NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389205 |
1nix   |
5675 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nix
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 278
_Distance_constraint_stats_list.Viol_count 106
_Distance_constraint_stats_list.Viol_total 54.181
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0256
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.201 0.065 6 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 0.012 0.012 6 0 "[ . 1 . 2]"
1 6 GLY 0.249 0.042 13 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 SER 0.326 0.043 14 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PRO 0.144 0.052 3 0 "[ . 1 . 2]"
1 12 GLY 0.016 0.016 18 0 "[ . 1 . 2]"
1 13 LYS 0.081 0.024 18 0 "[ . 1 . 2]"
1 14 ASN 0.013 0.013 19 0 "[ . 1 . 2]"
1 15 GLU 0.135 0.052 20 0 "[ . 1 . 2]"
1 16 CYS 0.300 0.065 6 0 "[ . 1 . 2]"
1 17 CYS 0.058 0.037 2 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 TYR 0.080 0.034 6 0 "[ . 1 . 2]"
1 21 ALA 0.140 0.023 19 0 "[ . 1 . 2]"
1 22 CYS 0.228 0.052 3 0 "[ . 1 . 2]"
1 23 ASN 0.108 0.099 19 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASP 0.112 0.099 19 0 "[ . 1 . 2]"
1 27 LYS 0.022 0.012 19 0 "[ . 1 . 2]"
1 28 TRP 0.962 0.046 6 0 "[ . 1 . 2]"
1 29 CYS 0.457 0.046 6 0 "[ . 1 . 2]"
1 30 LYS 0.093 0.023 19 0 "[ . 1 . 2]"
1 31 VAL 0.068 0.034 6 0 "[ . 1 . 2]"
1 32 LEU 0.562 0.079 15 0 "[ . 1 . 2]"
1 33 LEU 0.687 0.079 15 0 "[ . 1 . 2]"
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 2 CYS H 1 2 CYS QB 3.500 . 4.500 2.567 1.969 3.231 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU HA 1 2 CYS H 2.700 . 2.700 2.381 2.210 2.689 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLU QB 1 2 CYS H 3.500 . 4.500 3.595 2.548 4.071 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLU QG 1 2 CYS H 5.000 . 6.000 3.624 2.176 4.369 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 3 LYS HA 5.000 . 5.000 4.506 4.415 4.619 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 LYS QG 5.000 . 6.000 4.384 3.349 5.271 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 17 CYS HA 5.000 . 5.000 3.245 2.232 4.801 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS QB 3.500 . 4.500 2.220 2.020 2.467 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QG 3.500 . 4.500 3.100 2.227 3.853 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QD 5.000 . 6.000 3.762 2.338 4.598 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 3 LYS H 5.000 . 5.000 2.326 2.210 2.620 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 3 LYS H 3.500 . 4.500 3.383 2.193 4.076 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 16 CYS HA 3.500 . 3.500 2.431 1.921 2.986 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS H 1 17 CYS HA 5.000 . 5.000 3.830 3.197 4.333 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 3 LYS QG 3.500 . 4.500 2.259 1.946 2.877 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HA 1 3 LYS QD 3.500 . 4.500 3.299 2.027 4.035 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HA 1 3 LYS QE 5.000 . 6.000 3.993 2.247 4.629 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS H 1 4 GLY H 5.000 . 5.000 4.566 4.440 4.664 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS HA 1 4 GLY H 2.700 . 2.700 2.300 2.213 2.513 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS QB 1 4 GLY H 5.000 . 6.000 3.036 2.405 3.527 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS QG 1 4 GLY H 5.000 . 6.000 3.821 3.095 4.709 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLY H 1 7 LYS QB 5.000 . 6.000 3.250 2.355 4.119 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLY H 1 7 LYS QG 3.500 . 4.500 2.920 2.099 3.707 . 0 0 "[ . 1 . 2]" 1
