NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393803 |
1qrj   |
4311 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qrj
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 141
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 2.818
_Distance_constraint_stats_list.Viol_max 1.337
_Distance_constraint_stats_list.Viol_rms 0.1517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0200
_Distance_constraint_stats_list.Viol_average_violations_only 0.4696
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 2 MET 0.000 0.000 . 0 "[ ]"
2 3 LYS 0.000 0.000 . 0 "[ ]"
2 4 ASP 0.006 0.006 1 0 "[ ]"
2 5 LEU 0.006 0.006 1 0 "[ ]"
2 6 GLN 0.000 0.000 . 0 "[ ]"
2 7 ALA 0.000 0.000 . 0 "[ ]"
2 8 ILE 0.000 0.000 . 0 "[ ]"
2 9 LYS 0.000 0.000 . 0 "[ ]"
2 10 GLN 0.005 0.005 1 0 "[ ]"
2 11 GLU 0.005 0.005 1 0 "[ ]"
2 12 VAL 0.000 0.000 . 0 "[ ]"
2 13 SER 0.000 0.000 . 0 "[ ]"
2 14 GLN 0.000 0.000 . 0 "[ ]"
2 15 ALA 0.000 0.000 . 0 "[ ]"
2 16 ALA 0.000 0.000 . 0 "[ ]"
2 17 PRO 0.000 0.000 . 0 "[ ]"
2 18 GLY 1.254 1.196 1 1 [+]
2 19 SER 1.552 1.337 1 1 [+]
2 20 PRO 0.000 0.000 . 0 "[ ]"
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 22 PHE 2.806 1.337 1 1 [+]
2 25 THR 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 2 MET HA 2 3 LYS H . . 5.000 3.546 3.546 3.546 . 0 0 "[ ]" 1
2 2 2 MET H 2 3 LYS H . . 2.900 2.900 2.900 2.900 . 0 0 "[ ]" 1
3 2 2 MET H 2 4 ASP H . . 5.500 4.767 4.767 4.767 . 0 0 "[ ]" 1
4 2 2 MET HA 2 5 LEU H . . 5.000 3.446 3.446 3.446 . 0 0 "[ ]" 1
5 2 2 MET HA 2 6 GLN H . . 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
6 2 2 MET HA 2 5 LEU MD1 . . 3.300 2.685 2.685 2.685 . 0 0 "[ ]" 1
7 2 2 MET HB2 2 5 LEU MD1 . . 5.000 4.794 4.794 4.794 . 0 0 "[ ]" 1
8 2 2 MET QG 2 5 LEU MD1 . . 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 1
9 2 2 MET ME 2 5 LEU MD1 . . 3.300 1.800 1.800 1.800 . 0 0 "[ ]" 1
10 2 2 MET ME 2 5 LEU MD2 . . 5.500 3.753 3.753 3.753 . 0 0 "[ ]" 1
11 2 2 MET HG3 2 6 GLN HE21 . . 5.000 2.782 2.782 2.782 . 0 0 "[ ]" 1
12 2 2 MET ME 2 6 GLN HE21 . . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 1
13 2 2 MET ME 2 6 GLN HE22 . . 5.000 3.389 3.389 3.389 . 0 0 "[ ]" 1
14 2 3 LYS HA 2 4 ASP H . . 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1
15 2 3 LYS H 2 4 ASP H . . 2.900 2.805 2.805 2.805 . 0 0 "[ ]" 1
16 2 3 LYS H 2 5 LEU H . . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
17 2 3 LYS H 2 6 GLN H . . 5.000 4.422 4.422 4.422 . 0 0 "[ ]" 1
18 2 3 LYS HA 2 6 GLN H . . 5.000 3.245 3.245 3.245 . 0 0 "[ ]" 1
19 2 3 LYS HA 2 6 GLN QB . . 3.800 2.183 2.183 2.183 . 0 0 "[ ]" 1
20 2 3 LYS HA 2 7 ALA H . . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
21 2 3 LYS QG 2 4 ASP HA . . 5.500 5.202 5.202 5.202 . 0 0 "[ ]" 1
22 2 3 LYS QB 2 5 LEU H . . 5.500 4.753 4.753 4.753 . 0 0 "[ ]" 1
23 2 3 LYS HA 2 6 GLN HE21 . . 5.500 3.460 3.460 3.460 . 0 0 "[ ]" 1
24 2 3 LYS HA 2 7 ALA MB . . 5.500 4.721 4.721 4.721 . 0 0 "[ ]" 1
25 2 4 ASP HA 2 5 LEU H . . 5.500 3.645 3.645 3.645 . 0 0 "[ ]" 1
26 2 4 ASP H 2 5 LEU H . . 2.900 2.906 2.906 2.906 0.006 1 0 "[ ]" 1
27 2 4 ASP H 2 6 GLN H . . 5.000 4.021 4.021 4.021 . 0 0 "[ ]" 1
28 2 4 ASP H 2 7 ALA H . . 5.000 4.779 4.779 4.779 . 0 0 "[ ]" 1
29 2 4 ASP HA 2 7 ALA H . . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
30 2 4 ASP HA 2 7 ALA MB . . 3.300 3.015 3.015 3.015 . 0 0 "[ ]" 1
31 2 4 ASP HA 2 8 ILE MD . . 5.500 3.856 3.856 3.856 . 0 0 "[ ]" 1
32 2 5 LEU HA 2 6 GLN H . . 5.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
33 2 5 LEU H 2 6 GLN H . . 2.900 2.685 2.685 2.685 . 0 0 "[ ]" 1
34 2 5 LEU H 2 7 ALA H . . 5.000 4.507 4.507 4.507 . 0 0 "[ ]" 1
35 2 5 LEU H 2 8 ILE H . . 5.000 4.744 4.744 4.744 . 0 0 "[ ]" 1
36 2 5 LEU HA 2 8 ILE H . . 5.000 3.391 3.391 3.391 . 0 0 "[ ]" 1
37 2 5 LEU HA 2 8 ILE HB . . 5.000 2.464 2.464 2.464 . 0 0 "[ ]" 1
38 2 5 LEU HA 2 9 LYS H . . 5.000 3.956 3.956 3.956 . 0 0 "[ ]" 1
39 2 5 LEU MD2 2 8 ILE MD . . 3.300 2.622 2.622 2.622 . 0 0 "[ ]" 1
40 2 5 LEU MD2 2 8 ILE MG . . 5.500 3.524 3.524 3.524 . 0 0 "[ ]" 1
41 2 5 LEU HA 2 8 ILE MD . . 3.300 2.051 2.051 2.051 . 0 0 "[ ]" 1
42 2 6 GLN HA 2 7 ALA H . . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
43 2 6 GLN H 2 7 ALA H . . 2.900 2.834 2.834 2.834 . 0 0 "[ ]" 1
44 2 6 GLN H 2 8 ILE H . . 5.000 4.017 4.017 4.017 . 0 0 "[ ]" 1
45 2 6 GLN H 2 9 LYS H . . 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1
46 2 6 GLN HA 2 9 LYS H . . 5.000 3.369 3.369 3.369 . 0 0 "[ ]" 1
47 2 6 GLN HA 2 9 LYS HB2 . . 5.000 3.632 3.632 3.632 . 0 0 "[ ]" 1
48 2 6 GLN HA 2 9 LYS HB3 . . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 1
49 2 6 GLN HA 2 10 GLN H . . 5.000 4.351 4.351 4.351 . 0 0 "[ ]" 1
50 2 6 GLN H 2 7 ALA MB . . 5.000 4.332 4.332 4.332 . 0 0 "[ ]" 1
51 2 7 ALA HA 2 8 ILE H . . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
52 2 7 ALA H 2 8 ILE H . . 2.900 2.764 2.764 2.764 . 0 0 "[ ]" 1
53 2 7 ALA H 2 9 LYS H . . 5.000 4.356 4.356 4.356 . 0 0 "[ ]" 1
54 2 7 ALA H 2 10 GLN H . . 5.000 4.674 4.674 4.674 . 0 0 "[ ]" 1
55 2 7 ALA HA 2 10 GLN H . . 5.000 3.311 3.311 3.311 . 0 0 "[ ]" 1
56 2 7 ALA HA 2 10 GLN QB . . 3.300 2.447 2.447 2.447 . 0 0 "[ ]" 1
57 2 7 ALA HA 2 11 GLU H . . 5.000 3.887 3.887 3.887 . 0 0 "[ ]" 1
58 2 7 ALA MB 2 11 GLU QG . . 5.000 4.197 4.197 4.197 . 0 0 "[ ]" 1
59 2 8 ILE HA 2 9 LYS H . . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
60 2 8 ILE H 2 9 LYS H . . 2.900 2.752 2.752 2.752 . 0 0 "[ ]" 1
61 2 8 ILE H 2 10 GLN H . . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
62 2 8 ILE HA 2 11 GLU H . . 5.000 3.747 3.747 3.747 . 0 0 "[ ]" 1
63 2 8 ILE HA 2 11 GLU QB . . 5.000 4.110 4.110 4.110 . 0 0 "[ ]" 1
64 2 8 ILE HA 2 12 VAL H . . 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1
65 2 8 ILE MG 2 12 VAL MG2 . . 3.800 1.954 1.954 1.954 . 0 0 "[ ]" 1
66 2 8 ILE HA 2 11 GLU QG . . 5.000 2.108 2.108 2.108 . 0 0 "[ ]" 1
67 2 8 ILE HB 2 11 GLU QG . . 5.500 4.601 4.601 4.601 . 0 0 "[ ]" 1
68 2 8 ILE MG 2 11 GLU QG . . 5.500 3.284 3.284 3.284 . 0 0 "[ ]" 1
69 2 8 ILE HG12 2 11 GLU QG . . 5.500 4.048 4.048 4.048 . 0 0 "[ ]" 1
70 2 9 LYS HA 2 10 GLN H . . 5.500 3.545 3.545 3.545 . 0 0 "[ ]" 1
71 2 9 LYS H 2 10 GLN H . . 2.900 2.690 2.690 2.690 . 0 0 "[ ]" 1
72 2 9 LYS H 2 11 GLU H . . 5.000 4.988 4.988 4.988 . 0 0 "[ ]" 1
73 2 9 LYS HA 2 12 VAL H . . 5.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
74 2 9 LYS HA 2 12 VAL HB . . 3.800 2.481 2.481 2.481 . 0 0 "[ ]" 1
75 2 9 LYS HA 2 12 VAL MG1 . . 3.800 3.331 3.331 3.331 . 0 0 "[ ]" 1
76 2 9 LYS HA 2 12 VAL MG2 . . 3.800 3.452 3.452 3.452 . 0 0 "[ ]" 1
77 2 9 LYS HA 2 13 SER H . . 5.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
78 2 10 GLN H 2 11 GLU H . . 2.900 2.905 2.905 2.905 0.005 1 0 "[ ]" 1
79 2 10 GLN HA 2 11 GLU H . . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
80 2 10 GLN H 2 12 VAL H . . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
81 2 10 GLN H 2 13 SER H . . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
82 2 10 GLN HA 2 13 SER H . . 5.000 3.366 3.366 3.366 . 0 0 "[ ]" 1
83 2 10 GLN HA 2 13 SER HB2 . . 5.000 2.521 2.521 2.521 . 0 0 "[ ]" 1
84 2 10 GLN HA 2 13 SER HB3 . . 5.000 3.954 3.954 3.954 . 0 0 "[ ]" 1
85 2 10 GLN QB 2 12 VAL H . . 5.500 4.160 4.160 4.160 . 0 0 "[ ]" 1
86 2 10 GLN QB 2 13 SER H . . 5.500 4.809 4.809 4.809 . 0 0 "[ ]" 1
87 2 11 GLU H 2 12 VAL H . . 3.300 2.867 2.867 2.867 . 0 0 "[ ]" 1
88 2 11 GLU H 2 13 SER H . . 5.000 4.622 4.622 4.622 . 0 0 "[ ]" 1
89 2 11 GLU HA 2 13 SER H . . 5.000 4.835 4.835 4.835 . 0 0 "[ ]" 1
90 2 11 GLU HA 2 14 GLN QB . . 5.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
91 2 11 GLU QG 2 12 VAL MG2 . . 5.500 2.893 2.893 2.893 . 0 0 "[ ]" 1
92 2 11 GLU H 2 25 THR MG . . 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
93 2 12 VAL H 2 12 VAL MG2 . . 3.300 2.716 2.716 2.716 . 0 0 "[ ]" 1
94 2 12 VAL H 2 13 SER H . . 3.300 2.643 2.643 2.643 . 0 0 "[ ]" 1
95 2 12 VAL HA 2 13 SER H . . 5.000 3.635 3.635 3.635 . 0 0 "[ ]" 1
96 2 12 VAL H 2 14 GLN H . . 5.500 4.126 4.126 4.126 . 0 0 "[ ]" 1
97 2 12 VAL HA 2 15 ALA H . . 5.000 3.168 3.168 3.168 . 0 0 "[ ]" 1
98 2 12 VAL HA 2 15 ALA MB . . 3.300 2.632 2.632 2.632 . 0 0 "[ ]" 1
99 2 12 VAL MG2 2 15 ALA MB . . 5.000 3.688 3.688 3.688 . 0 0 "[ ]" 1
100 2 12 VAL MG1 2 15 ALA MB . . 5.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
101 2 12 VAL MG1 2 15 ALA H . . 5.500 4.155 4.155 4.155 . 0 0 "[ ]" 1
102 2 12 VAL MG2 2 15 ALA H . . 5.500 4.844 4.844 4.844 . 0 0 "[ ]" 1
103 2 13 SER H 2 13 SER HA . . 2.700 2.644 2.644 2.644 . 0 0 "[ ]" 1
104 2 13 SER H 2 14 GLN H . . 5.000 3.016 3.016 3.016 . 0 0 "[ ]" 1
105 2 13 SER HB2 2 14 GLN H . . 5.000 3.007 3.007 3.007 . 0 0 "[ ]" 1
106 2 13 SER HB3 2 14 GLN H . . 5.000 2.905 2.905 2.905 . 0 0 "[ ]" 1
107 2 13 SER HA 2 14 GLN H . . 3.800 3.625 3.625 3.625 . 0 0 "[ ]" 1
108 2 13 SER H 2 15 ALA H . . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
109 2 13 SER HA 2 15 ALA H . . 5.000 4.371 4.371 4.371 . 0 0 "[ ]" 1
110 2 13 SER HA 2 15 ALA MB . . 5.500 4.588 4.588 4.588 . 0 0 "[ ]" 1
111 2 14 GLN H 2 15 ALA H . . 2.900 2.795 2.795 2.795 . 0 0 "[ ]" 1
112 2 14 GLN HA 2 15 ALA H . . 3.800 3.607 3.607 3.607 . 0 0 "[ ]" 1
113 2 15 ALA H 2 16 ALA H . . 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 1
114 2 15 ALA HA 2 16 ALA H . . 2.900 2.548 2.548 2.548 . 0 0 "[ ]" 1
115 2 15 ALA MB 2 16 ALA H . . 2.700 2.340 2.340 2.340 . 0 0 "[ ]" 1
116 2 15 ALA MB 2 19 SER H . . 5.500 4.668 4.668 4.668 . 0 0 "[ ]" 1
117 2 16 ALA HA 2 17 PRO HD2 . . 3.300 2.861 2.861 2.861 . 0 0 "[ ]" 1
118 2 16 ALA HA 2 17 PRO HD3 . . 3.300 2.086 2.086 2.086 . 0 0 "[ ]" 1
119 2 16 ALA HA 2 17 PRO HG2 . . 5.000 4.754 4.754 4.754 . 0 0 "[ ]" 1
120 2 16 ALA HA 2 17 PRO HG3 . . 5.500 4.337 4.337 4.337 . 0 0 "[ ]" 1
121 2 16 ALA MB 2 17 PRO HD2 . . 3.300 2.195 2.195 2.195 . 0 0 "[ ]" 1
122 2 16 ALA MB 2 17 PRO HD3 . . 3.300 2.849 2.849 2.849 . 0 0 "[ ]" 1
123 2 16 ALA MB 2 17 PRO HG2 . . 5.000 4.080 4.080 4.080 . 0 0 "[ ]" 1
124 2 16 ALA MB 2 17 PRO HG3 . . 5.000 4.484 4.484 4.484 . 0 0 "[ ]" 1
125 2 16 ALA MB 2 19 SER H . . 5.000 2.681 2.681 2.681 . 0 0 "[ ]" 1
126 2 16 ALA MB 2 19 SER HB2 . . 5.000 1.979 1.979 1.979 . 0 0 "[ ]" 1
127 2 16 ALA MB 2 19 SER HB3 . . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 1
128 2 17 PRO HA 2 18 GLY H . . 5.500 2.404 2.404 2.404 . 0 0 "[ ]" 1
129 2 17 PRO HA 2 19 SER H . . 5.000 4.066 4.066 4.066 . 0 0 "[ ]" 1
130 2 18 GLY H 2 19 SER H . . 3.300 2.147 2.147 2.147 . 0 0 "[ ]" 1
131 2 18 GLY HA2 2 19 SER H . . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
132 2 18 GLY HA3 2 19 SER H . . 3.300 3.075 3.075 3.075 . 0 0 "[ ]" 1
133 2 18 GLY H 2 22 PHE QD . . 5.000 5.058 5.058 5.058 0.058 1 0 "[ ]" 1
134 2 18 GLY H 2 22 PHE QE . . 5.500 6.696 6.696 6.696 1.196 1 1 [+] 1
135 2 19 SER H 2 22 PHE H . . 5.500 5.118 5.118 5.118 . 0 0 "[ ]" 1
136 2 19 SER H 2 22 PHE HB3 . . 5.000 5.215 5.215 5.215 0.215 1 0 "[ ]" 1
137 2 19 SER H 2 22 PHE QD . . 5.000 6.337 6.337 6.337 1.337 1 1 [+] 1
138 2 19 SER HA 2 20 PRO HD2 . . 2.900 2.561 2.561 2.561 . 0 0 "[ ]" 1
139 2 19 SER HA 2 20 PRO HD3 . . 2.900 1.954 1.954 1.954 . 0 0 "[ ]" 1
140 2 20 PRO HA 2 21 GLN H . . 5.500 2.662 2.662 2.662 . 0 0 "[ ]" 1
141 2 20 PRO QD 2 21 GLN H . . 5.500 3.867 3.867 3.867 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 107
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.136
_Distance_constraint_stats_list.Viol_max 0.705
_Distance_constraint_stats_list.Viol_rms 0.0745
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0106
_Distance_constraint_stats_list.Viol_average_violations_only 0.2272
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 37 ALA 0.000 0.000 . 0 "[ ]"
2 38 LYS 0.000 0.000 . 0 "[ ]"
2 39 ASP 0.000 0.000 . 0 "[ ]"
2 40 LEU 0.000 0.000 . 0 "[ ]"
2 41 GLN 0.000 0.000 . 0 "[ ]"
2 42 ASP 0.000 0.000 . 0 "[ ]"
2 43 LEU 0.000 0.000 . 0 "[ ]"
2 44 LEU 0.000 0.000 . 0 "[ ]"
2 45 GLN 0.021 0.021 1 0 "[ ]"
2 46 TYR 1.116 0.705 1 1 [+]
2 47 LEU 0.105 0.068 1 0 "[ ]"
2 48 CYS 0.021 0.021 1 0 "[ ]"
2 49 SER 0.000 0.000 . 0 "[ ]"
2 50 SER 0.000 0.000 . 0 "[ ]"
2 52 VAL 0.000 0.000 . 0 "[ ]"
2 53 ALA 0.000 0.000 . 0 "[ ]"
2 102 TRP 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 37 ALA HA 2 38 LYS H . . 5.500 3.582 3.582 3.582 . 0 0 "[ ]" 2
2 2 37 ALA H 2 38 LYS H . . 2.900 2.843 2.843 2.843 . 0 0 "[ ]" 2
3 2 37 ALA H 2 39 ASP H . . 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 2
4 2 37 ALA H 2 40 LEU H . . 5.500 4.662 4.662 4.662 . 0 0 "[ ]" 2
5 2 37 ALA HA 2 40 LEU H . . 5.000 3.347 3.347 3.347 . 0 0 "[ ]" 2
6 2 37 ALA HA 2 41 GLN H . . 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 2
7 2 37 ALA HA 2 40 LEU QD . . 3.300 2.668 2.668 2.668 . 0 0 "[ ]" 2
8 2 37 ALA H 2 38 LYS QD . . 5.500 4.848 4.848 4.848 . 0 0 "[ ]" 2
9 2 38 LYS HA 2 39 ASP H . . 5.000 3.638 3.638 3.638 . 0 0 "[ ]" 2
10 2 38 LYS H 2 39 ASP H . . 2.900 2.826 2.826 2.826 . 0 0 "[ ]" 2
11 2 38 LYS H 2 40 LEU H . . 5.000 3.706 3.706 3.706 . 0 0 "[ ]" 2
12 2 38 LYS H 2 41 GLN H . . 5.500 4.616 4.616 4.616 . 0 0 "[ ]" 2
13 2 38 LYS HA 2 41 GLN H . . 5.000 3.234 3.234 3.234 . 0 0 "[ ]" 2
14 2 38 LYS HA 2 41 GLN QB . . 3.300 2.654 2.654 2.654 . 0 0 "[ ]" 2
15 2 38 LYS HA 2 42 ASP H . . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 2
16 2 38 LYS HA 2 41 GLN QG . . 3.800 3.465 3.465 3.465 . 0 0 "[ ]" 2
17 2 38 LYS QG 2 41 GLN QG . . 5.500 4.390 4.390 4.390 . 0 0 "[ ]" 2
18 2 39 ASP H 2 40 LEU H . . 2.900 2.708 2.708 2.708 . 0 0 "[ ]" 2
19 2 39 ASP HA 2 40 LEU H . . 5.000 3.548 3.548 3.548 . 0 0 "[ ]" 2
20 2 39 ASP H 2 41 GLN H . . 5.000 4.401 4.401 4.401 . 0 0 "[ ]" 2
21 2 39 ASP H 2 42 ASP H . . 5.500 5.048 5.048 5.048 . 0 0 "[ ]" 2
22 2 39 ASP HA 2 42 ASP H . . 5.000 3.552 3.552 3.552 . 0 0 "[ ]" 2
23 2 39 ASP HA 2 42 ASP HB2 . . 5.000 4.216 4.216 4.216 . 0 0 "[ ]" 2
24 2 39 ASP HA 2 42 ASP HB3 . . 5.000 2.955 2.955 2.955 . 0 0 "[ ]" 2
25 2 39 ASP HA 2 43 LEU H . . 5.000 3.747 3.747 3.747 . 0 0 "[ ]" 2
26 2 39 ASP HB3 2 40 LEU QD . . 5.500 4.034 4.034 4.034 . 0 0 "[ ]" 2
27 2 40 LEU HA 2 40 LEU QD . . 3.300 1.897 1.897 1.897 . 0 0 "[ ]" 2
28 2 40 LEU H 2 40 LEU QD . . 3.800 3.169 3.169 3.169 . 0 0 "[ ]" 2
29 2 40 LEU H 2 41 GLN H . . 2.900 2.582 2.582 2.582 . 0 0 "[ ]" 2
30 2 40 LEU H 2 42 ASP H . . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 2
31 2 40 LEU H 2 43 LEU H . . 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 2
32 2 40 LEU HA 2 43 LEU H . . 5.000 3.444 3.444 3.444 . 0 0 "[ ]" 2
33 2 40 LEU HA 2 43 LEU HB2 . . 5.000 3.678 3.678 3.678 . 0 0 "[ ]" 2
34 2 40 LEU HA 2 43 LEU HB3 . . 5.000 2.165 2.165 2.165 . 0 0 "[ ]" 2
35 2 40 LEU HA 2 43 LEU MD2 . . 3.300 2.942 2.942 2.942 . 0 0 "[ ]" 2
36 2 40 LEU QD 2 43 LEU MD2 . . 3.300 2.124 2.124 2.124 . 0 0 "[ ]" 2
37 2 41 GLN H 2 42 ASP H . . 2.900 2.874 2.874 2.874 . 0 0 "[ ]" 2
38 2 41 GLN H 2 43 LEU H . . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 2
39 2 41 GLN H 2 44 LEU H . . 5.000 4.699 4.699 4.699 . 0 0 "[ ]" 2
40 2 41 GLN HA 2 44 LEU H . . 5.500 3.726 3.726 3.726 . 0 0 "[ ]" 2
41 2 41 GLN HA 2 45 GLN H . . 5.000 4.597 4.597 4.597 . 0 0 "[ ]" 2
42 2 41 GLN HE22 2 45 GLN QG . . 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 2
43 2 41 GLN HE22 2 44 LEU MD2 . . 5.000 3.342 3.342 3.342 . 0 0 "[ ]" 2
44 2 42 ASP H 2 43 LEU H . . 2.900 2.645 2.645 2.645 . 0 0 "[ ]" 2
45 2 42 ASP H 2 44 LEU H . . 5.000 3.728 3.728 3.728 . 0 0 "[ ]" 2
46 2 42 ASP H 2 45 GLN H . . 5.000 4.727 4.727 4.727 . 0 0 "[ ]" 2
47 2 42 ASP HA 2 45 GLN H . . 5.000 3.061 3.061 3.061 . 0 0 "[ ]" 2
48 2 42 ASP HA 2 45 GLN QB . . 3.300 3.084 3.084 3.084 . 0 0 "[ ]" 2
49 2 42 ASP HA 2 46 TYR H . . 5.000 4.785 4.785 4.785 . 0 0 "[ ]" 2
50 2 43 LEU HA 2 43 LEU MD1 . . 3.300 2.162 2.162 2.162 . 0 0 "[ ]" 2
51 2 43 LEU H 2 44 LEU H . . 2.900 2.789 2.789 2.789 . 0 0 "[ ]" 2
52 2 43 LEU H 2 45 GLN H . . 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 2
53 2 43 LEU H 2 46 TYR H . . 5.500 5.115 5.115 5.115 . 0 0 "[ ]" 2
54 2 43 LEU HA 2 46 TYR H . . 5.000 3.635 3.635 3.635 . 0 0 "[ ]" 2
55 2 43 LEU HA 2 46 TYR HB2 . . 5.000 3.131 3.131 3.131 . 0 0 "[ ]" 2
56 2 43 LEU HA 2 46 TYR HB3 . . 5.000 1.993 1.993 1.993 . 0 0 "[ ]" 2
57 2 43 LEU HA 2 47 LEU H . . 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 2
58 2 43 LEU MD1 2 46 TYR QD . . 3.300 2.454 2.454 2.454 . 0 0 "[ ]" 2
59 2 43 LEU MD1 2 46 TYR QE . . 5.500 3.833 3.833 3.833 . 0 0 "[ ]" 2
60 2 43 LEU MD2 2 102 TRP HH2 . . 5.000 2.283 2.283 2.283 . 0 0 "[ ]" 2
61 2 43 LEU MD2 2 102 TRP HZ2 . . 5.000 3.558 3.558 3.558 . 0 0 "[ ]" 2
62 2 43 LEU MD2 2 102 TRP HZ3 . . 5.500 3.030 3.030 3.030 . 0 0 "[ ]" 2
63 2 43 LEU MD1 2 47 LEU HB3 . . 5.500 3.877 3.877 3.877 . 0 0 "[ ]" 2
64 2 43 LEU MD1 2 47 LEU HG . . 5.000 2.510 2.510 2.510 . 0 0 "[ ]" 2
65 2 43 LEU MD1 2 47 LEU MD1 . . 3.300 2.113 2.113 2.113 . 0 0 "[ ]" 2
66 2 44 LEU HA 2 44 LEU MD1 . . 3.300 2.305 2.305 2.305 . 0 0 "[ ]" 2
67 2 44 LEU H 2 45 GLN H . . 2.900 2.513 2.513 2.513 . 0 0 "[ ]" 2
68 2 44 LEU H 2 46 TYR H . . 5.000 3.739 3.739 3.739 . 0 0 "[ ]" 2
69 2 44 LEU H 2 47 LEU H . . 5.000 4.789 4.789 4.789 . 0 0 "[ ]" 2
70 2 44 LEU HA 2 47 LEU H . . 5.000 3.766 3.766 3.766 . 0 0 "[ ]" 2
71 2 44 LEU HA 2 48 CYS H . . 5.000 3.760 3.760 3.760 . 0 0 "[ ]" 2
72 2 44 LEU MD2 2 45 GLN H . . 5.500 4.035 4.035 4.035 . 0 0 "[ ]" 2
73 2 44 LEU MD1 2 45 GLN H . . 5.500 4.616 4.616 4.616 . 0 0 "[ ]" 2
74 2 44 LEU MD1 2 48 CYS H . . 5.000 4.148 4.148 4.148 . 0 0 "[ ]" 2
75 2 44 LEU MD1 2 48 CYS QB . . 5.000 3.768 3.768 3.768 . 0 0 "[ ]" 2
76 2 45 GLN H 2 46 TYR H . . 2.900 2.805 2.805 2.805 . 0 0 "[ ]" 2
77 2 45 GLN HA 2 46 TYR H . . 5.000 3.055 3.055 3.055 . 0 0 "[ ]" 2
78 2 45 GLN H 2 47 LEU H . . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 2
79 2 45 GLN H 2 48 CYS H . . 5.500 5.521 5.521 5.521 0.021 1 0 "[ ]" 2
80 2 45 GLN HA 2 48 CYS H . . 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 2
81 2 46 TYR H 2 47 LEU H . . 2.900 1.889 1.889 1.889 . 0 0 "[ ]" 2
82 2 46 TYR HA 2 47 LEU H . . 5.000 3.587 3.587 3.587 . 0 0 "[ ]" 2
83 2 46 TYR H 2 48 CYS H . . 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 2
84 2 46 TYR HA 2 46 TYR QD . . 2.700 3.005 3.005 3.005 0.305 1 0 "[ ]" 2
85 2 46 TYR HB2 2 46 TYR QD . . 3.300 2.441 2.441 2.441 . 0 0 "[ ]" 2
86 2 46 TYR HB3 2 46 TYR QD . . 3.300 2.393 2.393 2.393 . 0 0 "[ ]" 2
87 2 46 TYR QD 2 47 LEU MD1 . . 5.000 3.883 3.883 3.883 . 0 0 "[ ]" 2
88 2 46 TYR QD 2 47 LEU MD2 . . 3.300 3.368 3.368 3.368 0.068 1 0 "[ ]" 2
89 2 46 TYR QE 2 47 LEU MD1 . . 5.500 4.458 4.458 4.458 . 0 0 "[ ]" 2
90 2 46 TYR QE 2 47 LEU MD2 . . 3.300 3.337 3.337 3.337 0.037 1 0 "[ ]" 2
91 2 46 TYR H 2 46 TYR QD . . 3.300 4.005 4.005 4.005 0.705 1 1 [+] 2
92 2 46 TYR QD 2 47 LEU H . . 5.500 3.248 3.248 3.248 . 0 0 "[ ]" 2
93 2 47 LEU HA 2 48 CYS H . . 5.500 3.639 3.639 3.639 . 0 0 "[ ]" 2
94 2 47 LEU H 2 48 CYS H . . 2.900 2.486 2.486 2.486 . 0 0 "[ ]" 2
95 2 47 LEU HB2 2 48 CYS H . . 3.300 2.801 2.801 2.801 . 0 0 "[ ]" 2
96 2 47 LEU HB3 2 48 CYS H . . 5.000 2.683 2.683 2.683 . 0 0 "[ ]" 2
97 2 48 CYS HA 2 49 SER H . . 3.300 2.680 2.680 2.680 . 0 0 "[ ]" 2
98 2 48 CYS H 2 49 SER H . . 5.000 4.516 4.516 4.516 . 0 0 "[ ]" 2
99 2 48 CYS HA 2 52 VAL HB . . 5.500 4.480 4.480 4.480 . 0 0 "[ ]" 2
100 2 48 CYS QB 2 52 VAL HB . . 5.000 2.351 2.351 2.351 . 0 0 "[ ]" 2
101 2 48 CYS QB 2 52 VAL QG . . 5.000 2.003 2.003 2.003 . 0 0 "[ ]" 2
102 2 48 CYS HA 2 52 VAL QG . . 5.000 3.888 3.888 3.888 . 0 0 "[ ]" 2
103 2 48 CYS H 2 52 VAL QG . . 5.000 4.329 4.329 4.329 . 0 0 "[ ]" 2
104 2 48 CYS QB 2 53 ALA MB . . 5.500 4.453 4.453 4.453 . 0 0 "[ ]" 2
105 2 49 SER HA 2 50 SER H . . 3.300 2.914 2.914 2.914 . 0 0 "[ ]" 2
106 2 49 SER H 2 52 VAL QG . . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 2
107 2 49 SER H 2 53 ALA MB . . 5.500 4.731 4.731 4.731 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 278
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 20.361
_Distance_constraint_stats_list.Viol_max 7.673
_Distance_constraint_stats_list.Viol_rms 0.5994
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0732
_Distance_constraint_stats_list.Viol_average_violations_only 1.0716
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 118 TRP 0.026 0.026 1 0 "[ ]"
2 119 ALA 0.000 0.000 . 0 "[ ]"
2 121 ILE 0.000 0.000 . 0 "[ ]"
2 122 LEU 0.000 0.000 . 0 "[ ]"
2 125 LEU 0.000 0.000 . 0 "[ ]"
2 129 TYR 0.000 0.000 . 0 "[ ]"
2 130 HIS 0.000 0.000 . 0 "[ ]"
2 133 VAL 0.000 0.000 . 0 "[ ]"
2 136 LEU 0.000 0.000 . 0 "[ ]"
2 137 ASN 0.000 0.000 . 0 "[ ]"
2 139 ALA 0.000 0.000 . 0 "[ ]"
2 140 LEU 0.000 0.000 . 0 "[ ]"
2 143 GLY 0.026 0.026 1 0 "[ ]"
2 144 LEU 0.000 0.000 . 0 "[ ]"
2 148 THR 0.000 0.000 . 0 "[ ]"
2 149 PRO 0.000 0.000 . 0 "[ ]"
2 150 LYS 0.000 0.000 . 0 "[ ]"
2 151 ASP 0.000 0.000 . 0 "[ ]"
2 153 ILE 0.000 0.000 . 0 "[ ]"
2 154 LEU 0.000 0.000 . 0 "[ ]"
2 155 ARG 0.000 0.000 . 0 "[ ]"
2 157 LEU 0.000 0.000 . 0 "[ ]"
2 158 ALA 0.000 0.000 . 0 "[ ]"
2 159 TYR 0.178 0.112 1 0 "[ ]"
2 161 ASN 0.000 0.000 . 0 "[ ]"
2 162 ALA 0.000 0.000 . 0 "[ ]"
2 163 ASN 0.000 0.000 . 0 "[ ]"
2 164 LYS 0.000 0.000 . 0 "[ ]"
2 165 GLU 0.000 0.000 . 0 "[ ]"
2 167 GLN 0.000 0.000 . 0 "[ ]"
2 169 LEU 0.000 0.000 . 0 "[ ]"
2 170 LEU 0.112 0.112 1 0 "[ ]"
2 171 GLN 0.066 0.066 1 0 "[ ]"
2 173 ARG 0.000 0.000 . 0 "[ ]"
2 175 HIS 0.000 0.000 . 0 "[ ]"
2 176 THR 0.000 0.000 . 0 "[ ]"
2 179 PRO 0.000 0.000 . 0 "[ ]"
2 180 LEU 0.000 0.000 . 0 "[ ]"
2 181 GLY 0.287 0.283 1 0 "[ ]"
2 182 ASP 0.004 0.004 1 0 "[ ]"
2 183 MET 0.000 0.000 . 0 "[ ]"
2 184 LEU 0.000 0.000 . 0 "[ ]"
2 185 ARG 0.283 0.283 1 0 "[ ]"
2 186 ALA 0.019 0.019 1 0 "[ ]"
2 187 CYS 0.019 0.019 1 0 "[ ]"
2 188 GLN 0.019 0.019 1 0 "[ ]"
2 189 THR 0.000 0.000 . 0 "[ ]"
2 190 TRP 13.510 7.673 1 1 [+]
2 191 THR 0.080 0.080 1 0 "[ ]"
2 192 PRO 13.571 7.673 1 1 [+]
2 193 LYS 1.476 1.386 1 1 [+]
2 194 ASP 2.227 1.386 1 1 [+]
2 195 LYS 2.784 1.743 1 1 [+]
2 196 THR 3.411 1.743 1 1 [+]
2 197 LYS 1.483 1.483 1 1 [+]
2 198 VAL 0.301 0.301 1 0 "[ ]"
2 199 LEU 0.301 0.301 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 180 LEU H 2 180 LEU MD2 . . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 3
2 2 180 LEU H 2 180 LEU MD1 . . 5.000 3.937 3.937 3.937 . 0 0 "[ ]" 3
3 2 180 LEU H 2 181 GLY H . . 5.500 2.412 2.412 2.412 . 0 0 "[ ]" 3
4 2 180 LEU H 2 182 ASP H . . 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 3
5 2 180 LEU H 2 183 MET H . . 5.000 4.707 4.707 4.707 . 0 0 "[ ]" 3
6 2 180 LEU HA 2 183 MET H . . 5.000 3.020 3.020 3.020 . 0 0 "[ ]" 3
