NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452840 |
2xbd   |
4241 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2xbd
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 601
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 0.623
_Distance_constraint_stats_list.Viol_max 0.179
_Distance_constraint_stats_list.Viol_rms 0.0108
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0183
_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
1 1 THR 0.000 0.000 . 0 "[ ]"
1 2 GLY 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 1 0 "[ ]"
1 4 SER 0.189 0.166 1 0 "[ ]"
1 5 VAL 0.247 0.166 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 THR 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.000 0.000 . 0 "[ ]"
1 20 THR 0.001 0.001 1 0 "[ ]"
1 21 TYR 0.014 0.005 1 0 "[ ]"
1 22 SER 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.055 0.032 1 0 "[ ]"
1 24 SER 0.002 0.002 1 0 "[ ]"
1 25 GLY 0.000 0.000 . 0 "[ ]"
1 26 SER 0.007 0.007 1 0 "[ ]"
1 27 SER 0.007 0.007 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 TRP 0.010 0.007 1 0 "[ ]"
1 30 THR 0.002 0.002 1 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 32 ASN 0.005 0.005 1 0 "[ ]"
1 33 LEU 0.009 0.005 1 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 LEU 0.009 0.006 1 0 "[ ]"
1 36 ASN 0.008 0.006 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.000 0.000 . 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.004 0.002 1 0 "[ ]"
1 42 GLN 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.001 0.001 1 0 "[ ]"
1 44 SER 0.001 0.001 1 0 "[ ]"
1 45 TRP 0.001 0.001 1 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 THR 0.000 0.000 . 0 "[ ]"
1 51 GLY 0.000 0.000 . 0 "[ ]"
1 52 SER 0.000 0.000 . 0 "[ ]"
1 53 GLY 0.000 0.000 . 0 "[ ]"
1 54 SER 0.000 0.000 . 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.000 0.000 . 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.000 0.000 . 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.002 0.002 1 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.001 0.001 1 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.001 0.001 1 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.000 0.000 . 0 "[ ]"
1 74 ASN 0.002 0.002 1 0 "[ ]"
1 75 GLY 0.002 0.002 1 0 "[ ]"
1 76 SER 0.000 0.000 . 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.274 0.179 1 0 "[ ]"
1 79 THR 0.003 0.003 1 0 "[ ]"
1 80 PRO 0.000 0.000 . 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 ALA 0.023 0.008 1 0 "[ ]"
1 83 THR 0.035 0.022 1 0 "[ ]"
1 84 CYS 0.039 0.022 1 0 "[ ]"
1 85 ALA 0.002 0.002 1 0 "[ ]"
1 86 GLY 0.005 0.004 1 0 "[ ]"
1 87 SER 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 1 1 THR HA 1 2 GLY H 3.700 . 3.700 3.067 3.067 3.067 . 0 0 "[ ]" 1
2 1 2 GLY QA 1 3 CYS H 2.500 . 2.500 2.216 2.216 2.216 . 0 0 "[ ]" 1
3 1 2 GLY H 1 2 GLY QA 2.500 . 2.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
4 1 3 CYS HA 1 25 GLY HA3 4.510 . 4.510 3.996 3.996 3.996 . 0 0 "[ ]" 1
5 1 3 CYS HA 1 4 SER H 2.500 . 2.500 2.500 2.500 2.500 0.000 1 0 "[ ]" 1
6 1 3 CYS HB2 1 4 SER H 3.700 . 3.700 2.353 2.353 2.353 . 0 0 "[ ]" 1
7 1 3 CYS H 1 3 CYS HB3 4.080 . 4.080 3.071 3.071 3.071 . 0 0 "[ ]" 1
8 1 4 SER HA 1 5 VAL MG1 4.970 . 4.970 5.136 5.136 5.136 0.166 1 0 "[ ]" 1
9 1 4 SER HA 1 5 VAL MG2 4.510 . 4.510 2.826 2.826 2.826 . 0 0 "[ ]" 1
10 1 4 SER HA 1 5 VAL H 2.500 . 2.500 2.523 2.523 2.523 0.023 1 0 "[ ]" 1
11 1 4 SER HA 1 4 SER QB 2.500 . 2.500 2.168 2.168 2.168 . 0 0 "[ ]" 1
12 1 4 SER H 1 4 SER QB 3.700 . 3.700 3.263 3.263 3.263 . 0 0 "[ ]" 1
13 1 4 SER H 1 24 SER H 4.080 . 4.080 3.264 3.264 3.264 . 0 0 "[ ]" 1
14 1 4 SER H 1 23 VAL HA 5.500 . 5.500 4.012 4.012 4.012 . 0 0 "[ ]" 1
15 1 4 SER H 1 23 VAL MG1 4.510 . 4.510 2.511 2.511 2.511 . 0 0 "[ ]" 1
16 1 5 VAL HA 1 24 SER H 5.500 . 5.500 4.706 4.706 4.706 . 0 0 "[ ]" 1
17 1 5 VAL HA 1 6 THR H 2.500 . 2.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
18 1 5 VAL HA 1 23 VAL HA 3.040 . 3.040 2.809 2.809 2.809 . 0 0 "[ ]" 1
19 1 5 VAL HB 1 6 THR H 5.500 . 5.500 4.072 4.072 4.072 . 0 0 "[ ]" 1
20 1 5 VAL HB 1 23 VAL MG1 5.500 . 5.500 5.508 5.508 5.508 0.008 1 0 "[ ]" 1
21 1 5 VAL HB 1 23 VAL MG2 3.700 . 3.700 3.732 3.732 3.732 0.032 1 0 "[ ]" 1
22 1 5 VAL QG 1 6 THR H 3.040 . 3.040 2.892 2.892 2.892 . 0 0 "[ ]" 1
23 1 5 VAL MG1 1 84 CYS QB 3.700 . 3.700 3.655 3.655 3.655 . 0 0 "[ ]" 1
24 1 5 VAL MG2 1 84 CYS QB 4.080 . 4.080 1.954 1.954 1.954 . 0 0 "[ ]" 1
25 1 5 VAL MG1 1 84 CYS H 4.510 . 4.510 4.528 4.528 4.528 0.018 1 0 "[ ]" 1
26 1 5 VAL MG1 1 22 SER H 4.970 . 4.970 2.563 2.563 2.563 . 0 0 "[ ]" 1
27 1 5 VAL HA 1 5 VAL MG1 2.750 . 2.750 2.005 2.005 2.005 . 0 0 "[ ]" 1
28 1 5 VAL HA 1 5 VAL MG2 3.040 . 3.040 2.674 2.674 2.674 . 0 0 "[ ]" 1
29 1 5 VAL MG1 1 23 VAL HA 4.080 . 4.080 3.720 3.720 3.720 . 0 0 "[ ]" 1
30 1 5 VAL MG1 1 21 TYR QE 4.080 . 4.080 3.803 3.803 3.803 . 0 0 "[ ]" 1
31 1 5 VAL MG2 1 83 THR HA 2.500 . 2.500 2.486 2.486 2.486 . 0 0 "[ ]" 1
32 1 5 VAL H 1 5 VAL HB 4.080 . 4.080 3.026 3.026 3.026 . 0 0 "[ ]" 1
33 1 5 VAL H 1 5 VAL MG1 4.510 . 4.510 3.927 3.927 3.927 . 0 0 "[ ]" 1
34 1 5 VAL H 1 5 VAL MG2 3.040 . 3.040 2.222 2.222 2.222 . 0 0 "[ ]" 1
35 1 6 THR HA 1 7 ALA H 2.500 . 2.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
36 1 6 THR HB 1 7 ALA H 3.700 . 3.700 3.700 3.700 3.700 . 0 0 "[ ]" 1
37 1 6 THR HA 1 6 THR MG 3.040 . 3.040 2.142 2.142 2.142 . 0 0 "[ ]" 1
38 1 6 THR H 1 22 SER H 5.500 . 5.500 2.865 2.865 2.865 . 0 0 "[ ]" 1
39 1 6 THR H 1 6 THR HB 3.700 . 3.700 3.501 3.501 3.501 . 0 0 "[ ]" 1
40 1 6 THR H 1 6 THR MG 4.080 . 4.080 3.191 3.191 3.191 . 0 0 "[ ]" 1
41 1 6 THR H 1 23 VAL HA 5.500 . 5.500 3.535 3.535 3.535 . 0 0 "[ ]" 1
42 1 7 ALA HA 1 8 THR H 2.500 . 2.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
43 1 7 ALA HA 1 19 VAL MG1 4.970 . 4.970 3.491 3.491 3.491 . 0 0 "[ ]" 1
44 1 7 ALA HA 1 21 TYR QD 4.510 . 4.510 3.936 3.936 3.936 . 0 0 "[ ]" 1
45 1 7 ALA HA 1 21 TYR QE 5.500 . 5.500 4.592 4.592 4.592 . 0 0 "[ ]" 1
46 1 7 ALA H 1 7 ALA MB 2.500 . 2.500 2.415 2.415 2.415 . 0 0 "[ ]" 1
47 1 8 THR HA 1 9 ARG H 2.500 . 2.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
48 1 8 THR MG 1 9 ARG H 3.700 . 3.700 2.489 2.489 2.489 . 0 0 "[ ]" 1
49 1 8 THR HA 1 8 THR MG 2.500 . 2.500 1.911 1.911 1.911 . 0 0 "[ ]" 1
50 1 8 THR H 1 8 THR HB 3.700 . 3.700 3.186 3.186 3.186 . 0 0 "[ ]" 1
51 1 8 THR H 1 20 THR H 4.510 . 4.510 2.518 2.518 2.518 . 0 0 "[ ]" 1
52 1 8 THR H 1 19 VAL MG1 4.080 . 4.080 3.354 3.354 3.354 . 0 0 "[ ]" 1
53 1 9 ARG HA 1 20 THR H 4.970 . 4.970 3.954 3.954 3.954 . 0 0 "[ ]" 1
54 1 9 ARG HA 1 19 VAL MG1 4.080 . 4.080 3.638 3.638 3.638 . 0 0 "[ ]" 1
55 1 9 ARG HA 1 19 VAL MG2 4.080 . 4.080 4.078 4.078 4.078 . 0 0 "[ ]" 1
56 1 9 ARG HB3 1 10 ALA H 4.510 . 4.510 3.520 3.520 3.520 . 0 0 "[ ]" 1
57 1 9 ARG QD 1 10 ALA H 4.970 . 4.970 4.172 4.172 4.172 . 0 0 "[ ]" 1
58 1 9 ARG HA 1 9 ARG QD 3.350 . 3.350 2.985 2.985 2.985 . 0 0 "[ ]" 1
59 1 9 ARG HE 1 17 PHE QD 5.500 . 5.500 4.941 4.941 4.941 . 0 0 "[ ]" 1
60 1 9 ARG HB3 1 9 ARG HE 4.080 . 4.080 2.135 2.135 2.135 . 0 0 "[ ]" 1
61 1 9 ARG QD 1 9 ARG HE 2.750 . 2.750 2.361 2.361 2.361 . 0 0 "[ ]" 1
62 1 9 ARG HE 1 9 ARG QG 5.500 . 5.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
63 1 9 ARG H 1 9 ARG HB3 4.080 . 4.080 3.634 3.634 3.634 . 0 0 "[ ]" 1
64 1 9 ARG H 1 9 ARG QG 4.970 . 4.970 2.978 2.978 2.978 . 0 0 "[ ]" 1
65 1 10 ALA HA 1 11 GLU H 4.510 . 4.510 3.553 3.553 3.553 . 0 0 "[ ]" 1
66 1 10 ALA MB 1 11 GLU H 2.500 . 2.500 1.994 1.994 1.994 . 0 0 "[ ]" 1
67 1 10 ALA MB 1 18 ASN HB2 3.350 . 3.350 3.204 3.204 3.204 . 0 0 "[ ]" 1
68 1 10 ALA MB 1 18 ASN HD21 4.970 . 4.970 3.912 3.912 3.912 . 0 0 "[ ]" 1
69 1 10 ALA MB 1 18 ASN H 5.500 . 5.500 4.812 4.812 4.812 . 0 0 "[ ]" 1
70 1 10 ALA MB 1 20 THR H 5.500 . 5.500 4.992 4.992 4.992 . 0 0 "[ ]" 1
71 1 10 ALA H 1 10 ALA MB 3.040 . 3.040 2.214 2.214 2.214 . 0 0 "[ ]" 1
72 1 10 ALA H 1 11 GLU H 4.970 . 4.970 2.940 2.940 2.940 . 0 0 "[ ]" 1
73 1 10 ALA H 1 19 VAL HA 4.080 . 4.080 3.498 3.498 3.498 . 0 0 "[ ]" 1
74 1 10 ALA H 1 19 VAL MG2 5.500 . 5.500 4.903 4.903 4.903 . 0 0 "[ ]" 1
75 1 11 GLU HA 1 12 GLU H 2.500 . 2.500 2.276 2.276 2.276 . 0 0 "[ ]" 1
76 1 11 GLU HB3 1 12 GLU H 4.080 . 4.080 2.972 2.972 2.972 . 0 0 "[ ]" 1
77 1 11 GLU HB3 1 13 TRP HE1 5.500 . 5.500 4.950 4.950 4.950 . 0 0 "[ ]" 1
78 1 11 GLU HB2 1 13 TRP HH2 4.970 . 4.970 2.594 2.594 2.594 . 0 0 "[ ]" 1
79 1 11 GLU HB2 1 13 TRP HZ3 4.970 . 4.970 2.797 2.797 2.797 . 0 0 "[ ]" 1
80 1 11 GLU HB2 1 18 ASN HD21 4.080 . 4.080 3.203 3.203 3.203 . 0 0 "[ ]" 1
81 1 11 GLU HB2 1 18 ASN H 5.500 . 5.500 3.950 3.950 3.950 . 0 0 "[ ]" 1
82 1 11 GLU QG 1 13 TRP HH2 5.500 . 5.500 3.626 3.626 3.626 . 0 0 "[ ]" 1
83 1 11 GLU H 1 11 GLU HA 3.040 . 3.040 2.982 2.982 2.982 . 0 0 "[ ]" 1
84 1 11 GLU H 1 11 GLU HB2 3.350 . 3.350 2.566 2.566 2.566 . 0 0 "[ ]" 1
85 1 11 GLU H 1 11 GLU QG 3.700 . 3.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
86 1 11 GLU H 1 12 GLU H 5.500 . 5.500 4.566 4.566 4.566 . 0 0 "[ ]" 1
87 1 11 GLU H 1 18 ASN HB2 3.700 . 3.700 2.529 2.529 2.529 . 0 0 "[ ]" 1
88 1 11 GLU H 1 18 ASN HD21 5.500 . 5.500 3.847 3.847 3.847 . 0 0 "[ ]" 1
89 1 11 GLU H 1 18 ASN H 5.500 . 5.500 3.927 3.927 3.927 . 0 0 "[ ]" 1
90 1 12 GLU HA 1 17 PHE HA 3.040 . 3.040 2.568 2.568 2.568 . 0 0 "[ ]" 1
91 1 12 GLU HA 1 13 TRP H 3.040 . 3.040 2.197 2.197 2.197 . 0 0 "[ ]" 1
92 1 13 TRP HA 1 14 SER H 3.350 . 3.350 2.722 2.722 2.722 . 0 0 "[ ]" 1
93 1 13 TRP HB3 1 15 ASP H 4.970 . 4.970 2.480 2.480 2.480 . 0 0 "[ ]" 1
94 1 13 TRP HB2 1 16 ARG H 4.080 . 4.080 2.874 2.874 2.874 . 0 0 "[ ]" 1
95 1 13 TRP HA 1 13 TRP HD1 4.080 . 4.080 2.949 2.949 2.949 . 0 0 "[ ]" 1
96 1 13 TRP HB3 1 13 TRP HD1 3.350 . 3.350 2.686 2.686 2.686 . 0 0 "[ ]" 1
97 1 13 TRP HE3 1 17 PHE HA 3.040 . 3.040 2.800 2.800 2.800 . 0 0 "[ ]" 1
98 1 13 TRP HE3 1 18 ASN H 5.500 . 5.500 3.319 3.319 3.319 . 0 0 "[ ]" 1
99 1 13 TRP HB2 1 13 TRP HE3 3.350 . 3.350 2.575 2.575 2.575 . 0 0 "[ ]" 1
100 1 13 TRP HH2 1 18 ASN HD22 4.080 . 4.080 2.637 2.637 2.637 . 0 0 "[ ]" 1
101 1 13 TRP H 1 17 PHE HA 4.510 . 4.510 2.707 2.707 2.707 . 0 0 "[ ]" 1
102 1 13 TRP H 1 17 PHE QB 5.500 . 5.500 3.543 3.543 3.543 . 0 0 "[ ]" 1
103 1 13 TRP H 1 16 ARG H 5.500 . 5.500 3.719 3.719 3.719 . 0 0 "[ ]" 1
104 1 13 TRP H 1 13 TRP HE3 3.700 . 3.700 2.745 2.745 2.745 . 0 0 "[ ]" 1
105 1 13 TRP HZ3 1 17 PHE HA 4.970 . 4.970 3.989 3.989 3.989 . 0 0 "[ ]" 1
106 1 13 TRP HZ3 1 18 ASN H 4.970 . 4.970 2.864 2.864 2.864 . 0 0 "[ ]" 1
107 1 14 SER QB 1 15 ASP H 3.700 . 3.700 3.446 3.446 3.446 . 0 0 "[ ]" 1
108 1 15 ASP HA 1 16 ARG H 4.510 . 4.510 3.225 3.225 3.225 . 0 0 "[ ]" 1
109 1 15 ASP HA 1 15 ASP HB2 2.750 . 2.750 2.544 2.544 2.544 . 0 0 "[ ]" 1
110 1 15 ASP H 1 16 ARG H 3.040 . 3.040 1.919 1.919 1.919 . 0 0 "[ ]" 1
111 1 16 ARG HA 1 17 PHE QD 4.080 . 4.080 3.088 3.088 3.088 . 0 0 "[ ]" 1
112 1 16 ARG HA 1 17 PHE H 2.500 . 2.500 2.500 2.500 2.500 . 0 0 "[ ]" 1
