NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594775 |
2mu9   |
25203 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mu9
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 176
_Distance_constraint_stats_list.Viol_count 1364
_Distance_constraint_stats_list.Viol_total 3004.150
_Distance_constraint_stats_list.Viol_max 0.684
_Distance_constraint_stats_list.Viol_rms 0.0732
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0387
_Distance_constraint_stats_list.Viol_average_violations_only 0.1049
_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 1.066 0.253 18 0 "[ . 1 . 2 ]"
1 2 MET 3.783 0.253 18 0 "[ . 1 . 2 ]"
1 3 ASN 5.961 0.185 12 0 "[ . 1 . 2 ]"
1 4 MET 8.033 0.184 15 0 "[ . 1 . 2 ]"
1 5 LEU 22.318 0.623 2 12 "[ + *.* * ** * * *-** ]"
1 6 LYS 6.454 0.143 5 0 "[ . 1 . 2 ]"
1 7 GLU 6.710 0.135 8 0 "[ . 1 . 2 ]"
1 8 ASN 19.068 0.276 15 0 "[ . 1 . 2 ]"
1 9 VAL 9.964 0.203 15 0 "[ . 1 . 2 ]"
1 10 ASP 17.718 0.297 11 0 "[ . 1 . 2 ]"
1 11 TYR 9.153 0.211 20 0 "[ . 1 . 2 ]"
1 12 ILE 12.690 0.181 12 0 "[ . 1 . 2 ]"
1 13 GLN 13.474 0.212 12 0 "[ . 1 . 2 ]"
1 14 LYS 13.082 0.297 11 0 "[ . 1 . 2 ]"
1 15 ASN 9.932 0.207 9 0 "[ . 1 . 2 ]"
1 16 GLN 4.026 0.139 2 0 "[ . 1 . 2 ]"
1 17 ASN 11.526 0.684 2 5 "[ +* . **- . 2 ]"
1 18 LEU 10.713 0.684 2 5 "[ +* . **- . 2 ]"
1 19 PHE 8.376 0.201 12 0 "[ . 1 . 2 ]"
1 20 LYS 7.839 0.196 5 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 MET H 1 2 MET HA 2.800 . 2.800 2.889 2.310 2.992 0.192 12 0 "[ . 1 . 2 ]" 1
2 1 10 ASP H 1 10 ASP HA 2.800 . 2.800 2.929 2.918 2.936 0.136 21 0 "[ . 1 . 2 ]" 1
3 1 17 ASN H 1 17 ASN HA 2.800 . 2.800 2.884 2.286 2.975 0.175 18 0 "[ . 1 . 2 ]" 1
4 1 8 ASN H 1 8 ASN HA 2.800 . 2.800 2.919 2.907 2.931 0.131 21 0 "[ . 1 . 2 ]" 1
5 1 15 ASN H 1 15 ASN HA 2.800 . 2.800 2.856 2.782 2.874 0.074 4 0 "[ . 1 . 2 ]" 1
6 1 19 PHE H 1 19 PHE HA 2.800 . 2.800 2.880 2.799 2.948 0.148 3 0 "[ . 1 . 2 ]" 1
7 1 4 MET H 1 4 MET HA 2.800 . 2.800 2.874 2.854 2.934 0.134 3 0 "[ . 1 . 2 ]" 1
8 1 3 ASN H 1 3 ASN HA 2.800 . 2.800 2.929 2.864 2.985 0.185 12 0 "[ . 1 . 2 ]" 1
9 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.909 2.857 2.996 0.196 5 0 "[ . 1 . 2 ]" 1
10 1 18 LEU H 1 18 LEU HA 2.800 . 2.800 2.593 2.321 2.771 . 0 0 "[ . 1 . 2 ]" 1