7 2 180 LEU HA 2 184 LEU H . . 5.000 4.306 4.306 4.306 . 0 0 "[ ]" 3
8 2 180 LEU MD1 2 183 MET ME . . 3.300 2.716 2.716 2.716 . 0 0 "[ ]" 3
9 2 180 LEU MD1 2 183 MET QB . . 5.000 3.062 3.062 3.062 . 0 0 "[ ]" 3
10 2 180 LEU HG 2 184 LEU QD . . 3.300 1.819 1.819 1.819 . 0 0 "[ ]" 3
11 2 181 GLY H 2 182 ASP H . . 2.900 2.904 2.904 2.904 0.004 1 0 "[ ]" 3
12 2 181 GLY H 2 183 MET H . . 5.000 4.281 4.281 4.281 . 0 0 "[ ]" 3
13 2 181 GLY H 2 184 LEU H . . 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 3
14 2 181 GLY HA3 2 185 ARG H . . 5.000 5.283 5.283 5.283 0.283 1 0 "[ ]" 3
15 2 181 GLY HA2 2 184 LEU QD . . 5.500 2.957 2.957 2.957 . 0 0 "[ ]" 3
16 2 181 GLY HA3 2 184 LEU QD . . 5.500 4.286 4.286 4.286 . 0 0 "[ ]" 3
17 2 182 ASP HA 2 183 MET H . . 5.000 3.607 3.607 3.607 . 0 0 "[ ]" 3
18 2 182 ASP H 2 183 MET H . . 2.900 2.542 2.542 2.542 . 0 0 "[ ]" 3
19 2 182 ASP H 2 184 LEU H . . 5.000 3.966 3.966 3.966 . 0 0 "[ ]" 3
20 2 182 ASP H 2 185 ARG H . . 5.500 4.664 4.664 4.664 . 0 0 "[ ]" 3
21 2 182 ASP HA 2 185 ARG H . . 5.000 3.328 3.328 3.328 . 0 0 "[ ]" 3
22 2 182 ASP HA 2 185 ARG QB . . 3.300 2.460 2.460 2.460 . 0 0 "[ ]" 3
23 2 182 ASP HA 2 186 ALA H . . 5.000 4.708 4.708 4.708 . 0 0 "[ ]" 3
24 2 183 MET HA 2 184 LEU H . . 5.000 3.575 3.575 3.575 . 0 0 "[ ]" 3
25 2 183 MET H 2 184 LEU H . . 2.900 2.612 2.612 2.612 . 0 0 "[ ]" 3
26 2 183 MET H 2 185 ARG H . . 5.500 3.834 3.834 3.834 . 0 0 "[ ]" 3
27 2 183 MET HA 2 186 ALA H . . 5.000 3.221 3.221 3.221 . 0 0 "[ ]" 3
28 2 183 MET HA 2 186 ALA MB . . 3.300 2.520 2.520 2.520 . 0 0 "[ ]" 3
29 2 184 LEU HA 2 184 LEU QD . . 3.300 1.897 1.897 1.897 . 0 0 "[ ]" 3
30 2 184 LEU HA 2 185 ARG H . . 5.500 3.482 3.482 3.482 . 0 0 "[ ]" 3
31 2 184 LEU H 2 185 ARG H . . 2.900 2.446 2.446 2.446 . 0 0 "[ ]" 3
32 2 184 LEU H 2 186 ALA H . . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 3
33 2 184 LEU H 2 187 CYS H . . 5.500 4.754 4.754 4.754 . 0 0 "[ ]" 3
34 2 184 LEU HA 2 187 CYS H . . 5.500 3.266 3.266 3.266 . 0 0 "[ ]" 3
35 2 184 LEU HA 2 188 GLN H . . 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 3
36 2 184 LEU QD 2 185 ARG H . . 5.000 3.880 3.880 3.880 . 0 0 "[ ]" 3
37 2 184 LEU QD 2 188 GLN H . . 5.500 4.641 4.641 4.641 . 0 0 "[ ]" 3
38 2 185 ARG H 2 186 ALA H . . 2.900 2.300 2.300 2.300 . 0 0 "[ ]" 3
39 2 185 ARG HA 2 186 ALA H . . 3.800 3.464 3.464 3.464 . 0 0 "[ ]" 3
40 2 185 ARG HA 2 187 CYS H . . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 3
41 2 185 ARG H 2 187 CYS H . . 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 3
42 2 185 ARG H 2 188 GLN H . . 5.000 4.343 4.343 4.343 . 0 0 "[ ]" 3
43 2 185 ARG HA 2 188 GLN H . . 5.000 3.283 3.283 3.283 . 0 0 "[ ]" 3
44 2 185 ARG HA 2 188 GLN HB2 . . 3.800 3.647 3.647 3.647 . 0 0 "[ ]" 3
45 2 185 ARG HA 2 188 GLN HB3 . . 3.800 2.126 2.126 2.126 . 0 0 "[ ]" 3
46 2 186 ALA H 2 187 CYS H . . 2.900 2.200 2.200 2.200 . 0 0 "[ ]" 3
47 2 186 ALA HA 2 187 CYS H . . 5.000 3.573 3.573 3.573 . 0 0 "[ ]" 3
48 2 186 ALA H 2 188 GLN H . . 3.300 3.319 3.319 3.319 0.019 1 0 "[ ]" 3
49 2 187 CYS H 2 188 GLN H . . 2.900 2.217 2.217 2.217 . 0 0 "[ ]" 3
50 2 187 CYS HA 2 188 GLN H . . 5.000 3.484 3.484 3.484 . 0 0 "[ ]" 3
51 2 187 CYS H 2 189 THR H . . 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 3
52 2 187 CYS H 2 190 TRP H . . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 3
53 2 187 CYS HA 2 190 TRP H . . 5.500 3.027 3.027 3.027 . 0 0 "[ ]" 3
54 2 129 TYR QD 2 187 CYS H . . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 3
55 2 129 TYR QD 2 187 CYS HB2 . . 5.500 2.718 2.718 2.718 . 0 0 "[ ]" 3
56 2 188 GLN HA 2 189 THR H . . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 3
57 2 188 GLN H 2 189 THR H . . 5.000 2.997 2.997 2.997 . 0 0 "[ ]" 3
58 2 188 GLN H 2 190 TRP H . . 5.500 4.440 4.440 4.440 . 0 0 "[ ]" 3
59 2 188 GLN HA 2 190 TRP H . . 5.500 5.316 5.316 5.316 . 0 0 "[ ]" 3
60 2 188 GLN HB3 2 189 THR H . . 5.000 3.870 3.870 3.870 . 0 0 "[ ]" 3
61 2 188 GLN HG2 2 189 THR H . . 5.000 2.269 2.269 2.269 . 0 0 "[ ]" 3
62 2 188 GLN HB3 2 189 THR MG . . 5.000 4.862 4.862 4.862 . 0 0 "[ ]" 3
63 2 188 GLN HG2 2 189 THR MG . . 3.300 2.761 2.761 2.761 . 0 0 "[ ]" 3
64 2 188 GLN HG3 2 189 THR MG . . 3.300 2.984 2.984 2.984 . 0 0 "[ ]" 3
65 2 189 THR HA 2 190 TRP H . . 3.800 3.621 3.621 3.621 . 0 0 "[ ]" 3
66 2 189 THR H 2 190 TRP H . . 2.900 2.160 2.160 2.160 . 0 0 "[ ]" 3
67 2 189 THR MG 2 190 TRP H . . 3.300 1.880 1.880 1.880 . 0 0 "[ ]" 3
68 2 189 THR HB 2 190 TRP H . . 5.500 3.894 3.894 3.894 . 0 0 "[ ]" 3
69 2 190 TRP HA 2 191 THR H . . 2.700 2.614 2.614 2.614 . 0 0 "[ ]" 3
70 2 190 TRP H 2 191 THR H . . 5.000 3.055 3.055 3.055 . 0 0 "[ ]" 3
71 2 190 TRP HA 2 190 TRP HE1 . . 5.500 5.148 5.148 5.148 . 0 0 "[ ]" 3
72 2 190 TRP HA 2 190 TRP HD1 . . 5.000 2.606 2.606 2.606 . 0 0 "[ ]" 3
73 2 190 TRP HD1 2 191 THR H . . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 3
74 2 190 TRP H 2 191 THR MG . . 5.500 4.645 4.645 4.645 . 0 0 "[ ]" 3
75 2 190 TRP HH2 2 192 PRO HA . . 5.500 13.173 13.173 13.173 7.673 1 1 [+] 3
76 2 190 TRP HZ2 2 192 PRO HA . . 5.500 11.318 11.318 11.318 5.818 1 1 [+] 3
77 2 191 THR HA 2 192 PRO QD . . 3.300 1.829 1.829 1.829 . 0 0 "[ ]" 3
78 2 191 THR HB 2 192 PRO QD . . 3.800 3.880 3.880 3.880 0.080 1 0 "[ ]" 3
79 2 191 THR MG 2 192 PRO QD . . 5.000 3.261 3.261 3.261 . 0 0 "[ ]" 3
80 2 192 PRO HA 2 193 LYS H . . 2.700 2.377 2.377 2.377 . 0 0 "[ ]" 3
81 2 193 LYS H 2 193 LYS HA . . 2.700 2.789 2.789 2.789 0.089 1 0 "[ ]" 3
82 2 193 LYS HA 2 194 ASP H . . 2.700 2.230 2.230 2.230 . 0 0 "[ ]" 3
83 2 193 LYS H 2 194 ASP H . . 2.700 4.086 4.086 4.086 1.386 1 1 [+] 3
84 2 194 ASP H 2 194 ASP HA . . 2.700 2.731 2.731 2.731 0.031 1 0 "[ ]" 3
85 2 194 ASP HA 2 195 LYS H . . 2.700 2.343 2.343 2.343 . 0 0 "[ ]" 3
86 2 194 ASP H 2 195 LYS H . . 3.300 4.110 4.110 4.110 0.810 1 1 [+] 3
87 2 195 LYS H 2 195 LYS HA . . 2.700 2.931 2.931 2.931 0.231 1 0 "[ ]" 3
88 2 195 LYS HA 2 196 THR H . . 2.700 2.531 2.531 2.531 . 0 0 "[ ]" 3
89 2 195 LYS H 2 196 THR H . . 2.700 4.443 4.443 4.443 1.743 1 1 [+] 3
90 2 196 THR H 2 196 THR HA . . 2.700 2.885 2.885 2.885 0.185 1 0 "[ ]" 3
91 2 196 THR HA 2 197 LYS H . . 3.300 2.176 2.176 2.176 . 0 0 "[ ]" 3
92 2 196 THR H 2 197 LYS H . . 2.700 4.183 4.183 4.183 1.483 1 1 [+] 3
93 2 197 LYS HA 2 198 VAL H . . 3.300 2.309 2.309 2.309 . 0 0 "[ ]" 3
94 2 197 LYS H 2 198 VAL H . . 3.300 3.226 3.226 3.226 . 0 0 "[ ]" 3
95 2 198 VAL HA 2 199 LEU H . . 3.300 3.601 3.601 3.601 0.301 1 0 "[ ]" 3
96 2 198 VAL H 2 199 LEU H . . 3.300 2.255 2.255 2.255 . 0 0 "[ ]" 3
97 2 118 TRP H 2 139 ALA MB . . 5.000 4.242 4.242 4.242 . 0 0 "[ ]" 3
98 2 118 TRP QB 2 139 ALA MB . . 5.000 2.935 2.935 2.935 . 0 0 "[ ]" 3
99 2 118 TRP HA 2 139 ALA MB . . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 3
100 2 118 TRP HD1 2 139 ALA MB . . 5.500 3.805 3.805 3.805 . 0 0 "[ ]" 3
101 2 118 TRP HE1 2 143 GLY HA2 . . 5.000 4.495 4.495 4.495 . 0 0 "[ ]" 3
102 2 118 TRP HD1 2 143 GLY HA2 . . 5.500 5.526 5.526 5.526 0.026 1 0 "[ ]" 3
103 2 118 TRP HD1 2 143 GLY H . . 5.500 3.796 3.796 3.796 . 0 0 "[ ]" 3
104 2 118 TRP HE1 2 144 LEU MD2 . . 3.300 1.946 1.946 1.946 . 0 0 "[ ]" 3
105 2 118 TRP HH2 2 144 LEU MD2 . . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 3
106 2 118 TRP HZ2 2 144 LEU MD2 . . 3.300 2.837 2.837 2.837 . 0 0 "[ ]" 3
107 2 118 TRP HZ2 2 144 LEU MD1 . . 5.500 4.435 4.435 4.435 . 0 0 "[ ]" 3
108 2 118 TRP HZ2 2 148 THR MG . . 5.500 4.506 4.506 4.506 . 0 0 "[ ]" 3
109 2 121 ILE H 2 136 LEU MD2 . . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 3
110 2 121 ILE HB 2 136 LEU MD2 . . 3.300 2.872 2.872 2.872 . 0 0 "[ ]" 3
111 2 121 ILE MD 2 136 LEU MD2 . . 3.800 2.750 2.750 2.750 . 0 0 "[ ]" 3
112 2 121 ILE MG 2 136 LEU MD2 . . 2.900 2.410 2.410 2.410 . 0 0 "[ ]" 3
113 2 121 ILE MG 2 136 LEU MD1 . . 5.000 3.073 3.073 3.073 . 0 0 "[ ]" 3
114 2 121 ILE MG 2 136 LEU HG . . 5.000 2.146 2.146 2.146 . 0 0 "[ ]" 3
115 2 121 ILE MG 2 136 LEU HA . . 5.000 3.068 3.068 3.068 . 0 0 "[ ]" 3
116 2 121 ILE MG 2 139 ALA MB . . 5.000 3.441 3.441 3.441 . 0 0 "[ ]" 3
117 2 121 ILE MD 2 139 ALA MB . . 3.300 2.112 2.112 2.112 . 0 0 "[ ]" 3
118 2 119 ALA HA 2 157 LEU MD2 . . 3.300 3.200 3.200 3.200 . 0 0 "[ ]" 3
119 2 118 TRP HE1 2 153 ILE MG . . 5.500 4.762 4.762 4.762 . 0 0 "[ ]" 3
120 2 118 TRP HE1 2 153 ILE MD . . 5.000 4.237 4.237 4.237 . 0 0 "[ ]" 3
121 2 118 TRP HZ2 2 153 ILE MD . . 5.000 2.984 2.984 2.984 . 0 0 "[ ]" 3
122 2 118 TRP HH2 2 153 ILE MD . . 5.000 2.835 2.835 2.835 . 0 0 "[ ]" 3
123 2 118 TRP HH2 2 153 ILE MG . . 5.500 4.867 4.867 4.867 . 0 0 "[ ]" 3
124 2 118 TRP HE1 2 157 LEU MD1 . . 5.500 4.976 4.976 4.976 . 0 0 "[ ]" 3
125 2 118 TRP HZ3 2 157 LEU MD1 . . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 3
126 2 118 TRP HZ3 2 157 LEU MD2 . . 3.300 2.790 2.790 2.790 . 0 0 "[ ]" 3
127 2 118 TRP HE3 2 157 LEU MD2 . . 5.000 1.761 1.761 1.761 . 0 0 "[ ]" 3
128 2 122 LEU MD2 2 161 ASN HA . . 3.300 2.631 2.631 2.631 . 0 0 "[ ]" 3
129 2 122 LEU MD2 2 161 ASN QB . . 3.300 2.437 2.437 2.437 . 0 0 "[ ]" 3
130 2 125 LEU MD2 2 163 ASN HA . . 5.500 4.286 4.286 4.286 . 0 0 "[ ]" 3
131 2 125 LEU MD2 2 163 ASN HB2 . . 5.500 1.963 1.963 1.963 . 0 0 "[ ]" 3
132 2 125 LEU MD2 2 163 ASN HB3 . . 5.500 3.041 3.041 3.041 . 0 0 "[ ]" 3
133 2 125 LEU MD2 2 164 LYS H . . 3.300 2.941 2.941 2.941 . 0 0 "[ ]" 3
134 2 125 LEU MD2 2 164 LYS QB . . 5.500 3.456 3.456 3.456 . 0 0 "[ ]" 3
135 2 125 LEU MD2 2 165 GLU H . . 5.000 2.358 2.358 2.358 . 0 0 "[ ]" 3
136 2 129 TYR QD 2 162 ALA MB . . 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 3
137 2 129 TYR QE 2 162 ALA MB . . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 3
138 2 144 LEU MD2 2 150 LYS HA . . 5.500 4.339 4.339 4.339 . 0 0 "[ ]" 3
139 2 144 LEU MD1 2 150 LYS HA . . 3.300 2.400 2.400 2.400 . 0 0 "[ ]" 3
140 2 144 LEU MD1 2 150 LYS QB . . 5.000 1.803 1.803 1.803 . 0 0 "[ ]" 3
141 2 144 LEU MD1 2 150 LYS QD . . 5.500 4.316 4.316 4.316 . 0 0 "[ ]" 3
142 2 144 LEU MD1 2 150 LYS H . . 5.000 3.795 3.795 3.795 . 0 0 "[ ]" 3
143 2 144 LEU MD1 2 153 ILE MD . . 3.300 2.437 2.437 2.437 . 0 0 "[ ]" 3
144 2 144 LEU MD2 2 153 ILE MD . . 3.300 2.540 2.540 2.540 . 0 0 "[ ]" 3
145 2 144 LEU MD1 2 153 ILE MG . . 5.000 2.523 2.523 2.523 . 0 0 "[ ]" 3
146 2 144 LEU MD1 2 153 ILE HG12 . . 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 3
147 2 144 LEU MD2 2 153 ILE MG . . 5.500 2.572 2.572 2.572 . 0 0 "[ ]" 3
148 2 148 THR MG 2 153 ILE MD . . 3.300 2.910 2.910 2.910 . 0 0 "[ ]" 3
149 2 149 PRO HB2 2 151 ASP H . . 5.000 4.377 4.377 4.377 . 0 0 "[ ]" 3
150 2 149 PRO HB3 2 151 ASP H . . 5.000 4.885 4.885 4.885 . 0 0 "[ ]" 3
151 2 140 LEU MD1 2 157 LEU MD1 . . 3.300 1.945 1.945 1.945 . 0 0 "[ ]" 3
152 2 140 LEU MD1 2 157 LEU MD2 . . 5.500 4.177 4.177 4.177 . 0 0 "[ ]" 3
153 2 140 LEU MD2 2 157 LEU MD1 . . 5.500 1.818 1.818 1.818 . 0 0 "[ ]" 3
154 2 155 ARG HD2 2 179 PRO HA . . 5.000 2.589 2.589 2.589 . 0 0 "[ ]" 3
155 2 155 ARG HD3 2 179 PRO HA . . 5.000 4.009 4.009 4.009 . 0 0 "[ ]" 3
156 2 159 TYR HD1 2 176 THR MG . . 5.000 3.955 3.955 3.955 . 0 0 "[ ]" 3
157 2 159 TYR QE 2 176 THR MG . . 5.000 3.110 3.110 3.110 . 0 0 "[ ]" 3
158 2 159 TYR HD1 2 176 THR HA . . 5.500 5.233 5.233 5.233 . 0 0 "[ ]" 3
159 2 133 VAL MG1 2 154 LEU MD1 . . 5.000 2.352 2.352 2.352 . 0 0 "[ ]" 3
160 2 133 VAL MG1 2 154 LEU MD2 . . 3.800 3.181 3.181 3.181 . 0 0 "[ ]" 3
161 2 133 VAL MG1 2 158 ALA MB . . 5.000 2.440 2.440 2.440 . 0 0 "[ ]" 3
162 2 133 VAL MG2 2 158 ALA MB . . 3.800 2.828 2.828 2.828 . 0 0 "[ ]" 3
163 2 136 LEU MD2 2 157 LEU MD1 . . 5.000 1.844 1.844 1.844 . 0 0 "[ ]" 3
164 2 136 LEU MD1 2 157 LEU MD1 . . 3.800 3.121 3.121 3.121 . 0 0 "[ ]" 3
165 2 136 LEU MD2 2 157 LEU MD2 . . 3.300 2.693 2.693 2.693 . 0 0 "[ ]" 3
166 2 136 LEU MD1 2 157 LEU MD2 . . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 3
167 2 136 LEU MD2 2 154 LEU MD1 . . 5.000 2.870 2.870 2.870 . 0 0 "[ ]" 3
168 2 136 LEU MD1 2 154 LEU MD1 . . 3.300 2.218 2.218 2.218 . 0 0 "[ ]" 3
169 2 136 LEU HB2 2 154 LEU MD1 . . 3.800 2.927 2.927 2.927 . 0 0 "[ ]" 3
170 2 136 LEU HB3 2 154 LEU MD1 . . 3.800 1.892 1.892 1.892 . 0 0 "[ ]" 3
171 2 136 LEU HB2 2 154 LEU MD2 . . 5.500 4.840 4.840 4.840 . 0 0 "[ ]" 3
172 2 136 LEU MD2 2 158 ALA H . . 5.500 4.910 4.910 4.910 . 0 0 "[ ]" 3
173 2 136 LEU MD1 2 158 ALA H . . 5.500 3.135 3.135 3.135 . 0 0 "[ ]" 3
174 2 136 LEU MD1 2 158 ALA HA . . 5.000 2.548 2.548 2.548 . 0 0 "[ ]" 3
175 2 136 LEU MD1 2 158 ALA MB . . 3.300 2.808 2.808 2.808 . 0 0 "[ ]" 3
176 2 137 ASN HB2 2 154 LEU MD1 . . 5.000 3.112 3.112 3.112 . 0 0 "[ ]" 3
177 2 137 ASN HB3 2 154 LEU MD1 . . 5.000 4.260 4.260 4.260 . 0 0 "[ ]" 3
178 2 137 ASN HB2 2 154 LEU MD2 . . 5.000 2.165 2.165 2.165 . 0 0 "[ ]" 3
179 2 137 ASN HB3 2 154 LEU MD2 . . 5.000 3.749 3.749 3.749 . 0 0 "[ ]" 3
180 2 137 ASN HA 2 154 LEU MD1 . . 3.300 2.527 2.527 2.527 . 0 0 "[ ]" 3
181 2 137 ASN HA 2 154 LEU MD2 . . 3.300 2.989 2.989 2.989 . 0 0 "[ ]" 3
182 2 140 LEU MD1 2 153 ILE MD . . 5.500 4.313 4.313 4.313 . 0 0 "[ ]" 3
183 2 140 LEU MD1 2 153 ILE MG . . 5.000 2.378 2.378 2.378 . 0 0 "[ ]" 3
184 2 140 LEU MD2 2 153 ILE MD . . 5.000 2.653 2.653 2.653 . 0 0 "[ ]" 3
185 2 140 LEU MD2 2 153 ILE MG . . 3.300 1.671 1.671 1.671 . 0 0 "[ ]" 3
186 2 140 LEU MD1 2 154 LEU H . . 5.000 3.386 3.386 3.386 . 0 0 "[ ]" 3
187 2 140 LEU MD1 2 154 LEU HA . . 5.000 2.208 2.208 2.208 . 0 0 "[ ]" 3
188 2 140 LEU MD1 2 154 LEU MD1 . . 3.300 1.845 1.845 1.845 . 0 0 "[ ]" 3
189 2 140 LEU MD1 2 154 LEU MD2 . . 5.000 3.159 3.159 3.159 . 0 0 "[ ]" 3
190 2 140 LEU MD2 2 154 LEU MD1 . . 5.000 4.012 4.012 4.012 . 0 0 "[ ]" 3
191 2 140 LEU MD1 2 154 LEU HG . . 5.500 3.977 3.977 3.977 . 0 0 "[ ]" 3
192 2 159 TYR HD1 2 167 GLN HA . . 5.000 3.335 3.335 3.335 . 0 0 "[ ]" 3
193 2 159 TYR QE 2 167 GLN HA . . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 3
194 2 159 TYR HA 2 170 LEU MD1 . . 3.300 3.189 3.189 3.189 . 0 0 "[ ]" 3
195 2 159 TYR HD1 2 170 LEU MD1 . . 3.300 2.498 2.498 2.498 . 0 0 "[ ]" 3
196 2 159 TYR QE 2 170 LEU MD1 . . 5.000 4.035 4.035 4.035 . 0 0 "[ ]" 3
197 2 159 TYR HD1 2 170 LEU MD2 . . 5.000 4.683 4.683 4.683 . 0 0 "[ ]" 3
198 2 159 TYR QE 2 170 LEU MD2 . . 5.500 5.612 5.612 5.612 0.112 1 0 "[ ]" 3
199 2 159 TYR QE 2 171 GLN QB . . 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 3
200 2 159 TYR QE 2 171 GLN HG2 . . 5.000 3.200 3.200 3.200 . 0 0 "[ ]" 3
201 2 159 TYR QE 2 171 GLN HG3 . . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 3
202 2 129 TYR QE 2 170 LEU MD1 . . 5.000 3.403 3.403 3.403 . 0 0 "[ ]" 3
203 2 129 TYR QE 2 170 LEU MD2 . . 5.000 4.425 4.425 4.425 . 0 0 "[ ]" 3
204 2 171 GLN QB 2 176 THR MG . . 5.000 3.313 3.313 3.313 . 0 0 "[ ]" 3
205 2 171 GLN HG3 2 176 THR MG . . 3.800 3.646 3.646 3.646 . 0 0 "[ ]" 3
206 2 171 GLN HG2 2 176 THR MG . . 3.800 2.275 2.275 2.275 . 0 0 "[ ]" 3
207 2 171 GLN HA 2 176 THR MG . . 2.700 2.252 2.252 2.252 . 0 0 "[ ]" 3
208 2 171 GLN H 2 176 THR MG . . 5.000 3.184 3.184 3.184 . 0 0 "[ ]" 3
209 2 171 GLN HE21 2 176 THR MG . . 5.000 4.284 4.284 4.284 . 0 0 "[ ]" 3
210 2 171 GLN HE22 2 176 THR MG . . 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 3
211 2 176 THR HA 2 183 MET ME . . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 3
212 2 169 LEU MD2 2 186 ALA HA . . 5.500 3.521 3.521 3.521 . 0 0 "[ ]" 3
213 2 169 LEU MD2 2 186 ALA MB . . 3.300 2.195 2.195 2.195 . 0 0 "[ ]" 3
214 2 169 LEU HG 2 186 ALA MB . . 5.500 4.739 4.739 4.739 . 0 0 "[ ]" 3
215 2 169 LEU HG 2 187 CYS HA . . 5.500 4.625 4.625 4.625 . 0 0 "[ ]" 3
216 2 169 LEU MD1 2 187 CYS HA . . 3.300 1.959 1.959 1.959 . 0 0 "[ ]" 3
217 2 169 LEU MD2 2 187 CYS HA . . 5.000 3.082 3.082 3.082 . 0 0 "[ ]" 3
218 2 170 LEU MD1 2 183 MET ME . . 5.000 1.720 1.720 1.720 . 0 0 "[ ]" 3
219 2 170 LEU MD2 2 183 MET ME . . 3.300 2.647 2.647 2.647 . 0 0 "[ ]" 3
220 2 170 LEU MD2 2 183 MET QB . . 5.000 2.111 2.111 2.111 . 0 0 "[ ]" 3
221 2 170 LEU MD2 2 183 MET HA . . 3.300 1.942 1.942 1.942 . 0 0 "[ ]" 3
222 2 170 LEU HA 2 186 ALA MB . . 3.300 3.160 3.160 3.160 . 0 0 "[ ]" 3
223 2 170 LEU MD1 2 186 ALA MB . . 5.500 4.445 4.445 4.445 . 0 0 "[ ]" 3
224 2 170 LEU MD2 2 186 ALA MB . . 3.300 2.610 2.610 2.610 . 0 0 "[ ]" 3
225 2 173 ARG QD 2 186 ALA HA . . 5.000 2.259 2.259 2.259 . 0 0 "[ ]" 3
226 2 173 ARG QD 2 186 ALA MB . . 2.900 1.920 1.920 1.920 . 0 0 "[ ]" 3
227 2 173 ARG QG 2 186 ALA MB . . 3.300 1.993 1.993 1.993 . 0 0 "[ ]" 3
228 2 173 ARG HB2 2 186 ALA MB . . 5.500 3.177 3.177 3.177 . 0 0 "[ ]" 3
229 2 173 ARG HB3 2 186 ALA MB . . 5.500 3.221 3.221 3.221 . 0 0 "[ ]" 3
230 2 173 ARG HA 2 186 ALA MB . . 5.500 4.876 4.876 4.876 . 0 0 "[ ]" 3
231 2 173 ARG QD 2 189 THR MG . . 5.500 4.481 4.481 4.481 . 0 0 "[ ]" 3
232 2 175 HIS HD2 2 183 MET HA . . 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 3
233 2 175 HIS HE1 2 183 MET HA . . 5.500 1.992 1.992 1.992 . 0 0 "[ ]" 3
234 2 175 HIS HE1 2 183 MET QB . . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 3
235 2 175 HIS HD2 2 186 ALA MB . . 3.300 2.670 2.670 2.670 . 0 0 "[ ]" 3
236 2 175 HIS HE1 2 186 ALA MB . . 5.500 3.700 3.700 3.700 . 0 0 "[ ]" 3
237 2 175 HIS HB3 2 186 ALA MB . . 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 3
238 2 129 TYR QD 2 184 LEU QD . . 3.300 2.767 2.767 2.767 . 0 0 "[ ]" 3
239 2 129 TYR QE 2 184 LEU QD . . 3.300 1.964 1.964 1.964 . 0 0 "[ ]" 3
240 2 129 TYR H 2 190 TRP HH2 . . 5.500 5.186 5.186 5.186 . 0 0 "[ ]" 3
241 2 129 TYR H 2 190 TRP HE3 . . 5.500 3.956 3.956 3.956 . 0 0 "[ ]" 3
242 2 130 HIS H 2 184 LEU QD . . 5.000 3.854 3.854 3.854 . 0 0 "[ ]" 3
243 2 130 HIS HA 2 184 LEU HG . . 5.000 4.404 4.404 4.404 . 0 0 "[ ]" 3
244 2 130 HIS HA 2 184 LEU QD . . 2.700 2.003 2.003 2.003 . 0 0 "[ ]" 3
245 2 130 HIS QB 2 184 LEU QD . . 3.300 2.686 2.686 2.686 . 0 0 "[ ]" 3
246 2 130 HIS HD2 2 184 LEU QD . . 3.300 2.636 2.636 2.636 . 0 0 "[ ]" 3
247 2 133 VAL MG1 2 180 LEU MD2 . . 2.700 1.897 1.897 1.897 . 0 0 "[ ]" 3
248 2 133 VAL MG2 2 180 LEU MD2 . . 5.000 3.977 3.977 3.977 . 0 0 "[ ]" 3
249 2 133 VAL MG2 2 180 LEU MD1 . . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 3
250 2 133 VAL MG1 2 180 LEU MD1 . . 2.900 2.445 2.445 2.445 . 0 0 "[ ]" 3
251 2 133 VAL MG1 2 183 MET ME . . 5.500 4.195 4.195 4.195 . 0 0 "[ ]" 3
252 2 133 VAL MG2 2 183 MET ME . . 5.500 4.087 4.087 4.087 . 0 0 "[ ]" 3
253 2 133 VAL MG1 2 184 LEU QD . . 3.300 1.879 1.879 1.879 . 0 0 "[ ]" 3
254 2 133 VAL MG2 2 184 LEU QD . . 2.900 2.026 2.026 2.026 . 0 0 "[ ]" 3
255 2 133 VAL HB 2 184 LEU QD . . 5.000 2.104 2.104 2.104 . 0 0 "[ ]" 3
256 2 154 LEU MD1 2 180 LEU MD1 . . 5.000 3.315 3.315 3.315 . 0 0 "[ ]" 3
257 2 154 LEU MD2 2 180 LEU MD2 . . 3.300 1.802 1.802 1.802 . 0 0 "[ ]" 3
258 2 154 LEU HG 2 180 LEU MD1 . . 5.000 2.184 2.184 2.184 . 0 0 "[ ]" 3
259 2 154 LEU HG 2 180 LEU MD2 . . 3.300 1.985 1.985 1.985 . 0 0 "[ ]" 3
260 2 155 ARG HA 2 180 LEU MD2 . . 5.500 4.047 4.047 4.047 . 0 0 "[ ]" 3
261 2 155 ARG HA 2 180 LEU MD1 . . 5.000 2.084 2.084 2.084 . 0 0 "[ ]" 3
262 2 158 ALA MB 2 180 LEU MD1 . . 3.300 1.981 1.981 1.981 . 0 0 "[ ]" 3
263 2 158 ALA MB 2 180 LEU MD2 . . 5.500 3.306 3.306 3.306 . 0 0 "[ ]" 3
264 2 158 ALA MB 2 183 MET ME . . 3.300 2.332 2.332 2.332 . 0 0 "[ ]" 3
265 2 159 TYR HD1 2 183 MET ME . . 5.000 3.554 3.554 3.554 . 0 0 "[ ]" 3
266 2 159 TYR QE 2 183 MET ME . . 5.500 5.215 5.215 5.215 . 0 0 "[ ]" 3
267 2 159 TYR HA 2 183 MET ME . . 5.000 3.228 3.228 3.228 . 0 0 "[ ]" 3
268 2 159 TYR H 2 183 MET ME . . 5.000 3.418 3.418 3.418 . 0 0 "[ ]" 3
269 2 165 GLU HG2 2 190 TRP HE1 . . 3.300 1.953 1.953 1.953 . 0 0 "[ ]" 3
270 2 165 GLU HG3 2 190 TRP HE1 . . 3.300 3.255 3.255 3.255 . 0 0 "[ ]" 3
271 2 169 LEU MD1 2 189 THR MG . . 5.000 3.751 3.751 3.751 . 0 0 "[ ]" 3
272 2 169 LEU MD2 2 189 THR MG . . 5.000 3.924 3.924 3.924 . 0 0 "[ ]" 3
273 2 169 LEU MD1 2 190 TRP HB2 . . 3.300 1.869 1.869 1.869 . 0 0 "[ ]" 3
274 2 169 LEU MD1 2 190 TRP HB3 . . 3.300 3.117 3.117 3.117 . 0 0 "[ ]" 3
275 2 169 LEU MD2 2 190 TRP HB3 . . 5.500 5.242 5.242 5.242 . 0 0 "[ ]" 3
276 2 169 LEU MD1 2 190 TRP HD1 . . 3.300 2.186 2.186 2.186 . 0 0 "[ ]" 3
277 2 169 LEU MD1 2 190 TRP H . . 3.300 2.835 2.835 2.835 . 0 0 "[ ]" 3
278 2 169 LEU MD2 2 190 TRP H . . 5.500 3.760 3.760 3.760 . 0 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 186
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.093
_Distance_constraint_stats_list.Viol_max 0.668
_Distance_constraint_stats_list.Viol_rms 0.0518
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.1093
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 129 TYR 0.000 0.000 . 0 "[ ]"
2 130 HIS 0.022 0.022 1 0 "[ ]"
2 131 ALA 0.022 0.022 1 0 "[ ]"
2 132 PHE 0.000 0.000 . 0 "[ ]"
2 133 VAL 0.036 0.036 1 0 "[ ]"
2 134 GLU 0.000 0.000 . 0 "[ ]"
2 135 ARG 0.000 0.000 . 0 "[ ]"
2 136 LEU 0.036 0.036 1 0 "[ ]"
2 137 ASN 0.000 0.000 . 0 "[ ]"
2 138 ILE 0.088 0.072 1 0 "[ ]"
2 139 ALA 0.072 0.072 1 0 "[ ]"
2 140 LEU 0.001 0.001 1 0 "[ ]"
2 141 ASP 0.016 0.015 1 0 "[ ]"
2 142 ASN 0.000 0.000 . 0 "[ ]"
2 143 GLY 0.000 0.000 . 0 "[ ]"
2 144 LEU 0.001 0.001 1 0 "[ ]"
2 145 PRO 0.000 0.000 . 0 "[ ]"
2 146 GLU 0.730 0.668 1 1 [+]
2 147 GLY 0.730 0.668 1 1 [+]
2 148 THR 0.215 0.209 1 0 "[ ]"
2 149 PRO 0.000 0.000 . 0 "[ ]"
2 150 LYS 0.000 0.000 . 0 "[ ]"
2 151 ASP 0.000 0.000 . 0 "[ ]"
2 153 ILE 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 129 TYR HA 2 130 HIS H . . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 4
2 2 129 TYR H 2 130 HIS H . . 3.300 2.644 2.644 2.644 . 0 0 "[ ]" 4
3 2 129 TYR H 2 131 ALA H . . 5.000 4.087 4.087 4.087 . 0 0 "[ ]" 4
4 2 129 TYR HA 2 131 ALA H . . 5.000 4.514 4.514 4.514 . 0 0 "[ ]" 4
5 2 129 TYR H 2 132 PHE H . . 5.500 4.363 4.363 4.363 . 0 0 "[ ]" 4
6 2 129 TYR HA 2 132 PHE H . . 5.000 3.240 3.240 3.240 . 0 0 "[ ]" 4
7 2 129 TYR HA 2 129 TYR QD . . 3.300 2.833 2.833 2.833 . 0 0 "[ ]" 4
8 2 129 TYR HA 2 129 TYR QE . . 5.500 4.850 4.850 4.850 . 0 0 "[ ]" 4
9 2 129 TYR QD 2 130 HIS H . . 3.300 2.740 2.740 2.740 . 0 0 "[ ]" 4
10 2 129 TYR HA 2 132 PHE HD2 . . 3.300 3.054 3.054 3.054 . 0 0 "[ ]" 4
11 2 129 TYR QD 2 132 PHE HD2 . . 3.300 3.113 3.113 3.113 . 0 0 "[ ]" 4
12 2 129 TYR HA 2 133 VAL MG2 . . 5.500 3.309 3.309 3.309 . 0 0 "[ ]" 4
13 2 129 TYR QD 2 133 VAL MG2 . . 5.500 2.892 2.892 2.892 . 0 0 "[ ]" 4
14 2 129 TYR QE 2 133 VAL MG2 . . 5.500 2.731 2.731 2.731 . 0 0 "[ ]" 4
15 2 130 HIS H 2 130 HIS HD2 . . 5.000 4.998 4.998 4.998 . 0 0 "[ ]" 4
16 2 130 HIS HA 2 131 ALA H . . 5.500 3.623 3.623 3.623 . 0 0 "[ ]" 4
17 2 130 HIS H 2 131 ALA H . . 2.900 2.922 2.922 2.922 0.022 1 0 "[ ]" 4
18 2 130 HIS H 2 132 PHE H . . 5.000 4.163 4.163 4.163 . 0 0 "[ ]" 4
