NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583218 |
2mu8   |
25202 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mu8
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 154
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 16.767
_Distance_constraint_stats_list.Viol_max 1.205
_Distance_constraint_stats_list.Viol_rms 0.2523
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1089
_Distance_constraint_stats_list.Viol_average_violations_only 0.3567
_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 LYS 0.050 0.046 1 0 "[ ]"
1 2 ASN 0.064 0.060 1 0 "[ ]"
1 3 GLU 3.118 1.092 1 1 [+]
1 4 SER 1.319 1.195 1 1 [+]
1 5 LYS 0.614 0.204 1 0 "[ ]"
1 6 TYR 1.538 1.195 1 1 [+]
1 7 SER 0.000 0.000 . 0 "[ ]"
1 8 ASN 1.928 1.205 1 1 [+]
1 9 THR 3.205 0.869 1 1 [+]
1 10 PHE 2.521 0.869 1 1 [+]
1 11 ILE 2.635 1.005 1 1 [+]
1 12 ASN 1.177 1.005 1 1 [+]
1 13 ASN 0.038 0.038 1 0 "[ ]"
1 14 ALA 0.331 0.331 1 0 "[ ]"
1 15 TYR 1.055 0.678 1 1 [+]
1 16 ASN 0.944 0.375 1 0 "[ ]"
1 17 MET 1.335 0.410 1 0 "[ ]"
1 18 SER 0.476 0.376 1 0 "[ ]"
1 19 ILE 0.008 0.008 1 0 "[ ]"
1 20 ARG 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 2 ASN H 1 2 ASN HA 3.500 . 2.800 2.324 2.324 2.324 . 0 0 "[ ]" 1
2 1 3 GLU H 1 3 GLU HA 3.500 2.800 3.500 3.001 3.001 3.001 . 0 0 "[ ]" 1
3 1 4 SER H 1 4 SER HA 3.500 2.800 3.500 3.025 3.025 3.025 . 0 0 "[ ]" 1
4 1 5 LYS H 1 5 LYS HA 3.500 2.800 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
5 1 17 MET HB2 1 18 SER H 5.000 3.500 5.000 4.561 4.561 4.561 . 0 0 "[ ]" 1
6 1 17 MET HB3 1 18 SER H 5.000 3.500 5.000 4.427 4.427 4.427 . 0 0 "[ ]" 1
7 1 2 ASN H 1 2 ASN HB3 3.500 2.800 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1
8 1 2 ASN H 1 2 ASN HB2 3.500 2.800 3.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
9 1 4 SER H 1 4 SER QB 2.500 . 3.500 2.515 2.515 2.515 . 0 0 "[ ]" 1
10 1 5 LYS H 1 5 LYS HB3 3.500 2.800 3.500 3.704 3.704 3.704 0.204 1 0 "[ ]" 1
11 1 5 LYS H 1 5 LYS HB2 3.500 2.800 3.500 2.680 2.680 2.680 0.120 1 0 "[ ]" 1
12 1 6 TYR H 1 6 TYR HA 3.500 2.800 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
13 1 6 TYR H 1 6 TYR QB 3.500 2.500 4.500 3.127 3.127 3.127 . 0 0 "[ ]" 1
14 1 4 SER QB 1 6 TYR H 3.500 2.500 4.500 4.421 4.421 4.421 . 0 0 "[ ]" 1
