NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482898 |
1tin   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tin
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 592
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 3.974
_Distance_constraint_stats_list.Viol_max 0.564
_Distance_constraint_stats_list.Viol_rms 0.0427
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0846
_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 2 SER 0.000 0.000 . 0 "[ ]"
1 3 SER 0.000 0.000 . 0 "[ ]"
1 4 CYS 0.051 0.051 1 0 "[ ]"
1 5 PRO 0.051 0.051 1 0 "[ ]"
1 6 GLY 0.054 0.054 1 0 "[ ]"
1 7 LYS 0.128 0.073 1 0 "[ ]"
1 8 SER 0.030 0.030 1 0 "[ ]"
1 9 SER 0.121 0.039 1 0 "[ ]"
1 10 TRP 0.618 0.390 1 0 "[ ]"
1 11 PRO 0.000 0.000 . 0 "[ ]"
1 12 HIS 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.015 0.015 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 VAL 0.120 0.057 1 0 "[ ]"
1 17 GLY 0.049 0.034 1 0 "[ ]"
1 18 GLY 0.000 0.000 . 0 "[ ]"
1 19 SER 0.008 0.008 1 0 "[ ]"
1 20 VAL 0.016 0.016 1 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 LYS 0.604 0.346 1 0 "[ ]"
1 23 ALA 0.016 0.016 1 0 "[ ]"
1 24 ILE 0.139 0.088 1 0 "[ ]"
1 25 ILE 1.435 0.564 1 1 [+]
1 26 GLU 0.048 0.048 1 0 "[ ]"
1 27 ARG 0.000 0.000 . 0 "[ ]"
1 28 GLN 0.044 0.022 1 0 "[ ]"
1 29 ASN 0.229 0.073 1 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 ASN 0.014 0.014 1 0 "[ ]"
1 32 VAL 0.044 0.044 1 0 "[ ]"
1 33 LYS 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.414 0.414 1 0 "[ ]"
1 35 VAL 0.007 0.007 1 0 "[ ]"
1 36 ILE 0.000 0.000 . 0 "[ ]"
1 37 LEU 0.030 0.030 1 0 "[ ]"
1 38 GLU 0.000 0.000 . 0 "[ ]"
1 39 GLU 0.000 0.000 . 0 "[ ]"
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 41 THR 0.000 0.000 . 0 "[ ]"
1 42 PRO 0.000 0.000 . 0 "[ ]"
1 43 VAL 0.032 0.023 1 0 "[ ]"
1 44 THR 0.009 0.009 1 0 "[ ]"
1 45 LYS 0.000 0.000 . 0 "[ ]"
1 46 ASP 0.098 0.098 1 0 "[ ]"
1 47 PHE 0.098 0.098 1 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 49 CYS 0.050 0.050 1 0 "[ ]"
1 50 ASN 0.014 0.014 1 0 "[ ]"
1 51 ARG 0.014 0.014 1 0 "[ ]"
1 52 VAL 1.005 0.564 1 1 [+]
1 53 ARG 0.080 0.030 1 0 "[ ]"
1 54 ILE 0.361 0.250 1 0 "[ ]"
1 55 TRP 0.019 0.019 1 0 "[ ]"
1 56 VAL 0.041 0.041 1 0 "[ ]"
1 57 ASN 0.000 0.000 . 0 "[ ]"
1 58 LYS 0.000 0.000 . 0 "[ ]"
1 59 ARG 0.000 0.000 . 0 "[ ]"
1 60 GLY 0.000 0.000 . 0 "[ ]"
1 61 LEU 0.000 0.000 . 0 "[ ]"
1 62 VAL 0.152 0.084 1 0 "[ ]"
1 63 VAL 0.050 0.040 1 0 "[ ]"
1 64 SER 0.117 0.084 1 0 "[ ]"
1 65 PRO 0.033 0.033 1 0 "[ ]"
1 66 PRO 0.000 0.000 . 0 "[ ]"
1 67 ARG 0.016 0.016 1 0 "[ ]"
1 68 ILE 0.532 0.439 1 0 "[ ]"
1 69 GLY 0.450 0.439 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 4 CYS H 1 4 CYS HA 3.000 . 3.500 2.757 2.757 2.757 . 0 0 "[ ]" 1
2 1 4 CYS H 1 4 CYS HB3 3.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1
3 1 4 CYS H 1 4 CYS HB2 3.000 . 3.000 2.901 2.901 2.901 . 0 0 "[ ]" 1
4 1 4 CYS HA 1 4 CYS HB3 3.000 . 3.500 2.382 2.382 2.382 . 0 0 "[ ]" 1
5 1 4 CYS HA 1 4 CYS HB2 3.000 . 8.000 3.028 3.028 3.028 . 0 0 "[ ]" 1
6 1 5 PRO HA 1 5 PRO HB3 3.000 . 3.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
7 1 5 PRO HA 1 5 PRO HB2 2.500 . 5.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
8 1 7 LYS H 1 7 LYS HB3 2.000 . 5.000 2.627 2.627 2.627 . 0 0 "[ ]" 1
9 1 7 LYS H 1 7 LYS HB2 2.500 . 3.000 2.528 2.528 2.528 . 0 0 "[ ]" 1
10 1 7 LYS H 1 7 LYS HA 3.000 . 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 1
11 1 7 LYS HA 1 7 LYS HB3 3.000 . 3.000 3.044 3.044 3.044 0.044 1 0 "[ ]" 1
12 1 7 LYS HA 1 7 LYS HB2 2.500 . 3.000 2.594 2.594 2.594 . 0 0 "[ ]" 1
13 1 8 SER HA 1 8 SER HB3 3.000 . 3.000 2.390 2.390 2.390 . 0 0 "[ ]" 1
14 1 8 SER HA 1 8 SER HB2 2.500 . 3.000 2.752 2.752 2.752 . 0 0 "[ ]" 1
15 1 8 SER H 1 8 SER HA 2.500 . 5.000 2.831 2.831 2.831 . 0 0 "[ ]" 1
16 1 9 SER H 1 9 SER HA 3.000 . 3.500 2.910 2.910 2.910 . 0 0 "[ ]" 1
17 1 9 SER H 1 9 SER HB2 3.000 . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
18 1 9 SER H 1 9 SER HB3 3.000 . 5.000 3.377 3.377 3.377 . 0 0 "[ ]" 1
19 1 9 SER HA 1 9 SER HB2 2.500 . 2.500 2.537 2.537 2.537 0.037 1 0 "[ ]" 1
20 1 9 SER HA 1 9 SER HB3 2.500 . 2.500 2.539 2.539 2.539 0.039 1 0 "[ ]" 1
21 1 10 TRP H 1 10 TRP HB2 2.500 . 4.000 2.138 2.138 2.138 . 0 0 "[ ]" 1
22 1 10 TRP H 1 10 TRP HB3 3.000 . 5.000 3.474 3.474 3.474 . 0 0 "[ ]" 1
23 1 10 TRP HA 1 10 TRP HB3 3.000 . 3.000 2.716 2.716 2.716 . 0 0 "[ ]" 1
24 1 11 PRO HA 1 11 PRO HB3 2.500 . 2.500 2.320 2.320 2.320 . 0 0 "[ ]" 1
25 1 14 VAL H 1 14 VAL HA 3.000 . 4.000 2.820 2.820 2.820 . 0 0 "[ ]" 1
26 1 14 VAL H 1 14 VAL HB 2.000 . 3.000 2.351 2.351 2.351 . 0 0 "[ ]" 1
27 1 14 VAL H 1 14 VAL MG1 2.500 . 4.500 3.722 3.722 3.722 . 0 0 "[ ]" 1
28 1 14 VAL H 1 14 VAL MG2 2.500 . 6.500 2.310 2.310 2.310 . 0 0 "[ ]" 1
29 1 14 VAL HA 1 14 VAL HB 3.000 . 3.500 3.055 3.055 3.055 . 0 0 "[ ]" 1
30 1 14 VAL HA 1 14 VAL MG1 2.500 . 4.500 2.452 2.452 2.452 . 0 0 "[ ]" 1
31 1 14 VAL HA 1 14 VAL MG2 2.500 . 4.500 2.299 2.299 2.299 . 0 0 "[ ]" 1
32 1 16 VAL H 1 16 VAL HA 3.000 . 3.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
33 1 16 VAL H 1 16 VAL HB 3.000 . 4.000 2.742 2.742 2.742 . 0 0 "[ ]" 1
34 1 16 VAL H 1 16 VAL MG1 4.000 . 5.500 3.903 3.903 3.903 . 0 0 "[ ]" 1
35 1 16 VAL H 1 16 VAL MG2 3.500 . 6.500 2.529 2.529 2.529 . 0 0 "[ ]" 1
36 1 16 VAL HA 1 16 VAL HB 3.000 . 3.000 3.057 3.057 3.057 0.057 1 0 "[ ]" 1
37 1 16 VAL HA 1 16 VAL MG1 4.000 . 4.500 2.157 2.157 2.157 . 0 0 "[ ]" 1
38 1 16 VAL HA 1 16 VAL MG2 3.500 . 4.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
39 1 17 GLY H 1 17 GLY HA3 2.500 . 4.000 2.950 2.950 2.950 . 0 0 "[ ]" 1
40 1 17 GLY H 1 17 GLY HA2 2.500 . 4.000 2.390 2.390 2.390 . 0 0 "[ ]" 1
41 1 18 GLY H 1 18 GLY HA3 2.500 . 3.500 2.331 2.331 2.331 . 0 0 "[ ]" 1
42 1 18 GLY H 1 18 GLY HA2 2.500 . 3.500 2.855 2.855 2.855 . 0 0 "[ ]" 1
43 1 19 SER H 1 19 SER HA 2.500 . 3.000 2.780 2.780 2.780 . 0 0 "[ ]" 1
44 1 19 SER H 1 19 SER HB3 3.000 . 3.500 3.085 3.085 3.085 . 0 0 "[ ]" 1
45 1 19 SER HA 1 19 SER HB3 2.000 . 2.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
46 1 20 VAL H 1 20 VAL HA 3.000 . 3.000 2.797 2.797 2.797 . 0 0 "[ ]" 1
47 1 20 VAL H 1 20 VAL HB 2.500 . 3.000 2.368 2.368 2.368 . 0 0 "[ ]" 1
48 1 20 VAL H 1 20 VAL MG1 4.000 . 5.500 3.727 3.727 3.727 . 0 0 "[ ]" 1
49 1 20 VAL H 1 20 VAL MG2 3.500 . 6.500 2.447 2.447 2.447 . 0 0 "[ ]" 1
50 1 20 VAL HA 1 20 VAL HB 3.000 . 5.000 3.053 3.053 3.053 . 0 0 "[ ]" 1
51 1 20 VAL HA 1 20 VAL MG1 4.000 . 4.500 2.546 2.546 2.546 . 0 0 "[ ]" 1
52 1 20 VAL HA 1 20 VAL MG2 3.500 . 4.500 2.106 2.106 2.106 . 0 0 "[ ]" 1
53 1 21 ALA H 1 21 ALA MB 3.500 . 4.500 2.077 2.077 2.077 . 0 0 "[ ]" 1
54 1 22 LYS H 1 22 LYS HA 2.500 . 3.000 2.821 2.821 2.821 . 0 0 "[ ]" 1
55 1 22 LYS H 1 22 LYS HB3 2.500 . 2.500 2.461 2.461 2.461 . 0 0 "[ ]" 1
56 1 22 LYS H 1 22 LYS HB2 2.500 . 3.000 2.563 2.563 2.563 . 0 0 "[ ]" 1
57 1 22 LYS H 1 22 LYS HG3 3.500 . 5.000 4.484 4.484 4.484 . 0 0 "[ ]" 1
58 1 22 LYS H 1 22 LYS HG2 3.000 . 5.000 4.376 4.376 4.376 . 0 0 "[ ]" 1
59 1 22 LYS HA 1 22 LYS HB3 2.500 . 5.000 3.060 3.060 3.060 . 0 0 "[ ]" 1
60 1 22 LYS HA 1 22 LYS HB2 2.500 . 4.000 2.469 2.469 2.469 . 0 0 "[ ]" 1
61 1 22 LYS CG 1 22 LYS HA 3.500 . 5.000 2.783 2.783 2.783 . 0 0 "[ ]" 1
62 1 23 ALA H 1 23 ALA HA 3.000 . 3.000 2.816 2.816 2.816 . 0 0 "[ ]" 1