19 2 130 HIS H 2 133 VAL H . . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 4
20 2 130 HIS HA 2 133 VAL H . . 5.000 3.575 3.575 3.575 . 0 0 "[ ]" 4
21 2 130 HIS HA 2 133 VAL HB . . 3.300 3.136 3.136 3.136 . 0 0 "[ ]" 4
22 2 130 HIS HA 2 134 GLU H . . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 4
23 2 130 HIS HD2 2 131 ALA MB . . 5.500 5.014 5.014 5.014 . 0 0 "[ ]" 4
24 2 130 HIS HD2 2 131 ALA H . . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 4
25 2 130 HIS HA 2 133 VAL MG2 . . 3.300 2.405 2.405 2.405 . 0 0 "[ ]" 4
26 2 130 HIS HA 2 133 VAL MG1 . . 5.000 4.337 4.337 4.337 . 0 0 "[ ]" 4
27 2 130 HIS QB 2 133 VAL MG2 . . 5.000 4.077 4.077 4.077 . 0 0 "[ ]" 4
28 2 131 ALA H 2 132 PHE H . . 2.900 2.616 2.616 2.616 . 0 0 "[ ]" 4
29 2 131 ALA H 2 133 VAL H . . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 4
30 2 131 ALA H 2 134 GLU H . . 5.000 4.823 4.823 4.823 . 0 0 "[ ]" 4
31 2 131 ALA HA 2 134 GLU H . . 5.000 3.451 3.451 3.451 . 0 0 "[ ]" 4
32 2 131 ALA HA 2 134 GLU QB . . 3.300 2.795 2.795 2.795 . 0 0 "[ ]" 4
33 2 131 ALA HA 2 135 ARG H . . 5.000 3.921 3.921 3.921 . 0 0 "[ ]" 4
34 2 132 PHE HA 2 133 VAL H . . 5.500 3.615 3.615 3.615 . 0 0 "[ ]" 4
35 2 132 PHE H 2 133 VAL H . . 2.900 2.788 2.788 2.788 . 0 0 "[ ]" 4
36 2 132 PHE H 2 134 GLU H . . 5.000 4.373 4.373 4.373 . 0 0 "[ ]" 4
37 2 132 PHE H 2 135 ARG H . . 5.500 4.795 4.795 4.795 . 0 0 "[ ]" 4
38 2 132 PHE HA 2 135 ARG H . . 5.000 3.610 3.610 3.610 . 0 0 "[ ]" 4
39 2 132 PHE HA 2 136 LEU H . . 5.000 3.987 3.987 3.987 . 0 0 "[ ]" 4
40 2 132 PHE H 2 132 PHE HD2 . . 5.000 4.346 4.346 4.346 . 0 0 "[ ]" 4
41 2 132 PHE HD2 2 133 VAL H . . 3.300 3.071 3.071 3.071 . 0 0 "[ ]" 4
42 2 132 PHE QB 2 133 VAL H . . 5.500 2.522 2.522 2.522 . 0 0 "[ ]" 4
43 2 133 VAL H 2 133 VAL MG2 . . 3.300 1.897 1.897 1.897 . 0 0 "[ ]" 4
44 2 133 VAL MG1 2 134 GLU H . . 5.500 3.608 3.608 3.608 . 0 0 "[ ]" 4
45 2 133 VAL MG2 2 134 GLU H . . 5.500 3.652 3.652 3.652 . 0 0 "[ ]" 4
46 2 133 VAL HA 2 134 GLU H . . 5.000 3.629 3.629 3.629 . 0 0 "[ ]" 4
47 2 133 VAL H 2 134 GLU H . . 2.900 2.763 2.763 2.763 . 0 0 "[ ]" 4
48 2 133 VAL H 2 135 ARG H . . 5.000 4.335 4.335 4.335 . 0 0 "[ ]" 4
49 2 133 VAL H 2 136 LEU H . . 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 4
50 2 133 VAL HA 2 136 LEU H . . 5.000 3.359 3.359 3.359 . 0 0 "[ ]" 4
51 2 133 VAL HA 2 136 LEU HB2 . . 3.300 2.233 2.233 2.233 . 0 0 "[ ]" 4
52 2 133 VAL HA 2 136 LEU HB3 . . 3.300 3.336 3.336 3.336 0.036 1 0 "[ ]" 4
53 2 133 VAL HA 2 137 ASN H . . 5.000 4.365 4.365 4.365 . 0 0 "[ ]" 4
54 2 133 VAL MG1 2 137 ASN H . . 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 4
55 2 134 GLU H 2 135 ARG H . . 2.900 2.899 2.899 2.899 . 0 0 "[ ]" 4
56 2 134 GLU H 2 136 LEU H . . 5.000 3.957 3.957 3.957 . 0 0 "[ ]" 4
57 2 134 GLU H 2 137 ASN H . . 5.000 4.912 4.912 4.912 . 0 0 "[ ]" 4
58 2 134 GLU HA 2 137 ASN H . . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 4
59 2 134 GLU HA 2 137 ASN HB2 . . 3.800 3.683 3.683 3.683 . 0 0 "[ ]" 4
60 2 134 GLU HA 2 137 ASN HB3 . . 3.800 3.483 3.483 3.483 . 0 0 "[ ]" 4
61 2 134 GLU HA 2 138 ILE H . . 5.000 4.605 4.605 4.605 . 0 0 "[ ]" 4
62 2 134 GLU QG 2 138 ILE MD . . 5.000 2.625 2.625 2.625 . 0 0 "[ ]" 4
63 2 135 ARG H 2 136 LEU H . . 2.900 2.691 2.691 2.691 . 0 0 "[ ]" 4
64 2 135 ARG H 2 137 ASN H . . 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 4
65 2 135 ARG H 2 138 ILE H . . 5.000 4.880 4.880 4.880 . 0 0 "[ ]" 4
66 2 135 ARG HA 2 138 ILE H . . 5.000 3.225 3.225 3.225 . 0 0 "[ ]" 4
67 2 135 ARG HA 2 139 ALA H . . 5.000 3.665 3.665 3.665 . 0 0 "[ ]" 4
68 2 135 ARG HA 2 138 ILE HB . . 5.000 2.407 2.407 2.407 . 0 0 "[ ]" 4
69 2 135 ARG HA 2 138 ILE MD . . 3.300 2.246 2.246 2.246 . 0 0 "[ ]" 4
70 2 135 ARG HA 2 138 ILE MG . . 5.000 3.682 3.682 3.682 . 0 0 "[ ]" 4
71 2 136 LEU H 2 137 ASN H . . 2.900 2.773 2.773 2.773 . 0 0 "[ ]" 4
72 2 136 LEU H 2 138 ILE H . . 5.000 4.183 4.183 4.183 . 0 0 "[ ]" 4
73 2 136 LEU H 2 139 ALA H . . 5.000 4.863 4.863 4.863 . 0 0 "[ ]" 4
74 2 136 LEU HA 2 139 ALA H . . 5.000 3.852 3.852 3.852 . 0 0 "[ ]" 4
75 2 136 LEU HA 2 139 ALA MB . . 3.300 2.808 2.808 2.808 . 0 0 "[ ]" 4
76 2 136 LEU MD2 2 139 ALA MB . . 5.000 3.108 3.108 3.108 . 0 0 "[ ]" 4
77 2 136 LEU HA 2 140 LEU H . . 5.000 3.928 3.928 3.928 . 0 0 "[ ]" 4
78 2 136 LEU MD1 2 140 LEU MD1 . . 5.000 3.243 3.243 3.243 . 0 0 "[ ]" 4
79 2 136 LEU MD2 2 140 LEU MD1 . . 5.000 1.986 1.986 1.986 . 0 0 "[ ]" 4
80 2 136 LEU HG 2 140 LEU MD1 . . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 4
81 2 137 ASN H 2 138 ILE H . . 2.900 2.749 2.749 2.749 . 0 0 "[ ]" 4
82 2 137 ASN H 2 139 ALA H . . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 4
83 2 137 ASN H 2 140 LEU H . . 5.000 4.547 4.547 4.547 . 0 0 "[ ]" 4
84 2 137 ASN HA 2 140 LEU H . . 5.000 3.635 3.635 3.635 . 0 0 "[ ]" 4
85 2 137 ASN HA 2 141 ASP H . . 5.000 4.063 4.063 4.063 . 0 0 "[ ]" 4
86 2 137 ASN HA 2 140 LEU HG . . 5.500 4.208 4.208 4.208 . 0 0 "[ ]" 4
87 2 137 ASN HA 2 140 LEU MD1 . . 5.000 2.052 2.052 2.052 . 0 0 "[ ]" 4
88 2 138 ILE H 2 139 ALA H . . 2.900 2.972 2.972 2.972 0.072 1 0 "[ ]" 4
89 2 138 ILE H 2 140 LEU H . . 5.000 3.707 3.707 3.707 . 0 0 "[ ]" 4
90 2 138 ILE H 2 141 ASP H . . 5.000 4.676 4.676 4.676 . 0 0 "[ ]" 4
91 2 138 ILE HA 2 141 ASP H . . 5.000 3.352 3.352 3.352 . 0 0 "[ ]" 4
92 2 138 ILE HA 2 141 ASP HB2 . . 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 4
93 2 138 ILE HA 2 141 ASP HB3 . . 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 4
94 2 138 ILE MG 2 139 ALA HA . . 3.800 2.820 2.820 2.820 . 0 0 "[ ]" 4
95 2 138 ILE MG 2 139 ALA MB . . 5.000 3.227 3.227 3.227 . 0 0 "[ ]" 4
96 2 138 ILE MG 2 140 LEU H . . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 4
97 2 138 ILE MG 2 142 ASN QB . . 5.000 3.756 3.756 3.756 . 0 0 "[ ]" 4
98 2 138 ILE MG 2 142 ASN HD21 . . 3.300 2.493 2.493 2.493 . 0 0 "[ ]" 4
99 2 138 ILE MG 2 142 ASN HD22 . . 3.300 3.158 3.158 3.158 . 0 0 "[ ]" 4
100 2 139 ALA H 2 140 LEU H . . 2.900 2.827 2.827 2.827 . 0 0 "[ ]" 4
101 2 139 ALA H 2 141 ASP H . . 5.000 4.762 4.762 4.762 . 0 0 "[ ]" 4
102 2 139 ALA H 2 142 ASN H . . 5.500 4.806 4.806 4.806 . 0 0 "[ ]" 4
103 2 139 ALA HA 2 142 ASN H . . 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 4
104 2 139 ALA MB 2 142 ASN QB . . 5.500 3.550 3.550 3.550 . 0 0 "[ ]" 4
105 2 139 ALA HA 2 142 ASN QB . . 3.300 2.192 2.192 2.192 . 0 0 "[ ]" 4
106 2 139 ALA HA 2 142 ASN HD21 . . 5.500 2.514 2.514 2.514 . 0 0 "[ ]" 4
107 2 139 ALA HA 2 142 ASN HD22 . . 5.000 4.013 4.013 4.013 . 0 0 "[ ]" 4
108 2 139 ALA MB 2 140 LEU H . . 3.300 2.849 2.849 2.849 . 0 0 "[ ]" 4
109 2 139 ALA MB 2 140 LEU QB . . 5.500 4.226 4.226 4.226 . 0 0 "[ ]" 4
110 2 139 ALA MB 2 140 LEU HA . . 5.500 3.884 3.884 3.884 . 0 0 "[ ]" 4
111 2 139 ALA MB 2 141 ASP H . . 5.500 5.011 5.011 5.011 . 0 0 "[ ]" 4
112 2 140 LEU HA 2 141 ASP H . . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 4
113 2 140 LEU H 2 141 ASP H . . 2.900 2.742 2.742 2.742 . 0 0 "[ ]" 4
114 2 140 LEU H 2 142 ASN H . . 5.000 3.587 3.587 3.587 . 0 0 "[ ]" 4
115 2 140 LEU HA 2 142 ASN H . . 5.000 3.732 3.732 3.732 . 0 0 "[ ]" 4
116 2 140 LEU H 2 143 GLY H . . 5.000 4.882 4.882 4.882 . 0 0 "[ ]" 4
117 2 140 LEU HA 2 143 GLY H . . 5.000 3.310 3.310 3.310 . 0 0 "[ ]" 4
118 2 140 LEU HA 2 144 LEU H . . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 4
119 2 140 LEU HA 2 144 LEU HG . . 5.000 3.872 3.872 3.872 . 0 0 "[ ]" 4
120 2 140 LEU HA 2 144 LEU MD2 . . 5.000 2.844 2.844 2.844 . 0 0 "[ ]" 4
121 2 140 LEU MD2 2 144 LEU MD1 . . 3.800 2.927 2.927 2.927 . 0 0 "[ ]" 4
122 2 140 LEU MD2 2 144 LEU MD2 . . 2.900 1.797 1.797 1.797 . 0 0 "[ ]" 4
123 2 140 LEU MD2 2 144 LEU HG . . 3.800 2.221 2.221 2.221 . 0 0 "[ ]" 4
124 2 140 LEU MD1 2 144 LEU HG . . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 4
125 2 140 LEU MD1 2 144 LEU MD2 . . 5.000 4.008 4.008 4.008 . 0 0 "[ ]" 4
126 2 140 LEU HG 2 144 LEU MD2 . . 5.500 3.935 3.935 3.935 . 0 0 "[ ]" 4
127 2 141 ASP HA 2 142 ASN H . . 5.000 3.506 3.506 3.506 . 0 0 "[ ]" 4
128 2 141 ASP H 2 142 ASN H . . 2.900 2.733 2.733 2.733 . 0 0 "[ ]" 4
129 2 141 ASP HA 2 143 GLY H . . 5.000 3.746 3.746 3.746 . 0 0 "[ ]" 4
130 2 141 ASP H 2 143 GLY H . . 5.000 4.155 4.155 4.155 . 0 0 "[ ]" 4
131 2 141 ASP H 2 144 LEU H . . 5.500 5.060 5.060 5.060 . 0 0 "[ ]" 4
132 2 141 ASP HA 2 144 LEU H . . 5.000 3.178 3.178 3.178 . 0 0 "[ ]" 4
133 2 142 ASN H 2 142 ASN HD21 . . 5.000 3.305 3.305 3.305 . 0 0 "[ ]" 4
134 2 142 ASN H 2 142 ASN HD22 . . 5.000 4.730 4.730 4.730 . 0 0 "[ ]" 4
135 2 142 ASN HA 2 142 ASN HD22 . . 5.000 4.005 4.005 4.005 . 0 0 "[ ]" 4
136 2 142 ASN HA 2 143 GLY H . . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 4
137 2 142 ASN H 2 143 GLY H . . 2.900 2.468 2.468 2.468 . 0 0 "[ ]" 4
138 2 142 ASN H 2 144 LEU H . . 5.000 4.168 4.168 4.168 . 0 0 "[ ]" 4
139 2 143 GLY HA2 2 144 LEU H . . 5.000 2.924 2.924 2.924 . 0 0 "[ ]" 4
140 2 143 GLY HA3 2 144 LEU H . . 5.000 3.609 3.609 3.609 . 0 0 "[ ]" 4
141 2 143 GLY H 2 144 LEU H . . 2.900 2.461 2.461 2.461 . 0 0 "[ ]" 4
142 2 144 LEU HA 2 145 PRO HD2 . . 3.300 2.239 2.239 2.239 . 0 0 "[ ]" 4
143 2 144 LEU HA 2 145 PRO HD3 . . 3.300 1.986 1.986 1.986 . 0 0 "[ ]" 4
144 2 144 LEU MD1 2 145 PRO HD2 . . 5.500 2.392 2.392 2.392 . 0 0 "[ ]" 4
145 2 144 LEU MD2 2 145 PRO HD3 . . 5.000 3.182 3.182 3.182 . 0 0 "[ ]" 4
146 2 144 LEU MD2 2 145 PRO QG . . 5.500 4.520 4.520 4.520 . 0 0 "[ ]" 4
147 2 144 LEU MD1 2 148 THR HB . . 5.000 3.034 3.034 3.034 . 0 0 "[ ]" 4
148 2 144 LEU MD1 2 148 THR MG . . 3.300 2.029 2.029 2.029 . 0 0 "[ ]" 4
149 2 144 LEU MD2 2 148 THR MG . . 5.000 3.205 3.205 3.205 . 0 0 "[ ]" 4
150 2 144 LEU MD1 2 148 THR H . . 5.500 4.327 4.327 4.327 . 0 0 "[ ]" 4
151 2 145 PRO HA 2 146 GLU H . . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 4
152 2 145 PRO HB3 2 146 GLU H . . 5.000 3.420 3.420 3.420 . 0 0 "[ ]" 4
153 2 145 PRO HB2 2 146 GLU H . . 5.000 2.756 2.756 2.756 . 0 0 "[ ]" 4
154 2 145 PRO QG 2 146 GLU H . . 5.000 4.422 4.422 4.422 . 0 0 "[ ]" 4
155 2 145 PRO HB2 2 148 THR H . . 5.000 4.077 4.077 4.077 . 0 0 "[ ]" 4
156 2 145 PRO QG 2 148 THR H . . 5.000 3.862 3.862 3.862 . 0 0 "[ ]" 4
157 2 145 PRO QG 2 148 THR MG . . 5.000 3.086 3.086 3.086 . 0 0 "[ ]" 4
158 2 145 PRO QG 2 148 THR HB . . 5.500 1.986 1.986 1.986 . 0 0 "[ ]" 4
159 2 145 PRO HB2 2 148 THR MG . . 5.500 4.959 4.959 4.959 . 0 0 "[ ]" 4
160 2 145 PRO HB2 2 148 THR HB . . 5.500 3.563 3.563 3.563 . 0 0 "[ ]" 4
161 2 146 GLU HA 2 147 GLY H . . 2.700 3.368 3.368 3.368 0.668 1 1 [+] 4
162 2 146 GLU QB 2 147 GLY H . . 3.300 3.362 3.362 3.362 0.062 1 0 "[ ]" 4
163 2 146 GLU HA 2 148 THR H . . 3.800 3.627 3.627 3.627 . 0 0 "[ ]" 4
164 2 146 GLU H 2 148 THR H . . 5.000 4.619 4.619 4.619 . 0 0 "[ ]" 4
165 2 146 GLU QB 2 148 THR H . . 5.000 4.779 4.779 4.779 . 0 0 "[ ]" 4
166 2 147 GLY HA2 2 148 THR H . . 3.300 2.970 2.970 2.970 . 0 0 "[ ]" 4
167 2 147 GLY HA3 2 148 THR H . . 5.000 3.593 3.593 3.593 . 0 0 "[ ]" 4
168 2 147 GLY H 2 148 THR H . . 2.900 2.779 2.779 2.779 . 0 0 "[ ]" 4
169 2 148 THR H 2 148 THR HA . . 2.700 2.909 2.909 2.909 0.209 1 0 "[ ]" 4
170 2 148 THR H 2 148 THR HB . . 2.700 2.707 2.707 2.707 0.007 1 0 "[ ]" 4
171 2 148 THR HA 2 149 PRO HD2 . . 3.300 2.500 2.500 2.500 . 0 0 "[ ]" 4
172 2 148 THR HA 2 149 PRO HD3 . . 3.300 1.898 1.898 1.898 . 0 0 "[ ]" 4
173 2 148 THR MG 2 149 PRO HD3 . . 5.000 3.106 3.106 3.106 . 0 0 "[ ]" 4
174 2 148 THR MG 2 149 PRO HD2 . . 5.000 1.933 1.933 1.933 . 0 0 "[ ]" 4
175 2 148 THR MG 2 150 LYS H . . 5.500 4.511 4.511 4.511 . 0 0 "[ ]" 4
176 2 148 THR HB 2 149 PRO HD3 . . 5.500 4.687 4.687 4.687 . 0 0 "[ ]" 4
177 2 148 THR HB 2 149 PRO HD2 . . 5.500 4.254 4.254 4.254 . 0 0 "[ ]" 4
178 2 148 THR MG 2 149 PRO HA . . 5.500 3.848 3.848 3.848 . 0 0 "[ ]" 4
179 2 148 THR MG 2 149 PRO HB2 . . 5.500 4.475 4.475 4.475 . 0 0 "[ ]" 4
180 2 148 THR MG 2 149 PRO HB3 . . 5.500 4.841 4.841 4.841 . 0 0 "[ ]" 4
181 2 148 THR MG 2 149 PRO QG . . 5.500 3.483 3.483 3.483 . 0 0 "[ ]" 4
182 2 149 PRO HA 2 150 LYS H . . 2.700 2.170 2.170 2.170 . 0 0 "[ ]" 4
183 2 149 PRO HB2 2 150 LYS H . . 5.000 3.581 3.581 3.581 . 0 0 "[ ]" 4
184 2 149 PRO HB3 2 150 LYS H . . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 4
185 2 149 PRO HA 2 151 ASP H . . 5.500 3.768 3.768 3.768 . 0 0 "[ ]" 4
186 2 149 PRO HB2 2 153 ILE H . . 5.000 3.697 3.697 3.697 . 0 0 "[ ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 49
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 14.035
_Distance_constraint_stats_list.Viol_max 3.971
_Distance_constraint_stats_list.Viol_rms 0.7786
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2864
_Distance_constraint_stats_list.Viol_average_violations_only 1.0796
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 SER 0.000 0.000 . 0 "[ ]"
1 8 GLY 0.337 0.337 1 0 "[ ]"
1 9 HIS 1.889 1.053 1 1 [+]
1 10 ILE 2.902 1.151 1 1 [+]
1 11 GLU 7.837 3.353 1 1 [+]
1 12 GLY 4.989 3.971 1 1 [+]
1 13 ARG 6.062 3.353 1 1 [+]
1 14 HIS 0.041 0.041 1 0 "[ ]"
1 15 MET 0.041 0.041 1 0 "[ ]"
2 1 GLN 0.000 0.000 . 0 "[ ]"
2 2 MET 0.000 0.000 . 0 "[ ]"
2 3 LYS 0.000 0.000 . 0 "[ ]"
2 4 ASP 0.000 0.000 . 0 "[ ]"
2 5 LEU 0.000 0.000 . 0 "[ ]"
2 8 ILE 0.000 0.000 . 0 "[ ]"
2 36 THR 3.971 3.971 1 1 [+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 SER HA 1 8 GLY H . . 3.300 2.564 2.564 2.564 . 0 0 "[ ]" 5
2 1 7 SER QB 1 8 GLY H . . 5.500 2.826 2.826 2.826 . 0 0 "[ ]" 5
3 1 8 GLY H 1 8 GLY QA . . 2.700 2.496 2.496 2.496 . 0 0 "[ ]" 5
4 1 8 GLY QA 1 9 HIS H . . 5.000 2.334 2.334 2.334 . 0 0 "[ ]" 5
5 1 8 GLY QA 1 10 ILE H . . 5.500 5.837 5.837 5.837 0.337 1 0 "[ ]" 5
6 1 9 HIS HA 1 10 ILE H . . 2.900 2.520 2.520 2.520 . 0 0 "[ ]" 5
7 1 9 HIS HA 1 11 GLU H . . 5.500 6.553 6.553 6.553 1.053 1 1 [+] 5
8 1 9 HIS QB 1 10 ILE H . . 2.700 3.126 3.126 3.126 0.426 1 0 "[ ]" 5
9 1 9 HIS QB 1 11 GLU H . . 5.500 5.910 5.910 5.910 0.410 1 0 "[ ]" 5
10 1 10 ILE H 1 11 GLU H . . 3.300 4.289 4.289 4.289 0.989 1 1 [+] 5
11 1 10 ILE HA 1 11 GLU H . . 2.900 2.363 2.363 2.363 . 0 0 "[ ]" 5
12 1 10 ILE MG 1 12 GLY H . . 5.500 3.800 3.800 3.800 . 0 0 "[ ]" 5
13 1 10 ILE MG 1 13 ARG H . . 5.000 4.402 4.402 4.402 . 0 0 "[ ]" 5
14 1 10 ILE HB 1 13 ARG H . . 5.500 6.651 6.651 6.651 1.151 1 1 [+] 5
15 1 11 GLU H 1 12 GLY H . . 5.000 2.815 2.815 2.815 . 0 0 "[ ]" 5
16 1 11 GLU HA 1 12 GLY H . . 2.900 3.645 3.645 3.645 0.745 1 1 [+] 5
17 1 11 GLU H 1 13 ARG H . . 5.500 5.659 5.659 5.659 0.159 1 0 "[ ]" 5
18 1 11 GLU HA 1 13 ARG H . . 3.300 6.653 6.653 6.653 3.353 1 1 [+] 5
19 1 11 GLU QB 1 13 ARG H . . 5.500 4.918 4.918 4.918 . 0 0 "[ ]" 5
20 1 11 GLU QG 1 13 ARG H . . 5.500 6.629 6.629 6.629 1.129 1 1 [+] 5
21 1 12 GLY H 1 12 GLY QA . . 2.700 2.403 2.403 2.403 . 0 0 "[ ]" 5
22 1 12 GLY QA 1 13 ARG H . . 2.700 2.239 2.239 2.239 . 0 0 "[ ]" 5
23 1 12 GLY H 1 13 ARG H . . 2.900 3.172 3.172 3.172 0.272 1 0 "[ ]" 5
24 1 12 GLY QA 2 36 THR MG . . 3.300 7.271 7.271 7.271 3.971 1 1 [+] 5
25 1 13 ARG HA 1 14 HIS H . . 2.900 2.353 2.353 2.353 . 0 0 "[ ]" 5
26 1 13 ARG QG 1 15 MET H . . 5.500 4.973 4.973 4.973 . 0 0 "[ ]" 5
27 1 13 ARG HA 1 15 MET H . . 5.000 4.339 4.339 4.339 . 0 0 "[ ]" 5
28 1 13 ARG H 1 14 HIS HD2 . . 5.500 5.457 5.457 5.457 . 0 0 "[ ]" 5
29 1 14 HIS HA 1 15 MET H . . 2.700 2.741 2.741 2.741 0.041 1 0 "[ ]" 5
30 1 14 HIS HD2 1 15 MET H . . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 5
31 1 14 HIS H 1 15 MET H . . 5.000 3.015 3.015 3.015 . 0 0 "[ ]" 5
32 1 15 MET ME 2 5 LEU HG . . 3.300 2.012 2.012 2.012 . 0 0 "[ ]" 5
33 1 15 MET ME 2 5 LEU MD1 . . 5.000 2.910 2.910 2.910 . 0 0 "[ ]" 5
34 1 15 MET ME 2 5 LEU MD2 . . 3.300 1.851 1.851 1.851 . 0 0 "[ ]" 5
35 1 15 MET ME 2 4 ASP HB2 . . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 5
36 1 15 MET ME 2 4 ASP HB3 . . 5.000 3.306 3.306 3.306 . 0 0 "[ ]" 5
37 1 15 MET ME 2 8 ILE MD . . 2.700 2.097 2.097 2.097 . 0 0 "[ ]" 5
38 2 1 GLN HA 2 2 MET H . . 3.300 2.494 2.494 2.494 . 0 0 "[ ]" 5
39 2 1 GLN HB2 2 3 LYS QG . . 5.500 5.412 5.412 5.412 . 0 0 "[ ]" 5
40 2 1 GLN QG 2 3 LYS QG . . 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 5
41 2 1 GLN HB2 2 3 LYS QE . . 5.500 3.416 3.416 3.416 . 0 0 "[ ]" 5
42 2 1 GLN QG 2 3 LYS QE . . 3.300 2.679 2.679 2.679 . 0 0 "[ ]" 5
43 2 1 GLN HB2 2 2 MET H . . 5.000 2.468 2.468 2.468 . 0 0 "[ ]" 5
44 2 1 GLN HB3 2 2 MET H . . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 5
45 2 1 GLN HB2 2 3 LYS H . . 5.500 2.705 2.705 2.705 . 0 0 "[ ]" 5
46 2 1 GLN HB2 2 4 ASP H . . 5.500 4.276 4.276 4.276 . 0 0 "[ ]" 5
47 2 1 GLN QG 2 2 MET H . . 5.500 3.860 3.860 3.860 . 0 0 "[ ]" 5
48 2 1 GLN QG 2 3 LYS H . . 3.300 2.606 2.606 2.606 . 0 0 "[ ]" 5
49 2 1 GLN QG 2 4 ASP H . . 3.800 2.157 2.157 2.157 . 0 0 "[ ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 97
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.989
_Distance_constraint_stats_list.Viol_max 0.843
_Distance_constraint_stats_list.Viol_rms 0.0864
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.2472
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 150 LYS 0.000 0.000 . 0 "[ ]"
2 151 ASP 0.000 0.000 . 0 "[ ]"
2 152 PRO 0.000 0.000 . 0 "[ ]"
2 153 ILE 0.026 0.026 1 0 "[ ]"
2 154 LEU 0.026 0.026 1 0 "[ ]"
2 155 ARG 0.000 0.000 . 0 "[ ]"
2 156 SER 0.000 0.000 . 0 "[ ]"
2 157 LEU 0.000 0.000 . 0 "[ ]"
2 158 ALA 0.000 0.000 . 0 "[ ]"
2 159 TYR 0.963 0.843 1 1 [+]
2 160 SER 0.112 0.112 1 0 "[ ]"
2 161 ASN 0.000 0.000 . 0 "[ ]"
2 162 ALA 0.851 0.843 1 1 [+]
2 163 ASN 0.000 0.000 . 0 "[ ]"
2 164 LYS 0.000 0.000 . 0 "[ ]"
2 166 CYS 0.000 0.000 . 0 "[ ]"
2 167 GLN 0.000 0.000 . 0 "[ ]"
2 180 LEU 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 150 LYS HA 2 151 ASP H . . 5.000 3.583 3.583 3.583 . 0 0 "[ ]" 6
2 2 150 LYS H 2 151 ASP H . . 2.900 1.892 1.892 1.892 . 0 0 "[ ]" 6
3 2 150 LYS HA 2 153 ILE H . . 5.000 3.069 3.069 3.069 . 0 0 "[ ]" 6
4 2 150 LYS HA 2 154 LEU H . . 5.000 3.377 3.377 3.377 . 0 0 "[ ]" 6
5 2 150 LYS HA 2 153 ILE MD . . 5.000 3.291 3.291 3.291 . 0 0 "[ ]" 6
6 2 150 LYS HA 2 153 ILE MG . . 5.500 2.369 2.369 2.369 . 0 0 "[ ]" 6
7 2 150 LYS H 2 151 ASP QB . . 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 6
8 2 150 LYS QB 2 153 ILE MD . . 5.500 4.168 4.168 4.168 . 0 0 "[ ]" 6
9 2 150 LYS QD 2 154 LEU MD1 . . 5.000 3.855 3.855 3.855 . 0 0 "[ ]" 6
10 2 150 LYS QD 2 154 LEU MD2 . . 3.300 2.315 2.315 2.315 . 0 0 "[ ]" 6
11 2 150 LYS QE 2 154 LEU MD2 . . 3.300 2.385 2.385 2.385 . 0 0 "[ ]" 6
12 2 150 LYS QG 2 154 LEU MD1 . . 5.000 4.134 4.134 4.134 . 0 0 "[ ]" 6
13 2 150 LYS QG 2 154 LEU MD2 . . 5.000 3.737 3.737 3.737 . 0 0 "[ ]" 6
14 2 151 ASP H 2 153 ILE H . . 5.000 4.373 4.373 4.373 . 0 0 "[ ]" 6
15 2 151 ASP H 2 154 LEU H . . 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 6
16 2 151 ASP HA 2 154 LEU HB2 . . 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 6
17 2 151 ASP HA 2 154 LEU H . . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 6
18 2 151 ASP HA 2 155 ARG H . . 5.500 4.528 4.528 4.528 . 0 0 "[ ]" 6
19 2 151 ASP HA 2 154 LEU MD2 . . 5.000 3.922 3.922 3.922 . 0 0 "[ ]" 6
20 2 151 ASP H 2 152 PRO HD2 . . 3.300 2.493 2.493 2.493 . 0 0 "[ ]" 6
21 2 151 ASP H 2 152 PRO HD3 . . 3.300 2.772 2.772 2.772 . 0 0 "[ ]" 6
22 2 151 ASP QB 2 152 PRO HD2 . . 5.000 2.922 2.922 2.922 . 0 0 "[ ]" 6
23 2 151 ASP QB 2 152 PRO HD3 . . 5.500 1.854 1.854 1.854 . 0 0 "[ ]" 6
24 2 152 PRO HA 2 153 ILE H . . 5.500 3.531 3.531 3.531 . 0 0 "[ ]" 6
25 2 152 PRO HD2 2 153 ILE H . . 5.500 2.345 2.345 2.345 . 0 0 "[ ]" 6
26 2 152 PRO HD3 2 153 ILE H . . 5.500 3.741 3.741 3.741 . 0 0 "[ ]" 6
27 2 152 PRO QG 2 153 ILE H . . 3.300 2.498 2.498 2.498 . 0 0 "[ ]" 6
28 2 153 ILE H 2 154 LEU H . . 2.900 2.926 2.926 2.926 0.026 1 0 "[ ]" 6
29 2 153 ILE H 2 155 ARG H . . 5.000 4.429 4.429 4.429 . 0 0 "[ ]" 6
30 2 153 ILE H 2 156 SER H . . 5.000 4.757 4.757 4.757 . 0 0 "[ ]" 6
31 2 153 ILE HA 2 156 SER H . . 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 6
32 2 153 ILE HA 2 156 SER QB . . 3.300 2.493 2.493 2.493 . 0 0 "[ ]" 6
33 2 153 ILE HA 2 157 LEU H . . 5.000 4.227 4.227 4.227 . 0 0 "[ ]" 6
34 2 153 ILE MG 2 156 SER QB . . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 6
35 2 153 ILE MG 2 157 LEU MD1 . . 3.300 1.966 1.966 1.966 . 0 0 "[ ]" 6
36 2 153 ILE MG 2 157 LEU MD2 . . 5.000 3.916 3.916 3.916 . 0 0 "[ ]" 6
37 2 153 ILE MD 2 157 LEU MD1 . . 5.500 3.041 3.041 3.041 . 0 0 "[ ]" 6
38 2 153 ILE MD 2 157 LEU MD2 . . 5.500 4.171 4.171 4.171 . 0 0 "[ ]" 6
39 2 154 LEU HA 2 154 LEU MD1 . . 3.300 1.961 1.961 1.961 . 0 0 "[ ]" 6
40 2 154 LEU H 2 155 ARG H . . 2.900 2.789 2.789 2.789 . 0 0 "[ ]" 6
41 2 154 LEU HA 2 155 ARG H . . 5.000 3.630 3.630 3.630 . 0 0 "[ ]" 6
42 2 154 LEU H 2 156 SER H . . 5.000 3.791 3.791 3.791 . 0 0 "[ ]" 6
43 2 154 LEU H 2 157 LEU H . . 5.000 4.807 4.807 4.807 . 0 0 "[ ]" 6
44 2 154 LEU HA 2 158 ALA H . . 5.000 4.136 4.136 4.136 . 0 0 "[ ]" 6
45 2 154 LEU HG 2 158 ALA MB . . 5.000 3.191 3.191 3.191 . 0 0 "[ ]" 6
46 2 154 LEU MD1 2 158 ALA MB . . 5.500 2.918 2.918 2.918 . 0 0 "[ ]" 6
47 2 155 ARG HA 2 156 SER H . . 5.000 3.483 3.483 3.483 . 0 0 "[ ]" 6
48 2 155 ARG H 2 156 SER H . . 2.900 2.745 2.745 2.745 . 0 0 "[ ]" 6
49 2 155 ARG H 2 157 LEU H . . 5.000 4.696 4.696 4.696 . 0 0 "[ ]" 6
50 2 155 ARG H 2 158 ALA H . . 5.000 4.757 4.757 4.757 . 0 0 "[ ]" 6
51 2 155 ARG HA 2 158 ALA H . . 5.000 3.541 3.541 3.541 . 0 0 "[ ]" 6
52 2 155 ARG HA 2 158 ALA MB . . 5.000 2.214 2.214 2.214 . 0 0 "[ ]" 6
53 2 155 ARG HD2 2 180 LEU H . . 5.500 2.508 2.508 2.508 . 0 0 "[ ]" 6
54 2 155 ARG HD3 2 180 LEU H . . 5.500 3.481 3.481 3.481 . 0 0 "[ ]" 6
55 2 155 ARG HD2 2 180 LEU HA . . 5.500 2.788 2.788 2.788 . 0 0 "[ ]" 6
56 2 156 SER HA 2 157 LEU H . . 5.000 3.644 3.644 3.644 . 0 0 "[ ]" 6
57 2 156 SER H 2 157 LEU H . . 2.900 2.537 2.537 2.537 . 0 0 "[ ]" 6
58 2 156 SER H 2 158 ALA H . . 5.500 3.365 3.365 3.365 . 0 0 "[ ]" 6
59 2 156 SER H 2 159 TYR H . . 5.000 4.369 4.369 4.369 . 0 0 "[ ]" 6
60 2 157 LEU HA 2 157 LEU MD2 . . 3.300 2.553 2.553 2.553 . 0 0 "[ ]" 6
61 2 157 LEU HA 2 158 ALA H . . 5.500 3.440 3.440 3.440 . 0 0 "[ ]" 6
62 2 157 LEU H 2 158 ALA H . . 2.900 2.606 2.606 2.606 . 0 0 "[ ]" 6
63 2 157 LEU H 2 159 TYR H . . 5.000 4.120 4.120 4.120 . 0 0 "[ ]" 6
64 2 157 LEU H 2 160 SER H . . 5.500 5.316 5.316 5.316 . 0 0 "[ ]" 6
65 2 157 LEU HA 2 160 SER H . . 5.500 4.960 4.960 4.960 . 0 0 "[ ]" 6
66 2 157 LEU HA 2 160 SER QB . . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 6
67 2 157 LEU HA 2 161 ASN H . . 5.500 3.033 3.033 3.033 . 0 0 "[ ]" 6
68 2 158 ALA HA 2 159 TYR H . . 5.500 3.553 3.553 3.553 . 0 0 "[ ]" 6