24 1 5 PHE H 1 5 PHE QB 2.700 . 3.700 2.284 2.020 2.632 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLY QA 1 5 PHE H 2.700 . 3.700 2.267 2.153 2.350 . 0 0 "[ . 1 . 2]" 1
26 1 5 PHE H 1 29 CYS QB 5.000 . 6.000 4.334 3.720 4.725 . 0 0 "[ . 1 . 2]" 1
27 1 5 PHE HA 1 29 CYS QB 5.000 . 6.000 2.501 1.857 3.257 . 0 0 "[ . 1 . 2]" 1
28 1 5 PHE HA 1 5 PHE QD 3.500 . 5.900 2.678 2.324 3.029 . 0 0 "[ . 1 . 2]" 1
29 1 5 PHE QD 1 6 GLY QA 5.000 . 8.400 3.550 2.959 4.024 . 0 0 "[ . 1 . 2]" 1
30 1 5 PHE QD 1 30 LYS HA 3.500 . 5.900 2.541 1.803 4.177 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE QD 1 31 VAL HB 5.000 . 7.400 3.889 2.357 4.990 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE QD 1 31 VAL QG 5.000 . 9.800 3.452 2.300 4.569 . 0 0 "[ . 1 . 2]" 1
33 1 5 PHE HA 1 5 PHE QE 5.000 . 7.400 4.558 4.389 4.669 . 0 0 "[ . 1 . 2]" 1
34 1 5 PHE QE 1 6 GLY QA 5.000 . 8.400 4.100 3.644 4.996 . 0 0 "[ . 1 . 2]" 1
35 1 5 PHE QE 1 30 LYS HA 3.500 . 5.900 2.404 1.871 3.277 . 0 0 "[ . 1 . 2]" 1
36 1 5 PHE QE 1 30 LYS QB 5.000 . 8.400 3.826 2.835 5.004 . 0 0 "[ . 1 . 2]" 1
37 1 5 PHE QE 1 31 VAL QG 5.000 . 9.800 3.084 2.070 4.026 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HA 1 6 GLY H 2.700 . 2.700 2.248 2.213 2.288 . 0 0 "[ . 1 . 2]" 1
39 1 5 PHE QB 1 6 GLY H 5.000 . 6.000 3.720 3.457 3.856 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLY H 1 29 CYS QB 3.500 . 4.500 2.893 2.309 3.918 . 0 0 "[ . 1 . 2]" 1
41 1 5 PHE H 1 6 GLY H 5.000 . 5.000 4.534 4.231 4.679 . 0 0 "[ . 1 . 2]" 1
42 1 5 PHE QD 1 6 GLY H 5.000 . 7.400 3.221 2.788 3.483 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLY H 1 7 LYS H 3.500 . 3.500 2.464 2.375 2.548 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLY H 1 28 TRP HD1 5.000 . 5.000 4.796 3.244 5.042 0.042 13 0 "[ . 1 . 2]" 1
45 1 6 GLY H 1 28 TRP HE3 5.000 . 5.000 4.890 4.492 5.019 0.019 9 0 "[ . 1 . 2]" 1
46 1 6 GLY H 1 29 CYS H 5.000 . 5.000 3.441 3.047 3.879 . 0 0 "[ . 1 . 2]" 1
47 1 7 LYS H 1 7 LYS QB 2.700 . 3.700 2.314 2.165 2.490 . 0 0 "[ . 1 . 2]" 1
48 1 7 LYS H 1 7 LYS QG 3.500 . 4.500 3.653 2.704 4.128 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 7 LYS QD 5.000 . 6.000 4.162 3.168 4.563 . 0 0 "[ . 1 . 2]" 1
50 1 3 LYS QB 1 7 LYS H 5.000 . 6.000 4.530 3.836 4.953 . 0 0 "[ . 1 . 2]" 1
51 1 5 PHE HA 1 7 LYS H 5.000 . 5.000 3.638 3.333 4.011 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY QA 1 7 LYS H 3.500 . 4.500 2.823 2.688 2.963 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 28 TRP HA 5.000 . 5.000 4.445 4.123 4.899 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 28 TRP QB 5.000 . 6.000 2.724 2.069 3.520 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS H 1 29 CYS QB 3.500 . 4.500 2.445 1.897 3.120 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS HA 1 7 LYS QG 3.500 . 4.500 2.439 2.080 2.874 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS HA 1 7 LYS QD 3.500 . 4.500 2.182 1.870 2.834 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HA 1 7 LYS QE 5.000 . 6.000 3.856 2.992 4.569 . 0 0 "[ . 1 . 2]" 1
