NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389148 |
1nil   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nil
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 156
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.993
_Distance_constraint_stats_list.Viol_max 0.514
_Distance_constraint_stats_list.Viol_rms 0.0460
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.1985
_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 LYS 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 THR 0.000 0.000 . 0 "[ ]"
1 5 SER 0.000 0.000 . 0 "[ ]"
1 6 ASP 0.000 0.000 . 0 "[ ]"
1 7 GLN 0.514 0.514 1 1 [+]
1 8 ASP 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 10 GLN 0.000 0.000 . 0 "[ ]"
1 11 PHE 0.000 0.000 . 0 "[ ]"
1 12 ILE 0.479 0.215 1 0 "[ ]"
1 13 PRO 0.398 0.215 1 0 "[ ]"
1 14 LYS 0.000 0.000 . 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 LYS 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 11 PHE HB3 1 11 PHE QD 2.700 . 4.700 2.055 2.055 2.055 . 0 0 "[ ]" 1
2 1 12 ILE H 1 13 PRO HD3 5.000 2.300 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
3 1 12 ILE H 1 13 PRO HD2 5.000 2.300 5.000 4.889 4.889 4.889 . 0 0 "[ ]" 1
4 1 11 PHE H 1 11 PHE HB2 2.700 . 3.600 3.078 3.078 3.078 . 0 0 "[ ]" 1
5 1 11 PHE H 1 11 PHE HB3 2.700 . 3.000 2.548 2.548 2.548 . 0 0 "[ ]" 1
6 1 9 GLU QG 1 11 PHE H 5.000 2.300 6.000 5.367 5.367 5.367 . 0 0 "[ ]" 1
7 1 9 GLU HB3 1 11 PHE H 3.300 . 5.500 5.232 5.232 5.232 . 0 0 "[ ]" 1
8 1 12 ILE H 1 12 ILE HB 2.700 . 3.800 3.881 3.881 3.881 0.081 1 0 "[ ]" 1
9 1 12 ILE H 1 12 ILE HG12 2.700 . 4.000 3.084 3.084 3.084 . 0 0 "[ ]" 1
10 1 12 ILE H 1 12 ILE HG13 3.300 . 4.000 3.009 3.009 3.009 . 0 0 "[ ]" 1
11 1 12 ILE H 1 12 ILE MD 3.300 . 4.800 3.707 3.707 3.707 . 0 0 "[ ]" 1
12 1 14 LYS HA 1 16 CYS H 5.000 2.300 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1
13 1 9 GLU HA 1 11 PHE H 3.300 . 4.500 4.067 4.067 4.067 . 0 0 "[ ]" 1
14 1 15 GLY HA3 1 16 CYS H 2.700 . 3.300 3.232 3.232 3.232 . 0 0 "[ ]" 1
15 1 15 GLY HA2 1 16 CYS H 2.700 . 3.300 3.204 3.204 3.204 . 0 0 "[ ]" 1
16 1 16 CYS H 1 16 CYS HB2 2.700 . 2.800 2.565 2.565 2.565 . 0 0 "[ ]" 1
17 1 16 CYS H 1 16 CYS HB3 2.700 . 2.800 2.399 2.399 2.399 . 0 0 "[ ]" 1
18 1 13 PRO HG2 1 16 CYS H 5.000 2.300 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1