11 1 14 LYS H 1 14 LYS HA 2.800 . 2.800 2.920 2.899 2.927 0.127 21 0 "[ . 1 . 2 ]" 1
12 1 16 GLN H 1 16 GLN HA 2.800 . 2.800 2.884 2.830 2.932 0.132 14 0 "[ . 1 . 2 ]" 1
13 1 13 GLN H 1 13 GLN HA 2.800 . 2.800 2.843 2.827 2.873 0.073 14 0 "[ . 1 . 2 ]" 1
14 1 12 ILE H 1 12 ILE HA 2.800 . 2.800 2.948 2.943 2.951 0.151 21 0 "[ . 1 . 2 ]" 1
15 1 9 VAL H 1 9 VAL HA 2.800 . 2.800 2.846 2.841 2.852 0.052 3 0 "[ . 1 . 2 ]" 1
16 1 6 LYS H 1 6 LYS HA 2.800 . 2.800 2.918 2.890 2.943 0.143 5 0 "[ . 1 . 2 ]" 1
17 1 5 LEU H 1 5 LEU HA 2.800 . 2.800 2.976 2.963 2.993 0.193 18 0 "[ . 1 . 2 ]" 1
18 1 1 LYS HA 1 2 MET H 2.800 . 2.800 2.319 2.185 3.053 0.253 18 0 "[ . 1 . 2 ]" 1
19 1 2 MET HA 1 3 ASN H 2.800 . 2.800 2.394 2.309 2.526 . 0 0 "[ . 1 . 2 ]" 1
20 1 3 ASN HA 1 4 MET H 5.000 3.500 5.000 3.646 3.625 3.660 . 0 0 "[ . 1 . 2 ]" 1
21 1 4 MET HA 1 5 LEU H 2.800 . 2.800 2.893 2.812 2.984 0.184 15 0 "[ . 1 . 2 ]" 1
22 1 7 GLU HA 1 8 ASN H 3.500 2.800 3.500 3.623 3.599 3.635 0.135 8 0 "[ . 1 . 2 ]" 1
23 1 8 ASN HA 1 9 VAL H 3.500 2.800 3.500 3.599 3.596 3.604 0.104 18 0 "[ . 1 . 2 ]" 1
24 1 12 ILE HA 1 13 GLN H 3.500 2.800 3.500 3.577 3.570 3.585 0.085 6 0 "[ . 1 . 2 ]" 1
25 1 13 GLN HA 1 14 LYS H 3.500 2.800 3.500 3.587 3.580 3.596 0.096 6 0 "[ . 1 . 2 ]" 1
26 1 15 ASN HA 1 16 GLN H 3.500 2.800 3.500 3.493 3.429 3.535 0.035 2 0 "[ . 1 . 2 ]" 1
27 1 2 MET HA 1 5 LEU H 5.000 3.500 5.000 4.361 4.116 4.657 . 0 0 "[ . 1 . 2 ]" 1
28 1 3 ASN HA 1 5 LEU H 3.500 2.800 3.500 3.627 3.601 3.677 0.177 13 0 "[ . 1 . 2 ]" 1
29 1 13 GLN HA 1 16 GLN H 5.000 3.500 5.000 4.029 3.874 4.454 . 0 0 "[ . 1 . 2 ]" 1
30 1 15 ASN HA 1 17 ASN H 5.000 3.500 5.000 4.675 3.872 5.046 0.046 13 0 "[ . 1 . 2 ]" 1
31 1 4 MET HA 1 8 ASN H 2.800 . 2.800 2.677 2.504 2.839 0.039 18 0 "[ . 1 . 2 ]" 1
32 1 1 LYS HA 1 4 MET H 5.000 3.500 5.000 5.028 4.992 5.048 0.048 4 0 "[ . 1 . 2 ]" 1
33 1 12 ILE HA 1 14 LYS H 5.000 3.500 5.000 4.230 4.146 4.285 . 0 0 "[ . 1 . 2 ]" 1
34 1 12 ILE HA 1 15 ASN H 3.500 2.800 3.500 3.575 3.556 3.614 0.114 12 0 "[ . 1 . 2 ]" 1
35 1 6 LYS HA 1 9 VAL H 3.500 2.800 3.500 3.608 3.591 3.621 0.121 9 0 "[ . 1 . 2 ]" 1
36 1 9 VAL H 1 9 VAL HB 2.800 . 2.800 1.927 1.923 1.931 . 0 0 "[ . 1 . 2 ]" 1
