NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563841 |
2m9f   |
19292 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m9f
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 222
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 129.730
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0584
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 TRP 0.757 0.062 12 0 "[ . 1 . 2]"
1 7 GLU 0.220 0.052 12 0 "[ . 1 . 2]"
1 8 LYS 0.179 0.052 12 0 "[ . 1 . 2]"
1 9 ARG 2.176 0.174 9 0 "[ . 1 . 2]"
1 10 MET 0.025 0.019 1 0 "[ . 1 . 2]"
1 11 PHE 0.016 0.016 17 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.011 0.011 17 0 "[ . 1 . 2]"
1 14 GLY 0.011 0.011 17 0 "[ . 1 . 2]"
1 15 THR 0.016 0.016 17 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.457 0.059 2 0 "[ . 1 . 2]"
1 20 ASN 0.369 0.039 14 0 "[ . 1 . 2]"
1 21 HIS 0.034 0.024 4 0 "[ . 1 . 2]"
1 22 ILE 0.034 0.024 4 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.307 0.048 15 0 "[ . 1 . 2]"
1 25 ALA 0.369 0.039 14 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PRO 2.531 0.319 4 0 "[ . 1 . 2]"
1 32 SER 2.572 0.319 4 0 "[ . 1 . 2]"
1 33 GLY 0.041 0.041 15 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 6 TRP H 1 6 TRP HB2 . . 3.500 2.319 2.117 2.385 . 0 0 "[ . 1 . 2]" 1
2 1 6 TRP H 1 6 TRP HB3 . . 3.500 3.484 2.776 3.562 0.062 12 0 "[ . 1 . 2]" 1
3 1 8 LYS H 1 8 LYS HB2 . . 4.000 3.172 2.317 3.795 . 0 0 "[ . 1 . 2]" 1
4 1 8 LYS H 1 8 LYS HB3 . . 3.500 2.440 2.074 2.865 . 0 0 "[ . 1 . 2]" 1
5 1 10 MET H 1 10 MET HB2 . . 4.000 3.524 2.757 4.019 0.019 1 0 "[ . 1 . 2]" 1
6 1 11 PHE H 1 11 PHE HB2 . . 4.000 2.301 2.244 2.389 . 0 0 "[ . 1 . 2]" 1
7 1 11 PHE H 1 11 PHE HB3 . . 4.000 3.544 3.510 3.600 . 0 0 "[ . 1 . 2]" 1
8 1 15 THR H 1 15 THR HB . . 3.500 2.703 2.474 3.018 . 0 0 "[ . 1 . 2]" 1
9 1 19 PHE H 1 19 PHE HB3 . . 4.000 2.435 2.340 2.558 . 0 0 "[ . 1 . 2]" 1
10 1 19 PHE H 1 19 PHE HB2 . . 4.000 2.924 2.765 3.036 . 0 0 "[ . 1 . 2]" 1
11 1 20 ASN H 1 20 ASN HB2 . . 4.000 2.590 2.447 2.786 . 0 0 "[ . 1 . 2]" 1
12 1 20 ASN H 1 20 ASN HB3 . . 4.000 2.511 2.442 2.638 . 0 0 "[ . 1 . 2]" 1
13 1 22 ILE H 1 22 ILE HB . . 3.500 2.611 2.477 2.806 . 0 0 "[ . 1 . 2]" 1
14 1 26 SER H 1 26 SER HB2 . . 4.000 3.810 3.628 3.960 . 0 0 "[ . 1 . 2]" 1
15 1 26 SER H 1 26 SER HB3 . . 4.000 3.230 2.855 3.631 . 0 0 "[ . 1 . 2]" 1
16 1 28 PHE H 1 28 PHE HB2 . . 4.000 2.427 2.331 2.584 . 0 0 "[ . 1 . 2]" 1
17 1 28 PHE H 1 28 PHE HB3 . . 4.000 3.598 3.550 3.744 . 0 0 "[ . 1 . 2]" 1
18 1 9 ARG H 1 9 ARG HG2 . . 4.500 4.084 3.113 4.674 0.174 9 0 "[ . 1 . 2]" 1
19 1 9 ARG H 1 9 ARG HG3 . . 4.500 4.481 4.324 4.562 0.062 4 0 "[ . 1 . 2]" 1
20 1 11 PHE H 1 11 PHE QD . . 4.000 2.937 2.713 3.110 . 0 0 "[ . 1 . 2]" 1