19 1 13 PRO HB3 1 16 CYS H 5.000 2.300 6.000 5.850 5.850 5.850 . 0 0 "[ ]" 1
20 1 12 ILE HB 1 16 CYS H 5.000 2.300 5.000 4.735 4.735 4.735 . 0 0 "[ ]" 1
21 1 12 ILE MD 1 16 CYS H 5.000 2.300 6.500 3.685 3.685 3.685 . 0 0 "[ ]" 1
22 1 17 SER HA 1 18 LYS H 2.700 . 2.700 1.866 1.866 1.866 . 0 0 "[ ]" 1
23 1 17 SER QB 1 18 LYS H 3.300 . 4.300 3.120 3.120 3.120 . 0 0 "[ ]" 1
24 1 18 LYS H 1 18 LYS QG 3.300 . 4.800 3.115 3.115 3.115 . 0 0 "[ ]" 1
25 1 3 CYS HA 1 4 THR H 3.300 . 3.300 3.126 3.126 3.126 . 0 0 "[ ]" 1
26 1 4 THR H 1 4 THR HB 3.300 . 4.000 3.300 3.300 3.300 . 0 0 "[ ]" 1
27 1 3 CYS HB2 1 4 THR H 3.300 . 3.300 2.202 2.202 2.202 . 0 0 "[ ]" 1
28 1 3 CYS HB3 1 4 THR H 3.300 . 3.300 2.872 2.872 2.872 . 0 0 "[ ]" 1
29 1 4 THR H 1 4 THR MG 3.300 . 4.800 2.221 2.221 2.221 . 0 0 "[ ]" 1
30 1 6 ASP HA 1 7 GLN H 5.000 . 5.000 3.231 3.231 3.231 . 0 0 "[ ]" 1
31 1 7 GLN H 1 7 GLN HA 2.700 2.700 3.300 2.186 2.186 2.186 0.514 1 1 [+] 1
32 1 6 ASP QB 1 7 GLN H 2.700 . 3.700 2.342 2.342 2.342 . 0 0 "[ ]" 1
33 1 7 GLN H 1 7 GLN QG 2.700 . 4.500 3.132 3.132 3.132 . 0 0 "[ ]" 1
34 1 7 GLN H 1 7 GLN HB3 2.700 . 3.300 2.371 2.371 2.371 . 0 0 "[ ]" 1
35 1 7 GLN H 1 7 GLN HB2 2.700 . 3.500 2.485 2.485 2.485 . 0 0 "[ ]" 1
36 1 8 ASP H 1 8 ASP HA 2.700 2.700 3.300 2.791 2.791 2.791 . 0 0 "[ ]" 1
37 1 7 GLN HA 1 8 ASP H 2.700 . 2.700 2.180 2.180 2.180 . 0 0 "[ ]" 1
38 1 8 ASP H 1 8 ASP HB2 2.700 . 2.700 2.402 2.402 2.402 . 0 0 "[ ]" 1
39 1 8 ASP H 1 8 ASP HB3 2.700 . 3.900 3.515 3.515 3.515 . 0 0 "[ ]" 1
40 1 9 GLU H 1 9 GLU HA 2.700 2.700 3.300 2.928 2.928 2.928 . 0 0 "[ ]" 1
41 1 8 ASP HA 1 9 GLU H 2.700 . 2.700 2.215 2.215 2.215 . 0 0 "[ ]" 1
42 1 9 GLU H 1 9 GLU QG 2.700 . 4.500 2.662 2.662 2.662 . 0 0 "[ ]" 1
43 1 9 GLU H 1 9 GLU HB3 3.300 . 4.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
44 1 9 GLU H 1 9 GLU HB2 2.700 . 2.700 2.462 2.462 2.462 . 0 0 "[ ]" 1
45 1 2 LYS H 1 2 LYS QD 2.700 . 5.000 3.308 3.308 3.308 . 0 0 "[ ]" 1
46 1 2 LYS H 1 2 LYS QG 3.300 . 4.300 2.041 2.041 2.041 . 0 0 "[ ]" 1
47 1 16 CYS HA 1 17 SER H 3.300 . 3.300 3.100 3.100 3.100 . 0 0 "[ ]" 1
48 1 16 CYS HB2 1 17 SER H 3.300 . 4.000 3.227 3.227 3.227 . 0 0 "[ ]" 1
49 1 16 CYS HB3 1 17 SER H 3.300 . 3.300 2.050 2.050 2.050 . 0 0 "[ ]" 1
