NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629906 |
5v2b   |
30265 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5v2b
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 189
_Distance_constraint_stats_list.Viol_count 758
_Distance_constraint_stats_list.Viol_total 974.503
_Distance_constraint_stats_list.Viol_max 0.885
_Distance_constraint_stats_list.Viol_rms 0.1205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0637
_Distance_constraint_stats_list.Viol_average_violations_only 0.1428
_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 SER 0.336 0.058 9 0 "[ . ]"
1 2 ASP 2.815 0.157 8 0 "[ . ]"
1 3 THR 7.930 0.569 4 1 "[ +. ]"
1 4 ARG 12.208 0.698 4 1 "[ +. ]"
1 5 TYR 5.626 0.569 4 1 "[ +. ]"
1 6 ASN 11.012 0.885 4 3 "[ +. ** ]"
1 7 LYS 8.360 0.531 4 1 "[ +. ]"
1 8 SER 10.757 0.643 4 2 "[ +. - ]"
1 9 PHE 11.240 0.585 3 8 "[**+** -**]"
1 10 ILE 8.346 0.436 7 0 "[ . ]"
1 11 ASN 6.786 0.436 7 0 "[ . ]"
1 12 ASN 7.260 0.643 4 2 "[ +. - ]"
1 13 LYS 3.458 0.155 6 0 "[ . ]"
1 14 HIS 10.541 0.596 4 7 "[* -+**** ]"
1 15 LEU 20.252 0.739 8 9 [******-+*]
1 16 ASN 4.974 0.193 7 0 "[ . ]"
1 17 GLU 9.429 0.596 4 7 "[* -+**** ]"
1 18 HIS 5.234 0.348 5 0 "[ . ]"
1 19 ALA 2.143 0.348 5 0 "[ . ]"
1 20 HIS 2.272 0.285 7 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 ASP H 1 2 ASP HA 2.800 . 2.800 2.832 2.315 2.932 0.132 6 0 "[ . ]" 1
2 1 3 THR H 1 3 THR HA 2.800 . 2.800 2.946 2.845 2.999 0.199 7 0 "[ . ]" 1
3 1 4 ARG H 1 4 ARG HA 2.800 . 2.800 2.821 2.442 2.900 0.100 7 0 "[ . ]" 1
4 1 5 TYR H 1 5 TYR HA 2.800 . 2.800 2.922 2.315 3.016 0.216 7 0 "[ . ]" 1
5 1 6 ASN H 1 6 ASN HA 2.800 . 2.800 2.581 1.611 2.968 0.189 4 0 "[ . ]" 1
6 1 7 LYS H 1 7 LYS HA 2.800 . 2.800 2.580 2.328 2.894 0.094 7 0 "[ . ]" 1
7 1 8 SER H 1 8 SER HA 2.800 . 2.800 2.688 2.371 3.054 0.254 2 0 "[ . ]" 1
8 1 9 PHE H 1 9 PHE HA 2.800 . 2.800 2.196 1.855 2.321 . 0 0 "[ . ]" 1
9 1 10 ILE H 1 10 ILE HA 2.800 . 2.800 2.260 2.023 2.336 . 0 0 "[ . ]" 1
10 1 11 ASN H 1 11 ASN HA 2.800 . 2.800 2.319 2.211 2.371 . 0 0 "[ . ]" 1
11 1 12 ASN H 1 12 ASN HA 2.800 . 2.800 2.327 2.264 2.439 . 0 0 "[ . ]" 1