37 1 9 VAL H 1 9 VAL MG1 2.800 . 3.800 3.094 3.072 3.119 . 0 0 "[ . 1 . 2 ]" 1
38 1 9 VAL H 1 9 VAL MG2 2.800 . 3.800 3.292 3.280 3.301 . 0 0 "[ . 1 . 2 ]" 1
39 1 9 VAL HA 1 9 VAL HB 2.800 . 2.800 2.831 2.822 2.838 0.038 1 0 "[ . 1 . 2 ]" 1
40 1 9 VAL HA 1 9 VAL MG1 2.800 . 3.800 3.222 3.215 3.227 . 0 0 "[ . 1 . 2 ]" 1
41 1 9 VAL HA 1 9 VAL MG2 2.800 . 3.800 2.184 2.182 2.186 . 0 0 "[ . 1 . 2 ]" 1
42 1 9 VAL MG1 1 9 VAL MG2 2.800 . 4.800 2.155 2.153 2.160 . 0 0 "[ . 1 . 2 ]" 1
43 1 2 MET H 1 2 MET QG 2.800 . 3.800 3.037 2.806 3.529 . 0 0 "[ . 1 . 2 ]" 1
44 1 2 MET H 1 2 MET QB 2.800 . 3.800 3.165 2.571 3.298 . 0 0 "[ . 1 . 2 ]" 1
45 1 10 ASP H 1 10 ASP HB2 2.800 . 2.800 2.850 2.831 2.866 0.066 3 0 "[ . 1 . 2 ]" 1
46 1 10 ASP H 1 10 ASP HB3 2.800 . 2.800 2.741 2.685 2.798 . 0 0 "[ . 1 . 2 ]" 1
47 1 10 ASP HA 1 10 ASP HB2 2.800 . 2.800 2.675 2.651 2.692 . 0 0 "[ . 1 . 2 ]" 1
48 1 10 ASP HA 1 10 ASP HB3 2.800 . 2.800 3.004 2.996 3.009 0.209 21 0 "[ . 1 . 2 ]" 1
49 1 4 MET H 1 4 MET HG2 2.800 . 2.800 2.763 2.055 2.882 0.082 4 0 "[ . 1 . 2 ]" 1
50 1 4 MET H 1 4 MET QB 2.800 . 3.800 2.768 2.728 2.879 . 0 0 "[ . 1 . 2 ]" 1
51 1 4 MET HA 1 4 MET HG2 3.500 2.800 3.500 2.884 2.744 3.672 0.172 14 0 "[ . 1 . 2 ]" 1
52 1 4 MET H 1 4 MET HG3 2.800 . 2.800 2.249 2.135 2.844 0.044 16 0 "[ . 1 . 2 ]" 1
53 1 4 MET HA 1 4 MET HG3 3.500 2.800 3.500 3.548 3.526 3.645 0.145 3 0 "[ . 1 . 2 ]" 1
54 1 7 GLU H 1 7 GLU QG 2.800 . 3.800 2.592 2.449 3.261 . 0 0 "[ . 1 . 2 ]" 1
55 1 7 GLU H 1 7 GLU QB 2.800 . 3.800 2.609 2.374 2.668 . 0 0 "[ . 1 . 2 ]" 1
56 1 15 ASN H 1 15 ASN HB2 2.800 . 2.800 2.329 2.177 2.378 . 0 0 "[ . 1 . 2 ]" 1
57 1 15 ASN H 1 15 ASN HB3 2.800 . 2.800 2.757 2.636 2.798 . 0 0 "[ . 1 . 2 ]" 1
58 1 15 ASN HA 1 15 ASN HB2 2.800 . 2.800 2.615 2.571 2.644 . 0 0 "[ . 1 . 2 ]" 1
59 1 15 ASN HA 1 15 ASN HB3 2.800 . 2.800 3.005 2.997 3.007 0.207 9 0 "[ . 1 . 2 ]" 1
60 1 19 PHE H 1 19 PHE HB2 3.500 2.800 3.500 3.436 2.721 3.640 0.140 16 0 "[ . 1 . 2 ]" 1
61 1 19 PHE H 1 19 PHE HB3 3.500 2.800 3.500 2.939 2.726 3.632 0.132 2 0 "[ . 1 . 2 ]" 1
62 1 19 PHE HA 1 19 PHE HB2 2.800 . 2.800 2.592 2.459 3.001 0.201 12 0 "[ . 1 . 2 ]" 1
63 1 19 PHE HA 1 19 PHE HB3 2.800 . 2.800 2.334 2.268 2.426 . 0 0 "[ . 1 . 2 ]" 1