50 1 6 ASP H 1 6 ASP HA 2.700 . 3.300 2.740 2.740 2.740 . 0 0 "[ ]" 1
51 1 6 ASP H 1 6 ASP QB 2.700 . 4.300 2.507 2.507 2.507 . 0 0 "[ ]" 1
52 1 4 THR HA 1 5 SER H 2.700 . 2.700 1.878 1.878 1.878 . 0 0 "[ ]" 1
53 1 4 THR MG 1 5 SER H 3.300 . 4.800 3.542 3.542 3.542 . 0 0 "[ ]" 1
54 1 9 GLU HA 1 10 GLN H 2.700 . 4.000 3.518 3.518 3.518 . 0 0 "[ ]" 1
55 1 10 GLN H 1 10 GLN QG 2.700 . 4.300 2.602 2.602 2.602 . 0 0 "[ ]" 1
56 1 10 GLN H 1 10 GLN QB 2.700 . 4.300 2.498 2.498 2.498 . 0 0 "[ ]" 1
57 1 11 PHE H 1 11 PHE HA 2.700 2.700 3.300 3.001 3.001 3.001 . 0 0 "[ ]" 1
58 1 11 PHE HA 1 12 ILE H 2.700 . 2.700 2.067 2.067 2.067 . 0 0 "[ ]" 1
59 1 10 GLN HA 1 11 PHE H 2.700 2.300 3.600 3.346 3.346 3.346 . 0 0 "[ ]" 1
60 1 13 PRO HA 1 14 LYS H 2.700 . 2.700 2.387 2.387 2.387 . 0 0 "[ ]" 1
61 1 14 LYS H 1 14 LYS HA 2.700 . 3.300 2.929 2.929 2.929 . 0 0 "[ ]" 1
62 1 13 PRO HB2 1 14 LYS H 2.700 . 2.700 2.492 2.492 2.492 . 0 0 "[ ]" 1
63 1 14 LYS H 1 14 LYS QG 3.300 . 5.000 3.348 3.348 3.348 . 0 0 "[ ]" 1
64 1 14 LYS HA 1 15 GLY H 2.700 . 2.700 2.009 2.009 2.009 . 0 0 "[ ]" 1
65 1 15 GLY H 1 15 GLY HA3 2.700 . 3.300 2.965 2.965 2.965 . 0 0 "[ ]" 1
66 1 15 GLY H 1 15 GLY HA2 2.700 . 2.700 2.557 2.557 2.557 . 0 0 "[ ]" 1
67 1 14 LYS QB 1 15 GLY H 2.700 . 4.300 3.651 3.651 3.651 . 0 0 "[ ]" 1
68 1 14 LYS QG 1 15 GLY H 3.300 . 4.600 3.309 3.309 3.309 . 0 0 "[ ]" 1
69 1 12 ILE MD 1 15 GLY H 5.000 2.300 6.500 4.119 4.119 4.119 . 0 0 "[ ]" 1
70 1 2 LYS HA 1 3 CYS H 2.700 . 2.700 1.749 1.749 1.749 . 0 0 "[ ]" 1
71 1 3 CYS H 1 3 CYS HB3 2.700 . 4.000 3.006 3.006 3.006 . 0 0 "[ ]" 1
72 1 2 LYS HB3 1 3 CYS H 5.000 2.300 5.000 2.899 2.899 2.899 . 0 0 "[ ]" 1
73 1 2 LYS HB2 1 3 CYS H 3.300 . 3.300 2.651 2.651 2.651 . 0 0 "[ ]" 1
74 1 2 LYS QG 1 3 CYS H 3.300 . 4.300 3.336 3.336 3.336 . 0 0 "[ ]" 1
75 1 3 CYS H 1 4 THR MG 5.000 2.300 6.500 4.173 4.173 4.173 . 0 0 "[ ]" 1
76 1 10 GLN H 1 11 PHE H 2.700 . 2.700 2.643 2.643 2.643 . 0 0 "[ ]" 1
77 1 11 PHE H 1 11 PHE QD 3.300 . 5.300 3.886 3.886 3.886 . 0 0 "[ ]" 1
78 1 11 PHE H 1 11 PHE QE 3.300 . 7.500 5.964 5.964 5.964 . 0 0 "[ ]" 1
79 1 16 CYS H 1 17 SER H 3.300 . 3.300 2.643 2.643 2.643 . 0 0 "[ ]" 1
80 1 17 SER H 1 18 LYS H 4.000 . 4.000 3.368 3.368 3.368 . 0 0 "[ ]" 1
