NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381634 |
1j5m   |
4725 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j5m
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 195
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 2.861
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0402
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0795
_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 3 PRO 0.212 0.112 1 0 "[ ]"
1 4 CYS 0.058 0.058 1 0 "[ ]"
1 5 CYS 0.005 0.005 1 0 "[ ]"
1 6 LYS 0.008 0.008 1 0 "[ ]"
1 7 ASP 0.057 0.049 1 0 "[ ]"
1 8 LYS 0.000 0.000 . 0 "[ ]"
1 9 CYS 0.137 0.100 1 0 "[ ]"
1 10 GLU 0.225 0.096 1 0 "[ ]"
1 11 CYS 0.559 0.205 1 0 "[ ]"
1 12 ALA 0.542 0.205 1 0 "[ ]"
1 13 GLU 0.396 0.111 1 0 "[ ]"
1 14 GLY 0.157 0.111 1 0 "[ ]"
1 15 GLY 0.197 0.158 1 0 "[ ]"
1 16 CYS 0.173 0.124 1 0 "[ ]"
1 17 LYS 0.208 0.100 1 0 "[ ]"
1 18 THR 0.265 0.195 1 0 "[ ]"
1 19 GLY 0.070 0.070 1 0 "[ ]"
1 20 CYS 0.000 0.000 . 0 "[ ]"
1 21 LYS 0.079 0.073 1 0 "[ ]"
1 22 CYS 0.273 0.112 1 0 "[ ]"
1 23 THR 0.000 0.000 . 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
1 25 CYS 0.178 0.066 1 0 "[ ]"
1 26 ARG 0.195 0.066 1 0 "[ ]"
1 27 CYS 0.227 0.227 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 CYS HB3 1 17 LYS H 2.700 . 2.700 2.711 2.711 2.711 0.011 1 0 "[ ]" 1
2 1 8 LYS HB2 1 9 CYS H 2.700 . 2.700 1.930 1.930 1.930 . 0 0 "[ ]" 1
3 1 20 CYS H 1 20 CYS HB2 2.700 . 2.700 2.557 2.557 2.557 . 0 0 "[ ]" 1
4 1 15 GLY H 1 15 GLY HA2 2.700 . 2.700 2.717 2.717 2.717 0.017 1 0 "[ ]" 1
5 1 22 CYS H 1 22 CYS HB2 2.700 . 2.700 2.788 2.788 2.788 0.088 1 0 "[ ]" 1
6 1 27 CYS HB3 1 28 ALA H 2.700 . 2.700 2.289 2.289 2.289 . 0 0 "[ ]" 1
7 1 18 THR H 1 18 THR HA 2.700 . 2.700 2.895 2.895 2.895 0.195 1 0 "[ ]" 1
8 1 27 CYS HA 1 27 CYS HB3 2.700 . 2.700 2.927 2.927 2.927 0.227 1 0 "[ ]" 1
9 1 11 CYS H 1 11 CYS HB2 2.700 . 2.700 2.868 2.868 2.868 0.168 1 0 "[ ]" 1
10 1 5 CYS H 1 5 CYS HA 2.700 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1
11 1 9 CYS H 1 9 CYS HA 2.700 . 2.700 2.800 2.800 2.800 0.100 1 0 "[ ]" 1