64 1 18 LEU H 1 18 LEU QB 2.800 . 3.800 2.703 2.482 3.027 . 0 0 "[ . 1 . 2 ]" 1
65 1 18 LEU H 1 18 LEU HG 2.800 . 2.800 1.855 1.791 1.898 0.009 15 0 "[ . 1 . 2 ]" 1
66 1 18 LEU H 1 18 LEU MD2 2.800 . 3.800 3.254 3.193 3.303 . 0 0 "[ . 1 . 2 ]" 1
67 1 18 LEU H 1 18 LEU MD1 2.800 . 3.800 3.235 3.197 3.362 . 0 0 "[ . 1 . 2 ]" 1
68 1 18 LEU HA 1 18 LEU HG 2.800 . 2.800 2.852 2.717 2.954 0.154 14 0 "[ . 1 . 2 ]" 1
69 1 18 LEU HA 1 18 LEU MD1 3.500 2.800 4.500 3.943 3.880 3.986 . 0 0 "[ . 1 . 2 ]" 1
70 1 12 ILE H 1 12 ILE HB 2.800 . 2.800 2.380 2.347 2.398 . 0 0 "[ . 1 . 2 ]" 1
71 1 12 ILE H 1 12 ILE QG 5.000 3.500 6.000 3.834 3.804 3.870 . 0 0 "[ . 1 . 2 ]" 1
72 1 12 ILE H 1 12 ILE MG 3.500 2.800 4.500 3.798 3.762 3.815 . 0 0 "[ . 1 . 2 ]" 1
73 1 12 ILE H 1 12 ILE MD 2.800 . 3.800 2.712 2.669 2.766 . 0 0 "[ . 1 . 2 ]" 1
74 1 12 ILE HA 1 12 ILE HB 2.800 . 2.800 2.974 2.968 2.981 0.181 12 0 "[ . 1 . 2 ]" 1
75 1 12 ILE HA 1 12 ILE MG 2.800 . 3.800 2.779 2.760 2.815 . 0 0 "[ . 1 . 2 ]" 1
76 1 12 ILE HA 1 12 ILE MD 2.800 . 3.800 2.780 2.651 2.855 . 0 0 "[ . 1 . 2 ]" 1
77 1 11 TYR H 1 11 TYR HB2 2.800 . 2.800 2.381 2.361 2.406 . 0 0 "[ . 1 . 2 ]" 1
78 1 11 TYR H 1 11 TYR HB3 2.800 . 2.800 2.751 2.726 2.802 0.002 10 0 "[ . 1 . 2 ]" 1
79 1 11 TYR HA 1 11 TYR HB2 2.800 . 2.800 2.661 2.639 2.689 . 0 0 "[ . 1 . 2 ]" 1
80 1 11 TYR HA 1 11 TYR HB3 2.800 . 2.800 3.007 3.004 3.011 0.211 20 0 "[ . 1 . 2 ]" 1
81 1 5 LEU H 1 5 LEU QB 2.800 . 3.800 2.633 2.394 2.930 . 0 0 "[ . 1 . 2 ]" 1
82 1 5 LEU H 1 5 LEU HG 2.800 . 2.800 2.591 2.312 2.803 0.003 20 0 "[ . 1 . 2 ]" 1
83 1 5 LEU H 1 5 LEU QD 3.500 2.800 4.500 3.292 3.129 3.386 . 0 0 "[ . 1 . 2 ]" 1
84 1 5 LEU HA 1 5 LEU QD 3.500 2.800 4.500 2.703 2.177 3.388 0.623 2 12 "[ + *.* * ** * * *-** ]" 1
85 1 5 LEU HA 1 5 LEU HG 3.500 2.800 3.500 3.395 3.206 3.639 0.139 5 0 "[ . 1 . 2 ]" 1
86 1 16 GLN H 1 16 GLN QG 2.800 . 3.800 2.600 2.290 3.700 . 0 0 "[ . 1 . 2 ]" 1
87 1 16 GLN H 1 16 GLN QB 2.800 . 3.800 2.235 1.927 2.332 . 0 0 "[ . 1 . 2 ]" 1
88 1 16 GLN HA 1 16 GLN QG 2.800 . 3.800 3.395 3.216 3.437 . 0 0 "[ . 1 . 2 ]" 1
89 1 13 GLN H 1 13 GLN QG 2.800 . 3.800 2.299 2.197 2.383 . 0 0 "[ . 1 . 2 ]" 1