12 1 13 LYS H 1 13 LYS HA 2.800 . 2.800 2.340 2.315 2.365 . 0 0 "[ . ]" 1
13 1 14 HIS H 1 14 HIS HA 2.800 . 2.800 2.337 2.323 2.358 . 0 0 "[ . ]" 1
14 1 15 LEU H 1 15 LEU HA 2.800 . 2.800 2.314 2.297 2.334 . 0 0 "[ . ]" 1
15 1 16 ASN H 1 16 ASN HA 2.800 . 2.800 2.306 2.295 2.315 . 0 0 "[ . ]" 1
16 1 17 GLU H 1 17 GLU HA 2.800 . 2.800 2.298 2.288 2.310 . 0 0 "[ . ]" 1
17 1 18 HIS H 1 18 HIS HA 2.800 . 2.800 2.430 2.235 3.005 0.205 5 0 "[ . ]" 1
18 1 19 ALA H 1 19 ALA HA 2.800 . 2.800 2.673 2.309 2.954 0.154 4 0 "[ . ]" 1
19 1 20 HIS H 1 20 HIS HA 2.800 . 2.800 2.900 2.869 2.915 0.115 6 0 "[ . ]" 1
20 1 1 SER HA 1 1 SER HB2 2.800 . 2.800 2.590 2.576 2.602 . 0 0 "[ . ]" 1
21 1 1 SER HA 1 1 SER HB3 2.800 2.800 3.500 3.082 3.076 3.086 . 0 0 "[ . ]" 1
22 1 2 ASP H 1 2 ASP HB3 2.800 2.800 3.500 3.378 3.265 3.657 0.157 8 0 "[ . ]" 1
23 1 2 ASP H 1 2 ASP HB2 2.800 2.800 3.500 3.478 3.193 3.543 0.043 5 0 "[ . ]" 1
24 1 2 ASP HA 1 2 ASP HB3 2.800 2.800 3.500 3.108 3.071 3.117 . 0 0 "[ . ]" 1
25 1 2 ASP HA 1 2 ASP HB2 2.800 2.800 3.500 2.697 2.647 2.715 0.153 8 0 "[ . ]" 1
26 1 3 THR H 1 3 THR HB 2.800 . 2.800 2.798 1.996 3.030 0.230 6 0 "[ . ]" 1
27 1 3 THR H 1 3 THR MG 2.800 2.800 3.500 2.750 2.400 3.444 0.400 4 0 "[ . ]" 1
28 1 3 THR HA 1 3 THR HB 2.800 . 2.800 2.659 2.555 3.032 0.232 5 0 "[ . ]" 1
29 1 3 THR HA 1 3 THR MG 2.800 . 3.800 3.189 2.406 3.317 . 0 0 "[ . ]" 1
30 1 4 ARG H 1 4 ARG QB 3.500 2.800 4.500 2.782 2.586 3.422 0.214 7 0 "[ . ]" 1
31 1 4 ARG H 1 4 ARG QG 2.800 . 3.800 2.820 2.196 3.404 . 0 0 "[ . ]" 1
32 1 4 ARG H 1 4 ARG QD 2.800 . 3.800 2.706 1.992 3.327 . 0 0 "[ . ]" 1
33 1 4 ARG HA 1 4 ARG QD 3.500 2.800 4.500 2.873 2.378 3.878 0.422 2 0 "[ . ]" 1
34 1 4 ARG HA 1 4 ARG QG 3.500 2.800 4.500 3.032 2.475 3.693 0.325 7 0 "[ . ]" 1
35 1 4 ARG QB 1 4 ARG QD 3.500 2.800 5.500 2.573 2.383 2.976 0.417 7 0 "[ . ]" 1
36 1 4 ARG QG 1 4 ARG QH 2.800 . 6.200 3.216 2.586 3.522 . 0 0 "[ . ]" 1
37 1 4 ARG QD 1 4 ARG QH 2.800 . 6.200 2.023 1.918 2.069 . 0 0 "[ . ]" 1
38 1 5 TYR H 1 5 TYR HB2 2.800 . 2.800 2.786 2.661 2.996 0.196 4 0 "[ . ]" 1
39 1 5 TYR H 1 5 TYR HB3 2.800 . 2.800 2.757 2.510 3.224 0.424 4 0 "[ . ]" 1