12 1 23 THR HA 1 23 THR MG 3.200 . 3.200 1.908 1.908 1.908 . 0 0 "[ ]" 1
13 1 13 GLU H 1 14 GLY H 2.700 . 2.700 2.811 2.811 2.811 0.111 1 0 "[ ]" 1
14 1 18 THR HA 1 18 THR MG 3.200 . 3.200 2.277 2.277 2.277 . 0 0 "[ ]" 1
15 1 8 LYS QD 1 8 LYS HG3 2.700 . 2.700 2.538 2.538 2.538 . 0 0 "[ ]" 1
16 1 14 GLY H 1 14 GLY HA2 2.700 . 2.700 2.375 2.375 2.375 . 0 0 "[ ]" 1
17 1 20 CYS HA 1 21 LYS H 2.700 . 2.700 2.199 2.199 2.199 . 0 0 "[ ]" 1
18 1 16 CYS HA 1 17 LYS H 2.700 . 2.700 2.276 2.276 2.276 . 0 0 "[ ]" 1
19 1 18 THR HB 1 19 GLY H 2.700 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 1
20 1 22 CYS HA 1 23 THR H 2.700 . 2.700 2.206 2.206 2.206 . 0 0 "[ ]" 1
21 1 17 LYS QG 1 18 THR MG 3.200 . 3.200 1.857 1.857 1.857 . 0 0 "[ ]" 1
22 1 13 GLU H 1 13 GLU HB2 2.700 . 2.700 2.793 2.793 2.793 0.093 1 0 "[ ]" 1
23 1 10 GLU HA 1 10 GLU HB3 2.700 . 2.700 2.446 2.446 2.446 . 0 0 "[ ]" 1
24 1 5 CYS QB 1 22 CYS HB3 2.700 . 2.700 2.100 2.100 2.100 . 0 0 "[ ]" 1
25 1 16 CYS H 1 16 CYS HB2 2.700 . 2.700 2.667 2.667 2.667 . 0 0 "[ ]" 1
26 1 27 CYS H 1 27 CYS HB2 2.700 . 2.700 2.149 2.149 2.149 . 0 0 "[ ]" 1
27 1 4 CYS HB3 1 5 CYS H 3.600 . 3.600 3.263 3.263 3.263 . 0 0 "[ ]" 1
28 1 10 GLU H 1 11 CYS H 3.600 . 3.600 2.729 2.729 2.729 . 0 0 "[ ]" 1
29 1 6 LYS H 1 7 ASP H 3.600 . 3.600 2.378 2.378 2.378 . 0 0 "[ ]" 1
30 1 12 ALA H 1 13 GLU H 3.600 . 3.600 2.080 2.080 2.080 . 0 0 "[ ]" 1
31 1 13 GLU H 1 13 GLU QG 4.300 . 4.300 3.941 3.941 3.941 . 0 0 "[ ]" 1
32 1 8 LYS H 1 8 LYS HG3 3.600 . 3.600 3.594 3.594 3.594 . 0 0 "[ ]" 1
33 1 13 GLU HB3 1 15 GLY H 3.600 . 3.600 3.191 3.191 3.191 . 0 0 "[ ]" 1
34 1 13 GLU HA 1 14 GLY H 3.600 . 3.600 2.936 2.936 2.936 . 0 0 "[ ]" 1
35 1 4 CYS HB2 1 5 CYS H 3.600 . 3.600 1.869 1.869 1.869 . 0 0 "[ ]" 1
36 1 3 PRO HD2 1 4 CYS H 3.600 . 3.600 3.300 3.300 3.300 . 0 0 "[ ]" 1
37 1 27 CYS HB2 1 28 ALA H 3.600 . 3.600 3.253 3.253 3.253 . 0 0 "[ ]" 1
38 1 11 CYS H 1 12 ALA H 3.600 . 3.600 2.821 2.821 2.821 . 0 0 "[ ]" 1
39 1 13 GLU H 1 13 GLU HB3 3.600 . 3.600 2.440 2.440 2.440 . 0 0 "[ ]" 1