21 1 11 PHE HA 1 11 PHE QD . . 3.500 2.510 2.440 2.655 . 0 0 "[ . 1 . 2]" 1
22 1 16 VAL H 1 16 VAL MG2 . . 4.500 2.739 2.098 2.949 . 0 0 "[ . 1 . 2]" 1
23 1 17 TYR H 1 17 TYR QD . . 4.000 2.815 2.670 2.909 . 0 0 "[ . 1 . 2]" 1
24 1 17 TYR H 1 17 TYR QE . . 5.000 4.417 4.302 4.505 . 0 0 "[ . 1 . 2]" 1
25 1 17 TYR HB3 1 17 TYR QD . . 3.500 2.422 2.377 2.468 . 0 0 "[ . 1 . 2]" 1
26 1 18 TYR H 1 18 TYR QD . . 4.000 2.538 2.412 2.813 . 0 0 "[ . 1 . 2]" 1
27 1 18 TYR H 1 18 TYR QE . . 5.000 4.574 4.499 4.677 . 0 0 "[ . 1 . 2]" 1
28 1 18 TYR HA 1 18 TYR QD . . 3.500 3.007 2.487 3.163 . 0 0 "[ . 1 . 2]" 1
29 1 18 TYR HA 1 18 TYR QE . . 5.600 4.455 4.267 4.567 . 0 0 "[ . 1 . 2]" 1
30 1 19 PHE H 1 19 PHE QD . . 5.000 4.192 4.096 4.309 . 0 0 "[ . 1 . 2]" 1
31 1 28 PHE H 1 28 PHE QD . . 4.000 2.787 2.589 3.141 . 0 0 "[ . 1 . 2]" 1
32 1 28 PHE HA 1 28 PHE QE . . 5.000 4.460 4.333 4.492 . 0 0 "[ . 1 . 2]" 1
33 1 28 PHE HB2 1 28 PHE QE . . 5.000 4.458 4.446 4.464 . 0 0 "[ . 1 . 2]" 1
34 1 28 PHE HB3 1 28 PHE QE . . 5.000 4.471 4.461 4.485 . 0 0 "[ . 1 . 2]" 1
35 1 6 TRP H 1 7 GLU H . . 5.000 4.503 4.334 4.624 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLU H 1 8 LYS H . . 4.500 4.483 4.386 4.552 0.052 12 0 "[ . 1 . 2]" 1
37 1 8 LYS H 1 9 ARG H . . 5.000 4.636 4.498 4.751 . 0 0 "[ . 1 . 2]" 1
38 1 9 ARG H 1 10 MET H . . 5.000 4.428 4.374 4.478 . 0 0 "[ . 1 . 2]" 1
39 1 13 ASN H 1 14 GLY H . . 4.500 2.658 2.378 3.151 . 0 0 "[ . 1 . 2]" 1
40 1 14 GLY H 1 15 THR H . . 4.000 2.591 2.425 2.926 . 0 0 "[ . 1 . 2]" 1
41 1 15 THR H 1 16 VAL H . . 5.000 4.361 4.128 4.542 . 0 0 "[ . 1 . 2]" 1
42 1 17 TYR H 1 18 TYR H . . 5.000 4.364 4.295 4.393 . 0 0 "[ . 1 . 2]" 1
43 1 19 PHE H 1 20 ASN H . . 5.000 4.350 4.236 4.501 . 0 0 "[ . 1 . 2]" 1
44 1 25 ALA H 1 26 SER H . . 5.000 4.706 4.644 4.758 . 0 0 "[ . 1 . 2]" 1
45 1 27 GLN H 1 28 PHE H . . 5.000 4.385 4.179 4.491 . 0 0 "[ . 1 . 2]" 1
46 1 28 PHE H 1 29 GLU H . . 4.000 2.576 1.927 2.846 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLY HA3 1 6 TRP H . . 4.000 3.246 2.894 3.443 . 0 0 "[ . 1 . 2]" 1
48 1 6 TRP HA 1 7 GLU H . . 3.000 2.203 2.135 2.283 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLU HA 1 8 LYS H . . 3.000 2.336 2.189 2.531 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS HA 1 9 ARG H . . 3.000 2.192 2.106 2.295 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG HA 1 10 MET H . . 3.000 2.532 2.468 2.618 . 0 0 "[ . 1 . 2]" 1
52 1 10 MET HA 1 11 PHE H . . 3.000 2.161 2.100 2.260 . 0 0 "[ . 1 . 2]" 1
53 1 11 PHE HA 1 12 ALA H . . 4.000 2.327 2.222 2.408 . 0 0 "[ . 1 . 2]" 1
54 1 12 ALA HA 1 13 ASN H . . 4.500 3.477 3.384 3.563 . 0 0 "[ . 1 . 2]" 1
55 1 13 ASN HA 1 14 GLY H . . 4.000 3.337 3.134 3.475 . 0 0 "[ . 1 . 2]" 1