69 2 158 ALA H 2 159 TYR H . . 2.900 2.221 2.221 2.221 . 0 0 "[ ]" 6
70 2 158 ALA H 2 160 SER H . . 5.000 4.542 4.542 4.542 . 0 0 "[ ]" 6
71 2 159 TYR HA 2 160 SER H . . 5.500 3.615 3.615 3.615 . 0 0 "[ ]" 6
72 2 159 TYR H 2 160 SER H . . 2.900 2.697 2.697 2.697 . 0 0 "[ ]" 6
73 2 159 TYR H 2 161 ASN H . . 3.800 3.116 3.116 3.116 . 0 0 "[ ]" 6
74 2 159 TYR HA 2 161 ASN H . . 5.500 3.991 3.991 3.991 . 0 0 "[ ]" 6
75 2 159 TYR H 2 162 ALA H . . 5.500 5.508 5.508 5.508 0.008 1 0 "[ ]" 6
76 2 159 TYR HA 2 162 ALA H . . 5.500 4.310 4.310 4.310 . 0 0 "[ ]" 6
77 2 159 TYR HA 2 162 ALA MB . . 5.000 2.346 2.346 2.346 . 0 0 "[ ]" 6
78 2 159 TYR QE 2 162 ALA H . . 5.500 6.343 6.343 6.343 0.843 1 1 [+] 6
79 2 159 TYR HD1 2 160 SER HA . . 5.000 5.112 5.112 5.112 0.112 1 0 "[ ]" 6
80 2 159 TYR QE 2 160 SER HA . . 5.500 3.862 3.862 3.862 . 0 0 "[ ]" 6
81 2 160 SER HA 2 161 ASN H . . 5.500 3.561 3.561 3.561 . 0 0 "[ ]" 6
82 2 160 SER HA 2 162 ALA H . . 5.500 4.126 4.126 4.126 . 0 0 "[ ]" 6
83 2 160 SER H 2 161 ASN H . . 3.300 2.958 2.958 2.958 . 0 0 "[ ]" 6
84 2 161 ASN HA 2 162 ALA H . . 2.900 2.659 2.659 2.659 . 0 0 "[ ]" 6
85 2 161 ASN H 2 162 ALA H . . 3.800 3.298 3.298 3.298 . 0 0 "[ ]" 6
86 2 162 ALA HA 2 163 ASN H . . 2.900 2.272 2.272 2.272 . 0 0 "[ ]" 6
87 2 162 ALA MB 2 166 CYS HA . . 5.500 4.561 4.561 4.561 . 0 0 "[ ]" 6
88 2 162 ALA MB 2 166 CYS HB2 . . 5.000 3.373 3.373 3.373 . 0 0 "[ ]" 6
89 2 162 ALA MB 2 166 CYS HB3 . . 5.000 2.232 2.232 2.232 . 0 0 "[ ]" 6
90 2 162 ALA MB 2 166 CYS H . . 5.000 4.296 4.296 4.296 . 0 0 "[ ]" 6
91 2 162 ALA MB 2 167 GLN HA . . 5.500 3.584 3.584 3.584 . 0 0 "[ ]" 6
92 2 162 ALA MB 2 167 GLN QG . . 5.000 2.085 2.085 2.085 . 0 0 "[ ]" 6
93 2 162 ALA MB 2 167 GLN H . . 3.300 2.933 2.933 2.933 . 0 0 "[ ]" 6
94 2 163 ASN HA 2 164 LYS H . . 2.900 2.767 2.767 2.767 . 0 0 "[ ]" 6
95 2 163 ASN H 2 164 LYS H . . 5.500 4.576 4.576 4.576 . 0 0 "[ ]" 6
96 2 163 ASN HA 2 164 LYS QB . . 5.500 4.560 4.560 4.560 . 0 0 "[ ]" 6
97 2 163 ASN H 2 166 CYS HB2 . . 5.000 3.751 3.751 3.751 . 0 0 "[ ]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 149
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 3.372
_Distance_constraint_stats_list.Viol_max 1.092
_Distance_constraint_stats_list.Viol_rms 0.1345
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0226
_Distance_constraint_stats_list.Viol_average_violations_only 0.4215
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 22 PHE 0.640 0.627 1 1 [+]
2 23 MET 0.007 0.007 1 0 "[ ]"
2 24 GLN 0.000 0.000 . 0 "[ ]"
2 25 THR 0.000 0.000 . 0 "[ ]"
2 26 ILE 0.632 0.627 1 1 [+]
2 27 ARG 0.000 0.000 . 0 "[ ]"
2 28 LEU 0.088 0.088 1 0 "[ ]"
2 29 ALA 2.059 1.092 1 1 [+]
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 31 GLN 0.233 0.146 1 0 "[ ]"
2 32 GLN 0.000 0.000 . 0 "[ ]"
2 33 PHE 2.499 1.092 1 1 [+]
2 34 ASP 0.146 0.146 1 0 "[ ]"
2 35 PRO 0.000 0.000 . 0 "[ ]"
2 36 THR 0.000 0.000 . 0 "[ ]"
2 37 ALA 0.000 0.000 . 0 "[ ]"
2 38 LYS 0.000 0.000 . 0 "[ ]"
2 39 ASP 0.000 0.000 . 0 "[ ]"
2 40 LEU 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 21 GLN HA 2 22 PHE H . . 5.500 3.613 3.613 3.613 . 0 0 "[ ]" 7
2 2 21 GLN H 2 22 PHE H . . 2.900 1.967 1.967 1.967 . 0 0 "[ ]" 7
3 2 21 GLN H 2 23 MET H . . 5.000 3.722 3.722 3.722 . 0 0 "[ ]" 7
4 2 21 GLN H 2 24 GLN H . . 5.000 4.138 4.138 4.138 . 0 0 "[ ]" 7
5 2 21 GLN HA 2 24 GLN H . . 5.000 3.734 3.734 3.734 . 0 0 "[ ]" 7
6 2 21 GLN HA 2 24 GLN QB . . 3.300 2.616 2.616 2.616 . 0 0 "[ ]" 7
7 2 21 GLN HA 2 25 THR H . . 5.000 4.132 4.132 4.132 . 0 0 "[ ]" 7
8 2 22 PHE HA 2 23 MET H . . 5.500 3.644 3.644 3.644 . 0 0 "[ ]" 7
9 2 22 PHE H 2 23 MET H . . 2.900 2.907 2.907 2.907 0.007 1 0 "[ ]" 7
10 2 22 PHE H 2 24 GLN H . . 5.000 4.106 4.106 4.106 . 0 0 "[ ]" 7
11 2 22 PHE H 2 25 THR H . . 5.500 4.681 4.681 4.681 . 0 0 "[ ]" 7
12 2 22 PHE HA 2 25 THR H . . 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 7
13 2 22 PHE HA 2 25 THR HB . . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 7
14 2 22 PHE HA 2 25 THR MG . . 5.000 3.893 3.893 3.893 . 0 0 "[ ]" 7
15 2 22 PHE QD 2 26 ILE MG . . 5.000 5.627 5.627 5.627 0.627 1 1 [+] 7
16 2 22 PHE QE 2 26 ILE MG . . 5.500 4.768 4.768 4.768 . 0 0 "[ ]" 7
17 2 22 PHE QD 2 26 ILE MD . . 3.300 3.305 3.305 3.305 0.005 1 0 "[ ]" 7
18 2 22 PHE QE 2 26 ILE MD . . 3.300 2.879 2.879 2.879 . 0 0 "[ ]" 7
19 2 22 PHE HZ 2 26 ILE MD . . 5.000 3.803 3.803 3.803 . 0 0 "[ ]" 7
20 2 22 PHE HZ 2 26 ILE MG . . 5.500 4.869 4.869 4.869 . 0 0 "[ ]" 7
21 2 23 MET HA 2 24 GLN H . . 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 7
22 2 23 MET H 2 24 GLN H . . 2.900 2.867 2.867 2.867 . 0 0 "[ ]" 7
23 2 23 MET H 2 26 ILE H . . 5.000 4.904 4.904 4.904 . 0 0 "[ ]" 7
24 2 23 MET HA 2 26 ILE H . . 5.000 3.331 3.331 3.331 . 0 0 "[ ]" 7
25 2 23 MET HA 2 26 ILE HB . . 5.000 3.255 3.255 3.255 . 0 0 "[ ]" 7
26 2 23 MET HA 2 27 ARG H . . 5.000 4.724 4.724 4.724 . 0 0 "[ ]" 7
27 2 22 PHE QD 2 23 MET ME . . 5.500 4.907 4.907 4.907 . 0 0 "[ ]" 7
28 2 22 PHE QE 2 23 MET ME . . 5.500 4.076 4.076 4.076 . 0 0 "[ ]" 7
29 2 22 PHE QD 2 23 MET H . . 5.000 2.163 2.163 2.163 . 0 0 "[ ]" 7
30 2 23 MET HA 2 26 ILE HG12 . . 5.000 1.984 1.984 1.984 . 0 0 "[ ]" 7
31 2 23 MET HA 2 26 ILE HG13 . . 5.000 2.749 2.749 2.749 . 0 0 "[ ]" 7
32 2 23 MET HA 2 26 ILE MD . . 3.800 3.622 3.622 3.622 . 0 0 "[ ]" 7
33 2 23 MET ME 2 26 ILE HB . . 5.500 2.340 2.340 2.340 . 0 0 "[ ]" 7
34 2 23 MET ME 2 26 ILE HG12 . . 5.500 3.523 3.523 3.523 . 0 0 "[ ]" 7
35 2 23 MET ME 2 26 ILE HG13 . . 5.500 3.141 3.141 3.141 . 0 0 "[ ]" 7
36 2 23 MET ME 2 26 ILE MG . . 3.300 2.689 2.689 2.689 . 0 0 "[ ]" 7
37 2 23 MET ME 2 27 ARG HA . . 5.500 4.524 4.524 4.524 . 0 0 "[ ]" 7
38 2 23 MET ME 2 27 ARG QD . . 3.300 2.643 2.643 2.643 . 0 0 "[ ]" 7
39 2 24 GLN HA 2 25 THR H . . 3.800 3.608 3.608 3.608 . 0 0 "[ ]" 7
40 2 24 GLN H 2 25 THR H . . 2.900 2.789 2.789 2.789 . 0 0 "[ ]" 7
41 2 24 GLN H 2 26 ILE H . . 5.000 4.042 4.042 4.042 . 0 0 "[ ]" 7
42 2 24 GLN H 2 27 ARG H . . 5.000 4.895 4.895 4.895 . 0 0 "[ ]" 7
43 2 24 GLN HA 2 27 ARG H . . 5.000 3.204 3.204 3.204 . 0 0 "[ ]" 7
44 2 24 GLN HA 2 27 ARG QB . . 3.300 2.688 2.688 2.688 . 0 0 "[ ]" 7
45 2 24 GLN HA 2 28 LEU H . . 5.000 4.380 4.380 4.380 . 0 0 "[ ]" 7
46 2 24 GLN QG 2 28 LEU H . . 5.000 4.098 4.098 4.098 . 0 0 "[ ]" 7
47 2 24 GLN QG 2 28 LEU HB2 . . 5.500 3.642 3.642 3.642 . 0 0 "[ ]" 7
48 2 24 GLN QG 2 28 LEU HB3 . . 5.500 5.147 5.147 5.147 . 0 0 "[ ]" 7
49 2 24 GLN QG 2 28 LEU QD . . 5.000 2.919 2.919 2.919 . 0 0 "[ ]" 7
50 2 25 THR HA 2 26 ILE H . . 5.000 3.541 3.541 3.541 . 0 0 "[ ]" 7
51 2 25 THR H 2 26 ILE H . . 2.900 2.703 2.703 2.703 . 0 0 "[ ]" 7
52 2 25 THR H 2 27 ARG H . . 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 7
53 2 25 THR H 2 28 LEU H . . 5.000 4.683 4.683 4.683 . 0 0 "[ ]" 7
54 2 25 THR HA 2 28 LEU H . . 5.000 3.152 3.152 3.152 . 0 0 "[ ]" 7
55 2 25 THR HA 2 28 LEU QB . . 3.300 2.294 2.294 2.294 . 0 0 "[ ]" 7
56 2 25 THR HA 2 29 ALA H . . 5.500 4.387 4.387 4.387 . 0 0 "[ ]" 7
57 2 25 THR HA 2 28 LEU HG . . 5.500 3.926 3.926 3.926 . 0 0 "[ ]" 7
58 2 25 THR HA 2 28 LEU HB2 . . 5.000 2.362 2.362 2.362 . 0 0 "[ ]" 7
59 2 25 THR HA 2 28 LEU HB3 . . 5.000 3.114 3.114 3.114 . 0 0 "[ ]" 7
60 2 26 ILE HA 2 27 ARG H . . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 7
61 2 26 ILE H 2 27 ARG H . . 2.900 2.574 2.574 2.574 . 0 0 "[ ]" 7
62 2 26 ILE H 2 28 LEU H . . 5.000 3.797 3.797 3.797 . 0 0 "[ ]" 7
63 2 26 ILE H 2 29 ALA H . . 5.000 4.777 4.777 4.777 . 0 0 "[ ]" 7
64 2 26 ILE HA 2 29 ALA H . . 5.000 3.397 3.397 3.397 . 0 0 "[ ]" 7
65 2 26 ILE HA 2 29 ALA MB . . 3.300 2.811 2.811 2.811 . 0 0 "[ ]" 7
66 2 26 ILE HA 2 30 VAL H . . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 7
67 2 26 ILE MD 2 29 ALA MB . . 5.000 3.834 3.834 3.834 . 0 0 "[ ]" 7
68 2 26 ILE MG 2 29 ALA MB . . 5.500 3.747 3.747 3.747 . 0 0 "[ ]" 7
69 2 26 ILE MG 2 29 ALA H . . 5.500 4.519 4.519 4.519 . 0 0 "[ ]" 7
70 2 27 ARG HA 2 28 LEU H . . 5.500 3.545 3.545 3.545 . 0 0 "[ ]" 7
71 2 27 ARG H 2 28 LEU H . . 2.900 2.534 2.534 2.534 . 0 0 "[ ]" 7
72 2 27 ARG H 2 29 ALA H . . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 7
73 2 27 ARG H 2 30 VAL H . . 5.000 4.554 4.554 4.554 . 0 0 "[ ]" 7
74 2 27 ARG HA 2 30 VAL H . . 5.000 3.011 3.011 3.011 . 0 0 "[ ]" 7
75 2 27 ARG HA 2 30 VAL HB . . 5.500 2.170 2.170 2.170 . 0 0 "[ ]" 7
76 2 27 ARG HA 2 31 GLN H . . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 7
77 2 27 ARG HA 2 30 VAL MG2 . . 5.500 3.628 3.628 3.628 . 0 0 "[ ]" 7
78 2 27 ARG HA 2 30 VAL MG1 . . 3.300 3.079 3.079 3.079 . 0 0 "[ ]" 7
79 2 28 LEU HA 2 29 ALA H . . 5.000 3.555 3.555 3.555 . 0 0 "[ ]" 7
80 2 28 LEU H 2 29 ALA H . . 2.900 2.532 2.532 2.532 . 0 0 "[ ]" 7
81 2 28 LEU H 2 30 VAL H . . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 7
82 2 28 LEU H 2 31 GLN H . . 5.500 4.524 4.524 4.524 . 0 0 "[ ]" 7
83 2 28 LEU HA 2 31 GLN H . . 5.000 3.439 3.439 3.439 . 0 0 "[ ]" 7
84 2 28 LEU HA 2 31 GLN QB . . 3.300 2.865 2.865 2.865 . 0 0 "[ ]" 7
85 2 28 LEU HA 2 32 GLN H . . 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 7
86 2 28 LEU QD 2 32 GLN QG . . 5.500 2.200 2.200 2.200 . 0 0 "[ ]" 7
87 2 28 LEU HG 2 32 GLN QG . . 5.500 4.930 4.930 4.930 . 0 0 "[ ]" 7
88 2 28 LEU HB3 2 32 GLN QG . . 5.000 4.322 4.322 4.322 . 0 0 "[ ]" 7
89 2 28 LEU QD 2 32 GLN HE21 . . 3.300 1.948 1.948 1.948 . 0 0 "[ ]" 7
90 2 28 LEU HG 2 32 GLN HE22 . . 5.500 4.921 4.921 4.921 . 0 0 "[ ]" 7
91 2 28 LEU QD 2 32 GLN HE22 . . 3.300 3.038 3.038 3.038 . 0 0 "[ ]" 7
92 2 28 LEU QD 2 31 GLN HE22 . . 5.000 5.088 5.088 5.088 0.088 1 0 "[ ]" 7
93 2 28 LEU MD1 2 32 GLN H . . 5.000 4.195 4.195 4.195 . 0 0 "[ ]" 7
94 2 29 ALA HA 2 30 VAL H . . 5.000 3.580 3.580 3.580 . 0 0 "[ ]" 7
95 2 29 ALA H 2 30 VAL H . . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 7
96 2 29 ALA H 2 31 GLN H . . 5.000 3.638 3.638 3.638 . 0 0 "[ ]" 7
97 2 29 ALA H 2 32 GLN H . . 5.000 4.359 4.359 4.359 . 0 0 "[ ]" 7
98 2 29 ALA HA 2 32 GLN H . . 5.000 3.039 3.039 3.039 . 0 0 "[ ]" 7
99 2 29 ALA HA 2 32 GLN HB2 . . 5.000 1.984 1.984 1.984 . 0 0 "[ ]" 7
100 2 29 ALA HA 2 32 GLN HB3 . . 5.000 3.418 3.418 3.418 . 0 0 "[ ]" 7
101 2 29 ALA HA 2 32 GLN QG . . 5.000 3.647 3.647 3.647 . 0 0 "[ ]" 7
102 2 29 ALA MB 2 33 PHE QD . . 3.300 4.267 4.267 4.267 0.967 1 1 [+] 7
103 2 29 ALA HA 2 33 PHE QD . . 3.300 4.392 4.392 4.392 1.092 1 1 [+] 7
104 2 29 ALA HA 2 33 PHE QE . . 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 7
105 2 29 ALA MB 2 33 PHE QE . . 5.000 2.877 2.877 2.877 . 0 0 "[ ]" 7
106 2 29 ALA MB 2 33 PHE H . . 5.000 4.387 4.387 4.387 . 0 0 "[ ]" 7
107 2 29 ALA MB 2 34 ASP H . . 5.500 4.440 4.440 4.440 . 0 0 "[ ]" 7
108 2 30 VAL H 2 31 GLN H . . 2.900 2.468 2.468 2.468 . 0 0 "[ ]" 7
109 2 30 VAL H 2 32 GLN H . . 5.000 3.733 3.733 3.733 . 0 0 "[ ]" 7
110 2 30 VAL HA 2 33 PHE H . . 5.000 4.510 4.510 4.510 . 0 0 "[ ]" 7
111 2 30 VAL HA 2 33 PHE QD . . 5.500 4.531 4.531 4.531 . 0 0 "[ ]" 7
112 2 30 VAL HA 2 34 ASP H . . 5.000 3.010 3.010 3.010 . 0 0 "[ ]" 7
113 2 26 ILE MG 2 30 VAL H . . 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 7
114 2 30 VAL MG2 2 34 ASP HA . . 5.500 3.177 3.177 3.177 . 0 0 "[ ]" 7
115 2 30 VAL MG1 2 34 ASP HA . . 5.000 3.463 3.463 3.463 . 0 0 "[ ]" 7
116 2 30 VAL HB 2 35 PRO HD2 . . 5.000 4.229 4.229 4.229 . 0 0 "[ ]" 7
117 2 30 VAL HB 2 35 PRO HD3 . . 5.500 4.680 4.680 4.680 . 0 0 "[ ]" 7
118 2 30 VAL MG2 2 35 PRO HD2 . . 5.500 1.919 1.919 1.919 . 0 0 "[ ]" 7
119 2 30 VAL MG2 2 35 PRO HD3 . . 5.500 3.026 3.026 3.026 . 0 0 "[ ]" 7
120 2 30 VAL MG1 2 35 PRO HD3 . . 5.500 4.446 4.446 4.446 . 0 0 "[ ]" 7
121 2 30 VAL MG2 2 35 PRO QB . . 5.500 4.190 4.190 4.190 . 0 0 "[ ]" 7
122 2 31 GLN H 2 32 GLN H . . 2.900 2.189 2.189 2.189 . 0 0 "[ ]" 7
123 2 31 GLN HA 2 32 GLN H . . 5.000 3.433 3.433 3.433 . 0 0 "[ ]" 7
124 2 31 GLN H 2 33 PHE H . . 5.000 4.803 4.803 4.803 . 0 0 "[ ]" 7
125 2 31 GLN H 2 34 ASP H . . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 7
126 2 31 GLN HA 2 34 ASP H . . 5.000 4.830 4.830 4.830 . 0 0 "[ ]" 7
127 2 31 GLN HA 2 34 ASP QB . . 5.000 5.146 5.146 5.146 0.146 1 0 "[ ]" 7
128 2 32 GLN HA 2 32 GLN HE21 . . 5.500 4.706 4.706 4.706 . 0 0 "[ ]" 7
129 2 32 GLN HA 2 33 PHE H . . 5.000 3.633 3.633 3.633 . 0 0 "[ ]" 7
130 2 32 GLN H 2 33 PHE H . . 2.900 2.891 2.891 2.891 . 0 0 "[ ]" 7
131 2 32 GLN H 2 34 ASP H . . 5.000 3.320 3.320 3.320 . 0 0 "[ ]" 7
132 2 33 PHE HA 2 34 ASP H . . 5.000 3.508 3.508 3.508 . 0 0 "[ ]" 7
133 2 33 PHE H 2 34 ASP H . . 2.900 1.956 1.956 1.956 . 0 0 "[ ]" 7
134 2 33 PHE HA 2 33 PHE QD . . 3.300 3.740 3.740 3.740 0.440 1 0 "[ ]" 7
135 2 34 ASP HA 2 35 PRO HD2 . . 3.800 2.240 2.240 2.240 . 0 0 "[ ]" 7
136 2 34 ASP HA 2 35 PRO HD3 . . 3.800 2.248 2.248 2.248 . 0 0 "[ ]" 7
137 2 35 PRO HA 2 36 THR H . . 2.900 2.148 2.148 2.148 . 0 0 "[ ]" 7
138 2 35 PRO HA 2 39 ASP HB2 . . 5.500 2.842 2.842 2.842 . 0 0 "[ ]" 7
139 2 35 PRO HA 2 39 ASP HB3 . . 5.500 3.627 3.627 3.627 . 0 0 "[ ]" 7
140 2 35 PRO QB 2 40 LEU QD . . 5.500 2.307 2.307 2.307 . 0 0 "[ ]" 7
141 2 35 PRO HA 2 40 LEU QD . . 5.500 4.426 4.426 4.426 . 0 0 "[ ]" 7
142 2 36 THR HA 2 37 ALA H . . 2.900 2.448 2.448 2.448 . 0 0 "[ ]" 7
143 2 36 THR H 2 37 ALA H . . 5.000 4.659 4.659 4.659 . 0 0 "[ ]" 7
144 2 36 THR MG 2 37 ALA H . . 5.500 3.803 3.803 3.803 . 0 0 "[ ]" 7
145 2 36 THR MG 2 38 LYS H . . 5.000 4.365 4.365 4.365 . 0 0 "[ ]" 7
146 2 36 THR H 2 39 ASP H . . 5.000 3.663 3.663 3.663 . 0 0 "[ ]" 7
147 2 36 THR MG 2 39 ASP H . . 5.500 4.354 4.354 4.354 . 0 0 "[ ]" 7
148 2 36 THR H 2 39 ASP HB2 . . 5.500 2.938 2.938 2.938 . 0 0 "[ ]" 7
149 2 36 THR H 2 39 ASP HB3 . . 5.500 4.330 4.330 4.330 . 0 0 "[ ]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 606
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 25.336
_Distance_constraint_stats_list.Viol_max 5.432
_Distance_constraint_stats_list.Viol_rms 0.2782
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0418
_Distance_constraint_stats_list.Viol_average_violations_only 0.5892
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 14 HIS 0.000 0.000 . 0 "[ ]"
1 15 MET 2.645 1.148 1 1 [+]
2 2 MET 0.000 0.000 . 0 "[ ]"
2 5 LEU 1.920 1.745 1 1 [+]
2 6 GLN 0.742 0.611 1 1 [+]
2 8 ILE 0.000 0.000 . 0 "[ ]"
2 9 LYS 2.348 1.446 1 1 [+]
2 11 GLU 0.000 0.000 . 0 "[ ]"
2 12 VAL 0.000 0.000 . 0 "[ ]"
2 15 ALA 0.000 0.000 . 0 "[ ]"
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 22 PHE 0.148 0.148 1 0 "[ ]"
2 23 MET 0.000 0.000 . 0 "[ ]"
2 25 THR 0.000 0.000 . 0 "[ ]"
2 26 ILE 0.000 0.000 . 0 "[ ]"
2 29 ALA 0.000 0.000 . 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 33 PHE 2.645 1.148 1 1 [+]
2 36 THR 0.000 0.000 . 0 "[ ]"
2 37 ALA 0.018 0.018 1 0 "[ ]"
2 39 ASP 0.000 0.000 . 0 "[ ]"
2 40 LEU 0.000 0.000 . 0 "[ ]"
2 43 LEU 0.000 0.000 . 0 "[ ]"
2 44 LEU 0.000 0.000 . 0 "[ ]"
2 45 GLN 0.000 0.000 . 0 "[ ]"
2 46 TYR 5.009 1.745 1 1 [+]
2 47 LEU 0.000 0.000 . 0 "[ ]"
2 52 VAL 0.192 0.192 1 0 "[ ]"
2 53 ALA 0.000 0.000 . 0 "[ ]"
2 55 LEU 0.000 0.000 . 0 "[ ]"
2 56 HIS 0.959 0.592 1 1 [+]
2 57 HIS 0.000 0.000 . 0 "[ ]"
2 59 GLN 0.005 0.005 1 0 "[ ]"
2 60 LEU 0.000 0.000 . 0 "[ ]"
2 63 LEU 0.000 0.000 . 0 "[ ]"
2 64 ILE 0.535 0.535 1 1 [+]
2 67 ALA 0.000 0.000 . 0 "[ ]"
2 68 GLU 0.189 0.189 1 0 "[ ]"
2 69 THR 0.000 0.000 . 0 "[ ]"
2 70 ARG 0.000 0.000 . 0 "[ ]"
2 71 GLY 0.000 0.000 . 0 "[ ]"
2 72 ILE 0.267 0.267 1 0 "[ ]"
2 73 THR 0.000 0.000 . 0 "[ ]"
2 75 TYR 0.457 0.267 1 0 "[ ]"
2 82 LEU 0.000 0.000 . 0 "[ ]"
2 83 ARG 0.000 0.000 . 0 "[ ]"
2 84 VAL 0.000 0.000 . 0 "[ ]"
2 86 ALA 0.000 0.000 . 0 "[ ]"
2 87 ASN 0.000 0.000 . 0 "[ ]"
2 92 GLN 0.000 0.000 . 0 "[ ]"
2 93 GLY 0.000 0.000 . 0 "[ ]"
2 94 LEU 0.000 0.000 . 0 "[ ]"
2 95 ARG 0.000 0.000 . 0 "[ ]"
2 96 ARG 0.000 0.000 . 0 "[ ]"
2 97 GLU 0.000 0.000 . 0 "[ ]"
2 98 TYR 0.554 0.535 1 1 [+]
2 99 GLN 0.000 0.000 . 0 "[ ]"
2 100 GLN 0.000 0.000 . 0 "[ ]"
2 101 LEU 0.000 0.000 . 0 "[ ]"
2 102 TRP 0.356 0.356 1 0 "[ ]"
2 103 LEU 0.000 0.000 . 0 "[ ]"
2 104 ALA 0.000 0.000 . 0 "[ ]"
2 105 ALA 0.005 0.005 1 0 "[ ]"
2 106 PHE 1.786 0.592 1 1 [+]
2 107 ALA 0.025 0.013 1 0 "[ ]"
2 108 ALA 0.208 0.196 1 0 "[ ]"
2 109 LEU 0.323 0.311 1 0 "[ ]"
2 110 PRO 0.000 0.000 . 0 "[ ]"
2 111 GLY 0.000 0.000 . 0 "[ ]"
2 112 SER 9.182 5.432 1 1 [+]
2 113 ALA 3.328 1.365 1 1 [+]
2 114 LYS 5.625 1.563 1 1 [+]
2 115 ASP 8.615 5.432 1 1 [+]
2 116 PRO 0.025 0.025 1 0 "[ ]"
2 117 SER 0.587 0.587 1 1 [+]
2 118 TRP 0.000 0.000 . 0 "[ ]"
2 119 ALA 0.025 0.025 1 0 "[ ]"
2 120 SER 0.211 0.211 1 0 "[ ]"
2 121 ILE 0.000 0.000 . 0 "[ ]"
2 122 LEU 0.000 0.000 . 0 "[ ]"
2 123 GLN 0.604 0.604 1 1 [+]
2 124 GLY 0.053 0.053 1 0 "[ ]"
2 125 LEU 0.000 0.000 . 0 "[ ]"
2 126 GLU 0.008 0.008 1 0 "[ ]"
2 127 GLU 0.061 0.053 1 0 "[ ]"
2 128 PRO 0.000 0.000 . 0 "[ ]"
2 129 TYR 0.604 0.604 1 1 [+]
2 130 HIS 0.000 0.000 . 0 "[ ]"
2 131 ALA 0.000 0.000 . 0 "[ ]"
2 132 PHE 0.000 0.000 . 0 "[ ]"
2 140 LEU 0.000 0.000 . 0 "[ ]"
2 162 ALA 0.000 0.000 . 0 "[ ]"
2 163 ASN 0.000 0.000 . 0 "[ ]"
2 190 TRP 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 92 GLN HA 2 93 GLY H . . 5.500 3.452 3.452 3.452 . 0 0 "[ ]" 8
2 2 92 GLN H 2 93 GLY H . . 3.300 2.319 2.319 2.319 . 0 0 "[ ]" 8
3 2 92 GLN H 2 94 LEU H . . 5.000 4.611 4.611 4.611 . 0 0 "[ ]" 8
4 2 92 GLN HA 2 94 LEU H . . 5.000 4.766 4.766 4.766 . 0 0 "[ ]" 8
5 2 92 GLN H 2 95 ARG H . . 5.000 4.635 4.635 4.635 . 0 0 "[ ]" 8
6 2 92 GLN HA 2 95 ARG H . . 5.000 3.252 3.252 3.252 . 0 0 "[ ]" 8
7 2 92 GLN HA 2 95 ARG QB . . 3.300 1.984 1.984 1.984 . 0 0 "[ ]" 8
8 2 92 GLN HA 2 96 ARG H . . 5.000 3.944 3.944 3.944 . 0 0 "[ ]" 8
9 2 93 GLY H 2 94 LEU H . . 2.900 2.758 2.758 2.758 . 0 0 "[ ]" 8
10 2 93 GLY HA2 2 94 LEU H . . 5.000 3.645 3.645 3.645 . 0 0 "[ ]" 8
11 2 93 GLY HA3 2 94 LEU H . . 5.000 2.673 2.673 2.673 . 0 0 "[ ]" 8
12 2 93 GLY H 2 95 ARG H . . 5.000 3.474 3.474 3.474 . 0 0 "[ ]" 8
13 2 93 GLY H 2 96 ARG H . . 5.500 4.894 4.894 4.894 . 0 0 "[ ]" 8
14 2 93 GLY QA 2 96 ARG QB . . 5.500 4.605 4.605 4.605 . 0 0 "[ ]" 8
15 2 93 GLY QA 2 97 GLU H . . 5.500 4.242 4.242 4.242 . 0 0 "[ ]" 8
16 2 94 LEU HA 2 95 ARG H . . 5.500 3.467 3.467 3.467 . 0 0 "[ ]" 8
17 2 94 LEU H 2 95 ARG H . . 2.900 2.497 2.497 2.497 . 0 0 "[ ]" 8
18 2 94 LEU H 2 96 ARG H . . 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 8
19 2 94 LEU H 2 97 GLU H . . 5.500 4.737 4.737 4.737 . 0 0 "[ ]" 8
20 2 94 LEU HA 2 97 GLU H . . 5.000 3.180 3.180 3.180 . 0 0 "[ ]" 8
21 2 94 LEU HA 2 97 GLU QB . . 3.300 1.973 1.973 1.973 . 0 0 "[ ]" 8
22 2 94 LEU QD 2 97 GLU HG2 . . 3.800 3.243 3.243 3.243 . 0 0 "[ ]" 8
23 2 94 LEU QD 2 97 GLU HG3 . . 3.800 3.273 3.273 3.273 . 0 0 "[ ]" 8
24 2 94 LEU QD 2 97 GLU QB . . 5.000 2.475 2.475 2.475 . 0 0 "[ ]" 8
25 2 95 ARG HA 2 96 ARG H . . 5.500 3.645 3.645 3.645 . 0 0 "[ ]" 8
26 2 95 ARG H 2 96 ARG H . . 2.900 2.774 2.774 2.774 . 0 0 "[ ]" 8
27 2 95 ARG H 2 97 GLU H . . 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 8
28 2 95 ARG H 2 98 TYR H . . 5.500 4.556 4.556 4.556 . 0 0 "[ ]" 8
29 2 95 ARG HA 2 98 TYR H . . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 8
30 2 96 ARG HA 2 97 GLU H . . 5.500 3.550 3.550 3.550 . 0 0 "[ ]" 8
31 2 96 ARG H 2 97 GLU H . . 2.900 2.539 2.539 2.539 . 0 0 "[ ]" 8
32 2 96 ARG H 2 98 TYR H . . 5.000 4.245 4.245 4.245 . 0 0 "[ ]" 8
33 2 96 ARG H 2 99 GLN H . . 5.500 4.880 4.880 4.880 . 0 0 "[ ]" 8
34 2 96 ARG HA 2 99 GLN H . . 5.000 3.356 3.356 3.356 . 0 0 "[ ]" 8
35 2 96 ARG HA 2 99 GLN QB . . 3.300 2.587 2.587 2.587 . 0 0 "[ ]" 8
36 2 96 ARG HA 2 100 GLN H . . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 8
37 2 97 GLU HA 2 98 TYR H . . 5.000 3.606 3.606 3.606 . 0 0 "[ ]" 8
38 2 97 GLU H 2 98 TYR H . . 2.900 2.623 2.623 2.623 . 0 0 "[ ]" 8
39 2 97 GLU H 2 99 GLN H . . 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 8
40 2 97 GLU H 2 100 GLN H . . 5.500 4.864 4.864 4.864 . 0 0 "[ ]" 8
41 2 97 GLU HA 2 100 GLN H . . 5.000 3.501 3.501 3.501 . 0 0 "[ ]" 8
42 2 97 GLU HA 2 100 GLN QB . . 3.300 3.091 3.091 3.091 . 0 0 "[ ]" 8
43 2 97 GLU HA 2 101 LEU H . . 5.000 3.779 3.779 3.779 . 0 0 "[ ]" 8
44 2 98 TYR H 2 99 GLN H . . 2.900 2.677 2.677 2.677 . 0 0 "[ ]" 8
45 2 98 TYR HA 2 99 GLN H . . 5.500 3.609 3.609 3.609 . 0 0 "[ ]" 8
46 2 98 TYR H 2 100 GLN H . . 5.000 4.172 4.172 4.172 . 0 0 "[ ]" 8
47 2 98 TYR H 2 101 LEU H . . 5.500 4.770 4.770 4.770 . 0 0 "[ ]" 8
48 2 98 TYR HA 2 101 LEU H . . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 8
49 2 98 TYR HA 2 101 LEU QB . . 5.000 2.709 2.709 2.709 . 0 0 "[ ]" 8
50 2 98 TYR HA 2 102 TRP H . . 5.500 3.642 3.642 3.642 . 0 0 "[ ]" 8
51 2 98 TYR HA 2 101 LEU MD1 . . 5.000 3.656 3.656 3.656 . 0 0 "[ ]" 8
52 2 98 TYR HA 2 101 LEU MD2 . . 5.500 1.901 1.901 1.901 . 0 0 "[ ]" 8
53 2 98 TYR HA 2 98 TYR QD . . 3.300 3.136 3.136 3.136 . 0 0 "[ ]" 8
54 2 98 TYR QD 2 102 TRP HD1 . . 5.500 4.125 4.125 4.125 . 0 0 "[ ]" 8
55 2 98 TYR QE 2 102 TRP HD1 . . 3.300 2.547 2.547 2.547 . 0 0 "[ ]" 8
56 2 98 TYR QE 2 102 TRP QB . . 5.000 2.989 2.989 2.989 . 0 0 "[ ]" 8
57 2 98 TYR QD 2 102 TRP QB . . 5.000 2.401 2.401 2.401 . 0 0 "[ ]" 8
58 2 99 GLN HA 2 100 GLN H . . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 8
59 2 99 GLN H 2 100 GLN H . . 2.900 2.747 2.747 2.747 . 0 0 "[ ]" 8
60 2 99 GLN H 2 101 LEU H . . 5.000 4.527 4.527 4.527 . 0 0 "[ ]" 8
61 2 99 GLN H 2 102 TRP H . . 5.500 4.620 4.620 4.620 . 0 0 "[ ]" 8
62 2 99 GLN HA 2 102 TRP H . . 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 8
63 2 100 GLN HA 2 101 LEU H . . 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 8
64 2 100 GLN H 2 101 LEU H . . 2.900 2.659 2.659 2.659 . 0 0 "[ ]" 8
65 2 100 GLN H 2 102 TRP H . . 5.000 3.701 3.701 3.701 . 0 0 "[ ]" 8
66 2 100 GLN H 2 103 LEU H . . 5.500 4.607 4.607 4.607 . 0 0 "[ ]" 8
67 2 100 GLN HA 2 103 LEU H . . 5.000 3.168 3.168 3.168 . 0 0 "[ ]" 8
68 2 100 GLN HA 2 104 ALA H . . 5.000 4.302 4.302 4.302 . 0 0 "[ ]" 8
69 2 101 LEU HA 2 102 TRP H . . 5.500 3.563 3.563 3.563 . 0 0 "[ ]" 8
70 2 101 LEU H 2 102 TRP H . . 3.300 2.818 2.818 2.818 . 0 0 "[ ]" 8
71 2 101 LEU H 2 103 LEU H . . 5.000 4.477 4.477 4.477 . 0 0 "[ ]" 8
72 2 101 LEU H 2 104 ALA H . . 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 8
73 2 101 LEU HA 2 104 ALA H . . 5.000 3.253 3.253 3.253 . 0 0 "[ ]" 8
74 2 101 LEU HA 2 104 ALA MB . . 3.300 2.066 2.066 2.066 . 0 0 "[ ]" 8
75 2 101 LEU HA 2 105 ALA H . . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 8
76 2 102 TRP H 2 103 LEU H . . 3.300 2.656 2.656 2.656 . 0 0 "[ ]" 8
77 2 102 TRP H 2 104 ALA H . . 5.000 3.668 3.668 3.668 . 0 0 "[ ]" 8
78 2 102 TRP H 2 105 ALA H . . 5.500 5.040 5.040 5.040 . 0 0 "[ ]" 8