113 1 16 ARG HA 1 73 LYS H 2.750 . 2.750 2.201 2.201 2.201 . 0 0 "[ ]" 1
114 1 16 ARG HA 1 72 MET HA 3.040 . 3.040 2.457 2.457 2.457 . 0 0 "[ ]" 1
115 1 16 ARG HB3 1 17 PHE H 5.500 . 5.500 3.650 3.650 3.650 . 0 0 "[ ]" 1
116 1 16 ARG QD 1 70 THR MG 2.750 . 2.750 2.417 2.417 2.417 . 0 0 "[ ]" 1
117 1 16 ARG HB3 1 16 ARG HE 5.500 . 5.500 4.426 4.426 4.426 . 0 0 "[ ]" 1
118 1 16 ARG HE 1 16 ARG QG 4.510 . 4.510 2.277 2.277 2.277 . 0 0 "[ ]" 1
119 1 16 ARG HE 1 70 THR MG 4.970 . 4.970 4.648 4.648 4.648 . 0 0 "[ ]" 1
120 1 17 PHE HA 1 17 PHE QB 2.500 . 2.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
121 1 17 PHE HA 1 18 ASN H 2.500 . 2.500 2.217 2.217 2.217 . 0 0 "[ ]" 1
122 1 17 PHE QB 1 18 ASN H 3.700 . 3.700 3.124 3.124 3.124 . 0 0 "[ ]" 1
123 1 17 PHE HA 1 17 PHE QD 4.970 . 4.970 3.707 3.707 3.707 . 0 0 "[ ]" 1
124 1 17 PHE QD 1 18 ASN H 5.500 . 5.500 4.021 4.021 4.021 . 0 0 "[ ]" 1
125 1 17 PHE QD 1 19 VAL MG1 4.510 . 4.510 4.037 4.037 4.037 . 0 0 "[ ]" 1
126 1 17 PHE QD 1 19 VAL MG2 2.500 . 2.500 2.022 2.022 2.022 . 0 0 "[ ]" 1
127 1 17 PHE QD 1 71 VAL MG2 4.970 . 4.970 4.295 4.295 4.295 . 0 0 "[ ]" 1
128 1 17 PHE QE 1 79 THR MG 4.080 . 4.080 1.921 1.921 1.921 . 0 0 "[ ]" 1
129 1 17 PHE QE 1 19 VAL MG1 4.510 . 4.510 3.505 3.505 3.505 . 0 0 "[ ]" 1
130 1 17 PHE QE 1 19 VAL MG2 2.500 . 2.500 1.936 1.936 1.936 . 0 0 "[ ]" 1
131 1 17 PHE QE 1 71 VAL MG2 4.080 . 4.080 2.960 2.960 2.960 . 0 0 "[ ]" 1
132 1 17 PHE H 1 17 PHE QB 5.500 . 5.500 3.153 3.153 3.153 . 0 0 "[ ]" 1
133 1 17 PHE H 1 17 PHE QD 3.700 . 3.700 2.764 2.764 2.764 . 0 0 "[ ]" 1
134 1 17 PHE H 1 70 THR MG 4.970 . 4.970 3.772 3.772 3.772 . 0 0 "[ ]" 1
135 1 17 PHE H 1 71 VAL H 4.080 . 4.080 3.513 3.513 3.513 . 0 0 "[ ]" 1
136 1 17 PHE HZ 1 39 GLN QE 3.700 . 3.700 2.678 2.678 2.678 . 0 0 "[ ]" 1
137 1 17 PHE HZ 1 19 VAL MG2 4.510 . 4.510 3.817 3.817 3.817 . 0 0 "[ ]" 1
138 1 17 PHE HZ 1 71 VAL MG2 4.510 . 4.510 3.114 3.114 3.114 . 0 0 "[ ]" 1
139 1 18 ASN HA 1 70 THR HA 3.040 . 3.040 2.441 2.441 2.441 . 0 0 "[ ]" 1
140 1 18 ASN HA 1 19 VAL H 2.500 . 2.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
141 1 18 ASN HA 1 69 VAL H 5.500 . 5.500 4.934 4.934 4.934 . 0 0 "[ ]" 1
142 1 18 ASN HA 1 71 VAL H 5.500 . 5.500 3.302 3.302 3.302 . 0 0 "[ ]" 1
143 1 18 ASN HB3 1 19 VAL H 4.510 . 4.510 2.758 2.758 2.758 . 0 0 "[ ]" 1
144 1 18 ASN HB2 1 18 ASN HD21 3.350 . 3.350 2.628 2.628 2.628 . 0 0 "[ ]" 1
145 1 18 ASN H 1 18 ASN HB2 3.350 . 3.350 2.242 2.242 2.242 . 0 0 "[ ]" 1
146 1 19 VAL HA 1 20 THR H 2.500 . 2.500 2.354 2.354 2.354 . 0 0 "[ ]" 1
147 1 19 VAL HB 1 20 THR H 5.500 . 5.500 3.585 3.585 3.585 . 0 0 "[ ]" 1
148 1 19 VAL HB 1 69 VAL H 5.500 . 5.500 2.986 2.986 2.986 . 0 0 "[ ]" 1
149 1 19 VAL MG1 1 20 THR H 3.350 . 3.350 2.161 2.161 2.161 . 0 0 "[ ]" 1
150 1 19 VAL MG2 1 20 THR H 4.510 . 4.510 4.060 4.060 4.060 . 0 0 "[ ]" 1
151 1 19 VAL HA 1 19 VAL MG1 3.040 . 3.040 2.154 2.154 2.154 . 0 0 "[ ]" 1
152 1 19 VAL HA 1 19 VAL MG2 3.040 . 3.040 2.477 2.477 2.477 . 0 0 "[ ]" 1
153 1 19 VAL MG1 1 21 TYR QD 3.700 . 3.700 2.705 2.705 2.705 . 0 0 "[ ]" 1
154 1 19 VAL MG1 1 21 TYR QE 2.750 . 2.750 1.919 1.919 1.919 . 0 0 "[ ]" 1
155 1 19 VAL MG2 1 21 TYR QE 4.970 . 4.970 2.828 2.828 2.828 . 0 0 "[ ]" 1
156 1 19 VAL MG1 1 21 TYR HH 4.080 . 4.080 3.713 3.713 3.713 . 0 0 "[ ]" 1
157 1 19 VAL MG2 1 21 TYR HH 4.970 . 4.970 4.726 4.726 4.726 . 0 0 "[ ]" 1
158 1 19 VAL MG2 1 71 VAL MG2 3.040 . 3.040 2.408 2.408 2.408 . 0 0 "[ ]" 1
159 1 19 VAL H 1 70 THR HA 4.510 . 4.510 3.472 3.472 3.472 . 0 0 "[ ]" 1
160 1 19 VAL H 1 19 VAL HB 3.700 . 3.700 2.899 2.899 2.899 . 0 0 "[ ]" 1
161 1 19 VAL H 1 19 VAL MG1 4.970 . 4.970 3.964 3.964 3.964 . 0 0 "[ ]" 1
162 1 19 VAL H 1 19 VAL MG2 4.080 . 4.080 2.595 2.595 2.595 . 0 0 "[ ]" 1
163 1 19 VAL H 1 69 VAL QG 4.080 . 4.080 3.156 3.156 3.156 . 0 0 "[ ]" 1
164 1 19 VAL H 1 69 VAL H 4.080 . 4.080 2.961 2.961 2.961 . 0 0 "[ ]" 1
165 1 20 THR HA 1 69 VAL H 5.500 . 5.500 3.811 3.811 3.811 . 0 0 "[ ]" 1
166 1 20 THR HA 1 21 TYR H 4.510 . 4.510 2.288 2.288 2.288 . 0 0 "[ ]" 1
167 1 20 THR HB 1 21 TYR H 5.500 . 5.500 4.363 4.363 4.363 . 0 0 "[ ]" 1
168 1 20 THR HA 1 20 THR MG 3.040 . 3.040 2.187 2.187 2.187 . 0 0 "[ ]" 1
169 1 20 THR MG 1 45 TRP HE1 4.970 . 4.970 4.044 4.044 4.044 . 0 0 "[ ]" 1
170 1 20 THR MG 1 45 TRP HZ2 4.510 . 4.510 4.509 4.509 4.509 . 0 0 "[ ]" 1
171 1 20 THR MG 1 21 TYR H 3.350 . 3.350 3.351 3.351 3.351 0.001 1 0 "[ ]" 1
172 1 20 THR H 1 20 THR HB 3.350 . 3.350 2.869 2.869 2.869 . 0 0 "[ ]" 1
173 1 20 THR H 1 20 THR MG 4.970 . 4.970 3.936 3.936 3.936 . 0 0 "[ ]" 1
174 1 21 TYR HA 1 22 SER H 2.500 . 2.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
175 1 21 TYR HB2 1 67 PHE H 5.500 . 5.500 4.257 4.257 4.257 . 0 0 "[ ]" 1
176 1 21 TYR HB3 1 22 SER H 4.510 . 4.510 3.188 3.188 3.188 . 0 0 "[ ]" 1
177 1 21 TYR QD 1 82 ALA MB 2.750 . 2.750 1.896 1.896 1.896 0.004 1 0 "[ ]" 1
178 1 21 TYR QE 1 82 ALA MB 2.500 . 2.500 1.895 1.895 1.895 0.005 1 0 "[ ]" 1
179 1 21 TYR QE 1 82 ALA H 5.500 . 5.500 2.251 2.251 2.251 . 0 0 "[ ]" 1
180 1 21 TYR QE 1 33 LEU MD1 3.350 . 3.350 3.354 3.354 3.354 0.004 1 0 "[ ]" 1
181 1 21 TYR QE 1 33 LEU MD2 3.700 . 3.700 3.036 3.036 3.036 . 0 0 "[ ]" 1
182 1 21 TYR H 1 21 TYR QE 5.500 . 5.500 4.720 4.720 4.720 . 0 0 "[ ]" 1
183 1 21 TYR HH 1 82 ALA MB 4.080 . 4.080 3.583 3.583 3.583 . 0 0 "[ ]" 1
184 1 21 TYR HH 1 33 LEU MD2 3.700 . 3.700 2.783 2.783 2.783 . 0 0 "[ ]" 1
185 1 21 TYR HH 1 33 LEU MD1 4.080 . 4.080 3.951 3.951 3.951 . 0 0 "[ ]" 1
186 1 21 TYR HH 1 69 VAL QG 5.500 . 5.500 4.586 4.586 4.586 . 0 0 "[ ]" 1
187 1 21 TYR H 1 21 TYR HB2 3.700 . 3.700 2.318 2.318 2.318 . 0 0 "[ ]" 1
188 1 21 TYR H 1 21 TYR QD 3.700 . 3.700 2.561 2.561 2.561 . 0 0 "[ ]" 1
189 1 22 SER HA 1 66 THR HA 2.500 . 2.500 2.294 2.294 2.294 . 0 0 "[ ]" 1
190 1 22 SER HA 1 23 VAL H 2.500 . 2.500 2.420 2.420 2.420 . 0 0 "[ ]" 1
191 1 22 SER HA 1 22 SER QB 3.350 . 3.350 2.199 2.199 2.199 . 0 0 "[ ]" 1
192 1 22 SER H 1 22 SER QB 3.350 . 3.350 3.141 3.141 3.141 . 0 0 "[ ]" 1
193 1 23 VAL HA 1 24 SER H 2.500 . 2.500 2.281 2.281 2.281 . 0 0 "[ ]" 1
194 1 23 VAL HB 1 29 TRP HE1 4.080 . 4.080 3.204 3.204 3.204 . 0 0 "[ ]" 1
195 1 23 VAL MG2 1 67 PHE QD 4.970 . 4.970 4.646 4.646 4.646 . 0 0 "[ ]" 1
196 1 23 VAL MG2 1 67 PHE QE 5.500 . 5.500 3.150 3.150 3.150 . 0 0 "[ ]" 1
197 1 23 VAL MG2 1 67 PHE HZ 4.510 . 4.510 4.512 4.512 4.512 0.002 1 0 "[ ]" 1
198 1 23 VAL MG1 1 24 SER H 3.350 . 3.350 1.898 1.898 1.898 0.002 1 0 "[ ]" 1
199 1 23 VAL MG2 1 24 SER H 5.500 . 5.500 3.877 3.877 3.877 . 0 0 "[ ]" 1
200 1 23 VAL HA 1 23 VAL MG1 2.500 . 2.500 2.378 2.378 2.378 . 0 0 "[ ]" 1
201 1 23 VAL HA 1 23 VAL MG2 2.750 . 2.750 2.308 2.308 2.308 . 0 0 "[ ]" 1
202 1 23 VAL MG1 1 29 TRP HD1 2.750 . 2.750 2.757 2.757 2.757 0.007 1 0 "[ ]" 1
203 1 23 VAL MG2 1 29 TRP HD1 5.500 . 5.500 4.468 4.468 4.468 . 0 0 "[ ]" 1
204 1 23 VAL MG1 1 29 TRP HE1 4.080 . 4.080 3.960 3.960 3.960 . 0 0 "[ ]" 1
205 1 23 VAL MG2 1 29 TRP HE1 5.500 . 5.500 4.412 4.412 4.412 . 0 0 "[ ]" 1
206 1 23 VAL MG1 1 29 TRP HE3 5.500 . 5.500 4.916 4.916 4.916 . 0 0 "[ ]" 1
207 1 23 VAL MG2 1 29 TRP HE3 4.970 . 4.970 4.108 4.108 4.108 . 0 0 "[ ]" 1
208 1 23 VAL MG2 1 29 TRP HZ2 4.970 . 4.970 4.568 4.568 4.568 . 0 0 "[ ]" 1
209 1 23 VAL MG1 1 26 SER QB 5.500 . 5.500 4.632 4.632 4.632 . 0 0 "[ ]" 1
210 1 23 VAL MG1 1 26 SER H 4.970 . 4.970 3.620 3.620 3.620 . 0 0 "[ ]" 1
211 1 23 VAL H 1 66 THR HA 4.970 . 4.970 3.598 3.598 3.598 . 0 0 "[ ]" 1
212 1 23 VAL H 1 23 VAL HB 3.040 . 3.040 2.825 2.825 2.825 . 0 0 "[ ]" 1
213 1 23 VAL H 1 23 VAL MG1 5.500 . 5.500 3.919 3.919 3.919 . 0 0 "[ ]" 1
214 1 23 VAL H 1 23 VAL MG2 3.040 . 3.040 3.044 3.044 3.044 0.004 1 0 "[ ]" 1
215 1 24 SER HA 1 25 GLY H 2.750 . 2.750 2.688 2.688 2.688 . 0 0 "[ ]" 1
216 1 24 SER QB 1 25 GLY H 3.700 . 3.700 2.179 2.179 2.179 . 0 0 "[ ]" 1
217 1 24 SER HA 1 24 SER QB 2.750 . 2.750 2.171 2.171 2.171 . 0 0 "[ ]" 1
218 1 24 SER H 1 24 SER QB 4.080 . 4.080 3.072 3.072 3.072 . 0 0 "[ ]" 1
219 1 25 GLY HA3 1 26 SER H 3.700 . 3.700 2.839 2.839 2.839 . 0 0 "[ ]" 1
220 1 25 GLY H 1 26 SER H 4.080 . 4.080 3.167 3.167 3.167 . 0 0 "[ ]" 1
221 1 26 SER HA 1 28 ALA H 5.500 . 5.500 4.207 4.207 4.207 . 0 0 "[ ]" 1
222 1 26 SER HA 1 27 SER H 2.500 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 1
223 1 26 SER HA 1 26 SER QB 3.700 . 3.700 2.466 2.466 2.466 . 0 0 "[ ]" 1
224 1 26 SER QB 1 29 TRP HD1 4.080 . 4.080 3.887 3.887 3.887 . 0 0 "[ ]" 1
225 1 26 SER H 1 26 SER QB 3.350 . 3.350 2.953 2.953 2.953 . 0 0 "[ ]" 1
226 1 26 SER H 1 29 TRP HE1 5.500 . 5.500 5.500 5.500 5.500 0.000 1 0 "[ ]" 1
227 1 27 SER HA 1 28 ALA H 4.970 . 4.970 3.466 3.466 3.466 . 0 0 "[ ]" 1
228 1 27 SER QB 1 29 TRP HD1 4.970 . 4.970 4.359 4.359 4.359 . 0 0 "[ ]" 1
229 1 27 SER HA 1 27 SER QB 3.040 . 3.040 2.180 2.180 2.180 . 0 0 "[ ]" 1
230 1 27 SER H 1 28 ALA H 3.040 . 3.040 2.108 2.108 2.108 . 0 0 "[ ]" 1
231 1 28 ALA HA 1 60 PRO HG3 5.500 . 5.500 3.017 3.017 3.017 . 0 0 "[ ]" 1
232 1 28 ALA HA 1 29 TRP H 2.500 . 2.500 2.431 2.431 2.431 . 0 0 "[ ]" 1
233 1 28 ALA MB 1 29 TRP H 3.700 . 3.700 3.698 3.698 3.698 . 0 0 "[ ]" 1
234 1 28 ALA H 1 28 ALA MB 3.040 . 3.040 2.252 2.252 2.252 . 0 0 "[ ]" 1
235 1 28 ALA H 1 29 TRP HD1 5.500 . 5.500 4.008 4.008 4.008 . 0 0 "[ ]" 1
236 1 28 ALA H 1 29 TRP H 4.970 . 4.970 3.884 3.884 3.884 . 0 0 "[ ]" 1
237 1 29 TRP HA 1 30 THR H 2.500 . 2.500 2.502 2.502 2.502 0.002 1 0 "[ ]" 1
238 1 29 TRP HB2 1 30 THR H 3.700 . 3.700 2.336 2.336 2.336 . 0 0 "[ ]" 1
239 1 29 TRP HA 1 29 TRP HB2 3.040 . 3.040 2.577 2.577 2.577 . 0 0 "[ ]" 1
240 1 29 TRP HB3 1 29 TRP HD1 2.750 . 2.750 2.554 2.554 2.554 . 0 0 "[ ]" 1
241 1 29 TRP HE1 1 65 ASN HA 2.750 . 2.750 2.523 2.523 2.523 . 0 0 "[ ]" 1
242 1 29 TRP HE1 1 65 ASN HB3 4.510 . 4.510 2.129 2.129 2.129 . 0 0 "[ ]" 1
243 1 29 TRP HE1 1 60 PRO HB3 4.970 . 4.970 4.306 4.306 4.306 . 0 0 "[ ]" 1
244 1 29 TRP HE1 1 60 PRO HG3 4.970 . 4.970 4.790 4.790 4.790 . 0 0 "[ ]" 1
245 1 29 TRP HE3 1 30 THR HA 2.750 . 2.750 2.587 2.587 2.587 . 0 0 "[ ]" 1
246 1 29 TRP HE3 1 30 THR H 5.500 . 5.500 3.042 3.042 3.042 . 0 0 "[ ]" 1
247 1 29 TRP HE3 1 31 VAL QG 2.500 . 2.500 2.286 2.286 2.286 . 0 0 "[ ]" 1
248 1 29 TRP HE3 1 31 VAL H 3.700 . 3.700 2.020 2.020 2.020 . 0 0 "[ ]" 1
249 1 29 TRP HE3 1 58 VAL MG1 4.510 . 4.510 4.504 4.504 4.504 . 0 0 "[ ]" 1
250 1 29 TRP HB2 1 29 TRP HE3 3.350 . 3.350 2.840 2.840 2.840 . 0 0 "[ ]" 1
251 1 29 TRP HH2 1 47 ALA MB 2.750 . 2.750 2.635 2.635 2.635 . 0 0 "[ ]" 1
252 1 29 TRP HH2 1 58 VAL MG1 3.040 . 3.040 2.687 2.687 2.687 . 0 0 "[ ]" 1
253 1 29 TRP H 1 60 PRO HG3 4.080 . 4.080 2.704 2.704 2.704 . 0 0 "[ ]" 1
254 1 29 TRP H 1 29 TRP HD1 3.700 . 3.700 3.377 3.377 3.377 . 0 0 "[ ]" 1
255 1 29 TRP HZ2 1 47 ALA MB 5.500 . 5.500 3.859 3.859 3.859 . 0 0 "[ ]" 1
256 1 29 TRP HZ2 1 65 ASN HA 2.500 . 2.500 2.436 2.436 2.436 . 0 0 "[ ]" 1
257 1 29 TRP HZ3 1 47 ALA MB 5.500 . 5.500 4.209 4.209 4.209 . 0 0 "[ ]" 1