81 1 4 THR H 1 5 SER H 5.000 2.300 5.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
82 1 5 SER H 1 6 ASP H 2.700 . 2.700 2.679 2.679 2.679 . 0 0 "[ ]" 1
83 1 6 ASP H 1 7 GLN H 2.700 . 2.700 2.355 2.355 2.355 . 0 0 "[ ]" 1
84 1 3 CYS H 1 4 THR H 3.300 . 3.300 2.394 2.394 2.394 . 0 0 "[ ]" 1
85 1 2 LYS H 1 3 CYS H 5.000 2.300 5.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
86 1 7 GLN H 1 8 ASP H 3.300 2.300 5.000 3.134 3.134 3.134 . 0 0 "[ ]" 1
87 1 14 LYS H 1 15 GLY H 3.300 3.300 5.000 4.180 4.180 4.180 . 0 0 "[ ]" 1
88 1 14 LYS H 1 16 CYS H 3.300 . 5.000 4.813 4.813 4.813 . 0 0 "[ ]" 1
89 1 11 PHE HA 1 11 PHE QD 2.700 . 4.700 2.532 2.532 2.532 . 0 0 "[ ]" 1
90 1 11 PHE QD 1 12 ILE HA 5.000 2.300 7.000 4.027 4.027 4.027 . 0 0 "[ ]" 1
91 1 11 PHE QD 1 13 PRO HD3 5.000 2.300 7.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
92 1 8 ASP HB2 1 11 PHE QD 5.000 2.300 6.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
93 1 8 ASP HB3 1 11 PHE QD 5.000 2.300 5.000 3.492 3.492 3.492 . 0 0 "[ ]" 1
94 1 11 PHE QD 1 13 PRO HB2 5.000 2.300 7.000 5.912 5.912 5.912 . 0 0 "[ ]" 1
95 1 11 PHE QD 1 13 PRO HG2 5.000 2.300 7.000 6.189 6.189 6.189 . 0 0 "[ ]" 1
96 1 11 PHE QD 1 13 PRO HG3 5.000 2.300 7.500 6.041 6.041 6.041 . 0 0 "[ ]" 1
97 1 11 PHE QD 1 13 PRO HB3 5.000 2.300 7.000 4.881 4.881 4.881 . 0 0 "[ ]" 1
98 1 11 PHE QD 1 12 ILE HG12 5.000 2.300 7.000 5.761 5.761 5.761 . 0 0 "[ ]" 1
99 1 11 PHE QD 1 12 ILE MG 5.000 2.300 8.500 4.858 4.858 4.858 . 0 0 "[ ]" 1
100 1 11 PHE HZ 1 13 PRO HA 5.000 2.300 5.000 2.691 2.691 2.691 . 0 0 "[ ]" 1
101 1 11 PHE QE 1 13 PRO HA 5.000 2.300 7.000 2.751 2.751 2.751 . 0 0 "[ ]" 1
102 1 8 ASP HB3 1 11 PHE QE 5.000 2.300 6.000 5.125 5.125 5.125 . 0 0 "[ ]" 1
103 1 11 PHE QE 1 13 PRO HB2 5.000 2.300 7.000 4.404 4.404 4.404 . 0 0 "[ ]" 1
104 1 11 PHE QE 1 13 PRO HG2 5.000 2.300 7.000 5.349 5.349 5.349 . 0 0 "[ ]" 1
105 1 11 PHE QE 1 13 PRO HG3 5.000 2.300 7.000 5.179 5.179 5.179 . 0 0 "[ ]" 1
106 1 11 PHE QE 1 13 PRO HB3 5.000 2.300 7.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
107 1 3 CYS HA 1 3 CYS HB2 2.700 . 3.300 2.557 2.557 2.557 . 0 0 "[ ]" 1
108 1 3 CYS HA 1 16 CYS HB2 5.000 2.300 5.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
109 1 3 CYS HA 1 3 CYS HB3 2.700 . 2.800 2.099 2.099 2.099 . 0 0 "[ ]" 1