79 2 102 TRP HA 2 105 ALA MB . . 5.000 3.205 3.205 3.205 . 0 0 "[ ]" 8
80 2 102 TRP HE3 2 103 LEU HG . . 5.000 2.306 2.306 2.306 . 0 0 "[ ]" 8
81 2 102 TRP HE3 2 103 LEU MD1 . . 5.500 3.886 3.886 3.886 . 0 0 "[ ]" 8
82 2 102 TRP HE3 2 103 LEU MD2 . . 3.300 2.197 2.197 2.197 . 0 0 "[ ]" 8
83 2 102 TRP HZ3 2 103 LEU MD2 . . 5.000 1.959 1.959 1.959 . 0 0 "[ ]" 8
84 2 102 TRP HZ2 2 106 PHE HZ . . 5.000 3.763 3.763 3.763 . 0 0 "[ ]" 8
85 2 102 TRP HE3 2 106 PHE QD . . 5.000 4.554 4.554 4.554 . 0 0 "[ ]" 8
86 2 102 TRP HE3 2 106 PHE QE . . 5.000 5.356 5.356 5.356 0.356 1 0 "[ ]" 8
87 2 102 TRP HZ2 2 106 PHE QE . . 5.000 2.779 2.779 2.779 . 0 0 "[ ]" 8
88 2 103 LEU HA 2 104 ALA H . . 5.000 3.520 3.520 3.520 . 0 0 "[ ]" 8
89 2 103 LEU H 2 104 ALA H . . 2.900 2.666 2.666 2.666 . 0 0 "[ ]" 8
90 2 103 LEU H 2 105 ALA H . . 5.000 4.804 4.804 4.804 . 0 0 "[ ]" 8
91 2 103 LEU H 2 106 PHE H . . 5.500 4.680 4.680 4.680 . 0 0 "[ ]" 8
92 2 103 LEU HA 2 106 PHE H . . 5.500 3.228 3.228 3.228 . 0 0 "[ ]" 8
93 2 103 LEU MD2 2 106 PHE QD . . 5.500 2.873 2.873 2.873 . 0 0 "[ ]" 8
94 2 103 LEU HA 2 106 PHE QD . . 5.500 3.559 3.559 3.559 . 0 0 "[ ]" 8
95 2 104 ALA HA 2 105 ALA H . . 5.500 3.641 3.641 3.641 . 0 0 "[ ]" 8
96 2 104 ALA H 2 105 ALA H . . 2.900 2.856 2.856 2.856 . 0 0 "[ ]" 8
97 2 104 ALA H 2 106 PHE H . . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 8
98 2 104 ALA H 2 107 ALA H . . 5.000 4.605 4.605 4.605 . 0 0 "[ ]" 8
99 2 104 ALA HA 2 107 ALA H . . 5.000 3.379 3.379 3.379 . 0 0 "[ ]" 8
100 2 104 ALA HA 2 107 ALA MB . . 3.800 3.314 3.314 3.314 . 0 0 "[ ]" 8
101 2 104 ALA HA 2 108 ALA H . . 5.500 4.565 4.565 4.565 . 0 0 "[ ]" 8
102 2 104 ALA MB 2 105 ALA HA . . 5.500 3.662 3.662 3.662 . 0 0 "[ ]" 8
103 2 104 ALA MB 2 105 ALA MB . . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 8
104 2 105 ALA H 2 106 PHE H . . 2.900 2.642 2.642 2.642 . 0 0 "[ ]" 8
105 2 105 ALA H 2 107 ALA H . . 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 8
106 2 105 ALA HA 2 108 ALA MB . . 3.300 1.994 1.994 1.994 . 0 0 "[ ]" 8
107 2 105 ALA HA 2 108 ALA H . . 5.000 3.140 3.140 3.140 . 0 0 "[ ]" 8
108 2 105 ALA MB 2 108 ALA MB . . 5.000 3.314 3.314 3.314 . 0 0 "[ ]" 8
109 2 106 PHE HA 2 107 ALA H . . 5.500 3.596 3.596 3.596 . 0 0 "[ ]" 8
110 2 106 PHE H 2 108 ALA H . . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 8
111 2 106 PHE HA 2 108 ALA H . . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 8
112 2 106 PHE H 2 109 LEU H . . 5.500 5.512 5.512 5.512 0.012 1 0 "[ ]" 8
113 2 106 PHE HA 2 109 LEU H . . 5.000 4.404 4.404 4.404 . 0 0 "[ ]" 8
114 2 106 PHE H 2 107 ALA H . . 2.900 2.563 2.563 2.563 . 0 0 "[ ]" 8
115 2 106 PHE HA 2 109 LEU HG . . 5.000 3.139 3.139 3.139 . 0 0 "[ ]" 8
116 2 106 PHE HA 2 109 LEU MD1 . . 3.300 2.664 2.664 2.664 . 0 0 "[ ]" 8
117 2 106 PHE HA 2 109 LEU MD2 . . 5.000 4.033 4.033 4.033 . 0 0 "[ ]" 8
118 2 106 PHE QD 2 109 LEU MD1 . . 3.300 3.611 3.611 3.611 0.311 1 0 "[ ]" 8
119 2 106 PHE QE 2 109 LEU MD1 . . 5.500 4.231 4.231 4.231 . 0 0 "[ ]" 8
120 2 106 PHE QB 2 109 LEU MD1 . . 5.500 4.203 4.203 4.203 . 0 0 "[ ]" 8
121 2 107 ALA HA 2 108 ALA H . . 3.300 3.312 3.312 3.312 0.012 1 0 "[ ]" 8
122 2 107 ALA H 2 108 ALA H . . 2.700 2.327 2.327 2.327 . 0 0 "[ ]" 8
123 2 107 ALA H 2 109 LEU H . . 5.500 4.153 4.153 4.153 . 0 0 "[ ]" 8
124 2 107 ALA MB 2 109 LEU H . . 5.000 4.260 4.260 4.260 . 0 0 "[ ]" 8
125 2 107 ALA H 2 108 ALA HA . . 5.000 4.704 4.704 4.704 . 0 0 "[ ]" 8
126 2 107 ALA HA 2 112 SER QB . . 3.300 3.313 3.313 3.313 0.013 1 0 "[ ]" 8
127 2 108 ALA H 2 108 ALA HA . . 2.700 2.896 2.896 2.896 0.196 1 0 "[ ]" 8
128 2 108 ALA HA 2 109 LEU H . . 3.300 3.292 3.292 3.292 . 0 0 "[ ]" 8
129 2 108 ALA H 2 109 LEU H . . 2.700 2.458 2.458 2.458 . 0 0 "[ ]" 8
130 2 108 ALA H 2 109 LEU MD2 . . 5.000 4.468 4.468 4.468 . 0 0 "[ ]" 8
131 2 108 ALA MB 2 109 LEU MD2 . . 5.000 3.754 3.754 3.754 . 0 0 "[ ]" 8
132 2 108 ALA H 2 109 LEU HG . . 5.000 3.336 3.336 3.336 . 0 0 "[ ]" 8
133 1 15 MET ME 2 29 ALA MB . . 3.800 3.061 3.061 3.061 . 0 0 "[ ]" 8
134 1 15 MET H 2 33 PHE QD . . 5.000 5.610 5.610 5.610 0.610 1 1 [+] 8
135 1 15 MET QB 2 33 PHE QD . . 3.300 3.111 3.111 3.111 . 0 0 "[ ]" 8
136 1 15 MET QG 2 33 PHE QD . . 3.300 4.448 4.448 4.448 1.148 1 1 [+] 8
137 1 15 MET ME 2 33 PHE QD . . 3.300 4.012 4.012 4.012 0.712 1 1 [+] 8
138 1 15 MET ME 2 33 PHE QE . . 3.300 1.979 1.979 1.979 . 0 0 "[ ]" 8
139 1 15 MET QB 2 33 PHE QE . . 3.300 3.323 3.323 3.323 0.023 1 0 "[ ]" 8
140 1 15 MET QG 2 33 PHE QE . . 3.300 3.452 3.452 3.452 0.152 1 0 "[ ]" 8
141 1 15 MET ME 2 33 PHE HZ . . 5.000 1.977 1.977 1.977 . 0 0 "[ ]" 8
142 1 14 HIS HE1 2 36 THR MG . . 3.300 3.237 3.237 3.237 . 0 0 "[ ]" 8
143 1 14 HIS HD2 2 36 THR MG . . 5.500 4.083 4.083 4.083 . 0 0 "[ ]" 8
144 1 15 MET ME 2 39 ASP HA . . 5.500 4.629 4.629 4.629 . 0 0 "[ ]" 8
145 1 15 MET ME 2 39 ASP HB2 . . 5.000 3.988 3.988 3.988 . 0 0 "[ ]" 8
146 1 15 MET ME 2 39 ASP HB3 . . 5.000 2.747 2.747 2.747 . 0 0 "[ ]" 8
147 1 15 MET ME 2 43 LEU MD2 . . 3.300 2.717 2.717 2.717 . 0 0 "[ ]" 8
148 1 15 MET ME 2 43 LEU MD1 . . 5.500 3.170 3.170 3.170 . 0 0 "[ ]" 8
149 1 15 MET ME 2 43 LEU HG . . 5.500 4.959 4.959 4.959 . 0 0 "[ ]" 8
150 2 8 ILE HA 2 25 THR MG . . 3.300 2.708 2.708 2.708 . 0 0 "[ ]" 8
151 2 8 ILE MG 2 25 THR HB . . 5.500 4.175 4.175 4.175 . 0 0 "[ ]" 8
152 2 8 ILE MG 2 25 THR MG . . 3.300 1.980 1.980 1.980 . 0 0 "[ ]" 8
153 2 8 ILE MD 2 29 ALA HA . . 5.500 3.963 3.963 3.963 . 0 0 "[ ]" 8
154 2 8 ILE HB 2 29 ALA MB . . 5.500 4.574 4.574 4.574 . 0 0 "[ ]" 8
155 2 8 ILE HG12 2 29 ALA MB . . 5.000 2.566 2.566 2.566 . 0 0 "[ ]" 8
156 2 8 ILE HG13 2 29 ALA MB . . 5.000 3.573 3.573 3.573 . 0 0 "[ ]" 8
157 2 8 ILE MD 2 29 ALA MB . . 3.300 1.884 1.884 1.884 . 0 0 "[ ]" 8
158 2 8 ILE MG 2 29 ALA MB . . 3.800 3.173 3.173 3.173 . 0 0 "[ ]" 8
159 2 8 ILE MD 2 33 PHE QD . . 5.000 4.822 4.822 4.822 . 0 0 "[ ]" 8
160 2 8 ILE MD 2 33 PHE QE . . 5.000 3.005 3.005 3.005 . 0 0 "[ ]" 8
161 2 11 GLU QB 2 25 THR HA . . 5.500 4.969 4.969 4.969 . 0 0 "[ ]" 8
162 2 11 GLU QB 2 25 THR HB . . 5.500 4.625 4.625 4.625 . 0 0 "[ ]" 8
163 2 11 GLU QB 2 25 THR MG . . 3.800 3.177 3.177 3.177 . 0 0 "[ ]" 8
164 2 11 GLU QG 2 25 THR HB . . 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 8
165 2 11 GLU QG 2 25 THR MG . . 3.300 1.755 1.755 1.755 . 0 0 "[ ]" 8
166 2 12 VAL MG1 2 22 PHE HA . . 3.800 3.375 3.375 3.375 . 0 0 "[ ]" 8
167 2 12 VAL MG2 2 22 PHE HA . . 5.000 2.595 2.595 2.595 . 0 0 "[ ]" 8
168 2 12 VAL MG1 2 22 PHE QE . . 5.000 2.705 2.705 2.705 . 0 0 "[ ]" 8
169 2 12 VAL MG2 2 22 PHE QE . . 3.300 3.184 3.184 3.184 . 0 0 "[ ]" 8
170 2 12 VAL MG1 2 22 PHE QD . . 3.300 1.788 1.788 1.788 . 0 0 "[ ]" 8
171 2 12 VAL MG2 2 22 PHE QD . . 3.300 2.276 2.276 2.276 . 0 0 "[ ]" 8
172 2 12 VAL H 2 25 THR MG . . 5.500 3.218 3.218 3.218 . 0 0 "[ ]" 8
173 2 12 VAL HA 2 25 THR MG . . 5.000 3.351 3.351 3.351 . 0 0 "[ ]" 8
174 2 12 VAL HB 2 25 THR MG . . 5.500 3.623 3.623 3.623 . 0 0 "[ ]" 8
175 2 12 VAL MG2 2 25 THR MG . . 3.800 1.737 1.737 1.737 . 0 0 "[ ]" 8
176 2 12 VAL MG1 2 25 THR MG . . 5.000 4.018 4.018 4.018 . 0 0 "[ ]" 8
177 2 12 VAL MG2 2 25 THR HB . . 3.800 2.311 2.311 2.311 . 0 0 "[ ]" 8
178 2 12 VAL MG2 2 26 ILE MD . . 3.800 2.309 2.309 2.309 . 0 0 "[ ]" 8
179 2 15 ALA HA 2 21 GLN HB3 . . 5.000 2.673 2.673 2.673 . 0 0 "[ ]" 8
180 2 15 ALA MB 2 21 GLN H . . 5.000 3.264 3.264 3.264 . 0 0 "[ ]" 8
181 2 15 ALA MB 2 21 GLN HB3 . . 5.000 1.811 1.811 1.811 . 0 0 "[ ]" 8
182 2 15 ALA HA 2 21 GLN HB2 . . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 8
183 2 15 ALA MB 2 21 GLN HB2 . . 5.000 3.128 3.128 3.128 . 0 0 "[ ]" 8
184 2 15 ALA HA 2 21 GLN QG . . 5.000 3.242 3.242 3.242 . 0 0 "[ ]" 8
185 2 15 ALA MB 2 21 GLN QG . . 3.300 2.887 2.887 2.887 . 0 0 "[ ]" 8
186 2 15 ALA MB 2 22 PHE HA . . 3.300 2.664 2.664 2.664 . 0 0 "[ ]" 8
187 2 15 ALA MB 2 22 PHE HB3 . . 5.500 3.073 3.073 3.073 . 0 0 "[ ]" 8
188 2 15 ALA MB 2 22 PHE QD . . 5.000 3.717 3.717 3.717 . 0 0 "[ ]" 8
189 2 15 ALA MB 2 22 PHE H . . 3.300 2.215 2.215 2.215 . 0 0 "[ ]" 8
190 2 15 ALA MB 2 23 MET H . . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 8
191 2 2 MET QB 2 46 TYR QE . . 5.500 5.142 5.142 5.142 . 0 0 "[ ]" 8
192 2 2 MET ME 2 46 TYR QD . . 3.300 2.952 2.952 2.952 . 0 0 "[ ]" 8
193 2 2 MET ME 2 46 TYR QE . . 2.700 2.493 2.493 2.493 . 0 0 "[ ]" 8
194 2 5 LEU MD1 2 39 ASP QB . . 5.000 3.751 3.751 3.751 . 0 0 "[ ]" 8
195 2 5 LEU MD2 2 39 ASP QB . . 5.000 3.827 3.827 3.827 . 0 0 "[ ]" 8
196 2 5 LEU MD1 2 43 LEU H . . 5.500 3.883 3.883 3.883 . 0 0 "[ ]" 8
197 2 5 LEU MD2 2 43 LEU H . . 3.800 3.430 3.430 3.430 . 0 0 "[ ]" 8
198 2 5 LEU MD2 2 43 LEU HA . . 3.300 2.108 2.108 2.108 . 0 0 "[ ]" 8
199 2 5 LEU MD2 2 43 LEU MD2 . . 3.300 2.727 2.727 2.727 . 0 0 "[ ]" 8
200 2 5 LEU MD2 2 43 LEU MD1 . . 3.300 1.832 1.832 1.832 . 0 0 "[ ]" 8
201 2 5 LEU HG 2 46 TYR QD . . 5.500 5.348 5.348 5.348 . 0 0 "[ ]" 8
202 2 5 LEU HG 2 46 TYR QE . . 3.300 5.045 5.045 5.045 1.745 1 1 [+] 8
203 2 5 LEU MD2 2 46 TYR HB2 . . 5.000 3.850 3.850 3.850 . 0 0 "[ ]" 8
204 2 5 LEU MD2 2 46 TYR HB3 . . 5.000 3.227 3.227 3.227 . 0 0 "[ ]" 8
205 2 5 LEU MD1 2 46 TYR QD . . 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 8
206 2 5 LEU MD2 2 46 TYR QD . . 2.700 2.874 2.874 2.874 0.174 1 0 "[ ]" 8
207 2 5 LEU MD1 2 46 TYR QE . . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 8
208 2 5 LEU MD2 2 46 TYR QE . . 3.300 3.264 3.264 3.264 . 0 0 "[ ]" 8
209 2 6 GLN H 2 46 TYR QE . . 5.000 4.304 4.304 4.304 . 0 0 "[ ]" 8
210 2 6 GLN HA 2 46 TYR QD . . 5.000 5.611 5.611 5.611 0.611 1 1 [+] 8
211 2 6 GLN HA 2 46 TYR QE . . 3.300 3.431 3.431 3.431 0.131 1 0 "[ ]" 8
212 2 8 ILE MD 2 47 LEU MD1 . . 5.500 4.140 4.140 4.140 . 0 0 "[ ]" 8
213 2 8 ILE MG 2 47 LEU MD1 . . 3.300 2.128 2.128 2.128 . 0 0 "[ ]" 8
214 2 8 ILE MG 2 47 LEU MD2 . . 5.500 3.275 3.275 3.275 . 0 0 "[ ]" 8
215 2 9 LYS HA 2 46 TYR QE . . 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 8
216 2 9 LYS HB2 2 46 TYR QE . . 5.000 1.996 1.996 1.996 . 0 0 "[ ]" 8
217 2 9 LYS HB3 2 46 TYR QD . . 5.500 5.232 5.232 5.232 . 0 0 "[ ]" 8
218 2 9 LYS HB3 2 46 TYR QE . . 5.000 3.162 3.162 3.162 . 0 0 "[ ]" 8
219 2 9 LYS QD 2 46 TYR QD . . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 8
220 2 9 LYS QD 2 46 TYR QE . . 3.300 2.961 2.961 2.961 . 0 0 "[ ]" 8
221 2 9 LYS QE 2 46 TYR QD . . 3.300 4.746 4.746 4.746 1.446 1 1 [+] 8
222 2 9 LYS QE 2 46 TYR QE . . 3.300 4.202 4.202 4.202 0.902 1 1 [+] 8
223 2 9 LYS QG 2 46 TYR QD . . 5.500 5.281 5.281 5.281 . 0 0 "[ ]" 8
224 2 9 LYS QG 2 46 TYR QE . . 5.000 4.182 4.182 4.182 . 0 0 "[ ]" 8
225 2 9 LYS H 2 46 TYR QE . . 5.000 2.942 2.942 2.942 . 0 0 "[ ]" 8
226 2 9 LYS HA 2 47 LEU MD1 . . 5.000 3.434 3.434 3.434 . 0 0 "[ ]" 8
227 2 9 LYS HA 2 47 LEU MD2 . . 3.300 1.910 1.910 1.910 . 0 0 "[ ]" 8
228 2 9 LYS HB3 2 47 LEU MD2 . . 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 8
229 2 9 LYS QG 2 47 LEU MD2 . . 3.800 2.632 2.632 2.632 . 0 0 "[ ]" 8
230 2 9 LYS QD 2 47 LEU MD2 . . 3.800 2.119 2.119 2.119 . 0 0 "[ ]" 8
231 2 12 VAL MG1 2 47 LEU MD1 . . 3.300 2.249 2.249 2.249 . 0 0 "[ ]" 8
232 2 12 VAL MG1 2 47 LEU MD2 . . 5.000 2.237 2.237 2.237 . 0 0 "[ ]" 8
233 2 12 VAL MG2 2 47 LEU MD1 . . 3.300 2.143 2.143 2.143 . 0 0 "[ ]" 8
234 2 12 VAL MG2 2 47 LEU MD2 . . 3.800 2.949 2.949 2.949 . 0 0 "[ ]" 8
235 2 12 VAL HB 2 47 LEU MD2 . . 5.000 2.644 2.644 2.644 . 0 0 "[ ]" 8
236 2 22 PHE QD 2 47 LEU MD1 . . 5.000 3.277 3.277 3.277 . 0 0 "[ ]" 8
237 2 22 PHE QD 2 47 LEU MD2 . . 5.000 4.085 4.085 4.085 . 0 0 "[ ]" 8
238 2 22 PHE QE 2 47 LEU MD1 . . 5.500 2.311 2.311 2.311 . 0 0 "[ ]" 8
239 2 22 PHE HZ 2 47 LEU MD1 . . 5.000 3.794 3.794 3.794 . 0 0 "[ ]" 8
240 2 26 ILE MD 2 43 LEU MD1 . . 5.000 3.265 3.265 3.265 . 0 0 "[ ]" 8
241 2 26 ILE MG 2 43 LEU MD1 . . 5.000 3.769 3.769 3.769 . 0 0 "[ ]" 8
242 2 26 ILE MG 2 43 LEU MD2 . . 3.300 2.698 2.698 2.698 . 0 0 "[ ]" 8
243 2 29 ALA MB 2 43 LEU MD2 . . 5.000 3.474 3.474 3.474 . 0 0 "[ ]" 8
244 2 29 ALA MB 2 43 LEU MD1 . . 5.500 4.382 4.382 4.382 . 0 0 "[ ]" 8
245 2 30 VAL MG2 2 40 LEU QD . . 3.300 2.711 2.711 2.711 . 0 0 "[ ]" 8
246 2 30 VAL MG2 2 40 LEU HG . . 5.000 4.513 4.513 4.513 . 0 0 "[ ]" 8
247 2 22 PHE QE 2 106 PHE QE . . 3.300 3.448 3.448 3.448 0.148 1 0 "[ ]" 8
248 2 22 PHE HZ 2 106 PHE QE . . 5.000 2.963 2.963 2.963 . 0 0 "[ ]" 8
249 2 22 PHE QE 2 106 PHE HZ . . 5.000 4.168 4.168 4.168 . 0 0 "[ ]" 8
250 2 23 MET ME 2 103 LEU HA . . 3.300 2.750 2.750 2.750 . 0 0 "[ ]" 8
251 2 23 MET ME 2 103 LEU HG . . 5.000 3.887 3.887 3.887 . 0 0 "[ ]" 8
252 2 23 MET ME 2 103 LEU MD1 . . 3.800 2.996 2.996 2.996 . 0 0 "[ ]" 8
253 2 23 MET ME 2 103 LEU MD2 . . 3.300 1.832 1.832 1.832 . 0 0 "[ ]" 8
254 2 23 MET ME 2 104 ALA H . . 5.500 4.729 4.729 4.729 . 0 0 "[ ]" 8
255 2 23 MET ME 2 104 ALA HA . . 5.500 4.530 4.530 4.530 . 0 0 "[ ]" 8
256 2 23 MET ME 2 106 PHE HA . . 5.500 4.843 4.843 4.843 . 0 0 "[ ]" 8
257 2 23 MET ME 2 107 ALA HA . . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 8
258 2 23 MET ME 2 107 ALA MB . . 3.300 2.629 2.629 2.629 . 0 0 "[ ]" 8
259 2 26 ILE MD 2 102 TRP HH2 . . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 8
260 2 26 ILE MD 2 102 TRP HZ3 . . 5.500 4.256 4.256 4.256 . 0 0 "[ ]" 8
261 2 26 ILE MG 2 102 TRP HH2 . . 5.000 2.967 2.967 2.967 . 0 0 "[ ]" 8
262 2 26 ILE MG 2 102 TRP HZ3 . . 5.000 1.887 1.887 1.887 . 0 0 "[ ]" 8
263 2 26 ILE HB 2 103 LEU MD2 . . 5.000 2.397 2.397 2.397 . 0 0 "[ ]" 8
264 2 26 ILE MD 2 103 LEU MD2 . . 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 8
265 2 26 ILE MG 2 103 LEU MD1 . . 5.000 3.407 3.407 3.407 . 0 0 "[ ]" 8
266 2 26 ILE MG 2 103 LEU MD2 . . 3.300 1.683 1.683 1.683 . 0 0 "[ ]" 8
267 2 26 ILE HG12 2 103 LEU MD2 . . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 8
268 2 26 ILE HG13 2 103 LEU MD2 . . 5.000 3.675 3.675 3.675 . 0 0 "[ ]" 8
269 2 26 ILE MG 2 106 PHE HZ . . 5.000 3.870 3.870 3.870 . 0 0 "[ ]" 8
270 2 26 ILE MD 2 106 PHE HZ . . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 8
271 2 26 ILE MD 2 106 PHE QE . . 5.500 2.467 2.467 2.467 . 0 0 "[ ]" 8
272 2 30 VAL MG2 2 103 LEU MD1 . . 3.800 2.195 2.195 2.195 . 0 0 "[ ]" 8
273 2 30 VAL MG1 2 103 LEU MD1 . . 2.700 1.937 1.937 1.937 . 0 0 "[ ]" 8
274 2 30 VAL MG1 2 103 LEU MD2 . . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 8
275 2 44 LEU MD2 2 53 ALA HA . . 2.900 2.267 2.267 2.267 . 0 0 "[ ]" 8
276 2 44 LEU MD1 2 53 ALA HA . . 3.800 2.330 2.330 2.330 . 0 0 "[ ]" 8
277 2 44 LEU HG 2 53 ALA MB . . 5.000 2.044 2.044 2.044 . 0 0 "[ ]" 8
278 2 44 LEU MD2 2 53 ALA MB . . 2.900 2.132 2.132 2.132 . 0 0 "[ ]" 8
279 2 44 LEU MD1 2 53 ALA MB . . 3.800 3.178 3.178 3.178 . 0 0 "[ ]" 8
280 2 44 LEU MD2 2 56 HIS HB2 . . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 8
281 2 44 LEU MD1 2 56 HIS HB2 . . 5.500 3.297 3.297 3.297 . 0 0 "[ ]" 8
282 2 44 LEU MD2 2 56 HIS HB3 . . 5.000 3.370 3.370 3.370 . 0 0 "[ ]" 8
283 2 44 LEU MD1 2 56 HIS HB3 . . 5.500 2.497 2.497 2.497 . 0 0 "[ ]" 8
284 2 44 LEU MD1 2 57 HIS H . . 5.500 4.702 4.702 4.702 . 0 0 "[ ]" 8
285 2 44 LEU MD2 2 57 HIS H . . 5.000 3.886 3.886 3.886 . 0 0 "[ ]" 8
286 2 44 LEU MD2 2 57 HIS HD2 . . 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 8
287 2 44 LEU MD2 2 57 HIS HE1 . . 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 8
288 2 37 ALA HA 2 98 TYR QD . . 5.500 3.563 3.563 3.563 . 0 0 "[ ]" 8
289 2 37 ALA HA 2 98 TYR QE . . 5.000 2.849 2.849 2.849 . 0 0 "[ ]" 8
290 2 37 ALA MB 2 98 TYR QD . . 3.300 3.121 3.121 3.121 . 0 0 "[ ]" 8
291 2 37 ALA MB 2 98 TYR QE . . 2.700 2.718 2.718 2.718 0.018 1 0 "[ ]" 8
292 2 40 LEU QD 2 98 TYR QD . . 5.000 2.321 2.321 2.321 . 0 0 "[ ]" 8
293 2 40 LEU QD 2 98 TYR QE . . 3.300 2.185 2.185 2.185 . 0 0 "[ ]" 8
294 2 40 LEU QD 2 102 TRP HE1 . . 5.500 3.470 3.470 3.470 . 0 0 "[ ]" 8
295 2 40 LEU QD 2 102 TRP HD1 . . 3.300 2.880 2.880 2.880 . 0 0 "[ ]" 8
296 2 40 LEU QD 2 102 TRP HZ2 . . 5.000 3.114 3.114 3.114 . 0 0 "[ ]" 8
297 2 40 LEU QD 2 102 TRP HH2 . . 5.500 3.074 3.074 3.074 . 0 0 "[ ]" 8
298 2 40 LEU QD 2 102 TRP HZ3 . . 3.300 2.991 2.991 2.991 . 0 0 "[ ]" 8
299 2 40 LEU QD 2 102 TRP HE3 . . 3.300 2.573 2.573 2.573 . 0 0 "[ ]" 8
300 2 40 LEU QD 2 99 GLN HA . . 5.000 2.339 2.339 2.339 . 0 0 "[ ]" 8
301 2 40 LEU HG 2 99 GLN HA . . 5.000 4.548 4.548 4.548 . 0 0 "[ ]" 8
302 2 44 LEU MD2 2 102 TRP HD1 . . 5.500 4.642 4.642 4.642 . 0 0 "[ ]" 8
303 2 44 LEU MD2 2 102 TRP HE1 . . 5.500 3.068 3.068 3.068 . 0 0 "[ ]" 8
304 2 44 LEU MD1 2 102 TRP HE1 . . 5.000 3.281 3.281 3.281 . 0 0 "[ ]" 8
305 2 44 LEU MD1 2 102 TRP HH2 . . 5.500 4.257 4.257 4.257 . 0 0 "[ ]" 8
306 2 44 LEU MD2 2 102 TRP HZ2 . . 5.500 4.142 4.142 4.142 . 0 0 "[ ]" 8
307 2 44 LEU MD1 2 102 TRP HZ2 . . 3.300 2.826 2.826 2.826 . 0 0 "[ ]" 8
308 2 44 LEU MD1 2 106 PHE HZ . . 5.000 3.690 3.690 3.690 . 0 0 "[ ]" 8
309 2 44 LEU MD1 2 106 PHE QE . . 3.300 1.802 1.802 1.802 . 0 0 "[ ]" 8
310 2 56 HIS HA 2 109 LEU MD1 . . 5.500 4.633 4.633 4.633 . 0 0 "[ ]" 8
311 2 56 HIS HA 2 109 LEU MD2 . . 3.300 3.031 3.031 3.031 . 0 0 "[ ]" 8
312 2 56 HIS H 2 109 LEU MD1 . . 5.000 4.204 4.204 4.204 . 0 0 "[ ]" 8
313 2 56 HIS H 2 109 LEU MD2 . . 5.000 2.689 2.689 2.689 . 0 0 "[ ]" 8
314 2 26 ILE MD 2 47 LEU MD1 . . 2.900 2.315 2.315 2.315 . 0 0 "[ ]" 8
315 2 26 ILE MD 2 47 LEU MD2 . . 5.500 4.148 4.148 4.148 . 0 0 "[ ]" 8
316 2 45 GLN H 2 53 ALA MB . . 5.500 4.200 4.200 4.200 . 0 0 "[ ]" 8
317 2 36 THR MG 2 87 ASN HA . . 3.300 2.988 2.988 2.988 . 0 0 "[ ]" 8
318 2 36 THR HB 2 87 ASN HA . . 3.300 3.273 3.273 3.273 . 0 0 "[ ]" 8
319 2 36 THR HA 2 87 ASN HA . . 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 8
320 2 36 THR HB 2 87 ASN QB . . 5.500 2.387 2.387 2.387 . 0 0 "[ ]" 8
321 2 36 THR MG 2 87 ASN QB . . 5.500 2.197 2.197 2.197 . 0 0 "[ ]" 8
322 2 37 ALA MB 2 84 VAL H . . 5.500 4.644 4.644 4.644 . 0 0 "[ ]" 8
323 2 37 ALA MB 2 84 VAL HA . . 5.500 4.853 4.853 4.853 . 0 0 "[ ]" 8
324 2 37 ALA MB 2 83 ARG HA . . 3.300 2.246 2.246 2.246 . 0 0 "[ ]" 8
325 2 37 ALA MB 2 83 ARG QB . . 3.300 1.725 1.725 1.725 . 0 0 "[ ]" 8
326 2 37 ALA MB 2 83 ARG QD . . 5.000 3.508 3.508 3.508 . 0 0 "[ ]" 8
327 2 37 ALA MB 2 83 ARG QG . . 5.000 3.462 3.462 3.462 . 0 0 "[ ]" 8
328 2 37 ALA MB 2 86 ALA H . . 5.000 4.289 4.289 4.289 . 0 0 "[ ]" 8
329 2 37 ALA MB 2 86 ALA HA . . 5.500 4.919 4.919 4.919 . 0 0 "[ ]" 8
330 2 37 ALA HA 2 86 ALA MB . . 5.500 4.535 4.535 4.535 . 0 0 "[ ]" 8
331 2 37 ALA MB 2 86 ALA MB . . 2.700 2.400 2.400 2.400 . 0 0 "[ ]" 8
332 2 37 ALA H 2 87 ASN HA . . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 8
333 2 37 ALA MB 2 87 ASN H . . 5.000 3.972 3.972 3.972 . 0 0 "[ ]" 8
334 2 37 ALA MB 2 87 ASN HD22 . . 3.800 2.706 2.706 2.706 . 0 0 "[ ]" 8
335 2 64 ILE MG 2 72 ILE MD . . 5.500 2.879 2.879 2.879 . 0 0 "[ ]" 8
336 2 64 ILE MG 2 82 LEU QD . . 3.300 2.242 2.242 2.242 . 0 0 "[ ]" 8
337 2 64 ILE MD 2 82 LEU QD . . 2.900 1.980 1.980 1.980 . 0 0 "[ ]" 8
338 2 72 ILE MD 2 82 LEU QD . . 2.900 2.650 2.650 2.650 . 0 0 "[ ]" 8
339 2 67 ALA MB 2 70 ARG QB . . 5.000 4.347 4.347 4.347 . 0 0 "[ ]" 8
340 2 67 ALA MB 2 72 ILE H . . 5.500 4.158 4.158 4.158 . 0 0 "[ ]" 8
341 2 67 ALA MB 2 72 ILE MD . . 3.300 1.972 1.972 1.972 . 0 0 "[ ]" 8
342 2 67 ALA MB 2 72 ILE HA . . 5.500 3.701 3.701 3.701 . 0 0 "[ ]" 8
343 2 67 ALA MB 2 72 ILE HG12 . . 5.000 1.836 1.836 1.836 . 0 0 "[ ]" 8
344 2 67 ALA HA 2 72 ILE MD . . 5.500 4.273 4.273 4.273 . 0 0 "[ ]" 8
345 2 67 ALA MB 2 72 ILE MG . . 5.000 3.269 3.269 3.269 . 0 0 "[ ]" 8
346 2 67 ALA MB 2 97 GLU QG . . 5.500 3.734 3.734 3.734 . 0 0 "[ ]" 8
347 2 68 GLU HA 2 72 ILE MD . . 3.300 2.868 2.868 2.868 . 0 0 "[ ]" 8
348 2 68 GLU HB2 2 72 ILE MD . . 5.500 3.957 3.957 3.957 . 0 0 "[ ]" 8
349 2 68 GLU HG2 2 72 ILE MD . . 5.000 2.388 2.388 2.388 . 0 0 "[ ]" 8
350 2 68 GLU HG3 2 72 ILE MD . . 5.500 1.992 1.992 1.992 . 0 0 "[ ]" 8
351 2 68 GLU H 2 72 ILE MD . . 3.300 2.862 2.862 2.862 . 0 0 "[ ]" 8
352 2 68 GLU HA 2 72 ILE HG12 . . 5.500 3.709 3.709 3.709 . 0 0 "[ ]" 8
353 2 68 GLU HA 2 75 TYR QE . . 5.000 5.189 5.189 5.189 0.189 1 0 "[ ]" 8
354 2 68 GLU HB3 2 75 TYR QE . . 5.500 4.696 4.696 4.696 . 0 0 "[ ]" 8
355 2 68 GLU HG2 2 75 TYR QE . . 5.500 3.131 3.131 3.131 . 0 0 "[ ]" 8
356 2 68 GLU HG3 2 75 TYR QE . . 5.000 4.174 4.174 4.174 . 0 0 "[ ]" 8
357 2 69 THR MG 2 71 GLY H . . 5.000 4.418 4.418 4.418 . 0 0 "[ ]" 8
358 2 72 ILE MG 2 73 THR HA . . 5.000 4.085 4.085 4.085 . 0 0 "[ ]" 8
359 2 72 ILE MG 2 73 THR HB . . 5.000 4.000 4.000 4.000 . 0 0 "[ ]" 8
360 2 72 ILE MG 2 73 THR H . . 2.700 1.915 1.915 1.915 . 0 0 "[ ]" 8
361 2 72 ILE MG 2 73 THR MG . . 3.300 1.918 1.918 1.918 . 0 0 "[ ]" 8
362 2 72 ILE MG 2 97 GLU QB . . 5.500 4.067 4.067 4.067 . 0 0 "[ ]" 8
363 2 72 ILE MG 2 97 GLU HG2 . . 5.000 3.834 3.834 3.834 . 0 0 "[ ]" 8
364 2 72 ILE MG 2 97 GLU HG3 . . 5.500 4.905 4.905 4.905 . 0 0 "[ ]" 8
365 2 72 ILE HB 2 75 TYR QD . . 5.500 3.579 3.579 3.579 . 0 0 "[ ]" 8
366 2 72 ILE MD 2 75 TYR QD . . 3.300 2.932 2.932 2.932 . 0 0 "[ ]" 8
367 2 72 ILE MG 2 75 TYR QD . . 3.300 3.567 3.567 3.567 0.267 1 0 "[ ]" 8
368 2 72 ILE MD 2 75 TYR HA . . 5.500 4.250 4.250 4.250 . 0 0 "[ ]" 8
369 2 72 ILE MG 2 75 TYR HA . . 5.500 3.457 3.457 3.457 . 0 0 "[ ]" 8
370 2 72 ILE MD 2 75 TYR HB2 . . 5.500 2.184 2.184 2.184 . 0 0 "[ ]" 8
371 2 72 ILE MG 2 75 TYR HB2 . . 5.000 1.986 1.986 1.986 . 0 0 "[ ]" 8
372 2 72 ILE MD 2 75 TYR HB3 . . 5.000 3.093 3.093 3.093 . 0 0 "[ ]" 8
373 2 72 ILE MG 2 75 TYR HB3 . . 5.500 3.144 3.144 3.144 . 0 0 "[ ]" 8
374 2 72 ILE MD 2 75 TYR QE . . 5.000 3.768 3.768 3.768 . 0 0 "[ ]" 8
375 2 56 HIS HE1 2 102 TRP HD1 . . 3.300 2.540 2.540 2.540 . 0 0 "[ ]" 8
376 2 56 HIS HE1 2 102 TRP QB . . 5.500 3.865 3.865 3.865 . 0 0 "[ ]" 8
377 2 56 HIS HA 2 105 ALA MB . . 3.300 2.556 2.556 2.556 . 0 0 "[ ]" 8
378 2 59 GLN HG2 2 105 ALA HA . . 5.000 3.748 3.748 3.748 . 0 0 "[ ]" 8
379 2 59 GLN HG3 2 105 ALA HA . . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 8
380 2 59 GLN HG2 2 105 ALA MB . . 5.000 4.088 4.088 4.088 . 0 0 "[ ]" 8
381 2 59 GLN QB 2 105 ALA MB . . 5.000 2.096 2.096 2.096 . 0 0 "[ ]" 8
382 2 59 GLN HE21 2 105 ALA MB . . 5.500 4.394 4.394 4.394 . 0 0 "[ ]" 8
383 2 59 GLN HE22 2 105 ALA MB . . 5.500 4.808 4.808 4.808 . 0 0 "[ ]" 8
384 2 56 HIS HE1 2 106 PHE QD . . 3.300 3.892 3.892 3.892 0.592 1 1 [+] 8
385 2 56 HIS HE1 2 106 PHE QE . . 5.000 5.367 5.367 5.367 0.367 1 0 "[ ]" 8
386 2 59 GLN HA 2 108 ALA MB . . 5.500 4.984 4.984 4.984 . 0 0 "[ ]" 8
387 2 59 GLN HG2 2 108 ALA MB . . 5.000 2.691 2.691 2.691 . 0 0 "[ ]" 8
388 2 59 GLN HG3 2 108 ALA MB . . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 8