40 1 5 TYR HA 1 5 TYR HB2 2.800 . 2.800 2.554 2.257 2.651 . 0 0 "[ . ]" 1
41 1 5 TYR HA 1 5 TYR HB3 3.500 2.800 5.500 3.066 2.978 3.087 . 0 0 "[ . ]" 1
42 1 5 TYR HB3 1 5 TYR QD 2.800 . 4.800 2.417 2.369 2.467 . 0 0 "[ . ]" 1
43 1 5 TYR HB2 1 5 TYR QD 2.800 . 4.800 2.575 2.520 2.665 . 0 0 "[ . ]" 1
44 1 5 TYR HA 1 5 TYR QD 2.800 . 4.800 2.725 2.634 2.891 . 0 0 "[ . ]" 1
45 1 6 ASN H 1 6 ASN HB2 2.800 . 2.800 3.094 2.743 3.685 0.885 4 2 "[ +. - ]" 1
46 1 6 ASN H 1 6 ASN HB3 2.800 . 2.800 2.945 2.709 3.356 0.556 7 1 "[ . + ]" 1
47 1 6 ASN HA 1 6 ASN HB2 2.800 . 2.800 2.509 2.217 2.769 . 0 0 "[ . ]" 1
48 1 6 ASN HA 1 6 ASN HB3 2.800 . 2.800 2.711 1.823 2.960 0.160 6 0 "[ . ]" 1
49 1 7 LYS H 1 7 LYS QB 2.800 . 3.800 3.146 2.432 3.518 . 0 0 "[ . ]" 1
50 1 7 LYS H 1 7 LYS QG 2.800 . 3.800 2.798 2.430 3.127 . 0 0 "[ . ]" 1
51 1 7 LYS H 1 7 LYS QD 2.800 . 3.800 3.163 2.726 3.439 . 0 0 "[ . ]" 1
52 1 7 LYS HA 1 7 LYS QG 2.800 . 3.800 3.095 2.978 3.341 . 0 0 "[ . ]" 1
53 1 7 LYS HA 1 7 LYS QD 2.800 . 3.800 2.374 2.133 2.829 . 0 0 "[ . ]" 1
54 1 7 LYS HA 1 7 LYS QE 2.800 . 3.800 2.979 2.858 3.130 . 0 0 "[ . ]" 1
55 1 8 SER HA 1 8 SER HB2 2.800 . 2.800 2.393 2.274 2.524 . 0 0 "[ . ]" 1
56 1 8 SER HA 1 8 SER HB3 2.800 . 2.800 2.972 2.944 3.009 0.209 7 0 "[ . ]" 1
57 1 8 SER H 1 8 SER HB3 2.800 . 2.800 2.830 2.443 3.005 0.205 3 0 "[ . ]" 1
58 1 8 SER H 1 8 SER HB2 2.800 . 2.800 2.798 2.680 3.008 0.208 6 0 "[ . ]" 1
59 1 9 PHE H 1 9 PHE HB2 2.800 . 2.800 2.893 2.764 3.008 0.208 8 0 "[ . ]" 1
60 1 9 PHE H 1 9 PHE HB3 3.500 2.800 5.500 3.692 3.457 3.950 . 0 0 "[ . ]" 1
61 1 9 PHE HA 1 9 PHE HB2 2.800 . 2.800 2.559 2.401 2.961 0.161 6 0 "[ . ]" 1
62 1 9 PHE HA 1 9 PHE HB3 2.800 . 2.800 2.929 2.719 2.988 0.188 2 0 "[ . ]" 1
63 1 9 PHE HB3 1 9 PHE QD 2.800 . 4.800 2.473 2.355 2.787 . 0 0 "[ . ]" 1
64 1 9 PHE HB2 1 9 PHE QD 2.800 . 4.800 2.663 2.400 2.797 . 0 0 "[ . ]" 1
65 1 9 PHE HA 1 9 PHE QD 3.500 2.800 5.500 2.325 2.215 2.964 0.585 3 8 "[**+** -**]" 1
66 1 10 ILE H 1 10 ILE HB 3.500 2.800 7.500 3.733 3.669 3.830 . 0 0 "[ . ]" 1
67 1 10 ILE H 1 10 ILE HG12 3.500 2.800 7.500 3.909 3.817 4.172 . 0 0 "[ . ]" 1
