NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587201 |
2rup   |
11583 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rup
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 192
_Distance_constraint_stats_list.Viol_count 367
_Distance_constraint_stats_list.Viol_total 295.744
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0403
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 THR 0.037 0.019 13 0 "[ . 1 . 2]"
1 4 GLN 0.246 0.103 16 0 "[ . 1 . 2]"
1 5 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.263 0.037 19 0 "[ . 1 . 2]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.110 0.065 18 0 "[ . 1 . 2]"
1 11 PRO 0.641 0.065 18 0 "[ . 1 . 2]"
1 12 ASP 2.934 0.124 5 0 "[ . 1 . 2]"
1 13 LYS 0.039 0.024 15 0 "[ . 1 . 2]"
1 14 THR 0.039 0.024 15 0 "[ . 1 . 2]"
1 15 SER 0.707 0.058 15 0 "[ . 1 . 2]"
1 16 ILE 6.993 0.176 16 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 0.482 0.079 6 0 "[ . 1 . 2]"
1 20 ASP 0.890 0.107 6 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 1.083 0.107 6 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.146 0.024 18 0 "[ . 1 . 2]"
1 27 SER 0.137 0.024 9 0 "[ . 1 . 2]"
1 29 ASP 0.172 0.024 18 0 "[ . 1 . 2]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.016 0.009 19 0 "[ . 1 . 2]"
1 32 SER 0.460 0.056 4 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.447 0.056 4 0 "[ . 1 . 2]"
1 35 VAL 1.411 0.073 2 0 "[ . 1 . 2]"
1 36 ALA 0.137 0.024 9 0 "[ . 1 . 2]"
1 37 THR 0.636 0.063 14 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 CYS 0.290 0.034 1 0 "[ . 1 . 2]"
1 41 VAL 0.464 0.033 13 0 "[ . 1 . 2]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PHE 2.056 0.085 9 0 "[ . 1 . 2]"
1 44 ASN 0.130 0.009 7 0 "[ . 1 . 2]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 VAL 0.028 0.009 6 0 "[ . 1 . 2]"
1 48 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 THR 3.896 0.176 16 0 "[ . 1 . 2]"
1 50 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLU 0.464 0.033 13 0 "[ . 1 . 2]"
1 52 VAL 0.677 0.063 14 0 "[ . 1 . 2]"
1 53 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 TRP 0.283 0.103 16 0 "[ . 1 . 2]"
1 56 CYS 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 35 VAL HA 1 36 ALA H . . 3.560 2.155 2.141 2.176 . 0 0 "[ . 1 . 2]" 1
2 1 53 ALA HA 1 54 ALA H . . 3.440 2.162 2.143 2.179 . 0 0 "[ . 1 . 2]" 1
3 1 47 VAL HA 1 48 LYS H . . 3.010 2.300 2.233 2.429 . 0 0 "[ . 1 . 2]" 1
4 1 20 ASP HA 1 40 CYS H . . 3.800 3.615 2.018 3.834 0.034 1 0 "[ . 1 . 2]" 1
5 1 40 CYS H 1 40 CYS QB . . 3.520 2.453 2.335 2.576 . 0 0 "[ . 1 . 2]" 1
6 1 39 ARG HA 1 40 CYS H . . 3.170 2.194 2.142 2.276 . 0 0 "[ . 1 . 2]" 1