389 2 59 GLN HE21 2 108 ALA MB . . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 8
390 2 59 GLN HE22 2 108 ALA MB . . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 8
391 2 60 LEU MD2 2 101 LEU HG . . 5.500 2.005 2.005 2.005 . 0 0 "[ ]" 8
392 2 60 LEU MD2 2 101 LEU MD2 . . 3.300 2.302 2.302 2.302 . 0 0 "[ ]" 8
393 2 60 LEU MD1 2 101 LEU QB . . 5.500 4.081 4.081 4.081 . 0 0 "[ ]" 8
394 2 60 LEU MD1 2 101 LEU MD2 . . 3.300 1.755 1.755 1.755 . 0 0 "[ ]" 8
395 2 60 LEU MD1 2 102 TRP HA . . 5.000 3.551 3.551 3.551 . 0 0 "[ ]" 8
396 2 60 LEU MD1 2 102 TRP HD1 . . 5.500 3.555 3.555 3.555 . 0 0 "[ ]" 8
397 2 60 LEU HG 2 102 TRP HA . . 5.000 3.654 3.654 3.654 . 0 0 "[ ]" 8
398 2 60 LEU MD2 2 102 TRP HA . . 5.500 1.897 1.897 1.897 . 0 0 "[ ]" 8
399 2 60 LEU HG 2 102 TRP HD1 . . 3.300 3.190 3.190 3.190 . 0 0 "[ ]" 8
400 2 60 LEU MD2 2 104 ALA H . . 5.500 4.277 4.277 4.277 . 0 0 "[ ]" 8
401 2 60 LEU MD2 2 104 ALA MB . . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 8
402 2 60 LEU HA 2 105 ALA MB . . 3.800 2.900 2.900 2.900 . 0 0 "[ ]" 8
403 2 60 LEU H 2 105 ALA MB . . 5.000 2.766 2.766 2.766 . 0 0 "[ ]" 8
404 2 60 LEU MD2 2 105 ALA H . . 5.000 2.834 2.834 2.834 . 0 0 "[ ]" 8
405 2 60 LEU MD2 2 105 ALA HA . . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 8
406 2 60 LEU HG 2 105 ALA MB . . 3.800 3.582 3.582 3.582 . 0 0 "[ ]" 8
407 2 60 LEU MD2 2 105 ALA MB . . 3.300 1.660 1.660 1.660 . 0 0 "[ ]" 8
408 2 60 LEU MD1 2 105 ALA MB . . 5.500 3.892 3.892 3.892 . 0 0 "[ ]" 8
409 2 64 ILE MD 2 98 TYR QD . . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 8
410 2 64 ILE MD 2 98 TYR QE . . 3.300 3.835 3.835 3.835 0.535 1 1 [+] 8
411 2 63 LEU MD2 2 101 LEU MD1 . . 3.800 2.128 2.128 2.128 . 0 0 "[ ]" 8
412 2 63 LEU MD2 2 101 LEU MD2 . . 3.800 3.203 3.203 3.203 . 0 0 "[ ]" 8
413 2 63 LEU MD2 2 101 LEU HG . . 3.300 1.797 1.797 1.797 . 0 0 "[ ]" 8
414 2 60 LEU MD1 2 63 LEU MD2 . . 5.500 3.081 3.081 3.081 . 0 0 "[ ]" 8
415 2 60 LEU MD2 2 63 LEU MD2 . . 2.700 2.217 2.217 2.217 . 0 0 "[ ]" 8
416 2 60 LEU MD2 2 63 LEU H . . 5.500 4.707 4.707 4.707 . 0 0 "[ ]" 8
417 2 60 LEU HA 2 63 LEU MD2 . . 5.000 2.575 2.575 2.575 . 0 0 "[ ]" 8
418 2 64 ILE HA 2 101 LEU MD1 . . 3.300 2.928 2.928 2.928 . 0 0 "[ ]" 8
419 2 64 ILE HA 2 101 LEU MD2 . . 5.500 4.890 4.890 4.890 . 0 0 "[ ]" 8
420 2 64 ILE MD 2 101 LEU MD1 . . 2.900 2.299 2.299 2.299 . 0 0 "[ ]" 8
421 2 64 ILE MD 2 101 LEU MD2 . . 3.800 2.536 2.536 2.536 . 0 0 "[ ]" 8
422 2 67 ALA MB 2 94 LEU QD . . 5.500 3.382 3.382 3.382 . 0 0 "[ ]" 8
423 2 67 ALA MB 2 94 LEU HG . . 5.500 4.822 4.822 4.822 . 0 0 "[ ]" 8
424 2 72 ILE MD 2 94 LEU QD . . 3.300 1.916 1.916 1.916 . 0 0 "[ ]" 8
425 2 72 ILE MG 2 94 LEU QD . . 3.300 1.669 1.669 1.669 . 0 0 "[ ]" 8
426 2 75 TYR HB2 2 94 LEU QD . . 5.000 1.870 1.870 1.870 . 0 0 "[ ]" 8
427 2 75 TYR QD 2 94 LEU QD . . 3.300 1.854 1.854 1.854 . 0 0 "[ ]" 8
428 2 75 TYR QE 2 94 LEU QD . . 5.000 3.476 3.476 3.476 . 0 0 "[ ]" 8
429 2 82 LEU QD 2 98 TYR QD . . 3.300 2.852 2.852 2.852 . 0 0 "[ ]" 8
430 2 82 LEU QD 2 98 TYR QE . . 5.000 2.133 2.133 2.133 . 0 0 "[ ]" 8
431 2 83 ARG HA 2 98 TYR QE . . 5.000 2.674 2.674 2.674 . 0 0 "[ ]" 8
432 2 83 ARG QB 2 98 TYR QE . . 5.000 2.852 2.852 2.852 . 0 0 "[ ]" 8
433 2 86 ALA MB 2 95 ARG HA . . 3.300 2.850 2.850 2.850 . 0 0 "[ ]" 8
434 2 86 ALA MB 2 98 TYR QD . . 3.300 2.300 2.300 2.300 . 0 0 "[ ]" 8
435 2 86 ALA MB 2 98 TYR QE . . 5.000 3.314 3.314 3.314 . 0 0 "[ ]" 8
436 2 60 LEU MD1 2 98 TYR QE . . 5.500 3.646 3.646 3.646 . 0 0 "[ ]" 8
437 2 60 LEU MD2 2 98 TYR QE . . 5.500 4.720 4.720 4.720 . 0 0 "[ ]" 8
438 2 52 VAL QG 2 109 LEU MD1 . . 3.800 1.714 1.714 1.714 . 0 0 "[ ]" 8
439 2 52 VAL QG 2 109 LEU MD2 . . 3.800 2.082 2.082 2.082 . 0 0 "[ ]" 8
440 2 52 VAL QG 2 113 ALA MB . . 5.000 5.192 5.192 5.192 0.192 1 0 "[ ]" 8
441 2 59 GLN HE21 2 109 LEU MD2 . . 5.500 4.068 4.068 4.068 . 0 0 "[ ]" 8
442 2 55 LEU MD1 2 109 LEU HA . . 5.500 4.352 4.352 4.352 . 0 0 "[ ]" 8
443 2 55 LEU MD1 2 110 PRO QG . . 5.000 3.157 3.157 3.157 . 0 0 "[ ]" 8
444 2 55 LEU MD1 2 110 PRO HD2 . . 5.500 3.366 3.366 3.366 . 0 0 "[ ]" 8
445 2 55 LEU MD1 2 110 PRO HD3 . . 5.000 3.216 3.216 3.216 . 0 0 "[ ]" 8
446 2 109 LEU H 2 110 PRO HD2 . . 5.000 4.949 4.949 4.949 . 0 0 "[ ]" 8
447 2 109 LEU H 2 110 PRO HD3 . . 5.000 4.790 4.790 4.790 . 0 0 "[ ]" 8
448 2 109 LEU HA 2 110 PRO HD2 . . 3.300 2.770 2.770 2.770 . 0 0 "[ ]" 8
449 2 109 LEU HA 2 110 PRO HD3 . . 3.300 2.024 2.024 2.024 . 0 0 "[ ]" 8
450 2 109 LEU HG 2 110 PRO HD2 . . 5.500 4.716 4.716 4.716 . 0 0 "[ ]" 8
451 2 109 LEU HG 2 110 PRO HD3 . . 5.500 4.772 4.772 4.772 . 0 0 "[ ]" 8
452 2 109 LEU MD1 2 110 PRO HD2 . . 5.500 4.046 4.046 4.046 . 0 0 "[ ]" 8
453 2 109 LEU MD1 2 110 PRO HD3 . . 5.500 4.829 4.829 4.829 . 0 0 "[ ]" 8
454 2 109 LEU MD2 2 110 PRO HD2 . . 3.300 2.906 2.906 2.906 . 0 0 "[ ]" 8
455 2 109 LEU MD2 2 110 PRO HD3 . . 3.800 3.023 3.023 3.023 . 0 0 "[ ]" 8
456 2 109 LEU MD2 2 110 PRO QG . . 5.000 4.212 4.212 4.212 . 0 0 "[ ]" 8
457 2 109 LEU HG 2 112 SER QB . . 5.500 3.425 3.425 3.425 . 0 0 "[ ]" 8
458 2 109 LEU HB2 2 112 SER H . . 5.000 2.540 2.540 2.540 . 0 0 "[ ]" 8
459 2 109 LEU H 2 112 SER QB . . 5.000 3.486 3.486 3.486 . 0 0 "[ ]" 8
460 2 109 LEU MD1 2 112 SER QB . . 5.500 1.922 1.922 1.922 . 0 0 "[ ]" 8
461 2 109 LEU MD2 2 112 SER QB . . 5.000 4.132 4.132 4.132 . 0 0 "[ ]" 8
462 2 109 LEU MD1 2 113 ALA MB . . 5.500 5.131 5.131 5.131 . 0 0 "[ ]" 8
463 2 110 PRO HA 2 111 GLY H . . 3.300 2.640 2.640 2.640 . 0 0 "[ ]" 8
464 2 110 PRO HA 2 112 SER H . . 5.000 4.906 4.906 4.906 . 0 0 "[ ]" 8
465 2 110 PRO HB2 2 111 GLY H . . 5.000 4.454 4.454 4.454 . 0 0 "[ ]" 8
466 2 110 PRO HB3 2 111 GLY H . . 5.000 4.724 4.724 4.724 . 0 0 "[ ]" 8
467 2 110 PRO QG 2 111 GLY H . . 5.000 4.720 4.720 4.720 . 0 0 "[ ]" 8
468 2 111 GLY H 2 111 GLY QA . . 2.700 2.250 2.250 2.250 . 0 0 "[ ]" 8
469 2 111 GLY H 2 112 SER H . . 3.800 2.376 2.376 2.376 . 0 0 "[ ]" 8
470 2 111 GLY QA 2 112 SER H . . 3.300 2.630 2.630 2.630 . 0 0 "[ ]" 8
471 2 112 SER HA 2 113 ALA H . . 2.900 2.359 2.359 2.359 . 0 0 "[ ]" 8
472 2 112 SER H 2 113 ALA H . . 3.300 4.665 4.665 4.665 1.365 1 1 [+] 8
473 2 112 SER QB 2 113 ALA H . . 3.300 3.561 3.561 3.561 0.261 1 0 "[ ]" 8
474 2 112 SER HA 2 113 ALA MB . . 5.000 4.104 4.104 4.104 . 0 0 "[ ]" 8
475 2 112 SER QB 2 113 ALA MB . . 5.500 3.528 3.528 3.528 . 0 0 "[ ]" 8
476 2 112 SER HA 2 114 LYS H . . 5.000 5.548 5.548 5.548 0.548 1 1 [+] 8
477 2 112 SER QB 2 114 LYS H . . 5.000 6.563 6.563 6.563 1.563 1 1 [+] 8
478 2 112 SER H 2 115 ASP H . . 5.000 10.432 10.432 10.432 5.432 1 1 [+] 8
479 2 113 ALA H 2 113 ALA HA . . 2.700 2.231 2.231 2.231 . 0 0 "[ ]" 8
480 2 113 ALA H 2 114 LYS H . . 5.000 3.558 3.558 3.558 . 0 0 "[ ]" 8
481 2 113 ALA HA 2 114 LYS H . . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 8
482 2 113 ALA MB 2 114 LYS HA . . 5.000 4.049 4.049 4.049 . 0 0 "[ ]" 8
483 2 113 ALA HA 2 114 LYS QE . . 5.500 6.549 6.549 6.549 1.049 1 1 [+] 8
484 2 113 ALA MB 2 114 LYS QE . . 5.500 5.664 5.664 5.664 0.164 1 0 "[ ]" 8
485 2 113 ALA MB 2 115 ASP H . . 5.500 5.796 5.796 5.796 0.296 1 0 "[ ]" 8
486 2 114 LYS H 2 115 ASP H . . 3.300 4.217 4.217 4.217 0.917 1 1 [+] 8
487 2 114 LYS HA 2 115 ASP H . . 2.700 2.283 2.283 2.283 . 0 0 "[ ]" 8
488 2 114 LYS QB 2 115 ASP H . . 2.700 3.624 3.624 3.624 0.924 1 1 [+] 8
489 2 114 LYS QD 2 115 ASP QB . . 5.500 5.960 5.960 5.960 0.460 1 0 "[ ]" 8
490 2 116 PRO O 2 119 ALA H . . 2.400 2.340 2.340 2.340 . 0 0 "[ ]" 8
491 2 116 PRO O 2 119 ALA N . . 3.200 3.225 3.225 3.225 0.025 1 0 "[ ]" 8
492 2 117 SER O 2 120 SER H . . 2.400 2.194 2.194 2.194 . 0 0 "[ ]" 8
493 2 117 SER O 2 120 SER N . . 3.200 3.158 3.158 3.158 . 0 0 "[ ]" 8
494 2 118 TRP O 2 121 ILE H . . 2.400 2.034 2.034 2.034 . 0 0 "[ ]" 8
495 2 118 TRP O 2 121 ILE N . . 3.200 3.002 3.002 3.002 . 0 0 "[ ]" 8
496 2 115 ASP HA 2 116 PRO HD2 . . 3.300 2.301 2.301 2.301 . 0 0 "[ ]" 8
497 2 115 ASP HA 2 116 PRO HD3 . . 3.300 2.039 2.039 2.039 . 0 0 "[ ]" 8
498 2 115 ASP HA 2 116 PRO HG2 . . 5.500 4.416 4.416 4.416 . 0 0 "[ ]" 8
499 2 115 ASP HA 2 116 PRO HG3 . . 5.500 4.281 4.281 4.281 . 0 0 "[ ]" 8
500 2 115 ASP QB 2 116 PRO HD2 . . 5.000 3.721 3.721 3.721 . 0 0 "[ ]" 8
501 2 115 ASP QB 2 116 PRO HD3 . . 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 8
502 2 115 ASP QB 2 117 SER H . . 5.000 5.587 5.587 5.587 0.587 1 1 [+] 8
503 2 116 PRO HA 2 117 SER H . . 5.000 2.270 2.270 2.270 . 0 0 "[ ]" 8
504 2 116 PRO HA 2 118 TRP H . . 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 8
505 2 116 PRO HA 2 118 TRP HE1 . . 5.000 4.385 4.385 4.385 . 0 0 "[ ]" 8
506 2 116 PRO HA 2 119 ALA H . . 5.000 4.320 4.320 4.320 . 0 0 "[ ]" 8
507 2 117 SER HA 2 121 ILE MD . . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 8
508 2 117 SER QB 2 121 ILE MD . . 5.500 2.575 2.575 2.575 . 0 0 "[ ]" 8
509 2 117 SER H 2 118 TRP H . . 3.300 2.423 2.423 2.423 . 0 0 "[ ]" 8
510 2 117 SER HA 2 118 TRP H . . 3.800 3.545 3.545 3.545 . 0 0 "[ ]" 8
511 2 117 SER QB 2 118 TRP H . . 3.300 2.978 2.978 2.978 . 0 0 "[ ]" 8
512 2 117 SER HA 2 119 ALA H . . 5.000 3.483 3.483 3.483 . 0 0 "[ ]" 8
513 2 117 SER HA 2 120 SER H . . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 8
514 2 117 SER HA 2 120 SER QB . . 5.000 4.442 4.442 4.442 . 0 0 "[ ]" 8
515 2 118 TRP HA 2 119 ALA H . . 3.800 3.425 3.425 3.425 . 0 0 "[ ]" 8
516 2 118 TRP H 2 118 TRP HE3 . . 5.000 4.234 4.234 4.234 . 0 0 "[ ]" 8
517 2 118 TRP H 2 119 ALA H . . 5.000 2.466 2.466 2.466 . 0 0 "[ ]" 8
518 2 118 TRP HA 2 120 SER H . . 5.000 3.195 3.195 3.195 . 0 0 "[ ]" 8
519 2 118 TRP H 2 120 SER H . . 5.000 4.179 4.179 4.179 . 0 0 "[ ]" 8
520 2 118 TRP H 2 121 ILE MD . . 5.000 3.464 3.464 3.464 . 0 0 "[ ]" 8
521 2 118 TRP HA 2 121 ILE MD . . 5.000 1.898 1.898 1.898 . 0 0 "[ ]" 8
522 2 118 TRP HA 2 121 ILE H . . 5.000 3.184 3.184 3.184 . 0 0 "[ ]" 8
523 2 118 TRP H 2 121 ILE H . . 5.500 5.338 5.338 5.338 . 0 0 "[ ]" 8
524 2 118 TRP HE1 2 140 LEU HA . . 5.500 3.404 3.404 3.404 . 0 0 "[ ]" 8
525 2 118 TRP HE1 2 140 LEU MD2 . . 5.500 2.910 2.910 2.910 . 0 0 "[ ]" 8
526 2 118 TRP HD1 2 140 LEU MD2 . . 5.500 2.806 2.806 2.806 . 0 0 "[ ]" 8
527 2 118 TRP HH2 2 140 LEU MD2 . . 5.500 4.902 4.902 4.902 . 0 0 "[ ]" 8
528 2 118 TRP HZ2 2 140 LEU MD2 . . 5.500 3.979 3.979 3.979 . 0 0 "[ ]" 8
529 2 118 TRP HZ3 2 140 LEU MD2 . . 5.500 4.850 4.850 4.850 . 0 0 "[ ]" 8
530 2 119 ALA HA 2 120 SER H . . 5.000 3.408 3.408 3.408 . 0 0 "[ ]" 8
531 2 119 ALA H 2 120 SER H . . 3.300 2.603 2.603 2.603 . 0 0 "[ ]" 8
532 2 119 ALA H 2 121 ILE H . . 5.500 4.223 4.223 4.223 . 0 0 "[ ]" 8
533 2 119 ALA MB 2 120 SER H . . 3.800 3.240 3.240 3.240 . 0 0 "[ ]" 8
534 2 119 ALA HA 2 121 ILE H . . 5.500 3.907 3.907 3.907 . 0 0 "[ ]" 8
535 2 120 SER H 2 120 SER HA . . 2.700 2.911 2.911 2.911 0.211 1 0 "[ ]" 8
536 2 120 SER HA 2 121 ILE H . . 3.300 3.015 3.015 3.015 . 0 0 "[ ]" 8
537 2 120 SER H 2 121 ILE HG12 . . 5.500 4.833 4.833 4.833 . 0 0 "[ ]" 8
538 2 120 SER H 2 121 ILE HG13 . . 5.500 3.131 3.131 3.131 . 0 0 "[ ]" 8
539 2 120 SER H 2 121 ILE H . . 2.900 2.305 2.305 2.305 . 0 0 "[ ]" 8
540 2 120 SER H 2 121 ILE MD . . 5.000 3.950 3.950 3.950 . 0 0 "[ ]" 8
541 2 120 SER H 2 121 ILE MG . . 5.500 5.078 5.078 5.078 . 0 0 "[ ]" 8
542 2 120 SER QB 2 121 ILE H . . 5.000 4.081 4.081 4.081 . 0 0 "[ ]" 8
543 2 120 SER HA 2 122 LEU MD1 . . 3.800 2.864 2.864 2.864 . 0 0 "[ ]" 8
544 2 120 SER HA 2 122 LEU MD2 . . 5.500 4.114 4.114 4.114 . 0 0 "[ ]" 8
545 2 120 SER HA 2 122 LEU HG . . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 8
546 2 121 ILE H 2 122 LEU MD2 . . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 8
547 2 121 ILE H 2 122 LEU H . . 5.000 4.287 4.287 4.287 . 0 0 "[ ]" 8
548 2 121 ILE HA 2 122 LEU H . . 2.900 2.177 2.177 2.177 . 0 0 "[ ]" 8
549 2 121 ILE HG13 2 122 LEU H . . 5.000 4.891 4.891 4.891 . 0 0 "[ ]" 8
550 2 121 ILE MG 2 122 LEU H . . 3.300 2.965 2.965 2.965 . 0 0 "[ ]" 8
551 2 122 LEU HA 2 123 GLN H . . 2.900 2.436 2.436 2.436 . 0 0 "[ ]" 8
552 2 122 LEU H 2 123 GLN H . . 5.500 4.405 4.405 4.405 . 0 0 "[ ]" 8
553 2 122 LEU HG 2 123 GLN H . . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 8
554 2 122 LEU QB 2 123 GLN H . . 5.000 2.627 2.627 2.627 . 0 0 "[ ]" 8
555 2 123 GLN H 2 162 ALA HA . . 5.000 2.720 2.720 2.720 . 0 0 "[ ]" 8
556 2 123 GLN H 2 163 ASN H . . 5.500 3.956 3.956 3.956 . 0 0 "[ ]" 8
557 2 123 GLN QB 2 163 ASN H . . 3.300 2.712 2.712 2.712 . 0 0 "[ ]" 8
558 2 129 TYR QD 2 163 ASN H . . 5.500 5.238 5.238 5.238 . 0 0 "[ ]" 8
559 2 123 GLN HA 2 124 GLY H . . 2.900 2.203 2.203 2.203 . 0 0 "[ ]" 8
560 2 123 GLN H 2 124 GLY H . . 5.000 4.410 4.410 4.410 . 0 0 "[ ]" 8
561 2 123 GLN HA 2 132 PHE QB . . 5.000 3.477 3.477 3.477 . 0 0 "[ ]" 8
562 2 123 GLN HA 2 132 PHE QR . . 5.000 3.278 3.278 3.278 . 0 0 "[ ]" 8
563 2 123 GLN H 2 132 PHE QR . . 5.000 3.323 3.323 3.323 . 0 0 "[ ]" 8
564 2 123 GLN QE 2 125 LEU MD2 . . 5.500 4.235 4.235 4.235 . 0 0 "[ ]" 8
565 2 123 GLN QE 2 129 TYR HB2 . . 5.000 2.741 2.741 2.741 . 0 0 "[ ]" 8
566 2 123 GLN QE 2 129 TYR QD . . 3.300 3.904 3.904 3.904 0.604 1 1 [+] 8
567 2 123 GLN QE 2 129 TYR HA . . 5.500 3.957 3.957 3.957 . 0 0 "[ ]" 8
568 2 123 GLN HA 2 129 TYR HA . . 5.500 4.637 4.637 4.637 . 0 0 "[ ]" 8
569 2 123 GLN QE 2 129 TYR H . . 5.500 3.712 3.712 3.712 . 0 0 "[ ]" 8
570 2 123 GLN QE 2 190 TRP HH2 . . 3.300 2.841 2.841 2.841 . 0 0 "[ ]" 8
571 2 123 GLN QE 2 190 TRP HE3 . . 5.000 4.313 4.313 4.313 . 0 0 "[ ]" 8
572 2 124 GLY HA3 2 125 LEU H . . 3.300 2.766 2.766 2.766 . 0 0 "[ ]" 8
573 2 124 GLY HA2 2 125 LEU H . . 3.300 2.482 2.482 2.482 . 0 0 "[ ]" 8
574 2 124 GLY H 2 125 LEU H . . 5.000 4.623 4.623 4.623 . 0 0 "[ ]" 8
575 2 124 GLY H 2 126 GLU H . . 5.500 5.026 5.026 5.026 . 0 0 "[ ]" 8
576 2 124 GLY H 2 127 GLU H . . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 8
577 2 124 GLY HA3 2 126 GLU H . . 3.800 3.331 3.331 3.331 . 0 0 "[ ]" 8
578 2 124 GLY HA2 2 126 GLU H . . 5.500 4.262 4.262 4.262 . 0 0 "[ ]" 8
579 2 124 GLY HA3 2 127 GLU H . . 3.800 3.853 3.853 3.853 0.053 1 0 "[ ]" 8
580 2 124 GLY HA2 2 127 GLU H . . 5.000 4.841 4.841 4.841 . 0 0 "[ ]" 8
581 2 125 LEU HA 2 126 GLU H . . 3.800 3.573 3.573 3.573 . 0 0 "[ ]" 8
582 2 125 LEU H 2 126 GLU H . . 2.900 2.606 2.606 2.606 . 0 0 "[ ]" 8
583 2 125 LEU H 2 126 GLU QG . . 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 8
584 2 125 LEU H 2 127 GLU H . . 5.000 4.338 4.338 4.338 . 0 0 "[ ]" 8
585 2 125 LEU HA 2 126 GLU QG . . 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 8
586 2 125 LEU MD1 2 126 GLU H . . 5.000 3.610 3.610 3.610 . 0 0 "[ ]" 8
587 2 125 LEU MD2 2 126 GLU H . . 5.500 4.544 4.544 4.544 . 0 0 "[ ]" 8
588 2 125 LEU QB 2 126 GLU H . . 3.300 2.804 2.804 2.804 . 0 0 "[ ]" 8
589 2 125 LEU HG 2 126 GLU QG . . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 8
590 2 125 LEU QB 2 126 GLU QG . . 5.000 2.827 2.827 2.827 . 0 0 "[ ]" 8
591 2 125 LEU MD1 2 126 GLU QG . . 5.000 2.191 2.191 2.191 . 0 0 "[ ]" 8
592 2 125 LEU MD2 2 126 GLU QG . . 5.000 4.294 4.294 4.294 . 0 0 "[ ]" 8
593 2 125 LEU HA 2 127 GLU H . . 5.500 3.947 3.947 3.947 . 0 0 "[ ]" 8
594 2 126 GLU H 2 127 GLU H . . 2.900 2.908 2.908 2.908 0.008 1 0 "[ ]" 8
595 2 126 GLU HA 2 127 GLU H . . 3.300 2.829 2.829 2.829 . 0 0 "[ ]" 8
596 2 126 GLU HB2 2 127 GLU H . . 5.000 4.328 4.328 4.328 . 0 0 "[ ]" 8
597 2 126 GLU HB3 2 127 GLU H . . 5.000 4.543 4.543 4.543 . 0 0 "[ ]" 8
598 2 126 GLU QG 2 127 GLU H . . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 8
599 2 126 GLU HA 2 190 TRP HZ2 . . 5.500 5.156 5.156 5.156 . 0 0 "[ ]" 8
600 2 126 GLU HA 2 190 TRP HH2 . . 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 8
601 2 128 PRO HA 2 129 TYR H . . 2.900 2.149 2.149 2.149 . 0 0 "[ ]" 8
602 2 128 PRO HA 2 130 HIS H . . 5.500 4.149 4.149 4.149 . 0 0 "[ ]" 8
603 2 128 PRO HA 2 131 ALA MB . . 5.500 4.296 4.296 4.296 . 0 0 "[ ]" 8
604 2 128 PRO QB 2 131 ALA MB . . 5.000 1.966 1.966 1.966 . 0 0 "[ ]" 8
605 2 128 PRO QB 2 131 ALA H . . 3.300 2.521 2.521 2.521 . 0 0 "[ ]" 8
606 2 128 PRO QB 2 132 PHE H . . 5.000 3.290 3.290 3.290 . 0 0 "[ ]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 341
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 2.765
_Distance_constraint_stats_list.Viol_max 0.744
_Distance_constraint_stats_list.Viol_rms 0.0523
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.1202
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 50 SER 0.000 0.000 . 0 "[ ]"
2 51 LEU 0.000 0.000 . 0 "[ ]"
2 52 VAL 0.004 0.004 1 0 "[ ]"
2 53 ALA 0.004 0.004 1 0 "[ ]"
2 54 SER 0.000 0.000 . 0 "[ ]"
2 55 LEU 0.000 0.000 . 0 "[ ]"
2 56 HIS 0.002 0.002 1 0 "[ ]"
2 57 HIS 0.000 0.000 . 0 "[ ]"
2 58 GLN 0.000 0.000 . 0 "[ ]"
2 59 GLN 0.000 0.000 . 0 "[ ]"
2 60 LEU 0.002 0.002 1 0 "[ ]"
2 61 ASP 0.002 0.002 1 0 "[ ]"
2 62 SER 0.002 0.002 1 0 "[ ]"
2 63 LEU 0.020 0.020 1 0 "[ ]"
2 64 ILE 0.020 0.020 1 0 "[ ]"
2 65 SER 0.000 0.000 . 0 "[ ]"
2 66 GLU 0.000 0.000 . 0 "[ ]"
2 67 ALA 0.000 0.000 . 0 "[ ]"
2 68 GLU 0.000 0.000 . 0 "[ ]"
2 69 THR 0.125 0.125 1 0 "[ ]"
2 70 ARG 0.314 0.179 1 0 "[ ]"
2 71 GLY 0.343 0.179 1 0 "[ ]"
2 72 ILE 0.000 0.000 . 0 "[ ]"
2 73 THR 0.014 0.014 1 0 "[ ]"
2 74 GLY 0.000 0.000 . 0 "[ ]"
2 75 TYR 1.363 0.744 1 1 [+]
2 76 ASN 0.269 0.238 1 0 "[ ]"
2 77 PRO 0.009 0.009 1 0 "[ ]"
2 78 LEU 0.302 0.238 1 0 "[ ]"
2 79 ALA 0.039 0.030 1 0 "[ ]"
2 80 GLY 0.229 0.165 1 0 "[ ]"
2 81 PRO 0.165 0.165 1 0 "[ ]"
2 82 LEU 0.000 0.000 . 0 "[ ]"
2 83 ARG 0.000 0.000 . 0 "[ ]"
2 84 VAL 0.021 0.021 1 0 "[ ]"
2 85 GLN 0.627 0.304 1 0 "[ ]"
2 86 ALA 0.000 0.000 . 0 "[ ]"
2 87 ASN 0.000 0.000 . 0 "[ ]"
2 88 ASN 0.184 0.176 1 0 "[ ]"
2 89 PRO 0.000 0.000 . 0 "[ ]"
2 90 GLN 0.073 0.069 1 0 "[ ]"
2 91 GLN 0.249 0.176 1 0 "[ ]"
2 92 GLN 0.000 0.000 . 0 "[ ]"
2 93 GLY 0.000 0.000 . 0 "[ ]"
2 94 LEU 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 50 SER HA 2 51 LEU H . . 5.000 3.586 3.586 3.586 . 0 0 "[ ]" 9
2 2 50 SER H 2 52 VAL H . . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 9
3 2 50 SER HA 2 53 ALA H . . 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 9
4 2 50 SER HA 2 53 ALA MB . . 3.300 2.459 2.459 2.459 . 0 0 "[ ]" 9
5 2 50 SER HA 2 54 SER H . . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 9
6 2 51 LEU HA 2 51 LEU MD1 . . 3.300 1.990 1.990 1.990 . 0 0 "[ ]" 9
7 2 51 LEU HA 2 52 VAL H . . 5.000 3.638 3.638 3.638 . 0 0 "[ ]" 9
8 2 51 LEU H 2 52 VAL H . . 3.300 2.954 2.954 2.954 . 0 0 "[ ]" 9
9 2 51 LEU H 2 54 SER H . . 5.000 4.562 4.562 4.562 . 0 0 "[ ]" 9
10 2 51 LEU HA 2 54 SER H . . 5.000 3.414 3.414 3.414 . 0 0 "[ ]" 9
11 2 51 LEU HA 2 54 SER QB . . 3.800 2.902 2.902 2.902 . 0 0 "[ ]" 9
12 2 51 LEU HA 2 55 LEU H . . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 9
13 2 51 LEU HG 2 55 LEU HG . . 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 9
14 2 51 LEU HG 2 55 LEU MD1 . . 5.000 2.527 2.527 2.527 . 0 0 "[ ]" 9
15 2 51 LEU HG 2 55 LEU MD2 . . 5.000 4.557 4.557 4.557 . 0 0 "[ ]" 9
16 2 51 LEU MD1 2 55 LEU HA . . 5.000 4.486 4.486 4.486 . 0 0 "[ ]" 9
17 2 51 LEU MD1 2 55 LEU HB2 . . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 9
18 2 51 LEU MD1 2 55 LEU MD1 . . 5.000 2.063 2.063 2.063 . 0 0 "[ ]" 9
19 2 51 LEU MD1 2 55 LEU MD2 . . 5.000 2.761 2.761 2.761 . 0 0 "[ ]" 9
20 2 52 VAL H 2 52 VAL QG . . 3.300 2.497 2.497 2.497 . 0 0 "[ ]" 9
21 2 52 VAL HA 2 53 ALA H . . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 9
22 2 52 VAL H 2 53 ALA H . . 2.900 2.904 2.904 2.904 0.004 1 0 "[ ]" 9
23 2 52 VAL H 2 54 SER H . . 5.000 4.047 4.047 4.047 . 0 0 "[ ]" 9
24 2 52 VAL H 2 55 LEU H . . 5.000 4.559 4.559 4.559 . 0 0 "[ ]" 9
25 2 52 VAL HA 2 55 LEU H . . 5.000 3.023 3.023 3.023 . 0 0 "[ ]" 9
26 2 52 VAL HA 2 55 LEU HB2 . . 5.000 2.376 2.376 2.376 . 0 0 "[ ]" 9
27 2 52 VAL HA 2 56 HIS H . . 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 9
28 2 52 VAL QG 2 53 ALA H . . 3.800 2.703 2.703 2.703 . 0 0 "[ ]" 9
29 2 52 VAL QG 2 53 ALA HA . . 5.500 2.900 2.900 2.900 . 0 0 "[ ]" 9
30 2 52 VAL QG 2 53 ALA MB . . 5.500 3.499 3.499 3.499 . 0 0 "[ ]" 9
31 2 52 VAL HA 2 55 LEU MD1 . . 3.300 2.079 2.079 2.079 . 0 0 "[ ]" 9
32 2 52 VAL HA 2 55 LEU MD2 . . 5.500 4.547 4.547 4.547 . 0 0 "[ ]" 9
33 2 53 ALA HA 2 54 SER H . . 5.000 3.581 3.581 3.581 . 0 0 "[ ]" 9
34 2 53 ALA H 2 54 SER H . . 2.900 2.800 2.800 2.800 . 0 0 "[ ]" 9
35 2 53 ALA H 2 55 LEU H . . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 9
36 2 53 ALA H 2 56 HIS H . . 5.000 4.756 4.756 4.756 . 0 0 "[ ]" 9
37 2 53 ALA HA 2 56 HIS H . . 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 9
38 2 54 SER HA 2 55 LEU H . . 5.000 3.605 3.605 3.605 . 0 0 "[ ]" 9
39 2 54 SER H 2 55 LEU H . . 2.900 2.539 2.539 2.539 . 0 0 "[ ]" 9
40 2 54 SER H 2 56 HIS H . . 5.000 4.147 4.147 4.147 . 0 0 "[ ]" 9
41 2 54 SER H 2 57 HIS H . . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 9
42 2 54 SER HA 2 57 HIS H . . 5.000 3.280 3.280 3.280 . 0 0 "[ ]" 9
43 2 54 SER HA 2 57 HIS HB2 . . 3.800 2.281 2.281 2.281 . 0 0 "[ ]" 9
44 2 54 SER HA 2 57 HIS HB3 . . 3.800 3.780 3.780 3.780 . 0 0 "[ ]" 9
45 2 54 SER HA 2 58 GLN H . . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 9
46 2 54 SER HA 2 57 HIS HD2 . . 5.000 2.059 2.059 2.059 . 0 0 "[ ]" 9
47 2 54 SER QB 2 57 HIS HB2 . . 5.500 3.880 3.880 3.880 . 0 0 "[ ]" 9
48 2 54 SER QB 2 57 HIS HB3 . . 5.500 5.054 5.054 5.054 . 0 0 "[ ]" 9
49 2 55 LEU HA 2 55 LEU MD2 . . 3.300 2.022 2.022 2.022 . 0 0 "[ ]" 9
50 2 55 LEU HA 2 56 HIS H . . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 9
51 2 55 LEU H 2 56 HIS H . . 2.900 2.722 2.722 2.722 . 0 0 "[ ]" 9
52 2 55 LEU H 2 57 HIS H . . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 9
53 2 55 LEU H 2 58 GLN H . . 5.500 4.882 4.882 4.882 . 0 0 "[ ]" 9
54 2 55 LEU HA 2 58 GLN H . . 5.000 3.439 3.439 3.439 . 0 0 "[ ]" 9
55 2 55 LEU HA 2 58 GLN QB . . 3.300 3.079 3.079 3.079 . 0 0 "[ ]" 9
56 2 55 LEU HA 2 59 GLN H . . 5.000 4.593 4.593 4.593 . 0 0 "[ ]" 9
57 2 55 LEU HA 2 59 GLN HE21 . . 5.500 4.056 4.056 4.056 . 0 0 "[ ]" 9
58 2 55 LEU HA 2 59 GLN HE22 . . 5.500 4.068 4.068 4.068 . 0 0 "[ ]" 9
59 2 55 LEU MD2 2 59 GLN HE21 . . 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 9
60 2 55 LEU MD2 2 59 GLN HE22 . . 5.000 3.894 3.894 3.894 . 0 0 "[ ]" 9
61 2 56 HIS HA 2 57 HIS H . . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 9
62 2 56 HIS H 2 57 HIS H . . 2.900 2.634 2.634 2.634 . 0 0 "[ ]" 9
63 2 56 HIS H 2 58 GLN H . . 5.000 4.169 4.169 4.169 . 0 0 "[ ]" 9
64 2 56 HIS HA 2 59 GLN H . . 5.000 3.191 3.191 3.191 . 0 0 "[ ]" 9
65 2 56 HIS HA 2 59 GLN QB . . 5.000 2.482 2.482 2.482 . 0 0 "[ ]" 9