15 1 7 SER H 1 7 SER HA 2.500 . 2.800 2.310 2.310 2.310 . 0 0 "[ ]" 1
16 1 6 TYR HA 1 7 SER H 2.500 . 2.800 2.538 2.538 2.538 . 0 0 "[ ]" 1
17 1 8 ASN H 1 8 ASN HA 2.500 . 2.800 2.277 2.277 2.277 . 0 0 "[ ]" 1
18 1 9 THR H 1 9 THR HB 3.500 2.800 3.500 3.629 3.629 3.629 0.129 1 0 "[ ]" 1
19 1 9 THR H 1 9 THR HA 3.500 2.800 3.500 2.326 2.326 2.326 0.474 1 0 "[ ]" 1
20 1 10 PHE H 1 10 PHE HA 2.500 . 2.800 3.028 3.028 3.028 0.228 1 0 "[ ]" 1
21 1 10 PHE QB 1 11 ILE H 3.500 2.800 3.500 3.462 3.462 3.462 . 0 0 "[ ]" 1
22 1 11 ILE H 1 11 ILE HA 3.500 2.800 3.500 2.474 2.474 2.474 0.326 1 0 "[ ]" 1
23 1 12 ASN H 1 12 ASN HA 2.500 . 2.800 2.333 2.333 2.333 . 0 0 "[ ]" 1
24 1 13 ASN H 1 13 ASN HA 2.500 . 2.800 2.838 2.838 2.838 0.038 1 0 "[ ]" 1
25 1 15 TYR H 1 15 TYR HA 2.500 . 2.800 2.198 2.198 2.198 . 0 0 "[ ]" 1
26 1 14 ALA H 1 14 ALA HA 2.500 . 2.800 2.665 2.665 2.665 . 0 0 "[ ]" 1
27 1 15 TYR H 1 15 TYR HB2 2.500 . 2.800 2.747 2.747 2.747 . 0 0 "[ ]" 1
28 1 15 TYR H 1 15 TYR HB3 3.500 2.800 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
29 1 17 MET H 1 17 MET HA 3.500 2.800 3.500 2.390 2.390 2.390 0.410 1 0 "[ ]" 1
30 1 18 SER H 1 18 SER HA 3.500 2.800 3.500 2.424 2.424 2.424 0.376 1 0 "[ ]" 1
31 1 18 SER H 1 18 SER QB 2.500 . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1
32 1 19 ILE H 1 19 ILE HA 3.500 2.800 3.500 3.009 3.009 3.009 . 0 0 "[ ]" 1
33 1 18 SER QB 1 19 ILE H 3.500 2.500 4.500 3.937 3.937 3.937 . 0 0 "[ ]" 1
34 1 1 LYS HA 1 2 ASN H 2.500 . 2.800 2.103 2.103 2.103 . 0 0 "[ ]" 1
35 1 2 ASN HA 1 3 GLU H 2.500 . 2.800 2.329 2.329 2.329 . 0 0 "[ ]" 1
36 1 4 SER HA 1 5 LYS H 2.500 . 2.800 2.230 2.230 2.230 . 0 0 "[ ]" 1
37 1 5 LYS HA 1 6 TYR H 2.500 . 2.800 1.965 1.965 1.965 . 0 0 "[ ]" 1
38 1 7 SER HA 1 8 ASN H 2.500 . 2.800 2.507 2.507 2.507 . 0 0 "[ ]" 1
39 1 8 ASN HA 1 9 THR H 2.500 . 2.800 2.458 2.458 2.458 . 0 0 "[ ]" 1
40 1 9 THR HB 1 10 PHE H 3.500 2.800 3.500 4.369 4.369 4.369 0.869 1 1 [+] 1
41 1 9 THR HA 1 10 PHE H 2.500 . 2.800 2.597 2.597 2.597 . 0 0 "[ ]" 1
42 1 10 PHE HA 1 11 ILE H 2.500 . 2.800 2.745 2.745 2.745 . 0 0 "[ ]" 1
43 1 11 ILE HA 1 12 ASN H 2.500 . 2.800 2.329 2.329 2.329 . 0 0 "[ ]" 1
44 1 14 ALA HA 1 15 TYR H 2.500 . 2.800 2.486 2.486 2.486 . 0 0 "[ ]" 1
45 1 18 SER HA 1 19 ILE H 2.500 . 2.800 2.389 2.389 2.389 . 0 0 "[ ]" 1