63 1 23 ALA H 1 23 ALA MB 3.500 . 4.500 2.199 2.199 2.199 . 0 0 "[ ]" 1
64 1 24 ILE H 1 24 ILE HA 3.000 . 3.000 2.839 2.839 2.839 . 0 0 "[ ]" 1
65 1 24 ILE H 1 24 ILE HB 2.500 . 2.500 2.588 2.588 2.588 0.088 1 0 "[ ]" 1
66 1 24 ILE H 1 24 ILE HG13 4.000 . 5.000 2.082 2.082 2.082 . 0 0 "[ ]" 1
67 1 24 ILE H 1 24 ILE HG12 2.500 . 2.500 2.551 2.551 2.551 0.051 1 0 "[ ]" 1
68 1 24 ILE H 1 24 ILE MG 4.000 . 6.500 3.704 3.704 3.704 . 0 0 "[ ]" 1
69 1 24 ILE H 1 24 ILE MD 2.500 . 6.500 3.678 3.678 3.678 . 0 0 "[ ]" 1
70 1 24 ILE HA 1 24 ILE HB 3.000 . 4.000 3.058 3.058 3.058 . 0 0 "[ ]" 1
71 1 24 ILE HA 1 24 ILE HG13 4.000 . 4.000 3.492 3.492 3.492 . 0 0 "[ ]" 1
72 1 24 ILE HA 1 24 ILE HG12 3.500 . 5.000 2.421 2.421 2.421 . 0 0 "[ ]" 1
73 1 24 ILE HA 1 24 ILE MG 4.000 . 4.000 2.272 2.272 2.272 . 0 0 "[ ]" 1
74 1 24 ILE HA 1 24 ILE MD 2.500 . 6.500 3.525 3.525 3.525 . 0 0 "[ ]" 1
75 1 25 ILE H 1 25 ILE HA 3.000 . 3.000 2.878 2.878 2.878 . 0 0 "[ ]" 1
76 1 25 ILE H 1 25 ILE HB 2.500 . 2.500 2.295 2.295 2.295 . 0 0 "[ ]" 1
77 1 25 ILE H 1 25 ILE HG13 4.000 . 5.000 2.573 2.573 2.573 . 0 0 "[ ]" 1
78 1 25 ILE H 1 25 ILE HG12 2.500 . 5.000 3.940 3.940 3.940 . 0 0 "[ ]" 1
79 1 25 ILE HA 1 25 ILE HG13 3.000 . 3.000 2.476 2.476 2.476 . 0 0 "[ ]" 1
80 1 25 ILE HA 1 25 ILE HG12 3.500 . 5.000 2.773 2.773 2.773 . 0 0 "[ ]" 1
81 1 25 ILE HA 1 25 ILE MG 4.000 . 4.000 2.411 2.411 2.411 . 0 0 "[ ]" 1
82 1 26 GLU H 1 26 GLU HA 3.000 . 3.500 2.883 2.883 2.883 . 0 0 "[ ]" 1
83 1 26 GLU H 1 26 GLU HB3 3.000 . 5.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
84 1 26 GLU H 1 26 GLU HB2 2.500 . 2.500 2.393 2.393 2.393 . 0 0 "[ ]" 1
85 1 26 GLU HA 1 26 GLU HB3 2.500 . 2.500 2.548 2.548 2.548 0.048 1 0 "[ ]" 1
86 1 26 GLU HA 1 26 GLU HB2 2.500 . 4.000 3.058 3.058 3.058 . 0 0 "[ ]" 1
87 1 28 GLN H 1 28 GLN HA 3.000 . 3.500 2.917 2.917 2.917 . 0 0 "[ ]" 1
88 1 28 GLN H 1 28 GLN HB3 2.500 . 4.000 2.852 2.852 2.852 . 0 0 "[ ]" 1
89 1 28 GLN H 1 28 GLN HB2 2.500 . 3.000 2.281 2.281 2.281 . 0 0 "[ ]" 1
90 1 28 GLN HA 1 28 GLN HB3 2.500 . 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1
91 1 28 GLN HA 1 28 GLN HB2 2.500 . 5.000 2.698 2.698 2.698 . 0 0 "[ ]" 1
92 1 29 ASN H 1 29 ASN HB3 3.000 . 3.500 2.996 2.996 2.996 . 0 0 "[ ]" 1
93 1 29 ASN H 1 29 ASN HB2 3.000 . 3.500 3.058 3.058 3.058 . 0 0 "[ ]" 1
94 1 29 ASN HA 1 29 ASN HB3 3.000 . 5.000 3.041 3.041 3.041 . 0 0 "[ ]" 1
95 1 29 ASN HA 1 29 ASN HB2 3.000 . 3.500 2.631 2.631 2.631 . 0 0 "[ ]" 1
96 1 30 PRO HA 1 30 PRO HB3 2.500 . 3.000 2.325 2.325 2.325 . 0 0 "[ ]" 1
97 1 31 ASN H 1 31 ASN HA 2.500 . 3.500 2.920 2.920 2.920 . 0 0 "[ ]" 1
98 1 31 ASN H 1 31 ASN HB3 3.000 . 4.000 3.606 3.606 3.606 . 0 0 "[ ]" 1
99 1 31 ASN H 1 31 ASN HB2 2.500 . 2.500 2.514 2.514 2.514 0.014 1 0 "[ ]" 1
100 1 31 ASN HA 1 31 ASN HB2 3.000 . 5.000 3.057 3.057 3.057 . 0 0 "[ ]" 1
101 1 31 ASN HA 1 31 ASN HB3 2.500 . 2.500 2.475 2.475 2.475 . 0 0 "[ ]" 1
102 1 32 VAL H 1 32 VAL HA 2.500 . 5.000 2.942 2.942 2.942 . 0 0 "[ ]" 1
103 1 32 VAL H 1 32 VAL HB 3.500 . 5.000 3.611 3.611 3.611 . 0 0 "[ ]" 1
104 1 33 LYS H 1 33 LYS HA 3.000 . 3.500 2.937 2.937 2.937 . 0 0 "[ ]" 1
105 1 33 LYS H 1 33 LYS HB3 3.000 . 5.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
106 1 33 LYS H 1 33 LYS HB2 2.000 . 2.500 2.468 2.468 2.468 . 0 0 "[ ]" 1
107 1 33 LYS HA 1 33 LYS HB3 2.500 . 3.000 2.502 2.502 2.502 . 0 0 "[ ]" 1
108 1 33 LYS HA 1 33 LYS HB2 2.500 . 4.000 3.062 3.062 3.062 . 0 0 "[ ]" 1
109 1 34 ALA H 1 34 ALA MB 3.500 . 4.000 2.198 2.198 2.198 . 0 0 "[ ]" 1
110 1 35 VAL H 1 35 VAL HA 2.500 . 3.500 2.979 2.979 2.979 . 0 0 "[ ]" 1
111 1 35 VAL H 1 35 VAL HB 3.000 . 5.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
112 1 35 VAL HA 1 35 VAL HB 3.000 . 5.000 2.329 2.329 2.329 . 0 0 "[ ]" 1
113 1 36 ILE H 1 36 ILE HA 3.000 . 5.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
114 1 36 ILE H 1 36 ILE HB 2.500 . 3.000 2.834 2.834 2.834 . 0 0 "[ ]" 1
115 1 36 ILE H 1 36 ILE MD 2.000 . 6.500 4.319 4.319 4.319 . 0 0 "[ ]" 1
116 1 36 ILE H 1 36 ILE MG 2.500 . 5.500 3.940 3.940 3.940 . 0 0 "[ ]" 1
117 1 37 LEU H 1 37 LEU HB3 2.500 . 4.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
118 1 37 LEU H 1 37 LEU HB2 2.500 . 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
119 1 37 LEU HA 1 37 LEU HB3 2.500 . 3.500 2.431 2.431 2.431 . 0 0 "[ ]" 1
120 1 37 LEU HA 1 37 LEU HB2 2.500 . 3.500 2.604 2.604 2.604 . 0 0 "[ ]" 1
121 1 37 LEU HA 1 37 LEU HG 2.500 . 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 1
122 1 41 THR H 1 41 THR HG1 3.000 . 6.500 2.206 2.206 2.206 . 0 0 "[ ]" 1
123 1 41 THR H 1 41 THR HA 2.500 . 3.500 2.754 2.754 2.754 . 0 0 "[ ]" 1
124 1 41 THR H 1 41 THR HB 3.000 . 5.000 2.402 2.402 2.402 . 0 0 "[ ]" 1
125 1 42 PRO HA 1 42 PRO HB3 2.500 . 3.000 2.325 2.325 2.325 . 0 0 "[ ]" 1
126 1 42 PRO HA 1 42 PRO HB2 2.500 . 4.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
127 1 43 VAL H 1 43 VAL HA 3.000 . 5.000 2.969 2.969 2.969 . 0 0 "[ ]" 1
128 1 43 VAL H 1 43 VAL HB 4.500 . 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
129 1 43 VAL H 1 43 VAL MG1 3.000 . 5.500 2.254 2.254 2.254 . 0 0 "[ ]" 1
130 1 43 VAL H 1 43 VAL MG2 4.500 . 6.500 2.434 2.434 2.434 . 0 0 "[ ]" 1
131 1 43 VAL HA 1 43 VAL MG1 3.000 . 6.500 2.639 2.639 2.639 . 0 0 "[ ]" 1
132 1 43 VAL HA 1 43 VAL MG2 2.000 . 5.500 3.156 3.156 3.156 . 0 0 "[ ]" 1
133 1 47 PHE H 1 47 PHE HB2 3.000 . 3.500 3.217 3.217 3.217 . 0 0 "[ ]" 1
134 1 47 PHE H 1 47 PHE HB3 2.500 . 3.500 3.113 3.113 3.113 . 0 0 "[ ]" 1
135 1 47 PHE H 1 47 PHE HA 2.500 . 3.500 2.910 2.910 2.910 . 0 0 "[ ]" 1
136 1 47 PHE HA 1 47 PHE HB2 3.000 . 3.000 2.615 2.615 2.615 . 0 0 "[ ]" 1
137 1 49 CYS H 1 49 CYS HA 3.000 . 5.000 2.815 2.815 2.815 . 0 0 "[ ]" 1
138 1 49 CYS H 1 49 CYS HB3 2.500 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
139 1 49 CYS H 1 49 CYS HB2 2.000 . 2.500 2.550 2.550 2.550 0.050 1 0 "[ ]" 1
140 1 49 CYS HA 1 49 CYS HB2 3.000 . 5.000 3.047 3.047 3.047 . 0 0 "[ ]" 1
141 1 50 ASN H 1 50 ASN HB2 3.000 . 4.000 3.629 3.629 3.629 . 0 0 "[ ]" 1
142 1 50 ASN H 1 50 ASN HB3 2.500 . 3.000 2.454 2.454 2.454 . 0 0 "[ ]" 1
143 1 50 ASN HA 1 50 ASN HB2 3.000 . 3.000 2.392 2.392 2.392 . 0 0 "[ ]" 1
144 1 50 ASN HA 1 50 ASN HB3 2.500 . 3.000 2.634 2.634 2.634 . 0 0 "[ ]" 1
145 1 51 ARG H 1 51 ARG HA 3.000 . 3.000 2.942 2.942 2.942 . 0 0 "[ ]" 1
146 1 51 ARG H 1 51 ARG HB3 3.000 . 5.000 3.890 3.890 3.890 . 0 0 "[ ]" 1
147 1 51 ARG H 1 51 ARG HB2 3.000 . 3.000 2.796 2.796 2.796 . 0 0 "[ ]" 1
148 1 51 ARG HA 1 51 ARG HB3 3.000 . 3.000 2.567 2.567 2.567 . 0 0 "[ ]" 1
149 1 51 ARG HA 1 51 ARG HB2 3.000 . 5.000 3.053 3.053 3.053 . 0 0 "[ ]" 1
150 1 51 ARG HA 1 51 ARG HG3 3.000 . 4.000 3.238 3.238 3.238 . 0 0 "[ ]" 1
151 1 51 ARG HA 1 51 ARG HG2 3.000 . 4.000 2.251 2.251 2.251 . 0 0 "[ ]" 1
152 1 52 VAL HA 1 52 VAL MG1 3.000 . 4.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
153 1 52 VAL HA 1 52 VAL MG2 2.000 . 4.500 2.140 2.140 2.140 . 0 0 "[ ]" 1
154 1 54 ILE H 1 54 ILE HA 3.000 . 3.500 2.977 2.977 2.977 . 0 0 "[ ]" 1
155 1 54 ILE H 1 54 ILE HB 2.500 . 3.000 2.738 2.738 2.738 . 0 0 "[ ]" 1
156 1 54 ILE H 1 54 ILE MD 2.000 . 6.500 4.165 4.165 4.165 . 0 0 "[ ]" 1
157 1 54 ILE H 1 54 ILE MG 2.500 . 6.500 3.898 3.898 3.898 . 0 0 "[ ]" 1