59 1 7 LYS H 1 8 SER H 5.000 . 5.000 4.390 4.159 4.528 . 0 0 "[ . 1 . 2]" 1
60 1 8 SER H 1 8 SER QB 3.500 . 4.500 2.194 1.938 2.426 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HA 1 8 SER H 2.700 . 2.700 2.215 2.201 2.249 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS QB 1 8 SER H 5.000 . 6.000 3.575 3.304 3.879 . 0 0 "[ . 1 . 2]" 1
63 1 7 LYS QG 1 8 SER H 5.000 . 6.000 3.745 2.610 4.707 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS QD 1 8 SER H 3.500 . 4.500 3.257 2.277 3.941 . 0 0 "[ . 1 . 2]" 1
65 1 8 SER HA 1 28 TRP QB 3.500 . 4.500 2.650 2.431 3.106 . 0 0 "[ . 1 . 2]" 1
66 1 8 SER QB 1 28 TRP QB 5.000 . 7.000 4.158 3.636 4.645 . 0 0 "[ . 1 . 2]" 1
67 1 9 CYS H 1 9 CYS QB 3.500 . 4.500 2.832 2.431 3.176 . 0 0 "[ . 1 . 2]" 1
68 1 8 SER QB 1 9 CYS H 5.000 . 6.000 3.544 3.241 3.903 . 0 0 "[ . 1 . 2]" 1
69 1 9 CYS H 1 28 TRP HA 3.500 . 3.500 2.008 1.866 2.495 . 0 0 "[ . 1 . 2]" 1
70 1 9 CYS H 1 27 LYS QB 5.000 . 6.000 4.153 3.792 4.539 . 0 0 "[ . 1 . 2]" 1
71 1 3 LYS QD 1 9 CYS HA 5.000 . 6.000 4.113 2.954 5.379 . 0 0 "[ . 1 . 2]" 1
72 1 8 SER QB 1 9 CYS HA 5.000 . 6.000 4.282 4.101 4.494 . 0 0 "[ . 1 . 2]" 1
73 1 9 CYS HA 1 10 VAL HA 5.000 . 5.000 4.472 4.448 4.516 . 0 0 "[ . 1 . 2]" 1
74 1 9 CYS HA 1 10 VAL QG 5.000 . 7.400 3.461 3.271 3.931 . 0 0 "[ . 1 . 2]" 1
75 1 9 CYS HA 1 15 GLU QB 5.000 . 6.000 4.075 2.888 5.169 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS QB 1 15 GLU QB 3.500 . 5.500 3.268 1.975 4.170 . 0 0 "[ . 1 . 2]" 1
77 1 10 VAL H 1 10 VAL HB 2.700 . 2.700 2.398 2.289 2.676 . 0 0 "[ . 1 . 2]" 1
78 1 10 VAL H 1 10 VAL QG 3.500 . 5.900 2.455 1.902 2.719 . 0 0 "[ . 1 . 2]" 1
79 1 9 CYS HA 1 10 VAL H 3.500 . 3.500 2.485 2.263 2.812 . 0 0 "[ . 1 . 2]" 1
80 1 9 CYS QB 1 10 VAL H 3.500 . 4.500 2.857 2.069 3.686 . 0 0 "[ . 1 . 2]" 1
81 1 10 VAL H 1 11 PRO QD 5.000 . 6.000 4.188 4.009 4.348 . 0 0 "[ . 1 . 2]" 1
82 1 10 VAL H 1 15 GLU QB 5.000 . 6.000 3.155 2.074 4.321 . 0 0 "[ . 1 . 2]" 1
83 1 10 VAL H 1 15 GLU QG 5.000 . 6.000 4.097 2.194 4.831 . 0 0 "[ . 1 . 2]" 1
84 1 10 VAL HA 1 11 PRO QG 5.000 . 6.000 3.845 3.819 3.882 . 0 0 "[ . 1 . 2]" 1
85 1 10 VAL HA 1 11 PRO QD 2.700 . 3.700 1.942 1.915 1.982 . 0 0 "[ . 1 . 2]" 1
86 1 11 PRO HA 1 11 PRO QG 3.500 . 4.500 3.513 3.505 3.519 . 0 0 "[ . 1 . 2]" 1
87 1 11 PRO HA 1 22 CYS QB 3.500 . 4.500 1.999 1.748 2.393 0.052 3 0 "[ . 1 . 2]" 1
88 1 10 VAL QG 1 11 PRO QD 5.000 . 8.400 2.373 1.988 2.746 . 0 0 "[ . 1 . 2]" 1
89 1 11 PRO QD 1 27 LYS QB 5.000 . 7.000 4.367 3.265 5.473 . 0 0 "[ . 1 . 2]" 1
90 1 11 PRO QD 1 27 LYS QG 5.000 . 7.000 3.387 2.053 4.734 . 0 0 "[ . 1 . 2]" 1
91 1 11 PRO HA 1 12 GLY H 2.700 . 2.700 2.274 2.209 2.482 . 0 0 "[ . 1 . 2]" 1
92 1 11 PRO QB 1 12 GLY H 3.500 . 4.500 3.179 2.578 3.625 . 0 0 "[ . 1 . 2]" 1
93 1 12 GLY H 1 22 CYS QB 5.000 . 6.000 3.373 2.959 4.062 . 0 0 "[ . 1 . 2]" 1
94 1 12 GLY H 1 13 LYS H 3.500 . 3.500 2.985 2.587 3.516 0.016 18 0 "[ . 1 . 2]" 1
95 1 12 GLY H 1 14 ASN H 5.000 . 5.000 2.758 2.426 3.367 . 0 0 "[ . 1 . 2]" 1
96 1 13 LYS H 1 13 LYS QB 3.500 . 4.500 2.127 2.027 2.357 . 0 0 "[ . 1 . 2]" 1
97 1 13 LYS H 1 13 LYS QG 3.500 . 4.500 3.376 2.540 4.077 . 0 0 "[ . 1 . 2]" 1
98 1 10 VAL QG 1 13 LYS H 5.000 . 7.400 3.330 2.653 4.319 . 0 0 "[ . 1 . 2]" 1
99 1 11 PRO HA 1 13 LYS H 5.000 . 5.000 4.029 3.660 4.288 . 0 0 "[ . 1 . 2]" 1