46 1 7 SER HA 1 9 THR H 5.000 3.500 5.000 4.442 4.442 4.442 . 0 0 "[ ]" 1
47 1 13 ASN HA 1 13 ASN HD21 5.000 3.500 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
48 1 8 ASN HA 1 8 ASN QD 5.000 3.500 5.000 2.295 2.295 2.295 1.205 1 1 [+] 1
49 1 10 PHE HA 1 10 PHE QD 2.500 . 4.500 2.430 2.430 2.430 . 0 0 "[ ]" 1
50 1 6 TYR HA 1 6 TYR QD 2.500 . 4.500 2.889 2.889 2.889 . 0 0 "[ ]" 1
51 1 16 ASN HA 1 16 ASN HD22 3.500 2.800 3.500 3.567 3.567 3.567 0.067 1 0 "[ ]" 1
52 1 15 TYR HA 1 15 TYR QD 2.500 . 4.500 2.731 2.731 2.731 . 0 0 "[ ]" 1
53 1 9 THR HA 1 10 PHE QD 2.500 . 4.500 5.245 5.245 5.245 0.745 1 1 [+] 1
54 1 5 LYS HA 1 6 TYR QD 5.000 3.500 7.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
55 1 14 ALA HA 1 15 TYR QD 5.000 3.500 7.000 5.759 5.759 5.759 . 0 0 "[ ]" 1
56 1 9 THR HB 1 10 PHE QD 5.000 3.500 7.000 5.128 5.128 5.128 . 0 0 "[ ]" 1
57 1 15 TYR HA 1 15 TYR QE 5.000 3.500 7.000 4.575 4.575 4.575 . 0 0 "[ ]" 1
58 1 6 TYR HA 1 6 TYR QE 5.000 3.500 7.000 4.695 4.695 4.695 . 0 0 "[ ]" 1
59 1 16 ASN HA 1 16 ASN HD21 3.500 2.800 3.500 2.521 2.521 2.521 0.279 1 0 "[ ]" 1
60 1 7 SER QB 1 8 ASN H 3.500 2.500 4.500 4.052 4.052 4.052 . 0 0 "[ ]" 1
61 1 7 SER H 1 7 SER QB 3.500 2.500 4.500 3.266 3.266 3.266 . 0 0 "[ ]" 1
62 1 4 SER QB 1 5 LYS H 2.500 . 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 1
63 1 4 SER QB 1 6 TYR QD 5.000 3.500 8.000 2.305 2.305 2.305 1.195 1 1 [+] 1
64 1 8 ASN H 1 8 ASN QB 2.500 . 2.800 2.617 2.617 2.617 . 0 0 "[ ]" 1
65 1 13 ASN H 1 13 ASN HB3 2.500 . 2.800 2.508 2.508 2.508 . 0 0 "[ ]" 1
66 1 13 ASN H 1 13 ASN HB2 2.500 . 2.800 2.485 2.485 2.485 . 0 0 "[ ]" 1
67 1 6 TYR QB 1 7 SER H 3.500 2.500 4.500 3.912 3.912 3.912 . 0 0 "[ ]" 1
68 1 17 MET QG 1 18 SER H 5.000 3.500 6.000 4.536 4.536 4.536 . 0 0 "[ ]" 1
69 1 16 ASN H 1 16 ASN QB 3.500 2.800 3.500 2.425 2.425 2.425 0.375 1 0 "[ ]" 1
70 1 17 MET H 1 17 MET QG 3.500 2.500 4.500 4.712 4.712 4.712 0.212 1 0 "[ ]" 1
71 1 2 ASN HB3 1 3 GLU H 5.000 3.500 5.000 4.610 4.610 4.610 . 0 0 "[ ]" 1
72 1 10 PHE H 1 10 PHE QB 3.500 2.800 3.500 2.459 2.459 2.459 0.341 1 0 "[ ]" 1
73 1 10 PHE QB 1 10 PHE QD 2.500 . 4.500 2.272 2.272 2.272 . 0 0 "[ ]" 1
74 1 15 TYR HB2 1 15 TYR QD 2.500 . 4.500 2.503 2.503 2.503 . 0 0 "[ ]" 1
75 1 8 ASN QB 1 10 PHE QD 5.000 3.500 7.000 3.162 3.162 3.162 0.338 1 0 "[ ]" 1