158 1 54 ILE H 1 54 ILE HG13 4.000 . 4.000 2.790 2.790 2.790 . 0 0 "[ ]" 1
159 1 54 ILE H 1 54 ILE HG12 4.000 . 4.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
160 1 55 TRP HA 1 55 TRP HB3 3.000 . 3.000 2.565 2.565 2.565 . 0 0 "[ ]" 1
161 1 55 TRP H 1 55 TRP HA 3.000 . 3.000 2.927 2.927 2.927 . 0 0 "[ ]" 1
162 1 55 TRP H 1 55 TRP HB3 2.500 . 4.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
163 1 55 TRP H 1 55 TRP HB2 2.500 . 3.000 2.340 2.340 2.340 . 0 0 "[ ]" 1
164 1 56 VAL HA 1 56 VAL MG1 3.000 . 6.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
165 1 56 VAL HA 1 56 VAL MG2 3.500 . 4.500 3.194 3.194 3.194 . 0 0 "[ ]" 1
166 1 56 VAL H 1 56 VAL HA 2.500 . 3.500 2.961 2.961 2.961 . 0 0 "[ ]" 1
167 1 56 VAL H 1 56 VAL HB 3.000 . 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
168 1 56 VAL H 1 56 VAL MG1 3.500 . 5.000 3.064 3.064 3.064 . 0 0 "[ ]" 1
169 1 56 VAL H 1 56 VAL MG2 3.000 . 5.500 1.959 1.959 1.959 0.041 1 0 "[ ]" 1
170 1 57 ASN HA 1 57 ASN HB3 2.500 . 3.000 2.336 2.336 2.336 . 0 0 "[ ]" 1
171 1 57 ASN HA 1 57 ASN HB2 2.500 . 3.000 2.716 2.716 2.716 . 0 0 "[ ]" 1
172 1 57 ASN H 1 57 ASN HA 3.000 . 5.000 2.968 2.968 2.968 . 0 0 "[ ]" 1
173 1 57 ASN H 1 57 ASN HB3 2.500 . 5.000 3.247 3.247 3.247 . 0 0 "[ ]" 1
174 1 57 ASN H 1 57 ASN HB2 2.500 . 5.000 3.512 3.512 3.512 . 0 0 "[ ]" 1
175 1 59 ARG HA 1 59 ARG HB3 2.500 . 3.000 2.430 2.430 2.430 . 0 0 "[ ]" 1
176 1 59 ARG HA 1 59 ARG HB2 2.500 . 4.000 3.055 3.055 3.055 . 0 0 "[ ]" 1
177 1 59 ARG H 1 59 ARG HB3 2.500 . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
178 1 59 ARG H 1 59 ARG HB2 2.500 . 3.000 2.785 2.785 2.785 . 0 0 "[ ]" 1
179 1 61 LEU H 1 61 LEU HB3 3.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
180 1 61 LEU H 1 61 LEU HB2 2.500 . 3.000 2.815 2.815 2.815 . 0 0 "[ ]" 1
181 1 61 LEU HA 1 61 LEU HB3 3.000 . 3.500 2.718 2.718 2.718 . 0 0 "[ ]" 1
182 1 61 LEU HA 1 61 LEU HB2 3.000 . 5.000 3.006 3.006 3.006 . 0 0 "[ ]" 1
183 1 62 VAL H 1 62 VAL HA 3.000 . 3.000 2.932 2.932 2.932 . 0 0 "[ ]" 1
184 1 62 VAL H 1 62 VAL MG1 3.000 . 4.500 3.765 3.765 3.765 . 0 0 "[ ]" 1
185 1 62 VAL H 1 62 VAL MG2 4.500 . 5.500 2.181 2.181 2.181 . 0 0 "[ ]" 1
186 1 62 VAL HA 1 62 VAL MG1 3.000 . 4.500 2.326 2.326 2.326 . 0 0 "[ ]" 1
187 1 62 VAL HA 1 62 VAL MG2 2.000 . 4.500 2.450 2.450 2.450 . 0 0 "[ ]" 1
188 1 63 VAL HA 1 63 VAL HB 2.500 . 3.000 2.786 2.786 2.786 . 0 0 "[ ]" 1
189 1 63 VAL HA 1 63 VAL MG1 3.000 . 5.500 2.143 2.143 2.143 . 0 0 "[ ]" 1
190 1 63 VAL HA 1 63 VAL MG2 3.500 . 4.500 3.046 3.046 3.046 . 0 0 "[ ]" 1
191 1 63 VAL H 1 63 VAL HA 2.500 . 5.000 2.922 2.922 2.922 . 0 0 "[ ]" 1
192 1 63 VAL H 1 63 VAL HB 3.000 . 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
193 1 63 VAL H 1 63 VAL MG1 3.500 . 5.500 3.591 3.591 3.591 . 0 0 "[ ]" 1
194 1 63 VAL H 1 63 VAL MG2 3.000 . 5.500 1.990 1.990 1.990 0.010 1 0 "[ ]" 1
195 1 64 SER HA 1 64 SER HB2 3.000 . 3.000 2.513 2.513 2.513 . 0 0 "[ ]" 1
196 1 64 SER HA 1 64 SER HB3 3.000 . 3.000 2.593 2.593 2.593 . 0 0 "[ ]" 1
197 1 64 SER H 1 64 SER HB3 5.000 . 5.000 2.603 2.603 2.603 . 0 0 "[ ]" 1
198 1 64 SER H 1 64 SER HB2 3.000 . 5.000 3.635 3.635 3.635 . 0 0 "[ ]" 1
199 1 65 PRO HA 1 65 PRO HB3 3.000 . 3.000 2.324 2.324 2.324 . 0 0 "[ ]" 1
200 1 2 SER HA 1 3 SER H 2.000 . 5.000 3.451 3.451 3.451 . 0 0 "[ ]" 1
201 1 3 SER HA 1 4 CYS H 3.500 . 3.500 2.203 2.203 2.203 . 0 0 "[ ]" 1
202 1 4 CYS HB2 1 5 PRO HD2 2.000 . 5.000 4.299 4.299 4.299 . 0 0 "[ ]" 1
203 1 4 CYS HA 1 5 PRO HD3 3.000 . 3.000 1.949 1.949 1.949 0.051 1 0 "[ ]" 1
204 1 4 CYS HA 1 5 PRO HD2 3.000 . 3.000 2.130 2.130 2.130 . 0 0 "[ ]" 1
205 1 4 CYS HA 1 5 PRO QG 2.000 . 6.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
206 1 5 PRO HA 1 6 GLY H 2.500 . 2.500 2.257 2.257 2.257 . 0 0 "[ ]" 1
207 1 5 PRO CB 1 6 GLY H 3.500 . 6.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
208 1 6 GLY H 1 7 LYS H 2.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
209 1 6 GLY HA3 1 7 LYS H 3.000 . 3.500 2.224 2.224 2.224 . 0 0 "[ ]" 1
210 1 6 GLY HA2 1 7 LYS H 3.000 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
211 1 7 LYS HA 1 8 SER H 2.500 . 2.500 2.202 2.202 2.202 . 0 0 "[ ]" 1
212 1 7 LYS CB 1 8 SER H 5.000 . 6.000 3.667 3.667 3.667 . 0 0 "[ ]" 1
213 1 7 LYS CG 1 8 SER H 3.500 . 6.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
214 1 7 LYS H 1 8 SER H 3.500 . 5.000 4.466 4.466 4.466 . 0 0 "[ ]" 1
215 1 8 SER HB2 1 9 SER H 2.000 . 5.000 2.569 2.569 2.569 . 0 0 "[ ]" 1
216 1 8 SER H 1 9 SER H 3.000 . 3.000 3.030 3.030 3.030 0.030 1 0 "[ ]" 1
217 1 8 SER HA 1 9 SER H 3.000 . 5.000 3.575 3.575 3.575 . 0 0 "[ ]" 1
218 1 9 SER HA 1 10 TRP H 2.500 . 2.500 2.231 2.231 2.231 . 0 0 "[ ]" 1
219 1 9 SER HA 1 10 TRP HZ3 2.000 . 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
220 1 9 SER HA 1 10 TRP HE3 2.000 . 3.000 2.892 2.892 2.892 . 0 0 "[ ]" 1
221 1 9 SER HB3 1 10 TRP H 2.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
222 1 9 SER HB2 1 10 TRP H 2.000 . 5.000 3.197 3.197 3.197 . 0 0 "[ ]" 1
223 1 10 TRP HA 1 11 PRO HG2 2.000 . 5.000 4.510 4.510 4.510 . 0 0 "[ ]" 1
224 1 10 TRP HA 1 11 PRO HD3 3.000 . 3.500 2.081 2.081 2.081 . 0 0 "[ ]" 1
225 1 10 TRP HA 1 11 PRO HD2 3.000 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
226 1 10 TRP HA 1 11 PRO HG3 2.000 . 5.000 4.334 4.334 4.334 . 0 0 "[ ]" 1
227 1 12 HIS H 1 13 LEU H 2.000 . 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
228 1 13 LEU H 1 14 VAL H 4.000 . 4.000 2.146 2.146 2.146 . 0 0 "[ ]" 1
229 1 13 LEU HA 1 14 VAL H 5.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
230 1 14 VAL HA 1 15 GLY H 2.500 . 2.500 2.182 2.182 2.182 . 0 0 "[ ]" 1
231 1 14 VAL MG1 1 15 GLY H 5.000 . 6.500 2.830 2.830 2.830 . 0 0 "[ ]" 1
232 1 14 VAL MG2 1 15 GLY H 4.000 . 5.500 3.956 3.956 3.956 . 0 0 "[ ]" 1
233 1 15 GLY H 1 16 VAL H 3.000 . 3.000 2.129 2.129 2.129 . 0 0 "[ ]" 1
234 1 15 GLY CA 1 16 VAL H 2.500 . 6.000 2.544 2.544 2.544 . 0 0 "[ ]" 1
235 1 16 VAL H 1 17 GLY H 4.000 . 4.000 2.265 2.265 2.265 . 0 0 "[ ]" 1
236 1 16 VAL HA 1 17 GLY H 3.000 . 3.000 3.034 3.034 3.034 0.034 1 0 "[ ]" 1
237 1 16 VAL HB 1 17 GLY H 2.500 . 4.000 3.916 3.916 3.916 . 0 0 "[ ]" 1
238 1 16 VAL MG1 1 17 GLY H 3.000 . 6.500 4.176 4.176 4.176 . 0 0 "[ ]" 1
239 1 16 VAL MG2 1 17 GLY H 2.500 . 5.500 4.104 4.104 4.104 . 0 0 "[ ]" 1
240 1 17 GLY H 1 18 GLY H 3.500 . 4.000 3.935 3.935 3.935 . 0 0 "[ ]" 1
241 1 17 GLY CA 1 18 GLY H 2.500 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 1
242 1 18 GLY CA 1 19 SER H 3.000 . 6.000 2.547 2.547 2.547 . 0 0 "[ ]" 1
243 1 19 SER H 1 20 VAL H 3.000 . 3.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
244 1 19 SER HA 1 20 VAL H 3.000 . 5.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
245 1 19 SER HB3 1 20 VAL H 3.000 . 5.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
246 1 19 SER HB2 1 20 VAL H 3.000 . 5.000 2.656 2.656 2.656 . 0 0 "[ ]" 1
247 1 20 VAL H 1 21 ALA H 3.000 . 3.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
248 1 20 VAL HA 1 21 ALA H 3.000 . 5.000 3.586 3.586 3.586 . 0 0 "[ ]" 1
249 1 20 VAL HB 1 21 ALA H 2.500 . 3.000 2.321 2.321 2.321 . 0 0 "[ ]" 1
250 1 20 VAL MG2 1 21 ALA H 2.000 . 6.500 3.851 3.851 3.851 . 0 0 "[ ]" 1
251 1 20 VAL MG2 1 21 ALA HA 2.000 . 6.500 5.350 5.350 5.350 . 0 0 "[ ]" 1
252 1 21 ALA H 1 22 LYS H 2.500 . 3.000 2.809 2.809 2.809 . 0 0 "[ ]" 1
