NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611668 |
2nbc   |
25971 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nbc
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 184
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 2.336
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.008 0.002 17 0 "[ . 1 . 2]"
1 3 ALA 0.004 0.001 4 0 "[ . 1 . 2]"
1 4 SER 0.003 0.001 5 0 "[ . 1 . 2]"
1 5 GLY 0.003 0.001 5 0 "[ . 1 . 2]"
1 6 CYS 0.007 0.001 17 0 "[ . 1 . 2]"
1 7 ARG 0.015 0.002 17 0 "[ . 1 . 2]"
1 8 LYS 0.026 0.002 6 0 "[ . 1 . 2]"
1 9 LYS 0.041 0.002 17 0 "[ . 1 . 2]"
1 10 ARG 0.028 0.008 17 0 "[ . 1 . 2]"
1 11 HIS 0.027 0.008 17 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.001 0.001 19 0 "[ . 1 . 2]"
1 14 CYS 0.045 0.002 17 0 "[ . 1 . 2]"
1 15 SER 0.015 0.002 9 0 "[ . 1 . 2]"
1 16 CYS 0.007 0.001 17 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 ARG H 1 15 SER H . . 4.120 3.291 2.940 3.500 . 0 0 "[ . 1 . 2]" 1
2 1 14 CYS HA 1 15 SER H . . 3.450 2.178 2.139 2.316 . 0 0 "[ . 1 . 2]" 1
3 1 15 SER H 1 15 SER HB2 . . 3.690 2.597 2.316 3.008 . 0 0 "[ . 1 . 2]" 1
4 1 15 SER H 1 15 SER HB3 . . 3.810 2.664 2.236 2.901 . 0 0 "[ . 1 . 2]" 1
5 1 9 LYS QE 1 15 SER H . . 4.760 3.724 3.303 4.369 . 0 0 "[ . 1 . 2]" 1
6 1 14 CYS HB3 1 15 SER H . . 5.010 3.243 2.688 3.616 . 0 0 "[ . 1 . 2]" 1
7 1 14 CYS HB2 1 15 SER H . . 4.450 4.077 3.633 4.364 . 0 0 "[ . 1 . 2]" 1
8 1 16 CYS H 1 16 CYS HB2 . . 3.940 2.730 2.565 2.853 . 0 0 "[ . 1 . 2]" 1
9 1 15 SER HA 1 16 CYS H . . 3.540 2.173 2.137 2.309 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLY H 1 6 CYS H . . 3.330 2.687 2.629 2.712 . 0 0 "[ . 1 . 2]" 1
11 1 7 ARG H 1 7 ARG HG2 . . 4.890 3.671 2.800 4.310 . 0 0 "[ . 1 . 2]" 1
12 1 7 ARG H 1 7 ARG HG3 . . 4.890 3.409 2.510 4.066 . 0 0 "[ . 1 . 2]" 1
13 1 6 CYS HA 1 7 ARG H . . 3.040 2.553 2.544 2.556 . 0 0 "[ . 1 . 2]" 1
14 1 7 ARG H 1 16 CYS HA . . 4.390 4.280 3.958 4.391 0.001 9 0 "[ . 1 . 2]" 1
15 1 4 SER QB 1 5 GLY H . . 3.840 3.824 3.774 3.841 0.001 5 0 "[ . 1 . 2]" 1
16 1 6 CYS HB2 1 7 ARG H . . 4.040 3.627 3.603 3.663 . 0 0 "[ . 1 . 2]" 1
17 1 6 CYS HB3 1 7 ARG H . . 3.480 2.153 2.138 2.185 . 0 0 "[ . 1 . 2]" 1
18 1 7 ARG H 1 7 ARG HB3 . . 3.700 3.571 3.480 3.668 . 0 0 "[ . 1 . 2]" 1
19 1 7 ARG H 1 7 ARG HB2 . . 3.700 2.333 2.215 2.569 . 0 0 "[ . 1 . 2]" 1