68 1 10 ILE H 1 10 ILE HG13 2.800 . 2.800 2.871 2.825 3.029 0.229 7 0 "[ . ]" 1
69 1 10 ILE H 1 10 ILE MD 3.500 2.800 7.500 4.406 4.367 4.466 . 0 0 "[ . ]" 1
70 1 10 ILE HA 1 10 ILE HB 2.800 . 2.800 2.974 2.959 3.003 0.203 7 0 "[ . ]" 1
71 1 10 ILE HA 1 10 ILE HG12 2.800 . 2.800 2.727 2.659 2.849 0.049 6 0 "[ . ]" 1
72 1 10 ILE HA 1 10 ILE HG13 2.800 . 2.800 2.795 2.466 2.845 0.045 3 0 "[ . ]" 1
73 1 10 ILE HA 1 10 ILE MD 3.500 2.800 7.500 3.939 3.860 3.991 . 0 0 "[ . ]" 1
74 1 10 ILE HB 1 10 ILE HG12 3.500 2.800 7.500 3.076 3.044 3.087 . 0 0 "[ . ]" 1
75 1 10 ILE HB 1 10 ILE HG13 2.800 . 2.800 2.650 2.609 2.683 . 0 0 "[ . ]" 1
76 1 10 ILE HB 1 10 ILE MD 2.800 . 3.800 2.402 2.373 2.424 . 0 0 "[ . ]" 1
77 1 11 ASN H 1 11 ASN HB2 2.800 . 2.800 2.547 2.319 2.649 . 0 0 "[ . ]" 1
78 1 11 ASN H 1 11 ASN HB3 2.800 . 2.800 2.963 2.879 3.011 0.211 8 0 "[ . ]" 1
79 1 11 ASN HA 1 11 ASN HB2 2.800 . 2.800 2.340 2.295 2.428 . 0 0 "[ . ]" 1
80 1 11 ASN HA 1 11 ASN HB3 2.800 . 2.800 2.952 2.936 2.982 0.182 7 0 "[ . ]" 1
81 1 11 ASN HB3 1 11 ASN HD22 3.500 2.800 7.500 3.596 3.587 3.609 . 0 0 "[ . ]" 1
82 1 12 ASN H 1 12 ASN HB2 2.800 . 2.800 2.915 2.892 3.009 0.209 7 0 "[ . ]" 1
83 1 12 ASN H 1 12 ASN HB3 3.500 2.800 7.500 3.613 3.595 3.640 . 0 0 "[ . ]" 1
84 1 12 ASN HA 1 12 ASN HB2 2.800 . 2.800 2.464 2.375 2.482 . 0 0 "[ . ]" 1
85 1 12 ASN HA 1 12 ASN HB3 2.800 . 2.800 2.973 2.960 2.982 0.182 3 0 "[ . ]" 1
86 1 12 ASN HB3 1 12 ASN HD22 3.500 2.800 7.500 3.543 3.521 3.611 . 0 0 "[ . ]" 1
87 1 13 LYS H 1 13 LYS QB 2.800 . 3.800 3.411 3.251 3.458 . 0 0 "[ . ]" 1
88 1 13 LYS H 1 13 LYS QG 2.800 . 3.800 3.038 2.933 3.174 . 0 0 "[ . ]" 1
89 1 13 LYS H 1 13 LYS QD 3.500 2.800 7.500 4.345 3.206 4.913 . 0 0 "[ . ]" 1
90 1 13 LYS HA 1 13 LYS QG 2.800 . 3.800 2.770 2.506 3.027 . 0 0 "[ . ]" 1
91 1 13 LYS HA 1 13 LYS QD 2.800 . 3.800 3.012 2.245 3.496 . 0 0 "[ . ]" 1
92 1 13 LYS HA 1 13 LYS QE 2.800 . 3.800 2.514 2.104 3.351 . 0 0 "[ . ]" 1
93 1 14 HIS H 1 14 HIS HB2 2.800 . 2.800 2.894 2.870 2.910 0.110 6 0 "[ . ]" 1
94 1 14 HIS H 1 14 HIS HB3 3.500 2.800 5.500 3.689 3.683 3.699 . 0 0 "[ . ]" 1