253 1 21 ALA MB 1 22 LYS H 2.500 . 4.500 2.625 2.625 2.625 . 0 0 "[ ]" 1
254 1 21 ALA HA 1 22 LYS H 4.000 . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
255 1 21 ALA MB 1 22 LYS HA 2.000 . 6.500 3.735 3.735 3.735 . 0 0 "[ ]" 1
256 1 22 LYS H 1 23 ALA H 3.000 . 3.000 2.818 2.818 2.818 . 0 0 "[ ]" 1
257 1 22 LYS HA 1 23 ALA H 3.000 . 5.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
258 1 22 LYS HB3 1 23 ALA H 3.000 . 3.000 2.346 2.346 2.346 . 0 0 "[ ]" 1
259 1 22 LYS HG2 1 23 ALA HA 2.000 . 5.000 3.329 3.329 3.329 . 0 0 "[ ]" 1
260 1 23 ALA HA 1 24 ILE H 5.000 . 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1
261 1 23 ALA H 1 24 ILE H 3.000 . 3.000 2.776 2.776 2.776 . 0 0 "[ ]" 1
262 1 23 ALA MB 1 24 ILE H 3.000 . 4.500 2.473 2.473 2.473 . 0 0 "[ ]" 1
263 1 23 ALA MB 1 24 ILE HA 2.000 . 6.500 3.809 3.809 3.809 . 0 0 "[ ]" 1
264 1 24 ILE HA 1 25 ILE H 5.000 . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1
265 1 24 ILE HB 1 25 ILE H 3.000 . 3.000 2.849 2.849 2.849 . 0 0 "[ ]" 1
266 1 24 ILE H 1 25 ILE H 3.000 . 3.000 2.619 2.619 2.619 . 0 0 "[ ]" 1
267 1 24 ILE MG 1 25 ILE H 5.000 . 6.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
268 1 25 ILE H 1 26 GLU H 3.000 . 3.000 2.664 2.664 2.664 . 0 0 "[ ]" 1
269 1 25 ILE HA 1 26 GLU H 2.000 . 5.000 3.578 3.578 3.578 . 0 0 "[ ]" 1
270 1 25 ILE HB 1 26 GLU H 3.000 . 3.000 2.436 2.436 2.436 . 0 0 "[ ]" 1
271 1 25 ILE MG 1 26 GLU H 6.000 . 6.500 3.040 3.040 3.040 . 0 0 "[ ]" 1
272 1 25 ILE MG 1 26 GLU HA 2.000 . 6.500 3.290 3.290 3.290 . 0 0 "[ ]" 1
273 1 25 ILE HB 1 26 GLU HA 2.000 . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 1
274 1 25 ILE MG 1 26 GLU HG3 2.000 . 6.500 3.634 3.634 3.634 . 0 0 "[ ]" 1
275 1 25 ILE MG 1 26 GLU HG2 2.000 . 6.500 2.870 2.870 2.870 . 0 0 "[ ]" 1
276 1 26 GLU H 1 27 ARG H 2.500 . 3.000 2.502 2.502 2.502 . 0 0 "[ ]" 1
277 1 26 GLU HA 1 27 ARG H 4.000 . 5.000 3.511 3.511 3.511 . 0 0 "[ ]" 1
278 1 26 GLU HB3 1 27 ARG H 2.500 . 5.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
279 1 26 GLU HB2 1 27 ARG H 4.000 . 5.000 2.736 2.736 2.736 . 0 0 "[ ]" 1
280 1 27 ARG H 1 28 GLN H 3.000 . 3.000 2.546 2.546 2.546 . 0 0 "[ ]" 1
281 1 27 ARG CB 1 28 GLN H 3.000 . 5.000 3.061 3.061 3.061 . 0 0 "[ ]" 1
282 1 27 ARG HA 1 28 GLN H 2.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
283 1 28 GLN H 1 29 ASN H 3.000 . 3.000 2.383 2.383 2.383 . 0 0 "[ ]" 1
284 1 28 GLN HB3 1 29 ASN H 3.000 . 4.000 2.796 2.796 2.796 . 0 0 "[ ]" 1
285 1 28 GLN HB2 1 29 ASN H 3.000 . 4.000 3.618 3.618 3.618 . 0 0 "[ ]" 1
286 1 28 GLN HA 1 29 ASN H 3.500 . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
287 1 29 ASN HA 1 30 PRO HD2 3.000 . 3.000 2.154 2.154 2.154 . 0 0 "[ ]" 1
288 1 29 ASN HA 1 30 PRO HD3 3.000 . 3.000 2.437 2.437 2.437 . 0 0 "[ ]" 1
289 1 30 PRO HD2 1 31 ASN H 3.000 . 5.000 2.900 2.900 2.900 . 0 0 "[ ]" 1
290 1 30 PRO HD3 1 31 ASN H 3.000 . 5.000 3.933 3.933 3.933 . 0 0 "[ ]" 1
291 1 30 PRO HB2 1 31 ASN H 2.000 . 5.000 3.444 3.444 3.444 . 0 0 "[ ]" 1
292 1 30 PRO HG2 1 31 ASN H 2.000 . 5.000 4.296 4.296 4.296 . 0 0 "[ ]" 1
293 1 31 ASN H 1 32 VAL QG 2.000 . 6.500 3.187 3.187 3.187 . 0 0 "[ ]" 1
294 1 31 ASN H 1 32 VAL H 3.000 . 3.000 2.386 2.386 2.386 . 0 0 "[ ]" 1
295 1 31 ASN HA 1 32 VAL H 5.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
296 1 31 ASN HB2 1 32 VAL H 5.000 . 5.000 2.692 2.692 2.692 . 0 0 "[ ]" 1
297 1 32 VAL H 1 33 LYS H 2.000 . 5.000 4.617 4.617 4.617 . 0 0 "[ ]" 1
298 1 32 VAL HA 1 33 LYS H 2.500 . 2.500 2.307 2.307 2.307 . 0 0 "[ ]" 1
299 1 32 VAL CB 1 33 LYS H 3.000 . 7.500 3.272 3.272 3.272 . 0 0 "[ ]" 1
300 1 32 VAL QG 1 33 LYS H 2.000 . 6.500 3.403 3.403 3.403 . 0 0 "[ ]" 1
301 1 33 LYS HA 1 34 ALA H 2.500 . 2.500 2.242 2.242 2.242 . 0 0 "[ ]" 1
302 1 33 LYS HB3 1 34 ALA H 2.000 . 5.000 3.161 3.161 3.161 . 0 0 "[ ]" 1
303 1 34 ALA HA 1 35 VAL H 2.500 . 2.500 2.251 2.251 2.251 . 0 0 "[ ]" 1
304 1 34 ALA CB 1 35 VAL H 5.000 . 6.000 3.408 3.408 3.408 . 0 0 "[ ]" 1
305 1 35 VAL HA 1 36 ILE H 2.500 . 2.500 2.471 2.471 2.471 . 0 0 "[ ]" 1
306 1 35 VAL HB 1 36 ILE H 2.500 . 5.000 2.843 2.843 2.843 . 0 0 "[ ]" 1
307 1 36 ILE H 1 37 LEU H 2.000 . 5.000 4.202 4.202 4.202 . 0 0 "[ ]" 1
308 1 36 ILE HA 1 37 LEU H 2.500 . 2.500 2.202 2.202 2.202 . 0 0 "[ ]" 1
309 1 36 ILE HB 1 37 LEU H 4.500 . 5.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
310 1 36 ILE CG1 1 37 LEU H 3.000 . 6.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
311 1 37 LEU H 1 38 GLU H 2.000 . 5.000 4.410 4.410 4.410 . 0 0 "[ ]" 1
312 1 37 LEU HA 1 38 GLU H 2.500 . 2.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
313 1 37 LEU CG 1 38 GLU H 4.000 . 8.000 4.045 4.045 4.045 . 0 0 "[ ]" 1
314 1 37 LEU HB3 1 38 GLU H 2.000 . 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 1
315 1 37 LEU HB2 1 38 GLU H 3.000 . 5.000 2.440 2.440 2.440 . 0 0 "[ ]" 1
316 1 38 GLU HA 1 39 GLU H 2.000 . 2.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
317 1 38 GLU CB 1 39 GLU H 2.500 . 6.000 3.141 3.141 3.141 . 0 0 "[ ]" 1
318 1 38 GLU CG 1 39 GLU H 3.000 . 6.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
319 1 39 GLU H 1 40 GLY H 2.000 . 5.000 4.555 4.555 4.555 . 0 0 "[ ]" 1
320 1 39 GLU HA 1 40 GLY H 2.500 . 2.500 2.188 2.188 2.188 . 0 0 "[ ]" 1
321 1 39 GLU CB 1 40 GLY H 2.500 . 6.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
322 1 40 GLY H 1 41 THR H 2.000 . 5.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
323 1 40 GLY HA3 1 41 THR H 4.500 . 5.000 2.251 2.251 2.251 . 0 0 "[ ]" 1
324 1 40 GLY HA2 1 41 THR H 3.000 . 5.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
325 1 41 THR HA 1 42 PRO HD3 3.000 . 3.000 2.020 2.020 2.020 . 0 0 "[ ]" 1
326 1 41 THR HA 1 42 PRO HD2 3.000 . 3.000 2.072 2.072 2.072 . 0 0 "[ ]" 1
327 1 42 PRO HA 1 43 VAL H 2.500 . 2.500 2.297 2.297 2.297 . 0 0 "[ ]" 1
328 1 42 PRO HB3 1 43 VAL H 3.000 . 5.000 3.386 3.386 3.386 . 0 0 "[ ]" 1
329 1 42 PRO HB2 1 43 VAL H 3.000 . 5.000 3.493 3.493 3.493 . 0 0 "[ ]" 1
330 1 43 VAL HA 1 44 THR H 3.000 . 5.000 2.321 2.321 2.321 . 0 0 "[ ]" 1
331 1 43 VAL HB 1 44 THR H 2.500 . 3.000 3.009 3.009 3.009 0.009 1 0 "[ ]" 1
332 1 43 VAL MG1 1 44 THR H 3.000 . 6.500 4.180 4.180 4.180 . 0 0 "[ ]" 1
333 1 43 VAL MG2 1 44 THR H 3.500 . 6.500 3.338 3.338 3.338 . 0 0 "[ ]" 1
334 1 44 THR HA 1 45 LYS H 2.000 . 3.500 3.118 3.118 3.118 . 0 0 "[ ]" 1
335 1 45 LYS H 1 46 ASP H 3.500 . 3.500 2.912 2.912 2.912 . 0 0 "[ ]" 1
336 1 46 ASP HA 1 47 PHE H 3.000 . 3.000 2.165 2.165 2.165 . 0 0 "[ ]" 1
337 1 46 ASP CB 1 47 PHE H 3.500 . 3.500 3.598 3.598 3.598 0.098 1 0 "[ ]" 1
338 1 47 PHE HA 1 48 ARG H 2.500 . 2.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
339 1 47 PHE CG 1 48 ARG H 2.000 . 6.000 2.533 2.533 2.533 . 0 0 "[ ]" 1
340 1 48 ARG HA 1 49 CYS H 2.500 . 2.500 2.218 2.218 2.218 . 0 0 "[ ]" 1
341 1 48 ARG CB 1 49 CYS H 3.500 . 6.000 3.837 3.837 3.837 . 0 0 "[ ]" 1
342 1 48 ARG CG 1 49 CYS H 2.500 . 6.000 4.823 4.823 4.823 . 0 0 "[ ]" 1
343 1 49 CYS H 1 50 ASN H 3.000 . 3.000 2.754 2.754 2.754 . 0 0 "[ ]" 1
344 1 49 CYS HA 1 50 ASN H 3.000 . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
345 1 50 ASN H 1 51 ARG HG2 2.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
346 1 50 ASN H 1 51 ARG H 3.000 . 3.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