100 1 11 PRO QB 1 13 LYS H 5.000 . 6.000 5.109 4.807 5.386 . 0 0 "[ . 1 . 2]" 1
101 1 12 GLY QA 1 13 LYS H 3.500 . 4.500 2.644 2.464 2.840 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HA 1 13 LYS QG 3.500 . 4.500 2.130 1.958 2.530 . 0 0 "[ . 1 . 2]" 1
103 1 13 LYS HA 1 13 LYS QD 3.500 . 4.500 3.408 2.209 3.972 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS H 1 14 ASN H 3.500 . 3.500 2.387 2.240 2.558 . 0 0 "[ . 1 . 2]" 1
105 1 14 ASN H 1 14 ASN QB 3.500 . 4.500 2.967 2.796 3.287 . 0 0 "[ . 1 . 2]" 1
106 1 11 PRO HA 1 14 ASN H 5.000 . 5.000 3.750 3.330 4.132 . 0 0 "[ . 1 . 2]" 1
107 1 12 GLY QA 1 14 ASN H 5.000 . 6.000 3.823 3.686 3.999 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS HA 1 14 ASN H 3.500 . 3.500 3.386 3.181 3.513 0.013 19 0 "[ . 1 . 2]" 1
109 1 13 LYS QB 1 14 ASN H 3.500 . 4.500 3.240 2.913 3.590 . 0 0 "[ . 1 . 2]" 1
110 1 14 ASN H 1 15 GLU QG 5.000 . 6.000 4.400 3.621 5.421 . 0 0 "[ . 1 . 2]" 1
111 1 15 GLU H 1 15 GLU QB 3.500 . 4.500 2.242 2.025 2.774 . 0 0 "[ . 1 . 2]" 1
112 1 15 GLU H 1 15 GLU QG 3.500 . 4.500 2.969 2.013 3.758 . 0 0 "[ . 1 . 2]" 1
113 1 9 CYS QB 1 15 GLU H 5.000 . 6.000 4.234 3.134 5.366 . 0 0 "[ . 1 . 2]" 1
114 1 13 LYS QB 1 15 GLU H 5.000 . 6.000 4.150 3.687 4.840 . 0 0 "[ . 1 . 2]" 1
115 1 14 ASN HA 1 15 GLU H 5.000 . 5.000 2.470 2.348 2.641 . 0 0 "[ . 1 . 2]" 1
116 1 14 ASN QB 1 15 GLU H 5.000 . 6.000 3.982 3.908 4.050 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLU H 1 22 CYS QB 5.000 . 6.000 3.400 2.081 4.583 . 0 0 "[ . 1 . 2]" 1
118 1 15 GLU HA 1 15 GLU QG 3.500 . 4.500 2.321 1.966 3.320 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS H 1 15 GLU H 5.000 . 5.000 4.716 4.331 5.024 0.024 18 0 "[ . 1 . 2]" 1
120 1 14 ASN H 1 15 GLU H 3.500 . 3.500 3.213 2.985 3.373 . 0 0 "[ . 1 . 2]" 1
121 1 15 GLU H 1 16 CYS H 3.500 . 3.500 3.056 2.364 3.552 0.052 20 0 "[ . 1 . 2]" 1
122 1 16 CYS H 1 16 CYS QB 3.500 . 4.500 2.332 1.969 2.641 . 0 0 "[ . 1 . 2]" 1
123 1 3 LYS QB 1 16 CYS H 5.000 . 6.000 4.617 4.183 4.955 . 0 0 "[ . 1 . 2]" 1
124 1 15 GLU HA 1 16 CYS H 5.000 . 5.000 2.907 2.585 3.459 . 0 0 "[ . 1 . 2]" 1
125 1 15 GLU QB 1 16 CYS H 5.000 . 6.000 3.755 3.084 4.053 . 0 0 "[ . 1 . 2]" 1
126 1 15 GLU QG 1 16 CYS H 5.000 . 6.000 4.503 3.956 4.695 . 0 0 "[ . 1 . 2]" 1
127 1 14 ASN HA 1 16 CYS H 5.000 . 5.000 3.648 3.118 4.212 . 0 0 "[ . 1 . 2]" 1
128 1 16 CYS H 1 21 ALA HA 5.000 . 5.000 4.636 3.820 5.023 0.023 16 0 "[ . 1 . 2]" 1
129 1 3 LYS HA 1 16 CYS HA 5.000 . 5.000 4.586 4.316 4.963 . 0 0 "[ . 1 . 2]" 1
130 1 3 LYS QB 1 16 CYS HA 3.500 . 4.500 1.989 1.735 2.305 0.065 6 0 "[ . 1 . 2]" 1
131 1 3 LYS QG 1 16 CYS HA 5.000 . 6.000 3.641 2.141 4.334 . 0 0 "[ . 1 . 2]" 1
132 1 16 CYS HA 1 29 CYS QB 5.000 . 6.000 4.497 3.677 5.013 . 0 0 "[ . 1 . 2]" 1
133 1 16 CYS QB 1 29 CYS QB 3.500 . 5.500 3.899 2.613 4.286 . 0 0 "[ . 1 . 2]" 1
134 1 17 CYS H 1 17 CYS QB 3.500 . 4.500 2.097 1.975 2.328 . 0 0 "[ . 1 . 2]" 1
135 1 2 CYS QB 1 17 CYS H 5.000 . 6.000 4.289 2.843 5.296 . 0 0 "[ . 1 . 2]" 1
136 1 3 LYS QB 1 17 CYS H 5.000 . 6.000 3.257 2.318 3.780 . 0 0 "[ . 1 . 2]" 1
137 1 4 GLY QA 1 17 CYS H 5.000 . 6.000 4.553 3.627 5.187 . 0 0 "[ . 1 . 2]" 1
138 1 16 CYS HA 1 17 CYS H 2.700 . 2.700 2.531 2.429 2.700 . 12 0 "[ . 1 . 2]" 1
139 1 16 CYS QB 1 17 CYS H 3.500 . 4.500 2.553 2.099 3.255 . 0 0 "[ . 1 . 2]" 1
140 1 3 LYS HA 1 17 CYS H 5.000 . 5.000 4.804 4.458 5.037 0.037 2 0 "[ . 1 . 2]" 1