95 1 14 HIS HB2 1 14 HIS HD2 2.800 . 2.800 2.856 2.854 2.861 0.061 5 0 "[ . ]" 1
96 1 14 HIS HB3 1 14 HIS HD2 2.800 . 2.800 2.831 2.826 2.833 0.033 7 0 "[ . ]" 1
97 1 15 LEU H 1 15 LEU QB 2.800 . 3.800 3.408 3.391 3.419 . 0 0 "[ . ]" 1
98 1 15 LEU H 1 15 LEU HG 5.000 3.500 5.000 4.789 4.756 4.858 . 0 0 "[ . ]" 1
99 1 15 LEU H 1 15 LEU QD 3.500 2.800 4.500 2.476 2.442 2.549 0.358 3 0 "[ . ]" 1
100 1 15 LEU HA 1 15 LEU HG 5.000 3.500 5.000 3.764 3.737 3.776 . 0 0 "[ . ]" 1
101 1 15 LEU HA 1 15 LEU QD 3.500 2.800 3.500 2.086 2.061 2.099 0.739 8 9 [****-**+*] 1
102 1 15 LEU MD1 1 15 LEU MD2 3.500 2.800 5.500 2.165 2.162 2.174 0.638 6 9 [*****+-**] 1
103 1 16 ASN H 1 16 ASN HB2 2.800 . 2.800 2.915 2.889 2.925 0.125 6 0 "[ . ]" 1
104 1 16 ASN H 1 16 ASN HB3 3.500 2.800 5.500 3.608 3.589 3.642 . 0 0 "[ . ]" 1
105 1 16 ASN HA 1 16 ASN HB2 2.800 . 2.800 2.480 2.466 2.501 . 0 0 "[ . ]" 1
106 1 16 ASN HA 1 16 ASN HB3 2.800 . 2.800 2.990 2.986 2.993 0.193 7 0 "[ . ]" 1
107 1 16 ASN HB3 1 16 ASN HD22 3.500 2.800 5.500 3.532 3.514 3.548 . 0 0 "[ . ]" 1
108 1 17 GLU H 1 17 GLU HB2 3.500 2.800 5.500 3.661 3.649 3.675 . 0 0 "[ . ]" 1
109 1 17 GLU H 1 17 GLU HB3 3.500 2.800 5.500 4.174 4.170 4.180 . 0 0 "[ . ]" 1
110 1 17 GLU H 1 17 GLU HG2 3.500 2.800 5.500 3.678 3.656 3.699 . 0 0 "[ . ]" 1
111 1 17 GLU H 1 17 GLU HG3 2.800 . 2.800 2.873 2.860 2.882 0.082 9 0 "[ . ]" 1
112 1 17 GLU HA 1 17 GLU HB2 2.800 . 2.800 2.987 2.986 2.989 0.189 7 0 "[ . ]" 1
113 1 17 GLU HA 1 17 GLU HB3 2.800 . 2.800 2.478 2.475 2.482 . 0 0 "[ . ]" 1
114 1 17 GLU HA 1 17 GLU HG2 2.800 . 2.800 2.557 2.554 2.560 . 0 0 "[ . ]" 1
115 1 17 GLU HA 1 17 GLU HG3 3.500 2.800 5.500 2.922 2.909 2.937 . 0 0 "[ . ]" 1
116 1 18 HIS H 1 18 HIS HB2 2.800 . 2.800 2.907 2.720 2.964 0.164 9 0 "[ . ]" 1
117 1 18 HIS H 1 18 HIS HB3 3.500 2.800 5.500 3.630 2.776 3.837 0.024 6 0 "[ . ]" 1
118 1 18 HIS HB2 1 18 HIS HD2 2.800 . 2.800 2.836 2.690 2.856 0.056 9 0 "[ . ]" 1
119 1 18 HIS HB3 1 18 HIS HD2 2.800 . 2.800 2.837 2.829 2.880 0.080 5 0 "[ . ]" 1
120 1 19 ALA H 1 19 ALA MB 2.800 . 3.800 2.986 2.801 3.104 . 0 0 "[ . ]" 1
121 1 20 HIS H 1 20 HIS HB2 2.800 . 2.800 2.464 2.448 2.486 . 0 0 "[ . ]" 1