347 1 50 ASN HA 1 51 ARG H 2.000 . 5.000 2.917 2.917 2.917 . 0 0 "[ ]" 1
348 1 50 ASN HB2 1 51 ARG H 2.000 . 5.000 4.587 4.587 4.587 . 0 0 "[ ]" 1
349 1 51 ARG HA 1 52 VAL H 2.500 . 2.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
350 1 52 VAL HA 1 53 ARG H 2.500 . 2.500 2.205 2.205 2.205 . 0 0 "[ ]" 1
351 1 52 VAL MG2 1 53 ARG H 2.000 . 6.500 4.004 4.004 4.004 . 0 0 "[ ]" 1
352 1 53 ARG HA 1 54 ILE H 2.500 . 3.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
353 1 53 ARG HB2 1 54 ILE H 2.000 . 5.000 3.262 3.262 3.262 . 0 0 "[ ]" 1
354 1 53 ARG HA 1 54 ILE QG 2.000 . 6.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
355 1 54 ILE HA 1 55 TRP H 2.500 . 2.500 2.218 2.218 2.218 . 0 0 "[ ]" 1
356 1 54 ILE MG 1 55 TRP H 2.000 . 6.500 2.949 2.949 2.949 . 0 0 "[ ]" 1
357 1 54 ILE HA 1 55 TRP HB2 2.000 . 5.000 4.543 4.543 4.543 . 0 0 "[ ]" 1
358 1 54 ILE HA 1 55 TRP HD1 2.000 . 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
359 1 55 TRP HA 1 56 VAL H 2.500 . 2.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
360 1 55 TRP HB3 1 56 VAL H 3.500 . 5.000 2.504 2.504 2.504 . 0 0 "[ ]" 1
361 1 55 TRP HB2 1 56 VAL H 3.000 . 5.000 3.718 3.718 3.718 . 0 0 "[ ]" 1
362 1 55 TRP HE3 1 56 VAL H 2.000 . 5.000 2.912 2.912 2.912 . 0 0 "[ ]" 1
363 1 56 VAL H 1 57 ASN H 2.000 . 5.000 4.238 4.238 4.238 . 0 0 "[ ]" 1
364 1 56 VAL HA 1 57 ASN H 2.500 . 2.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
365 1 56 VAL MG1 1 57 ASN H 3.000 . 6.500 3.979 3.979 3.979 . 0 0 "[ ]" 1
366 1 56 VAL MG2 1 57 ASN H 3.000 . 6.500 4.041 4.041 4.041 . 0 0 "[ ]" 1
367 1 57 ASN HA 1 58 LYS H 3.000 . 3.500 2.177 2.177 2.177 . 0 0 "[ ]" 1
368 1 57 ASN HB3 1 58 LYS H 3.000 . 5.000 3.991 3.991 3.991 . 0 0 "[ ]" 1
369 1 57 ASN HB2 1 58 LYS H 3.000 . 5.000 3.422 3.422 3.422 . 0 0 "[ ]" 1
370 1 58 LYS H 1 59 ARG H 2.000 . 5.000 2.787 2.787 2.787 . 0 0 "[ ]" 1
371 1 58 LYS HA 1 59 ARG H 3.000 . 5.000 3.438 3.438 3.438 . 0 0 "[ ]" 1
372 1 59 ARG HA 1 60 GLY H 3.000 . 5.000 3.399 3.399 3.399 . 0 0 "[ ]" 1
373 1 59 ARG H 1 60 GLY H 3.000 . 3.000 2.764 2.764 2.764 . 0 0 "[ ]" 1
374 1 59 ARG HB3 1 60 GLY H 2.000 . 5.000 4.234 4.234 4.234 . 0 0 "[ ]" 1
375 1 59 ARG HB2 1 60 GLY H 2.000 . 5.000 3.166 3.166 3.166 . 0 0 "[ ]" 1
376 1 60 GLY H 1 61 LEU CG 2.000 . 7.000 5.543 5.543 5.543 . 0 0 "[ ]" 1
377 1 60 GLY HA3 1 61 LEU H 3.500 . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
378 1 60 GLY HA2 1 61 LEU H 3.500 . 5.000 2.893 2.893 2.893 . 0 0 "[ ]" 1
379 1 60 GLY H 1 61 LEU H 3.000 . 3.000 2.167 2.167 2.167 . 0 0 "[ ]" 1
380 1 61 LEU MD2 1 62 VAL H 2.000 . 6.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
381 1 61 LEU HA 1 62 VAL H 2.000 . 5.000 2.332 2.332 2.332 . 0 0 "[ ]" 1
382 1 61 LEU HB2 1 62 VAL H 2.000 . 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1
383 1 62 VAL HA 1 63 VAL H 2.500 . 2.500 2.540 2.540 2.540 0.040 1 0 "[ ]" 1
384 1 62 VAL HB 1 63 VAL H 2.000 . 5.000 3.338 3.338 3.338 . 0 0 "[ ]" 1
385 1 63 VAL HA 1 64 SER H 2.500 . 5.000 2.503 2.503 2.503 . 0 0 "[ ]" 1
386 1 63 VAL HB 1 64 SER H 2.000 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 1
387 1 63 VAL MG1 1 64 SER H 2.000 . 6.500 4.212 4.212 4.212 . 0 0 "[ ]" 1
388 1 64 SER HA 1 65 PRO HD2 3.000 . 3.000 2.119 2.119 2.119 . 0 0 "[ ]" 1
389 1 64 SER HA 1 65 PRO HD3 3.000 . 3.000 1.967 1.967 1.967 0.033 1 0 "[ ]" 1
390 1 64 SER HA 1 65 PRO HG3 2.000 . 5.000 4.184 4.184 4.184 . 0 0 "[ ]" 1
391 1 64 SER HA 1 65 PRO HG2 2.000 . 5.000 4.240 4.240 4.240 . 0 0 "[ ]" 1
392 1 65 PRO HA 1 66 PRO HD3 3.000 . 4.000 2.003 2.003 2.003 . 0 0 "[ ]" 1
393 1 65 PRO HA 1 66 PRO HD2 3.000 . 4.000 2.214 2.214 2.214 . 0 0 "[ ]" 1
394 1 66 PRO HA 1 67 ARG H 3.000 . 3.500 3.020 3.020 3.020 . 0 0 "[ ]" 1
395 1 67 ARG HA 1 68 ILE H 3.000 . 3.000 2.211 2.211 2.211 . 0 0 "[ ]" 1
396 1 67 ARG HB3 1 68 ILE H 2.500 . 5.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
397 1 67 ARG HB2 1 68 ILE H 5.000 . 5.000 3.342 3.342 3.342 . 0 0 "[ ]" 1
398 1 68 ILE HA 1 69 GLY H 2.500 . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 1
399 1 68 ILE MG 1 69 GLY H 3.500 . 5.500 1.561 1.561 1.561 0.439 1 0 "[ ]" 1
400 1 7 LYS HG3 1 9 SER H 3.500 . 5.000 3.143 3.143 3.143 . 0 0 "[ ]" 1
401 1 7 LYS HG2 1 9 SER H 3.500 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
402 1 7 LYS HA 1 9 SER H 2.500 . 5.000 4.618 4.618 4.618 . 0 0 "[ ]" 1
403 1 7 LYS HB3 1 10 TRP HZ2 2.000 . 5.000 4.017 4.017 4.017 . 0 0 "[ ]" 1
404 1 7 LYS HD3 1 10 TRP HZ2 2.000 . 5.000 3.425 3.425 3.425 . 0 0 "[ ]" 1
405 1 7 LYS HG2 1 10 TRP HZ2 2.000 . 5.000 3.127 3.127 3.127 . 0 0 "[ ]" 1
406 1 7 LYS CG 1 10 TRP HE1 4.000 . 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
407 1 7 LYS HD3 1 10 TRP HE1 5.000 . 5.000 3.832 3.832 3.832 . 0 0 "[ ]" 1
408 1 7 LYS HD2 1 10 TRP HE1 5.000 . 5.000 4.783 4.783 4.783 . 0 0 "[ ]" 1
409 1 7 LYS CE 1 10 TRP HE1 4.000 . 6.000 5.977 5.977 5.977 . 0 0 "[ ]" 1
410 1 14 VAL HA 1 17 GLY H 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
411 1 14 VAL HA 1 16 VAL H 3.500 . 4.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
412 1 15 GLY H 1 17 GLY H 2.000 . 5.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
413 1 17 GLY H 1 21 ALA MB 2.000 . 6.500 5.026 5.026 5.026 . 0 0 "[ ]" 1
414 1 18 GLY HA3 1 21 ALA MB 2.000 . 6.500 4.009 4.009 4.009 . 0 0 "[ ]" 1
415 1 19 SER HA 1 22 LYS HB3 2.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1
416 1 19 SER HA 1 22 LYS HB2 2.000 . 5.000 3.214 3.214 3.214 . 0 0 "[ ]" 1
417 1 20 VAL HA 1 23 ALA MB 2.000 . 6.500 2.848 2.848 2.848 . 0 0 "[ ]" 1
418 1 20 VAL HA 1 24 ILE HG12 2.000 . 5.000 4.918 4.918 4.918 . 0 0 "[ ]" 1
419 1 21 ALA HA 1 24 ILE HB 2.000 . 5.000 2.757 2.757 2.757 . 0 0 "[ ]" 1
420 1 21 ALA HA 1 24 ILE HG13 2.000 . 5.000 2.411 2.411 2.411 . 0 0 "[ ]" 1
421 1 21 ALA HA 1 24 ILE H 2.000 . 3.500 3.388 3.388 3.388 . 0 0 "[ ]" 1
422 1 18 GLY CA 1 21 ALA H 2.000 . 6.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
423 1 19 SER HA 1 22 LYS H 3.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
424 1 22 LYS HA 1 25 ILE MD 2.000 . 6.500 1.654 1.654 1.654 0.346 1 0 "[ ]" 1
425 1 22 LYS HA 1 25 ILE MG 2.000 . 6.500 4.037 4.037 4.037 . 0 0 "[ ]" 1
426 1 20 VAL HA 1 23 ALA H 3.500 . 3.500 3.516 3.516 3.516 0.016 1 0 "[ ]" 1
427 1 19 SER HA 1 23 ALA H 5.000 . 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1
428 1 23 ALA HA 1 26 GLU HB2 2.000 . 5.000 3.120 3.120 3.120 . 0 0 "[ ]" 1
429 1 23 ALA HA 1 27 ARG H 2.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1
430 1 24 ILE HA 1 27 ARG QB 2.000 . 6.000 2.415 2.415 2.415 . 0 0 "[ ]" 1
431 1 25 ILE HA 1 28 GLN HB2 2.000 . 5.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
432 1 22 LYS HA 1 25 ILE H 3.500 . 3.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
433 1 23 ALA HA 1 26 GLU H 3.500 . 3.500 3.471 3.471 3.471 . 0 0 "[ ]" 1
434 1 22 LYS HA 1 26 GLU H 2.000 . 5.000 4.433 4.433 4.433 . 0 0 "[ ]" 1
435 1 26 GLU HA 1 32 VAL MG1 2.000 . 6.500 6.088 6.088 6.088 . 0 0 "[ ]" 1
436 1 24 ILE HA 1 27 ARG H 3.000 . 3.500 3.410 3.410 3.410 . 0 0 "[ ]" 1
437 1 24 ILE MG 1 28 GLN H 2.000 . 6.500 3.596 3.596 3.596 . 0 0 "[ ]" 1
438 1 25 ILE HA 1 28 GLN H 5.000 . 5.000 3.594 3.594 3.594 . 0 0 "[ ]" 1
439 1 24 ILE HA 1 28 GLN H 3.000 . 5.000 3.518 3.518 3.518 . 0 0 "[ ]" 1