7 1 52 VAL HA 1 53 ALA H . . 3.480 2.419 2.226 2.554 . 0 0 "[ . 1 . 2]" 1
8 1 3 THR HA 1 4 GLN H . . 3.450 2.298 2.142 2.408 . 0 0 "[ . 1 . 2]" 1
9 1 55 TRP HA 1 56 CYS H . . 3.530 2.166 2.165 2.167 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR HB 1 4 GLN H . . 3.760 3.202 2.403 3.754 . 0 0 "[ . 1 . 2]" 1
11 1 11 PRO HA 1 12 ASP H . . 3.380 2.192 2.150 2.434 . 0 0 "[ . 1 . 2]" 1
12 1 40 CYS HA 1 41 VAL H . . 3.370 2.238 2.204 2.284 . 0 0 "[ . 1 . 2]" 1
13 1 41 VAL H 1 41 VAL MG2 . . 3.600 2.368 2.235 2.471 . 0 0 "[ . 1 . 2]" 1
14 1 19 SER HA 1 20 ASP H . . 3.440 2.454 2.419 2.476 . 0 0 "[ . 1 . 2]" 1
15 1 46 SER H 1 47 VAL H . . 3.070 2.393 1.894 2.764 . 0 0 "[ . 1 . 2]" 1
16 1 44 ASN H 1 47 VAL H . . 3.870 3.710 3.353 3.879 0.009 6 0 "[ . 1 . 2]" 1
17 1 4 GLN HA 1 5 SER H . . 3.220 2.181 2.143 2.219 . 0 0 "[ . 1 . 2]" 1
18 1 17 CYS H 1 49 THR HA . . 3.850 3.124 2.870 3.257 . 0 0 "[ . 1 . 2]" 1
19 1 16 ILE HA 1 17 CYS H . . 3.080 2.366 2.346 2.379 . 0 0 "[ . 1 . 2]" 1
20 1 16 ILE H 1 16 ILE HB . . 3.440 2.981 2.788 3.544 0.104 20 0 "[ . 1 . 2]" 1
21 1 29 ASP HA 1 30 THR H . . 3.350 2.217 2.139 2.265 . 0 0 "[ . 1 . 2]" 1
22 1 1 MET HA 1 2 GLN H . . 3.480 2.399 2.142 3.479 . 0 0 "[ . 1 . 2]" 1
23 1 2 GLN H 1 2 GLN QB . . 3.840 2.621 2.248 3.113 . 0 0 "[ . 1 . 2]" 1
24 1 10 ILE H 1 10 ILE HG13 . . 3.850 3.143 1.977 3.855 0.005 11 0 "[ . 1 . 2]" 1
25 1 31 HIS H 1 32 SER H . . 3.820 2.380 2.285 2.509 . 0 0 "[ . 1 . 2]" 1
26 1 31 HIS H 1 31 HIS QB . . 3.790 2.336 2.201 2.731 . 0 0 "[ . 1 . 2]" 1
27 1 21 ALA H 1 21 ALA MB . . 3.500 2.181 2.066 2.297 . 0 0 "[ . 1 . 2]" 1
28 1 14 THR H 1 15 SER H . . 3.460 1.943 1.875 2.143 . 0 0 "[ . 1 . 2]" 1
29 1 12 ASP H 1 15 SER H . . 3.620 3.635 3.385 3.678 0.058 15 0 "[ . 1 . 2]" 1
30 1 15 SER H 1 16 ILE H . . 4.260 4.199 4.163 4.247 . 0 0 "[ . 1 . 2]" 1
31 1 49 THR HA 1 50 CYS H . . 3.550 2.541 2.522 2.571 . 0 0 "[ . 1 . 2]" 1
32 1 49 THR HB 1 50 CYS H . . 3.530 2.270 2.066 2.795 . 0 0 "[ . 1 . 2]" 1
33 1 43 PHE H 1 44 ASN H . . 3.340 2.885 2.709 2.985 . 0 0 "[ . 1 . 2]" 1
34 1 17 CYS HA 1 18 ASN H . . 3.300 2.254 2.218 2.573 . 0 0 "[ . 1 . 2]" 1
35 1 43 PHE HA 1 44 ASN H . . 3.560 3.548 3.460 3.569 0.009 7 0 "[ . 1 . 2]" 1
36 1 18 ASN H 1 18 ASN QB . . 3.660 2.629 2.453 2.724 . 0 0 "[ . 1 . 2]" 1
37 1 43 PHE HB3 1 44 ASN H . . 3.800 2.405 2.195 2.974 . 0 0 "[ . 1 . 2]" 1
38 1 39 ARG H 1 39 ARG QB . . 3.890 2.253 2.132 2.455 . 0 0 "[ . 1 . 2]" 1
39 1 38 GLY H 1 39 ARG H . . 3.730 2.641 1.964 3.017 . 0 0 "[ . 1 . 2]" 1
40 1 33 SER H 1 34 GLY H . . 3.820 2.701 2.621 2.751 . 0 0 "[ . 1 . 2]" 1
41 1 22 ASP H 1 23 CYS H . . 3.500 2.080 1.902 2.403 . 0 0 "[ . 1 . 2]" 1