258 1 29 TRP HZ3 1 59 THR HA 4.970 . 4.970 3.231 3.231 3.231 . 0 0 "[ ]" 1
259 1 29 TRP HZ3 1 31 VAL HB 3.700 . 3.700 1.998 1.998 1.998 . 0 0 "[ ]" 1
260 1 29 TRP HZ3 1 31 VAL QG 4.080 . 4.080 2.266 2.266 2.266 . 0 0 "[ ]" 1
261 1 29 TRP HZ3 1 31 VAL H 4.970 . 4.970 1.979 1.979 1.979 . 0 0 "[ ]" 1
262 1 29 TRP HZ3 1 58 VAL MG1 2.500 . 2.500 2.401 2.401 2.401 . 0 0 "[ ]" 1
263 1 30 THR HA 1 31 VAL QG 5.500 . 5.500 4.055 4.055 4.055 . 0 0 "[ ]" 1
264 1 30 THR HA 1 31 VAL H 2.500 . 2.500 2.247 2.247 2.247 . 0 0 "[ ]" 1
265 1 30 THR HB 1 85 ALA H 4.970 . 4.970 2.545 2.545 2.545 . 0 0 "[ ]" 1
266 1 30 THR MG 1 85 ALA H 5.500 . 5.500 4.049 4.049 4.049 . 0 0 "[ ]" 1
267 1 30 THR MG 1 31 VAL H 3.350 . 3.350 3.238 3.238 3.238 . 0 0 "[ ]" 1
268 1 30 THR H 1 85 ALA MB 5.500 . 5.500 3.694 3.694 3.694 . 0 0 "[ ]" 1
269 1 30 THR H 1 85 ALA H 4.080 . 4.080 2.184 2.184 2.184 . 0 0 "[ ]" 1
270 1 30 THR H 1 30 THR HB 3.700 . 3.700 2.821 2.821 2.821 . 0 0 "[ ]" 1
271 1 30 THR H 1 31 VAL QG 5.500 . 5.500 4.229 4.229 4.229 . 0 0 "[ ]" 1
272 1 31 VAL HA 1 32 ASN H 2.500 . 2.500 2.203 2.203 2.203 . 0 0 "[ ]" 1
273 1 31 VAL HB 1 58 VAL MG1 4.080 . 4.080 2.159 2.159 2.159 . 0 0 "[ ]" 1
274 1 31 VAL HB 1 58 VAL MG2 4.080 . 4.080 3.346 3.346 3.346 . 0 0 "[ ]" 1
275 1 31 VAL HB 1 58 VAL H 5.500 . 5.500 4.175 4.175 4.175 . 0 0 "[ ]" 1
276 1 31 VAL QG 1 82 ALA HA 4.510 . 4.510 3.282 3.282 3.282 . 0 0 "[ ]" 1
277 1 31 VAL QG 1 84 CYS QB 3.700 . 3.700 3.572 3.572 3.572 . 0 0 "[ ]" 1
278 1 31 VAL QG 1 32 ASN H 3.040 . 3.040 2.282 2.282 2.282 . 0 0 "[ ]" 1
279 1 31 VAL QG 1 83 THR H 4.080 . 4.080 3.031 3.031 3.031 . 0 0 "[ ]" 1
280 1 31 VAL QG 1 58 VAL H 5.500 . 5.500 4.189 4.189 4.189 . 0 0 "[ ]" 1
281 1 31 VAL H 1 31 VAL HB 3.040 . 3.040 2.343 2.343 2.343 . 0 0 "[ ]" 1
282 1 31 VAL H 1 31 VAL QG 3.700 . 3.700 2.536 2.536 2.536 . 0 0 "[ ]" 1
283 1 31 VAL H 1 58 VAL HB 4.510 . 4.510 3.215 3.215 3.215 . 0 0 "[ ]" 1
284 1 31 VAL H 1 58 VAL H 5.500 . 5.500 4.040 4.040 4.040 . 0 0 "[ ]" 1
285 1 32 ASN HA 1 33 LEU H 2.500 . 2.500 2.196 2.196 2.196 . 0 0 "[ ]" 1
286 1 32 ASN HA 1 32 ASN QB 2.750 . 2.750 2.523 2.523 2.523 . 0 0 "[ ]" 1
287 1 32 ASN HA 1 57 THR HA 3.040 . 3.040 3.037 3.037 3.037 . 0 0 "[ ]" 1
288 1 32 ASN HA 1 58 VAL H 5.500 . 5.500 3.425 3.425 3.425 . 0 0 "[ ]" 1
289 1 32 ASN QB 1 33 LEU H 4.510 . 4.510 3.573 3.573 3.573 . 0 0 "[ ]" 1
290 1 32 ASN QB 1 83 THR H 5.500 . 5.500 3.091 3.091 3.091 . 0 0 "[ ]" 1
291 1 32 ASN QB 1 32 ASN QD 3.700 . 3.700 2.316 2.316 2.316 . 0 0 "[ ]" 1
292 1 32 ASN H 1 32 ASN QB 3.350 . 3.350 2.425 2.425 2.425 . 0 0 "[ ]" 1
293 1 32 ASN H 1 83 THR H 4.510 . 4.510 1.895 1.895 1.895 0.005 1 0 "[ ]" 1
294 1 33 LEU HA 1 34 ALA H 2.500 . 2.500 2.275 2.275 2.275 . 0 0 "[ ]" 1
295 1 33 LEU HA 1 82 ALA HA 3.040 . 3.040 2.555 2.555 2.555 . 0 0 "[ ]" 1
296 1 33 LEU HA 1 83 THR H 5.500 . 5.500 4.354 4.354 4.354 . 0 0 "[ ]" 1
297 1 33 LEU HB3 1 34 ALA H 4.080 . 4.080 2.955 2.955 2.955 . 0 0 "[ ]" 1
298 1 33 LEU MD2 1 34 ALA H 4.970 . 4.970 3.476 3.476 3.476 . 0 0 "[ ]" 1
299 1 33 LEU MD2 1 82 ALA HA 4.080 . 4.080 2.277 2.277 2.277 . 0 0 "[ ]" 1
300 1 33 LEU MD1 1 82 ALA HA 5.500 . 5.500 4.974 4.974 4.974 . 0 0 "[ ]" 1
301 1 33 LEU MD2 1 82 ALA MB 2.750 . 2.750 1.895 1.895 1.895 0.005 1 0 "[ ]" 1
302 1 33 LEU MD1 1 82 ALA MB 4.510 . 4.510 3.878 3.878 3.878 . 0 0 "[ ]" 1
303 1 33 LEU HA 1 33 LEU MD2 2.750 . 2.750 1.927 1.927 1.927 . 0 0 "[ ]" 1
304 1 33 LEU HA 1 33 LEU MD1 4.080 . 4.080 3.705 3.705 3.705 . 0 0 "[ ]" 1
305 1 33 LEU HB3 1 33 LEU MD1 3.350 . 3.350 2.265 2.265 2.265 . 0 0 "[ ]" 1
306 1 33 LEU HB3 1 33 LEU MD2 3.700 . 3.700 2.430 2.430 2.430 . 0 0 "[ ]" 1
307 1 33 LEU H 1 56 ARG H 3.700 . 3.700 3.301 3.301 3.301 . 0 0 "[ ]" 1
308 1 34 ALA HA 1 35 LEU H 2.500 . 2.500 2.431 2.431 2.431 . 0 0 "[ ]" 1
309 1 34 ALA HA 1 55 THR HA 3.040 . 3.040 2.710 2.710 2.710 . 0 0 "[ ]" 1
310 1 34 ALA HA 1 55 THR MG 3.350 . 3.350 3.179 3.179 3.179 . 0 0 "[ ]" 1
311 1 34 ALA MB 1 81 ALA H 3.350 . 3.350 2.894 2.894 2.894 . 0 0 "[ ]" 1
312 1 34 ALA MB 1 35 LEU H 3.700 . 3.700 3.695 3.695 3.695 . 0 0 "[ ]" 1
313 1 34 ALA H 1 34 ALA MB 2.500 . 2.500 2.495 2.495 2.495 . 0 0 "[ ]" 1
314 1 34 ALA H 1 81 ALA MB 5.500 . 5.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
315 1 34 ALA H 1 81 ALA H 4.970 . 4.970 2.366 2.366 2.366 . 0 0 "[ ]" 1
316 1 34 ALA H 1 82 ALA HA 5.500 . 5.500 4.110 4.110 4.110 . 0 0 "[ ]" 1
317 1 34 ALA H 1 80 PRO QB 5.500 . 5.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
318 1 34 ALA H 1 55 THR MG 5.500 . 5.500 5.327 5.327 5.327 . 0 0 "[ ]" 1
319 1 35 LEU HA 1 36 ASN H 2.500 . 2.500 2.482 2.482 2.482 . 0 0 "[ ]" 1
320 1 35 LEU QD 1 36 ASN H 5.500 . 5.500 2.541 2.541 2.541 . 0 0 "[ ]" 1
321 1 35 LEU QD 1 41 ILE H 5.500 . 5.500 3.794 3.794 3.794 . 0 0 "[ ]" 1
322 1 35 LEU QD 1 36 ASN QB 4.510 . 4.510 4.516 4.516 4.516 0.006 1 0 "[ ]" 1
323 1 35 LEU QD 1 79 THR HB 4.970 . 4.970 4.973 4.973 4.973 0.003 1 0 "[ ]" 1
324 1 35 LEU H 1 35 LEU QD 3.700 . 3.700 3.287 3.287 3.287 . 0 0 "[ ]" 1
325 1 35 LEU H 1 55 THR HA 4.080 . 4.080 4.039 4.039 4.039 . 0 0 "[ ]" 1
326 1 36 ASN HA 1 37 GLY H 2.500 . 2.500 2.273 2.273 2.273 . 0 0 "[ ]" 1
327 1 36 ASN HA 1 36 ASN QB 4.080 . 4.080 2.267 2.267 2.267 . 0 0 "[ ]" 1
328 1 36 ASN QB 1 37 GLY H 4.080 . 4.080 2.941 2.941 2.941 . 0 0 "[ ]" 1
329 1 36 ASN QD 1 81 ALA H 4.970 . 4.970 4.415 4.415 4.415 . 0 0 "[ ]" 1
330 1 36 ASN QB 1 36 ASN QD 2.500 . 2.500 2.233 2.233 2.233 . 0 0 "[ ]" 1
331 1 36 ASN QD 1 78 THR HB 3.350 . 3.350 3.352 3.352 3.352 0.002 1 0 "[ ]" 1
332 1 36 ASN QD 1 78 THR MG 3.040 . 3.040 2.297 2.297 2.297 . 0 0 "[ ]" 1
333 1 36 ASN QD 1 39 GLN QE 5.500 . 5.500 3.992 3.992 3.992 . 0 0 "[ ]" 1
334 1 36 ASN H 1 36 ASN QB 3.350 . 3.350 2.797 2.797 2.797 . 0 0 "[ ]" 1
335 1 36 ASN H 1 36 ASN QD 4.080 . 4.080 2.659 2.659 2.659 . 0 0 "[ ]" 1
336 1 37 GLY QA 1 38 SER H 2.750 . 2.750 2.162 2.162 2.162 . 0 0 "[ ]" 1
337 1 37 GLY H 1 37 GLY QA 2.500 . 2.500 2.273 2.273 2.273 . 0 0 "[ ]" 1
338 1 37 GLY H 1 38 SER H 5.500 . 5.500 4.445 4.445 4.445 . 0 0 "[ ]" 1
339 1 38 SER H 1 39 GLN H 3.700 . 3.700 2.125 2.125 2.125 . 0 0 "[ ]" 1
340 1 38 SER H 1 38 SER QB 3.350 . 3.350 2.950 2.950 2.950 . 0 0 "[ ]" 1
341 1 39 GLN HA 1 74 ASN QD 3.700 . 3.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
342 1 39 GLN HA 1 40 THR H 2.500 . 2.500 2.337 2.337 2.337 . 0 0 "[ ]" 1
343 1 39 GLN HB3 1 40 THR H 3.350 . 3.350 2.798 2.798 2.798 . 0 0 "[ ]" 1
344 1 39 GLN QE 1 73 LYS HA 4.970 . 4.970 2.857 2.857 2.857 . 0 0 "[ ]" 1
345 1 39 GLN QE 1 39 GLN QG 3.040 . 3.040 2.218 2.218 2.218 . 0 0 "[ ]" 1
346 1 39 GLN QE 1 78 THR H 5.500 . 5.500 2.691 2.691 2.691 . 0 0 "[ ]" 1
347 1 39 GLN HA 1 39 GLN QG 4.510 . 4.510 2.258 2.258 2.258 . 0 0 "[ ]" 1
348 1 39 GLN H 1 39 GLN HB2 2.750 . 2.750 2.324 2.324 2.324 . 0 0 "[ ]" 1
349 1 39 GLN H 1 39 GLN QG 2.750 . 2.750 2.507 2.507 2.507 . 0 0 "[ ]" 1
350 1 40 THR HA 1 41 ILE H 2.750 . 2.750 2.451 2.451 2.451 . 0 0 "[ ]" 1
351 1 40 THR HB 1 41 ILE H 3.040 . 3.040 2.512 2.512 2.512 . 0 0 "[ ]" 1
352 1 40 THR HA 1 40 THR HB 3.040 . 3.040 2.430 2.430 2.430 . 0 0 "[ ]" 1
353 1 40 THR MG 1 41 ILE H 4.510 . 4.510 3.878 3.878 3.878 . 0 0 "[ ]" 1
354 1 40 THR MG 1 74 ASN QD 2.500 . 2.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
355 1 40 THR HA 1 40 THR MG 2.500 . 2.500 2.356 2.356 2.356 . 0 0 "[ ]" 1
356 1 40 THR H 1 72 MET HB3 4.970 . 4.970 4.484 4.484 4.484 . 0 0 "[ ]" 1
357 1 40 THR H 1 72 MET H 4.080 . 4.080 2.579 2.579 2.579 . 0 0 "[ ]" 1
358 1 40 THR H 1 74 ASN QD 4.080 . 4.080 3.034 3.034 3.034 . 0 0 "[ ]" 1
359 1 40 THR H 1 40 THR MG 4.080 . 4.080 2.940 2.940 2.940 . 0 0 "[ ]" 1
360 1 41 ILE HA 1 42 GLN H 2.750 . 2.750 2.274 2.274 2.274 . 0 0 "[ ]" 1
361 1 41 ILE HA 1 71 VAL MG2 4.970 . 4.970 3.283 3.283 3.283 . 0 0 "[ ]" 1
362 1 41 ILE HA 1 41 ILE MD 3.700 . 3.700 3.702 3.702 3.702 0.002 1 0 "[ ]" 1
363 1 41 ILE MD 1 41 ILE MG 2.500 . 2.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 1
364 1 41 ILE MD 1 42 GLN H 5.500 . 5.500 4.658 4.658 4.658 . 0 0 "[ ]" 1
365 1 41 ILE MD 1 71 VAL HA 4.510 . 4.510 4.508 4.508 4.508 . 0 0 "[ ]" 1
366 1 41 ILE MG 1 43 ALA H 2.500 . 2.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 1
367 1 41 ILE HA 1 41 ILE MG 3.350 . 3.350 2.440 2.440 2.440 . 0 0 "[ ]" 1
368 1 41 ILE MG 1 42 GLN H 3.350 . 3.350 2.299 2.299 2.299 . 0 0 "[ ]" 1
369 1 41 ILE MG 1 71 VAL HA 5.500 . 5.500 3.823 3.823 3.823 . 0 0 "[ ]" 1
370 1 41 ILE H 1 41 ILE HB 2.750 . 2.750 2.512 2.512 2.512 . 0 0 "[ ]" 1
371 1 41 ILE H 1 41 ILE MD 5.500 . 5.500 4.118 4.118 4.118 . 0 0 "[ ]" 1
372 1 41 ILE H 1 41 ILE QG 4.080 . 4.080 2.817 2.817 2.817 . 0 0 "[ ]" 1
373 1 41 ILE H 1 41 ILE MG 5.500 . 5.500 3.800 3.800 3.800 . 0 0 "[ ]" 1
374 1 42 GLN HA 1 43 ALA H 4.510 . 4.510 3.227 3.227 3.227 . 0 0 "[ ]" 1
375 1 42 GLN QB 1 43 ALA H 4.080 . 4.080 3.500 3.500 3.500 . 0 0 "[ ]" 1
376 1 42 GLN QE 1 42 GLN QG 3.350 . 3.350 2.225 2.225 2.225 . 0 0 "[ ]" 1
377 1 42 GLN H 1 43 ALA H 2.750 . 2.750 1.929 1.929 1.929 . 0 0 "[ ]" 1
378 1 42 GLN H 1 42 GLN QB 3.040 . 3.040 2.562 2.562 2.562 . 0 0 "[ ]" 1
379 1 42 GLN H 1 70 THR HB 5.500 . 5.500 2.942 2.942 2.942 . 0 0 "[ ]" 1
380 1 42 GLN H 1 70 THR MG 5.500 . 5.500 3.573 3.573 3.573 . 0 0 "[ ]" 1
381 1 42 GLN H 1 71 VAL HA 4.970 . 4.970 3.885 3.885 3.885 . 0 0 "[ ]" 1
382 1 43 ALA MB 1 44 SER H 2.750 . 2.750 2.703 2.703 2.703 . 0 0 "[ ]" 1
383 1 43 ALA MB 1 70 THR H 5.500 . 5.500 2.502 2.502 2.502 . 0 0 "[ ]" 1
384 1 43 ALA MB 1 45 TRP HZ3 2.750 . 2.750 2.163 2.163 2.163 . 0 0 "[ ]" 1
385 1 43 ALA H 1 43 ALA MB 3.350 . 3.350 2.720 2.720 2.720 . 0 0 "[ ]" 1
386 1 43 ALA H 1 70 THR HA 5.500 . 5.500 5.185 5.185 5.185 . 0 0 "[ ]" 1
387 1 43 ALA H 1 70 THR HB 3.040 . 3.040 2.824 2.824 2.824 . 0 0 "[ ]" 1
388 1 43 ALA H 1 70 THR MG 5.500 . 5.500 4.209 4.209 4.209 . 0 0 "[ ]" 1
389 1 43 ALA H 1 70 THR H 4.510 . 4.510 2.907 2.907 2.907 . 0 0 "[ ]" 1
390 1 44 SER HA 1 44 SER QB 2.750 . 2.750 2.194 2.194 2.194 . 0 0 "[ ]" 1
391 1 44 SER HA 1 70 THR H 4.970 . 4.970 4.004 4.004 4.004 . 0 0 "[ ]" 1
392 1 44 SER HA 1 69 VAL HA 3.040 . 3.040 2.480 2.480 2.480 . 0 0 "[ ]" 1
393 1 44 SER HA 1 69 VAL QG 3.350 . 3.350 2.880 2.880 2.880 . 0 0 "[ ]" 1
394 1 44 SER HA 1 45 TRP H 2.500 . 2.500 2.190 2.190 2.190 . 0 0 "[ ]" 1
395 1 44 SER HA 1 45 TRP HZ3 5.500 . 5.500 4.390 4.390 4.390 . 0 0 "[ ]" 1
396 1 44 SER QB 1 68 GLY H 5.500 . 5.500 5.317 5.317 5.317 . 0 0 "[ ]" 1
397 1 44 SER QB 1 49 VAL MG2 2.750 . 2.750 2.116 2.116 2.116 . 0 0 "[ ]" 1
398 1 44 SER QB 1 49 VAL MG1 5.500 . 5.500 3.951 3.951 3.951 . 0 0 "[ ]" 1
399 1 44 SER QB 1 45 TRP H 3.350 . 3.350 3.351 3.351 3.351 0.001 1 0 "[ ]" 1
400 1 44 SER H 1 44 SER QB 4.510 . 4.510 3.375 3.375 3.375 . 0 0 "[ ]" 1
401 1 44 SER H 1 45 TRP HE3 4.970 . 4.970 3.075 3.075 3.075 . 0 0 "[ ]" 1
402 1 45 TRP HA 1 47 ALA H 4.510 . 4.510 3.241 3.241 3.241 . 0 0 "[ ]" 1
403 1 45 TRP HA 1 46 ASN H 2.500 . 2.500 2.273 2.273 2.273 . 0 0 "[ ]" 1