440 1 28 GLN H 1 30 PRO HD3 2.000 . 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1
441 1 25 ILE MG 1 29 ASN H 2.000 . 6.500 3.965 3.965 3.965 . 0 0 "[ ]" 1
442 1 26 GLU HA 1 29 ASN H 3.500 . 3.500 3.409 3.409 3.409 . 0 0 "[ ]" 1
443 1 27 ARG HA 1 29 ASN H 2.000 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
444 1 29 ASN H 1 32 VAL MG1 2.000 . 6.500 5.764 5.764 5.764 . 0 0 "[ ]" 1
445 1 29 ASN HD21 1 32 VAL CB 5.000 . 8.000 3.680 3.680 3.680 . 0 0 "[ ]" 1
446 1 29 ASN HD22 1 32 VAL CB 5.000 3.000 8.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
447 1 29 ASN HA 1 31 ASN H 4.000 . 5.000 3.086 3.086 3.086 . 0 0 "[ ]" 1
448 1 44 THR HA 1 46 ASP H 2.000 . 5.000 4.653 4.653 4.653 . 0 0 "[ ]" 1
449 1 44 THR HB 1 46 ASP H 3.500 . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
450 1 44 THR HG1 1 46 ASP H 3.500 . 6.500 2.225 2.225 2.225 . 0 0 "[ ]" 1
451 1 48 ARG HB3 1 50 ASN H 2.000 . 5.000 3.572 3.572 3.572 . 0 0 "[ ]" 1
452 1 48 ARG HB2 1 50 ASN H 2.000 . 5.000 4.665 4.665 4.665 . 0 0 "[ ]" 1
453 1 48 ARG HB3 1 51 ARG H 2.000 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
454 1 48 ARG HB2 1 51 ARG H 2.000 . 5.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
455 1 49 CYS HA 1 51 ARG H 2.000 . 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 1
456 1 51 ARG HE 1 53 ARG CZ 2.000 . 5.500 5.490 5.490 5.490 . 0 0 "[ ]" 1
457 1 51 ARG CZ 1 53 ARG CZ 2.000 . 9.000 6.894 6.894 6.894 . 0 0 "[ ]" 1
458 1 51 ARG QD 1 53 ARG HE 2.000 . 6.000 4.989 4.989 4.989 . 0 0 "[ ]" 1
459 1 53 ARG HD3 1 55 TRP HZ2 2.000 . 5.000 4.807 4.807 4.807 . 0 0 "[ ]" 1
460 1 53 ARG HD2 1 55 TRP HZ2 2.000 . 5.000 3.638 3.638 3.638 . 0 0 "[ ]" 1
461 1 53 ARG HD3 1 55 TRP HE1 2.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
462 1 53 ARG HD2 1 55 TRP HE1 2.000 . 5.000 3.381 3.381 3.381 . 0 0 "[ ]" 1
463 1 53 ARG HB3 1 55 TRP HE1 2.000 . 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1
464 1 53 ARG HB2 1 55 TRP HE1 2.000 . 5.000 3.120 3.120 3.120 . 0 0 "[ ]" 1
465 1 57 ASN HD21 1 61 LEU HB2 3.000 . 5.000 2.742 2.742 2.742 . 0 0 "[ ]" 1
466 1 57 ASN HD21 1 59 ARG H 2.000 . 5.000 3.283 3.283 3.283 . 0 0 "[ ]" 1
467 1 59 ARG H 1 61 LEU H 2.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1
468 1 58 LYS HA 1 60 GLY H 3.500 . 3.500 3.135 3.135 3.135 . 0 0 "[ ]" 1
469 1 57 ASN H 1 61 LEU H 2.000 . 4.000 3.496 3.496 3.496 . 0 0 "[ ]" 1
470 1 57 ASN HD21 1 61 LEU H 2.000 . 5.000 3.384 3.384 3.384 . 0 0 "[ ]" 1
471 1 59 ARG HB2 1 61 LEU H 2.000 . 5.000 3.531 3.531 3.531 . 0 0 "[ ]" 1
472 1 62 VAL MG2 1 64 SER HA 2.000 . 6.500 6.584 6.584 6.584 0.084 1 0 "[ ]" 1
473 1 62 VAL MG2 1 64 SER H 2.000 . 6.500 5.080 5.080 5.080 . 0 0 "[ ]" 1
474 1 6 GLY H 1 29 ASN HD22 2.000 . 5.000 5.054 5.054 5.054 0.054 1 0 "[ ]" 1
475 1 6 GLY HA3 1 29 ASN HD22 2.000 . 5.000 2.843 2.843 2.843 . 0 0 "[ ]" 1
476 1 7 LYS H 1 29 ASN HD21 2.000 . 5.000 2.299 2.299 2.299 . 0 0 "[ ]" 1
477 1 7 LYS H 1 29 ASN HD22 . 3.000 5.000 2.927 2.927 2.927 0.073 1 0 "[ ]" 1
478 1 9 SER HA 1 67 ARG CB 3.500 . 6.000 4.015 4.015 4.015 . 0 0 "[ ]" 1
479 1 9 SER HA 1 67 ARG HA 2.000 . 2.500 1.984 1.984 1.984 0.016 1 0 "[ ]" 1
480 1 9 SER HA 1 67 ARG HB2 2.000 . 5.000 4.594 4.594 4.594 . 0 0 "[ ]" 1
481 1 10 TRP H 1 67 ARG HA 3.500 . 3.500 3.392 3.392 3.392 . 0 0 "[ ]" 1
482 1 10 TRP H 1 67 ARG HB3 2.000 . 5.000 4.794 4.794 4.794 . 0 0 "[ ]" 1
483 1 10 TRP HE3 1 67 ARG QB 2.000 . 6.000 5.359 5.359 5.359 . 0 0 "[ ]" 1
484 1 10 TRP HE3 1 67 ARG QG 2.000 . 6.000 5.303 5.303 5.303 . 0 0 "[ ]" 1
485 1 10 TRP H 1 67 ARG QG 2.000 . 6.000 4.747 4.747 4.747 . 0 0 "[ ]" 1
486 1 10 TRP HD1 1 24 ILE MD 5.000 . 6.500 3.220 3.220 3.220 . 0 0 "[ ]" 1
487 1 10 TRP HZ2 1 25 ILE MG 3.500 . 5.500 2.444 2.444 2.444 . 0 0 "[ ]" 1
488 1 10 TRP HE1 1 25 ILE HA 4.000 . 4.000 2.060 2.060 2.060 . 0 0 "[ ]" 1
489 1 10 TRP HE1 1 24 ILE QG 5.000 . 5.500 4.951 4.951 4.951 . 0 0 "[ ]" 1
490 1 10 TRP HE1 1 28 GLN H 2.000 . 5.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
491 1 10 TRP HE1 1 28 GLN HA 5.000 . 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 1
492 1 10 TRP HE1 1 28 GLN HB3 4.000 . 4.000 2.692 2.692 2.692 . 0 0 "[ ]" 1
493 1 10 TRP HE1 1 28 GLN HB2 5.000 . 5.000 2.407 2.407 2.407 . 0 0 "[ ]" 1
494 1 10 TRP HE1 1 28 GLN CG 5.000 . 6.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
495 1 10 TRP HZ3 1 25 ILE MG 3.500 . 6.500 4.914 4.914 4.914 . 0 0 "[ ]" 1
496 1 10 TRP HZ3 1 52 VAL MG1 5.000 . 6.500 3.563 3.563 3.563 . 0 0 "[ ]" 1
497 1 10 TRP HZ3 1 52 VAL MG2 3.000 . 6.500 2.146 2.146 2.146 . 0 0 "[ ]" 1
498 1 10 TRP HZ3 1 67 ARG HA 3.500 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1
499 1 10 TRP HZ3 1 68 ILE H 2.000 . 5.000 4.002 4.002 4.002 . 0 0 "[ ]" 1
500 1 10 TRP HZ3 1 68 ILE HB 2.000 . 5.000 3.844 3.844 3.844 . 0 0 "[ ]" 1
501 1 10 TRP HZ3 1 68 ILE HG13 2.000 . 5.000 2.098 2.098 2.098 . 0 0 "[ ]" 1
502 1 10 TRP HZ3 1 68 ILE HG12 2.000 . 5.000 3.223 3.223 3.223 . 0 0 "[ ]" 1
503 1 10 TRP HZ2 1 29 ASN H 2.000 . 5.000 3.468 3.468 3.468 . 0 0 "[ ]" 1
504 1 10 TRP HZ2 1 28 GLN HB3 3.500 . 5.000 2.766 2.766 2.766 . 0 0 "[ ]" 1
505 1 10 TRP HZ2 1 28 GLN HB2 4.000 . 4.000 4.022 4.022 4.022 0.022 1 0 "[ ]" 1
506 1 10 TRP HZ2 1 28 GLN CG 3.000 . 5.000 4.772 4.772 4.772 . 0 0 "[ ]" 1
507 1 10 TRP HZ2 1 52 VAL HB 3.500 . 4.000 4.050 4.050 4.050 0.050 1 0 "[ ]" 1
508 1 10 TRP HZ2 1 29 ASN HB3 3.000 . 4.000 3.089 3.089 3.089 . 0 0 "[ ]" 1
509 1 10 TRP HZ2 1 29 ASN HB2 4.000 . 4.000 3.206 3.206 3.206 . 0 0 "[ ]" 1
510 1 10 TRP HZ2 1 29 ASN HD21 2.000 . 5.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
511 1 10 TRP HH2 1 52 VAL CB 5.000 . 7.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
512 1 10 TRP HH2 1 25 ILE MG 5.000 . 5.500 3.347 3.347 3.347 . 0 0 "[ ]" 1
513 1 10 TRP HH2 1 29 ASN HB3 3.500 . 4.000 3.503 3.503 3.503 . 0 0 "[ ]" 1
514 1 10 TRP HH2 1 29 ASN HB2 4.000 . 4.000 3.663 3.663 3.663 . 0 0 "[ ]" 1
515 1 10 TRP HH2 1 68 ILE MD 3.500 . 6.500 1.918 1.918 1.918 0.082 1 0 "[ ]" 1
516 1 10 TRP HH2 1 29 ASN HD21 4.000 . 5.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
517 1 10 TRP HH2 1 29 ASN HD22 3.500 . 5.000 5.058 5.058 5.058 0.058 1 0 "[ ]" 1
518 1 10 TRP HH2 1 32 VAL CB 4.000 . 7.000 4.782 4.782 4.782 . 0 0 "[ ]" 1
519 1 10 TRP HH2 1 32 VAL MG1 2.000 . 6.500 4.145 4.145 4.145 . 0 0 "[ ]" 1
520 1 10 TRP HH2 1 52 VAL MG1 2.000 . 6.500 3.663 3.663 3.663 . 0 0 "[ ]" 1
521 1 10 TRP HH2 1 52 VAL MG2 2.000 . 6.500 1.610 1.610 1.610 0.390 1 0 "[ ]" 1
522 1 10 TRP HH2 1 68 ILE HG13 2.000 . 5.000 3.988 3.988 3.988 . 0 0 "[ ]" 1
523 1 10 TRP HE3 1 67 ARG HA 3.000 . 4.000 3.827 3.827 3.827 . 0 0 "[ ]" 1
524 1 10 TRP HE3 1 25 ILE MG 3.500 . 7.000 5.714 5.714 5.714 . 0 0 "[ ]" 1
525 1 10 TRP HE3 1 52 VAL CB 5.000 . 8.000 5.484 5.484 5.484 . 0 0 "[ ]" 1
526 1 10 TRP HE3 1 52 VAL MG2 2.000 . 6.500 3.520 3.520 3.520 . 0 0 "[ ]" 1
527 1 10 TRP HE3 1 66 PRO CB 3.500 . 5.000 4.392 4.392 4.392 . 0 0 "[ ]" 1
528 1 10 TRP HE3 1 66 PRO CG 3.500 . 6.000 5.724 5.724 5.724 . 0 0 "[ ]" 1
529 1 10 TRP H 1 66 PRO QB 2.000 . 6.000 2.792 2.792 2.792 . 0 0 "[ ]" 1
530 1 14 VAL HA 1 62 VAL MG2 2.000 . 6.500 4.626 4.626 4.626 . 0 0 "[ ]" 1
531 1 15 GLY H 1 62 VAL H 2.000 . 5.000 3.034 3.034 3.034 . 0 0 "[ ]" 1
532 1 15 GLY H 1 63 VAL MG2 2.000 . 6.500 5.217 5.217 5.217 . 0 0 "[ ]" 1