56 1 14 GLY HA2 1 15 THR H . . 4.000 2.991 2.573 3.274 . 0 0 "[ . 1 . 2]" 1
57 1 15 THR HA 1 16 VAL H . . 3.000 2.189 2.128 2.271 . 0 0 "[ . 1 . 2]" 1
58 1 16 VAL HA 1 17 TYR H . . 3.000 2.168 2.098 2.214 . 0 0 "[ . 1 . 2]" 1
59 1 17 TYR HA 1 18 TYR H . . 3.000 2.540 2.433 2.672 . 0 0 "[ . 1 . 2]" 1
60 1 18 TYR HA 1 19 PHE H . . 3.000 2.129 2.073 2.179 . 0 0 "[ . 1 . 2]" 1
61 1 19 PHE HA 1 20 ASN H . . 3.000 2.166 2.089 2.241 . 0 0 "[ . 1 . 2]" 1
62 1 21 HIS HA 1 22 ILE H . . 4.000 3.198 2.892 3.355 . 0 0 "[ . 1 . 2]" 1
63 1 22 ILE HA 1 23 THR H . . 4.000 3.514 3.467 3.628 . 0 0 "[ . 1 . 2]" 1
64 1 24 ASN HA 1 25 ALA H . . 4.000 3.257 3.123 3.359 . 0 0 "[ . 1 . 2]" 1
65 1 25 ALA HA 1 26 SER H . . 3.000 2.336 2.214 2.498 . 0 0 "[ . 1 . 2]" 1
66 1 26 SER HA 1 27 GLN H . . 3.000 2.218 2.145 2.264 . 0 0 "[ . 1 . 2]" 1
67 1 27 GLN HA 1 28 PHE H . . 3.000 2.268 2.181 2.436 . 0 0 "[ . 1 . 2]" 1
68 1 28 PHE HA 1 29 GLU H . . 4.000 3.400 3.114 3.599 . 0 0 "[ . 1 . 2]" 1
69 1 29 GLU HA 1 30 ARG H . . 3.000 2.201 2.062 2.416 . 0 0 "[ . 1 . 2]" 1
70 1 31 PRO HA 1 32 SER H . . 3.000 2.734 2.049 3.319 0.319 4 0 "[ . 1 . 2]" 1
71 1 32 SER HA 1 33 GLY H . . 3.500 2.883 2.280 3.541 0.041 15 0 "[ . 1 . 2]" 1
72 1 9 ARG QB 1 10 MET H . . 5.000 2.774 1.979 3.387 . 0 0 "[ . 1 . 2]" 1
73 1 10 MET HB2 1 11 PHE H . . 4.500 3.778 2.920 4.497 . 0 0 "[ . 1 . 2]" 1
74 1 10 MET HB3 1 11 PHE H . . 4.500 4.075 3.313 4.346 . 0 0 "[ . 1 . 2]" 1
75 1 11 PHE HB2 1 12 ALA H . . 4.500 4.050 3.805 4.293 . 0 0 "[ . 1 . 2]" 1
76 1 11 PHE HB3 1 12 ALA H . . 4.500 2.911 2.594 3.349 . 0 0 "[ . 1 . 2]" 1
77 1 12 ALA MB 1 13 ASN H . . 5.000 3.018 2.783 3.251 . 0 0 "[ . 1 . 2]" 1
78 1 13 ASN HB2 1 14 GLY H . . 4.500 4.344 3.253 4.511 0.011 17 0 "[ . 1 . 2]" 1
79 1 13 ASN HB3 1 14 GLY H . . 5.000 4.430 3.267 4.631 . 0 0 "[ . 1 . 2]" 1
80 1 15 THR HB 1 16 VAL H . . 4.500 4.323 4.257 4.470 . 0 0 "[ . 1 . 2]" 1
81 1 16 VAL HB 1 17 TYR H . . 4.500 4.094 2.320 4.301 . 0 0 "[ . 1 . 2]" 1
82 1 18 TYR HB2 1 19 PHE H . . 4.500 4.143 3.971 4.401 . 0 0 "[ . 1 . 2]" 1
83 1 19 PHE HB2 1 20 ASN H . . 4.500 4.311 4.165 4.446 . 0 0 "[ . 1 . 2]" 1
84 1 26 SER QB 1 27 GLN H . . 4.000 3.087 2.713 3.383 . 0 0 "[ . 1 . 2]" 1
85 1 26 SER HB3 1 27 GLN H . . 4.500 4.164 3.633 4.374 . 0 0 "[ . 1 . 2]" 1
86 1 31 PRO HB3 1 32 SER H . . 4.000 3.419 2.518 4.220 0.220 14 0 "[ . 1 . 2]" 1
87 1 31 PRO HB2 1 32 SER H . . 4.000 2.722 1.798 4.136 0.136 14 0 "[ . 1 . 2]" 1
88 1 8 LYS QG 1 9 ARG H . . 4.500 3.496 2.440 4.099 . 0 0 "[ . 1 . 2]" 1
89 1 11 PHE QD 1 12 ALA H . . 5.000 3.562 3.258 3.961 . 0 0 "[ . 1 . 2]" 1
90 1 10 MET HA 1 11 PHE QD . . 5.000 4.287 4.057 4.487 . 0 0 "[ . 1 . 2]" 1
91 1 15 THR MG 1 16 VAL H . . 5.000 2.932 2.621 3.452 . 0 0 "[ . 1 . 2]" 1