42 1 32 SER H 1 33 SER H . . 3.590 2.300 2.032 2.461 . 0 0 "[ . 1 . 2]" 1
43 1 33 SER H 1 33 SER QB . . 3.830 3.184 2.890 3.414 . 0 0 "[ . 1 . 2]" 1
44 1 19 SER HB3 1 22 ASP H . . 4.120 3.748 2.864 4.157 0.037 16 0 "[ . 1 . 2]" 1
45 1 22 ASP H 1 22 ASP HB3 . . 3.930 3.395 2.622 3.761 . 0 0 "[ . 1 . 2]" 1
46 1 45 GLU H 1 46 SER H . . 3.750 2.527 2.232 2.786 . 0 0 "[ . 1 . 2]" 1
47 1 44 ASN HB2 1 45 GLU H . . 4.030 3.562 3.138 3.629 . 0 0 "[ . 1 . 2]" 1
48 1 18 ASN QB 1 19 SER H . . 3.630 2.173 2.079 2.237 . 0 0 "[ . 1 . 2]" 1
49 1 45 GLU H 1 45 GLU QB . . 3.850 2.336 2.152 2.820 . 0 0 "[ . 1 . 2]" 1
50 1 36 ALA HA 1 37 THR H . . 3.500 2.236 2.193 2.297 . 0 0 "[ . 1 . 2]" 1
51 1 46 SER H 1 46 SER QB . . 3.820 2.597 2.118 3.100 . 0 0 "[ . 1 . 2]" 1
52 1 37 THR H 1 38 GLY H . . 3.730 2.189 2.126 2.352 . 0 0 "[ . 1 . 2]" 1
53 1 48 LYS HA 1 49 THR H . . 3.510 2.232 2.175 2.338 . 0 0 "[ . 1 . 2]" 1
54 1 6 THR H 1 6 THR HB . . 3.790 3.301 2.735 3.760 . 0 0 "[ . 1 . 2]" 1
55 1 26 GLY H 1 37 THR HA . . 4.170 4.144 4.014 4.194 0.024 18 0 "[ . 1 . 2]" 1
56 1 46 SER QB 1 47 VAL H . . 4.120 3.613 2.914 4.024 . 0 0 "[ . 1 . 2]" 1
57 1 22 ASP H 1 22 ASP HB2 . . 3.930 2.629 2.348 3.073 . 0 0 "[ . 1 . 2]" 1
58 1 2 GLN QB 1 3 THR H . . 4.370 2.414 1.941 3.230 . 0 0 "[ . 1 . 2]" 1
59 1 4 GLN H 1 55 TRP HE3 . . 4.440 4.419 4.101 4.543 0.103 16 0 "[ . 1 . 2]" 1
60 1 7 CYS H 1 52 VAL H . . 4.170 2.987 2.817 3.135 . 0 0 "[ . 1 . 2]" 1
61 1 6 THR HB 1 7 CYS H . . 4.320 3.455 2.933 4.107 . 0 0 "[ . 1 . 2]" 1
62 1 8 PRO QB 1 9 GLU H . . 3.980 3.340 3.138 3.562 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE H 1 10 ILE HB . . 4.150 2.570 2.526 2.651 . 0 0 "[ . 1 . 2]" 1
64 1 12 ASP H 1 16 ILE MD . . 4.400 3.598 3.231 4.498 0.098 8 0 "[ . 1 . 2]" 1
65 1 13 LYS H 1 14 THR H . . 4.130 2.582 2.456 2.663 . 0 0 "[ . 1 . 2]" 1
66 1 16 ILE H 1 16 ILE QG . . 4.080 2.457 1.913 3.248 . 0 0 "[ . 1 . 2]" 1
67 1 16 ILE H 1 17 CYS H . . 4.550 4.479 4.470 4.483 . 0 0 "[ . 1 . 2]" 1
68 1 16 ILE MG 1 17 CYS H . . 3.980 2.011 1.922 2.916 . 0 0 "[ . 1 . 2]" 1
69 1 16 ILE MD 1 17 CYS H . . 4.840 4.208 3.974 4.827 . 0 0 "[ . 1 . 2]" 1
70 1 17 CYS H 1 49 THR MG . . 5.130 4.059 3.801 4.233 . 0 0 "[ . 1 . 2]" 1
71 1 18 ASN H 1 18 ASN HD21 . . 4.420 2.403 2.135 3.296 . 0 0 "[ . 1 . 2]" 1
72 1 17 CYS HB3 1 18 ASN H . . 4.140 3.991 3.655 4.087 . 0 0 "[ . 1 . 2]" 1
73 1 17 CYS HB2 1 18 ASN H . . 4.140 3.882 2.334 4.055 . 0 0 "[ . 1 . 2]" 1
74 1 19 SER H 1 19 SER HB2 . . 4.170 2.479 2.071 3.591 . 0 0 "[ . 1 . 2]" 1
75 1 19 SER H 1 19 SER HB3 . . 4.170 3.351 2.538 3.585 . 0 0 "[ . 1 . 2]" 1