533 1 15 GLY H 1 62 VAL HB 3.000 . 4.000 2.037 2.037 2.037 . 0 0 "[ ]" 1
534 1 15 GLY H 1 62 VAL MG1 5.000 . 5.500 3.551 3.551 3.551 . 0 0 "[ ]" 1
535 1 15 GLY H 1 62 VAL MG2 5.000 . 6.500 3.541 3.541 3.541 . 0 0 "[ ]" 1
536 1 16 VAL H 1 62 VAL H 2.000 . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
537 1 16 VAL H 1 62 VAL HB 3.000 . 3.000 3.029 3.029 3.029 0.029 1 0 "[ ]" 1
538 1 16 VAL H 1 62 VAL MG1 5.000 . 6.500 4.272 4.272 4.272 . 0 0 "[ ]" 1
539 1 17 GLY H 1 61 LEU CG 3.000 . 7.200 6.239 6.239 6.239 . 0 0 "[ ]" 1
540 1 18 GLY H 1 56 VAL MG2 5.000 . 6.500 6.110 6.110 6.110 . 0 0 "[ ]" 1
541 1 13 LEU CB 1 21 ALA HA 4.000 . 6.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
542 1 13 LEU MD2 1 21 ALA HA 2.000 . 6.500 2.121 2.121 2.121 . 0 0 "[ ]" 1
543 1 22 LYS H 1 54 ILE MD 2.000 . 6.500 2.233 2.233 2.233 . 0 0 "[ ]" 1
544 1 22 LYS HA 1 54 ILE MD 2.000 . 6.500 1.750 1.750 1.750 0.250 1 0 "[ ]" 1
545 1 25 ILE MG 1 34 ALA MB 2.000 . 6.500 1.586 1.586 1.586 0.414 1 0 "[ ]" 1
546 1 25 ILE MD 1 34 ALA MB 2.000 . 6.500 2.070 2.070 2.070 . 0 0 "[ ]" 1
547 1 25 ILE HB 1 52 VAL HB 2.000 . 5.000 4.124 4.124 4.124 . 0 0 "[ ]" 1
548 1 25 ILE HB 1 52 VAL MG2 2.000 . 6.500 5.121 5.121 5.121 . 0 0 "[ ]" 1
549 1 25 ILE MG 1 52 VAL HB 2.000 . 6.500 1.436 1.436 1.436 0.564 1 1 [+] 1
550 1 25 ILE MG 1 52 VAL MG1 2.000 . 6.500 2.431 2.431 2.431 . 0 0 "[ ]" 1
551 1 25 ILE MG 1 52 VAL MG2 2.000 . 6.500 2.742 2.742 2.742 . 0 0 "[ ]" 1
552 1 25 ILE MD 1 52 VAL HB 2.000 . 5.000 3.024 3.024 3.024 . 0 0 "[ ]" 1
553 1 25 ILE MD 1 54 ILE HG13 2.000 . 6.500 2.522 2.522 2.522 . 0 0 "[ ]" 1
554 1 25 ILE MD 1 54 ILE HG12 2.000 . 6.500 2.318 2.318 2.318 . 0 0 "[ ]" 1
555 1 25 ILE MD 1 54 ILE MD 2.000 . 6.500 1.890 1.890 1.890 0.110 1 0 "[ ]" 1
556 1 29 ASN HD21 1 32 VAL QG 2.000 . 6.500 2.063 2.063 2.063 . 0 0 "[ ]" 1
557 1 29 ASN HD22 1 32 VAL QG 2.000 . 6.500 1.956 1.956 1.956 0.044 1 0 "[ ]" 1
558 1 29 ASN HD21 1 68 ILE MD 5.000 . 6.500 3.178 3.178 3.178 . 0 0 "[ ]" 1
559 1 29 ASN HD22 1 68 ILE MD 5.000 3.000 6.500 4.229 4.229 4.229 . 0 0 "[ ]" 1
560 1 33 LYS H 1 51 ARG HA 3.500 . 3.500 2.455 2.455 2.455 . 0 0 "[ ]" 1
561 1 26 GLU HG3 1 34 ALA H 3.500 . 4.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
562 1 26 GLU HG2 1 34 ALA H 3.500 . 4.000 3.317 3.317 3.317 . 0 0 "[ ]" 1
563 1 34 ALA HA 1 52 VAL HB 2.000 . 5.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
564 1 34 ALA HA 1 52 VAL MG2 2.000 . 6.500 4.710 4.710 4.710 . 0 0 "[ ]" 1
565 1 34 ALA HA 1 54 ILE MD 2.000 . 6.500 5.009 5.009 5.009 . 0 0 "[ ]" 1
566 1 35 VAL H 1 53 ARG HA 3.500 . 3.500 1.993 1.993 1.993 0.007 1 0 "[ ]" 1
567 1 35 VAL H 1 54 ILE H 2.000 . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 1
568 1 36 ILE HA 1 54 ILE HB 2.000 . 5.000 2.140 2.140 2.140 . 0 0 "[ ]" 1
569 1 37 LEU H 1 55 TRP HA 3.500 . 3.500 2.735 2.735 2.735 . 0 0 "[ ]" 1
570 1 37 LEU H 1 54 ILE H 2.000 . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
571 1 37 LEU H 1 54 ILE HB 3.500 . 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
572 1 37 LEU H 1 56 VAL H 2.000 . 5.000 4.276 4.276 4.276 . 0 0 "[ ]" 1
573 1 38 GLU H 1 56 VAL MG1 2.000 . 6.500 4.751 4.751 4.751 . 0 0 "[ ]" 1
574 1 39 GLU H 1 57 ASN HA 3.500 . 3.500 3.341 3.341 3.341 . 0 0 "[ ]" 1
575 1 39 GLU H 1 56 VAL MG1 3.500 . 5.500 5.179 5.179 5.179 . 0 0 "[ ]" 1
576 1 32 VAL MG2 1 50 ASN HA 2.000 . 6.500 3.985 3.985 3.985 . 0 0 "[ ]" 1
577 1 32 VAL HB 1 51 ARG HA 2.000 . 5.000 2.420 2.420 2.420 . 0 0 "[ ]" 1
578 1 32 VAL HB 1 51 ARG H 2.000 . 5.000 3.345 3.345 3.345 . 0 0 "[ ]" 1
579 1 33 LYS HG3 1 51 ARG HH12 2.000 . 5.000 4.689 4.689 4.689 . 0 0 "[ ]" 1
580 1 32 VAL MG1 1 52 VAL H 2.000 . 6.500 4.721 4.721 4.721 . 0 0 "[ ]" 1
581 1 34 ALA HA 1 52 VAL H 2.500 . 3.500 2.663 2.663 2.663 . 0 0 "[ ]" 1
582 1 37 LEU MD1 1 53 ARG HG3 2.000 . 6.500 5.899 5.899 5.899 . 0 0 "[ ]" 1
583 1 37 LEU MD1 1 53 ARG HG2 2.000 . 6.500 5.708 5.708 5.708 . 0 0 "[ ]" 1
584 1 43 VAL HB 1 53 ARG HE 2.000 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
585 1 37 LEU MD1 1 53 ARG HA 2.000 . 6.500 5.835 5.835 5.835 . 0 0 "[ ]" 1
586 1 37 LEU CG 1 53 ARG HE 5.000 . 8.000 8.030 8.030 8.030 0.030 1 0 "[ ]" 1
587 1 43 VAL MG2 1 53 ARG HE 5.000 . 6.500 5.431 5.431 5.431 . 0 0 "[ ]" 1
588 1 37 LEU MD1 1 54 ILE H 2.000 . 6.500 4.957 4.957 4.957 . 0 0 "[ ]" 1
589 1 36 ILE HA 1 54 ILE H 3.500 . 3.500 2.423 2.423 2.423 . 0 0 "[ ]" 1
590 1 54 ILE H 1 65 PRO HD2 2.000 . 5.000 4.836 4.836 4.836 . 0 0 "[ ]" 1
591 1 36 ILE MG 1 55 TRP HA 2.000 . 6.500 4.337 4.337 4.337 . 0 0 "[ ]" 1
592 1 39 GLU HA 1 55 TRP HB3 2.000 . 5.000 3.191 3.191 3.191 . 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 48
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.125
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0090
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0209
_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 CYS 0.022 0.022 1 0 "[ ]"
1 9 SER 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 37 LEU 0.000 0.000 . 0 "[ ]"
1 38 GLU 0.000 0.000 . 0 "[ ]"
1 39 GLU 0.000 0.000 . 0 "[ ]"
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 41 THR 0.009 0.009 1 0 "[ ]"
1 43 VAL 0.000 0.000 . 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 49 CYS 0.022 0.022 1 0 "[ ]"
1 52 VAL 0.000 0.000 . 0 "[ ]"
1 53 ARG 0.000 0.000 . 0 "[ ]"
1 54 ILE 0.000 0.000 . 0 "[ ]"
1 55 TRP 0.009 0.009 1 0 "[ ]"
1 56 VAL 0.075 0.054 1 0 "[ ]"
1 57 ASN 0.019 0.019 1 0 "[ ]"
1 60 GLY 0.000 0.000 . 0 "[ ]"
1 61 LEU 0.073 0.054 1 0 "[ ]"
1 62 VAL 0.000 0.000 . 0 "[ ]"
1 63 VAL 0.021 0.011 1 0 "[ ]"
1 64 SER 0.000 0.000 . 0 "[ ]"
1 67 ARG 0.000 0.000 . 0 "[ ]"
1 68 ILE 0.000 0.000 . 0 "[ ]"
1 69 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 43 VAL HB 1 55 TRP HZ2 2.000 . 5.000 4.849 4.849 4.849 . 0 0 "[ ]" 2
2 1 39 GLU HA 1 55 TRP HB2 2.000 . 5.000 4.791 4.791 4.791 . 0 0 "[ ]" 2
3 1 37 LEU HG 1 55 TRP HH2 5.000 . 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 2
4 1 37 LEU HB2 1 55 TRP HH2 5.000 . 5.000 4.999 4.999 4.999 . 0 0 "[ ]" 2
5 1 37 LEU MD1 1 55 TRP HH2 5.000 . 6.500 2.444 2.444 2.444 . 0 0 "[ ]" 2
6 1 37 LEU MD2 1 55 TRP HH2 5.000 . 6.500 4.708 4.708 4.708 . 0 0 "[ ]" 2
7 1 39 GLU HA 1 55 TRP HH2 5.000 . 5.000 4.462 4.462 4.462 . 0 0 "[ ]" 2
8 1 40 GLY H 1 55 TRP HH2 2.000 . 5.000 2.878 2.878 2.878 . 0 0 "[ ]" 2
9 1 41 THR H 1 55 TRP HH2 4.000 . 4.000 2.231 2.231 2.231 . 0 0 "[ ]" 2
10 1 41 THR HB 1 55 TRP HH2 2.000 . 5.000 1.991 1.991 1.991 0.009 1 0 "[ ]" 2
11 1 39 GLU HA 1 55 TRP CZ3 5.000 . 8.000 2.653 2.653 2.653 . 0 0 "[ ]" 2
12 1 41 THR H 1 55 TRP CZ3 4.000 . 7.000 3.545 3.545 3.545 . 0 0 "[ ]" 2
13 1 41 THR HB 1 55 TRP HZ3 2.000 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 2
14 1 41 THR HG1 1 55 TRP HZ3 2.000 . 6.500 4.718 4.718 4.718 . 0 0 "[ ]" 2
15 1 37 LEU MD2 1 55 TRP HZ3 2.000 . 6.500 4.958 4.958 4.958 . 0 0 "[ ]" 2
16 1 37 LEU MD1 1 55 TRP HE1 5.000 . 6.500 4.072 4.072 4.072 . 0 0 "[ ]" 2
17 1 37 LEU MD2 1 55 TRP HE1 5.000 . 6.500 4.628 4.628 4.628 . 0 0 "[ ]" 2
18 1 37 LEU MD2 1 55 TRP HE3 2.000 . 6.500 4.882 4.882 4.882 . 0 0 "[ ]" 2
19 1 55 TRP H 1 63 VAL MG1 2.000 . 6.500 5.218 5.218 5.218 . 0 0 "[ ]" 2
20 1 48 ARG H 1 53 ARG QH 2.000 . 7.000 3.202 3.202 3.202 . 0 0 "[ ]" 2
21 1 4 CYS HB2 1 49 CYS H 2.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 2