66 2 56 HIS HA 2 60 LEU H . . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 9
67 2 56 HIS HE1 2 60 LEU HG . . 2.900 2.902 2.902 2.902 0.002 1 0 "[ ]" 9
68 2 56 HIS HE1 2 60 LEU MD2 . . 5.500 1.984 1.984 1.984 . 0 0 "[ ]" 9
69 2 56 HIS HE1 2 60 LEU MD1 . . 5.500 4.113 4.113 4.113 . 0 0 "[ ]" 9
70 2 57 HIS HA 2 58 GLN H . . 5.000 3.576 3.576 3.576 . 0 0 "[ ]" 9
71 2 57 HIS H 2 58 GLN H . . 2.900 2.707 2.707 2.707 . 0 0 "[ ]" 9
72 2 57 HIS H 2 59 GLN H . . 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 9
73 2 57 HIS H 2 60 LEU H . . 5.500 4.710 4.710 4.710 . 0 0 "[ ]" 9
74 2 57 HIS HA 2 60 LEU H . . 5.000 3.645 3.645 3.645 . 0 0 "[ ]" 9
75 2 57 HIS HA 2 61 ASP H . . 5.500 4.008 4.008 4.008 . 0 0 "[ ]" 9
76 2 58 GLN HA 2 59 GLN H . . 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 9
77 2 58 GLN H 2 59 GLN H . . 2.900 2.680 2.680 2.680 . 0 0 "[ ]" 9
78 2 58 GLN H 2 60 LEU H . . 5.000 4.016 4.016 4.016 . 0 0 "[ ]" 9
79 2 58 GLN H 2 61 ASP H . . 5.000 4.594 4.594 4.594 . 0 0 "[ ]" 9
80 2 58 GLN HA 2 61 ASP H . . 5.000 3.442 3.442 3.442 . 0 0 "[ ]" 9
81 2 58 GLN HA 2 61 ASP QB . . 3.300 2.591 2.591 2.591 . 0 0 "[ ]" 9
82 2 58 GLN HA 2 62 SER H . . 5.000 4.132 4.132 4.132 . 0 0 "[ ]" 9
83 2 59 GLN HA 2 60 LEU H . . 5.000 3.613 3.613 3.613 . 0 0 "[ ]" 9
84 2 59 GLN H 2 60 LEU H . . 2.900 2.788 2.788 2.788 . 0 0 "[ ]" 9
85 2 59 GLN H 2 61 ASP H . . 5.000 4.236 4.236 4.236 . 0 0 "[ ]" 9
86 2 59 GLN H 2 62 SER H . . 5.000 4.874 4.874 4.874 . 0 0 "[ ]" 9
87 2 59 GLN HA 2 62 SER H . . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 9
88 2 59 GLN HA 2 62 SER QB . . 3.300 2.721 2.721 2.721 . 0 0 "[ ]" 9
89 2 59 GLN HA 2 63 LEU H . . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 9
90 2 60 LEU H 2 60 LEU HG . . 5.000 4.272 4.272 4.272 . 0 0 "[ ]" 9
91 2 60 LEU H 2 60 LEU MD2 . . 5.500 3.074 3.074 3.074 . 0 0 "[ ]" 9
92 2 60 LEU H 2 60 LEU MD1 . . 5.500 4.302 4.302 4.302 . 0 0 "[ ]" 9
93 2 60 LEU HA 2 61 ASP H . . 5.500 3.613 3.613 3.613 . 0 0 "[ ]" 9
94 2 60 LEU H 2 61 ASP H . . 2.900 2.748 2.748 2.748 . 0 0 "[ ]" 9
95 2 60 LEU MD1 2 61 ASP H . . 5.500 4.146 4.146 4.146 . 0 0 "[ ]" 9
96 2 60 LEU H 2 62 SER H . . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 9
97 2 60 LEU H 2 63 LEU H . . 5.000 4.515 4.515 4.515 . 0 0 "[ ]" 9
98 2 60 LEU HA 2 63 LEU H . . 5.000 3.270 3.270 3.270 . 0 0 "[ ]" 9
99 2 60 LEU HA 2 64 ILE H . . 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 9
100 2 60 LEU MD2 2 64 ILE MD . . 5.000 3.580 3.580 3.580 . 0 0 "[ ]" 9
101 2 60 LEU MD1 2 64 ILE MD . . 3.300 1.674 1.674 1.674 . 0 0 "[ ]" 9
102 2 60 LEU HG 2 64 ILE MD . . 5.500 3.887 3.887 3.887 . 0 0 "[ ]" 9
103 2 61 ASP HA 2 62 SER H . . 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 9
104 2 61 ASP H 2 62 SER H . . 2.900 2.902 2.902 2.902 0.002 1 0 "[ ]" 9
105 2 61 ASP H 2 63 LEU H . . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 9
106 2 61 ASP H 2 64 ILE H . . 5.500 4.963 4.963 4.963 . 0 0 "[ ]" 9
107 2 61 ASP HA 2 64 ILE H . . 5.000 3.843 3.843 3.843 . 0 0 "[ ]" 9
108 2 61 ASP HA 2 64 ILE HB . . 5.000 3.307 3.307 3.307 . 0 0 "[ ]" 9
109 2 61 ASP HA 2 65 SER H . . 5.500 4.000 4.000 4.000 . 0 0 "[ ]" 9
110 2 61 ASP HA 2 64 ILE MG . . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 9
111 2 61 ASP HA 2 64 ILE MD . . 5.000 3.352 3.352 3.352 . 0 0 "[ ]" 9
112 2 62 SER H 2 63 LEU H . . 2.900 2.687 2.687 2.687 . 0 0 "[ ]" 9
113 2 62 SER H 2 64 ILE H . . 5.000 4.921 4.921 4.921 . 0 0 "[ ]" 9
114 2 62 SER H 2 65 SER H . . 5.000 4.774 4.774 4.774 . 0 0 "[ ]" 9
115 2 62 SER HA 2 65 SER H . . 5.000 3.593 3.593 3.593 . 0 0 "[ ]" 9
116 2 62 SER HA 2 65 SER QB . . 3.300 2.341 2.341 2.341 . 0 0 "[ ]" 9
117 2 62 SER HA 2 66 GLU H . . 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 9
118 2 63 LEU H 2 64 ILE H . . 2.900 2.920 2.920 2.920 0.020 1 0 "[ ]" 9
119 2 63 LEU H 2 65 SER H . . 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 9
120 2 63 LEU H 2 66 GLU H . . 5.000 4.762 4.762 4.762 . 0 0 "[ ]" 9
121 2 63 LEU HA 2 66 GLU H . . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 9
122 2 63 LEU HA 2 66 GLU QB . . 3.300 3.217 3.217 3.217 . 0 0 "[ ]" 9
123 2 63 LEU HA 2 67 ALA H . . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 9
124 2 64 ILE H 2 65 SER H . . 2.900 2.843 2.843 2.843 . 0 0 "[ ]" 9
125 2 64 ILE H 2 66 GLU H . . 5.000 4.284 4.284 4.284 . 0 0 "[ ]" 9
126 2 64 ILE H 2 67 ALA H . . 5.000 4.646 4.646 4.646 . 0 0 "[ ]" 9
127 2 64 ILE HA 2 67 ALA H . . 5.000 2.865 2.865 2.865 . 0 0 "[ ]" 9
128 2 64 ILE HA 2 67 ALA MB . . 3.300 1.966 1.966 1.966 . 0 0 "[ ]" 9
129 2 64 ILE HA 2 68 GLU H . . 5.000 3.929 3.929 3.929 . 0 0 "[ ]" 9
130 2 64 ILE MG 2 68 GLU HG2 . . 5.000 3.957 3.957 3.957 . 0 0 "[ ]" 9
131 2 64 ILE MG 2 68 GLU HG3 . . 5.500 2.475 2.475 2.475 . 0 0 "[ ]" 9
132 2 65 SER HA 2 66 GLU H . . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 9
133 2 65 SER H 2 66 GLU H . . 2.900 2.884 2.884 2.884 . 0 0 "[ ]" 9
134 2 65 SER H 2 67 ALA H . . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 9
135 2 65 SER H 2 68 GLU H . . 5.000 4.982 4.982 4.982 . 0 0 "[ ]" 9
136 2 65 SER HA 2 68 GLU H . . 5.000 3.836 3.836 3.836 . 0 0 "[ ]" 9
137 2 65 SER HA 2 68 GLU HB2 . . 5.000 3.280 3.280 3.280 . 0 0 "[ ]" 9
138 2 65 SER HA 2 68 GLU HB3 . . 5.000 4.938 4.938 4.938 . 0 0 "[ ]" 9
139 2 65 SER HA 2 69 THR H . . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 9
140 2 66 GLU HA 2 67 ALA H . . 5.000 3.539 3.539 3.539 . 0 0 "[ ]" 9
141 2 66 GLU H 2 67 ALA H . . 2.900 2.458 2.458 2.458 . 0 0 "[ ]" 9
142 2 66 GLU H 2 68 GLU H . . 5.000 4.552 4.552 4.552 . 0 0 "[ ]" 9
143 2 66 GLU H 2 69 THR H . . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 9
144 2 66 GLU HA 2 69 THR H . . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 9
145 2 66 GLU HA 2 69 THR HB . . 3.300 2.229 2.229 2.229 . 0 0 "[ ]" 9
146 2 66 GLU HA 2 70 ARG H . . 5.500 3.806 3.806 3.806 . 0 0 "[ ]" 9
147 2 66 GLU HG2 2 69 THR HB . . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 9
148 2 66 GLU HG3 2 69 THR HB . . 5.000 4.060 4.060 4.060 . 0 0 "[ ]" 9
149 2 66 GLU HG2 2 69 THR MG . . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 9
150 2 66 GLU HG3 2 69 THR MG . . 5.000 3.877 3.877 3.877 . 0 0 "[ ]" 9
151 2 67 ALA HA 2 68 GLU H . . 5.000 3.641 3.641 3.641 . 0 0 "[ ]" 9
152 2 67 ALA H 2 68 GLU H . . 2.900 2.799 2.799 2.799 . 0 0 "[ ]" 9
153 2 67 ALA H 2 69 THR H . . 5.000 3.847 3.847 3.847 . 0 0 "[ ]" 9
154 2 67 ALA H 2 70 ARG H . . 5.000 4.506 4.506 4.506 . 0 0 "[ ]" 9
155 2 67 ALA HA 2 70 ARG H . . 5.000 3.434 3.434 3.434 . 0 0 "[ ]" 9
156 2 67 ALA HA 2 70 ARG QB . . 3.300 3.067 3.067 3.067 . 0 0 "[ ]" 9
157 2 67 ALA HA 2 71 GLY H . . 5.000 4.574 4.574 4.574 . 0 0 "[ ]" 9
158 2 68 GLU H 2 71 GLY H . . 5.500 4.776 4.776 4.776 . 0 0 "[ ]" 9
159 2 68 GLU HA 2 69 THR H . . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 9
160 2 68 GLU H 2 69 THR H . . 2.900 2.783 2.783 2.783 . 0 0 "[ ]" 9
161 2 68 GLU H 2 70 ARG H . . 5.500 4.377 4.377 4.377 . 0 0 "[ ]" 9
162 2 68 GLU HA 2 70 ARG H . . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 9
163 2 68 GLU HA 2 71 GLY H . . 5.000 3.416 3.416 3.416 . 0 0 "[ ]" 9
164 2 69 THR H 2 69 THR HA . . 2.700 2.825 2.825 2.825 0.125 1 0 "[ ]" 9
165 2 69 THR HA 2 70 ARG H . . 3.800 3.615 3.615 3.615 . 0 0 "[ ]" 9
166 2 69 THR H 2 70 ARG H . . 3.300 2.691 2.691 2.691 . 0 0 "[ ]" 9
167 2 69 THR H 2 71 GLY H . . 3.800 3.674 3.674 3.674 . 0 0 "[ ]" 9
168 2 69 THR HA 2 71 GLY H . . 3.800 3.598 3.598 3.598 . 0 0 "[ ]" 9
169 2 70 ARG H 2 70 ARG HA . . 2.700 2.826 2.826 2.826 0.126 1 0 "[ ]" 9
170 2 70 ARG H 2 70 ARG QD . . 5.000 4.491 4.491 4.491 . 0 0 "[ ]" 9
171 2 70 ARG H 2 71 GLY HA3 . . 5.000 5.179 5.179 5.179 0.179 1 0 "[ ]" 9
172 2 70 ARG H 2 71 GLY H . . 2.900 2.597 2.597 2.597 . 0 0 "[ ]" 9
173 2 70 ARG H 2 72 ILE H . . 5.500 5.150 5.150 5.150 . 0 0 "[ ]" 9
174 2 70 ARG HA 2 71 GLY H . . 3.300 3.309 3.309 3.309 0.009 1 0 "[ ]" 9
175 2 70 ARG QD 2 71 GLY H . . 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 9
176 2 71 GLY H 2 71 GLY HA2 . . 2.700 2.259 2.259 2.259 . 0 0 "[ ]" 9
177 2 71 GLY H 2 71 GLY HA3 . . 2.700 2.855 2.855 2.855 0.155 1 0 "[ ]" 9
178 2 71 GLY H 2 72 ILE H . . 5.000 3.276 3.276 3.276 . 0 0 "[ ]" 9
179 2 71 GLY HA2 2 72 ILE H . . 3.800 2.311 2.311 2.311 . 0 0 "[ ]" 9
180 2 71 GLY HA3 2 72 ILE H . . 3.800 3.542 3.542 3.542 . 0 0 "[ ]" 9
181 2 72 ILE HA 2 73 THR H . . 2.700 2.344 2.344 2.344 . 0 0 "[ ]" 9
182 2 72 ILE H 2 73 THR H . . 5.000 4.666 4.666 4.666 . 0 0 "[ ]" 9
183 2 72 ILE H 2 75 TYR H . . 5.500 4.773 4.773 4.773 . 0 0 "[ ]" 9
184 2 72 ILE H 2 75 TYR QD . . 5.500 4.580 4.580 4.580 . 0 0 "[ ]" 9
185 2 72 ILE H 2 75 TYR HB2 . . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 9
186 2 72 ILE H 2 75 TYR HB3 . . 5.500 3.924 3.924 3.924 . 0 0 "[ ]" 9
187 2 72 ILE MG 2 75 TYR H . . 3.800 2.868 2.868 2.868 . 0 0 "[ ]" 9
188 2 72 ILE MD 2 75 TYR H . . 5.500 4.371 4.371 4.371 . 0 0 "[ ]" 9
189 2 73 THR HA 2 74 GLY H . . 3.800 3.587 3.587 3.587 . 0 0 "[ ]" 9
190 2 73 THR H 2 74 GLY H . . 5.500 3.510 3.510 3.510 . 0 0 "[ ]" 9
191 2 73 THR H 2 75 TYR H . . 5.500 4.639 4.639 4.639 . 0 0 "[ ]" 9
192 2 73 THR HA 2 75 TYR H . . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 9
193 2 74 GLY HA2 2 75 TYR H . . 3.800 2.649 2.649 2.649 . 0 0 "[ ]" 9
194 2 74 GLY HA3 2 75 TYR H . . 3.800 3.644 3.644 3.644 . 0 0 "[ ]" 9
195 2 74 GLY H 2 75 TYR H . . 3.300 3.163 3.163 3.163 . 0 0 "[ ]" 9
196 2 75 TYR QD 2 76 ASN H . . 3.300 2.820 2.820 2.820 . 0 0 "[ ]" 9
197 2 75 TYR QE 2 76 ASN H . . 5.500 3.893 3.893 3.893 . 0 0 "[ ]" 9
198 2 75 TYR H 2 75 TYR QD . . 3.300 4.044 4.044 4.044 0.744 1 1 [+] 9
199 2 75 TYR HA 2 76 ASN H . . 3.300 2.311 2.311 2.311 . 0 0 "[ ]" 9
200 2 75 TYR H 2 76 ASN H . . 5.500 4.632 4.632 4.632 . 0 0 "[ ]" 9
201 2 75 TYR QD 2 77 PRO HA . . 5.500 4.074 4.074 4.074 . 0 0 "[ ]" 9
202 2 75 TYR QD 2 77 PRO HB3 . . 5.500 3.242 3.242 3.242 . 0 0 "[ ]" 9
203 2 75 TYR QD 2 77 PRO QG . . 5.500 3.024 3.024 3.024 . 0 0 "[ ]" 9
204 2 75 TYR QE 2 77 PRO HA . . 3.300 2.643 2.643 2.643 . 0 0 "[ ]" 9
205 2 75 TYR QE 2 77 PRO HB3 . . 3.300 1.996 1.996 1.996 . 0 0 "[ ]" 9
206 2 75 TYR QE 2 77 PRO HB2 . . 5.000 3.647 3.647 3.647 . 0 0 "[ ]" 9
207 2 75 TYR QE 2 77 PRO QG . . 3.800 3.525 3.525 3.525 . 0 0 "[ ]" 9
208 2 75 TYR QD 2 82 LEU QD . . 3.300 2.597 2.597 2.597 . 0 0 "[ ]" 9
209 2 75 TYR QE 2 82 LEU QD . . 3.300 1.949 1.949 1.949 . 0 0 "[ ]" 9
210 2 75 TYR QE 2 82 LEU H . . 5.000 4.823 4.823 4.823 . 0 0 "[ ]" 9
211 2 75 TYR QD 2 82 LEU HA . . 5.500 4.056 4.056 4.056 . 0 0 "[ ]" 9
212 2 75 TYR QE 2 82 LEU HA . . 5.000 2.440 2.440 2.440 . 0 0 "[ ]" 9
213 2 75 TYR QD 2 85 GLN HE22 . . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 9
214 2 75 TYR QD 2 85 GLN HE21 . . 5.500 4.336 4.336 4.336 . 0 0 "[ ]" 9
215 2 75 TYR QE 2 85 GLN HE22 . . 3.000 3.302 3.302 3.302 0.302 1 0 "[ ]" 9
216 2 75 TYR QE 2 85 GLN HE21 . . 3.300 3.604 3.604 3.604 0.304 1 0 "[ ]" 9
217 2 76 ASN HA 2 76 ASN HD22 . . 5.500 3.194 3.194 3.194 . 0 0 "[ ]" 9
218 2 76 ASN HA 2 77 PRO HD2 . . 3.300 2.240 2.240 2.240 . 0 0 "[ ]" 9
219 2 76 ASN HA 2 77 PRO HD3 . . 3.300 2.233 2.233 2.233 . 0 0 "[ ]" 9
220 2 76 ASN HA 2 77 PRO QB . . 5.500 4.784 4.784 4.784 . 0 0 "[ ]" 9
221 2 76 ASN HA 2 77 PRO QG . . 5.000 3.942 3.942 3.942 . 0 0 "[ ]" 9
222 2 76 ASN HA 2 78 LEU H . . 3.800 3.492 3.492 3.492 . 0 0 "[ ]" 9
223 2 76 ASN HB2 2 78 LEU H . . 5.000 5.238 5.238 5.238 0.238 1 0 "[ ]" 9
224 2 76 ASN HB3 2 78 LEU H . . 5.500 3.829 3.829 3.829 . 0 0 "[ ]" 9
225 2 76 ASN HD22 2 78 LEU H . . 5.000 4.772 4.772 4.772 . 0 0 "[ ]" 9
226 2 76 ASN H 2 79 ALA MB . . 5.000 4.471 4.471 4.471 . 0 0 "[ ]" 9
227 2 76 ASN HA 2 79 ALA MB . . 5.500 4.629 4.629 4.629 . 0 0 "[ ]" 9
228 2 76 ASN HB2 2 79 ALA H . . 5.000 4.292 4.292 4.292 . 0 0 "[ ]" 9
229 2 76 ASN HB3 2 79 ALA H . . 5.500 2.659 2.659 2.659 . 0 0 "[ ]" 9
230 2 76 ASN HB2 2 79 ALA MB . . 3.300 3.330 3.330 3.330 0.030 1 0 "[ ]" 9
231 2 76 ASN HB3 2 79 ALA MB . . 5.000 2.383 2.383 2.383 . 0 0 "[ ]" 9
232 2 76 ASN HD22 2 79 ALA H . . 5.500 5.316 5.316 5.316 . 0 0 "[ ]" 9
233 2 76 ASN H 2 85 GLN HE22 . . 5.000 2.092 2.092 2.092 . 0 0 "[ ]" 9
234 2 76 ASN HD21 2 78 LEU MD1 . . 5.000 1.955 1.955 1.955 . 0 0 "[ ]" 9
235 2 76 ASN HD22 2 78 LEU MD1 . . 5.000 2.543 2.543 2.543 . 0 0 "[ ]" 9
236 2 77 PRO HA 2 78 LEU H . . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 9
237 2 77 PRO HD2 2 78 LEU H . . 3.800 2.269 2.269 2.269 . 0 0 "[ ]" 9
238 2 77 PRO HD3 2 78 LEU H . . 3.800 3.655 3.655 3.655 . 0 0 "[ ]" 9
239 2 77 PRO HA 2 79 ALA H . . 3.800 3.809 3.809 3.809 0.009 1 0 "[ ]" 9
240 2 77 PRO HA 2 85 GLN HE22 . . 5.500 4.076 4.076 4.076 . 0 0 "[ ]" 9
241 2 77 PRO HA 2 85 GLN HE21 . . 5.500 5.323 5.323 5.323 . 0 0 "[ ]" 9
242 2 78 LEU HA 2 79 ALA H . . 3.800 3.566 3.566 3.566 . 0 0 "[ ]" 9
243 2 78 LEU H 2 79 ALA H . . 2.700 2.697 2.697 2.697 . 0 0 "[ ]" 9
244 2 78 LEU HA 2 80 GLY H . . 5.000 5.064 5.064 5.064 0.064 1 0 "[ ]" 9
245 2 78 LEU H 2 80 GLY H . . 5.000 4.741 4.741 4.741 . 0 0 "[ ]" 9
246 2 78 LEU MD1 2 79 ALA H . . 5.000 1.774 1.774 1.774 . 0 0 "[ ]" 9
247 2 78 LEU MD1 2 80 GLY H . . 5.500 4.115 4.115 4.115 . 0 0 "[ ]" 9
248 2 78 LEU MD2 2 79 ALA H . . 5.000 2.848 2.848 2.848 . 0 0 "[ ]" 9
249 2 78 LEU MD2 2 80 GLY H . . 5.500 4.782 4.782 4.782 . 0 0 "[ ]" 9
250 2 78 LEU MD1 2 85 GLN HE22 . . 5.500 4.252 4.252 4.252 . 0 0 "[ ]" 9
251 2 78 LEU MD1 2 85 GLN HE21 . . 5.500 4.959 4.959 4.959 . 0 0 "[ ]" 9
252 2 79 ALA HA 2 80 GLY H . . 3.800 3.642 3.642 3.642 . 0 0 "[ ]" 9
253 2 79 ALA H 2 80 GLY H . . 3.300 2.855 2.855 2.855 . 0 0 "[ ]" 9
254 2 79 ALA MB 2 85 GLN HE22 . . 3.300 2.899 2.899 2.899 . 0 0 "[ ]" 9
255 2 79 ALA MB 2 85 GLN HE21 . . 5.000 2.721 2.721 2.721 . 0 0 "[ ]" 9
256 2 80 GLY H 2 81 PRO QD . . 3.300 2.412 2.412 2.412 . 0 0 "[ ]" 9
257 2 80 GLY HA2 2 81 PRO QD . . 3.300 3.465 3.465 3.465 0.165 1 0 "[ ]" 9
258 2 80 GLY HA3 2 81 PRO QD . . 3.300 2.394 2.394 2.394 . 0 0 "[ ]" 9
259 2 81 PRO HA 2 82 LEU H . . 3.300 2.364 2.364 2.364 . 0 0 "[ ]" 9
260 2 81 PRO HA 2 83 ARG H . . 5.000 4.276 4.276 4.276 . 0 0 "[ ]" 9
261 2 81 PRO QD 2 84 VAL HB . . 5.500 4.219 4.219 4.219 . 0 0 "[ ]" 9
262 2 81 PRO QG 2 84 VAL HB . . 5.000 2.403 2.403 2.403 . 0 0 "[ ]" 9
263 2 81 PRO HB2 2 84 VAL MG2 . . 3.800 1.913 1.913 1.913 . 0 0 "[ ]" 9
264 2 81 PRO HB3 2 84 VAL MG2 . . 3.300 2.272 2.272 2.272 . 0 0 "[ ]" 9
265 2 81 PRO QD 2 84 VAL MG2 . . 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 9
266 2 81 PRO QG 2 84 VAL MG2 . . 2.900 2.376 2.376 2.376 . 0 0 "[ ]" 9
267 2 81 PRO HB3 2 84 VAL MG1 . . 5.500 4.254 4.254 4.254 . 0 0 "[ ]" 9
268 2 81 PRO QD 2 84 VAL MG1 . . 5.000 4.362 4.362 4.362 . 0 0 "[ ]" 9
269 2 81 PRO QG 2 84 VAL MG1 . . 5.000 2.708 2.708 2.708 . 0 0 "[ ]" 9
270 2 82 LEU HA 2 83 ARG H . . 3.800 3.621 3.621 3.621 . 0 0 "[ ]" 9
271 2 82 LEU H 2 83 ARG H . . 5.000 2.000 2.000 2.000 . 0 0 "[ ]" 9
272 2 82 LEU QD 2 86 ALA MB . . 5.000 3.408 3.408 3.408 . 0 0 "[ ]" 9
273 2 82 LEU HA 2 85 GLN H . . 5.500 3.677 3.677 3.677 . 0 0 "[ ]" 9
274 2 82 LEU HA 2 85 GLN HE22 . . 5.500 4.294 4.294 4.294 . 0 0 "[ ]" 9
275 2 82 LEU HA 2 85 GLN HE21 . . 5.500 3.471 3.471 3.471 . 0 0 "[ ]" 9
276 2 83 ARG HA 2 84 VAL H . . 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 9
277 2 83 ARG H 2 84 VAL H . . 2.900 2.609 2.609 2.609 . 0 0 "[ ]" 9
278 2 83 ARG HA 2 85 GLN H . . 5.500 4.953 4.953 4.953 . 0 0 "[ ]" 9
279 2 83 ARG H 2 85 GLN H . . 5.500 4.843 4.843 4.843 . 0 0 "[ ]" 9
280 2 83 ARG HA 2 86 ALA H . . 5.000 3.376 3.376 3.376 . 0 0 "[ ]" 9
281 2 83 ARG HA 2 86 ALA MB . . 3.300 1.939 1.939 1.939 . 0 0 "[ ]" 9
282 2 83 ARG QB 2 84 VAL MG2 . . 5.500 4.097 4.097 4.097 . 0 0 "[ ]" 9
283 2 83 ARG QB 2 86 ALA MB . . 5.500 3.431 3.431 3.431 . 0 0 "[ ]" 9
284 2 83 ARG QG 2 84 VAL MG2 . . 3.300 2.331 2.331 2.331 . 0 0 "[ ]" 9
285 2 84 VAL HA 2 85 GLN H . . 3.800 3.641 3.641 3.641 . 0 0 "[ ]" 9
286 2 84 VAL H 2 85 GLN H . . 2.700 2.721 2.721 2.721 0.021 1 0 "[ ]" 9
287 2 84 VAL HA 2 86 ALA H . . 5.500 3.753 3.753 3.753 . 0 0 "[ ]" 9
288 2 84 VAL H 2 86 ALA H . . 5.000 3.371 3.371 3.371 . 0 0 "[ ]" 9
289 2 84 VAL H 2 87 ASN H . . 5.500 4.697 4.697 4.697 . 0 0 "[ ]" 9
290 2 84 VAL HA 2 87 ASN H . . 5.500 3.578 3.578 3.578 . 0 0 "[ ]" 9
291 2 84 VAL HA 2 87 ASN QB . . 5.500 3.801 3.801 3.801 . 0 0 "[ ]" 9
292 2 84 VAL H 2 84 VAL MG2 . . 3.800 2.197 2.197 2.197 . 0 0 "[ ]" 9
293 2 84 VAL MG1 2 85 GLN H . . 3.800 2.970 2.970 2.970 . 0 0 "[ ]" 9
294 2 84 VAL HA 2 87 ASN HD21 . . 5.000 3.844 3.844 3.844 . 0 0 "[ ]" 9
295 2 84 VAL HA 2 87 ASN HD22 . . 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 9
296 2 84 VAL QG 2 87 ASN HD21 . . 5.500 4.545 4.545 4.545 . 0 0 "[ ]" 9
297 2 84 VAL QG 2 87 ASN HD22 . . 5.500 4.669 4.669 4.669 . 0 0 "[ ]" 9
298 2 85 GLN HA 2 86 ALA H . . 3.800 3.368 3.368 3.368 . 0 0 "[ ]" 9
299 2 85 GLN H 2 86 ALA H . . 2.900 2.627 2.627 2.627 . 0 0 "[ ]" 9
300 2 85 GLN HA 2 87 ASN H . . 5.500 4.039 4.039 4.039 . 0 0 "[ ]" 9
301 2 85 GLN H 2 87 ASN H . . 5.500 4.362 4.362 4.362 . 0 0 "[ ]" 9
302 2 85 GLN HA 2 88 ASN H . . 5.000 3.478 3.478 3.478 . 0 0 "[ ]" 9
303 2 85 GLN H 2 88 ASN H . . 5.500 5.283 5.283 5.283 . 0 0 "[ ]" 9
304 2 86 ALA HA 2 87 ASN H . . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 9
305 2 86 ALA H 2 87 ASN H . . 2.900 2.308 2.308 2.308 . 0 0 "[ ]" 9
306 2 86 ALA HA 2 88 ASN H . . 3.800 3.522 3.522 3.522 . 0 0 "[ ]" 9
307 2 86 ALA H 2 88 ASN H . . 5.000 3.710 3.710 3.710 . 0 0 "[ ]" 9
308 2 87 ASN H 2 88 ASN H . . 2.900 2.585 2.585 2.585 . 0 0 "[ ]" 9
309 2 88 ASN HA 2 89 PRO HD3 . . 3.300 2.023 2.023 2.023 . 0 0 "[ ]" 9
310 2 88 ASN HA 2 89 PRO HD2 . . 3.300 2.699 2.699 2.699 . 0 0 "[ ]" 9
311 2 88 ASN HA 2 89 PRO QG . . 5.000 3.965 3.965 3.965 . 0 0 "[ ]" 9
312 2 88 ASN HA 2 90 GLN H . . 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 9
313 2 88 ASN H 2 90 GLN H . . 5.500 5.504 5.504 5.504 0.004 1 0 "[ ]" 9
314 2 88 ASN HA 2 90 GLN QG . . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 9
315 2 88 ASN H 2 89 PRO HD3 . . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 9
316 2 88 ASN H 2 91 GLN HG3 . . 5.500 5.676 5.676 5.676 0.176 1 0 "[ ]" 9
317 2 88 ASN HB2 2 91 GLN HG3 . . 5.000 4.399 4.399 4.399 . 0 0 "[ ]" 9
318 2 88 ASN HB3 2 91 GLN HG3 . . 5.500 4.267 4.267 4.267 . 0 0 "[ ]" 9
319 2 88 ASN HB2 2 91 GLN HG2 . . 5.500 4.953 4.953 4.953 . 0 0 "[ ]" 9
320 2 88 ASN HB3 2 91 GLN HG2 . . 5.500 4.174 4.174 4.174 . 0 0 "[ ]" 9
321 2 88 ASN HD21 2 91 GLN HG3 . . 5.500 3.863 3.863 3.863 . 0 0 "[ ]" 9
322 2 88 ASN HD21 2 91 GLN HG2 . . 5.500 3.809 3.809 3.809 . 0 0 "[ ]" 9
323 2 88 ASN HD22 2 91 GLN HG3 . . 5.500 5.503 5.503 5.503 0.003 1 0 "[ ]" 9
324 2 88 ASN HD22 2 91 GLN HG2 . . 5.500 5.389 5.389 5.389 . 0 0 "[ ]" 9
325 2 89 PRO HA 2 90 GLN H . . 5.000 3.483 3.483 3.483 . 0 0 "[ ]" 9
326 2 89 PRO HD3 2 90 GLN H . . 5.000 3.662 3.662 3.662 . 0 0 "[ ]" 9
327 2 89 PRO HD2 2 90 GLN H . . 3.300 2.253 2.253 2.253 . 0 0 "[ ]" 9
328 2 89 PRO HA 2 91 GLN H . . 5.000 4.656 4.656 4.656 . 0 0 "[ ]" 9
329 2 90 GLN HA 2 91 GLN H . . 3.800 3.626 3.626 3.626 . 0 0 "[ ]" 9
330 2 90 GLN HB2 2 91 GLN H . . 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 9
331 2 90 GLN HB3 2 91 GLN H . . 3.800 3.869 3.869 3.869 0.069 1 0 "[ ]" 9
332 2 90 GLN H 2 91 GLN H . . 2.900 2.614 2.614 2.614 . 0 0 "[ ]" 9
333 2 90 GLN H 2 92 GLN H . . 5.500 5.428 5.428 5.428 . 0 0 "[ ]" 9
334 2 91 GLN H 2 92 GLN H . . 5.000 3.903 3.903 3.903 . 0 0 "[ ]" 9
335 2 91 GLN HA 2 92 GLN H . . 2.900 2.431 2.431 2.431 . 0 0 "[ ]" 9
336 2 91 GLN HA 2 93 GLY H . . 5.000 3.107 3.107 3.107 . 0 0 "[ ]" 9
337 2 91 GLN HA 2 94 LEU H . . 5.000 4.140 4.140 4.140 . 0 0 "[ ]" 9
338 2 91 GLN HE21 2 94 LEU HB2 . . 5.500 2.376 2.376 2.376 . 0 0 "[ ]" 9
339 2 91 GLN HE22 2 94 LEU HB2 . . 5.000 2.205 2.205 2.205 . 0 0 "[ ]" 9
340 2 91 GLN HE21 2 94 LEU QD . . 3.800 2.619 2.619 2.619 . 0 0 "[ ]" 9
341 2 91 GLN HE22 2 94 LEU QD . . 3.800 2.371 2.371 2.371 . 0 0 "[ ]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 96
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.497
_Distance_constraint_stats_list.Viol_max 0.211
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0710
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 164 LYS 0.002 0.002 1 0 "[ ]"
2 165 GLU 0.000 0.000 . 0 "[ ]"
2 166 CYS 0.002 0.002 1 0 "[ ]"
2 167 GLN 0.017 0.017 1 0 "[ ]"
2 168 LYS 0.017 0.017 1 0 "[ ]"
2 169 LEU 0.000 0.000 . 0 "[ ]"
2 170 LEU 0.027 0.027 1 0 "[ ]"
2 171 GLN 0.248 0.172 1 0 "[ ]"
2 172 ALA 0.000 0.000 . 0 "[ ]"
2 173 ARG 0.000 0.000 . 0 "[ ]"
2 174 GLY 0.000 0.000 . 0 "[ ]"
2 175 HIS 0.000 0.000 . 0 "[ ]"
2 176 THR 0.000 0.000 . 0 "[ ]"
2 177 ASN 0.211 0.211 1 0 "[ ]"
2 178 SER 0.211 0.211 1 0 "[ ]"
2 179 PRO 0.018 0.018 1 0 "[ ]"
2 180 LEU 0.018 0.018 1 0 "[ ]"
2 190 TRP 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 164 LYS HA 2 165 GLU H . . 5.000 3.624 3.624 3.624 . 0 0 "[ ]" 10
2 2 164 LYS H 2 165 GLU H . . 3.300 2.492 2.492 2.492 . 0 0 "[ ]" 10
3 2 164 LYS H 2 166 CYS H . . 3.800 3.802 3.802 3.802 0.002 1 0 "[ ]" 10
4 2 164 LYS H 2 167 GLN H . . 5.000 4.846 4.846 4.846 . 0 0 "[ ]" 10
5 2 164 LYS HA 2 167 GLN H . . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 10
6 2 164 LYS HA 2 167 GLN HB3 . . 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 10
7 2 164 LYS HA 2 167 GLN HB2 . . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 10
8 2 164 LYS HA 2 168 LYS H . . 5.000 3.555 3.555 3.555 . 0 0 "[ ]" 10
9 2 165 GLU HA 2 166 CYS H . . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 10
10 2 165 GLU H 2 166 CYS H . . 2.900 2.769 2.769 2.769 . 0 0 "[ ]" 10
11 2 165 GLU H 2 167 GLN H . . 5.000 4.795 4.795 4.795 . 0 0 "[ ]" 10
12 2 165 GLU H 2 168 LYS H . . 5.000 4.633 4.633 4.633 . 0 0 "[ ]" 10
13 2 165 GLU HA 2 168 LYS H . . 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 10
14 2 165 GLU HA 2 168 LYS QB . . 3.300 2.461 2.461 2.461 . 0 0 "[ ]" 10
15 2 165 GLU HA 2 169 LEU H . . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 10
16 2 165 GLU HA 2 168 LYS QE . . 5.000 1.986 1.986 1.986 . 0 0 "[ ]" 10
17 2 165 GLU HB2 2 168 LYS QE . . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 10
18 2 165 GLU HB3 2 168 LYS QE . . 5.000 4.530 4.530 4.530 . 0 0 "[ ]" 10
19 2 165 GLU HG2 2 168 LYS QE . . 5.000 3.350 3.350 3.350 . 0 0 "[ ]" 10
20 2 165 GLU HG3 2 168 LYS QE . . 5.000 2.566 2.566 2.566 . 0 0 "[ ]" 10
21 2 165 GLU HA 2 190 TRP HE1 . . 5.500 4.899 4.899 4.899 . 0 0 "[ ]" 10
22 2 166 CYS HA 2 167 GLN H . . 5.000 3.647 3.647 3.647 . 0 0 "[ ]" 10
23 2 166 CYS H 2 167 GLN H . . 2.900 2.819 2.819 2.819 . 0 0 "[ ]" 10