76 1 19 SER H 1 22 ASP HB3 . . 4.320 3.367 2.095 4.204 . 0 0 "[ . 1 . 2]" 1
77 1 19 SER H 1 22 ASP HB2 . . 4.320 2.754 1.984 4.112 . 0 0 "[ . 1 . 2]" 1
78 1 20 ASP H 1 40 CYS QB . . 3.930 3.790 3.554 3.945 0.015 12 0 "[ . 1 . 2]" 1
79 1 20 ASP H 1 21 ALA H . . 3.920 2.753 2.676 2.878 . 0 0 "[ . 1 . 2]" 1
80 1 20 ASP HB3 1 21 ALA H . . 4.690 3.769 2.745 4.142 . 0 0 "[ . 1 . 2]" 1
81 1 19 SER HB2 1 22 ASP H . . 4.120 3.549 2.888 3.914 . 0 0 "[ . 1 . 2]" 1
82 1 21 ALA MB 1 22 ASP H . . 4.190 3.208 2.946 3.305 . 0 0 "[ . 1 . 2]" 1
83 1 19 SER H 1 22 ASP H . . 4.090 4.002 3.639 4.169 0.079 6 0 "[ . 1 . 2]" 1
84 1 20 ASP H 1 22 ASP H . . 3.950 3.946 3.799 4.057 0.107 6 0 "[ . 1 . 2]" 1
85 1 26 GLY H 1 36 ALA MB . . 4.520 2.718 2.394 3.005 . 0 0 "[ . 1 . 2]" 1
86 1 30 THR H 1 30 THR MG . . 4.260 3.030 1.939 3.775 . 0 0 "[ . 1 . 2]" 1
87 1 30 THR HB 1 31 HIS H . . 4.130 3.414 2.667 4.098 . 0 0 "[ . 1 . 2]" 1
88 1 29 ASP HA 1 31 HIS H . . 4.180 3.750 3.325 4.189 0.009 19 0 "[ . 1 . 2]" 1
89 1 30 THR H 1 31 HIS H . . 3.840 2.565 2.474 2.707 . 0 0 "[ . 1 . 2]" 1
90 1 29 ASP HA 1 32 SER H . . 4.670 4.196 3.864 4.516 . 0 0 "[ . 1 . 2]" 1
91 1 32 SER H 1 34 GLY H . . 4.260 4.280 4.242 4.316 0.056 4 0 "[ . 1 . 2]" 1
92 1 31 HIS QB 1 32 SER H . . 4.300 3.050 2.434 3.608 . 0 0 "[ . 1 . 2]" 1
93 1 35 VAL H 1 53 ALA H . . 3.990 2.268 1.919 2.674 . 0 0 "[ . 1 . 2]" 1
94 1 35 VAL H 1 35 VAL HB . . 4.000 2.705 2.593 3.145 . 0 0 "[ . 1 . 2]" 1
95 1 35 VAL MG2 1 36 ALA H . . 4.530 4.131 2.833 4.277 . 0 0 "[ . 1 . 2]" 1
96 1 35 VAL MG1 1 36 ALA H . . 4.530 2.973 2.531 4.115 . 0 0 "[ . 1 . 2]" 1
97 1 37 THR H 1 37 THR MG . . 3.990 3.066 1.918 3.835 . 0 0 "[ . 1 . 2]" 1
98 1 39 ARG QB 1 40 CYS H . . 4.060 3.318 2.877 3.812 . 0 0 "[ . 1 . 2]" 1
99 1 43 PHE QD 1 44 ASN H . . 4.180 3.316 2.650 3.879 . 0 0 "[ . 1 . 2]" 1
100 1 44 ASN HB3 1 45 GLU H . . 4.030 2.266 1.944 2.450 . 0 0 "[ . 1 . 2]" 1
101 1 45 GLU H 1 45 GLU QG . . 4.230 3.371 2.374 4.125 . 0 0 "[ . 1 . 2]" 1
102 1 47 VAL H 1 47 VAL HB . . 4.190 3.045 2.646 3.856 . 0 0 "[ . 1 . 2]" 1
103 1 43 PHE HA 1 49 THR H . . 4.380 4.434 4.408 4.465 0.085 9 0 "[ . 1 . 2]" 1
104 1 50 CYS H 1 50 CYS HB3 . . 4.180 3.351 3.259 3.549 . 0 0 "[ . 1 . 2]" 1
105 1 49 THR MG 1 50 CYS H . . 4.240 3.253 1.912 3.708 . 0 0 "[ . 1 . 2]" 1
106 1 50 CYS H 1 50 CYS HB2 . . 4.180 2.364 2.346 2.385 . 0 0 "[ . 1 . 2]" 1
107 1 51 GLU H 1 51 GLU QG . . 4.080 3.614 2.297 4.065 . 0 0 "[ . 1 . 2]" 1
108 1 10 ILE H 1 10 ILE HG12 . . 3.850 2.609 1.950 3.522 . 0 0 "[ . 1 . 2]" 1
109 1 11 PRO HG3 1 43 PHE H . . 5.500 5.262 4.366 5.515 0.015 15 0 "[ . 1 . 2]" 1