122 1 20 HIS H 1 20 HIS HB3 2.800 . 2.800 2.713 2.653 2.816 0.016 7 0 "[ . ]" 1
123 1 20 HIS HB2 1 20 HIS HD2 2.800 . 2.800 2.853 2.832 2.875 0.075 7 0 "[ . ]" 1
124 1 20 HIS HB3 1 20 HIS HD2 2.800 . 2.800 2.820 2.804 2.839 0.039 9 0 "[ . ]" 1
125 1 2 ASP H 1 3 THR H 2.800 . 2.800 2.850 2.822 2.876 0.076 1 0 "[ . ]" 1
126 1 3 THR H 1 4 ARG H 2.800 . 2.800 2.965 2.812 3.100 0.300 5 0 "[ . ]" 1
127 1 4 ARG H 1 5 TYR H 2.800 . 2.800 2.912 2.846 2.990 0.190 6 0 "[ . ]" 1
128 1 5 TYR H 1 6 ASN H 2.800 . 2.800 2.722 2.393 2.969 0.169 7 0 "[ . ]" 1
129 1 6 ASN H 1 7 LYS H 2.800 . 2.800 2.368 2.003 3.189 0.389 8 0 "[ . ]" 1
130 1 7 LYS H 1 8 SER H 2.800 . 2.800 2.854 2.023 3.158 0.358 2 0 "[ . ]" 1
131 1 8 SER H 1 9 PHE H 5.000 3.500 5.000 3.631 3.394 4.522 0.106 2 0 "[ . ]" 1
132 1 9 PHE H 1 10 ILE H 3.500 2.800 3.500 3.013 2.669 3.460 0.131 4 0 "[ . ]" 1
133 1 10 ILE H 1 11 ASN H 3.500 2.800 3.500 3.238 3.101 3.554 0.054 8 0 "[ . ]" 1
134 1 11 ASN H 1 12 ASN H 3.500 2.800 3.500 3.391 3.349 3.518 0.018 4 0 "[ . ]" 1
135 1 12 ASN H 1 13 LYS H 3.500 2.800 3.500 2.978 2.936 3.015 . 0 0 "[ . ]" 1
136 1 13 LYS H 1 14 HIS H 2.800 . 2.800 2.802 2.646 2.846 0.046 3 0 "[ . ]" 1
137 1 14 HIS H 1 15 LEU H 3.500 2.800 3.500 2.998 2.956 3.064 . 0 0 "[ . ]" 1
138 1 15 LEU H 1 16 ASN H 3.500 2.800 3.500 2.779 2.756 2.794 0.044 7 0 "[ . ]" 1
139 1 16 ASN H 1 17 GLU H 3.500 2.800 3.500 2.854 2.809 2.907 . 0 0 "[ . ]" 1
140 1 17 GLU H 1 18 HIS H 3.500 2.800 3.500 2.778 2.763 2.792 0.037 6 0 "[ . ]" 1
141 1 18 HIS H 1 19 ALA H 3.500 2.800 3.500 3.247 3.026 3.510 0.010 9 0 "[ . ]" 1
142 1 19 ALA H 1 20 HIS H 3.500 2.800 3.500 3.477 3.205 3.566 0.066 4 0 "[ . ]" 1
143 1 1 SER HA 1 2 ASP H 2.800 . 2.800 2.837 2.806 2.858 0.058 9 0 "[ . ]" 1
144 1 2 ASP HA 1 3 THR H 2.800 . 2.800 2.445 2.347 2.545 . 0 0 "[ . ]" 1
145 1 3 THR HA 1 4 ARG H 2.800 . 2.800 2.568 2.260 3.043 0.243 4 0 "[ . ]" 1
146 1 4 ARG HA 1 5 TYR H 3.500 2.800 3.500 3.364 2.711 3.520 0.089 4 0 "[ . ]" 1
147 1 5 TYR HA 1 6 ASN H 2.800 . 2.800 2.864 2.604 3.023 0.223 2 0 "[ . ]" 1
148 1 6 ASN HA 1 7 LYS H 3.500 2.800 3.500 3.196 2.269 3.561 0.531 4 1 "[ +. ]" 1