141 1 2 CYS QB 1 17 CYS HA 3.500 . 4.500 3.377 1.945 4.024 . 0 0 "[ . 1 . 2]" 1
142 1 3 LYS H 1 17 CYS H 3.500 . 3.500 2.575 2.174 3.309 . 0 0 "[ . 1 . 2]" 1
143 1 16 CYS H 1 17 CYS H 5.000 . 5.000 4.522 4.411 4.686 . 0 0 "[ . 1 . 2]" 1
144 1 17 CYS H 1 18 SER H 5.000 . 5.000 4.648 4.556 4.699 . 0 0 "[ . 1 . 2]" 1
145 1 18 SER H 1 18 SER QB 2.700 . 3.700 2.223 2.020 2.482 . 0 0 "[ . 1 . 2]" 1
146 1 17 CYS HA 1 18 SER H 3.500 . 3.500 2.471 2.333 2.616 . 0 0 "[ . 1 . 2]" 1
147 1 17 CYS QB 1 18 SER H 3.500 . 4.500 2.985 2.535 3.354 . 0 0 "[ . 1 . 2]" 1
148 1 2 CYS QB 1 18 SER H 5.000 . 6.000 4.806 3.955 5.222 . 0 0 "[ . 1 . 2]" 1
149 1 18 SER HA 1 19 GLY H 2.700 . 2.700 2.220 2.205 2.249 . 0 0 "[ . 1 . 2]" 1
150 1 18 SER QB 1 19 GLY H 3.500 . 4.500 3.507 3.076 3.866 . 0 0 "[ . 1 . 2]" 1
151 1 18 SER H 1 19 GLY H 5.000 . 5.000 4.606 4.475 4.671 . 0 0 "[ . 1 . 2]" 1
152 1 19 GLY H 1 20 TYR H 3.500 . 3.500 2.813 2.430 3.091 . 0 0 "[ . 1 . 2]" 1
153 1 19 GLY H 1 32 LEU QD 5.000 . 7.400 4.153 3.217 5.420 . 0 0 "[ . 1 . 2]" 1
154 1 19 GLY QA 1 32 LEU QD 5.000 . 8.400 3.633 2.655 4.777 . 0 0 "[ . 1 . 2]" 1
155 1 20 TYR H 1 20 TYR QB 3.500 . 4.500 2.398 2.116 2.604 . 0 0 "[ . 1 . 2]" 1
156 1 18 SER HA 1 20 TYR H 5.000 . 5.000 3.730 3.395 4.012 . 0 0 "[ . 1 . 2]" 1
157 1 19 GLY QA 1 20 TYR H 3.500 . 4.500 2.809 2.697 2.960 . 0 0 "[ . 1 . 2]" 1
158 1 20 TYR H 1 31 VAL HA 5.000 . 5.000 4.918 4.557 5.034 0.034 6 0 "[ . 1 . 2]" 1
159 1 16 CYS QB 1 20 TYR H 5.000 . 6.000 3.976 3.740 4.459 . 0 0 "[ . 1 . 2]" 1
160 1 20 TYR HA 1 21 ALA HA 5.000 . 5.000 4.517 4.495 4.587 . 0 0 "[ . 1 . 2]" 1
161 1 20 TYR HA 1 21 ALA MB 5.000 . 6.000 3.870 3.775 3.973 . 0 0 "[ . 1 . 2]" 1
162 1 20 TYR HA 1 31 VAL HA 3.500 . 3.500 2.328 1.901 2.543 . 0 0 "[ . 1 . 2]" 1
163 1 20 TYR HA 1 31 VAL QG 5.000 . 7.400 3.639 3.275 4.011 . 0 0 "[ . 1 . 2]" 1
164 1 20 TYR HA 1 32 LEU QB 5.000 . 6.000 3.868 3.117 4.809 . 0 0 "[ . 1 . 2]" 1
165 1 20 TYR HA 1 32 LEU QD 5.000 . 7.400 3.881 2.714 4.824 . 0 0 "[ . 1 . 2]" 1
166 1 20 TYR HA 1 21 ALA H 2.700 . 2.700 2.266 2.200 2.394 . 0 0 "[ . 1 . 2]" 1
167 1 20 TYR QB 1 21 ALA H 3.500 . 4.500 3.065 2.619 3.411 . 0 0 "[ . 1 . 2]" 1
168 1 21 ALA H 1 31 VAL HA 5.000 . 5.000 3.609 3.143 3.934 . 0 0 "[ . 1 . 2]" 1
169 1 21 ALA H 1 30 LYS QB 5.000 . 6.000 3.901 3.149 4.665 . 0 0 "[ . 1 . 2]" 1
170 1 21 ALA H 1 32 LEU QB 5.000 . 6.000 4.119 2.696 5.158 . 0 0 "[ . 1 . 2]" 1
171 1 16 CYS QB 1 21 ALA H 5.000 . 6.000 4.143 3.370 4.749 . 0 0 "[ . 1 . 2]" 1
172 1 16 CYS QB 1 21 ALA HA 3.500 . 4.500 2.825 2.216 3.486 . 0 0 "[ . 1 . 2]" 1
173 1 21 ALA HA 1 32 LEU QD 5.000 . 7.400 3.987 3.422 4.754 . 0 0 "[ . 1 . 2]" 1
174 1 20 TYR H 1 21 ALA H 5.000 . 5.000 4.530 4.433 4.613 . 0 0 "[ . 1 . 2]" 1
175 1 21 ALA H 1 30 LYS H 3.500 . 3.500 3.112 2.439 3.523 0.023 19 0 "[ . 1 . 2]" 1
176 1 21 ALA H 1 32 LEU H 5.000 . 5.000 4.001 3.031 4.576 . 0 0 "[ . 1 . 2]" 1
177 1 22 CYS H 1 22 CYS QB 2.700 . 3.700 2.170 2.029 2.442 . 0 0 "[ . 1 . 2]" 1
178 1 11 PRO HA 1 22 CYS H 5.000 . 5.000 4.368 3.831 5.015 0.015 11 0 "[ . 1 . 2]" 1
179 1 16 CYS QB 1 22 CYS H 5.000 . 6.000 3.532 2.723 4.582 . 0 0 "[ . 1 . 2]" 1
180 1 21 ALA HA 1 22 CYS H 3.500 . 3.500 2.340 2.221 2.590 . 0 0 "[ . 1 . 2]" 1
181 1 21 ALA MB 1 22 CYS H 5.000 . 6.000 2.815 2.247 3.204 . 0 0 "[ . 1 . 2]" 1
182 1 23 ASN H 1 23 ASN QB 3.500 . 4.500 2.295 2.059 2.703 . 0 0 "[ . 1 . 2]" 1