110 1 12 ASP H 1 16 ILE MG . . 4.610 4.672 4.018 4.734 0.124 5 0 "[ . 1 . 2]" 1
111 1 11 PRO QB 1 43 PHE H . . 4.670 4.680 4.499 4.719 0.049 8 0 "[ . 1 . 2]" 1
112 1 37 THR H 1 52 VAL H . . 4.540 4.565 4.542 4.603 0.063 14 0 "[ . 1 . 2]" 1
113 1 6 THR HA 1 54 ALA H . . 4.380 3.170 2.952 3.296 . 0 0 "[ . 1 . 2]" 1
114 1 9 GLU QG 1 10 ILE H . . 4.520 2.822 1.941 4.018 . 0 0 "[ . 1 . 2]" 1
115 1 12 ASP H 1 15 SER HA . . 5.430 5.225 4.863 5.387 . 0 0 "[ . 1 . 2]" 1
116 1 9 GLU QG 1 52 VAL MG1 . . 4.760 2.981 1.840 4.091 . 0 0 "[ . 1 . 2]" 1
117 1 16 ILE HB 1 16 ILE MD . . 3.100 2.992 2.095 3.217 0.117 15 0 "[ . 1 . 2]" 1
118 1 24 THR HA 1 24 THR MG . . 3.430 2.392 2.086 3.179 . 0 0 "[ . 1 . 2]" 1
119 1 35 VAL HA 1 35 VAL HB . . 2.950 2.989 2.412 3.023 0.073 2 0 "[ . 1 . 2]" 1
120 1 27 SER QB 1 36 ALA MB . . 4.220 3.556 2.714 4.244 0.024 9 0 "[ . 1 . 2]" 1
121 1 37 THR HA 1 37 THR MG . . 3.260 2.342 2.020 3.194 . 0 0 "[ . 1 . 2]" 1
122 1 41 VAL MG2 1 51 GLU HA . . 4.480 4.429 4.234 4.503 0.023 7 0 "[ . 1 . 2]" 1
123 1 41 VAL HB 1 42 PRO HD2 . . 4.280 2.074 1.961 2.190 . 0 0 "[ . 1 . 2]" 1
124 1 41 VAL HB 1 42 PRO HD3 . . 4.280 3.513 3.417 3.611 . 0 0 "[ . 1 . 2]" 1
125 1 41 VAL MG2 1 51 GLU QB . . 4.720 4.068 3.080 4.629 . 0 0 "[ . 1 . 2]" 1
126 1 16 ILE HA 1 49 THR HA . . 3.950 4.087 3.997 4.126 0.176 16 0 "[ . 1 . 2]" 1
127 1 41 VAL MG1 1 51 GLU QB . . 4.130 4.136 3.902 4.163 0.033 13 0 "[ . 1 . 2]" 1
128 1 35 VAL HB 1 53 ALA MB . . 4.260 2.290 1.886 4.041 . 0 0 "[ . 1 . 2]" 1
129 1 10 ILE MG 1 11 PRO HD3 . . 4.750 3.333 3.289 3.661 . 0 0 "[ . 1 . 2]" 1
130 1 10 ILE MG 1 11 PRO HD2 . . 4.750 1.955 1.909 2.312 . 0 0 "[ . 1 . 2]" 1
131 1 10 ILE HA 1 11 PRO HG3 . . 4.620 4.330 4.315 4.334 . 0 0 "[ . 1 . 2]" 1
132 1 10 ILE MG 1 11 PRO HG2 . . 4.030 3.209 3.152 3.583 . 0 0 "[ . 1 . 2]" 1
133 1 11 PRO HG2 1 43 PHE QE . . 5.110 4.303 3.831 4.698 . 0 0 "[ . 1 . 2]" 1
134 1 13 LYS QB 1 14 THR HA . . 4.170 4.142 4.044 4.194 0.024 15 0 "[ . 1 . 2]" 1
135 1 16 ILE HA 1 16 ILE MD . . 4.500 2.510 2.161 3.504 . 0 0 "[ . 1 . 2]" 1
136 1 13 LYS HA 1 16 ILE MD . . 4.580 3.289 2.822 4.014 . 0 0 "[ . 1 . 2]" 1
137 1 10 ILE MD 1 43 PHE HZ . . 4.780 3.564 2.191 4.794 0.014 5 0 "[ . 1 . 2]" 1
138 1 16 ILE HA 1 16 ILE QG . . 3.750 3.071 2.439 3.395 . 0 0 "[ . 1 . 2]" 1
139 1 20 ASP HA 1 40 CYS QB . . 3.700 3.456 2.584 3.718 0.018 15 0 "[ . 1 . 2]" 1
140 1 20 ASP HB2 1 21 ALA H . . 4.690 3.501 2.538 4.170 . 0 0 "[ . 1 . 2]" 1
141 1 40 CYS HA 1 41 VAL MG2 . . 4.240 3.620 3.365 3.866 . 0 0 "[ . 1 . 2]" 1
142 1 41 VAL HA 1 41 VAL MG1 . . 3.750 2.284 2.126 2.360 . 0 0 "[ . 1 . 2]" 1
143 1 44 ASN H 1 47 VAL HB . . 5.260 3.781 2.673 5.268 0.008 8 0 "[ . 1 . 2]" 1