76 1 8 ASN QB 1 9 THR H 3.500 2.800 3.500 3.829 3.829 3.829 0.329 1 0 "[ ]" 1
77 1 2 ASN HB2 1 3 GLU H 5.000 3.500 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1
78 1 16 ASN QB 1 17 MET H 3.500 2.800 3.500 3.724 3.724 3.724 0.224 1 0 "[ ]" 1
79 1 15 TYR HB3 1 15 TYR QD 2.500 . 4.500 2.462 2.462 2.462 . 0 0 "[ ]" 1
80 1 16 ASN QB 1 16 ASN HD22 3.500 2.800 3.500 3.457 3.457 3.457 . 0 0 "[ ]" 1
81 1 3 GLU QG 1 4 SER H 5.000 3.500 6.000 4.145 4.145 4.145 . 0 0 "[ ]" 1
82 1 3 GLU H 1 3 GLU QG 5.000 3.500 6.000 2.675 2.675 2.675 0.825 1 1 [+] 1
83 1 3 GLU QB 1 4 SER H . 3.500 3.500 3.376 3.376 3.376 0.124 1 0 "[ ]" 1
84 1 17 MET H 1 17 MET HB2 3.500 2.800 3.500 3.325 3.325 3.325 . 0 0 "[ ]" 1
85 1 3 GLU H 1 3 GLU QB . 3.500 3.500 2.423 2.423 2.423 1.077 1 1 [+] 1
86 1 19 ILE H 1 19 ILE HB 3.500 2.800 3.500 2.792 2.792 2.792 0.008 1 0 "[ ]" 1
87 1 11 ILE HB 1 12 ASN H 3.500 2.800 3.500 3.634 3.634 3.634 0.134 1 0 "[ ]" 1
88 1 1 LYS HB2 1 2 ASN H 5.000 3.500 5.000 3.496 3.496 3.496 0.004 1 0 "[ ]" 1
89 1 1 LYS HB3 1 2 ASN H 5.000 3.500 5.000 4.246 4.246 4.246 . 0 0 "[ ]" 1
90 1 1 LYS QG 1 2 ASN H 5.000 3.500 6.000 4.419 4.419 4.419 . 0 0 "[ ]" 1
91 1 11 ILE HG12 1 12 ASN H 5.000 3.500 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
92 1 19 ILE H 1 19 ILE HG12 5.000 3.500 5.000 4.867 4.867 4.867 . 0 0 "[ ]" 1
93 1 11 ILE H 1 11 ILE HG12 3.500 2.800 3.500 3.662 3.662 3.662 0.162 1 0 "[ ]" 1
94 1 5 LYS HB3 1 6 TYR H 3.500 2.800 3.500 3.614 3.614 3.614 0.114 1 0 "[ ]" 1
95 1 5 LYS HB2 1 6 TYR H 5.000 3.500 5.000 4.330 4.330 4.330 . 0 0 "[ ]" 1
96 1 11 ILE H 1 11 ILE HB 2.500 . 2.800 2.644 2.644 2.644 . 0 0 "[ ]" 1
97 1 17 MET H 1 17 MET HB3 3.500 2.800 3.500 3.663 3.663 3.663 0.163 1 0 "[ ]" 1
98 1 5 LYS H 1 5 LYS QG 3.500 2.500 4.500 3.387 3.387 3.387 . 0 0 "[ ]" 1
99 1 11 ILE MD 1 12 ASN H 3.500 2.500 4.500 4.445 4.445 4.445 . 0 0 "[ ]" 1
100 1 11 ILE H 1 11 ILE MD 3.500 2.500 4.500 1.768 1.768 1.768 0.732 1 1 [+] 1
101 1 19 ILE H 1 19 ILE MD 5.000 3.500 6.000 4.422 4.422 4.422 . 0 0 "[ ]" 1
102 1 9 THR H 1 9 THR MG 2.500 . 3.500 4.159 4.159 4.159 0.659 1 1 [+] 1
103 1 14 ALA H 1 14 ALA MB 2.500 . 3.500 3.213 3.213 3.213 . 0 0 "[ ]" 1
104 1 14 ALA MB 1 16 ASN H 5.000 3.500 6.000 4.982 4.982 4.982 . 0 0 "[ ]" 1