40 1 18 THR MG 1 19 GLY H 4.100 . 4.100 3.500 3.500 3.500 . 0 0 "[ ]" 1
41 1 3 PRO HD2 1 17 LYS HB3 3.600 . 3.600 3.700 3.700 3.700 0.100 1 0 "[ ]" 1
42 1 21 LYS HA 1 21 LYS QG 3.600 . 3.600 3.243 3.243 3.243 . 0 0 "[ ]" 1
43 1 7 ASP H 1 7 ASP HB3 3.600 . 3.600 3.649 3.649 3.649 0.049 1 0 "[ ]" 1
44 1 5 CYS H 1 6 LYS H 3.600 . 3.600 2.952 2.952 2.952 . 0 0 "[ ]" 1
45 1 12 ALA MB 1 13 GLU H 4.100 . 4.100 2.435 2.435 2.435 . 0 0 "[ ]" 1
46 1 11 CYS HA 1 12 ALA H 3.600 . 3.600 3.117 3.117 3.117 . 0 0 "[ ]" 1
47 1 14 GLY HA2 1 15 GLY H 3.600 . 3.600 3.181 3.181 3.181 . 0 0 "[ ]" 1
48 1 26 ARG H 1 26 ARG HB2 3.600 . 3.600 3.617 3.617 3.617 0.017 1 0 "[ ]" 1
49 1 25 CYS HB3 1 26 ARG H 3.600 . 3.600 3.666 3.666 3.666 0.066 1 0 "[ ]" 1
50 1 25 CYS HB2 1 26 ARG HG3 3.600 . 3.600 3.634 3.634 3.634 0.034 1 0 "[ ]" 1
51 1 27 CYS H 1 28 ALA H 3.600 . 3.600 2.658 2.658 2.658 . 0 0 "[ ]" 1
52 1 12 ALA H 1 15 GLY HA3 3.600 . 3.600 3.758 3.758 3.758 0.158 1 0 "[ ]" 1
53 1 23 THR H 1 24 SER H 3.600 . 3.600 3.107 3.107 3.107 . 0 0 "[ ]" 1
54 1 11 CYS HB3 1 12 ALA H 3.600 . 3.600 3.805 3.805 3.805 0.205 1 0 "[ ]" 1
55 1 11 CYS H 1 11 CYS HB3 3.600 . 3.600 3.705 3.705 3.705 0.105 1 0 "[ ]" 1
56 1 27 CYS H 1 27 CYS HB3 3.600 . 3.600 2.928 2.928 2.928 . 0 0 "[ ]" 1
57 1 6 LYS H 1 6 LYS HB2 3.600 . 3.600 3.597 3.597 3.597 . 0 0 "[ ]" 1
58 1 17 LYS HB3 1 18 THR H 3.600 . 3.600 2.172 2.172 2.172 . 0 0 "[ ]" 1
59 1 14 GLY H 1 15 GLY H 3.600 . 3.600 2.376 2.376 2.376 . 0 0 "[ ]" 1
60 1 21 LYS H 1 22 CYS H 3.600 . 3.600 2.230 2.230 2.230 . 0 0 "[ ]" 1
61 1 10 GLU HA 1 10 GLU HG3 3.600 . 3.600 3.696 3.696 3.696 0.096 1 0 "[ ]" 1
62 1 19 GLY H 1 20 CYS H 3.600 . 3.600 2.961 2.961 2.961 . 0 0 "[ ]" 1
63 1 22 CYS H 1 22 CYS HB3 3.600 . 3.600 2.322 2.322 2.322 . 0 0 "[ ]" 1
64 1 10 GLU H 1 10 GLU HG2 3.600 . 3.600 3.152 3.152 3.152 . 0 0 "[ ]" 1
65 1 24 SER H 1 24 SER HB2 3.600 . 3.600 2.653 2.653 2.653 . 0 0 "[ ]" 1
66 1 23 THR H 1 23 THR MG 4.100 . 4.100 3.329 3.329 3.329 . 0 0 "[ ]" 1