90 1 13 GLN HA 1 13 GLN QG 2.800 . 3.800 2.755 2.380 3.429 . 0 0 "[ . 1 . 2 ]" 1
91 1 13 GLN HA 1 13 GLN HB2 2.800 . 2.800 2.836 2.380 3.012 0.212 12 0 "[ . 1 . 2 ]" 1
92 1 13 GLN HA 1 13 GLN HB3 2.800 . 2.800 2.421 2.403 2.436 . 0 0 "[ . 1 . 2 ]" 1
93 1 17 ASN H 1 17 ASN QB 2.800 . 3.800 2.709 2.294 3.453 . 0 0 "[ . 1 . 2 ]" 1
94 1 6 LYS H 1 6 LYS QB 2.800 . 3.800 2.379 2.267 2.637 . 0 0 "[ . 1 . 2 ]" 1
95 1 14 LYS H 1 14 LYS HB2 2.800 . 2.800 2.638 2.538 2.717 . 0 0 "[ . 1 . 2 ]" 1
96 1 14 LYS H 1 14 LYS HB3 2.800 . 2.800 2.592 2.524 2.708 . 0 0 "[ . 1 . 2 ]" 1
97 1 14 LYS H 1 14 LYS QG 3.500 2.800 4.500 4.114 4.105 4.124 . 0 0 "[ . 1 . 2 ]" 1
98 1 14 LYS HA 1 14 LYS HB2 2.800 . 2.800 2.458 2.389 2.509 . 0 0 "[ . 1 . 2 ]" 1
99 1 20 LYS H 1 20 LYS HB2 2.800 . 2.800 2.538 2.385 2.812 0.012 5 0 "[ . 1 . 2 ]" 1
100 1 20 LYS H 1 20 LYS HB3 2.800 . 2.800 2.580 2.474 2.708 . 0 0 "[ . 1 . 2 ]" 1
101 1 20 LYS HA 1 20 LYS HB2 2.800 . 2.800 2.474 2.450 2.550 . 0 0 "[ . 1 . 2 ]" 1
102 1 20 LYS HA 1 20 LYS HB3 2.800 . 2.800 2.989 2.985 2.994 0.194 11 0 "[ . 1 . 2 ]" 1
103 1 8 ASN H 1 8 ASN HB2 2.800 . 2.800 2.610 2.593 2.638 . 0 0 "[ . 1 . 2 ]" 1
104 1 8 ASN H 1 8 ASN HB3 2.800 . 2.800 2.742 2.721 2.807 0.007 15 0 "[ . 1 . 2 ]" 1
105 1 8 ASN HA 1 8 ASN HB2 2.800 . 2.800 2.565 2.540 2.598 . 0 0 "[ . 1 . 2 ]" 1
106 1 8 ASN HA 1 11 TYR HB2 2.800 . 2.800 2.918 2.895 2.940 0.140 21 0 "[ . 1 . 2 ]" 1
107 1 8 ASN HA 1 11 TYR HB3 2.800 . 2.800 2.833 2.824 2.845 0.045 21 0 "[ . 1 . 2 ]" 1
108 1 7 GLU HA 1 10 ASP HB2 2.800 . 2.800 2.870 2.856 2.879 0.079 1 0 "[ . 1 . 2 ]" 1
109 1 7 GLU HA 1 10 ASP HB3 2.800 . 2.800 2.690 2.625 2.772 . 0 0 "[ . 1 . 2 ]" 1
110 1 3 ASN HA 1 6 LYS QB 5.000 3.500 6.000 5.247 5.015 5.395 . 0 0 "[ . 1 . 2 ]" 1
111 1 2 MET HA 1 5 LEU QB 2.800 . 3.800 3.259 3.148 3.382 . 0 0 "[ . 1 . 2 ]" 1
112 1 9 VAL HA 1 12 ILE HB 3.500 2.800 3.500 3.339 3.151 3.508 0.008 6 0 "[ . 1 . 2 ]" 1
113 1 12 ILE HB 1 12 ILE MD 2.800 . 3.800 2.511 2.491 2.533 . 0 0 "[ . 1 . 2 ]" 1
114 1 12 ILE QG 1 12 ILE MG 2.800 . 4.800 2.093 2.089 2.096 . 0 0 "[ . 1 . 2 ]" 1
115 1 18 LEU QB 1 18 LEU MD1 2.800 . 4.800 2.154 2.079 2.168 . 0 0 "[ . 1 . 2 ]" 1
116 1 18 LEU QB 1 18 LEU MD2 2.800 . 4.800 2.339 2.298 2.407 . 0 0 "[ . 1 . 2 ]" 1