183 1 22 CYS HA 1 23 ASN H 3.500 . 3.500 2.228 2.206 2.294 . 0 0 "[ . 1 . 2]" 1
184 1 22 CYS QB 1 23 ASN H 5.000 . 6.000 3.458 3.062 3.863 . 0 0 "[ . 1 . 2]" 1
185 1 23 ASN H 1 27 LYS HA 5.000 . 5.000 4.466 3.959 5.009 0.009 10 0 "[ . 1 . 2]" 1
186 1 23 ASN QD 1 30 LYS QD 5.000 . 7.000 3.236 1.992 4.948 . 0 0 "[ . 1 . 2]" 1
187 1 23 ASN QB 1 26 ASP QB 5.000 . 7.000 3.761 1.701 4.941 0.099 19 0 "[ . 1 . 2]" 1
188 1 23 ASN QB 1 30 LYS QG 5.000 . 7.000 3.353 1.905 4.149 . 0 0 "[ . 1 . 2]" 1
189 1 23 ASN QB 1 30 LYS QD 5.000 . 7.000 3.215 1.986 4.561 . 0 0 "[ . 1 . 2]" 1
190 1 22 CYS H 1 23 ASN H 5.000 . 5.000 4.582 4.472 4.686 . 0 0 "[ . 1 . 2]" 1
191 1 23 ASN H 1 28 TRP H 5.000 . 5.000 3.198 2.857 3.790 . 0 0 "[ . 1 . 2]" 1
192 1 23 ASN H 1 30 LYS H 5.000 . 5.000 3.823 3.333 4.551 . 0 0 "[ . 1 . 2]" 1
193 1 24 SER H 1 24 SER QB 3.500 . 4.500 2.296 2.033 2.700 . 0 0 "[ . 1 . 2]" 1
194 1 23 ASN HA 1 24 SER H 3.500 . 3.500 2.439 2.274 2.620 . 0 0 "[ . 1 . 2]" 1
195 1 23 ASN QB 1 24 SER H 5.000 . 6.000 2.905 2.294 3.363 . 0 0 "[ . 1 . 2]" 1
196 1 11 PRO QB 1 24 SER HA 5.000 . 6.000 3.722 2.626 4.649 . 0 0 "[ . 1 . 2]" 1
197 1 11 PRO QG 1 24 SER HA 3.500 . 4.500 2.914 2.001 3.652 . 0 0 "[ . 1 . 2]" 1
198 1 23 ASN H 1 24 SER H 5.000 . 5.000 4.564 4.509 4.639 . 0 0 "[ . 1 . 2]" 1
199 1 24 SER H 1 25 ARG H 3.500 . 3.500 2.302 2.085 2.556 . 0 0 "[ . 1 . 2]" 1
200 1 25 ARG H 1 25 ARG QB 2.700 . 3.700 2.078 1.939 2.194 . 0 0 "[ . 1 . 2]" 1
201 1 24 SER HA 1 25 ARG H 5.000 . 5.000 3.473 3.263 3.587 . 0 0 "[ . 1 . 2]" 1
202 1 24 SER QB 1 25 ARG H 3.500 . 4.500 3.108 2.442 3.881 . 0 0 "[ . 1 . 2]" 1
203 1 25 ARG QB 1 25 ARG QH 5.000 . 7.000 3.618 2.069 4.230 . 0 0 "[ . 1 . 2]" 1
204 1 25 ARG HA 1 25 ARG QG 3.500 . 4.500 2.165 1.918 2.522 . 0 0 "[ . 1 . 2]" 1
205 1 26 ASP H 1 26 ASP QB 3.500 . 4.500 2.267 2.159 2.427 . 0 0 "[ . 1 . 2]" 1
206 1 23 ASN QB 1 26 ASP H 5.000 . 6.000 3.104 2.521 4.103 . 0 0 "[ . 1 . 2]" 1
207 1 25 ARG HA 1 26 ASP H 5.000 . 5.000 3.589 3.549 3.602 . 0 0 "[ . 1 . 2]" 1
208 1 25 ARG QG 1 26 ASP H 5.000 . 6.000 4.037 3.242 4.292 . 0 0 "[ . 1 . 2]" 1
209 1 25 ARG H 1 26 ASP H 3.500 . 3.500 2.800 2.327 3.007 . 0 0 "[ . 1 . 2]" 1
210 1 27 LYS H 1 27 LYS HA 2.700 . 2.700 2.352 2.348 2.367 . 0 0 "[ . 1 . 2]" 1
211 1 27 LYS H 1 27 LYS QB 3.500 . 4.500 2.997 2.702 3.284 . 0 0 "[ . 1 . 2]" 1
212 1 27 LYS H 1 27 LYS QG 3.500 . 4.500 3.298 2.422 3.897 . 0 0 "[ . 1 . 2]" 1
213 1 27 LYS H 1 27 LYS QD 5.000 . 6.000 4.617 3.180 5.169 . 0 0 "[ . 1 . 2]" 1
214 1 23 ASN QB 1 27 LYS H 5.000 . 6.000 3.774 2.776 4.786 . 0 0 "[ . 1 . 2]" 1
215 1 25 ARG HA 1 27 LYS H 5.000 . 5.000 4.463 4.215 4.634 . 0 0 "[ . 1 . 2]" 1
216 1 26 ASP HA 1 27 LYS H 3.500 . 3.500 3.337 2.988 3.512 0.012 19 0 "[ . 1 . 2]" 1
217 1 26 ASP QB 1 27 LYS H 5.000 . 6.000 3.312 2.792 3.768 . 0 0 "[ . 1 . 2]" 1
218 1 27 LYS HA 1 27 LYS QG 2.700 . 3.700 2.211 1.912 3.333 . 0 0 "[ . 1 . 2]" 1
219 1 27 LYS HA 1 27 LYS QD 3.500 . 4.500 3.724 3.127 4.003 . 0 0 "[ . 1 . 2]" 1
220 1 27 LYS HA 1 27 LYS QE 5.000 . 6.000 4.185 1.954 5.350 . 0 0 "[ . 1 . 2]" 1
221 1 11 PRO QG 1 27 LYS HA 5.000 . 6.000 3.675 2.583 4.698 . 0 0 "[ . 1 . 2]" 1
222 1 27 LYS HA 1 28 TRP H 3.500 . 3.500 2.906 2.810 3.183 . 0 0 "[ . 1 . 2]" 1
223 1 27 LYS H 1 28 TRP H 3.500 . 3.500 2.846 2.751 3.092 . 0 0 "[ . 1 . 2]" 1
224 1 28 TRP HA 1 28 TRP HD1 5.000 . 5.000 3.745 3.713 3.956 . 0 0 "[ . 1 . 2]" 1