67 1 5 CYS HA 1 6 LYS H 3.600 . 3.600 2.987 2.987 2.987 . 0 0 "[ ]" 1
68 1 24 SER H 1 25 CYS H 3.600 . 3.600 1.967 1.967 1.967 . 0 0 "[ ]" 1
69 1 15 GLY H 1 16 CYS H 3.600 . 3.600 3.014 3.014 3.014 . 0 0 "[ ]" 1
70 1 20 CYS H 1 20 CYS HB3 3.600 . 3.600 2.727 2.727 2.727 . 0 0 "[ ]" 1
71 1 9 CYS H 1 9 CYS HB2 3.600 . 3.600 3.636 3.636 3.636 0.036 1 0 "[ ]" 1
72 1 9 CYS H 1 9 CYS HB3 3.600 . 3.600 3.192 3.192 3.192 . 0 0 "[ ]" 1
73 1 4 CYS HA 1 5 CYS H 3.600 . 3.600 2.656 2.656 2.656 . 0 0 "[ ]" 1
74 1 6 LYS H 1 6 LYS QG 3.600 . 3.600 1.855 1.855 1.855 . 0 0 "[ ]" 1
75 1 21 LYS H 1 21 LYS QG 4.300 . 4.300 1.794 1.794 1.794 0.006 1 0 "[ ]" 1
76 1 17 LYS H 1 17 LYS HB2 3.600 . 3.600 3.276 3.276 3.276 . 0 0 "[ ]" 1
77 1 6 LYS H 1 6 LYS HB3 3.600 . 3.600 2.929 2.929 2.929 . 0 0 "[ ]" 1
78 1 7 ASP H 1 8 LYS H 3.600 . 3.600 1.869 1.869 1.869 . 0 0 "[ ]" 1
79 1 16 CYS H 1 16 CYS HB3 3.600 . 3.600 3.724 3.724 3.724 0.124 1 0 "[ ]" 1
80 1 16 CYS HB2 1 17 LYS H 3.600 . 3.600 3.639 3.639 3.639 0.039 1 0 "[ ]" 1
81 1 14 GLY HA3 1 15 GLY H 4.500 . 4.500 3.340 3.340 3.340 . 0 0 "[ ]" 1
82 1 24 SER HB3 1 25 CYS H 4.500 . 4.500 4.061 4.061 4.061 . 0 0 "[ ]" 1
83 1 22 CYS HB2 1 24 SER H 4.500 . 4.500 4.406 4.406 4.406 . 0 0 "[ ]" 1
84 1 5 CYS QB 1 22 CYS H 4.500 . 4.500 3.177 3.177 3.177 . 0 0 "[ ]" 1
85 1 10 GLU H 1 11 CYS HB3 4.500 . 4.500 4.540 4.540 4.540 0.040 1 0 "[ ]" 1
86 1 22 CYS HB3 1 23 THR H 4.500 . 4.500 4.490 4.490 4.490 . 0 0 "[ ]" 1
87 1 21 LYS H 1 22 CYS HB2 4.500 . 4.500 4.416 4.416 4.416 . 0 0 "[ ]" 1
88 1 17 LYS HB3 1 20 CYS H 4.500 . 4.500 4.142 4.142 4.142 . 0 0 "[ ]" 1
89 1 22 CYS HB3 1 24 SER H 4.500 . 4.500 3.816 3.816 3.816 . 0 0 "[ ]" 1
90 1 22 CYS HB2 1 23 THR H 4.500 . 4.500 4.368 4.368 4.368 . 0 0 "[ ]" 1
91 1 19 GLY HA3 1 20 CYS H 4.500 . 4.500 3.065 3.065 3.065 . 0 0 "[ ]" 1
92 1 21 LYS H 1 22 CYS HA 4.500 . 4.500 4.573 4.573 4.573 0.073 1 0 "[ ]" 1
93 1 15 GLY HA2 1 16 CYS H 4.500 . 4.500 3.521 3.521 3.521 . 0 0 "[ ]" 1
94 1 21 LYS QG 1 22 CYS H 4.500 . 4.500 2.963 2.963 2.963 . 0 0 "[ ]" 1