110 1 3 CYS HA 1 4 THR MG 5.000 2.300 6.500 4.345 4.345 4.345 . 0 0 "[ ]" 1
111 1 16 CYS HA 1 16 CYS HB2 2.700 . 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 1
112 1 16 CYS HA 1 16 CYS HB3 2.700 . 3.300 2.699 2.699 2.699 . 0 0 "[ ]" 1
113 1 12 ILE MD 1 16 CYS HA 5.000 2.300 6.500 5.003 5.003 5.003 . 0 0 "[ ]" 1
114 1 11 PHE HA 1 11 PHE HB2 2.700 . 2.700 2.355 2.355 2.355 . 0 0 "[ ]" 1
115 1 11 PHE HA 1 11 PHE HB3 2.700 . 3.300 2.958 2.958 2.958 . 0 0 "[ ]" 1
116 1 10 GLN QB 1 11 PHE HA 5.000 2.300 6.000 4.365 4.365 4.365 . 0 0 "[ ]" 1
117 1 8 ASP HA 1 9 GLU QG 5.000 2.300 5.500 4.401 4.401 4.401 . 0 0 "[ ]" 1
118 1 8 ASP HA 1 9 GLU HB3 5.000 2.300 6.000 5.687 5.687 5.687 . 0 0 "[ ]" 1
119 1 8 ASP HA 1 9 GLU HB2 5.000 2.300 5.000 4.626 4.626 4.626 . 0 0 "[ ]" 1
120 1 16 CYS HB3 1 17 SER HA 5.000 2.300 5.000 4.529 4.529 4.529 . 0 0 "[ ]" 1
121 1 5 SER HA 1 6 ASP QB 5.000 2.300 6.000 4.563 4.563 4.563 . 0 0 "[ ]" 1
122 1 4 THR HA 1 4 THR HB 2.700 . 3.300 1.986 1.986 1.986 . 0 0 "[ ]" 1
123 1 4 THR HA 1 4 THR MG 2.700 . 4.200 2.150 2.150 2.150 . 0 0 "[ ]" 1
124 1 12 ILE HA 1 13 PRO HD3 2.700 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 1
125 1 12 ILE HA 1 13 PRO HD2 2.700 . 2.700 2.299 2.299 2.299 . 0 0 "[ ]" 1
126 1 12 ILE HA 1 12 ILE HG13 2.700 . 4.500 3.792 3.792 3.792 . 0 0 "[ ]" 1
127 1 12 ILE HA 1 12 ILE MD 2.700 . 4.800 3.857 3.857 3.857 . 0 0 "[ ]" 1
128 1 7 GLN HA 1 7 GLN QG 2.700 . 4.300 1.845 1.845 1.845 . 0 0 "[ ]" 1
129 1 7 GLN HA 1 7 GLN HB3 2.700 . 3.300 2.042 2.042 2.042 . 0 0 "[ ]" 1
130 1 7 GLN HA 1 7 GLN HB2 2.700 . 2.700 1.672 1.672 1.672 . 0 0 "[ ]" 1
131 1 9 GLU HA 1 9 GLU QG 2.700 . 4.300 2.370 2.370 2.370 . 0 0 "[ ]" 1
132 1 9 GLU HA 1 9 GLU HB3 2.700 . 2.700 2.496 2.496 2.496 . 0 0 "[ ]" 1
133 1 9 GLU HA 1 9 GLU HB2 2.700 . 3.300 2.987 2.987 2.987 . 0 0 "[ ]" 1
134 1 9 GLU HA 1 12 ILE MG 3.300 . 5.000 4.482 4.482 4.482 . 0 0 "[ ]" 1
135 1 14 LYS HA 1 14 LYS QD 5.000 2.300 6.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
136 1 10 GLN HA 1 10 GLN QG 2.700 . 4.300 2.261 2.261 2.261 . 0 0 "[ ]" 1
137 1 18 LYS HA 1 18 LYS QD 3.300 . 4.300 2.670 2.670 2.670 . 0 0 "[ ]" 1
138 1 18 LYS HA 1 18 LYS QG 3.300 . 4.300 1.956 1.956 1.956 . 0 0 "[ ]" 1