92 1 15 THR HA 1 16 VAL MG2 . . 5.000 3.933 3.719 4.163 . 0 0 "[ . 1 . 2]" 1
93 1 16 VAL MG1 1 17 TYR H . . 5.000 2.502 2.350 3.485 . 0 0 "[ . 1 . 2]" 1
94 1 16 VAL MG2 1 17 TYR H . . 4.500 3.540 3.408 3.685 . 0 0 "[ . 1 . 2]" 1
95 1 16 VAL HA 1 17 TYR QD . . 4.000 3.094 2.737 3.496 . 0 0 "[ . 1 . 2]" 1
96 1 17 TYR QD 1 18 TYR HA . . 4.500 3.904 3.690 4.049 . 0 0 "[ . 1 . 2]" 1
97 1 18 TYR QD 1 19 PHE H . . 5.000 4.041 3.680 4.238 . 0 0 "[ . 1 . 2]" 1
98 1 21 HIS HD2 1 22 ILE H . . 4.500 3.977 2.861 4.350 . 0 0 "[ . 1 . 2]" 1
99 1 21 HIS HD2 1 22 ILE HA . . 4.500 4.022 3.463 4.524 0.024 4 0 "[ . 1 . 2]" 1
100 1 22 ILE MG 1 23 THR HA . . 5.000 4.084 3.787 4.177 . 0 0 "[ . 1 . 2]" 1
101 1 27 GLN QG 1 28 PHE H . . 5.000 3.557 2.353 4.522 . 0 0 "[ . 1 . 2]" 1
102 1 28 PHE QD 1 29 GLU H . . 5.400 4.655 4.181 4.846 . 0 0 "[ . 1 . 2]" 1
103 1 31 PRO HG2 1 32 SER H . . 5.000 4.237 2.820 5.069 0.069 13 0 "[ . 1 . 2]" 1
104 1 11 PHE H 1 17 TYR H . . 5.400 4.840 4.669 5.068 . 0 0 "[ . 1 . 2]" 1
105 1 12 ALA HA 1 14 GLY H . . 4.500 3.468 3.280 3.646 . 0 0 "[ . 1 . 2]" 1
106 1 19 PHE HA 1 26 SER HA . . 4.000 2.336 2.220 2.445 . 0 0 "[ . 1 . 2]" 1
107 1 7 GLU HB2 1 19 PHE H . . 5.400 4.981 4.278 5.438 0.038 8 0 "[ . 1 . 2]" 1
108 1 9 ARG H 1 16 VAL MG1 . . 5.000 3.454 3.162 4.243 . 0 0 "[ . 1 . 2]" 1
109 1 9 ARG H 1 16 VAL MG2 . . 5.600 4.704 4.680 4.825 . 0 0 "[ . 1 . 2]" 1
110 1 9 ARG H 1 17 TYR QD . . 5.000 4.486 4.416 4.570 . 0 0 "[ . 1 . 2]" 1
111 1 9 ARG H 1 18 TYR QD . . 5.000 4.460 4.298 4.525 . 0 0 "[ . 1 . 2]" 1
112 1 9 ARG H 1 18 TYR QE . . 5.400 4.798 4.573 4.896 . 0 0 "[ . 1 . 2]" 1
113 1 10 MET HA 1 16 VAL MG1 . . 5.600 4.066 2.381 4.301 . 0 0 "[ . 1 . 2]" 1
114 1 10 MET HA 1 16 VAL MG2 . . 5.000 3.251 2.892 4.392 . 0 0 "[ . 1 . 2]" 1
115 1 10 MET HA 1 17 TYR QD . . 4.000 3.038 2.820 3.496 . 0 0 "[ . 1 . 2]" 1
116 1 10 MET H 1 17 TYR QE . . 4.500 3.522 3.292 3.750 . 0 0 "[ . 1 . 2]" 1
117 1 10 MET HA 1 17 TYR QE . . 4.000 3.154 2.904 3.569 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE H 1 15 THR HB . . 5.000 3.497 3.218 3.851 . 0 0 "[ . 1 . 2]" 1
119 1 11 PHE H 1 17 TYR QD . . 4.500 3.193 2.907 3.433 . 0 0 "[ . 1 . 2]" 1
120 1 11 PHE H 1 17 TYR QE . . 4.000 2.725 2.553 2.873 . 0 0 "[ . 1 . 2]" 1
121 1 11 PHE HA 1 17 TYR QE . . 4.000 3.100 2.742 3.386 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE HB3 1 13 ASN H . . 4.500 2.721 2.338 3.075 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE HB3 1 15 THR H . . 4.500 3.824 3.603 4.332 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE QD 1 15 THR HA . . 5.000 4.517 4.490 4.539 . 0 0 "[ . 1 . 2]" 1
125 1 12 ALA MB 1 14 GLY H . . 5.600 4.360 4.199 4.546 . 0 0 "[ . 1 . 2]" 1
126 1 15 THR H 1 17 TYR QE . . 6.000 5.415 5.375 5.462 . 0 0 "[ . 1 . 2]" 1