144 1 16 ILE HA 1 49 THR MG . . 3.860 3.824 3.525 3.881 0.021 7 0 "[ . 1 . 2]" 1
145 1 9 GLU QG 1 52 VAL MG2 . . 4.760 3.032 1.843 3.857 . 0 0 "[ . 1 . 2]" 1
146 1 54 ALA MB 1 55 TRP H . . 4.160 2.095 1.931 2.171 . 0 0 "[ . 1 . 2]" 1
147 1 10 ILE MG 1 11 PRO HG3 . . 4.510 4.139 4.077 4.575 0.065 18 0 "[ . 1 . 2]" 1
148 1 10 ILE MG 1 43 PHE QE . . 4.790 4.094 3.324 4.625 . 0 0 "[ . 1 . 2]" 1
149 1 31 HIS HA 1 31 HIS HD2 . . 4.960 3.240 2.158 4.643 . 0 0 "[ . 1 . 2]" 1
150 1 3 THR HA 1 55 TRP HZ3 . . 4.590 3.218 1.998 4.609 0.019 13 0 "[ . 1 . 2]" 1
151 1 4 GLN H 1 4 GLN QB . . 3.590 2.522 2.231 3.036 . 0 0 "[ . 1 . 2]" 1
152 1 7 CYS QB 1 56 CYS QB . . 4.100 3.443 3.038 3.712 . 0 0 "[ . 1 . 2]" 1
153 1 8 PRO QG 1 43 PHE HB2 . . 4.620 4.596 4.335 4.657 0.037 19 0 "[ . 1 . 2]" 1
154 1 8 PRO QG 1 43 PHE QD . . 4.150 2.890 2.628 3.063 . 0 0 "[ . 1 . 2]" 1
155 1 9 GLU QG 1 52 VAL QG . . 4.120 2.589 1.668 3.530 . 0 0 "[ . 1 . 2]" 1
156 1 10 ILE H 1 10 ILE QG . . 3.350 2.168 1.941 2.428 . 0 0 "[ . 1 . 2]" 1
157 1 10 ILE MG 1 11 PRO QD . . 3.970 1.942 1.897 2.288 . 0 0 "[ . 1 . 2]" 1
158 1 12 ASP QB 1 13 LYS H . . 4.080 2.895 2.261 3.507 . 0 0 "[ . 1 . 2]" 1
159 1 15 SER H 1 15 SER QB . . 3.680 2.627 2.365 2.919 . 0 0 "[ . 1 . 2]" 1
160 1 17 CYS QB 1 18 ASN HD21 . . 5.340 5.186 3.928 5.332 . 0 0 "[ . 1 . 2]" 1
161 1 18 ASN H 1 22 ASP QB . . 4.750 4.392 4.079 4.631 . 0 0 "[ . 1 . 2]" 1
162 1 18 ASN HA 1 22 ASP QB . . 4.370 3.851 3.649 4.179 . 0 0 "[ . 1 . 2]" 1
163 1 19 SER H 1 22 ASP QB . . 3.620 2.385 1.967 3.033 . 0 0 "[ . 1 . 2]" 1
164 1 19 SER QB 1 20 ASP H . . 3.810 2.372 2.244 2.730 . 0 0 "[ . 1 . 2]" 1
165 1 19 SER QB 1 22 ASP H . . 3.340 3.178 2.797 3.371 0.031 7 0 "[ . 1 . 2]" 1
166 1 20 ASP H 1 20 ASP QB . . 3.450 2.487 2.178 2.670 . 0 0 "[ . 1 . 2]" 1
167 1 20 ASP QB 1 21 ALA H . . 3.920 3.128 2.501 3.522 . 0 0 "[ . 1 . 2]" 1
168 1 22 ASP H 1 22 ASP QB . . 3.380 2.476 2.320 2.566 . 0 0 "[ . 1 . 2]" 1
169 1 22 ASP QB 1 23 CYS H . . 4.260 3.462 3.321 3.688 . 0 0 "[ . 1 . 2]" 1
170 1 25 PRO QB 1 35 VAL QG . . 4.100 3.579 3.305 3.914 . 0 0 "[ . 1 . 2]" 1
171 1 25 PRO QG 1 38 GLY QA . . 4.510 3.735 3.388 4.072 . 0 0 "[ . 1 . 2]" 1
172 1 26 GLY H 1 35 VAL QG . . 4.440 2.464 2.033 3.069 . 0 0 "[ . 1 . 2]" 1
173 1 29 ASP H 1 29 ASP QB . . 3.560 2.290 2.107 2.559 . 0 0 "[ . 1 . 2]" 1
174 1 29 ASP QB 1 32 SER HA . . 4.050 4.006 3.900 4.061 0.011 18 0 "[ . 1 . 2]" 1
175 1 29 ASP QB 1 34 GLY H . . 4.200 3.786 2.645 4.209 0.009 12 0 "[ . 1 . 2]" 1
176 1 29 ASP QB 1 52 VAL QG . . 4.650 4.204 3.032 4.674 0.024 18 0 "[ . 1 . 2]" 1
177 1 34 GLY QA 1 52 VAL HB . . 4.860 3.533 2.728 4.840 . 0 0 "[ . 1 . 2]" 1