22 1 56 VAL HA 1 61 LEU H 2.000 . 5.000 5.054 5.054 5.054 0.054 1 0 "[ ]" 2
23 1 56 VAL HA 1 63 VAL MG1 5.000 . 6.500 4.171 4.171 4.171 . 0 0 "[ ]" 2
24 1 56 VAL HA 1 63 VAL MG2 5.000 . 6.500 1.989 1.989 1.989 0.011 1 0 "[ ]" 2
25 1 38 GLU HA 1 56 VAL H 5.000 . 5.000 2.003 2.003 2.003 . 0 0 "[ ]" 2
26 1 39 GLU H 1 56 VAL H 3.500 . 5.000 2.844 2.844 2.844 . 0 0 "[ ]" 2
27 1 56 VAL HA 1 62 VAL HA 3.000 . 3.000 2.072 2.072 2.072 . 0 0 "[ ]" 2
28 1 57 ASN HA 1 63 VAL MG2 2.000 . 6.500 3.934 3.934 3.934 . 0 0 "[ ]" 2
29 1 57 ASN H 1 62 VAL HA 3.000 . 5.000 3.142 3.142 3.142 . 0 0 "[ ]" 2
30 1 57 ASN H 1 63 VAL MG1 2.000 . 6.500 3.863 3.863 3.863 . 0 0 "[ ]" 2
31 1 57 ASN H 1 63 VAL MG2 2.000 . 6.500 2.612 2.612 2.612 . 0 0 "[ ]" 2
32 1 39 GLU CB 1 57 ASN HA 5.000 . 6.000 4.380 4.380 4.380 . 0 0 "[ ]" 2
33 1 39 GLU CG 1 57 ASN HA 5.000 . 6.000 5.180 5.180 5.180 . 0 0 "[ ]" 2
34 1 57 ASN HD21 1 60 GLY H 2.000 . 5.000 3.775 3.775 3.775 . 0 0 "[ ]" 2
35 1 57 ASN HD21 1 63 VAL MG1 3.000 . 6.500 4.290 4.290 4.290 . 0 0 "[ ]" 2
36 1 57 ASN HD21 1 63 VAL MG2 5.000 . 6.500 4.630 4.630 4.630 . 0 0 "[ ]" 2
37 1 57 ASN HD22 1 63 VAL MG1 3.000 . 6.500 3.322 3.322 3.322 . 0 0 "[ ]" 2
38 1 57 ASN HD22 1 63 VAL MG2 3.000 . 6.500 3.964 3.964 3.964 . 0 0 "[ ]" 2
39 1 57 ASN HD22 1 61 LEU HB2 3.000 . 5.000 1.981 1.981 1.981 0.019 1 0 "[ ]" 2
40 1 14 VAL HA 1 62 VAL H 5.000 . 5.000 4.879 4.879 4.879 . 0 0 "[ ]" 2
41 1 56 VAL HA 1 63 VAL H 3.000 . 3.000 3.010 3.010 3.010 0.010 1 0 "[ ]" 2
42 1 55 TRP H 1 63 VAL H 3.000 . 4.000 3.703 3.703 3.703 . 0 0 "[ ]" 2
43 1 14 VAL MG1 1 64 SER HA 3.000 . 5.500 5.227 5.227 5.227 . 0 0 "[ ]" 2
44 1 54 ILE MG 1 64 SER H 2.000 . 6.500 3.124 3.124 3.124 . 0 0 "[ ]" 2
45 1 52 VAL MG1 1 67 ARG H 2.500 . 6.500 4.746 4.746 4.746 . 0 0 "[ ]" 2
46 1 9 SER HA 1 68 ILE H 3.500 . 3.500 3.235 3.235 3.235 . 0 0 "[ ]" 2
47 1 52 VAL MG1 1 68 ILE HA 2.000 . 6.500 5.538 5.538 5.538 . 0 0 "[ ]" 2
48 1 52 VAL CB 1 69 GLY H 5.000 . 8.000 7.966 7.966 7.966 . 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 52
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.306
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0382
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 LYS 0.009 0.009 1 0 "[ ]"
1 8 SER 0.040 0.040 1 0 "[ ]"
1 10 TRP 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.013 0.013 1 0 "[ ]"
1 16 VAL 0.013 0.013 1 0 "[ ]"
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 GLY 0.000 0.000 . 0 "[ ]"
1 19 SER 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 LYS 0.019 0.019 1 0 "[ ]"
1 23 ALA 0.000 0.000 . 0 "[ ]"
1 24 ILE 0.000 0.000 . 0 "[ ]"
1 25 ILE 0.000 0.000 . 0 "[ ]"
1 26 GLU 0.019 0.019 1 0 "[ ]"
1 27 ARG 0.000 0.000 . 0 "[ ]"
1 28 GLN 0.009 0.009 1 0 "[ ]"
1 29 ASN 0.000 0.000 . 0 "[ ]"
1 32 VAL 0.000 0.000 . 0 "[ ]"
1 33 LYS 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 VAL 0.000 0.000 . 0 "[ ]"
1 37 LEU 0.026 0.026 1 0 "[ ]"
1 39 GLU 0.028 0.028 1 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 50 ASN 0.000 0.000 . 0 "[ ]"
1 51 ARG 0.000 0.000 . 0 "[ ]"
1 52 VAL 0.000 0.000 . 0 "[ ]"
1 54 ILE 0.000 0.000 . 0 "[ ]"
1 55 TRP 0.062 0.062 1 0 "[ ]"
1 56 VAL 0.054 0.028 1 0 "[ ]"
1 57 ASN 0.109 0.109 1 0 "[ ]"
1 61 LEU 0.109 0.109 1 0 "[ ]"
1 63 VAL 0.062 0.062 1 0 "[ ]"
1 66 PRO 0.000 0.000 . 0 "[ ]"
1 68 ILE 0.040 0.040 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 33 LYS N 1 50 ASN O 2.700 2.400 3.300 2.943 2.943 2.943 . 0 0 "[ ]" 3
2 1 33 LYS H 1 50 ASN O 1.900 . 2.200 2.104 2.104 2.104 . 0 0 "[ ]" 3
3 1 35 VAL N 1 52 VAL O 2.700 2.400 3.300 3.100 3.100 3.100 . 0 0 "[ ]" 3
4 1 35 VAL H 1 52 VAL O 1.900 . 2.200 2.182 2.182 2.182 . 0 0 "[ ]" 3
5 1 35 VAL O 1 54 ILE N 2.700 2.400 3.300 2.613 2.613 2.613 . 0 0 "[ ]" 3
6 1 35 VAL O 1 54 ILE H 1.900 . 2.200 2.039 2.039 2.039 . 0 0 "[ ]" 3
7 1 33 LYS O 1 52 VAL N 2.700 2.400 3.300 2.847 2.847 2.847 . 0 0 "[ ]" 3
8 1 33 LYS O 1 52 VAL H 1.900 . 2.200 2.003 2.003 2.003 . 0 0 "[ ]" 3
9 1 37 LEU N 1 54 ILE O 2.700 2.400 3.300 2.742 2.742 2.742 . 0 0 "[ ]" 3
10 1 37 LEU H 1 54 ILE O 1.800 . 2.100 1.800 1.800 1.800 . 0 0 "[ ]" 3
11 1 37 LEU O 1 56 VAL N 2.700 2.400 3.300 2.702 2.702 2.702 . 0 0 "[ ]" 3
12 1 37 LEU O 1 56 VAL H 1.900 . 2.200 2.226 2.226 2.226 0.026 1 0 "[ ]" 3
13 1 39 GLU N 1 56 VAL O 2.700 2.400 3.300 3.118 3.118 3.118 . 0 0 "[ ]" 3
14 1 39 GLU H 1 56 VAL O 1.900 . 2.200 2.228 2.228 2.228 0.028 1 0 "[ ]" 3
15 1 8 SER O 1 68 ILE N 2.700 2.400 3.300 3.214 3.214 3.214 . 0 0 "[ ]" 3
16 1 8 SER O 1 68 ILE H 1.900 . 2.200 2.240 2.240 2.240 0.040 1 0 "[ ]" 3
17 1 10 TRP N 1 66 PRO O 2.700 2.400 3.300 2.451 2.451 2.451 . 0 0 "[ ]" 3
18 1 10 TRP H 1 66 PRO O 1.900 . 2.200 1.831 1.831 1.831 . 0 0 "[ ]" 3
19 1 17 GLY O 1 21 ALA N 2.700 2.400 3.300 3.176 3.176 3.176 . 0 0 "[ ]" 3
20 1 17 GLY O 1 21 ALA H 1.900 . 2.200 2.198 2.198 2.198 . 0 0 "[ ]" 3
21 1 18 GLY O 1 22 LYS N 2.700 2.400 3.300 2.733 2.733 2.733 . 0 0 "[ ]" 3
22 1 18 GLY O 1 22 LYS H 1.900 . 2.200 1.798 1.798 1.798 . 0 0 "[ ]" 3
23 1 19 SER O 1 23 ALA N 2.700 2.400 3.300 2.966 2.966 2.966 . 0 0 "[ ]" 3
24 1 19 SER O 1 23 ALA H 1.800 . 2.100 2.013 2.013 2.013 . 0 0 "[ ]" 3
25 1 20 VAL O 1 24 ILE N 2.700 2.400 3.300 3.040 3.040 3.040 . 0 0 "[ ]" 3
26 1 20 VAL O 1 24 ILE H 1.900 . 2.200 2.091 2.091 2.091 . 0 0 "[ ]" 3
27 1 21 ALA O 1 25 ILE N 2.700 2.400 3.300 2.968 2.968 2.968 . 0 0 "[ ]" 3
28 1 21 ALA O 1 25 ILE H 1.900 . 2.200 2.195 2.195 2.195 . 0 0 "[ ]" 3
29 1 22 LYS O 1 26 GLU N 2.700 2.400 3.300 3.161 3.161 3.161 . 0 0 "[ ]" 3
30 1 22 LYS O 1 26 GLU H 1.900 . 2.200 2.219 2.219 2.219 0.019 1 0 "[ ]" 3
31 1 23 ALA O 1 27 ARG N 2.700 2.400 3.300 2.728 2.728 2.728 . 0 0 "[ ]" 3
32 1 23 ALA O 1 27 ARG H 1.900 . 2.200 1.821 1.821 1.821 . 0 0 "[ ]" 3
33 1 24 ILE O 1 28 GLN N 2.700 2.400 3.300 2.725 2.725 2.725 . 0 0 "[ ]" 3
34 1 24 ILE O 1 28 GLN H 1.900 . 2.200 1.862 1.862 1.862 . 0 0 "[ ]" 3
35 1 25 ILE O 1 29 ASN N 2.700 2.400 3.300 2.701 2.701 2.701 . 0 0 "[ ]" 3
36 1 25 ILE O 1 29 ASN H 1.900 . 2.200 1.835 1.835 1.835 . 0 0 "[ ]" 3
37 1 55 TRP O 1 63 VAL N 2.700 2.400 3.300 2.567 2.567 2.567 . 0 0 "[ ]" 3
38 1 55 TRP O 1 63 VAL H 1.900 . 2.200 1.769 1.769 1.769 . 0 0 "[ ]" 3
39 1 57 ASN O 1 61 LEU N 2.700 2.400 3.300 3.288 3.288 3.288 . 0 0 "[ ]" 3
40 1 57 ASN O 1 61 LEU H 1.900 . 2.200 2.309 2.309 2.309 0.109 1 0 "[ ]" 3
41 1 57 ASN N 1 61 LEU O 2.700 2.400 3.300 2.924 2.924 2.924 . 0 0 "[ ]" 3
42 1 57 ASN H 1 61 LEU O 1.900 . 2.200 2.002 2.002 2.002 . 0 0 "[ ]" 3
43 1 55 TRP N 1 63 VAL O 2.700 2.400 3.300 3.086 3.086 3.086 . 0 0 "[ ]" 3
44 1 55 TRP H 1 63 VAL O 1.900 . 2.200 2.262 2.262 2.262 0.062 1 0 "[ ]" 3
45 1 13 LEU O 1 16 VAL N 2.700 2.400 3.300 2.909 2.909 2.909 . 0 0 "[ ]" 3
46 1 13 LEU O 1 16 VAL H 1.900 . 2.200 2.213 2.213 2.213 0.013 1 0 "[ ]" 3
47 1 29 ASN O 1 32 VAL N 2.700 2.400 3.300 2.916 2.916 2.916 . 0 0 "[ ]" 3
48 1 29 ASN O 1 32 VAL H 1.800 . 2.100 2.091 2.091 2.091 . 0 0 "[ ]" 3
49 1 48 ARG O 1 51 ARG N 2.700 2.400 3.300 2.898 2.898 2.898 . 0 0 "[ ]" 3
50 1 48 ARG O 1 51 ARG H 1.900 . 2.200 2.137 2.137 2.137 . 0 0 "[ ]" 3
51 1 7 LYS NZ 1 28 GLN OE1 2.700 2.400 3.300 3.309 3.309 3.309 0.009 1 0 "[ ]" 3
52 1 22 LYS NZ 1 34 ALA O 2.700 2.400 3.300 2.695 2.695 2.695 . 0 0 "[ ]" 3
stop_
save_
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