149 1 7 LYS HA 1 8 SER H 3.500 2.800 3.500 3.030 2.548 3.608 0.252 3 0 "[ . ]" 1
150 1 8 SER HA 1 9 PHE H 3.500 2.800 3.500 2.733 2.336 3.616 0.464 4 0 "[ . ]" 1
151 1 9 PHE HA 1 10 ILE H 3.500 2.800 3.500 2.812 2.642 3.336 0.158 6 0 "[ . ]" 1
152 1 10 ILE HA 1 11 ASN H 3.500 2.800 3.500 2.576 2.364 2.645 0.436 7 0 "[ . ]" 1
153 1 11 ASN HA 1 12 ASN H 3.500 2.800 3.500 2.795 2.649 3.110 0.151 6 0 "[ . ]" 1
154 1 12 ASN HA 1 13 LYS H 3.500 2.800 3.500 2.737 2.712 2.756 0.088 8 0 "[ . ]" 1
155 1 13 LYS HA 1 14 HIS H 3.500 2.800 3.500 2.718 2.684 2.764 0.116 3 0 "[ . ]" 1
156 1 14 HIS HA 1 15 LEU H 3.500 2.800 3.500 2.768 2.759 2.781 0.041 2 0 "[ . ]" 1
157 1 15 LEU HA 1 16 ASN H 3.500 2.800 3.500 2.772 2.740 2.797 0.060 4 0 "[ . ]" 1
158 1 16 ASN HA 1 17 GLU H 3.500 2.800 3.500 2.766 2.749 2.796 0.051 6 0 "[ . ]" 1
159 1 17 GLU HA 1 18 HIS H 2.800 . 2.800 2.733 2.669 2.827 0.027 6 0 "[ . ]" 1
160 1 18 HIS HA 1 19 ALA H 2.800 . 2.800 2.439 2.083 3.148 0.348 5 0 "[ . ]" 1
161 1 19 ALA HA 1 20 HIS H 2.800 . 2.800 2.390 2.140 3.085 0.285 7 0 "[ . ]" 1
162 1 3 THR HA 1 5 TYR H 3.500 2.800 3.500 3.549 3.323 4.069 0.569 4 1 "[ +. ]" 1
163 1 4 ARG HA 1 6 ASN H 3.500 2.800 3.500 3.578 3.181 4.198 0.698 4 1 "[ +. ]" 1
164 1 5 TYR HA 1 7 LYS H 5.000 3.500 5.000 4.749 4.579 5.100 0.100 4 0 "[ . ]" 1
165 1 7 LYS HA 1 9 PHE H 5.000 3.500 5.000 5.063 4.895 5.277 0.277 4 0 "[ . ]" 1
166 1 8 SER HA 1 10 ILE H 5.000 3.500 5.000 4.593 3.774 4.933 . 0 0 "[ . ]" 1
167 1 10 ILE HA 1 12 ASN H 5.000 3.500 5.000 4.789 3.890 5.047 0.047 6 0 "[ . ]" 1
168 1 11 ASN HA 1 13 LYS H 5.000 3.500 5.000 4.962 4.855 5.043 0.043 7 0 "[ . ]" 1
169 1 12 ASN HA 1 14 HIS H 5.000 3.500 5.000 4.864 4.791 4.931 . 0 0 "[ . ]" 1
170 1 7 LYS HA 1 10 ILE H 5.000 3.500 5.000 4.611 3.341 5.108 0.159 8 0 "[ . ]" 1
171 1 10 ILE HA 1 13 LYS H 5.000 3.500 5.000 4.930 4.603 5.036 0.036 8 0 "[ . ]" 1
172 1 13 LYS HA 1 16 ASN H 3.500 3.500 4.500 4.638 4.598 4.655 0.155 6 0 "[ . ]" 1
173 1 14 HIS HA 1 17 GLU H 3.500 3.500 4.500 4.697 4.686 4.716 0.216 8 0 "[ . ]" 1
174 1 15 LEU HA 1 18 HIS H 3.500 3.500 4.500 4.670 4.616 4.717 0.217 7 0 "[ . ]" 1