20 1 3 ALA MB 1 5 GLY H . . 4.970 4.446 4.390 4.483 . 0 0 "[ . 1 . 2]" 1
21 1 9 LYS HA 1 10 ARG H . . 3.270 2.383 2.281 2.515 . 0 0 "[ . 1 . 2]" 1
22 1 13 GLY HA2 1 14 CYS H . . 3.150 2.710 2.709 2.711 . 0 0 "[ . 1 . 2]" 1
23 1 13 GLY HA3 1 14 CYS H . . 2.990 2.424 2.424 2.425 . 0 0 "[ . 1 . 2]" 1
24 1 9 LYS QE 1 14 CYS H . . 3.200 2.873 2.649 3.010 . 0 0 "[ . 1 . 2]" 1
25 1 14 CYS H 1 14 CYS HB2 . . 3.740 2.726 2.647 2.803 . 0 0 "[ . 1 . 2]" 1
26 1 9 LYS HD3 1 14 CYS H . . 4.850 4.776 4.575 4.852 0.002 17 0 "[ . 1 . 2]" 1
27 1 9 LYS HB2 1 11 HIS H . . 4.440 2.964 2.695 3.137 . 0 0 "[ . 1 . 2]" 1
28 1 10 ARG HB2 1 11 HIS H . . 5.000 3.603 2.550 4.092 . 0 0 "[ . 1 . 2]" 1
29 1 10 ARG HB3 1 11 HIS H . . 5.000 3.440 2.549 4.134 . 0 0 "[ . 1 . 2]" 1
30 1 9 LYS HB3 1 11 HIS H . . 4.690 3.053 2.711 3.322 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG HA 1 8 LYS H . . 2.750 2.246 2.139 2.353 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG HG2 1 8 LYS H . . 5.500 4.088 3.623 4.741 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG HG3 1 8 LYS H . . 5.500 4.928 4.720 5.137 . 0 0 "[ . 1 . 2]" 1
34 1 8 LYS H 1 8 LYS HB3 . . 3.470 3.437 3.281 3.471 0.001 5 0 "[ . 1 . 2]" 1
35 1 8 LYS H 1 8 LYS HB2 . . 3.470 2.156 2.064 2.205 . 0 0 "[ . 1 . 2]" 1
36 1 2 CYS HA 1 3 ALA H . . 2.680 2.434 2.379 2.534 . 0 0 "[ . 1 . 2]" 1
37 1 3 ALA HA 1 4 SER H . . 2.640 2.202 2.149 2.222 . 0 0 "[ . 1 . 2]" 1
38 1 3 ALA H 1 6 CYS HB2 . . 3.950 3.459 3.146 3.559 . 0 0 "[ . 1 . 2]" 1
39 1 3 ALA H 1 14 CYS HB2 . . 4.790 3.893 3.282 4.410 . 0 0 "[ . 1 . 2]" 1
40 1 2 CYS HB3 1 3 ALA H . . 3.300 2.455 2.233 2.569 . 0 0 "[ . 1 . 2]" 1
41 1 3 ALA H 1 6 CYS HB3 . . 4.980 4.921 4.682 4.981 0.001 4 0 "[ . 1 . 2]" 1
42 1 2 CYS HB2 1 3 ALA H . . 3.930 3.858 3.706 3.931 0.001 11 0 "[ . 1 . 2]" 1
43 1 3 ALA H 1 3 ALA MB . . 2.530 2.211 2.094 2.236 . 0 0 "[ . 1 . 2]" 1
44 1 4 SER H 1 4 SER QB . . 2.920 2.886 2.874 2.915 . 0 0 "[ . 1 . 2]" 1
45 1 9 LYS H 1 14 CYS HA . . 3.820 3.779 3.574 3.822 0.002 19 0 "[ . 1 . 2]" 1
46 1 8 LYS HA 1 9 LYS H . . 2.510 2.341 2.275 2.458 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS HG2 1 9 LYS H . . 4.470 3.387 2.657 4.065 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HG3 1 9 LYS H . . 4.470 4.381 4.196 4.471 0.001 15 0 "[ . 1 . 2]" 1