105 1 14 ALA MB 1 15 TYR H 2.500 . 3.500 3.831 3.831 3.831 0.331 1 0 "[ ]" 1
106 1 11 ILE H 1 11 ILE HG13 3.500 2.800 3.500 3.412 3.412 3.412 . 0 0 "[ ]" 1
107 1 11 ILE HG13 1 12 ASN H 3.500 2.800 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1
108 1 19 ILE H 1 19 ILE HG13 5.000 3.500 5.000 4.664 4.664 4.664 . 0 0 "[ ]" 1
109 1 9 THR MG 1 10 PHE H 3.500 2.500 4.500 4.280 4.280 4.280 . 0 0 "[ ]" 1
110 1 10 PHE HA 1 11 ILE MD 3.500 2.500 4.500 3.271 3.271 3.271 . 0 0 "[ ]" 1
111 1 13 ASN HA 1 14 ALA MB 3.500 2.500 4.500 4.453 4.453 4.453 . 0 0 "[ ]" 1
112 1 8 ASN HA 1 9 THR MG 5.000 3.500 6.000 5.221 5.221 5.221 . 0 0 "[ ]" 1
113 1 11 ILE HA 1 11 ILE MD 2.500 . 3.500 2.742 2.742 2.742 . 0 0 "[ ]" 1
114 1 9 THR HA 1 9 THR MG 2.500 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
115 1 11 ILE HA 1 11 ILE HG13 3.500 2.800 3.500 2.525 2.525 2.525 0.275 1 0 "[ ]" 1
116 1 1 LYS HA 1 1 LYS QG 5.000 3.500 6.000 3.454 3.454 3.454 0.046 1 0 "[ ]" 1
117 1 17 MET HA 1 17 MET HB3 3.500 2.800 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
118 1 17 MET HA 1 17 MET HB2 3.500 2.800 3.500 2.473 2.473 2.473 0.327 1 0 "[ ]" 1
119 1 3 GLU HA 1 3 GLU QG 5.000 3.500 6.000 2.408 2.408 2.408 1.092 1 1 [+] 1
120 1 10 PHE HA 1 11 ILE HB 5.000 3.500 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
121 1 2 ASN H 1 3 GLU H 3.500 2.800 3.500 3.313 3.313 3.313 . 0 0 "[ ]" 1
122 1 11 ILE H 1 12 ASN H 3.500 2.800 3.500 4.505 4.505 4.505 1.005 1 1 [+] 1
123 1 8 ASN H 1 9 THR H 2.500 . 2.800 2.734 2.734 2.734 . 0 0 "[ ]" 1
124 1 18 SER H 1 19 ILE H 2.500 . 2.800 2.573 2.573 2.573 . 0 0 "[ ]" 1
125 1 9 THR H 1 10 PHE H 2.500 . 2.800 2.549 2.549 2.549 . 0 0 "[ ]" 1
126 1 7 SER H 1 8 ASN H 2.500 . 2.800 2.635 2.635 2.635 . 0 0 "[ ]" 1
127 1 14 ALA H 1 15 TYR H 2.500 . 2.800 2.502 2.502 2.502 . 0 0 "[ ]" 1
128 1 17 MET H 1 18 SER H 2.500 . 2.800 2.603 2.603 2.603 . 0 0 "[ ]" 1
129 1 5 LYS H 1 6 TYR H 3.500 2.800 3.500 3.677 3.677 3.677 0.177 1 0 "[ ]" 1
130 1 6 TYR H 1 7 SER H 2.500 . 2.800 2.590 2.590 2.590 . 0 0 "[ ]" 1
131 1 15 TYR H 1 16 ASN H 2.500 . 2.800 2.772 2.772 2.772 . 0 0 "[ ]" 1
132 1 10 PHE H 1 10 PHE QD 3.500 2.500 5.500 3.645 3.645 3.645 . 0 0 "[ ]" 1
133 1 15 TYR H 1 15 TYR QD 2.500 . 4.500 4.066 4.066 4.066 . 0 0 "[ ]" 1