175 1 12 ASN HA 1 15 LEU H 3.500 3.500 4.500 4.668 4.647 4.719 0.219 7 0 "[ . ]" 1
176 1 3 THR HA 1 7 LYS H 3.500 3.500 4.500 4.460 3.564 4.808 0.308 6 0 "[ . ]" 1
177 1 4 ARG HA 1 8 SER H 3.500 3.500 5.000 5.151 5.031 5.388 0.388 7 0 "[ . ]" 1
178 1 7 LYS HA 1 11 ASN H 3.500 3.500 5.000 4.648 3.345 5.080 0.155 4 0 "[ . ]" 1
179 1 10 ILE HA 1 14 HIS H 3.500 3.500 5.000 5.123 5.021 5.284 0.284 8 0 "[ . ]" 1
180 1 8 SER HA 1 12 ASN H 3.500 3.500 5.000 4.990 4.230 5.643 0.643 4 2 "[ +. - ]" 1
181 1 9 PHE HA 1 13 LYS H 3.500 3.500 5.000 4.827 4.104 5.123 0.123 2 0 "[ . ]" 1
182 1 12 ASN HA 1 16 ASN H 5.000 3.500 5.000 5.025 4.985 5.083 0.083 8 0 "[ . ]" 1
183 1 15 LEU HA 1 19 ALA H 5.000 3.500 5.000 4.974 4.778 5.079 0.079 6 0 "[ . ]" 1
184 1 11 ASN HA 1 15 LEU H 5.000 3.500 5.000 5.044 4.858 5.149 0.149 6 0 "[ . ]" 1
185 1 7 LYS QB 1 10 ILE HA 5.000 3.500 5.000 4.017 3.285 5.159 0.215 5 0 "[ . ]" 1
186 1 14 HIS QB 1 17 GLU HA 5.000 3.500 5.000 2.970 2.904 3.028 0.596 4 7 "[* -+**** ]" 1
187 1 6 ASN QB 1 9 PHE HA 5.000 3.500 5.000 4.720 4.441 5.194 0.194 8 0 "[ . ]" 1
188 1 15 LEU QB 1 18 HIS HA 3.500 2.800 5.000 3.127 2.632 4.518 0.168 9 0 "[ . ]" 1
189 1 3 THR MG 1 6 ASN HA 5.000 3.500 5.000 4.078 3.922 4.283 . 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 3
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 8.611
_Distance_constraint_stats_list.Viol_max 0.678
_Distance_constraint_stats_list.Viol_rms 0.1356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0354
_Distance_constraint_stats_list.Viol_average_violations_only 0.3189
_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 SER 0.957 0.678 7 1 "[ . + ]"
1 11 ASN 0.000 0.000 . 0 "[ . ]"
1 12 ASN 0.957 0.678 7 1 "[ . + ]"
1 13 LYS 0.000 0.000 . 0 "[ . ]"
1 15 LEU 0.000 0.000 . 0 "[ . ]"
1 17 GLU 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 8 SER O 1 12 ASN H . . 2.500 2.382 2.096 3.178 0.678 7 1 "[ . + ]" 2
2 1 11 ASN O 1 15 LEU H . . 2.500 2.052 2.001 2.097 . 0 0 "[ . ]" 2
3 1 13 LYS O 1 17 GLU H . . 2.500 2.136 2.032 2.208 . 0 0 "[ . ]" 2
stop_
save_
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