225 1 6 GLY QA 1 28 TRP HD1 5.000 . 6.000 4.791 4.368 5.065 . 0 0 "[ . 1 . 2]" 1
226 1 26 ASP QB 1 28 TRP HD1 5.000 . 6.000 3.126 2.646 3.884 . 0 0 "[ . 1 . 2]" 1
227 1 28 TRP HD1 1 30 LYS HA 5.000 . 5.000 4.519 3.230 5.014 0.014 3 0 "[ . 1 . 2]" 1
228 1 28 TRP HD1 1 30 LYS QB 5.000 . 6.000 3.163 2.742 3.820 . 0 0 "[ . 1 . 2]" 1
229 1 28 TRP HD1 1 30 LYS QG 5.000 . 6.000 3.947 2.110 5.226 . 0 0 "[ . 1 . 2]" 1
230 1 23 ASN QB 1 28 TRP HE1 5.000 . 6.000 3.688 2.523 5.059 . 0 0 "[ . 1 . 2]" 1
231 1 26 ASP QB 1 28 TRP HE1 3.500 . 4.500 2.673 2.413 3.338 . 0 0 "[ . 1 . 2]" 1
232 1 28 TRP HE1 1 30 LYS QG 5.000 . 6.000 2.696 1.909 4.190 . 0 0 "[ . 1 . 2]" 1
233 1 28 TRP QB 1 28 TRP HE3 3.500 . 4.500 2.616 2.421 2.653 . 0 0 "[ . 1 . 2]" 1
234 1 6 GLY QA 1 28 TRP HE3 3.500 . 4.500 2.721 2.383 3.251 . 0 0 "[ . 1 . 2]" 1
235 1 8 SER HA 1 28 TRP HE3 5.000 . 5.000 4.996 4.835 5.043 0.043 14 0 "[ . 1 . 2]" 1
236 1 26 ASP QB 1 28 TRP HE3 5.000 . 6.000 3.805 3.061 4.502 . 0 0 "[ . 1 . 2]" 1
237 1 6 GLY QA 1 28 TRP HZ3 5.000 . 6.000 3.433 3.036 4.288 . 0 0 "[ . 1 . 2]" 1
238 1 8 SER HA 1 28 TRP HA 3.500 . 3.500 2.428 1.935 3.073 . 0 0 "[ . 1 . 2]" 1
239 1 8 SER QB 1 28 TRP HA 5.000 . 6.000 4.419 3.887 4.982 . 0 0 "[ . 1 . 2]" 1
240 1 29 CYS H 1 29 CYS QB 3.500 . 4.500 2.142 2.052 2.248 . 0 0 "[ . 1 . 2]" 1
241 1 5 PHE HA 1 29 CYS H 5.000 . 5.000 4.533 4.162 4.995 . 0 0 "[ . 1 . 2]" 1
242 1 7 LYS QB 1 29 CYS H 5.000 . 6.000 3.322 2.850 3.625 . 0 0 "[ . 1 . 2]" 1
243 1 28 TRP HA 1 29 CYS H 2.700 . 2.700 2.714 2.656 2.746 0.046 6 0 "[ . 1 . 2]" 1
244 1 28 TRP QB 1 29 CYS H 3.500 . 4.500 2.139 2.096 2.226 . 0 0 "[ . 1 . 2]" 1
245 1 16 CYS QB 1 29 CYS HA 5.000 . 6.000 3.943 3.438 4.491 . 0 0 "[ . 1 . 2]" 1
246 1 22 CYS HA 1 29 CYS HA 2.700 . 2.700 2.575 2.242 2.745 0.045 8 0 "[ . 1 . 2]" 1
247 1 7 LYS H 1 29 CYS H 3.500 . 3.500 2.269 2.023 2.663 . 0 0 "[ . 1 . 2]" 1
248 1 28 TRP HD1 1 29 CYS H 5.000 . 5.000 3.613 3.012 3.775 . 0 0 "[ . 1 . 2]" 1
249 1 30 LYS H 1 30 LYS QB 3.500 . 4.500 2.442 2.169 3.035 . 0 0 "[ . 1 . 2]" 1
250 1 30 LYS H 1 30 LYS QD 5.000 . 6.000 4.558 3.850 4.803 . 0 0 "[ . 1 . 2]" 1
251 1 20 TYR HA 1 30 LYS H 5.000 . 5.000 4.543 3.609 5.004 0.004 19 0 "[ . 1 . 2]" 1
252 1 20 TYR QB 1 30 LYS H 5.000 . 6.000 3.652 3.048 4.373 . 0 0 "[ . 1 . 2]" 1
253 1 29 CYS QB 1 30 LYS H 5.000 . 5.000 3.630 3.154 3.933 . 0 0 "[ . 1 . 2]" 1
254 1 22 CYS HA 1 30 LYS H 5.000 . 5.000 3.294 2.699 3.890 . 0 0 "[ . 1 . 2]" 1
255 1 30 LYS HA 1 30 LYS QG 3.500 . 4.500 2.196 1.951 3.364 . 0 0 "[ . 1 . 2]" 1
256 1 5 PHE HA 1 30 LYS HA 5.000 . 5.000 4.015 3.272 5.012 0.012 6 0 "[ . 1 . 2]" 1
257 1 30 LYS HA 1 31 VAL HA 5.000 . 5.000 4.440 4.416 4.495 . 0 0 "[ . 1 . 2]" 1
258 1 31 VAL H 1 31 VAL HB 2.700 . 2.700 2.396 2.286 2.505 . 0 0 "[ . 1 . 2]" 1
259 1 31 VAL H 1 31 VAL QG 3.500 . 5.900 2.133 1.992 2.610 . 0 0 "[ . 1 . 2]" 1
260 1 20 TYR HA 1 31 VAL H 5.000 . 5.000 4.608 4.109 4.978 . 0 0 "[ . 1 . 2]" 1
261 1 30 LYS HA 1 31 VAL H 3.500 . 3.500 2.361 2.213 2.601 . 0 0 "[ . 1 . 2]" 1
262 1 30 LYS QB 1 31 VAL H 3.500 . 4.500 3.281 2.628 3.867 . 0 0 "[ . 1 . 2]" 1
263 1 30 LYS QG 1 31 VAL H 5.000 . 6.000 2.711 1.822 4.216 . 0 0 "[ . 1 . 2]" 1
264 1 31 VAL H 1 32 LEU H 5.000 . 5.000 4.654 4.552 4.701 . 0 0 "[ . 1 . 2]" 1
265 1 5 PHE QD 1 31 VAL H 5.000 . 7.400 2.923 2.277 4.572 . 0 0 "[ . 1 . 2]" 1