127 1 17 TYR QD 1 18 TYR H . . 4.000 3.177 2.824 3.422 . 0 0 "[ . 1 . 2]" 1
128 1 17 TYR QD 1 19 PHE HA . . 4.500 3.594 3.458 3.842 . 0 0 "[ . 1 . 2]" 1
129 1 17 TYR QD 1 26 SER HA . . 4.000 3.367 3.029 3.643 . 0 0 "[ . 1 . 2]" 1
130 1 17 TYR QD 1 27 GLN H . . 4.000 3.243 2.959 3.571 . 0 0 "[ . 1 . 2]" 1
131 1 17 TYR QE 1 19 PHE H . . 5.500 4.874 4.704 4.934 . 0 0 "[ . 1 . 2]" 1
132 1 17 TYR QE 1 19 PHE HA . . 4.500 3.888 3.590 4.032 . 0 0 "[ . 1 . 2]" 1
133 1 19 PHE HA 1 26 SER HB2 . . 4.500 3.935 3.542 4.223 . 0 0 "[ . 1 . 2]" 1
134 1 19 PHE HA 1 26 SER HB3 . . 4.500 3.420 2.348 3.765 . 0 0 "[ . 1 . 2]" 1
135 1 19 PHE HB2 1 26 SER HA . . 4.500 4.037 3.724 4.381 . 0 0 "[ . 1 . 2]" 1
136 1 19 PHE HZ 1 24 ASN H . . 4.500 4.494 4.299 4.548 0.048 15 0 "[ . 1 . 2]" 1
137 1 9 ARG QB 1 17 TYR QD . . 5.000 3.095 2.977 3.273 . 0 0 "[ . 1 . 2]" 1
138 1 9 ARG QB 1 17 TYR QE . . 5.000 2.926 2.669 3.394 . 0 0 "[ . 1 . 2]" 1
139 1 9 ARG QB 1 19 PHE QD . . 6.000 4.291 3.784 4.773 . 0 0 "[ . 1 . 2]" 1
140 1 9 ARG HG2 1 17 TYR QD . . 4.500 4.045 4.017 4.081 . 0 0 "[ . 1 . 2]" 1
141 1 9 ARG HG2 1 17 TYR QE . . 4.000 2.994 2.439 3.622 . 0 0 "[ . 1 . 2]" 1
142 1 9 ARG HG3 1 17 TYR QE . . 4.000 2.960 2.389 3.606 . 0 0 "[ . 1 . 2]" 1
143 1 9 ARG HG2 1 19 PHE QD . . 5.000 3.821 3.214 4.286 . 0 0 "[ . 1 . 2]" 1
144 1 9 ARG HD2 1 17 TYR QE . . 5.000 4.392 4.005 4.528 . 0 0 "[ . 1 . 2]" 1
145 1 9 ARG HD3 1 17 TYR QE . . 5.600 4.846 4.463 5.066 . 0 0 "[ . 1 . 2]" 1
146 1 11 PHE QD 1 17 TYR QD . . 4.000 2.689 2.603 2.837 . 0 0 "[ . 1 . 2]" 1
147 1 11 PHE HB2 1 15 THR HB . . 4.000 2.225 2.058 2.627 . 0 0 "[ . 1 . 2]" 1
148 1 11 PHE HB3 1 15 THR HB . . 4.000 3.678 3.503 4.016 0.016 17 0 "[ . 1 . 2]" 1
149 1 11 PHE QD 1 15 THR HB . . 3.500 2.148 2.056 2.289 . 0 0 "[ . 1 . 2]" 1
150 1 11 PHE QD 1 15 THR MG . . 5.000 2.601 2.424 2.746 . 0 0 "[ . 1 . 2]" 1
151 1 11 PHE QD 1 17 TYR HB3 . . 4.500 4.036 3.911 4.068 . 0 0 "[ . 1 . 2]" 1
152 1 11 PHE QD 1 17 TYR QE . . 4.000 3.077 2.936 3.185 . 0 0 "[ . 1 . 2]" 1
153 1 11 PHE QD 1 28 PHE QE . . 4.000 2.955 2.676 3.193 . 0 0 "[ . 1 . 2]" 1
154 1 11 PHE QE 1 15 THR HB . . 5.000 4.290 4.184 4.428 . 0 0 "[ . 1 . 2]" 1
155 1 11 PHE QE 1 15 THR MG . . 5.000 3.530 3.298 3.717 . 0 0 "[ . 1 . 2]" 1
156 1 11 PHE QE 1 17 TYR QE . . 5.000 3.549 3.466 3.646 . 0 0 "[ . 1 . 2]" 1
157 1 11 PHE QE 1 28 PHE QD . . 5.600 4.206 4.037 4.386 . 0 0 "[ . 1 . 2]" 1
158 1 11 PHE HZ 1 28 PHE QE . . 5.000 4.425 4.246 4.489 . 0 0 "[ . 1 . 2]" 1
159 1 11 PHE HZ 1 28 PHE HZ . . 5.000 4.003 3.462 4.435 . 0 0 "[ . 1 . 2]" 1
160 1 15 THR MG 1 17 TYR QD . . 5.600 3.586 3.176 3.824 . 0 0 "[ . 1 . 2]" 1
161 1 15 THR MG 1 28 PHE QD . . 5.000 3.106 2.680 3.714 . 0 0 "[ . 1 . 2]" 1