117 1 16 GLN HE21 1 16 GLN QG 2.800 . 3.800 2.264 2.163 2.311 . 0 0 "[ . 1 . 2 ]" 1
118 1 16 GLN HE22 1 16 GLN QG 2.800 . 3.800 3.390 3.324 3.419 . 0 0 "[ . 1 . 2 ]" 1
119 1 15 ASN HB3 1 15 ASN HD21 2.800 . 2.800 2.291 2.247 2.306 . 0 0 "[ . 1 . 2 ]" 1
120 1 15 ASN HB2 1 15 ASN HD21 2.800 . 2.800 2.813 2.805 2.831 0.031 3 0 "[ . 1 . 2 ]" 1
121 1 3 ASN QB 1 3 ASN HD21 2.800 . 3.800 2.238 2.179 2.345 . 0 0 "[ . 1 . 2 ]" 1
122 1 3 ASN QB 1 3 ASN HD22 2.800 . 3.800 3.377 3.351 3.407 . 0 0 "[ . 1 . 2 ]" 1
123 1 17 ASN QB 1 17 ASN HD21 2.800 . 3.800 2.250 2.160 2.622 . 0 0 "[ . 1 . 2 ]" 1
124 1 17 ASN QB 1 17 ASN HD22 2.800 . 3.800 3.360 3.268 3.458 . 0 0 "[ . 1 . 2 ]" 1
125 1 19 PHE HB3 1 19 PHE QD 2.800 . 4.800 2.479 2.344 2.768 . 0 0 "[ . 1 . 2 ]" 1
126 1 19 PHE HB2 1 19 PHE QD 2.800 . 4.800 2.519 2.344 2.695 . 0 0 "[ . 1 . 2 ]" 1
127 1 11 TYR HB3 1 11 TYR QD 2.800 . 4.800 2.447 2.437 2.459 . 0 0 "[ . 1 . 2 ]" 1
128 1 11 TYR HB2 1 11 TYR QD 2.800 . 4.800 2.564 2.550 2.577 . 0 0 "[ . 1 . 2 ]" 1
129 1 11 TYR HB3 1 11 TYR QE 2.800 . 4.800 4.490 4.484 4.500 . 0 0 "[ . 1 . 2 ]" 1
130 1 11 TYR HB2 1 11 TYR QE 2.800 . 4.800 4.519 4.505 4.530 . 0 0 "[ . 1 . 2 ]" 1
131 1 19 PHE HA 1 19 PHE QD 2.800 . 4.800 3.600 2.390 3.841 . 0 0 "[ . 1 . 2 ]" 1
132 1 8 ASN HA 1 11 TYR QD 2.800 . 4.800 4.583 4.552 4.631 . 0 0 "[ . 1 . 2 ]" 1
133 1 11 TYR HA 1 11 TYR QD 2.800 . 4.800 2.723 2.692 2.767 . 0 0 "[ . 1 . 2 ]" 1
134 1 11 TYR HA 1 11 TYR QE 2.800 . 4.800 4.456 4.417 4.496 . 0 0 "[ . 1 . 2 ]" 1
135 1 17 ASN QB 1 18 LEU H 5.000 3.500 6.000 3.480 2.816 4.290 0.684 2 5 "[ +* . **- . 2 ]" 1
136 1 16 GLN QG 1 17 ASN H 2.800 . 3.800 2.713 2.304 3.427 . 0 0 "[ . 1 . 2 ]" 1
137 1 15 ASN HB3 1 16 GLN H 2.800 . 2.800 2.157 2.078 2.348 . 0 0 "[ . 1 . 2 ]" 1
138 1 2 MET QB 1 3 ASN H 5.000 3.500 6.000 3.999 3.936 4.044 . 0 0 "[ . 1 . 2 ]" 1
139 1 16 GLN QB 1 17 ASN H 3.500 2.800 4.500 3.562 2.661 3.984 0.139 2 0 "[ . 1 . 2 ]" 1
140 1 7 GLU QB 1 8 ASN H 2.800 . 3.800 2.873 2.787 3.546 . 0 0 "[ . 1 . 2 ]" 1
141 1 12 ILE HB 1 13 GLN H 2.800 . 2.800 2.799 2.767 2.829 0.029 14 0 "[ . 1 . 2 ]" 1
142 1 15 ASN HB2 1 16 GLN H 3.500 2.800 3.500 3.487 3.415 3.618 0.118 12 0 "[ . 1 . 2 ]" 1
143 1 15 ASN HB3 1 16 GLN QB 2.800 . 3.800 3.249 3.179 3.519 . 0 0 "[ . 1 . 2 ]" 1