178 1 34 GLY QA 1 54 ALA MB . . 4.160 2.296 1.919 2.881 . 0 0 "[ . 1 . 2]" 1
179 1 35 VAL H 1 35 VAL QG . . 4.210 2.523 1.909 2.957 . 0 0 "[ . 1 . 2]" 1
180 1 35 VAL H 1 52 VAL QG . . 4.060 3.738 2.283 4.077 0.017 20 0 "[ . 1 . 2]" 1
181 1 41 VAL HA 1 42 PRO QD . . 3.570 2.054 2.020 2.098 . 0 0 "[ . 1 . 2]" 1
182 1 41 VAL HB 1 42 PRO QD . . 3.660 2.060 1.950 2.172 . 0 0 "[ . 1 . 2]" 1
183 1 44 ASN H 1 47 VAL QG . . 4.480 3.388 2.328 3.995 . 0 0 "[ . 1 . 2]" 1
184 1 44 ASN QB 1 45 GLU H . . 3.340 2.240 1.926 2.414 . 0 0 "[ . 1 . 2]" 1
185 1 47 VAL H 1 47 VAL QG . . 3.960 2.619 2.057 2.966 . 0 0 "[ . 1 . 2]" 1
186 1 47 VAL HA 1 48 LYS QG . . 3.830 3.427 3.114 3.818 . 0 0 "[ . 1 . 2]" 1
187 1 47 VAL QG 1 48 LYS H . . 3.870 2.176 1.953 3.117 . 0 0 "[ . 1 . 2]" 1
188 1 48 LYS H 1 48 LYS QG . . 3.870 2.522 2.127 3.015 . 0 0 "[ . 1 . 2]" 1
189 1 48 LYS QB 1 49 THR H . . 4.030 2.851 2.580 3.049 . 0 0 "[ . 1 . 2]" 1
190 1 50 CYS H 1 50 CYS QB . . 3.650 2.318 2.305 2.336 . 0 0 "[ . 1 . 2]" 1
191 1 52 VAL H 1 52 VAL QG . . 4.010 2.295 2.164 2.850 . 0 0 "[ . 1 . 2]" 1
192 1 52 VAL QG 1 53 ALA H . . 3.980 2.879 2.131 3.306 . 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 9
_Distance_constraint_stats_list.Viol_count 139
_Distance_constraint_stats_list.Viol_total 379.869
_Distance_constraint_stats_list.Viol_max 0.324
_Distance_constraint_stats_list.Viol_rms 0.0918
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1055
_Distance_constraint_stats_list.Viol_average_violations_only 0.1366
_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 7 CYS 4.461 0.131 9 0 "[ . 1 . 2]"
1 17 CYS 5.076 0.324 19 0 "[ . 1 . 2]"
1 23 CYS 9.456 0.322 17 0 "[ . 1 . 2]"
1 40 CYS 5.076 0.324 19 0 "[ . 1 . 2]"
1 50 CYS 9.456 0.322 17 0 "[ . 1 . 2]"
1 56 CYS 4.461 0.131 9 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 7 CYS SG 1 56 CYS SG . . 2.000 2.011 1.982 2.112 0.112 9 0 "[ . 1 . 2]" 2
2 1 7 CYS SG 1 56 CYS CB . . 3.000 3.104 3.035 3.131 0.131 9 0 "[ . 1 . 2]" 2
3 1 7 CYS CB 1 56 CYS SG . . 3.000 3.104 2.990 3.121 0.121 10 0 "[ . 1 . 2]" 2
4 1 17 CYS SG 1 40 CYS SG . . 2.000 2.052 1.796 2.129 0.129 3 0 "[ . 1 . 2]" 2
5 1 17 CYS SG 1 40 CYS CB . . 3.000 3.041 2.983 3.234 0.234 19 0 "[ . 1 . 2]" 2
6 1 17 CYS CB 1 40 CYS SG . . 3.000 3.136 3.063 3.324 0.324 19 0 "[ . 1 . 2]" 2
7 1 23 CYS SG 1 50 CYS SG . . 2.000 1.947 1.908 1.981 . 0 0 "[ . 1 . 2]" 2
8 1 23 CYS SG 1 50 CYS CB . . 3.000 3.257 3.200 3.322 0.322 17 0 "[ . 1 . 2]" 2
9 1 23 CYS CB 1 50 CYS SG . . 3.000 3.216 3.182 3.265 0.265 14 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 426