49 1 9 LYS H 1 9 LYS HG3 . . 3.170 2.761 2.590 3.103 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS H 1 9 LYS HB2 . . 2.920 2.842 2.782 2.896 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS H 1 9 LYS HB3 . . 4.060 3.857 3.807 3.891 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS HB2 1 9 LYS H . . 4.190 4.030 3.839 4.188 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QE 1 9 LYS H . . 5.350 4.690 4.028 5.350 . 7 0 "[ . 1 . 2]" 1
54 1 9 LYS H 1 9 LYS QE . . 5.500 3.927 3.622 4.420 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS HB3 1 9 LYS H . . 4.190 2.735 2.421 3.067 . 0 0 "[ . 1 . 2]" 1
56 1 9 LYS H 1 9 LYS HG2 . . 3.910 3.758 3.701 3.847 . 0 0 "[ . 1 . 2]" 1
57 1 6 CYS H 1 6 CYS HB2 . . 3.060 2.217 2.168 2.245 . 0 0 "[ . 1 . 2]" 1
58 1 4 SER QB 1 6 CYS H . . 4.570 3.414 3.304 3.844 . 0 0 "[ . 1 . 2]" 1
59 1 2 CYS HB3 1 6 CYS H . . 4.710 3.188 2.682 3.444 . 0 0 "[ . 1 . 2]" 1
60 1 6 CYS H 1 6 CYS HB3 . . 3.680 3.514 3.478 3.529 . 0 0 "[ . 1 . 2]" 1
61 1 3 ALA MB 1 6 CYS H . . 4.370 4.210 4.078 4.267 . 0 0 "[ . 1 . 2]" 1
62 1 1 TRP HE3 1 2 CYS HA . . 4.300 2.893 2.688 3.149 . 0 0 "[ . 1 . 2]" 1
63 1 1 TRP HZ2 1 3 ALA HA . . 4.010 3.898 3.652 4.009 . 0 0 "[ . 1 . 2]" 1
64 1 1 TRP HA 1 1 TRP HE3 . . 4.250 4.228 4.173 4.250 . 0 0 "[ . 1 . 2]" 1
65 1 1 TRP QB 1 1 TRP HE3 . . 3.190 2.663 2.649 2.678 . 0 0 "[ . 1 . 2]" 1
66 1 1 TRP HE3 1 3 ALA MB . . 5.500 5.255 5.071 5.478 . 0 0 "[ . 1 . 2]" 1
67 1 1 TRP HZ2 1 3 ALA MB . . 5.500 5.228 4.985 5.339 . 0 0 "[ . 1 . 2]" 1
68 1 1 TRP HA 1 1 TRP HD1 . . 4.000 3.433 3.402 3.458 . 0 0 "[ . 1 . 2]" 1
69 1 11 HIS HA 1 11 HIS HD2 . . 4.480 3.255 2.406 4.003 . 0 0 "[ . 1 . 2]" 1
70 1 1 TRP HH2 1 3 ALA HA . . 4.240 2.506 2.310 2.783 . 0 0 "[ . 1 . 2]" 1
71 1 1 TRP HZ3 1 3 ALA HA . . 4.490 3.186 2.717 3.677 . 0 0 "[ . 1 . 2]" 1
72 1 1 TRP QB 1 1 TRP HD1 . . 3.200 2.556 2.550 2.562 . 0 0 "[ . 1 . 2]" 1
73 1 10 ARG QD 1 11 HIS HD2 . . 4.730 3.921 2.455 4.731 0.001 13 0 "[ . 1 . 2]" 1
74 1 10 ARG HB2 1 11 HIS HD2 . . 4.910 4.038 2.496 4.917 0.007 17 0 "[ . 1 . 2]" 1
75 1 1 TRP HH2 1 3 ALA MB . . 4.010 3.714 3.379 3.855 . 0 0 "[ . 1 . 2]" 1
76 1 1 TRP HZ3 1 3 ALA MB . . 4.090 3.666 3.403 3.958 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS QE 1 15 SER HA . . 4.270 3.553 3.154 4.048 . 0 0 "[ . 1 . 2]" 1