404 1 45 TRP HB2 1 46 ASN H 3.700 . 3.700 2.972 2.972 2.972 . 0 0 "[ ]" 1
405 1 45 TRP HA 1 45 TRP HB2 3.040 . 3.040 2.539 2.539 2.539 . 0 0 "[ ]" 1
406 1 45 TRP HB3 1 68 GLY H 4.970 . 4.970 4.969 4.969 4.969 . 0 0 "[ ]" 1
407 1 45 TRP HE1 1 68 GLY HA3 3.700 . 3.700 2.296 2.296 2.296 . 0 0 "[ ]" 1
408 1 45 TRP HE1 1 68 GLY H 5.500 . 5.500 2.754 2.754 2.754 . 0 0 "[ ]" 1
409 1 45 TRP HH2 1 70 THR HA 5.500 . 5.500 4.094 4.094 4.094 . 0 0 "[ ]" 1
410 1 45 TRP HH2 1 70 THR HG1 4.970 . 4.970 3.115 3.115 3.115 . 0 0 "[ ]" 1
411 1 45 TRP H 1 68 GLY H 4.080 . 4.080 2.841 2.841 2.841 . 0 0 "[ ]" 1
412 1 45 TRP H 1 49 VAL MG2 5.500 . 5.500 4.764 4.764 4.764 . 0 0 "[ ]" 1
413 1 45 TRP H 1 69 VAL HA 5.500 . 5.500 3.900 3.900 3.900 . 0 0 "[ ]" 1
414 1 45 TRP H 1 69 VAL QG 5.500 . 5.500 3.688 3.688 3.688 . 0 0 "[ ]" 1
415 1 45 TRP HZ2 1 68 GLY HA3 3.700 . 3.700 2.143 2.143 2.143 . 0 0 "[ ]" 1
416 1 45 TRP HZ3 1 70 THR HG1 5.500 . 5.500 3.210 3.210 3.210 . 0 0 "[ ]" 1
417 1 45 TRP HZ3 1 70 THR H 5.500 . 5.500 4.055 4.055 4.055 . 0 0 "[ ]" 1
418 1 46 ASN HA 1 47 ALA H 3.700 . 3.700 3.158 3.158 3.158 . 0 0 "[ ]" 1
419 1 46 ASN QD 1 67 PHE HA 4.970 . 4.970 4.093 4.093 4.093 . 0 0 "[ ]" 1
420 1 46 ASN QB 1 46 ASN QD 3.040 . 3.040 2.347 2.347 2.347 . 0 0 "[ ]" 1
421 1 46 ASN H 1 47 ALA H 3.350 . 3.350 2.494 2.494 2.494 . 0 0 "[ ]" 1
422 1 46 ASN H 1 46 ASN HA 2.500 . 2.500 2.359 2.359 2.359 . 0 0 "[ ]" 1
423 1 46 ASN H 1 46 ASN QB 5.500 . 5.500 3.110 3.110 3.110 . 0 0 "[ ]" 1
424 1 47 ALA HA 1 48 ASN H 2.750 . 2.750 2.310 2.310 2.310 . 0 0 "[ ]" 1
425 1 47 ALA HA 1 61 ASN H 4.080 . 4.080 3.676 3.676 3.676 . 0 0 "[ ]" 1
426 1 47 ALA MB 1 67 PHE HA 5.500 . 5.500 4.006 4.006 4.006 . 0 0 "[ ]" 1
427 1 47 ALA MB 1 67 PHE HB3 2.750 . 2.750 2.180 2.180 2.180 . 0 0 "[ ]" 1
428 1 47 ALA MB 1 67 PHE QD 4.510 . 4.510 2.536 2.536 2.536 . 0 0 "[ ]" 1
429 1 47 ALA MB 1 68 GLY H 4.970 . 4.970 4.311 4.311 4.311 . 0 0 "[ ]" 1
430 1 47 ALA MB 1 48 ASN H 2.750 . 2.750 2.744 2.744 2.744 . 0 0 "[ ]" 1
431 1 47 ALA MB 1 61 ASN H 5.500 . 5.500 4.661 4.661 4.661 . 0 0 "[ ]" 1
432 1 47 ALA MB 1 60 PRO HA 4.080 . 4.080 3.459 3.459 3.459 . 0 0 "[ ]" 1
433 1 47 ALA MB 1 58 VAL MG1 2.500 . 2.500 2.137 2.137 2.137 . 0 0 "[ ]" 1
434 1 47 ALA H 1 47 ALA HA 3.040 . 3.040 2.835 2.835 2.835 . 0 0 "[ ]" 1
435 1 47 ALA H 1 47 ALA MB 3.350 . 3.350 2.903 2.903 2.903 . 0 0 "[ ]" 1
436 1 47 ALA H 1 67 PHE QD 4.970 . 4.970 4.967 4.967 4.967 . 0 0 "[ ]" 1
437 1 48 ASN HA 1 49 VAL MG2 4.970 . 4.970 3.719 3.719 3.719 . 0 0 "[ ]" 1
438 1 48 ASN HA 1 49 VAL H 2.500 . 2.500 2.191 2.191 2.191 . 0 0 "[ ]" 1
439 1 48 ASN HB2 1 59 THR H 4.510 . 4.510 3.443 3.443 3.443 . 0 0 "[ ]" 1
440 1 48 ASN HB3 1 49 VAL H 5.500 . 5.500 3.564 3.564 3.564 . 0 0 "[ ]" 1
441 1 48 ASN HB2 1 48 ASN QD 3.040 . 3.040 2.226 2.226 2.226 . 0 0 "[ ]" 1
442 1 48 ASN QD 1 61 ASN HA 4.080 . 4.080 3.604 3.604 3.604 . 0 0 "[ ]" 1
443 1 48 ASN QD 1 61 ASN HB3 5.500 . 5.500 1.939 1.939 1.939 . 0 0 "[ ]" 1
444 1 48 ASN H 1 48 ASN HB2 3.700 . 3.700 2.533 2.533 2.533 . 0 0 "[ ]" 1
445 1 48 ASN H 1 59 THR H 4.080 . 4.080 3.046 3.046 3.046 . 0 0 "[ ]" 1
446 1 48 ASN H 1 58 VAL MG1 5.500 . 5.500 3.505 3.505 3.505 . 0 0 "[ ]" 1
447 1 49 VAL HA 1 50 THR H 2.500 . 2.500 2.260 2.260 2.260 . 0 0 "[ ]" 1
448 1 49 VAL HA 1 58 VAL HA 3.700 . 3.700 2.641 2.641 2.641 . 0 0 "[ ]" 1
449 1 49 VAL HA 1 58 VAL MG1 4.970 . 4.970 3.327 3.327 3.327 . 0 0 "[ ]" 1
450 1 49 VAL HA 1 58 VAL MG2 3.700 . 3.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
451 1 49 VAL HB 1 56 ARG HE 5.500 . 5.500 5.115 5.115 5.115 . 0 0 "[ ]" 1
452 1 49 VAL HA 1 49 VAL MG1 2.750 . 2.750 2.256 2.256 2.256 . 0 0 "[ ]" 1
453 1 49 VAL HA 1 49 VAL MG2 3.040 . 3.040 2.383 2.383 2.383 . 0 0 "[ ]" 1
454 1 49 VAL MG1 1 58 VAL MG1 4.970 . 4.970 3.964 3.964 3.964 . 0 0 "[ ]" 1
455 1 49 VAL MG1 1 58 VAL MG2 3.040 . 3.040 2.316 2.316 2.316 . 0 0 "[ ]" 1
456 1 49 VAL MG2 1 58 VAL MG1 2.500 . 2.500 2.487 2.487 2.487 . 0 0 "[ ]" 1
457 1 49 VAL MG1 1 56 ARG QD 3.700 . 3.700 1.921 1.921 1.921 . 0 0 "[ ]" 1
458 1 49 VAL MG1 1 56 ARG HE 4.080 . 4.080 3.040 3.040 3.040 . 0 0 "[ ]" 1
459 1 49 VAL MG1 1 56 ARG QG 4.970 . 4.970 3.499 3.499 3.499 . 0 0 "[ ]" 1
460 1 49 VAL MG1 1 50 THR H 3.350 . 3.350 3.206 3.206 3.206 . 0 0 "[ ]" 1
461 1 49 VAL H 1 49 VAL HB 3.350 . 3.350 2.555 2.555 2.555 . 0 0 "[ ]" 1
462 1 49 VAL H 1 49 VAL MG2 3.700 . 3.700 2.553 2.553 2.553 . 0 0 "[ ]" 1
463 1 50 THR HA 1 51 GLY H 2.750 . 2.750 2.390 2.390 2.390 . 0 0 "[ ]" 1
464 1 50 THR HB 1 51 GLY H 3.040 . 3.040 2.615 2.615 2.615 . 0 0 "[ ]" 1
465 1 50 THR HA 1 50 THR HB 3.040 . 3.040 2.520 2.520 2.520 . 0 0 "[ ]" 1
466 1 50 THR MG 1 51 GLY H 4.510 . 4.510 3.723 3.723 3.723 . 0 0 "[ ]" 1
467 1 50 THR HA 1 50 THR MG 2.500 . 2.500 2.190 2.190 2.190 . 0 0 "[ ]" 1
468 1 50 THR H 1 58 VAL HA 5.500 . 5.500 3.358 3.358 3.358 . 0 0 "[ ]" 1
469 1 50 THR H 1 58 VAL MG2 4.970 . 4.970 3.587 3.587 3.587 . 0 0 "[ ]" 1
470 1 51 GLY QA 1 52 SER H 3.700 . 3.700 2.320 2.320 2.320 . 0 0 "[ ]" 1
471 1 51 GLY H 1 51 GLY QA 2.750 . 2.750 2.495 2.495 2.495 . 0 0 "[ ]" 1
472 1 52 SER HA 1 53 GLY H 2.750 . 2.750 2.435 2.435 2.435 . 0 0 "[ ]" 1
473 1 52 SER HA 1 52 SER QB 2.750 . 2.750 2.186 2.186 2.186 . 0 0 "[ ]" 1
474 1 52 SER H 1 53 GLY H 5.500 . 5.500 4.422 4.422 4.422 . 0 0 "[ ]" 1
475 1 53 GLY QA 1 54 SER H 3.040 . 3.040 2.247 2.247 2.247 . 0 0 "[ ]" 1
476 1 53 GLY H 1 53 GLY QA 2.500 . 2.500 2.304 2.304 2.304 . 0 0 "[ ]" 1
477 1 54 SER HA 1 55 THR H 4.970 . 4.970 3.203 3.203 3.203 . 0 0 "[ ]" 1
478 1 54 SER HA 1 54 SER QB 3.350 . 3.350 2.368 2.368 2.368 . 0 0 "[ ]" 1
479 1 54 SER H 1 55 THR H 3.350 . 3.350 2.526 2.526 2.526 . 0 0 "[ ]" 1
480 1 55 THR HA 1 56 ARG H 2.500 . 2.500 2.409 2.409 2.409 . 0 0 "[ ]" 1
481 1 55 THR HA 1 55 THR HB 2.750 . 2.750 2.616 2.616 2.616 . 0 0 "[ ]" 1
482 1 55 THR HA 1 55 THR MG 2.750 . 2.750 2.147 2.147 2.147 . 0 0 "[ ]" 1
483 1 55 THR HB 1 56 ARG H 3.350 . 3.350 2.588 2.588 2.588 . 0 0 "[ ]" 1
484 1 55 THR H 1 55 THR MG 4.510 . 4.510 3.264 3.264 3.264 . 0 0 "[ ]" 1
485 1 56 ARG HA 1 57 THR H 2.750 . 2.750 2.200 2.200 2.200 . 0 0 "[ ]" 1
486 1 56 ARG HB3 1 57 THR H 4.080 . 4.080 3.371 3.371 3.371 . 0 0 "[ ]" 1
487 1 56 ARG HA 1 56 ARG QD 4.510 . 4.510 2.926 2.926 2.926 . 0 0 "[ ]" 1
488 1 56 ARG QD 1 57 THR H 5.500 . 5.500 3.887 3.887 3.887 . 0 0 "[ ]" 1
489 1 57 THR HA 1 58 VAL MG2 4.080 . 4.080 3.739 3.739 3.739 . 0 0 "[ ]" 1
490 1 57 THR HA 1 58 VAL H 2.500 . 2.500 2.268 2.268 2.268 . 0 0 "[ ]" 1
491 1 57 THR HA 1 57 THR MG 2.500 . 2.500 2.221 2.221 2.221 . 0 0 "[ ]" 1
492 1 57 THR MG 1 58 VAL H 3.350 . 3.350 2.371 2.371 2.371 . 0 0 "[ ]" 1
493 1 57 THR H 1 57 THR HB 3.040 . 3.040 2.713 2.713 2.713 . 0 0 "[ ]" 1
494 1 57 THR H 1 57 THR MG 4.970 . 4.970 3.796 3.796 3.796 . 0 0 "[ ]" 1
495 1 58 VAL HA 1 59 THR H 2.500 . 2.500 2.224 2.224 2.224 . 0 0 "[ ]" 1
496 1 58 VAL MG1 1 67 PHE HB3 5.500 . 5.500 4.767 4.767 4.767 . 0 0 "[ ]" 1
497 1 58 VAL MG1 1 67 PHE QD 4.970 . 4.970 3.639 3.639 3.639 . 0 0 "[ ]" 1
498 1 58 VAL MG1 1 59 THR H 3.040 . 3.040 2.454 2.454 2.454 . 0 0 "[ ]" 1
499 1 58 VAL MG2 1 59 THR H 5.500 . 5.500 3.955 3.955 3.955 . 0 0 "[ ]" 1
500 1 58 VAL HA 1 58 VAL MG1 2.500 . 2.500 2.469 2.469 2.469 . 0 0 "[ ]" 1
501 1 58 VAL HA 1 58 VAL MG2 2.750 . 2.750 2.238 2.238 2.238 . 0 0 "[ ]" 1
502 1 58 VAL H 1 58 VAL HB 3.700 . 3.700 2.694 2.694 2.694 . 0 0 "[ ]" 1
503 1 58 VAL H 1 58 VAL MG1 5.500 . 5.500 3.860 3.860 3.860 . 0 0 "[ ]" 1
504 1 58 VAL H 1 58 VAL MG2 3.350 . 3.350 3.076 3.076 3.076 . 0 0 "[ ]" 1
505 1 60 PRO HA 1 62 GLY H 5.500 . 5.500 3.911 3.911 3.911 . 0 0 "[ ]" 1
506 1 60 PRO HA 1 61 ASN H 2.750 . 2.750 2.338 2.338 2.338 . 0 0 "[ ]" 1
507 1 60 PRO HB2 1 62 GLY H 4.510 . 4.510 2.618 2.618 2.618 . 0 0 "[ ]" 1
508 1 60 PRO HB2 1 61 ASN H 5.500 . 5.500 3.048 3.048 3.048 . 0 0 "[ ]" 1
509 1 61 ASN HA 1 62 GLY H 4.080 . 4.080 3.118 3.118 3.118 . 0 0 "[ ]" 1
510 1 61 ASN HA 1 61 ASN HB2 2.750 . 2.750 2.484 2.484 2.484 . 0 0 "[ ]" 1
511 1 61 ASN QD 1 62 GLY HA3 4.970 . 4.970 4.484 4.484 4.484 . 0 0 "[ ]" 1
512 1 61 ASN HB2 1 61 ASN QD 3.040 . 3.040 2.250 2.250 2.250 . 0 0 "[ ]" 1
513 1 61 ASN H 1 62 GLY H 3.350 . 3.350 2.264 2.264 2.264 . 0 0 "[ ]" 1
514 1 61 ASN H 1 63 SER H 5.500 . 5.500 3.180 3.180 3.180 . 0 0 "[ ]" 1
515 1 62 GLY HA2 1 63 SER H 4.970 . 4.970 2.805 2.805 2.805 . 0 0 "[ ]" 1
516 1 62 GLY H 1 62 GLY HA2 3.040 . 3.040 2.382 2.382 2.382 . 0 0 "[ ]" 1
517 1 62 GLY H 1 64 GLY H 5.500 . 5.500 4.149 4.149 4.149 . 0 0 "[ ]" 1
518 1 62 GLY H 1 63 SER H 3.700 . 3.700 2.430 2.430 2.430 . 0 0 "[ ]" 1
519 1 63 SER H 1 64 GLY H 3.700 . 3.700 2.104 2.104 2.104 . 0 0 "[ ]" 1
520 1 63 SER H 1 63 SER QB 3.350 . 3.350 2.541 2.541 2.541 . 0 0 "[ ]" 1
521 1 64 GLY QA 1 65 ASN H 5.500 . 5.500 2.298 2.298 2.298 . 0 0 "[ ]" 1
522 1 65 ASN HA 1 66 THR H 4.510 . 4.510 3.198 3.198 3.198 . 0 0 "[ ]" 1
523 1 65 ASN HB2 1 65 ASN QD 3.350 . 3.350 2.413 2.413 2.413 . 0 0 "[ ]" 1
524 1 65 ASN H 1 66 THR H 3.040 . 3.040 2.214 2.214 2.214 . 0 0 "[ ]" 1
525 1 66 THR HA 1 67 PHE H 2.500 . 2.500 2.204 2.204 2.204 . 0 0 "[ ]" 1
526 1 66 THR HA 1 66 THR MG 2.750 . 2.750 2.187 2.187 2.187 . 0 0 "[ ]" 1
527 1 66 THR HB 1 67 PHE H 5.500 . 5.500 4.323 4.323 4.323 . 0 0 "[ ]" 1
528 1 66 THR MG 1 67 PHE H 3.350 . 3.350 3.092 3.092 3.092 . 0 0 "[ ]" 1
529 1 66 THR H 1 66 THR HB 3.350 . 3.350 2.725 2.725 2.725 . 0 0 "[ ]" 1
530 1 66 THR H 1 66 THR MG 4.970 . 4.970 3.902 3.902 3.902 . 0 0 "[ ]" 1
531 1 67 PHE HA 1 68 GLY H 2.750 . 2.750 2.401 2.401 2.401 . 0 0 "[ ]" 1
532 1 67 PHE HB2 1 68 GLY H 3.040 . 3.040 2.613 2.613 2.613 . 0 0 "[ ]" 1
533 1 67 PHE QD 1 68 GLY H 5.500 . 5.500 3.383 3.383 3.383 . 0 0 "[ ]" 1
534 1 67 PHE QD 1 69 VAL QG 3.700 . 3.700 2.311 2.311 2.311 . 0 0 "[ ]" 1
535 1 67 PHE H 1 67 PHE QD 4.510 . 4.510 2.213 2.213 2.213 . 0 0 "[ ]" 1
536 1 68 GLY HA2 1 69 VAL H 3.040 . 3.040 2.375 2.375 2.375 . 0 0 "[ ]" 1
537 1 69 VAL HA 1 70 THR H 3.040 . 3.040 2.301 2.301 2.301 . 0 0 "[ ]" 1
538 1 69 VAL HB 1 70 THR H 3.040 . 3.040 2.891 2.891 2.891 . 0 0 "[ ]" 1
539 1 69 VAL HA 1 69 VAL QG 2.750 . 2.750 2.266 2.266 2.266 . 0 0 "[ ]" 1
540 1 69 VAL QG 1 71 VAL MG2 2.500 . 2.500 2.501 2.501 2.501 0.001 1 0 "[ ]" 1
541 1 69 VAL QG 1 71 VAL H 5.500 . 5.500 3.987 3.987 3.987 . 0 0 "[ ]" 1
542 1 69 VAL H 1 69 VAL QG 2.750 . 2.750 2.209 2.209 2.209 . 0 0 "[ ]" 1
543 1 70 THR HA 1 70 THR MG 3.040 . 3.040 2.300 2.300 2.300 . 0 0 "[ ]" 1
544 1 70 THR HA 1 71 VAL MG2 5.500 . 5.500 3.957 3.957 3.957 . 0 0 "[ ]" 1
545 1 70 THR HA 1 71 VAL H 2.500 . 2.500 2.192 2.192 2.192 . 0 0 "[ ]" 1
546 1 70 THR HA 1 70 THR HG1 4.080 . 4.080 2.735 2.735 2.735 . 0 0 "[ ]" 1
547 1 70 THR HG1 1 70 THR MG 3.350 . 3.350 1.951 1.951 1.951 . 0 0 "[ ]" 1
548 1 70 THR MG 1 71 VAL H 3.700 . 3.700 2.760 2.760 2.760 . 0 0 "[ ]" 1
549 1 70 THR H 1 70 THR HB 3.040 . 3.040 2.536 2.536 2.536 . 0 0 "[ ]" 1
550 1 70 THR H 1 70 THR MG 4.970 . 4.970 3.823 3.823 3.823 . 0 0 "[ ]" 1