162 1 15 THR MG 1 28 PHE QE . . 5.000 2.197 2.124 2.316 . 0 0 "[ . 1 . 2]" 1
163 1 15 THR MG 1 28 PHE HZ . . 5.600 3.666 3.409 4.028 . 0 0 "[ . 1 . 2]" 1
164 1 17 TYR HB2 1 28 PHE QD . . 4.000 3.512 3.263 3.591 . 0 0 "[ . 1 . 2]" 1
165 1 17 TYR HB3 1 28 PHE QD . . 4.000 2.496 2.386 2.578 . 0 0 "[ . 1 . 2]" 1
166 1 17 TYR HB3 1 28 PHE QE . . 4.000 2.766 2.498 3.177 . 0 0 "[ . 1 . 2]" 1
167 1 17 TYR QD 1 19 PHE HB3 . . 5.600 4.543 4.385 4.735 . 0 0 "[ . 1 . 2]" 1
168 1 17 TYR QD 1 26 SER QB . . 4.000 2.488 2.281 2.689 . 0 0 "[ . 1 . 2]" 1
169 1 17 TYR QD 1 26 SER HB3 . . 4.000 3.573 3.236 3.616 . 0 0 "[ . 1 . 2]" 1
170 1 17 TYR QD 1 28 PHE QD . . 5.400 4.238 3.975 4.337 . 0 0 "[ . 1 . 2]" 1
171 1 17 TYR QD 1 28 PHE QE . . 4.500 3.556 3.401 3.599 . 0 0 "[ . 1 . 2]" 1
172 1 17 TYR QE 1 19 PHE QD . . 4.000 2.378 2.213 2.614 . 0 0 "[ . 1 . 2]" 1
173 1 17 TYR QE 1 19 PHE QE . . 5.400 4.298 4.163 4.344 . 0 0 "[ . 1 . 2]" 1
174 1 17 TYR QE 1 19 PHE HB3 . . 4.500 3.930 3.689 4.053 . 0 0 "[ . 1 . 2]" 1
175 1 17 TYR QE 1 19 PHE HB2 . . 4.000 2.290 2.118 2.369 . 0 0 "[ . 1 . 2]" 1
176 1 17 TYR QE 1 26 SER QB . . 4.500 2.813 2.314 3.262 . 0 0 "[ . 1 . 2]" 1
177 1 17 TYR QE 1 26 SER HB3 . . 4.000 3.158 2.655 3.595 . 0 0 "[ . 1 . 2]" 1
178 1 19 PHE QD 1 21 HIS HB3 . . 4.000 2.580 2.276 2.979 . 0 0 "[ . 1 . 2]" 1
179 1 19 PHE QD 1 21 HIS HB2 . . 4.500 4.008 3.908 4.042 . 0 0 "[ . 1 . 2]" 1
180 1 19 PHE QD 1 26 SER HB2 . . 4.000 3.504 3.143 3.598 . 0 0 "[ . 1 . 2]" 1
181 1 19 PHE QD 1 26 SER HB3 . . 4.000 2.314 2.066 2.552 . 0 0 "[ . 1 . 2]" 1
182 1 19 PHE QE 1 21 HIS HB3 . . 4.000 3.100 2.387 3.586 . 0 0 "[ . 1 . 2]" 1
183 1 19 PHE QE 1 21 HIS HB2 . . 4.000 3.505 3.149 3.618 . 0 0 "[ . 1 . 2]" 1
184 1 19 PHE QE 1 26 SER HB2 . . 6.000 5.285 4.998 5.388 . 0 0 "[ . 1 . 2]" 1
185 1 19 PHE QE 1 26 SER HB3 . . 4.500 3.759 3.540 4.035 . 0 0 "[ . 1 . 2]" 1
186 1 7 GLU H 1 19 PHE H . . 4.000 2.678 2.386 2.969 . 0 0 "[ . 1 . 2]" 1
187 1 7 GLU H 1 20 ASN HA . . 4.000 3.541 3.387 3.686 . 0 0 "[ . 1 . 2]" 1
188 1 8 LYS HA 1 19 PHE H . . 4.500 3.868 3.585 4.122 . 0 0 "[ . 1 . 2]" 1
189 1 9 ARG H 1 17 TYR H . . 4.000 2.979 2.782 3.165 . 0 0 "[ . 1 . 2]" 1
190 1 9 ARG H 1 18 TYR HA . . 4.000 3.034 2.775 3.358 . 0 0 "[ . 1 . 2]" 1
191 1 9 ARG H 1 19 PHE H . . 4.500 4.280 3.874 4.559 0.059 2 0 "[ . 1 . 2]" 1
192 1 18 TYR H 1 27 GLN H . . 4.000 3.102 2.903 3.260 . 0 0 "[ . 1 . 2]" 1
193 1 19 PHE HA 1 27 GLN H . . 4.000 3.725 3.522 3.822 . 0 0 "[ . 1 . 2]" 1
194 1 20 ASN H 1 26 SER HA . . 4.000 3.376 3.124 3.578 . 0 0 "[ . 1 . 2]" 1
195 1 5 GLY H 1 22 ILE MD . . 5.600 4.114 3.265 4.680 . 0 0 "[ . 1 . 2]" 1
196 1 5 GLY HA2 1 22 ILE MD . . 5.000 2.832 2.425 3.428 . 0 0 "[ . 1 . 2]" 1