134 1 6 TYR QD 1 7 SER H 3.500 2.500 5.500 4.996 4.996 4.996 . 0 0 "[ ]" 1
135 1 15 TYR H 1 15 TYR QE 3.500 2.500 5.500 6.178 6.178 6.178 0.678 1 1 [+] 1
136 1 6 TYR H 1 6 TYR QE 3.500 2.500 5.500 5.552 5.552 5.552 0.052 1 0 "[ ]" 1
137 1 8 ASN H 1 8 ASN QD 3.500 2.800 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
138 1 12 ASN H 1 12 ASN HD21 3.500 2.800 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 1
139 1 13 ASN H 1 13 ASN HD21 5.000 3.500 5.000 4.662 4.662 4.662 . 0 0 "[ ]" 1
140 1 14 ALA HA 1 16 ASN H 5.000 3.500 5.000 4.791 4.791 4.791 . 0 0 "[ ]" 1
141 1 16 ASN H 1 16 ASN HA 3.500 2.800 3.500 3.059 3.059 3.059 . 0 0 "[ ]" 1
142 1 20 ARG H 1 20 ARG HA 3.500 2.800 3.500 3.081 3.081 3.081 . 0 0 "[ ]" 1
143 1 3 GLU HA 1 4 SER H 2.500 . 2.800 2.103 2.103 2.103 . 0 0 "[ ]" 1
144 1 12 ASN HA 1 13 ASN H 2.500 . 2.800 2.604 2.604 2.604 . 0 0 "[ ]" 1
145 1 13 ASN HA 1 14 ALA H 2.500 . 2.800 2.234 2.234 2.234 . 0 0 "[ ]" 1
146 1 15 TYR HA 1 16 ASN H 2.500 . 2.800 2.260 2.260 2.260 . 0 0 "[ ]" 1
147 1 16 ASN HA 1 17 MET H 2.500 . 2.800 2.645 2.645 2.645 . 0 0 "[ ]" 1
148 1 17 MET HA 1 18 SER H 2.500 . 2.800 2.406 2.406 2.406 . 0 0 "[ ]" 1
149 1 19 ILE HA 1 20 ARG H 2.500 . 2.800 2.116 2.116 2.116 . 0 0 "[ ]" 1
150 1 12 ASN H 1 13 ASN H 2.500 . 2.800 2.588 2.588 2.588 . 0 0 "[ ]" 1
151 1 4 SER H 1 5 LYS H 5.000 3.500 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
152 1 16 ASN H 1 17 MET H 2.500 . 2.800 2.747 2.747 2.747 . 0 0 "[ ]" 1
153 1 10 PHE H 1 11 ILE H 2.500 . 2.800 2.513 2.513 2.513 . 0 0 "[ ]" 1
154 1 3 GLU H 1 4 SER H 5.000 3.500 5.000 4.449 4.449 4.449 . 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 2
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.163
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0497
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0813
_Distance_constraint_stats_list.Viol_average_violations_only 0.0813
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 TYR 0.109 0.109 1 0 "[ ]"
1 7 SER 0.053 0.053 1 0 "[ ]"
1 9 THR 0.109 0.109 1 0 "[ ]"
1 10 PHE 0.053 0.053 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 7 SER O 1 10 PHE H . . 2.500 2.553 2.553 2.553 0.053 1 0 "[ ]" 2
2 1 6 TYR O 1 9 THR H . . 2.500 2.609 2.609 2.609 0.109 1 0 "[ ]" 2
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