551 1 71 VAL HA 1 72 MET H 2.500 . 2.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
552 1 71 VAL MG2 1 72 MET H 4.970 . 4.970 3.838 3.838 3.838 . 0 0 "[ ]" 1
553 1 71 VAL HA 1 71 VAL MG2 2.750 . 2.750 2.235 2.235 2.235 . 0 0 "[ ]" 1
554 1 71 VAL H 1 71 VAL MG2 3.040 . 3.040 2.773 2.773 2.773 . 0 0 "[ ]" 1
555 1 72 MET HA 1 73 LYS H 2.500 . 2.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
556 1 72 MET HB3 1 74 ASN QD 5.500 . 5.500 2.987 2.987 2.987 . 0 0 "[ ]" 1
557 1 72 MET HB3 1 72 MET QG 2.750 . 2.750 2.432 2.432 2.432 . 0 0 "[ ]" 1
558 1 72 MET H 1 72 MET HB2 3.350 . 3.350 2.445 2.445 2.445 . 0 0 "[ ]" 1
559 1 72 MET H 1 72 MET QG 3.700 . 3.700 2.735 2.735 2.735 . 0 0 "[ ]" 1
560 1 73 LYS H 1 74 ASN H 3.700 . 3.700 3.137 3.137 3.137 . 0 0 "[ ]" 1
561 1 74 ASN HA 1 75 GLY H 3.040 . 3.040 3.042 3.042 3.042 0.002 1 0 "[ ]" 1
562 1 74 ASN HB2 1 74 ASN QD 2.750 . 2.750 2.531 2.531 2.531 . 0 0 "[ ]" 1
563 1 74 ASN H 1 75 GLY H 3.700 . 3.700 2.657 2.657 2.657 . 0 0 "[ ]" 1
564 1 75 GLY HA3 1 76 SER H 5.500 . 5.500 3.383 3.383 3.383 . 0 0 "[ ]" 1
565 1 75 GLY H 1 75 GLY HA2 2.750 . 2.750 2.444 2.444 2.444 . 0 0 "[ ]" 1
566 1 76 SER HA 1 77 SER H 3.040 . 3.040 2.285 2.285 2.285 . 0 0 "[ ]" 1
567 1 76 SER HA 1 78 THR H 5.500 . 5.500 3.793 3.793 3.793 . 0 0 "[ ]" 1
568 1 76 SER HA 1 76 SER QB 4.510 . 4.510 2.483 2.483 2.483 . 0 0 "[ ]" 1
569 1 76 SER H 1 76 SER QB 4.080 . 4.080 2.572 2.572 2.572 . 0 0 "[ ]" 1
570 1 77 SER H 1 78 THR H 4.970 . 4.970 1.962 1.962 1.962 . 0 0 "[ ]" 1
571 1 78 THR HA 1 79 THR H 2.500 . 2.500 2.196 2.196 2.196 . 0 0 "[ ]" 1
572 1 78 THR HA 1 78 THR MG 2.500 . 2.500 2.594 2.594 2.594 0.094 1 0 "[ ]" 1
573 1 78 THR H 1 78 THR MG 3.350 . 3.350 3.529 3.529 3.529 0.179 1 0 "[ ]" 1
574 1 79 THR H 1 80 PRO HD2 5.500 . 5.500 4.834 4.834 4.834 . 0 0 "[ ]" 1
575 1 80 PRO HA 1 81 ALA H 2.500 . 2.500 2.494 2.494 2.494 . 0 0 "[ ]" 1
576 1 80 PRO QB 1 81 ALA H 3.700 . 3.700 2.534 2.534 2.534 . 0 0 "[ ]" 1
577 1 81 ALA HA 1 82 ALA MB 4.510 . 4.510 4.038 4.038 4.038 . 0 0 "[ ]" 1
578 1 81 ALA HA 1 82 ALA H 2.500 . 2.500 2.192 2.192 2.192 . 0 0 "[ ]" 1
579 1 81 ALA MB 1 82 ALA H 3.350 . 3.350 3.272 3.272 3.272 . 0 0 "[ ]" 1
580 1 81 ALA H 1 81 ALA MB 2.500 . 2.500 2.369 2.369 2.369 . 0 0 "[ ]" 1
581 1 81 ALA H 1 82 ALA H 5.500 . 5.500 4.402 4.402 4.402 . 0 0 "[ ]" 1
582 1 82 ALA HA 1 83 THR H 2.500 . 2.500 2.297 2.297 2.297 . 0 0 "[ ]" 1
583 1 82 ALA MB 1 83 THR H 2.750 . 2.750 2.758 2.758 2.758 0.008 1 0 "[ ]" 1
584 1 82 ALA H 1 82 ALA MB 2.750 . 2.750 2.251 2.251 2.251 . 0 0 "[ ]" 1
585 1 83 THR HA 1 84 CYS H 2.500 . 2.500 2.191 2.191 2.191 . 0 0 "[ ]" 1
586 1 83 THR HB 1 84 CYS H 3.350 . 3.350 3.372 3.372 3.372 0.022 1 0 "[ ]" 1
587 1 83 THR HA 1 83 THR HB 3.040 . 3.040 2.498 2.498 2.498 . 0 0 "[ ]" 1
588 1 83 THR MG 1 84 CYS H 4.080 . 4.080 4.008 4.008 4.008 . 0 0 "[ ]" 1
589 1 83 THR HA 1 83 THR MG 2.500 . 2.500 2.219 2.219 2.219 . 0 0 "[ ]" 1
590 1 83 THR H 1 83 THR MG 5.500 . 5.500 3.114 3.114 3.114 . 0 0 "[ ]" 1
591 1 84 CYS HA 1 85 ALA MB 5.500 . 5.500 4.040 4.040 4.040 . 0 0 "[ ]" 1
592 1 84 CYS HA 1 85 ALA H 2.500 . 2.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
593 1 84 CYS QB 1 85 ALA H 4.080 . 4.080 3.824 3.824 3.824 . 0 0 "[ ]" 1
594 1 84 CYS HA 1 84 CYS QB 3.040 . 3.040 2.320 2.320 2.320 . 0 0 "[ ]" 1
595 1 84 CYS H 1 84 CYS QB 3.040 . 3.040 2.268 2.268 2.268 . 0 0 "[ ]" 1
596 1 85 ALA HA 1 86 GLY H 2.500 . 2.500 2.195 2.195 2.195 . 0 0 "[ ]" 1
597 1 85 ALA MB 1 86 GLY H 3.350 . 3.350 3.352 3.352 3.352 0.002 1 0 "[ ]" 1
598 1 85 ALA H 1 85 ALA MB 2.750 . 2.750 2.501 2.501 2.501 . 0 0 "[ ]" 1
599 1 86 GLY QA 1 87 SER H 3.040 . 3.040 2.274 2.274 2.274 . 0 0 "[ ]" 1
600 1 86 GLY H 1 86 GLY QA 2.500 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 1
601 1 86 GLY H 1 87 SER H 5.500 . 5.500 3.556 3.556 3.556 . 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 7
_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
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 50 THR 0.000 0.000 . 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 78 THR 0.000 0.000 . 0 "[ ]"
1 79 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 1 4 SER QB 1 5 VAL H 3.350 . 3.350 2.382 2.382 2.382 . 0 0 "[ ]" 2
2 1 9 ARG HA 1 10 ALA H 2.500 . 2.500 2.191 2.191 2.191 . 0 0 "[ ]" 2
3 1 13 TRP HB3 1 14 SER H 4.080 . 4.080 1.915 1.915 1.915 . 0 0 "[ ]" 2
4 1 14 SER H 1 14 SER QB 2.750 . 2.750 2.582 2.582 2.582 . 0 0 "[ ]" 2
5 1 14 SER H 1 15 ASP H 4.970 . 4.970 2.322 2.322 2.322 . 0 0 "[ ]" 2
6 1 50 THR H 1 57 THR H 4.510 . 4.510 4.073 4.073 4.073 . 0 0 "[ ]" 2
7 1 78 THR MG 1 79 THR H 3.040 . 3.040 2.904 2.904 2.904 . 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 50
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.071
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0119
_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 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.012 0.012 1 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.002 0.002 1 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.028 0.013 1 0 "[ ]"
1 22 SER 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.030 0.030 1 0 "[ ]"
1 29 TRP 0.030 0.030 1 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.000 0.000 . 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 GLN 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.000 0.000 . 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.000 0.000 . 0 "[ ]"
1 74 ASN 0.000 0.000 . 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.000 0.000 . 0 "[ ]"
1 79 THR 0.012 0.011 1 0 "[ ]"
1 80 PRO 0.017 0.013 1 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 ALA 0.012 0.012 1 0 "[ ]"
1 84 CYS 0.000 0.000 . 0 "[ ]"
1 85 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 1 45 TRP HD1 1 46 ASN H 4.970 . 4.970 4.261 4.261 4.261 . 0 0 "[ ]" 3
2 1 21 TYR HH 1 80 PRO HA 5.500 . 5.500 3.924 3.924 3.924 . 0 0 "[ ]" 3
3 1 21 TYR HH 1 80 PRO QG . . 4.080 1.896 1.896 1.896 0.004 1 0 "[ ]" 3
4 1 21 TYR HH 1 80 PRO QB 2.500 . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 3
5 1 29 TRP HZ2 1 60 PRO HB3 3.700 . 3.700 3.398 3.398 3.398 . 0 0 "[ ]" 3
6 1 11 GLU QG 1 13 TRP HZ2 5.500 . 5.500 4.634 4.634 4.634 . 0 0 "[ ]" 3
7 1 11 GLU HB3 1 13 TRP HZ2 5.500 . 5.500 3.638 3.638 3.638 . 0 0 "[ ]" 3
8 1 21 TYR HA 1 21 TYR QE 4.970 . 4.970 4.475 4.475 4.475 . 0 0 "[ ]" 3
9 1 21 TYR QE 1 80 PRO QB 4.970 . 4.970 4.138 4.138 4.138 . 0 0 "[ ]" 3
10 1 7 ALA MB 1 21 TYR QE 2.500 . 2.500 2.360 2.360 2.360 . 0 0 "[ ]" 3
11 1 21 TYR HA 1 21 TYR QD 3.700 . 3.700 2.890 2.890 2.890 . 0 0 "[ ]" 3
12 1 20 THR HA 1 21 TYR QD 5.500 . 5.500 4.132 4.132 4.132 . 0 0 "[ ]" 3
13 1 58 VAL MG2 1 67 PHE HZ 4.080 . 4.080 3.845 3.845 3.845 . 0 0 "[ ]" 3
14 1 4 SER HA 1 84 CYS QB 5.500 . 5.500 2.745 2.745 2.745 . 0 0 "[ ]" 3
15 1 9 ARG HA 1 19 VAL HA 4.970 . 4.970 2.853 2.853 2.853 . 0 0 "[ ]" 3
16 1 59 THR HA 1 60 PRO QD 3.350 . 3.350 1.901 1.901 1.901 . 0 0 "[ ]" 3
17 1 22 SER HA 1 66 THR MG 3.350 . 3.350 3.347 3.347 3.347 . 0 0 "[ ]" 3
18 1 80 PRO HA 1 81 ALA MB 4.970 . 4.970 3.966 3.966 3.966 . 0 0 "[ ]" 3
19 1 9 ARG HA 1 10 ALA MB 4.970 . 4.970 4.044 4.044 4.044 . 0 0 "[ ]" 3
20 1 9 ARG HA 1 9 ARG QG 4.510 . 4.510 2.193 2.193 2.193 . 0 0 "[ ]" 3
21 1 19 VAL MG2 1 79 THR HA 4.970 . 4.970 3.328 3.328 3.328 . 0 0 "[ ]" 3
22 1 43 ALA MB 1 70 THR HB 3.040 . 3.040 1.902 1.902 1.902 . 0 0 "[ ]" 3
23 1 19 VAL MG1 1 80 PRO HD2 4.970 . 4.970 2.434 2.434 2.434 . 0 0 "[ ]" 3
24 1 71 VAL MG2 1 80 PRO HD2 4.080 . 4.080 3.660 3.660 3.660 . 0 0 "[ ]" 3
25 1 19 VAL MG2 1 80 PRO HD2 3.700 . 3.700 2.562 2.562 2.562 . 0 0 "[ ]" 3
26 1 11 GLU HA 1 11 GLU QG 3.350 . 3.350 2.336 2.336 2.336 . 0 0 "[ ]" 3
27 1 3 CYS HB3 1 84 CYS QB 5.500 . 5.500 4.270 4.270 4.270 . 0 0 "[ ]" 3
28 1 38 SER QB 1 74 ASN HB3 4.510 . 4.510 3.414 3.414 3.414 . 0 0 "[ ]" 3
29 1 39 GLN HB3 1 39 GLN QG 4.510 . 4.510 2.323 2.323 2.323 . 0 0 "[ ]" 3
30 1 9 ARG QD 1 19 VAL MG1 5.500 . 5.500 4.084 4.084 4.084 . 0 0 "[ ]" 3
31 1 9 ARG QD 1 19 VAL MG2 4.080 . 4.080 3.385 3.385 3.385 . 0 0 "[ ]" 3
32 1 5 VAL MG2 1 82 ALA MB 2.500 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 3
33 1 41 ILE QG 1 41 ILE MG 3.350 . 3.350 2.364 2.364 2.364 . 0 0 "[ ]" 3
34 1 19 VAL MG2 1 79 THR MG 2.750 . 2.750 1.898 1.898 1.898 0.002 1 0 "[ ]" 3
35 1 21 TYR HH 1 80 PRO HD2 3.040 . 3.040 2.864 2.864 2.864 . 0 0 "[ ]" 3
36 1 27 SER HA 1 29 TRP HD1 2.500 . 2.500 2.530 2.530 2.530 0.030 1 0 "[ ]" 3
37 1 41 ILE HA 1 70 THR MG 5.500 . 5.500 4.563 4.563 4.563 . 0 0 "[ ]" 3
38 1 27 SER HA 1 29 TRP HE1 4.080 . 4.080 2.295 2.295 2.295 . 0 0 "[ ]" 3
39 1 21 TYR QE 1 79 THR MG 3.700 . 3.700 3.711 3.711 3.711 0.011 1 0 "[ ]" 3
40 1 29 TRP HB2 1 31 VAL QG 4.510 . 4.510 3.613 3.613 3.613 . 0 0 "[ ]" 3
41 1 7 ALA MB 1 19 VAL MG1 2.500 . 2.500 2.218 2.218 2.218 . 0 0 "[ ]" 3
42 1 3 CYS HB3 1 26 SER H 5.500 . 5.500 4.613 4.613 4.613 . 0 0 "[ ]" 3
43 1 39 GLN H 1 74 ASN HB2 5.500 . 5.500 4.344 4.344 4.344 . 0 0 "[ ]" 3
44 1 40 THR H 1 71 VAL HA 5.500 . 5.500 4.184 4.184 4.184 . 0 0 "[ ]" 3
45 1 42 GLN QG 1 43 ALA H 5.500 . 5.500 4.641 4.641 4.641 . 0 0 "[ ]" 3
46 1 33 LEU HB3 1 56 ARG H 5.500 . 5.500 4.956 4.956 4.956 . 0 0 "[ ]" 3
47 1 47 ALA HA 1 59 THR H 5.500 . 5.500 4.739 4.739 4.739 . 0 0 "[ ]" 3
48 1 16 ARG HB2 1 71 VAL H 5.500 . 5.500 4.246 4.246 4.246 . 0 0 "[ ]" 3
49 1 77 SER HA 1 78 THR H 4.970 . 4.970 3.172 3.172 3.172 . 0 0 "[ ]" 3
50 1 31 VAL QG 1 85 ALA H 4.510 . 4.510 4.477 4.477 4.477 . 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 142
_Distance_constraint_stats_list.Viol_count 1
_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 0.0001
_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 3 CYS 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.000 0.000 1 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.000 0.000 . 0 "[ ]"
1 22 SER 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 TRP 0.000 0.000 . 0 "[ ]"
1 30 THR 0.000 0.000 . 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 LEU 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.000 0.000 . 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 GLN 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 THR 0.000 0.000 . 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.000 0.000 . 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.000 0.000 . 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.000 0.000 . 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.000 0.000 . 0 "[ ]"
1 74 ASN 0.000 0.000 . 0 "[ ]"
1 75 GLY 0.000 0.000 . 0 "[ ]"
1 76 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.000 0.000 . 0 "[ ]"
1 79 THR 0.000 0.000 1 0 "[ ]"
1 80 PRO 0.000 0.000 . 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 ALA 0.000 0.000 . 0 "[ ]"
1 83 THR 0.000 0.000 . 0 "[ ]"
1 84 CYS 0.000 0.000 . 0 "[ ]"
1 86 GLY 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 1 17 PHE HZ 1 80 PRO HD3 2.750 . 2.750 2.637 2.637 2.637 . 0 0 "[ ]" 4