95 1 13 GLU QG 1 15 GLY H 4.500 . 4.500 4.039 4.039 4.039 . 0 0 "[ ]" 1
96 1 3 PRO HD3 1 4 CYS H 4.500 . 4.500 4.220 4.220 4.220 . 0 0 "[ ]" 1
97 1 5 CYS HA 1 8 LYS H 4.500 . 4.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
98 1 17 LYS H 1 20 CYS HB3 4.500 . 4.500 3.929 3.929 3.929 . 0 0 "[ ]" 1
99 1 17 LYS HB2 1 18 THR H 4.500 . 4.500 3.672 3.672 3.672 . 0 0 "[ ]" 1
100 1 13 GLU HB2 1 14 GLY H 4.500 . 4.500 4.546 4.546 4.546 0.046 1 0 "[ ]" 1
101 1 8 LYS H 1 8 LYS HG2 4.500 . 4.500 1.921 1.921 1.921 . 0 0 "[ ]" 1
102 1 22 CYS HA 1 24 SER H 4.500 . 4.500 3.749 3.749 3.749 . 0 0 "[ ]" 1
103 1 24 SER HB2 1 25 CYS H 4.500 . 4.500 2.980 2.980 2.980 . 0 0 "[ ]" 1
104 1 11 CYS HB2 1 12 ALA H 4.500 . 4.500 4.271 4.271 4.271 . 0 0 "[ ]" 1
105 1 6 LYS H 1 8 LYS H 4.500 . 4.500 3.759 3.759 3.759 . 0 0 "[ ]" 1
106 1 10 GLU HA 1 13 GLU H 4.500 . 4.500 4.584 4.584 4.584 0.084 1 0 "[ ]" 1
107 1 17 LYS H 1 17 LYS QD 4.500 . 4.500 3.955 3.955 3.955 . 0 0 "[ ]" 1
108 1 7 ASP HB2 1 8 LYS H 4.500 . 4.500 2.923 2.923 2.923 . 0 0 "[ ]" 1
109 1 7 ASP HB3 1 8 LYS H 4.500 . 4.500 3.419 3.419 3.419 . 0 0 "[ ]" 1
110 1 11 CYS HA 1 15 GLY H 4.500 . 4.500 4.042 4.042 4.042 . 0 0 "[ ]" 1
111 1 19 GLY HA2 1 20 CYS H 4.500 . 4.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
112 1 7 ASP HA 1 8 LYS H 4.500 . 4.500 3.548 3.548 3.548 . 0 0 "[ ]" 1
113 1 5 CYS H 1 10 GLU HG3 4.500 . 4.500 3.508 3.508 3.508 . 0 0 "[ ]" 1
114 1 25 CYS HB2 1 26 ARG H 4.500 . 4.500 2.631 2.631 2.631 . 0 0 "[ ]" 1
115 1 14 GLY HA2 1 16 CYS H 4.500 . 4.500 3.213 3.213 3.213 . 0 0 "[ ]" 1
116 1 8 LYS HB3 1 9 CYS H 4.500 . 4.500 3.347 3.347 3.347 . 0 0 "[ ]" 1
117 1 21 LYS HA 1 22 CYS H 4.500 . 4.500 3.235 3.235 3.235 . 0 0 "[ ]" 1
118 1 12 ALA HA 1 12 ALA MB 5.000 2.300 5.000 2.121 2.121 2.121 0.179 1 0 "[ ]" 1
119 1 10 GLU H 1 10 GLU HG3 4.500 . 4.500 3.606 3.606 3.606 . 0 0 "[ ]" 1
120 1 14 GLY H 1 16 CYS H 4.500 . 4.500 4.156 4.156 4.156 . 0 0 "[ ]" 1
121 1 13 GLU HB2 1 15 GLY H 4.500 . 4.500 4.522 4.522 4.522 0.022 1 0 "[ ]" 1