78 1 2 CYS HA 1 3 ALA HA . . 4.410 4.299 4.295 4.313 . 0 0 "[ . 1 . 2]" 1
79 1 6 CYS HB3 1 16 CYS HA . . 4.370 3.981 3.674 4.240 . 0 0 "[ . 1 . 2]" 1
80 1 8 LYS HA 1 14 CYS HA . . 3.950 2.726 2.484 2.952 . 0 0 "[ . 1 . 2]" 1
81 1 6 CYS HA 1 16 CYS HA . . 4.390 4.256 3.841 4.391 0.001 18 0 "[ . 1 . 2]" 1
82 1 3 ALA MB 1 6 CYS HB2 . . 4.120 3.662 3.461 3.715 . 0 0 "[ . 1 . 2]" 1
83 1 9 LYS QE 1 13 GLY HA2 . . 4.510 3.819 3.721 3.954 . 0 0 "[ . 1 . 2]" 1
84 1 13 GLY HA2 1 14 CYS HB2 . . 5.200 4.856 4.683 5.013 . 0 0 "[ . 1 . 2]" 1
85 1 2 CYS HB3 1 3 ALA HA . . 5.340 4.613 4.489 4.676 . 0 0 "[ . 1 . 2]" 1
86 1 13 GLY HA3 1 14 CYS HB2 . . 5.440 5.103 5.004 5.152 . 0 0 "[ . 1 . 2]" 1
87 1 9 LYS QE 1 13 GLY HA3 . . 4.710 2.528 2.392 2.682 . 0 0 "[ . 1 . 2]" 1
88 1 8 LYS HA 1 14 CYS HB2 . . 5.500 5.443 5.218 5.502 0.002 6 0 "[ . 1 . 2]" 1
89 1 2 CYS HB3 1 8 LYS HA . . 4.980 4.968 4.855 4.981 0.001 13 0 "[ . 1 . 2]" 1
90 1 2 CYS HB2 1 8 LYS HA . . 5.500 4.455 4.305 4.677 . 0 0 "[ . 1 . 2]" 1
91 1 2 CYS HB2 1 7 ARG HA . . 5.050 3.935 3.684 4.289 . 0 0 "[ . 1 . 2]" 1
92 1 2 CYS HB3 1 7 ARG HA . . 5.190 5.102 4.909 5.192 0.002 17 0 "[ . 1 . 2]" 1
93 1 6 CYS HA 1 16 CYS HB3 . . 5.450 5.396 5.067 5.451 0.001 11 0 "[ . 1 . 2]" 1
94 1 9 LYS HG2 1 15 SER HB2 . . 4.000 2.443 2.174 3.327 . 0 0 "[ . 1 . 2]" 1
95 1 9 LYS HG2 1 15 SER HB3 . . 3.740 3.729 3.535 3.742 0.002 9 0 "[ . 1 . 2]" 1
96 1 7 ARG HB3 1 15 SER HB3 . . 4.230 3.700 3.120 4.060 . 0 0 "[ . 1 . 2]" 1
97 1 7 ARG HB2 1 15 SER HB2 . . 4.920 3.959 3.431 4.337 . 0 0 "[ . 1 . 2]" 1
98 1 7 ARG HB2 1 15 SER HB3 . . 4.230 2.591 2.002 3.168 . 0 0 "[ . 1 . 2]" 1
99 1 9 LYS HD3 1 15 SER HB3 . . 3.800 3.577 3.090 3.693 . 0 0 "[ . 1 . 2]" 1
100 1 9 LYS HD3 1 15 SER HB2 . . 3.800 2.000 1.998 2.009 . 0 0 "[ . 1 . 2]" 1
101 1 10 ARG HB2 1 10 ARG QD . . 3.680 2.637 2.029 3.336 . 0 0 "[ . 1 . 2]" 1
102 1 7 ARG HB3 1 15 SER HB2 . . 4.920 4.572 4.337 4.882 . 0 0 "[ . 1 . 2]" 1
103 1 9 LYS HB3 1 15 SER HB2 . . 5.240 4.630 4.424 5.241 0.001 2 0 "[ . 1 . 2]" 1
104 1 9 LYS HD2 1 13 GLY HA3 . . 5.500 5.386 5.176 5.501 0.001 19 0 "[ . 1 . 2]" 1
105 1 9 LYS HD3 1 13 GLY HA3 . . 5.500 5.134 4.945 5.288 . 0 0 "[ . 1 . 2]" 1
106 1 9 LYS HB2 1 13 GLY HA3 . . 4.550 4.062 3.735 4.186 . 0 0 "[ . 1 . 2]" 1
107 1 3 ALA MB 1 4 SER HA . . 4.680 4.477 4.420 4.626 . 0 0 "[ . 1 . 2]" 1