2 1 17 PHE HZ 1 79 THR HA 3.040 . 3.040 2.611 2.611 2.611 . 0 0 "[ ]" 4
3 1 17 PHE QE 1 73 LYS HA 4.080 . 4.080 3.051 3.051 3.051 . 0 0 "[ ]" 4
4 1 17 PHE QE 1 79 THR HA 2.750 . 2.750 2.145 2.145 2.145 . 0 0 "[ ]" 4
5 1 17 PHE QE 1 73 LYS QE 4.510 . 4.510 3.852 3.852 3.852 . 0 0 "[ ]" 4
6 1 17 PHE QD 1 73 LYS HA 4.510 . 4.510 3.590 3.590 3.590 . 0 0 "[ ]" 4
7 1 17 PHE QD 1 79 THR HA 4.970 . 4.970 4.077 4.077 4.077 . 0 0 "[ ]" 4
8 1 17 PHE QD 1 73 LYS QE 2.750 . 2.750 2.100 2.100 2.100 . 0 0 "[ ]" 4
9 1 18 ASN HB3 1 45 TRP HZ2 5.500 . 5.500 4.005 4.005 4.005 . 0 0 "[ ]" 4
10 1 43 ALA MB 1 45 TRP HE3 3.040 . 3.040 3.040 3.040 3.040 . 0 0 "[ ]" 4
11 1 45 TRP HB2 1 45 TRP HD1 2.750 . 2.750 2.658 2.658 2.658 . 0 0 "[ ]" 4
12 1 29 TRP HZ2 1 60 PRO HA 5.500 . 5.500 4.203 4.203 4.203 . 0 0 "[ ]" 4
13 1 29 TRP HH2 1 60 PRO HA 4.970 . 4.970 3.881 3.881 3.881 . 0 0 "[ ]" 4
14 1 23 VAL MG2 1 29 TRP HH2 5.500 . 5.500 4.960 4.960 4.960 . 0 0 "[ ]" 4
15 1 29 TRP HE3 1 60 PRO QD 5.500 . 5.500 3.778 3.778 3.778 . 0 0 "[ ]" 4
16 1 29 TRP HE3 1 31 VAL HB 4.510 . 4.510 3.641 3.641 3.641 . 0 0 "[ ]" 4
17 1 29 TRP HE3 1 58 VAL HB 5.500 . 5.500 5.017 5.017 5.017 . 0 0 "[ ]" 4
18 1 73 LYS H 1 73 LYS QG 3.350 . 3.350 2.132 2.132 2.132 . 0 0 "[ ]" 4
19 1 5 VAL HB 1 82 ALA MB 4.080 . 4.080 2.402 2.402 2.402 . 0 0 "[ ]" 4
20 1 19 VAL MG1 1 79 THR MG 2.750 . 2.750 1.900 1.900 1.900 . 1 0 "[ ]" 4
21 1 35 LEU QD 1 41 ILE QG 3.350 . 3.350 2.257 2.257 2.257 . 0 0 "[ ]" 4
22 1 73 LYS QD 1 74 ASN H 5.500 . 5.500 4.505 4.505 4.505 . 0 0 "[ ]" 4
23 1 73 LYS HB3 1 74 ASN H 4.970 . 4.970 2.885 2.885 2.885 . 0 0 "[ ]" 4
24 1 12 GLU H 1 12 GLU QB 4.510 . 4.510 3.154 3.154 3.154 . 0 0 "[ ]" 4
25 1 13 TRP HE3 1 16 ARG QG 3.350 . 3.350 2.725 2.725 2.725 . 0 0 "[ ]" 4
26 1 39 GLN QG 1 73 LYS HA 4.080 . 4.080 3.338 3.338 3.338 . 0 0 "[ ]" 4
27 1 71 VAL MG2 1 79 THR HA 5.500 . 5.500 4.116 4.116 4.116 . 0 0 "[ ]" 4
28 1 23 VAL MG2 1 65 ASN HB3 5.500 . 5.500 4.537 4.537 4.537 . 0 0 "[ ]" 4
29 1 10 ALA MB 1 11 GLU HA 5.500 . 5.500 3.936 3.936 3.936 . 0 0 "[ ]" 4
30 1 35 LEU H 1 35 LEU HB2 2.750 . 2.750 2.296 2.296 2.296 . 0 0 "[ ]" 4
31 1 36 ASN H 1 39 GLN HB2 3.700 . 3.700 3.079 3.079 3.079 . 0 0 "[ ]" 4
32 1 65 ASN H 1 65 ASN HB2 3.040 . 3.040 2.830 2.830 2.830 . 0 0 "[ ]" 4
33 1 45 TRP HD1 1 68 GLY H 5.500 . 5.500 2.862 2.862 2.862 . 0 0 "[ ]" 4
34 1 73 LYS HB3 1 75 GLY H 4.510 . 4.510 2.551 2.551 2.551 . 0 0 "[ ]" 4
35 1 73 LYS HB3 1 76 SER H 4.510 . 4.510 2.876 2.876 2.876 . 0 0 "[ ]" 4
36 1 82 ALA H 1 83 THR MG 5.500 . 5.500 4.196 4.196 4.196 . 0 0 "[ ]" 4
37 1 17 PHE QE 1 80 PRO HD3 3.350 . 3.350 2.366 2.366 2.366 . 0 0 "[ ]" 4
38 1 17 PHE QE 1 73 LYS HB3 5.500 . 5.500 5.342 5.342 5.342 . 0 0 "[ ]" 4
39 1 9 ARG QD 1 17 PHE QD 4.080 . 4.080 2.583 2.583 2.583 . 0 0 "[ ]" 4
40 1 13 TRP HZ3 1 16 ARG QG 5.500 . 5.500 4.459 4.459 4.459 . 0 0 "[ ]" 4
41 1 73 LYS H 1 73 LYS QD 3.350 . 3.350 3.349 3.349 3.349 . 0 0 "[ ]" 4
42 1 59 THR HB 1 60 PRO QD 2.750 . 2.750 1.900 1.900 1.900 . 0 0 "[ ]" 4
43 1 71 VAL MG2 1 80 PRO QG 4.080 . 4.080 2.341 2.341 2.341 . 0 0 "[ ]" 4
44 1 31 VAL H 1 59 THR HA 5.500 . 5.500 3.680 3.680 3.680 . 0 0 "[ ]" 4
45 1 58 VAL MG1 1 59 THR HA 4.970 . 4.970 3.338 3.338 3.338 . 0 0 "[ ]" 4
46 1 3 CYS H 1 84 CYS QB 5.500 . 5.500 4.261 4.261 4.261 . 0 0 "[ ]" 4
47 1 12 GLU HA 1 13 TRP HE3 4.510 . 4.510 3.545 3.545 3.545 . 0 0 "[ ]" 4
48 1 16 ARG H 1 16 ARG QG 5.500 . 5.500 2.660 2.660 2.660 . 0 0 "[ ]" 4
49 1 17 PHE QD 1 79 THR MG 5.500 . 5.500 2.449 2.449 2.449 . 0 0 "[ ]" 4
50 1 17 PHE HZ 1 79 THR MG 5.500 . 5.500 3.618 3.618 3.618 . 0 0 "[ ]" 4
51 1 12 GLU HA 1 18 ASN H 5.500 . 5.500 3.345 3.345 3.345 . 0 0 "[ ]" 4
52 1 19 VAL H 1 45 TRP HH2 5.500 . 5.500 3.838 3.838 3.838 . 0 0 "[ ]" 4
53 1 19 VAL MG2 1 21 TYR QD 5.500 . 5.500 4.260 4.260 4.260 . 0 0 "[ ]" 4
54 1 21 TYR QE 1 80 PRO HD2 5.500 . 5.500 2.897 2.897 2.897 . 0 0 "[ ]" 4
55 1 21 TYR QD 1 22 SER H 5.500 . 5.500 3.796 3.796 3.796 . 0 0 "[ ]" 4
56 1 5 VAL MG1 1 23 VAL H 5.500 . 5.500 4.364 4.364 4.364 . 0 0 "[ ]" 4
57 1 23 VAL H 1 65 ASN HB2 5.500 . 5.500 3.351 3.351 3.351 . 0 0 "[ ]" 4
58 1 27 SER H 1 28 ALA MB 5.500 . 5.500 3.850 3.850 3.850 . 0 0 "[ ]" 4
59 1 23 VAL MG2 1 29 TRP HZ3 5.500 . 5.500 4.806 4.806 4.806 . 0 0 "[ ]" 4
60 1 29 TRP HZ3 1 30 THR HA 4.510 . 4.510 3.685 3.685 3.685 . 0 0 "[ ]" 4
61 1 29 TRP HZ3 1 58 VAL HB 3.700 . 3.700 3.223 3.223 3.223 . 0 0 "[ ]" 4
62 1 29 TRP HZ3 1 60 PRO QD 5.500 . 5.500 3.600 3.600 3.600 . 0 0 "[ ]" 4
63 1 29 TRP HZ2 1 60 PRO HG3 5.500 . 5.500 4.769 4.769 4.769 . 0 0 "[ ]" 4
64 1 29 TRP HZ2 1 67 PHE QD 5.500 . 5.500 3.218 3.218 3.218 . 0 0 "[ ]" 4
65 1 29 TRP HH2 1 31 VAL QG 5.500 . 5.500 2.813 2.813 2.813 . 0 0 "[ ]" 4
66 1 31 VAL H 1 58 VAL MG1 5.500 . 5.500 3.523 3.523 3.523 . 0 0 "[ ]" 4
67 1 33 LEU H 1 33 LEU MD1 5.500 . 5.500 3.884 3.884 3.884 . 0 0 "[ ]" 4
68 1 36 ASN H 1 80 PRO QB 5.500 . 5.500 4.427 4.427 4.427 . 0 0 "[ ]" 4
69 1 35 LEU QD 1 39 GLN H 5.500 . 5.500 3.868 3.868 3.868 . 0 0 "[ ]" 4
70 1 41 ILE HA 1 43 ALA H 4.970 . 4.970 3.733 3.733 3.733 . 0 0 "[ ]" 4
71 1 45 TRP HZ3 1 69 VAL HA 4.970 . 4.970 4.112 4.112 4.112 . 0 0 "[ ]" 4
72 1 45 TRP HZ3 1 70 THR HB 5.500 . 5.500 4.133 4.133 4.133 . 0 0 "[ ]" 4
73 1 48 ASN H 1 48 ASN QD 5.500 . 5.500 3.156 3.156 3.156 . 0 0 "[ ]" 4
74 1 48 ASN H 1 61 ASN HB3 5.500 . 5.500 4.239 4.239 4.239 . 0 0 "[ ]" 4
75 1 49 VAL HB 1 50 THR H 5.500 . 5.500 4.441 4.441 4.441 . 0 0 "[ ]" 4
76 1 49 VAL MG1 1 57 THR H 5.500 . 5.500 4.236 4.236 4.236 . 0 0 "[ ]" 4
77 1 27 SER HA 1 65 ASN QD 5.500 . 5.500 3.245 3.245 3.245 . 0 0 "[ ]" 4
78 1 64 GLY QA 1 66 THR H 5.500 . 5.500 3.096 3.096 3.096 . 0 0 "[ ]" 4
79 1 31 VAL QG 1 67 PHE QD 5.500 . 5.500 3.670 3.670 3.670 . 0 0 "[ ]" 4
80 1 33 LEU MD1 1 67 PHE QE 5.500 . 5.500 3.002 3.002 3.002 . 0 0 "[ ]" 4
81 1 67 PHE QE 1 69 VAL QG 5.500 . 5.500 2.226 2.226 2.226 . 0 0 "[ ]" 4
82 1 17 PHE QD 1 73 LYS H 5.500 . 5.500 4.265 4.265 4.265 . 0 0 "[ ]" 4
83 1 15 ASP HA 1 74 ASN H 5.500 . 5.500 4.646 4.646 4.646 . 0 0 "[ ]" 4
84 1 72 MET HB3 1 74 ASN H 5.500 . 5.500 3.909 3.909 3.909 . 0 0 "[ ]" 4
85 1 5 VAL MG2 1 23 VAL MG2 5.500 . 5.500 2.071 2.071 2.071 . 0 0 "[ ]" 4
86 1 9 ARG QD 1 79 THR MG 4.970 . 4.970 2.147 2.147 2.147 . 0 0 "[ ]" 4
87 1 11 GLU HB3 1 11 GLU QG 3.350 . 3.350 2.480 2.480 2.480 . 0 0 "[ ]" 4
88 1 15 ASP HB2 1 72 MET ME 4.510 . 4.510 3.508 3.508 3.508 . 0 0 "[ ]" 4
89 1 16 ARG HA 1 73 LYS QD 4.970 . 4.970 3.266 3.266 3.266 . 0 0 "[ ]" 4
90 1 16 ARG HB3 1 16 ARG QD 5.500 . 5.500 2.382 2.382 2.382 . 0 0 "[ ]" 4
91 1 18 ASN HA 1 19 VAL MG2 5.500 . 5.500 3.169 3.169 3.169 . 0 0 "[ ]" 4
92 1 18 ASN HA 1 70 THR MG 5.500 . 5.500 3.448 3.448 3.448 . 0 0 "[ ]" 4
93 1 19 VAL MG1 1 20 THR HA 5.500 . 5.500 3.996 3.996 3.996 . 0 0 "[ ]" 4
94 1 20 THR HA 1 69 VAL QG 5.500 . 5.500 4.406 4.406 4.406 . 0 0 "[ ]" 4
95 1 7 ALA HA 1 21 TYR HA 5.500 . 5.500 2.375 2.375 2.375 . 0 0 "[ ]" 4
96 1 5 VAL MG2 1 23 VAL HA 5.500 . 5.500 4.237 4.237 4.237 . 0 0 "[ ]" 4
97 1 23 VAL HA 1 84 CYS QB 5.500 . 5.500 4.783 4.783 4.783 . 0 0 "[ ]" 4
98 1 23 VAL MG1 1 24 SER HA 5.500 . 5.500 3.690 3.690 3.690 . 0 0 "[ ]" 4
99 1 26 SER QB 1 29 TRP HB3 5.500 . 5.500 4.282 4.282 4.282 . 0 0 "[ ]" 4
100 1 28 ALA HA 1 60 PRO HG2 5.500 . 5.500 3.614 3.614 3.614 . 0 0 "[ ]" 4
101 1 29 TRP HA 1 86 GLY QA 5.500 . 5.500 3.144 3.144 3.144 . 0 0 "[ ]" 4
102 1 30 THR HA 1 30 THR MG 2.750 . 2.750 2.105 2.105 2.105 . 0 0 "[ ]" 4
103 1 30 THR MG 1 31 VAL HA 5.500 . 5.500 4.567 4.567 4.567 . 0 0 "[ ]" 4
104 1 31 VAL QG 1 32 ASN HA 5.500 . 5.500 3.462 3.462 3.462 . 0 0 "[ ]" 4
105 1 32 ASN HA 1 58 VAL MG2 5.500 . 5.500 3.470 3.470 3.470 . 0 0 "[ ]" 4
106 1 33 LEU HA 1 34 ALA MB 4.510 . 4.510 3.927 3.927 3.927 . 0 0 "[ ]" 4
107 1 34 ALA HA 1 35 LEU QD 5.500 . 5.500 4.972 4.972 4.972 . 0 0 "[ ]" 4
108 1 36 ASN QB 1 78 THR MG 4.970 . 4.970 4.201 4.201 4.201 . 0 0 "[ ]" 4
109 1 38 SER HA 1 38 SER QB 4.080 . 4.080 2.232 2.232 2.232 . 0 0 "[ ]" 4
110 1 38 SER QB 1 74 ASN HB2 5.500 . 5.500 4.032 4.032 4.032 . 0 0 "[ ]" 4
111 1 39 GLN HA 1 40 THR MG 5.500 . 5.500 3.438 3.438 3.438 . 0 0 "[ ]" 4
112 1 39 GLN HB2 1 39 GLN QG 5.500 . 5.500 2.408 2.408 2.408 . 0 0 "[ ]" 4
113 1 41 ILE HB 1 41 ILE QG 4.510 . 4.510 2.324 2.324 2.324 . 0 0 "[ ]" 4
114 1 42 GLN QG 1 43 ALA MB 5.500 . 5.500 5.030 5.030 5.030 . 0 0 "[ ]" 4
115 1 41 ILE HB 1 41 ILE MD 4.080 . 4.080 2.381 2.381 2.381 . 0 0 "[ ]" 4
116 1 41 ILE MG 1 42 GLN HA 5.500 . 5.500 3.392 3.392 3.392 . 0 0 "[ ]" 4
117 1 41 ILE MG 1 43 ALA HA 5.500 . 5.500 4.049 4.049 4.049 . 0 0 "[ ]" 4
118 1 43 ALA MB 1 44 SER HA 5.500 . 5.500 3.880 3.880 3.880 . 0 0 "[ ]" 4
119 1 44 SER HA 1 69 VAL HB 5.500 . 5.500 4.204 4.204 4.204 . 0 0 "[ ]" 4
120 1 44 SER QB 1 47 ALA MB 5.500 . 5.500 3.959 3.959 3.959 . 0 0 "[ ]" 4
121 1 44 SER QB 1 49 VAL HB 4.510 . 4.510 2.852 2.852 2.852 . 0 0 "[ ]" 4
122 1 49 VAL HB 1 58 VAL MG2 5.500 . 5.500 4.030 4.030 4.030 . 0 0 "[ ]" 4
123 1 34 ALA MB 1 55 THR HA 4.970 . 4.970 3.803 3.803 3.803 . 0 0 "[ ]" 4
124 1 59 THR MG 1 60 PRO QD 5.500 . 5.500 3.007 3.007 3.007 . 0 0 "[ ]" 4
125 1 46 ASN QB 1 63 SER QB 5.500 . 5.500 4.203 4.203 4.203 . 0 0 "[ ]" 4
126 1 23 VAL HB 1 65 ASN HA 5.500 . 5.500 4.564 4.564 4.564 . 0 0 "[ ]" 4
127 1 23 VAL HB 1 65 ASN HB3 4.510 . 4.510 3.144 3.144 3.144 . 0 0 "[ ]" 4
128 1 68 GLY HA2 1 69 VAL QG 5.500 . 5.500 3.203 3.203 3.203 . 0 0 "[ ]" 4
129 1 33 LEU MD2 1 69 VAL QG 5.500 . 5.500 3.415 3.415 3.415 . 0 0 "[ ]" 4
130 1 69 VAL QG 1 70 THR HA 5.500 . 5.500 3.795 3.795 3.795 . 0 0 "[ ]" 4
131 1 42 GLN QB 1 70 THR HB 4.970 . 4.970 3.686 3.686 3.686 . 0 0 "[ ]" 4
132 1 16 ARG HB2 1 72 MET HA 4.510 . 4.510 2.739 2.739 2.739 . 0 0 "[ ]" 4
133 1 72 MET HA 1 72 MET QG 5.500 . 5.500 2.255 2.255 2.255 . 0 0 "[ ]" 4
134 1 73 LYS QE 1 73 LYS QG 4.510 . 4.510 2.357 2.357 2.357 . 0 0 "[ ]" 4
135 1 39 GLN QG 1 76 SER QB 4.970 . 4.970 1.901 1.901 1.901 . 0 0 "[ ]" 4
136 1 79 THR HA 1 79 THR MG 2.500 . 2.500 2.095 2.095 2.095 . 0 0 "[ ]" 4
137 1 34 ALA MB 1 81 ALA MB 3.350 . 3.350 2.554 2.554 2.554 . 0 0 "[ ]" 4
138 1 23 VAL MG1 1 84 CYS QB 5.500 . 5.500 2.364 2.364 2.364 . 0 0 "[ ]" 4
139 1 39 GLN QG 1 71 VAL MG2 5.500 . 5.500 4.889 4.889 4.889 . 0 0 "[ ]" 4
140 1 22 SER QB 1 66 THR HA 5.500 . 5.500 2.542 2.542 2.542 . 0 0 "[ ]" 4
141 1 33 LEU MD2 1 35 LEU QD 5.500 . 5.500 4.811 4.811 4.811 . 0 0 "[ ]" 4
142 1 56 ARG HA 1 56 ARG QG 5.500 . 5.500 2.176 2.176 2.176 . 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 204
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 0.299
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0132
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0299
_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 2 GLY 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.075 0.056 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 THR 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.034 0.034 1 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.000 0.000 . 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.000 0.000 . 0 "[ ]"