144 1 8 ASN HB3 1 9 VAL HB 3.500 2.800 3.500 3.691 3.673 3.703 0.203 15 0 "[ . 1 . 2 ]" 1
145 1 12 ILE MD 1 12 ILE MG 2.800 . 4.800 3.336 3.327 3.349 . 0 0 "[ . 1 . 2 ]" 1
146 1 5 LEU H 1 8 ASN H 3.500 2.800 3.500 3.724 3.674 3.776 0.276 15 0 "[ . 1 . 2 ]" 1
147 1 15 ASN H 1 16 GLN H 2.800 . 2.800 2.831 2.803 2.902 0.102 14 0 "[ . 1 . 2 ]" 1
148 1 17 ASN H 1 18 LEU H 2.800 . 2.800 2.788 2.619 2.879 0.079 2 0 "[ . 1 . 2 ]" 1
149 1 12 ILE H 1 14 LYS H 3.500 2.800 3.500 3.589 3.580 3.599 0.099 21 0 "[ . 1 . 2 ]" 1
150 1 10 ASP H 1 14 LYS H 5.000 3.500 5.000 5.266 5.243 5.297 0.297 11 0 "[ . 1 . 2 ]" 1
151 1 16 GLN H 1 17 ASN H 2.800 . 2.800 2.795 2.733 2.860 0.060 14 0 "[ . 1 . 2 ]" 1
152 1 12 ILE H 1 13 GLN H 2.800 . 2.800 2.522 2.480 2.561 . 0 0 "[ . 1 . 2 ]" 1
153 1 2 MET H 1 3 ASN H 2.800 . 2.800 2.824 2.723 2.874 0.074 5 0 "[ . 1 . 2 ]" 1
154 1 18 LEU H 1 19 PHE QD 3.500 2.800 5.500 4.753 4.255 5.269 . 0 0 "[ . 1 . 2 ]" 1
155 1 11 TYR QD 1 14 LYS H 3.500 2.800 5.500 5.369 5.355 5.401 . 0 0 "[ . 1 . 2 ]" 1
156 1 14 LYS QE 1 14 LYS QG 2.800 . 4.800 2.504 2.412 2.958 . 0 0 "[ . 1 . 2 ]" 1
157 1 14 LYS HB3 1 14 LYS QE 2.800 . 3.800 2.533 2.262 3.215 . 0 0 "[ . 1 . 2 ]" 1
158 1 3 ASN QB 1 4 MET H 2.800 . 3.800 2.582 2.325 3.379 . 0 0 "[ . 1 . 2 ]" 1
159 1 5 LEU QB 1 8 ASN H 5.000 3.500 6.000 5.227 5.053 5.421 . 0 0 "[ . 1 . 2 ]" 1
160 1 7 GLU HA 1 10 ASP H 3.500 2.800 3.500 3.583 3.558 3.616 0.116 16 0 "[ . 1 . 2 ]" 1
161 1 10 ASP HA 1 11 TYR H 3.500 2.800 3.500 3.542 3.537 3.549 0.049 10 0 "[ . 1 . 2 ]" 1
162 1 8 ASN HA 1 11 TYR H 3.500 2.800 3.500 3.334 3.317 3.360 . 0 0 "[ . 1 . 2 ]" 1
163 1 7 GLU H 1 7 GLU HA 3.500 2.800 3.500 2.961 2.935 2.976 . 0 0 "[ . 1 . 2 ]" 1
164 1 11 TYR H 1 11 TYR HA 3.500 2.800 3.500 2.904 2.892 2.914 . 0 0 "[ . 1 . 2 ]" 1
165 1 13 GLN H 1 13 GLN HB2 3.500 2.800 3.500 2.979 2.685 3.693 0.193 11 0 "[ . 1 . 2 ]" 1
166 1 13 GLN H 1 13 GLN HB3 3.500 2.800 3.500 3.422 2.732 3.704 0.204 12 0 "[ . 1 . 2 ]" 1
167 1 5 LEU HA 1 6 LYS H 3.500 2.800 3.500 3.538 3.522 3.551 0.051 18 0 "[ . 1 . 2 ]" 1
168 1 6 LYS HA 1 7 GLU H 3.500 2.800 3.500 3.543 3.530 3.561 0.061 7 0 "[ . 1 . 2 ]" 1