197 1 5 GLY HA3 1 22 ILE MD . . 5.000 2.459 2.163 3.567 . 0 0 "[ . 1 . 2]" 1
198 1 2 LEU MD1 1 6 TRP H . . 6.000 4.110 3.332 4.996 . 0 0 "[ . 1 . 2]" 1
199 1 2 LEU MD1 1 6 TRP HA . . 6.000 4.462 3.935 5.042 . 0 0 "[ . 1 . 2]" 1
200 1 2 LEU MD1 1 7 GLU HA . . 6.000 3.611 2.080 4.733 . 0 0 "[ . 1 . 2]" 1
201 1 8 LYS H 1 18 TYR QD . . 4.500 3.553 2.858 4.069 . 0 0 "[ . 1 . 2]" 1
202 1 20 ASN H 1 25 ALA MB . . 5.600 3.470 3.338 3.689 . 0 0 "[ . 1 . 2]" 1
203 1 20 ASN HB2 1 25 ALA H . . 4.000 4.006 3.884 4.039 0.039 14 0 "[ . 1 . 2]" 1
204 1 20 ASN HB3 1 25 ALA H . . 4.000 2.407 2.343 2.464 . 0 0 "[ . 1 . 2]" 1
205 1 18 TYR QD 1 30 ARG H . . 5.600 4.796 4.445 5.037 . 0 0 "[ . 1 . 2]" 1
206 1 2 LEU HG 1 18 TYR QE . . 5.600 4.933 3.562 5.142 . 0 0 "[ . 1 . 2]" 1
207 1 2 LEU MD2 1 18 TYR QD . . 5.000 2.719 2.230 3.733 . 0 0 "[ . 1 . 2]" 1
208 1 2 LEU MD2 1 18 TYR QE . . 5.500 3.170 2.280 3.971 . 0 0 "[ . 1 . 2]" 1
209 1 2 LEU MD1 1 6 TRP HB3 . . 5.000 2.893 2.137 4.028 . 0 0 "[ . 1 . 2]" 1
210 1 2 LEU MD1 1 18 TYR QD . . 4.500 2.586 2.029 3.385 . 0 0 "[ . 1 . 2]" 1
211 1 2 LEU MD1 1 18 TYR QE . . 5.600 3.396 2.273 4.029 . 0 0 "[ . 1 . 2]" 1
212 1 18 TYR QD 1 30 ARG QB . . 5.000 3.724 2.835 4.056 . 0 0 "[ . 1 . 2]" 1
213 1 18 TYR QE 1 30 ARG QB . . 5.000 2.505 2.032 3.650 . 0 0 "[ . 1 . 2]" 1
214 1 18 TYR QE 1 30 ARG HG3 . . 4.500 3.545 2.150 4.107 . 0 0 "[ . 1 . 2]" 1
215 1 18 TYR QD 1 31 PRO HG3 . . 5.000 4.113 3.704 4.510 . 0 0 "[ . 1 . 2]" 1
216 1 18 TYR QD 1 31 PRO HG2 . . 5.400 4.500 3.656 4.870 . 0 0 "[ . 1 . 2]" 1
217 1 18 TYR QE 1 31 PRO HG3 . . 6.000 3.886 2.869 5.367 . 0 0 "[ . 1 . 2]" 1
218 1 18 TYR QD 1 31 PRO HD3 . . 4.000 3.415 2.715 3.620 . 0 0 "[ . 1 . 2]" 1
219 1 18 TYR QE 1 31 PRO HD3 . . 4.500 3.305 2.748 4.073 . 0 0 "[ . 1 . 2]" 1
220 1 20 ASN HB2 1 25 ALA MB . . 5.000 2.811 2.704 2.915 . 0 0 "[ . 1 . 2]" 1
221 1 23 THR HB 1 25 ALA MB . . 5.000 3.444 3.320 3.611 . 0 0 "[ . 1 . 2]" 1
222 1 23 THR HG1 1 25 ALA MB . . 5.000 2.977 2.362 3.236 . 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 32
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 36.234
_Distance_constraint_stats_list.Viol_max 0.061
_Distance_constraint_stats_list.Viol_rms 0.0096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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 PRO 0.141 0.041 12 0 "[ . 1 . 2]"
1 5 GLY 0.145 0.035 18 0 "[ . 1 . 2]"
1 6 TRP 0.141 0.041 12 0 "[ . 1 . 2]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.007 0.007 11 0 "[ . 1 . 2]"
1 11 PHE 0.009 0.009 9 0 "[ . 1 . 2]"
1 14 GLY 0.009 0.009 9 0 "[ . 1 . 2]"
1 15 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TYR 0.007 0.007 11 0 "[ . 1 . 2]"
1 18 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 0.735 0.061 19 0 "[ . 1 . 2]"