1 22 SER 0.006 0.006 1 0 "[ ]"
1 23 VAL 0.062 0.056 1 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
1 25 GLY 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 TRP 0.000 0.000 . 0 "[ ]"
1 30 THR 0.000 0.000 . 0 "[ ]"
1 31 VAL 0.076 0.056 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 LEU 0.009 0.009 1 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.001 0.001 1 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.003 0.001 1 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 GLN 0.001 0.001 1 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.001 0.001 1 0 "[ ]"
1 50 THR 0.000 0.000 . 0 "[ ]"
1 51 GLY 0.000 0.000 . 0 "[ ]"
1 52 SER 0.000 0.000 . 0 "[ ]"
1 53 GLY 0.000 0.000 . 0 "[ ]"
1 54 SER 0.000 0.000 . 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.044 0.034 1 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.001 0.001 1 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.000 0.000 . 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.000 0.000 . 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.001 0.001 1 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.178 0.177 1 0 "[ ]"
1 74 ASN 0.000 0.000 1 0 "[ ]"
1 75 GLY 0.177 0.177 1 0 "[ ]"
1 76 SER 0.001 0.001 1 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.000 0.000 . 0 "[ ]"
1 79 THR 0.000 0.000 . 0 "[ ]"
1 80 PRO 0.177 0.177 1 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 ALA 0.013 0.013 1 0 "[ ]"
1 83 THR 0.000 0.000 . 0 "[ ]"
1 84 CYS 0.006 0.006 1 0 "[ ]"
1 85 ALA 0.000 0.000 . 0 "[ ]"
1 86 GLY 0.000 0.000 . 0 "[ ]"
1 87 SER 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 1 73 LYS HB2 1 74 ASN H 3.700 . 3.700 1.971 1.971 1.971 . 0 0 "[ ]" 5
2 1 21 TYR H 1 57 THR HA 4.970 . 4.970 2.484 2.484 2.484 . 0 0 "[ ]" 5
3 1 12 GLU QB 1 13 TRP H 4.510 . 4.510 3.173 3.173 3.173 . 0 0 "[ ]" 5
4 1 7 ALA HA 1 22 SER H 3.700 . 3.700 2.976 2.976 2.976 . 0 0 "[ ]" 5
5 1 21 TYR HH 1 35 LEU HA 5.500 . 5.500 4.844 4.844 4.844 . 0 0 "[ ]" 5
6 1 7 ALA MB 1 21 TYR HH 4.080 . 4.080 3.497 3.497 3.497 . 0 0 "[ ]" 5
7 1 12 GLU H 1 12 GLU QB 4.080 . 4.080 1.913 1.913 1.913 . 0 0 "[ ]" 5
8 1 40 THR H 1 72 MET HB2 3.350 . 3.350 2.801 2.801 2.801 . 0 0 "[ ]" 5
9 1 72 MET HB2 1 74 ASN QD 4.510 . 4.510 2.399 2.399 2.399 . 0 0 "[ ]" 5
10 1 19 VAL HB 1 21 TYR QE 2.500 . 2.500 2.227 2.227 2.227 . 0 0 "[ ]" 5
11 1 21 TYR HB2 1 21 TYR QE 2.500 . 2.500 2.443 2.443 2.443 . 0 0 "[ ]" 5
12 1 21 TYR QD 1 33 LEU MD2 3.350 . 3.350 2.887 2.887 2.887 . 0 0 "[ ]" 5
13 1 2 GLY QA 1 80 PRO HD2 3.350 . 3.350 2.600 2.600 2.600 . 0 0 "[ ]" 5
14 1 5 VAL MG1 1 21 TYR HA 4.970 . 4.970 3.183 3.183 3.183 . 0 0 "[ ]" 5
15 1 71 VAL HB 1 72 MET HA 5.500 . 5.500 3.572 3.572 3.572 . 0 0 "[ ]" 5
16 1 6 THR HA 1 7 ALA MB 4.970 . 4.970 3.992 3.992 3.992 . 0 0 "[ ]" 5
17 1 9 ARG QG 1 19 VAL HA 4.510 . 4.510 3.660 3.660 3.660 . 0 0 "[ ]" 5
18 1 73 LYS QD 1 75 GLY HA3 3.350 . 3.350 3.527 3.527 3.527 0.177 1 0 "[ ]" 5
19 1 7 ALA MB 1 9 ARG HA 5.500 . 5.500 4.815 4.815 4.815 . 0 0 "[ ]" 5
20 1 35 LEU HA 1 35 LEU QD 2.500 . 2.500 1.902 1.902 1.902 . 0 0 "[ ]" 5
21 1 35 LEU HA 1 35 LEU HB3 2.750 . 2.750 2.355 2.355 2.355 . 0 0 "[ ]" 5
22 1 35 LEU HA 1 35 LEU HB2 4.510 . 4.510 2.996 2.996 2.996 . 0 0 "[ ]" 5
23 1 30 THR HB 1 85 ALA MB 3.350 . 3.350 1.904 1.904 1.904 . 0 0 "[ ]" 5
24 1 71 VAL HB 1 80 PRO HD2 4.970 . 4.970 4.528 4.528 4.528 . 0 0 "[ ]" 5
25 1 36 ASN QB 1 76 SER QB 4.510 . 4.510 3.411 3.411 3.411 . 0 0 "[ ]" 5
26 1 36 ASN QB 1 37 GLY QA 5.500 . 5.500 3.206 3.206 3.206 . 0 0 "[ ]" 5
27 1 36 ASN QB 1 76 SER QB 5.500 . 5.500 3.808 3.808 3.808 . 0 0 "[ ]" 5
28 1 6 THR MG 1 22 SER QB 3.350 . 3.350 1.912 1.912 1.912 . 0 0 "[ ]" 5
29 1 13 TRP HB2 1 16 ARG HB2 4.510 . 4.510 2.375 2.375 2.375 . 0 0 "[ ]" 5
30 1 12 GLU QB 1 17 PHE QB 4.970 . 4.970 3.258 3.258 3.258 . 0 0 "[ ]" 5
31 1 31 VAL QG 1 58 VAL MG2 3.040 . 3.040 1.899 1.899 1.899 0.001 1 0 "[ ]" 5
32 1 23 VAL MG1 1 31 VAL QG 2.500 . 2.500 2.217 2.217 2.217 . 0 0 "[ ]" 5
33 1 19 VAL MG1 1 21 TYR HB2 3.700 . 3.700 3.070 3.070 3.070 . 0 0 "[ ]" 5
34 1 16 ARG HA 1 16 ARG QG 3.350 . 3.350 2.023 2.023 2.023 . 0 0 "[ ]" 5
35 1 35 LEU HB3 1 39 GLN H 5.500 . 5.500 3.558 3.558 3.558 . 0 0 "[ ]" 5
36 1 35 LEU HB3 1 36 ASN H 3.350 . 3.350 2.386 2.386 2.386 . 0 0 "[ ]" 5
37 1 5 VAL MG1 1 82 ALA MB 2.500 . 2.500 1.887 1.887 1.887 0.013 1 0 "[ ]" 5
38 1 33 LEU HB2 1 58 VAL MG2 3.040 . 3.040 2.039 2.039 2.039 . 0 0 "[ ]" 5
39 1 31 VAL QG 1 33 LEU HB2 3.700 . 3.700 2.836 2.836 2.836 . 0 0 "[ ]" 5
40 1 33 LEU MD1 1 56 ARG HB2 4.970 . 4.970 3.434 3.434 3.434 . 0 0 "[ ]" 5
41 1 56 ARG HB2 1 58 VAL MG2 5.500 . 5.500 3.875 3.875 3.875 . 0 0 "[ ]" 5
42 1 49 VAL MG1 1 56 ARG HB2 4.080 . 4.080 3.048 3.048 3.048 . 0 0 "[ ]" 5
43 1 15 ASP H 1 15 ASP HB2 4.970 . 4.970 3.657 3.657 3.657 . 0 0 "[ ]" 5
44 1 15 ASP H 1 16 ARG HB2 5.500 . 5.500 5.037 5.037 5.037 . 0 0 "[ ]" 5
45 1 15 ASP HB2 1 16 ARG H 4.510 . 4.510 3.127 3.127 3.127 . 0 0 "[ ]" 5
46 1 16 ARG HB2 1 17 PHE H 3.350 . 3.350 2.323 2.323 2.323 . 0 0 "[ ]" 5
47 1 26 SER QB 1 27 SER H 2.500 . 2.500 2.133 2.133 2.133 . 0 0 "[ ]" 5
48 1 26 SER QB 1 28 ALA H 4.510 . 4.510 2.403 2.403 2.403 . 0 0 "[ ]" 5
49 1 32 ASN H 1 33 LEU H 5.500 . 5.500 4.028 4.028 4.028 . 0 0 "[ ]" 5
50 1 33 LEU H 1 33 LEU HA 4.080 . 4.080 2.934 2.934 2.934 . 0 0 "[ ]" 5
51 1 33 LEU H 1 33 LEU HB2 3.350 . 3.350 2.187 2.187 2.187 . 0 0 "[ ]" 5
52 1 35 LEU H 1 35 LEU HB3 2.500 . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 5
53 1 35 LEU H 1 55 THR MG 4.970 . 4.970 4.141 4.141 4.141 . 0 0 "[ ]" 5
54 1 35 LEU HB3 1 36 ASN H 4.510 . 4.510 2.377 2.377 2.377 . 0 0 "[ ]" 5
55 1 36 ASN QD 1 77 SER HA 3.040 . 3.040 3.039 3.039 3.039 . 0 0 "[ ]" 5
56 1 35 LEU QD 1 39 GLN H 5.500 . 5.500 3.743 3.743 3.743 . 0 0 "[ ]" 5
57 1 39 GLN HA 1 39 GLN QE 4.970 . 4.970 4.052 4.052 4.052 . 0 0 "[ ]" 5
58 1 36 ASN QB 1 39 GLN QE 4.970 . 4.970 4.441 4.441 4.441 . 0 0 "[ ]" 5
59 1 42 GLN H 1 42 GLN QG 4.970 . 4.970 3.661 3.661 3.661 . 0 0 "[ ]" 5
60 1 41 ILE HB 1 42 GLN H 3.040 . 3.040 2.536 2.536 2.536 . 0 0 "[ ]" 5
61 1 50 THR H 1 50 THR MG 3.350 . 3.350 3.000 3.000 3.000 . 0 0 "[ ]" 5
62 1 51 GLY QA 1 52 SER H 2.500 . 2.500 2.267 2.267 2.267 . 0 0 "[ ]" 5
63 1 51 GLY QA 1 53 GLY H 2.750 . 2.750 2.644 2.644 2.644 . 0 0 "[ ]" 5
64 1 56 ARG HB2 1 56 ARG HE 4.510 . 4.510 2.539 2.539 2.539 . 0 0 "[ ]" 5
65 1 41 ILE QG 1 56 ARG HE 4.510 . 4.510 2.324 2.324 2.324 . 0 0 "[ ]" 5
66 1 16 ARG HB2 1 16 ARG HE 3.350 . 3.350 2.271 2.271 2.271 . 0 0 "[ ]" 5
67 1 49 VAL HA 1 59 THR H 4.970 . 4.970 2.918 2.918 2.918 . 0 0 "[ ]" 5
68 1 47 ALA MB 1 59 THR H 4.510 . 4.510 2.901 2.901 2.901 . 0 0 "[ ]" 5
69 1 46 ASN QB 1 65 ASN H 4.080 . 4.080 3.753 3.753 3.753 . 0 0 "[ ]" 5
70 1 65 ASN HB2 1 66 THR H 5.500 . 5.500 3.614 3.614 3.614 . 0 0 "[ ]" 5
71 1 22 SER HA 1 67 PHE H 3.700 . 3.700 2.678 2.678 2.678 . 0 0 "[ ]" 5
72 1 40 THR MG 1 72 MET H 5.500 . 5.500 4.345 4.345 4.345 . 0 0 "[ ]" 5
73 1 38 SER QB 1 74 ASN QD 5.500 . 5.500 3.384 3.384 3.384 . 0 0 "[ ]" 5
74 1 73 LYS HB2 1 75 GLY H 4.970 . 4.970 3.212 3.212 3.212 . 0 0 "[ ]" 5
75 1 73 LYS HA 1 76 SER H 5.500 . 5.500 2.979 2.979 2.979 . 0 0 "[ ]" 5
76 1 75 GLY HA2 1 76 SER H 5.500 . 5.500 2.470 2.470 2.470 . 0 0 "[ ]" 5
77 1 76 SER QB 1 77 SER H 3.350 . 3.350 2.652 2.652 2.652 . 0 0 "[ ]" 5
78 1 77 SER QB 1 79 THR H 4.970 . 4.970 4.322 4.322 4.322 . 0 0 "[ ]" 5
79 1 33 LEU HG 1 82 ALA H 5.500 . 5.500 4.160 4.160 4.160 . 0 0 "[ ]" 5
80 1 17 PHE HZ 1 77 SER HA 5.500 . 5.500 4.583 4.583 4.583 . 0 0 "[ ]" 5
81 1 17 PHE HZ 1 76 SER QB 4.080 . 4.080 3.998 3.998 3.998 . 0 0 "[ ]" 5
82 1 17 PHE HZ 1 39 GLN HB3 4.970 . 4.970 3.691 3.691 3.691 . 0 0 "[ ]" 5
83 1 17 PHE QE 1 76 SER QB 4.510 . 4.510 2.916 2.916 2.916 . 0 0 "[ ]" 5
84 1 9 ARG QD 1 17 PHE QE 4.970 . 4.970 3.204 3.204 3.204 . 0 0 "[ ]" 5
85 1 17 PHE QE 1 73 LYS QB 5.500 . 5.500 4.138 4.138 4.138 . 0 0 "[ ]" 5
86 1 17 PHE QE 1 19 VAL HB 2.750 . 2.750 2.644 2.644 2.644 . 0 0 "[ ]" 5
87 1 9 ARG QG 1 17 PHE QE 4.510 . 4.510 4.109 4.109 4.109 . 0 0 "[ ]" 5
88 1 17 PHE QD 1 19 VAL HB 2.500 . 2.500 2.024 2.024 2.024 . 0 0 "[ ]" 5
89 1 9 ARG HB2 1 17 PHE QD 4.970 . 4.970 3.085 3.085 3.085 . 0 0 "[ ]" 5
90 1 23 VAL HB 1 29 TRP HD1 4.970 . 4.970 3.377 3.377 3.377 . 0 0 "[ ]" 5
91 1 22 SER HA 1 67 PHE QD 5.500 . 5.500 3.248 3.248 3.248 . 0 0 "[ ]" 5
92 1 13 TRP HZ3 1 18 ASN HB3 4.970 . 4.970 3.276 3.276 3.276 . 0 0 "[ ]" 5
93 1 13 TRP HZ3 1 18 ASN HB2 4.970 . 4.970 2.741 2.741 2.741 . 0 0 "[ ]" 5
94 1 13 TRP HZ3 1 70 THR MG 4.510 . 4.510 3.908 3.908 3.908 . 0 0 "[ ]" 5
95 1 23 VAL HB 1 29 TRP HH2 5.500 . 5.500 4.388 4.388 4.388 . 0 0 "[ ]" 5
96 1 73 LYS H 1 73 LYS HB3 4.080 . 4.080 2.770 2.770 2.770 . 0 0 "[ ]" 5
97 1 73 LYS H 1 73 LYS HB2 3.700 . 3.700 2.010 2.010 2.010 . 0 0 "[ ]" 5
98 1 39 GLN HB2 1 71 VAL HB 3.350 . 3.350 3.094 3.094 3.094 . 0 0 "[ ]" 5
99 1 35 LEU QD 1 39 GLN HB2 2.750 . 2.750 1.918 1.918 1.918 . 0 0 "[ ]" 5
100 1 35 LEU HG 1 39 GLN HB2 3.040 . 3.040 2.947 2.947 2.947 . 0 0 "[ ]" 5
101 1 33 LEU MD2 1 56 ARG HB3 5.500 . 5.500 2.966 2.966 2.966 . 0 0 "[ ]" 5
102 1 35 LEU QD 1 56 ARG HB2 3.700 . 3.700 3.563 3.563 3.563 . 0 0 "[ ]" 5
103 1 33 LEU HB2 1 35 LEU QD 3.700 . 3.700 2.251 2.251 2.251 . 0 0 "[ ]" 5
104 1 13 TRP HZ3 1 18 ASN HD21 4.080 . 4.080 2.875 2.875 2.875 . 0 0 "[ ]" 5
105 1 39 GLN QE 1 76 SER QB 3.700 . 3.700 2.064 2.064 2.064 . 0 0 "[ ]" 5
106 1 7 ALA H 1 7 ALA HA 3.350 . 3.350 2.658 2.658 2.658 . 0 0 "[ ]" 5
107 1 9 ARG H 1 9 ARG HB2 3.350 . 3.350 2.281 2.281 2.281 . 0 0 "[ ]" 5
108 1 9 ARG HB2 1 9 ARG HE 4.970 . 4.970 2.721 2.721 2.721 . 0 0 "[ ]" 5
109 1 13 TRP HZ3 1 18 ASN HA 5.500 . 5.500 3.609 3.609 3.609 . 0 0 "[ ]" 5
110 1 16 ARG H 1 16 ARG HB2 3.700 . 3.700 2.627 2.627 2.627 . 0 0 "[ ]" 5
111 1 16 ARG QG 1 17 PHE H 5.500 . 5.500 3.586 3.586 3.586 . 0 0 "[ ]" 5
112 1 9 ARG QG 1 17 PHE QD 3.350 . 3.350 3.093 3.093 3.093 . 0 0 "[ ]" 5
113 1 17 PHE QD 1 77 SER HA 4.510 . 4.510 3.293 3.293 3.293 . 0 0 "[ ]" 5
114 1 17 PHE QE 1 71 VAL HB 4.970 . 4.970 2.372 2.372 2.372 . 0 0 "[ ]" 5
115 1 17 PHE QE 1 78 THR HA 5.500 . 5.500 3.559 3.559 3.559 . 0 0 "[ ]" 5
116 1 6 THR H 1 21 TYR QD 5.500 . 5.500 3.599 3.599 3.599 . 0 0 "[ ]" 5
117 1 7 ALA MB 1 21 TYR QD 2.750 . 2.750 2.622 2.622 2.622 . 0 0 "[ ]" 5
118 1 21 TYR QD 1 33 LEU MD1 3.700 . 3.700 3.451 3.451 3.451 . 0 0 "[ ]" 5
119 1 22 SER QB 1 23 VAL H 4.080 . 4.080 2.459 2.459 2.459 . 0 0 "[ ]" 5
120 1 29 TRP HE3 1 30 THR MG 5.500 . 5.500 4.054 4.054 4.054 . 0 0 "[ ]" 5
121 1 29 TRP HH2 1 65 ASN HB2 5.500 . 5.500 4.341 4.341 4.341 . 0 0 "[ ]" 5
122 1 28 ALA H 1 29 TRP HB3 5.500 . 5.500 3.934 3.934 3.934 . 0 0 "[ ]" 5
123 1 37 GLY QA 1 39 GLN H 4.510 . 4.510 3.302 3.302 3.302 . 0 0 "[ ]" 5
124 1 17 PHE QE 1 39 GLN QE 3.700 . 3.700 1.960 1.960 1.960 . 0 0 "[ ]" 5
125 1 39 GLN HB3 1 39 GLN QE 5.500 . 5.500 3.070 3.070 3.070 . 0 0 "[ ]" 5