139 1 13 PRO HA 1 16 CYS HB3 5.000 2.300 6.000 5.644 5.644 5.644 . 0 0 "[ ]" 1
140 1 13 PRO HD3 1 16 CYS HB3 5.000 2.300 6.000 4.871 4.871 4.871 . 0 0 "[ ]" 1
141 1 13 PRO HD2 1 16 CYS HB2 5.000 2.300 6.000 2.717 2.717 2.717 . 0 0 "[ ]" 1
142 1 13 PRO HD2 1 16 CYS HB3 5.000 2.300 6.000 3.453 3.453 3.453 . 0 0 "[ ]" 1
143 1 13 PRO HB2 1 13 PRO HD3 3.300 . 4.300 3.782 3.782 3.782 . 0 0 "[ ]" 1
144 1 13 PRO HB3 1 13 PRO HD3 2.700 . 3.300 3.051 3.051 3.051 . 0 0 "[ ]" 1
145 1 12 ILE HB 1 13 PRO HD3 3.300 . 4.000 3.761 3.761 3.761 . 0 0 "[ ]" 1
146 1 12 ILE MD 1 13 PRO HD3 3.300 . 6.000 4.821 4.821 4.821 . 0 0 "[ ]" 1
147 1 13 PRO HB2 1 13 PRO HD2 3.300 . 4.300 3.957 3.957 3.957 . 0 0 "[ ]" 1
148 1 13 PRO HD2 1 13 PRO HG2 2.700 . 2.700 2.332 2.332 2.332 . 0 0 "[ ]" 1
149 1 13 PRO HB3 1 13 PRO HD2 2.700 . 4.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
150 1 12 ILE HB 1 13 PRO HD2 2.700 . 2.700 2.784 2.784 2.784 0.084 1 0 "[ ]" 1
151 1 12 ILE HG12 1 13 PRO HD2 5.000 2.300 5.000 5.215 5.215 5.215 0.215 1 0 "[ ]" 1
152 1 12 ILE HG13 1 13 PRO HD2 5.000 2.300 5.000 5.099 5.099 5.099 0.099 1 0 "[ ]" 1
153 1 12 ILE MD 1 13 PRO HD2 2.700 . 5.000 4.097 4.097 4.097 . 0 0 "[ ]" 1
154 1 12 ILE MD 1 16 CYS HB2 3.300 . 5.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
155 1 8 ASP HB3 1 9 GLU QG 5.000 2.300 7.000 5.767 5.767 5.767 . 0 0 "[ ]" 1
156 1 6 ASP QB 1 7 GLN HB2 5.000 2.300 6.000 3.698 3.698 3.698 . 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 4
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 1.612
_Distance_constraint_stats_list.Viol_max 0.758
_Distance_constraint_stats_list.Viol_rms 0.3449
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4029
_Distance_constraint_stats_list.Viol_average_violations_only 0.5372
_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 8 ASP 1.266 0.758 1 1 [+]
1 11 PHE 1.266 0.758 1 1 [+]
1 13 PRO 0.345 0.345 1 0 "[ ]"
1 16 CYS 0.345 0.345 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 13 PRO O 1 16 CYS H . . 2.500 2.414 2.414 2.414 . 0 0 "[ ]" 2
2 1 13 PRO O 1 16 CYS N . . 3.000 3.345 3.345 3.345 0.345 1 0 "[ ]" 2
3 1 8 ASP O 1 11 PHE H . . 2.500 3.008 3.008 3.008 0.508 1 1 [+] 2
4 1 8 ASP O 1 11 PHE N . . 3.000 3.758 3.758 3.758 0.758 1 1 [+] 2
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