_Distance_constraint_stats_list.Viol_total 1438.148
_Distance_constraint_stats_list.Viol_max 0.315
_Distance_constraint_stats_list.Viol_rms 0.0863
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1634
_Distance_constraint_stats_list.Viol_average_violations_only 0.1688
_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 5 SER 11.650 0.257 9 0 "[ . 1 . 2]"
1 7 CYS 16.196 0.304 16 0 "[ . 1 . 2]"
1 26 GLY 7.900 0.255 4 0 "[ . 1 . 2]"
1 35 VAL 11.993 0.304 18 0 "[ . 1 . 2]"
1 36 ALA 7.900 0.255 4 0 "[ . 1 . 2]"
1 37 THR 3.413 0.245 13 0 "[ . 1 . 2]"
1 39 ARG 4.544 0.301 19 0 "[ . 1 . 2]"
1 41 VAL 16.212 0.315 17 0 "[ . 1 . 2]"
1 49 THR 16.212 0.315 17 0 "[ . 1 . 2]"
1 51 GLU 7.957 0.301 19 0 "[ . 1 . 2]"
1 52 VAL 16.196 0.304 16 0 "[ . 1 . 2]"
1 53 ALA 11.993 0.304 18 0 "[ . 1 . 2]"
1 54 ALA 11.650 0.257 9 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 5 SER O 1 54 ALA H . . 1.800 2.017 1.876 2.054 0.254 5 0 "[ . 1 . 2]" 3
2 1 5 SER O 1 54 ALA N . . 2.700 2.731 2.699 2.751 0.051 6 0 "[ . 1 . 2]" 3
3 1 5 SER H 1 54 ALA O . . 1.800 1.990 1.876 2.057 0.257 9 0 "[ . 1 . 2]" 3
4 1 5 SER N 1 54 ALA O . . 2.700 2.845 2.746 2.908 0.208 8 0 "[ . 1 . 2]" 3
5 1 7 CYS H 1 52 VAL O . . 1.800 1.958 1.798 2.049 0.249 16 0 "[ . 1 . 2]" 3
6 1 7 CYS N 1 52 VAL O . . 2.700 2.912 2.763 3.004 0.304 16 0 "[ . 1 . 2]" 3
7 1 7 CYS O 1 52 VAL H . . 1.800 2.006 1.891 2.053 0.253 1 0 "[ . 1 . 2]" 3
8 1 7 CYS O 1 52 VAL N . . 2.700 2.933 2.781 3.003 0.303 16 0 "[ . 1 . 2]" 3
9 1 35 VAL H 1 53 ALA O . . 1.800 2.017 1.933 2.058 0.258 18 0 "[ . 1 . 2]" 3
10 1 35 VAL N 1 53 ALA O . . 2.700 2.902 2.835 3.004 0.304 18 0 "[ . 1 . 2]" 3
11 1 35 VAL O 1 53 ALA H . . 1.800 1.958 1.793 2.035 0.235 16 0 "[ . 1 . 2]" 3
12 1 35 VAL O 1 53 ALA N . . 2.700 2.723 2.700 2.750 0.050 11 0 "[ . 1 . 2]" 3
13 1 41 VAL H 1 49 THR O . . 1.800 1.909 1.837 1.969 0.169 19 0 "[ . 1 . 2]" 3
14 1 41 VAL N 1 49 THR O . . 2.700 2.871 2.812 2.915 0.215 10 0 "[ . 1 . 2]" 3
15 1 41 VAL O 1 49 THR H . . 1.800 2.073 2.041 2.098 0.298 17 0 "[ . 1 . 2]" 3
16 1 41 VAL O 1 49 THR N . . 2.700 2.958 2.879 3.015 0.315 17 0 "[ . 1 . 2]" 3
17 1 39 ARG O 1 51 GLU H . . 1.800 1.882 1.789 2.037 0.237 19 0 "[ . 1 . 2]" 3
18 1 39 ARG O 1 51 GLU N . . 2.700 2.844 2.739 3.001 0.301 19 0 "[ . 1 . 2]" 3
19 1 26 GLY O 1 36 ALA H . . 1.800 2.006 1.822 2.031 0.231 4 0 "[ . 1 . 2]" 3
20 1 26 GLY O 1 36 ALA N . . 2.700 2.889 2.779 2.955 0.255 4 0 "[ . 1 . 2]" 3
21 1 37 THR H 1 51 GLU O . . 1.800 1.866 1.796 2.011 0.211 13 0 "[ . 1 . 2]" 3
22 1 37 THR N 1 51 GLU O . . 2.700 2.804 2.743 2.945 0.245 13 0 "[ . 1 . 2]" 3
stop_
save_
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