126 1 39 GLN QE 1 71 VAL HB 4.080 . 4.080 2.818 2.818 2.818 . 0 0 "[ ]" 5
127 1 40 THR H 1 71 VAL HB 4.510 . 4.510 2.904 2.904 2.904 . 0 0 "[ ]" 5
128 1 41 ILE HB 1 43 ALA H 4.080 . 4.080 3.367 3.367 3.367 . 0 0 "[ ]" 5
129 1 45 TRP H 1 45 TRP HD1 4.970 . 4.970 3.083 3.083 3.083 . 0 0 "[ ]" 5
130 1 53 GLY QA 1 55 THR H 3.350 . 3.350 2.921 2.921 2.921 . 0 0 "[ ]" 5
131 1 51 GLY QA 1 57 THR H 4.970 . 4.970 2.282 2.282 2.282 . 0 0 "[ ]" 5
132 1 46 ASN HA 1 61 ASN QD 5.500 . 5.500 3.672 3.672 3.672 . 0 0 "[ ]" 5
133 1 41 ILE MG 1 70 THR H 3.040 . 3.040 2.424 2.424 2.424 . 0 0 "[ ]" 5
134 1 71 VAL H 1 71 VAL HB 2.750 . 2.750 2.459 2.459 2.459 . 0 0 "[ ]" 5
135 1 71 VAL HB 1 72 MET H 3.350 . 3.350 2.042 2.042 2.042 . 0 0 "[ ]" 5
136 1 16 ARG HB3 1 73 LYS H 4.970 . 4.970 3.035 3.035 3.035 . 0 0 "[ ]" 5
137 1 73 LYS HA 1 74 ASN H 2.500 . 2.500 2.316 2.316 2.316 . 0 0 "[ ]" 5
138 1 76 SER QB 1 78 THR H 2.500 . 2.500 2.163 2.163 2.163 . 0 0 "[ ]" 5
139 1 4 SER HA 1 68 GLY HA3 4.510 . 4.510 2.616 2.616 2.616 . 0 0 "[ ]" 5
140 1 5 VAL HA 1 23 VAL MG1 5.500 . 5.500 3.630 3.630 3.630 . 0 0 "[ ]" 5
141 1 5 VAL MG1 1 23 VAL MG2 2.500 . 2.500 1.844 1.844 1.844 0.056 1 0 "[ ]" 5
142 1 8 THR HA 1 9 ARG HB2 4.080 . 4.080 2.131 2.131 2.131 . 0 0 "[ ]" 5
143 1 9 ARG HB3 1 9 ARG QD 4.970 . 4.970 2.347 2.347 2.347 . 0 0 "[ ]" 5
144 1 11 GLU HA 1 11 GLU HB2 4.080 . 4.080 2.582 2.582 2.582 . 0 0 "[ ]" 5
145 1 15 ASP HA 1 73 LYS HB2 5.500 . 5.500 2.803 2.803 2.803 . 0 0 "[ ]" 5
146 1 16 ARG HA 1 16 ARG HB2 3.040 . 3.040 2.472 2.472 2.472 . 0 0 "[ ]" 5
147 1 16 ARG HB3 1 16 ARG QG 4.510 . 4.510 2.351 2.351 2.351 . 0 0 "[ ]" 5
148 1 16 ARG QD 1 16 ARG QG 4.510 . 4.510 1.866 1.866 1.866 0.034 1 0 "[ ]" 5
149 1 16 ARG HB2 1 17 PHE HA 5.500 . 5.500 3.632 3.632 3.632 . 0 0 "[ ]" 5
150 1 10 ALA MB 1 19 VAL HA 5.500 . 5.500 4.261 4.261 4.261 . 0 0 "[ ]" 5
151 1 19 VAL HA 1 19 VAL HB 4.970 . 4.970 2.998 2.998 2.998 . 0 0 "[ ]" 5
152 1 21 TYR HA 1 82 ALA MB 4.510 . 4.510 3.319 3.319 3.319 . 0 0 "[ ]" 5
153 1 5 VAL HA 1 23 VAL MG2 4.080 . 4.080 1.894 1.894 1.894 0.006 1 0 "[ ]" 5
154 1 3 CYS HB2 1 25 GLY HA3 4.080 . 4.080 2.254 2.254 2.254 . 0 0 "[ ]" 5
155 1 3 CYS HB2 1 26 SER QB 5.500 . 5.500 3.902 3.902 3.902 . 0 0 "[ ]" 5
156 1 3 CYS HB3 1 23 VAL MG2 5.500 . 5.500 3.607 3.607 3.607 . 0 0 "[ ]" 5
157 1 3 CYS HB3 1 23 VAL MG1 3.700 . 3.700 2.988 2.988 2.988 . 0 0 "[ ]" 5
158 1 32 ASN HA 1 33 LEU HB2 5.500 . 5.500 3.762 3.762 3.762 . 0 0 "[ ]" 5
159 1 35 LEU HA 1 80 PRO QB 3.700 . 3.700 2.237 2.237 2.237 . 0 0 "[ ]" 5
160 1 38 SER HA 1 38 SER QB 4.080 . 4.080 2.062 2.062 2.062 . 0 0 "[ ]" 5
161 1 35 LEU QD 1 39 GLN HA 5.500 . 5.500 2.420 2.420 2.420 . 0 0 "[ ]" 5
162 1 39 GLN HA 1 71 VAL HB 3.700 . 3.700 3.037 3.037 3.037 . 0 0 "[ ]" 5
163 1 39 GLN QG 1 71 VAL HB 3.350 . 3.350 2.671 2.671 2.671 . 0 0 "[ ]" 5
164 1 41 ILE HB 1 41 ILE QG 3.700 . 3.700 2.319 2.319 2.319 . 0 0 "[ ]" 5
165 1 42 GLN QG 1 43 ALA MB 5.500 . 5.500 4.328 4.328 4.328 . 0 0 "[ ]" 5
166 1 41 ILE HB 1 42 GLN HA 3.040 . 3.040 2.340 2.340 2.340 . 0 0 "[ ]" 5
167 1 39 GLN HA 1 42 GLN QG 4.510 . 4.510 1.930 1.930 1.930 . 0 0 "[ ]" 5
168 1 39 GLN HA 1 42 GLN QG 4.970 . 4.970 1.900 1.900 1.900 0.000 1 0 "[ ]" 5
169 1 41 ILE MG 1 44 SER QB 2.750 . 2.750 2.689 2.689 2.689 . 0 0 "[ ]" 5
170 1 46 ASN HA 1 63 SER QB 3.700 . 3.700 2.758 2.758 2.758 . 0 0 "[ ]" 5
171 1 4 SER HA 1 5 VAL MG2 5.500 . 5.500 2.761 2.761 2.761 . 0 0 "[ ]" 5
172 1 33 LEU HA 1 56 ARG HB2 4.970 . 4.970 2.125 2.125 2.125 . 0 0 "[ ]" 5
173 1 41 ILE QG 1 56 ARG QD 4.970 . 4.970 2.075 2.075 2.075 . 0 0 "[ ]" 5
174 1 50 THR MG 1 58 VAL HA 5.500 . 5.500 3.816 3.816 3.816 . 0 0 "[ ]" 5
175 1 31 VAL QG 1 58 VAL HB 4.080 . 4.080 2.329 2.329 2.329 . 0 0 "[ ]" 5
176 1 60 PRO HA 1 60 PRO HB3 3.040 . 3.040 2.297 2.297 2.297 . 0 0 "[ ]" 5
177 1 23 VAL MG1 1 24 SER QB 5.500 . 5.500 3.709 3.709 3.709 . 0 0 "[ ]" 5
178 1 33 LEU MD2 1 69 VAL HB 4.510 . 4.510 3.020 3.020 3.020 . 0 0 "[ ]" 5
179 1 42 GLN QB 1 64 GLY QA 5.500 . 5.500 3.656 3.656 3.656 . 0 0 "[ ]" 5
180 1 71 VAL HA 1 71 VAL HB 2.500 . 2.500 2.344 2.344 2.344 . 0 0 "[ ]" 5
181 1 16 ARG HB3 1 71 VAL HA 5.500 . 5.500 4.282 4.282 4.282 . 0 0 "[ ]" 5
182 1 16 ARG QD 1 72 MET HA 5.500 . 5.500 2.242 2.242 2.242 . 0 0 "[ ]" 5
183 1 71 VAL HB 1 72 MET HB2 4.970 . 4.970 3.537 3.537 3.537 . 0 0 "[ ]" 5
184 1 42 GLN QB 1 71 VAL HA 4.080 . 4.080 2.486 2.486 2.486 . 0 0 "[ ]" 5
185 1 35 LEU HB3 1 71 VAL HA 5.500 . 5.500 2.854 2.854 2.854 . 0 0 "[ ]" 5
186 1 39 GLN HB3 1 71 VAL HA 3.350 . 3.350 1.899 1.899 1.899 0.001 1 0 "[ ]" 5
187 1 73 LYS HB2 1 73 LYS QE 5.500 . 5.500 2.349 2.349 2.349 . 0 0 "[ ]" 5
188 1 73 LYS HB3 1 75 GLY HA3 5.500 . 5.500 4.373 4.373 4.373 . 0 0 "[ ]" 5
189 1 36 ASN QB 1 37 GLY QA 5.500 . 5.500 3.451 3.451 3.451 . 0 0 "[ ]" 5
190 1 37 GLY QA 1 39 GLN QG 5.500 . 5.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 5
191 1 73 LYS QE 1 75 GLY HA3 5.500 . 5.500 2.472 2.472 2.472 . 0 0 "[ ]" 5
192 1 28 ALA MB 1 80 PRO HD2 3.040 . 3.040 2.506 2.506 2.506 . 0 0 "[ ]" 5
193 1 37 GLY QA 1 39 GLN HB2 5.500 . 5.500 2.190 2.190 2.190 . 0 0 "[ ]" 5
194 1 39 GLN HA 1 71 VAL MG2 4.080 . 4.080 2.791 2.791 2.791 . 0 0 "[ ]" 5
195 1 35 LEU HA 1 80 PRO HD3 2.750 . 2.750 1.972 1.972 1.972 . 0 0 "[ ]" 5
196 1 39 GLN HA 1 39 GLN HB2 4.080 . 4.080 2.162 2.162 2.162 . 0 0 "[ ]" 5
197 1 33 LEU HB2 1 82 ALA HA 4.970 . 4.970 3.507 3.507 3.507 . 0 0 "[ ]" 5
198 1 56 ARG H 1 56 ARG HB2 3.350 . 3.350 2.551 2.551 2.551 . 0 0 "[ ]" 5
199 1 4 SER QB 1 68 GLY HA3 5.500 . 5.500 2.324 2.324 2.324 . 0 0 "[ ]" 5
200 1 9 ARG HB3 1 9 ARG QG 4.510 . 4.510 2.003 2.003 2.003 . 0 0 "[ ]" 5
201 1 31 VAL QG 1 58 VAL MG1 4.970 . 4.970 2.342 2.342 2.342 . 0 0 "[ ]" 5
202 1 31 VAL QG 1 58 VAL MG2 3.040 . 3.040 2.085 2.085 2.085 . 0 0 "[ ]" 5
203 1 5 VAL MG2 1 39 GLN QG 4.510 . 4.510 1.937 1.937 1.937 . 0 0 "[ ]" 5
204 1 35 LEU QD 1 40 THR HA 3.700 . 3.700 2.522 2.522 2.522 . 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 52
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.016
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0052
_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 6 THR 0.001 0.001 1 0 "[ ]"
1 8 THR 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.000 0.000 . 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.000 0.000 . 0 "[ ]"
1 22 SER 0.001 0.001 1 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 32 ASN 0.012 0.012 1 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.003 0.003 1 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 50 THR 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.000 0.000 . 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.000 0.000 . 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.000 0.000 . 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.000 0.000 . 0 "[ ]"
1 81 ALA 0.003 0.003 1 0 "[ ]"
1 83 THR 0.012 0.012 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 1 6 THR H 1 22 SER O 2.300 . 2.500 2.102 2.102 2.102 . 0 0 "[ ]" 6
2 1 6 THR N 1 22 SER O 3.300 2.500 3.500 2.948 2.948 2.948 . 0 0 "[ ]" 6
3 1 13 TRP H 1 16 ARG O 2.300 . 2.500 2.119 2.119 2.119 . 0 0 "[ ]" 6
4 1 13 TRP N 1 16 ARG O 3.300 2.500 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 6
5 1 17 PHE H 1 71 VAL O 2.300 . 2.500 2.148 2.148 2.148 . 0 0 "[ ]" 6
6 1 17 PHE N 1 71 VAL O 3.300 2.500 3.500 3.083 3.083 3.083 . 0 0 "[ ]" 6
7 1 11 GLU O 1 18 ASN H 2.300 . 2.500 2.279 2.279 2.279 . 0 0 "[ ]" 6
8 1 11 GLU O 1 18 ASN N 3.300 2.500 3.500 3.209 3.209 3.209 . 0 0 "[ ]" 6
9 1 19 VAL H 1 69 VAL O 2.300 . 2.500 2.150 2.150 2.150 . 0 0 "[ ]" 6
10 1 19 VAL N 1 69 VAL O 3.300 2.500 3.500 2.974 2.974 2.974 . 0 0 "[ ]" 6
11 1 8 THR O 1 20 THR H 2.300 . 2.500 2.146 2.146 2.146 . 0 0 "[ ]" 6
12 1 8 THR O 1 20 THR N 3.300 2.500 3.500 2.941 2.941 2.941 . 0 0 "[ ]" 6
13 1 21 TYR H 1 67 PHE O 2.300 . 2.500 2.338 2.338 2.338 . 0 0 "[ ]" 6
14 1 21 TYR N 1 67 PHE O 3.300 2.500 3.500 2.966 2.966 2.966 . 0 0 "[ ]" 6
15 1 6 THR O 1 22 SER H 2.300 . 2.500 2.501 2.501 2.501 0.001 1 0 "[ ]" 6
16 1 6 THR O 1 22 SER N 3.300 2.500 3.500 3.230 3.230 3.230 . 0 0 "[ ]" 6
17 1 23 VAL H 1 65 ASN O 2.300 . 2.500 2.226 2.226 2.226 . 0 0 "[ ]" 6
18 1 23 VAL N 1 65 ASN O 3.300 2.500 3.500 3.090 3.090 3.090 . 0 0 "[ ]" 6
19 1 32 ASN H 1 83 THR O 2.300 . 2.500 2.414 2.414 2.414 . 0 0 "[ ]" 6
20 1 32 ASN N 1 83 THR O 3.300 2.500 3.500 3.152 3.152 3.152 . 0 0 "[ ]" 6
21 1 33 LEU H 1 56 ARG O 2.300 . 2.500 2.180 2.180 2.180 . 0 0 "[ ]" 6
22 1 33 LEU N 1 56 ARG O 3.300 2.500 3.500 3.071 3.071 3.071 . 0 0 "[ ]" 6
23 1 34 ALA H 1 81 ALA O 2.300 . 2.500 2.503 2.503 2.503 0.003 1 0 "[ ]" 6
24 1 34 ALA N 1 81 ALA O 3.300 2.500 3.500 3.111 3.111 3.111 . 0 0 "[ ]" 6
25 1 45 TRP H 1 68 GLY O 2.300 . 2.500 2.271 2.271 2.271 . 0 0 "[ ]" 6
26 1 45 TRP N 1 68 GLY O 3.300 2.500 3.500 3.214 3.214 3.214 . 0 0 "[ ]" 6
27 1 48 ASN H 1 59 THR O 2.300 . 2.500 2.233 2.233 2.233 . 0 0 "[ ]" 6
28 1 48 ASN N 1 59 THR O 3.300 2.500 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 6
29 1 50 THR H 1 57 THR O 2.300 . 2.500 2.233 2.233 2.233 . 0 0 "[ ]" 6
30 1 50 THR N 1 57 THR O 3.300 2.500 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 6
31 1 33 LEU O 1 56 ARG H 2.300 . 2.500 2.199 2.199 2.199 . 0 0 "[ ]" 6
32 1 33 LEU O 1 56 ARG N 3.300 2.500 3.500 3.069 3.069 3.069 . 0 0 "[ ]" 6
33 1 50 THR O 1 57 THR H 2.300 . 2.500 2.129 2.129 2.129 . 0 0 "[ ]" 6
34 1 50 THR O 1 57 THR N 3.300 2.500 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 6
35 1 31 VAL O 1 58 VAL H 2.300 . 2.500 2.195 2.195 2.195 . 0 0 "[ ]" 6
36 1 31 VAL O 1 58 VAL N 3.300 2.500 3.500 2.830 2.830 2.830 . 0 0 "[ ]" 6
37 1 21 TYR O 1 67 PHE H 2.300 . 2.500 2.109 2.109 2.109 . 0 0 "[ ]" 6
38 1 21 TYR O 1 67 PHE N 3.300 2.500 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 6
39 1 45 TRP O 1 68 GLY H 2.300 . 2.500 2.300 2.300 2.300 . 0 0 "[ ]" 6
40 1 45 TRP O 1 68 GLY N 3.300 2.500 3.500 3.169 3.169 3.169 . 0 0 "[ ]" 6
41 1 19 VAL O 1 69 VAL H 2.300 . 2.500 2.307 2.307 2.307 . 0 0 "[ ]" 6
42 1 19 VAL O 1 69 VAL N 3.300 2.500 3.500 3.207 3.207 3.207 . 0 0 "[ ]" 6
43 1 43 ALA O 1 70 THR H 2.300 . 2.500 2.344 2.344 2.344 . 0 0 "[ ]" 6
44 1 43 ALA O 1 70 THR N 3.300 2.500 3.500 3.290 3.290 3.290 . 0 0 "[ ]" 6
45 1 17 PHE O 1 71 VAL H 2.300 . 2.500 2.401 2.401 2.401 . 0 0 "[ ]" 6
46 1 17 PHE O 1 71 VAL N 3.300 2.500 3.500 3.339 3.339 3.339 . 0 0 "[ ]" 6
47 1 40 THR O 1 72 MET H 2.300 . 2.500 2.182 2.182 2.182 . 0 0 "[ ]" 6
48 1 40 THR O 1 72 MET N 3.300 2.500 3.500 3.039 3.039 3.039 . 0 0 "[ ]" 6
49 1 15 ASP O 1 73 LYS H 2.300 . 2.500 2.500 2.500 2.500 . 0 0 "[ ]" 6
50 1 15 ASP O 1 73 LYS N 3.300 2.500 3.500 3.470 3.470 3.470 . 0 0 "[ ]" 6
51 1 32 ASN O 1 83 THR H 2.300 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 6
52 1 32 ASN O 1 83 THR N 3.300 2.500 3.500 3.187 3.187 3.187 . 0 0 "[ ]" 6
stop_
save_
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