122 1 12 ALA HA 1 13 GLU H 4.500 . 4.500 3.555 3.555 3.555 . 0 0 "[ ]" 1
123 1 20 CYS HA 1 22 CYS H 4.500 . 4.500 3.292 3.292 3.292 . 0 0 "[ ]" 1
124 1 3 PRO HA 1 4 CYS H 4.500 . 4.500 3.068 3.068 3.068 . 0 0 "[ ]" 1
125 1 25 CYS HB2 1 26 ARG HG2 4.500 . 4.500 4.523 4.523 4.523 0.023 1 0 "[ ]" 1
126 1 24 SER HA 1 25 CYS H 4.500 . 4.500 3.491 3.491 3.491 . 0 0 "[ ]" 1
127 1 21 LYS H 1 21 LYS QD 4.500 . 4.500 3.888 3.888 3.888 . 0 0 "[ ]" 1
128 1 5 CYS H 1 10 GLU HG2 4.500 . 4.500 4.505 4.505 4.505 0.005 1 0 "[ ]" 1
129 1 16 CYS HB3 1 18 THR H 4.500 . 4.500 4.495 4.495 4.495 . 0 0 "[ ]" 1
130 1 5 CYS QB 1 22 CYS HA 4.500 . 4.500 3.721 3.721 3.721 . 0 0 "[ ]" 1
131 1 25 CYS HA 1 26 ARG HB3 4.500 . 4.500 4.555 4.555 4.555 0.055 1 0 "[ ]" 1
132 1 18 THR MG 1 20 CYS H 6.300 . 6.300 4.912 4.912 4.912 . 0 0 "[ ]" 1
133 1 23 THR MG 1 24 SER H 6.300 . 6.300 4.376 4.376 4.376 . 0 0 "[ ]" 1
134 1 5 CYS H 1 6 LYS QG 5.800 . 5.800 4.012 4.012 4.012 . 0 0 "[ ]" 1
135 1 5 CYS H 1 6 LYS HB3 5.800 . 5.800 5.522 5.522 5.522 . 0 0 "[ ]" 1
136 1 5 CYS H 1 6 LYS HA 5.800 . 5.800 5.480 5.480 5.480 . 0 0 "[ ]" 1
137 1 5 CYS H 1 16 CYS HA 5.800 . 5.800 5.511 5.511 5.511 . 0 0 "[ ]" 1
138 1 21 LYS QD 1 22 CYS H 5.800 . 5.800 5.024 5.024 5.024 . 0 0 "[ ]" 1
139 1 21 LYS HB3 1 22 CYS H 5.800 . 5.800 4.550 4.550 4.550 . 0 0 "[ ]" 1
140 1 3 PRO HD2 1 22 CYS H 5.800 . 5.800 5.912 5.912 5.912 0.112 1 0 "[ ]" 1
141 1 23 THR H 1 24 SER HB2 5.800 . 5.800 5.068 5.068 5.068 . 0 0 "[ ]" 1
142 1 12 ALA H 1 13 GLU HB3 5.800 . 5.800 4.310 4.310 4.310 . 0 0 "[ ]" 1
143 1 10 GLU HG3 1 12 ALA H 5.800 . 5.800 5.384 5.384 5.384 . 0 0 "[ ]" 1
144 1 8 LYS HG2 1 9 CYS H 5.800 . 5.800 2.204 2.204 2.204 . 0 0 "[ ]" 1
145 1 8 LYS HG3 1 9 CYS H 5.800 . 5.800 2.320 2.320 2.320 . 0 0 "[ ]" 1
146 1 10 GLU H 1 11 CYS HB2 5.800 . 5.800 3.386 3.386 3.386 . 0 0 "[ ]" 1
147 1 5 CYS QB 1 10 GLU H 5.800 . 5.800 4.170 4.170 4.170 . 0 0 "[ ]" 1
148 1 6 LYS H 1 7 ASP HB3 5.800 . 5.800 5.808 5.808 5.808 0.008 1 0 "[ ]" 1
149 1 4 CYS HB3 1 6 LYS H 5.800 . 5.800 5.228 5.228 5.228 . 0 0 "[ ]" 1