266 1 5 PHE QE 1 31 VAL H 5.000 . 7.400 2.519 1.885 3.653 . 0 0 "[ . 1 . 2]" 1
267 1 32 LEU H 1 32 LEU QB 3.500 . 4.500 2.188 1.944 2.575 . 0 0 "[ . 1 . 2]" 1
268 1 32 LEU H 1 32 LEU HG 5.000 . 5.000 3.879 2.047 4.531 . 0 0 "[ . 1 . 2]" 1
269 1 20 TYR HA 1 32 LEU H 3.500 . 3.500 2.978 2.270 3.508 0.008 16 0 "[ . 1 . 2]" 1
270 1 31 VAL HA 1 32 LEU H 2.700 . 2.700 2.281 2.210 2.456 . 0 0 "[ . 1 . 2]" 1
271 1 31 VAL HB 1 32 LEU H 5.000 . 5.000 4.170 3.882 4.317 . 0 0 "[ . 1 . 2]" 1
272 1 31 VAL QG 1 32 LEU H 5.000 . 7.400 2.384 2.070 2.749 . 0 0 "[ . 1 . 2]" 1
273 1 32 LEU HA 1 32 LEU HG 3.500 . 3.500 2.584 1.948 3.532 0.032 3 0 "[ . 1 . 2]" 1
274 1 33 LEU H 1 33 LEU HG 3.500 . 3.500 2.770 2.010 3.506 0.006 19 0 "[ . 1 . 2]" 1
275 1 32 LEU HA 1 33 LEU H 3.500 . 3.500 2.720 2.215 3.579 0.079 15 0 "[ . 1 . 2]" 1
276 1 32 LEU QB 1 33 LEU H 5.000 . 6.000 3.096 2.222 4.037 . 0 0 "[ . 1 . 2]" 1
277 1 32 LEU HG 1 33 LEU H 5.000 . 5.000 4.080 2.465 4.899 . 0 0 "[ . 1 . 2]" 1
278 1 33 LEU HA 1 33 LEU HG 3.500 . 3.500 2.837 2.108 3.541 0.041 17 0 "[ . 1 . 2]" 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 19
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 5.419
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0246
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.011 0.011 19 0 "[ . 1 . 2]"
1 9 CYS 0.149 0.058 20 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.111 0.033 13 0 "[ . 1 . 2]"
1 20 TYR 0.111 0.033 13 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.149 0.058 20 0 "[ . 1 . 2]"
1 29 CYS 0.011 0.011 19 0 "[ . 1 . 2]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
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 2 CYS SG 1 17 CYS SG 2.020 . 2.040 2.020 2.019 2.022 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB 2.990 2.490 3.490 3.028 3.021 3.034 . 0 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG 2.990 2.490 3.490 3.027 3.022 3.031 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 22 CYS SG 2.020 . 2.040 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 22 CYS CB 2.990 2.490 3.490 3.027 3.022 3.035 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 22 CYS SG 2.990 2.490 3.490 3.027 3.019 3.046 . 0 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 29 CYS SG 2.020 . 2.040 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 29 CYS CB 2.990 2.490 3.490 3.025 3.015 3.037 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 29 CYS SG 2.990 2.490 3.490 3.024 3.018 3.033 . 0 0 "[ . 1 . 2]" 2
10 1 7 LYS O 1 29 CYS N 2.800 2.400 3.300 2.854 2.614 3.138 . 0 0 "[ . 1 . 2]" 2
11 1 7 LYS O 1 29 CYS H 1.800 . 2.300 2.115 1.815 2.311 0.011 19 0 "[ . 1 . 2]" 2
12 1 21 ALA N 1 30 LYS O 2.800 2.400 3.300 2.802 2.648 3.040 . 0 0 "[ . 1 . 2]" 2
13 1 21 ALA H 1 30 LYS O 1.800 . 2.300 1.920 1.716 2.204 . 0 0 "[ . 1 . 2]" 2
14 1 21 ALA O 1 30 LYS N 2.800 2.400 3.300 2.876 2.679 3.121 . 0 0 "[ . 1 . 2]" 2
15 1 21 ALA O 1 30 LYS H 1.800 . 2.300 1.957 1.720 2.246 . 0 0 "[ . 1 . 2]" 2
16 1 17 CYS O 1 20 TYR N 2.800 2.400 3.300 3.094 2.919 3.259 . 0 0 "[ . 1 . 2]" 2
17 1 17 CYS O 1 20 TYR H 1.800 . 2.300 2.220 2.012 2.333 0.033 13 0 "[ . 1 . 2]" 2
18 1 9 CYS N 1 27 LYS O 2.800 2.400 3.300 3.093 2.829 3.327 0.027 20 0 "[ . 1 . 2]" 2
19 1 9 CYS H 1 27 LYS O 1.800 . 2.300 2.150 1.930 2.358 0.058 20 0 "[ . 1 . 2]" 2
stop_
save_
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