169 1 9 VAL HA 1 10 ASP H 3.500 2.800 3.500 3.315 3.270 3.344 . 0 0 "[ . 1 . 2 ]" 1
170 1 11 TYR HA 1 12 ILE H 3.500 2.800 3.500 3.535 3.529 3.543 0.043 12 0 "[ . 1 . 2 ]" 1
171 1 14 LYS HA 1 15 ASN H 3.500 2.800 3.500 3.561 3.510 3.576 0.076 18 0 "[ . 1 . 2 ]" 1
172 1 16 GLN HA 1 17 ASN H 3.500 2.800 3.500 3.508 3.157 3.557 0.057 2 0 "[ . 1 . 2 ]" 1
173 1 17 ASN HA 1 18 LEU H 3.500 2.800 3.500 3.278 2.645 3.628 0.155 12 0 "[ . 1 . 2 ]" 1
174 1 18 LEU HA 1 19 PHE H 3.500 2.800 3.500 3.308 2.630 3.586 0.170 4 0 "[ . 1 . 2 ]" 1
175 1 19 PHE HA 1 20 LYS H 3.500 2.800 3.500 3.012 2.665 3.575 0.135 4 0 "[ . 1 . 2 ]" 1
176 1 3 ASN H 1 3 ASN QB 3.500 2.800 4.500 3.053 2.842 3.532 . 0 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 7
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 720.899
_Distance_constraint_stats_list.Viol_max 1.151
_Distance_constraint_stats_list.Viol_rms 0.2782
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2335
_Distance_constraint_stats_list.Viol_average_violations_only 0.3333
_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 3 ASN 3.103 0.429 3 0 "[ . 1 . 2 ]"
1 4 MET 2.890 0.188 15 0 "[ . 1 . 2 ]"
1 6 LYS 11.069 0.615 11 14 "[ ***** *+ ****-**2 ]"
1 7 GLU 3.103 0.429 3 0 "[ . 1 . 2 ]"
1 8 ASN 2.890 0.188 15 0 "[ . 1 . 2 ]"
1 9 VAL 13.583 1.132 3 13 "[**+**** ** **.*- 2 ]"
1 10 ASP 11.069 0.615 11 14 "[ ***** *+ ****-**2 ]"
1 12 ILE 1.901 1.151 14 1 "[ . 1 +. 2 ]"
1 13 GLN 13.583 1.132 3 13 "[**+**** ** **.*- 2 ]"
1 14 LYS 1.782 0.264 12 0 "[ . 1 . 2 ]"
1 16 GLN 1.901 1.151 14 1 "[ . 1 +. 2 ]"
1 18 LEU 1.782 0.264 12 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 3 ASN O 1 7 GLU H . . 2.500 2.610 2.212 2.929 0.429 3 0 "[ . 1 . 2 ]" 2
2 1 4 MET O 1 8 ASN H . . 2.500 2.638 2.621 2.688 0.188 15 0 "[ . 1 . 2 ]" 2
3 1 6 LYS O 1 10 ASP H . . 2.500 3.027 2.895 3.115 0.615 11 14 "[ ***** *+ ****-**2 ]" 2
4 1 8 ASN O 1 12 ILE H . . 2.500 2.307 2.178 2.466 . 0 0 "[ . 1 . 2 ]" 2
5 1 9 VAL O 1 13 GLN H . . 2.500 3.147 2.823 3.632 1.132 3 13 "[**+**** ** **.*- 2 ]" 2
6 1 12 ILE O 1 16 GLN H . . 2.500 2.532 2.290 3.651 1.151 14 1 "[ . 1 +. 2 ]" 2
7 1 14 LYS O 1 18 LEU H . . 2.500 2.577 2.438 2.764 0.264 12 0 "[ . 1 . 2 ]" 2
stop_
save_
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