1 21 HIS 0.145 0.035 18 0 "[ . 1 . 2]"
1 22 ILE 0.706 0.061 19 0 "[ . 1 . 2]"
1 23 THR 0.804 0.049 6 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.775 0.049 6 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 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 PRO O 1 6 TRP H . . 2.500 2.335 1.910 2.541 0.041 12 0 "[ . 1 . 2]" 2
2 1 3 PRO O 1 6 TRP N . . 3.600 3.317 2.919 3.518 . 0 0 "[ . 1 . 2]" 2
3 1 7 GLU H 1 19 PHE O . . 2.200 1.845 1.786 1.930 . 0 0 "[ . 1 . 2]" 2
4 1 7 GLU N 1 19 PHE O . . 3.000 2.834 2.767 2.919 . 0 0 "[ . 1 . 2]" 2
5 1 9 ARG H 1 17 TYR O . . 2.400 1.764 1.725 1.799 . 0 0 "[ . 1 . 2]" 2
6 1 9 ARG N 1 17 TYR O . . 3.400 2.756 2.708 2.792 . 0 0 "[ . 1 . 2]" 2
7 1 11 PHE H 1 15 THR O . . 2.400 1.786 1.747 1.842 . 0 0 "[ . 1 . 2]" 2
8 1 11 PHE N 1 15 THR O . . 3.400 2.788 2.754 2.844 . 0 0 "[ . 1 . 2]" 2
9 1 11 PHE O 1 14 GLY H . . 2.400 1.882 1.819 2.409 0.009 9 0 "[ . 1 . 2]" 2
10 1 11 PHE O 1 14 GLY N . . 3.400 2.814 2.782 2.954 . 0 0 "[ . 1 . 2]" 2
11 1 11 PHE O 1 15 THR H . . 3.200 2.701 2.258 3.064 . 0 0 "[ . 1 . 2]" 2
12 1 11 PHE O 1 15 THR N . . 3.800 3.512 3.205 3.786 . 0 0 "[ . 1 . 2]" 2
13 1 9 ARG O 1 17 TYR H . . 2.300 2.016 1.876 2.307 0.007 11 0 "[ . 1 . 2]" 2
14 1 9 ARG O 1 17 TYR N . . 3.300 3.014 2.874 3.288 . 0 0 "[ . 1 . 2]" 2
15 1 18 TYR H 1 27 GLN O . . 2.300 1.798 1.754 1.893 . 0 0 "[ . 1 . 2]" 2
16 1 18 TYR N 1 27 GLN O . . 3.300 2.793 2.752 2.850 . 0 0 "[ . 1 . 2]" 2
17 1 7 GLU O 1 19 PHE H . . 2.200 1.797 1.754 1.889 . 0 0 "[ . 1 . 2]" 2
18 1 7 GLU O 1 19 PHE N . . 3.000 2.806 2.763 2.866 . 0 0 "[ . 1 . 2]" 2
19 1 20 ASN H 1 25 ALA O . . 2.300 1.772 1.739 1.786 . 0 0 "[ . 1 . 2]" 2
20 1 20 ASN N 1 25 ALA O . . 3.300 2.776 2.751 2.798 . 0 0 "[ . 1 . 2]" 2
21 1 5 GLY O 1 21 HIS H . . 2.300 2.155 1.929 2.335 0.035 18 0 "[ . 1 . 2]" 2
22 1 5 GLY O 1 21 HIS N . . 3.300 2.999 2.795 3.183 . 0 0 "[ . 1 . 2]" 2
23 1 20 ASN OD1 1 22 ILE H . . 2.300 2.263 1.985 2.361 0.061 19 0 "[ . 1 . 2]" 2
24 1 20 ASN OD1 1 22 ILE N . . 3.300 3.111 2.869 3.212 . 0 0 "[ . 1 . 2]" 2
25 1 20 ASN OD1 1 23 THR H . . 2.300 2.175 1.829 2.310 0.010 14 0 "[ . 1 . 2]" 2
26 1 20 ASN OD1 1 23 THR N . . 3.300 2.907 2.812 2.968 . 0 0 "[ . 1 . 2]" 2
27 1 20 ASN O 1 24 ASN H . . 2.300 1.826 1.781 1.912 . 0 0 "[ . 1 . 2]" 2
28 1 20 ASN O 1 24 ASN N . . 3.300 2.764 2.733 2.797 . 0 0 "[ . 1 . 2]" 2
29 1 23 THR OG1 1 25 ALA H . . 2.200 2.222 2.204 2.249 0.049 6 0 "[ . 1 . 2]" 2
30 1 23 THR OG1 1 25 ALA N . . 3.200 3.215 3.189 3.237 0.037 6 0 "[ . 1 . 2]" 2
31 1 18 TYR O 1 27 GLN H . . 2.400 1.848 1.799 1.967 . 0 0 "[ . 1 . 2]" 2
32 1 18 TYR O 1 27 GLN N . . 3.400 2.844 2.797 2.959 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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