150 1 5 CYS QB 1 6 LYS H 5.800 . 5.800 3.773 3.773 3.773 . 0 0 "[ ]" 1
151 1 26 ARG QD 1 27 CYS H 5.800 . 5.800 5.046 5.046 5.046 . 0 0 "[ ]" 1
152 1 26 ARG HB3 1 27 CYS H 5.800 . 5.800 4.621 4.621 4.621 . 0 0 "[ ]" 1
153 1 26 ARG HG3 1 27 CYS H 5.800 . 5.800 3.979 3.979 3.979 . 0 0 "[ ]" 1
154 1 11 CYS H 1 25 CYS HB2 5.800 . 5.800 5.226 5.226 5.226 . 0 0 "[ ]" 1
155 1 11 CYS H 1 25 CYS HB3 5.800 . 5.800 4.831 4.831 4.831 . 0 0 "[ ]" 1
156 1 11 CYS H 1 12 ALA MB 6.300 . 6.300 4.601 4.601 4.601 . 0 0 "[ ]" 1
157 1 12 ALA MB 1 14 GLY H 6.300 . 6.300 4.175 4.175 4.175 . 0 0 "[ ]" 1
158 1 13 GLU HB3 1 14 GLY H 5.800 . 5.800 4.029 4.029 4.029 . 0 0 "[ ]" 1
159 1 13 GLU QG 1 14 GLY H 5.800 . 5.800 4.188 4.188 4.188 . 0 0 "[ ]" 1
160 1 14 GLY H 1 15 GLY HA2 5.800 . 5.800 5.013 5.013 5.013 . 0 0 "[ ]" 1
161 1 8 LYS H 1 8 LYS QD 5.800 . 5.800 2.561 2.561 2.561 . 0 0 "[ ]" 1
162 1 8 LYS H 1 9 CYS HB2 5.800 . 5.800 5.195 5.195 5.195 . 0 0 "[ ]" 1
163 1 5 CYS QB 1 8 LYS H 5.800 . 5.800 4.564 4.564 4.564 . 0 0 "[ ]" 1
164 1 11 CYS HB3 1 13 GLU H 5.800 . 5.800 5.841 5.841 5.841 0.041 1 0 "[ ]" 1
165 1 6 LYS HA 1 8 LYS H 5.800 . 5.800 5.019 5.019 5.019 . 0 0 "[ ]" 1
166 1 4 CYS H 1 6 LYS QG 5.800 . 5.800 4.020 4.020 4.020 . 0 0 "[ ]" 1
167 1 4 CYS H 1 6 LYS HB3 5.800 . 5.800 4.096 4.096 4.096 . 0 0 "[ ]" 1
168 1 4 CYS H 1 20 CYS HA 5.800 . 5.800 3.625 3.625 3.625 . 0 0 "[ ]" 1
169 1 23 THR MG 1 25 CYS H 6.300 . 6.300 5.248 5.248 5.248 . 0 0 "[ ]" 1
170 1 22 CYS HB3 1 25 CYS H 5.800 . 5.800 4.214 4.214 4.214 . 0 0 "[ ]" 1
171 1 22 CYS HA 1 25 CYS H 5.800 . 5.800 5.311 5.311 5.311 . 0 0 "[ ]" 1
172 1 17 LYS HB2 1 20 CYS H 5.800 . 5.800 5.791 5.791 5.791 . 0 0 "[ ]" 1
173 1 3 PRO HD2 1 20 CYS H 5.800 . 5.800 2.143 2.143 2.143 . 0 0 "[ ]" 1
174 1 20 CYS H 1 21 LYS H 5.800 . 5.800 4.429 4.429 4.429 . 0 0 "[ ]" 1
175 1 23 THR H 1 25 CYS H 5.800 . 5.800 4.961 4.961 4.961 . 0 0 "[ ]" 1
176 1 25 CYS H 1 26 ARG H 5.800 . 5.800 4.584 4.584 4.584 . 0 0 "[ ]" 1
177 1 4 CYS H 1 6 LYS H 5.800 . 5.800 4.204 4.204 4.204 . 0 0 "[ ]" 1