24 2 166 CYS H 2 168 LYS H . . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 10
25 2 166 CYS H 2 169 LEU H . . 5.000 4.395 4.395 4.395 . 0 0 "[ ]" 10
26 2 166 CYS HA 2 169 LEU H . . 5.000 3.269 3.269 3.269 . 0 0 "[ ]" 10
27 2 166 CYS HA 2 169 LEU HB2 . . 3.300 3.001 3.001 3.001 . 0 0 "[ ]" 10
28 2 166 CYS HA 2 169 LEU HB3 . . 5.500 2.824 2.824 2.824 . 0 0 "[ ]" 10
29 2 166 CYS HA 2 170 LEU H . . 5.000 4.266 4.266 4.266 . 0 0 "[ ]" 10
30 2 166 CYS HA 2 169 LEU HG . . 5.500 5.147 5.147 5.147 . 0 0 "[ ]" 10
31 2 166 CYS HA 2 169 LEU MD1 . . 3.800 3.240 3.240 3.240 . 0 0 "[ ]" 10
32 2 166 CYS HA 2 169 LEU MD2 . . 5.500 4.736 4.736 4.736 . 0 0 "[ ]" 10
33 2 167 GLN HA 2 168 LYS H . . 5.500 3.608 3.608 3.608 . 0 0 "[ ]" 10
34 2 167 GLN H 2 168 LYS H . . 2.900 2.917 2.917 2.917 0.017 1 0 "[ ]" 10
35 2 167 GLN H 2 169 LEU H . . 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 10
36 2 167 GLN H 2 170 LEU H . . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 10
37 2 167 GLN HA 2 171 GLN H . . 5.500 3.811 3.811 3.811 . 0 0 "[ ]" 10
38 2 168 LYS HA 2 169 LEU H . . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 10
39 2 168 LYS H 2 169 LEU H . . 2.900 2.618 2.618 2.618 . 0 0 "[ ]" 10
40 2 168 LYS H 2 170 LEU H . . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 10
41 2 168 LYS H 2 171 GLN H . . 5.000 4.985 4.985 4.985 . 0 0 "[ ]" 10
42 2 168 LYS HA 2 171 GLN H . . 5.000 3.807 3.807 3.807 . 0 0 "[ ]" 10
43 2 168 LYS HA 2 171 GLN QB . . 3.300 2.938 2.938 2.938 . 0 0 "[ ]" 10
44 2 168 LYS HA 2 171 GLN HE21 . . 5.500 4.555 4.555 4.555 . 0 0 "[ ]" 10
45 2 169 LEU H 2 170 LEU H . . 2.900 2.635 2.635 2.635 . 0 0 "[ ]" 10
46 2 169 LEU HA 2 170 LEU H . . 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 10
47 2 169 LEU H 2 171 GLN H . . 5.000 4.532 4.532 4.532 . 0 0 "[ ]" 10
48 2 169 LEU HA 2 172 ALA MB . . 3.300 2.301 2.301 2.301 . 0 0 "[ ]" 10
49 2 169 LEU MD2 2 172 ALA MB . . 5.000 3.330 3.330 3.330 . 0 0 "[ ]" 10
50 2 169 LEU MD2 2 173 ARG QG . . 5.000 1.936 1.936 1.936 . 0 0 "[ ]" 10
51 2 169 LEU MD2 2 173 ARG QD . . 3.300 2.856 2.856 2.856 . 0 0 "[ ]" 10
52 2 170 LEU HA 2 170 LEU MD2 . . 3.300 2.109 2.109 2.109 . 0 0 "[ ]" 10
53 2 170 LEU H 2 171 GLN H . . 2.900 2.927 2.927 2.927 0.027 1 0 "[ ]" 10
54 2 170 LEU H 2 172 ALA H . . 5.000 3.917 3.917 3.917 . 0 0 "[ ]" 10
55 2 170 LEU H 2 173 ARG H . . 5.500 4.606 4.606 4.606 . 0 0 "[ ]" 10
56 2 170 LEU MD2 2 175 HIS HB3 . . 5.500 4.856 4.856 4.856 . 0 0 "[ ]" 10
57 2 170 LEU MD2 2 175 HIS HB2 . . 5.500 4.955 4.955 4.955 . 0 0 "[ ]" 10
58 2 170 LEU MD2 2 175 HIS HD2 . . 5.500 3.328 3.328 3.328 . 0 0 "[ ]" 10
59 2 170 LEU MD1 2 176 THR MG . . 5.000 3.649 3.649 3.649 . 0 0 "[ ]" 10
60 2 170 LEU MD1 2 176 THR HA . . 5.500 3.887 3.887 3.887 . 0 0 "[ ]" 10
61 2 171 GLN H 2 172 ALA H . . 2.900 2.858 2.858 2.858 . 0 0 "[ ]" 10
62 2 171 GLN H 2 173 ARG H . . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 10
63 2 171 GLN H 2 174 GLY H . . 5.000 4.981 4.981 4.981 . 0 0 "[ ]" 10
64 2 171 GLN HA 2 174 GLY H . . 5.000 3.341 3.341 3.341 . 0 0 "[ ]" 10
65 2 171 GLN HA 2 175 HIS H . . 5.000 3.249 3.249 3.249 . 0 0 "[ ]" 10
66 2 171 GLN H 2 171 GLN HE22 . . 5.500 5.672 5.672 5.672 0.172 1 0 "[ ]" 10
67 2 171 GLN HA 2 171 GLN HE21 . . 5.000 4.202 4.202 4.202 . 0 0 "[ ]" 10
68 2 171 GLN HA 2 171 GLN HE22 . . 5.000 5.049 5.049 5.049 0.049 1 0 "[ ]" 10
69 2 172 ALA HA 2 173 ARG H . . 5.000 3.587 3.587 3.587 . 0 0 "[ ]" 10
70 2 172 ALA H 2 173 ARG H . . 2.900 2.682 2.682 2.682 . 0 0 "[ ]" 10
71 2 172 ALA H 2 174 GLY H . . 5.500 3.850 3.850 3.850 . 0 0 "[ ]" 10
72 2 173 ARG HA 2 174 GLY H . . 3.800 3.345 3.345 3.345 . 0 0 "[ ]" 10
73 2 173 ARG H 2 174 GLY H . . 2.900 2.579 2.579 2.579 . 0 0 "[ ]" 10
74 2 173 ARG H 2 175 HIS H . . 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 10
75 2 173 ARG HB2 2 175 HIS HD2 . . 3.800 1.994 1.994 1.994 . 0 0 "[ ]" 10
76 2 173 ARG HB3 2 175 HIS HD2 . . 5.500 2.080 2.080 2.080 . 0 0 "[ ]" 10
77 2 173 ARG QG 2 175 HIS HD2 . . 3.800 3.291 3.291 3.291 . 0 0 "[ ]" 10
78 2 173 ARG QD 2 175 HIS HD2 . . 3.300 3.277 3.277 3.277 . 0 0 "[ ]" 10
79 2 174 GLY QA 2 175 HIS H . . 5.000 2.791 2.791 2.791 . 0 0 "[ ]" 10
80 2 174 GLY H 2 175 HIS H . . 2.900 2.716 2.716 2.716 . 0 0 "[ ]" 10
81 2 175 HIS HA 2 177 ASN H . . 5.500 4.122 4.122 4.122 . 0 0 "[ ]" 10
82 2 175 HIS HA 2 178 SER H . . 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 10
83 2 175 HIS H 2 175 HIS HD2 . . 5.500 3.739 3.739 3.739 . 0 0 "[ ]" 10
84 2 176 THR HA 2 177 ASN H . . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 10
85 2 176 THR HB 2 177 ASN H . . 3.300 3.235 3.235 3.235 . 0 0 "[ ]" 10
86 2 176 THR MG 2 177 ASN H . . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 10
87 2 177 ASN HA 2 178 SER H . . 3.300 3.511 3.511 3.511 0.211 1 0 "[ ]" 10
88 2 177 ASN H 2 178 SER H . . 3.300 2.619 2.619 2.619 . 0 0 "[ ]" 10
89 2 177 ASN HA 2 177 ASN HD21 . . 3.300 2.490 2.490 2.490 . 0 0 "[ ]" 10
90 2 177 ASN HA 2 177 ASN HD22 . . 5.500 3.562 3.562 3.562 . 0 0 "[ ]" 10
91 2 177 ASN HB2 2 178 SER H . . 5.000 3.932 3.932 3.932 . 0 0 "[ ]" 10
92 2 177 ASN HB3 2 178 SER H . . 5.000 3.070 3.070 3.070 . 0 0 "[ ]" 10
93 2 178 SER HA 2 179 PRO QD . . 3.300 2.258 2.258 2.258 . 0 0 "[ ]" 10
94 2 179 PRO HA 2 180 LEU H . . 2.700 2.718 2.718 2.718 0.018 1 0 "[ ]" 10
95 2 179 PRO HB2 2 180 LEU H . . 5.500 2.075 2.075 2.075 . 0 0 "[ ]" 10
96 2 179 PRO HB3 2 180 LEU H . . 5.000 3.137 3.137 3.137 . 0 0 "[ ]" 10
stop_
save_
save_distance_constraint_statistics_11
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 11
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.018
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0088
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 22 PHE 0.002 0.002 1 0 "[ ]"
2 23 MET 0.000 0.000 . 0 "[ ]"
2 24 GLN 0.000 0.000 . 0 "[ ]"
2 25 THR 0.000 0.000 . 0 "[ ]"
2 26 ILE 0.002 0.002 1 0 "[ ]"
2 27 ARG 0.000 0.000 . 0 "[ ]"
2 28 LEU 0.000 0.000 . 0 "[ ]"
2 29 ALA 0.016 0.016 1 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 31 GLN 0.000 0.000 . 0 "[ ]"
2 32 GLN 0.000 0.000 . 0 "[ ]"
2 33 PHE 0.016 0.016 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 21 GLN O 2 25 THR H . . 2.400 2.030 2.030 2.030 . 0 0 "[ ]" 11
2 2 21 GLN O 2 25 THR N . . 3.200 2.945 2.945 2.945 . 0 0 "[ ]" 11
3 2 22 PHE O 2 26 ILE H . . 2.400 2.402 2.402 2.402 0.002 1 0 "[ ]" 11
4 2 22 PHE O 2 26 ILE N . . 3.200 3.183 3.183 3.183 . 0 0 "[ ]" 11
5 2 23 MET O 2 27 ARG H . . 2.400 2.314 2.314 2.314 . 0 0 "[ ]" 11
6 2 23 MET O 2 27 ARG N . . 3.200 3.185 3.185 3.185 . 0 0 "[ ]" 11
7 2 24 GLN O 2 28 LEU H . . 2.400 2.019 2.019 2.019 . 0 0 "[ ]" 11
8 2 24 GLN O 2 28 LEU N . . 3.200 2.866 2.866 2.866 . 0 0 "[ ]" 11
9 2 25 THR O 2 29 ALA H . . 2.400 2.358 2.358 2.358 . 0 0 "[ ]" 11
10 2 25 THR O 2 29 ALA N . . 3.200 3.145 3.145 3.145 . 0 0 "[ ]" 11
11 2 26 ILE O 2 30 VAL H . . 2.400 1.954 1.954 1.954 . 0 0 "[ ]" 11
12 2 26 ILE O 2 30 VAL N . . 3.200 2.857 2.857 2.857 . 0 0 "[ ]" 11
13 2 27 ARG O 2 31 GLN H . . 2.400 1.942 1.942 1.942 . 0 0 "[ ]" 11
14 2 27 ARG O 2 31 GLN N . . 3.200 2.695 2.695 2.695 . 0 0 "[ ]" 11
15 2 28 LEU O 2 32 GLN H . . 2.400 2.400 2.400 2.400 . 0 0 "[ ]" 11
16 2 28 LEU O 2 32 GLN N . . 3.200 2.924 2.924 2.924 . 0 0 "[ ]" 11
17 2 29 ALA O 2 33 PHE H . . 2.400 2.372 2.372 2.372 . 0 0 "[ ]" 11
18 2 29 ALA O 2 33 PHE N . . 3.200 3.216 3.216 3.216 0.016 1 0 "[ ]" 11
stop_
save_
save_distance_constraint_statistics_12
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 12
_Distance_constraint_stats_list.Constraint_count 26
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.023
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0058
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 92 GLN 0.000 0.000 . 0 "[ ]"
2 93 GLY 0.000 0.000 . 0 "[ ]"
2 94 LEU 0.000 0.000 . 0 "[ ]"
2 95 ARG 0.004 0.004 1 0 "[ ]"
2 96 ARG 0.012 0.012 1 0 "[ ]"
2 97 GLU 0.000 0.000 . 0 "[ ]"
2 98 TYR 0.000 0.000 . 0 "[ ]"
2 99 GLN 0.008 0.005 1 0 "[ ]"
2 100 GLN 0.012 0.012 1 0 "[ ]"
2 101 LEU 0.003 0.003 1 0 "[ ]"
2 102 TRP 0.000 0.000 . 0 "[ ]"
2 103 LEU 0.005 0.005 1 0 "[ ]"
2 104 ALA 0.000 0.000 . 0 "[ ]"
2 105 ALA 0.003 0.003 1 0 "[ ]"
2 106 PHE 0.000 0.000 . 0 "[ ]"
2 107 ALA 0.000 0.000 . 0 "[ ]"
2 108 ALA 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 92 GLN O 2 96 ARG H . . 2.400 2.202 2.202 2.202 . 0 0 "[ ]" 12
2 2 92 GLN O 2 96 ARG N . . 3.200 3.185 3.185 3.185 . 0 0 "[ ]" 12
3 2 93 GLY O 2 97 GLU H . . 2.400 2.208 2.208 2.208 . 0 0 "[ ]" 12
4 2 93 GLY O 2 97 GLU N . . 3.200 3.108 3.108 3.108 . 0 0 "[ ]" 12
5 2 94 LEU O 2 98 TYR H . . 2.400 1.883 1.883 1.883 . 0 0 "[ ]" 12
6 2 94 LEU O 2 98 TYR N . . 3.200 2.797 2.797 2.797 . 0 0 "[ ]" 12
7 2 95 ARG O 2 99 GLN H . . 2.400 2.257 2.257 2.257 . 0 0 "[ ]" 12
8 2 95 ARG O 2 99 GLN N . . 3.200 3.204 3.204 3.204 0.004 1 0 "[ ]" 12
9 2 96 ARG O 2 100 GLN H . . 2.400 2.309 2.309 2.309 . 0 0 "[ ]" 12
10 2 96 ARG O 2 100 GLN N . . 3.200 3.212 3.212 3.212 0.012 1 0 "[ ]" 12
11 2 97 GLU O 2 101 LEU H . . 2.400 1.734 1.734 1.734 . 0 0 "[ ]" 12
12 2 97 GLU O 2 101 LEU N . . 3.200 2.709 2.709 2.709 . 0 0 "[ ]" 12
13 2 98 TYR O 2 102 TRP H . . 2.400 1.830 1.830 1.830 . 0 0 "[ ]" 12
14 2 98 TYR O 2 102 TRP N . . 3.200 2.696 2.696 2.696 . 0 0 "[ ]" 12
15 2 99 GLN O 2 103 LEU H . . 2.400 2.255 2.255 2.255 . 0 0 "[ ]" 12
16 2 99 GLN O 2 103 LEU N . . 3.200 3.205 3.205 3.205 0.005 1 0 "[ ]" 12
17 2 100 GLN O 2 104 ALA H . . 2.400 1.920 1.920 1.920 . 0 0 "[ ]" 12
18 2 100 GLN O 2 104 ALA N . . 3.200 2.743 2.743 2.743 . 0 0 "[ ]" 12
19 2 101 LEU O 2 105 ALA H . . 2.400 2.247 2.247 2.247 . 0 0 "[ ]" 12
20 2 101 LEU O 2 105 ALA N . . 3.200 3.203 3.203 3.203 0.003 1 0 "[ ]" 12
21 2 102 TRP O 2 106 PHE H . . 2.400 2.050 2.050 2.050 . 0 0 "[ ]" 12
22 2 102 TRP O 2 106 PHE N . . 3.200 2.897 2.897 2.897 . 0 0 "[ ]" 12
23 2 103 LEU O 2 107 ALA H . . 2.400 1.984 1.984 1.984 . 0 0 "[ ]" 12
24 2 103 LEU O 2 107 ALA N . . 3.200 2.807 2.807 2.807 . 0 0 "[ ]" 12
25 2 104 ALA O 2 108 ALA H . . 2.400 2.202 2.202 2.202 . 0 0 "[ ]" 12
26 2 104 ALA O 2 108 ALA N . . 3.200 2.690 2.690 2.690 . 0 0 "[ ]" 12
stop_
save_
save_distance_constraint_statistics_13
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 13
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 130 HIS 0.000 0.000 . 0 "[ ]"
2 131 ALA 0.000 0.000 . 0 "[ ]"
2 132 PHE 0.000 0.000 . 0 "[ ]"
2 133 VAL 0.000 0.000 . 0 "[ ]"
2 134 GLU 0.000 0.000 . 0 "[ ]"
2 135 ARG 0.000 0.000 . 0 "[ ]"
2 136 LEU 0.000 0.000 . 0 "[ ]"
2 137 ASN 0.000 0.000 . 0 "[ ]"
2 138 ILE 0.000 0.000 . 0 "[ ]"
2 139 ALA 0.000 0.000 . 0 "[ ]"
2 140 LEU 0.000 0.000 . 0 "[ ]"
2 141 ASP 0.000 0.000 . 0 "[ ]"
2 142 ASN 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 130 HIS O 2 134 GLU H . . 2.400 2.082 2.082 2.082 . 0 0 "[ ]" 13
2 2 130 HIS O 2 134 GLU N . . 3.200 3.070 3.070 3.070 . 0 0 "[ ]" 13
3 2 131 ALA O 2 135 ARG H . . 2.400 1.807 1.807 1.807 . 0 0 "[ ]" 13
4 2 131 ALA O 2 135 ARG N . . 3.200 2.806 2.806 2.806 . 0 0 "[ ]" 13
5 2 132 PHE O 2 136 LEU H . . 2.400 1.856 1.856 1.856 . 0 0 "[ ]" 13
6 2 132 PHE O 2 136 LEU N . . 3.200 2.696 2.696 2.696 . 0 0 "[ ]" 13
7 2 133 VAL O 2 137 ASN H . . 2.400 2.121 2.121 2.121 . 0 0 "[ ]" 13
8 2 133 VAL O 2 137 ASN N . . 3.200 3.030 3.030 3.030 . 0 0 "[ ]" 13
9 2 134 GLU O 2 138 ILE H . . 2.400 2.231 2.231 2.231 . 0 0 "[ ]" 13
10 2 134 GLU O 2 138 ILE N . . 3.200 3.187 3.187 3.187 . 0 0 "[ ]" 13
11 2 135 ARG O 2 139 ALA H . . 2.400 1.724 1.724 1.724 . 0 0 "[ ]" 13
12 2 135 ARG O 2 139 ALA N . . 3.200 2.647 2.647 2.647 . 0 0 "[ ]" 13
13 2 136 LEU O 2 140 LEU H . . 2.400 1.946 1.946 1.946 . 0 0 "[ ]" 13
14 2 136 LEU O 2 140 LEU N . . 3.200 2.709 2.709 2.709 . 0 0 "[ ]" 13
15 2 137 ASN O 2 141 ASP H . . 2.400 1.799 1.799 1.799 . 0 0 "[ ]" 13
16 2 137 ASN O 2 141 ASP N . . 3.200 2.779 2.779 2.779 . 0 0 "[ ]" 13
17 2 138 ILE O 2 142 ASN H . . 2.400 2.052 2.052 2.052 . 0 0 "[ ]" 13
18 2 138 ILE O 2 142 ASN N . . 3.200 2.866 2.866 2.866 . 0 0 "[ ]" 13
stop_
save_
save_distance_constraint_statistics_14
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 14
_Distance_constraint_stats_list.Constraint_count 34
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.021
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0069
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 50 SER 0.000 0.000 . 0 "[ ]"
2 51 LEU 0.000 0.000 . 0 "[ ]"
2 52 VAL 0.000 0.000 . 0 "[ ]"
2 53 ALA 0.000 0.000 . 0 "[ ]"
2 54 SER 0.000 0.000 . 0 "[ ]"
2 55 LEU 0.012 0.012 1 0 "[ ]"
2 56 HIS 0.000 0.000 . 0 "[ ]"
2 57 HIS 0.000 0.000 . 0 "[ ]"
2 58 GLN 0.000 0.000 . 0 "[ ]"
2 59 GLN 0.012 0.012 1 0 "[ ]"
2 60 LEU 0.000 0.000 . 0 "[ ]"
2 61 ASP 0.000 0.000 . 0 "[ ]"
2 62 SER 0.008 0.008 1 0 "[ ]"
2 63 LEU 0.000 0.000 . 0 "[ ]"
2 64 ILE 0.000 0.000 . 0 "[ ]"
2 65 SER 0.000 0.000 . 0 "[ ]"
2 66 GLU 0.008 0.008 1 0 "[ ]"
2 67 ALA 0.000 0.000 . 0 "[ ]"
2 68 GLU 0.000 0.000 . 0 "[ ]"
2 69 THR 0.000 0.000 . 0 "[ ]"
2 70 ARG 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 50 SER O 2 54 SER H . . 2.400 1.949 1.949 1.949 . 0 0 "[ ]" 14
2 2 50 SER O 2 54 SER N . . 3.200 2.759 2.759 2.759 . 0 0 "[ ]" 14
3 2 51 LEU O 2 55 LEU H . . 2.400 1.891 1.891 1.891 . 0 0 "[ ]" 14
4 2 51 LEU O 2 55 LEU N . . 3.200 2.779 2.779 2.779 . 0 0 "[ ]" 14
5 2 52 VAL O 2 56 HIS H . . 2.400 1.726 1.726 1.726 . 0 0 "[ ]" 14
6 2 52 VAL O 2 56 HIS N . . 3.200 2.701 2.701 2.701 . 0 0 "[ ]" 14
7 2 53 ALA O 2 57 HIS H . . 2.400 2.105 2.105 2.105 . 0 0 "[ ]" 14
8 2 53 ALA O 2 57 HIS N . . 3.200 2.935 2.935 2.935 . 0 0 "[ ]" 14
9 2 54 SER O 2 58 GLN H . . 2.400 2.382 2.382 2.382 . 0 0 "[ ]" 14
10 2 54 SER O 2 58 GLN N . . 3.200 3.179 3.179 3.179 . 0 0 "[ ]" 14
11 2 55 LEU O 2 59 GLN H . . 2.400 2.254 2.254 2.254 . 0 0 "[ ]" 14
12 2 55 LEU O 2 59 GLN N . . 3.200 3.212 3.212 3.212 0.012 1 0 "[ ]" 14
13 2 56 HIS O 2 60 LEU H . . 2.400 1.694 1.694 1.694 . 0 0 "[ ]" 14
14 2 56 HIS O 2 60 LEU N . . 3.200 2.686 2.686 2.686 . 0 0 "[ ]" 14
15 2 57 HIS O 2 61 ASP H . . 2.400 2.073 2.073 2.073 . 0 0 "[ ]" 14
16 2 57 HIS O 2 61 ASP N . . 3.200 2.999 2.999 2.999 . 0 0 "[ ]" 14
17 2 58 GLN O 2 62 SER H . . 2.400 1.932 1.932 1.932 . 0 0 "[ ]" 14
18 2 58 GLN O 2 62 SER N . . 3.200 2.915 2.915 2.915 . 0 0 "[ ]" 14
19 2 59 GLN O 2 63 LEU H . . 2.400 1.895 1.895 1.895 . 0 0 "[ ]" 14
20 2 59 GLN O 2 63 LEU N . . 3.200 2.696 2.696 2.696 . 0 0 "[ ]" 14
21 2 60 LEU O 2 64 ILE H . . 2.400 1.877 1.877 1.877 . 0 0 "[ ]" 14
22 2 60 LEU O 2 64 ILE N . . 3.200 2.823 2.823 2.823 . 0 0 "[ ]" 14
23 2 61 ASP O 2 65 SER H . . 2.400 1.824 1.824 1.824 . 0 0 "[ ]" 14
24 2 61 ASP O 2 65 SER N . . 3.200 2.811 2.811 2.811 . 0 0 "[ ]" 14
25 2 62 SER O 2 66 GLU H . . 2.400 2.400 2.400 2.400 0.000 1 0 "[ ]" 14
26 2 62 SER O 2 66 GLU N . . 3.200 3.208 3.208 3.208 0.008 1 0 "[ ]" 14
27 2 63 LEU O 2 67 ALA H . . 2.400 2.293 2.293 2.293 . 0 0 "[ ]" 14
28 2 63 LEU O 2 67 ALA N . . 3.200 3.105 3.105 3.105 . 0 0 "[ ]" 14
29 2 64 ILE O 2 68 GLU H . . 2.400 1.928 1.928 1.928 . 0 0 "[ ]" 14
30 2 64 ILE O 2 68 GLU N . . 3.200 2.831 2.831 2.831 . 0 0 "[ ]" 14
31 2 65 SER O 2 69 THR H . . 2.400 2.248 2.248 2.248 . 0 0 "[ ]" 14
32 2 65 SER O 2 69 THR N . . 3.200 3.156 3.156 3.156 . 0 0 "[ ]" 14
33 2 66 GLU O 2 70 ARG H . . 2.400 1.799 1.799 1.799 . 0 0 "[ ]" 14
34 2 66 GLU O 2 70 ARG N . . 3.200 2.747 2.747 2.747 . 0 0 "[ ]" 14
stop_
save_
save_distance_constraint_statistics_15
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 15
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 3 LYS 0.000 0.000 . 0 "[ ]"
2 4 ASP 0.000 0.000 . 0 "[ ]"
2 5 LEU 0.000 0.000 . 0 "[ ]"
2 6 GLN 0.000 0.000 . 0 "[ ]"
2 7 ALA 0.000 0.000 . 0 "[ ]"
2 8 ILE 0.000 0.000 . 0 "[ ]"
2 9 LYS 0.000 0.000 . 0 "[ ]"
2 10 GLN 0.000 0.000 . 0 "[ ]"
2 11 GLU 0.000 0.000 . 0 "[ ]"
2 12 VAL 0.000 0.000 . 0 "[ ]"
2 13 SER 0.000 0.000 . 0 "[ ]"
2 14 GLN 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 3 LYS O 2 7 ALA H . . 2.400 1.795 1.795 1.795 . 0 0 "[ ]" 15
2 2 3 LYS O 2 7 ALA N . . 3.200 2.751 2.751 2.751 . 0 0 "[ ]" 15
3 2 4 ASP O 2 8 ILE H . . 2.400 1.962 1.962 1.962 . 0 0 "[ ]" 15
4 2 4 ASP O 2 8 ILE N . . 3.200 2.917 2.917 2.917 . 0 0 "[ ]" 15
5 2 5 LEU O 2 9 LYS H . . 2.400 1.777 1.777 1.777 . 0 0 "[ ]" 15
6 2 5 LEU O 2 9 LYS N . . 3.200 2.748 2.748 2.748 . 0 0 "[ ]" 15
7 2 6 GLN O 2 10 GLN H . . 2.400 2.029 2.029 2.029 . 0 0 "[ ]" 15
8 2 6 GLN O 2 10 GLN N . . 3.200 2.845 2.845 2.845 . 0 0 "[ ]" 15
9 2 7 ALA O 2 11 GLU H . . 2.400 1.904 1.904 1.904 . 0 0 "[ ]" 15
10 2 7 ALA O 2 11 GLU N . . 3.200 2.823 2.823 2.823 . 0 0 "[ ]" 15
11 2 8 ILE O 2 12 VAL H . . 2.400 1.871 1.871 1.871 . 0 0 "[ ]" 15
12 2 8 ILE O 2 12 VAL N . . 3.200 2.768 2.768 2.768 . 0 0 "[ ]" 15
13 2 9 LYS O 2 13 SER H . . 2.400 1.910 1.910 1.910 . 0 0 "[ ]" 15
14 2 9 LYS O 2 13 SER N . . 3.200 2.870 2.870 2.870 . 0 0 "[ ]" 15
15 2 10 GLN O 2 14 GLN H . . 2.400 2.174 2.174 2.174 . 0 0 "[ ]" 15
16 2 10 GLN O 2 14 GLN N . . 3.200 3.117 3.117 3.117 . 0 0 "[ ]" 15
stop_
save_
save_distance_constraint_statistics_16
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 16
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 165 GLU 0.000 0.000 . 0 "[ ]"
2 166 CYS 0.000 0.000 . 0 "[ ]"
2 167 GLN 0.000 0.000 . 0 "[ ]"
2 168 LYS 0.000 0.000 . 0 "[ ]"
2 169 LEU 0.000 0.000 . 0 "[ ]"
2 170 LEU 0.000 0.000 . 0 "[ ]"
2 171 GLN 0.000 0.000 . 0 "[ ]"
2 172 ALA 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 165 GLU O 2 169 LEU H . . 2.400 2.185 2.185 2.185 . 0 0 "[ ]" 16
2 2 165 GLU O 2 169 LEU N . . 3.200 2.933 2.933 2.933 . 0 0 "[ ]" 16
3 2 166 CYS O 2 170 LEU H . . 2.400 1.938 1.938 1.938 . 0 0 "[ ]" 16
4 2 166 CYS O 2 170 LEU N . . 3.200 2.849 2.849 2.849 . 0 0 "[ ]" 16
5 2 167 GLN O 2 171 GLN H . . 2.400 1.888 1.888 1.888 . 0 0 "[ ]" 16
6 2 167 GLN O 2 171 GLN N . . 3.200 2.829 2.829 2.829 . 0 0 "[ ]" 16
7 2 168 LYS O 2 172 ALA H . . 2.400 1.880 1.880 1.880 . 0 0 "[ ]" 16
8 2 168 LYS O 2 172 ALA N . . 3.200 2.743 2.743 2.743 . 0 0 "[ ]" 16
stop_
save_
save_distance_constraint_statistics_17
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 17
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.017
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0171
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 37 ALA 0.000 0.000 . 0 "[ ]"
2 38 LYS 0.000 0.000 . 0 "[ ]"
2 39 ASP 0.000 0.000 . 0 "[ ]"
2 40 LEU 0.000 0.000 . 0 "[ ]"
2 41 GLN 0.000 0.000 . 0 "[ ]"
2 42 ASP 0.017 0.017 1 0 "[ ]"
2 43 LEU 0.000 0.000 . 0 "[ ]"
2 44 LEU 0.000 0.000 . 0 "[ ]"
2 45 GLN 0.000 0.000 . 0 "[ ]"
2 46 TYR 0.017 0.017 1 0 "[ ]"
2 47 LEU 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 37 ALA O 2 41 GLN H . . 2.400 1.913 1.913 1.913 . 0 0 "[ ]" 17
2 2 37 ALA O 2 41 GLN N . . 3.200 2.821 2.821 2.821 . 0 0 "[ ]" 17
3 2 38 LYS O 2 42 ASP H . . 2.400 2.208 2.208 2.208 . 0 0 "[ ]" 17
4 2 38 LYS O 2 42 ASP N . . 3.200 3.155 3.155 3.155 . 0 0 "[ ]" 17
5 2 39 ASP O 2 43 LEU H . . 2.400 1.739 1.739 1.739 . 0 0 "[ ]" 17
6 2 39 ASP O 2 43 LEU N . . 3.200 2.702 2.702 2.702 . 0 0 "[ ]" 17
7 2 40 LEU O 2 44 LEU H . . 2.400 1.993 1.993 1.993 . 0 0 "[ ]" 17
8 2 40 LEU O 2 44 LEU N . . 3.200 2.707 2.707 2.707 . 0 0 "[ ]" 17
9 2 41 GLN O 2 45 GLN H . . 2.400 2.274 2.274 2.274 . 0 0 "[ ]" 17
10 2 41 GLN O 2 45 GLN N . . 3.200 3.196 3.196 3.196 . 0 0 "[ ]" 17
11 2 42 ASP O 2 46 TYR H . . 2.400 2.417 2.417 2.417 0.017 1 0 "[ ]" 17
12 2 42 ASP O 2 46 TYR N . . 3.200 2.649 2.649 2.649 . 0 0 "[ ]" 17
13 2 43 LEU O 2 47 LEU H . . 2.400 2.302 2.302 2.302 . 0 0 "[ ]" 17
14 2 43 LEU O 2 47 LEU N . . 3.200 3.184 3.184 3.184 . 0 0 "[ ]" 17
stop_
save_
save_distance_constraint_statistics_18
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 18
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.010
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0048
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 181 GLY 0.002 0.002 1 0 "[ ]"
2 182 ASP 0.007 0.007 1 0 "[ ]"
2 183 MET 0.000 0.000 . 0 "[ ]"
2 184 LEU 0.000 0.000 . 0 "[ ]"
2 185 ARG 0.002 0.002 1 0 "[ ]"
2 186 ALA 0.007 0.007 1 0 "[ ]"
2 187 CYS 0.000 0.000 . 0 "[ ]"
2 188 GLN 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 181 GLY O 2 185 ARG H . . 2.400 2.402 2.402 2.402 0.002 1 0 "[ ]" 18
2 2 181 GLY O 2 185 ARG N . . 3.200 3.052 3.052 3.052 . 0 0 "[ ]" 18
3 2 182 ASP O 2 186 ALA H . . 2.400 2.407 2.407 2.407 0.007 1 0 "[ ]" 18
4 2 182 ASP O 2 186 ALA N . . 3.200 3.007 3.007 3.007 . 0 0 "[ ]" 18
5 2 183 MET O 2 187 CYS H . . 2.400 2.093 2.093 2.093 . 0 0 "[ ]" 18
6 2 183 MET O 2 187 CYS N . . 3.200 2.994 2.994 2.994 . 0 0 "[ ]" 18
7 2 184 LEU O 2 188 GLN H . . 2.400 2.280 2.280 2.280 . 0 0 "[ ]" 18
8 2 184 LEU O 2 188 GLN N . . 3.200 2.925 2.925 2.925 . 0 0 "[ ]" 18
stop_
save_
save_distance_constraint_statistics_19
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 19
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.039
_Distance_constraint_stats_list.Viol_max 0.020
_Distance_constraint_stats_list.Viol_rms 0.0060
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0097
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
2 123 GLN 0.030 0.020 1 0 "[ ]"
2 124 GLY 0.001 0.001 1 0 "[ ]"
2 127 GLU 0.001 0.001 1 0 "[ ]"
2 153 ILE 0.000 0.000 . 0 "[ ]"
2 154 LEU 0.000 0.000 . 0 "[ ]"
2 155 ARG 0.008 0.008 1 0 "[ ]"
2 156 SER 0.000 0.000 . 0 "[ ]"
2 157 LEU 0.000 0.000 . 0 "[ ]"
2 158 ALA 0.000 0.000 . 0 "[ ]"
2 159 TYR 0.008 0.008 1 0 "[ ]"
2 160 SER 0.000 0.000 . 0 "[ ]"
2 161 ASN 0.010 0.010 1 0 "[ ]"
2 163 ASN 0.020 0.020 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 153 ILE O 2 157 LEU H . . 2.400 1.954 1.954 1.954 . 0 0 "[ ]" 19
2 2 153 ILE O 2 157 LEU N . . 3.200 2.910 2.910 2.910 . 0 0 "[ ]" 19
3 2 154 LEU O 2 158 ALA H . . 2.400 1.947 1.947 1.947 . 0 0 "[ ]" 19
4 2 154 LEU O 2 158 ALA N . . 3.200 2.700 2.700 2.700 . 0 0 "[ ]" 19
5 2 155 ARG O 2 159 TYR H . . 2.400 2.408 2.408 2.408 0.008 1 0 "[ ]" 19
6 2 155 ARG O 2 159 TYR N . . 3.200 3.111 3.111 3.111 . 0 0 "[ ]" 19
7 2 156 SER O 2 160 SER H . . 2.400 2.386 2.386 2.386 . 0 0 "[ ]" 19
8 2 156 SER O 2 160 SER N . . 3.200 2.616 2.616 2.616 . 0 0 "[ ]" 19
9 2 123 GLN H 2 161 ASN O . . 2.400 2.242 2.242 2.242 . 0 0 "[ ]" 19
10 2 123 GLN N 2 161 ASN O . . 3.200 3.210 3.210 3.210 0.010 1 0 "[ ]" 19
11 2 123 GLN O 2 163 ASN H . . 2.400 2.420 2.420 2.420 0.020 1 0 "[ ]" 19
12 2 123 GLN O 2 163 ASN N . . 3.200 3.096 3.096 3.096 . 0 0 "[ ]" 19
13 2 124 GLY O 2 127 GLU H . . 2.400 2.322 2.322 2.322 . 0 0 "[ ]" 19
14 2 124 GLY O 2 127 GLU N . . 3.200 3.201 3.201 3.201 0.001 1 0 "[ ]" 19
stop_
save_
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