178 1 4 CYS H 1 17 LYS H 5.800 . 5.800 5.858 5.858 5.858 0.058 1 0 "[ ]" 1
179 1 4 CYS H 1 21 LYS H 5.800 . 5.800 4.707 4.707 4.707 . 0 0 "[ ]" 1
180 1 4 CYS H 1 5 CYS H 5.800 . 5.800 4.344 4.344 4.344 . 0 0 "[ ]" 1
181 1 5 CYS H 1 8 LYS H 5.800 . 5.800 4.608 4.608 4.608 . 0 0 "[ ]" 1
182 1 13 GLU H 1 15 GLY H 5.800 . 5.800 2.674 2.674 2.674 . 0 0 "[ ]" 1
183 1 12 ALA H 1 14 GLY H 5.800 . 5.800 3.381 3.381 3.381 . 0 0 "[ ]" 1
184 1 18 THR H 1 19 GLY H 5.800 . 5.800 2.704 2.704 2.704 . 0 0 "[ ]" 1
185 1 16 CYS H 1 17 LYS H 5.800 . 5.800 4.552 4.552 4.552 . 0 0 "[ ]" 1
186 1 5 CYS H 1 10 GLU H 5.800 . 5.800 4.464 4.464 4.464 . 0 0 "[ ]" 1
187 1 22 CYS H 1 23 THR H 5.800 . 5.800 4.413 4.413 4.413 . 0 0 "[ ]" 1
188 1 5 CYS QB 1 21 LYS H 5.800 . 5.800 4.200 4.200 4.200 . 0 0 "[ ]" 1
189 1 11 CYS HA 1 14 GLY H 5.800 . 5.800 4.299 4.299 4.299 . 0 0 "[ ]" 1
190 1 22 CYS HB2 1 25 CYS H 5.800 . 5.800 5.301 5.301 5.301 . 0 0 "[ ]" 1
191 1 8 LYS HG2 1 10 GLU HG3 5.800 . 5.800 4.778 4.778 4.778 . 0 0 "[ ]" 1
192 1 10 GLU HG3 1 15 GLY HA2 5.800 . 5.800 4.100 4.100 4.100 . 0 0 "[ ]" 1
193 1 18 THR MG 1 19 GLY HA2 6.300 . 6.300 5.296 5.296 5.296 . 0 0 "[ ]" 1
194 1 20 CYS H 1 22 CYS H 5.800 . 5.800 5.591 5.591 5.591 . 0 0 "[ ]" 1
195 1 6 LYS HA 1 7 ASP HB2 5.800 . 5.800 5.419 5.419 5.419 . 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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 CYS 0.000 0.000 . 0 "[ ]"
1 10 GLU 0.000 0.000 . 0 "[ ]"
1 20 CYS 0.000 0.000 . 0 "[ ]"
1 22 CYS 0.000 0.000 . 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 CYS SG 1 10 GLU H 2.700 . 3.000 2.682 2.682 2.682 . 0 0 "[ ]" 2
2 1 5 CYS SG 1 10 GLU N 3.600 . 3.900 3.513 3.513 3.513 . 0 0 "[ ]" 2
3 1 22 CYS SG 1 24 SER H 2.700 . 3.000 2.509 2.509 2.509 . 0 0 "[ ]" 2
4 1 22 CYS SG 1 24 SER N 3.600 . 3.900 3.315 3.315 3.315 . 0 0 "[ ]" 2
5 1 20 CYS SG 1 22 CYS H 2.700 . 3.000 2.757 2.757 2.757 . 0 0 "[ ]" 2
6 1 20 CYS SG 1 22 CYS N 3.600 . 3.900 3.556 3.556 3.556 . 0 0 "[ ]" 2
stop_
save_
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