108 1 9 LYS HA 1 9 LYS HG2 . . 3.470 2.684 2.504 2.746 . 0 0 "[ . 1 . 2]" 1
109 1 9 LYS HA 1 9 LYS HG3 . . 3.550 3.297 3.214 3.413 . 0 0 "[ . 1 . 2]" 1
110 1 8 LYS HA 1 8 LYS HG2 . . 4.100 2.452 2.129 2.723 . 0 0 "[ . 1 . 2]" 1
111 1 8 LYS HA 1 8 LYS HG3 . . 4.100 2.802 2.425 3.596 . 0 0 "[ . 1 . 2]" 1
112 1 7 ARG HA 1 7 ARG HG2 . . 4.150 2.424 2.175 2.799 . 0 0 "[ . 1 . 2]" 1
113 1 7 ARG HA 1 7 ARG HG3 . . 4.150 3.260 2.730 3.757 . 0 0 "[ . 1 . 2]" 1
114 1 2 CYS HA 1 3 ALA MB . . 4.250 4.170 4.112 4.231 . 0 0 "[ . 1 . 2]" 1
115 1 9 LYS HG3 1 14 CYS HA . . 4.400 2.818 2.570 3.060 . 0 0 "[ . 1 . 2]" 1
116 1 3 ALA MB 1 4 SER QB . . 4.040 3.250 3.178 3.302 . 0 0 "[ . 1 . 2]" 1
117 1 2 CYS HB3 1 6 CYS HB2 . . 3.310 2.061 1.999 2.208 . 0 0 "[ . 1 . 2]" 1
118 1 2 CYS HB2 1 6 CYS HB2 . . 3.430 3.171 2.926 3.424 . 0 0 "[ . 1 . 2]" 1
119 1 10 ARG HB3 1 10 ARG QD . . 3.680 2.544 2.025 3.450 . 0 0 "[ . 1 . 2]" 1
120 1 9 LYS HB3 1 9 LYS QE . . 4.590 3.235 2.510 3.525 . 0 0 "[ . 1 . 2]" 1
121 1 6 CYS HB3 1 14 CYS HB2 . . 3.880 3.666 3.576 3.783 . 0 0 "[ . 1 . 2]" 1
122 1 6 CYS HB3 1 14 CYS HB3 . . 3.780 2.312 2.077 2.459 . 0 0 "[ . 1 . 2]" 1
123 1 6 CYS HB3 1 15 SER H . . 4.860 3.307 2.818 3.677 . 0 0 "[ . 1 . 2]" 1
124 1 6 CYS HB2 1 14 CYS HB3 . . 4.590 2.478 2.092 2.824 . 0 0 "[ . 1 . 2]" 1
125 1 6 CYS HB2 1 14 CYS HB2 . . 4.750 3.626 3.215 3.983 . 0 0 "[ . 1 . 2]" 1
126 1 10 ARG HA 1 10 ARG QD . . 4.010 3.629 1.998 4.010 0.000 6 0 "[ . 1 . 2]" 1
127 1 3 ALA MB 1 6 CYS HB3 . . 4.990 4.938 4.704 4.991 0.001 8 0 "[ . 1 . 2]" 1
128 1 2 CYS HB3 1 3 ALA MB . . 4.500 3.838 3.692 3.969 . 0 0 "[ . 1 . 2]" 1
129 1 6 CYS HA 1 7 ARG HG2 . . 5.500 4.768 3.666 5.487 . 0 0 "[ . 1 . 2]" 1
130 1 6 CYS HA 1 7 ARG HG3 . . 5.500 4.559 3.713 5.487 . 0 0 "[ . 1 . 2]" 1
131 1 6 CYS HB3 1 14 CYS HA . . 4.960 3.878 3.499 4.131 . 0 0 "[ . 1 . 2]" 1
132 1 2 CYS HB2 1 14 CYS HA . . 4.980 4.613 4.400 4.893 . 0 0 "[ . 1 . 2]" 1
133 1 2 CYS HB3 1 14 CYS HA . . 4.600 4.127 3.947 4.401 . 0 0 "[ . 1 . 2]" 1
134 1 14 CYS HA 1 15 SER HB2 . . 5.310 4.400 4.121 4.913 . 0 0 "[ . 1 . 2]" 1
135 1 14 CYS HA 1 15 SER HB3 . . 5.020 4.777 4.336 4.983 . 0 0 "[ . 1 . 2]" 1
136 1 9 LYS HD3 1 15 SER HA . . 4.970 2.610 2.324 3.163 . 0 0 "[ . 1 . 2]" 1
137 1 9 LYS HB3 1 12 GLY H . . 5.290 4.132 3.868 4.212 . 0 0 "[ . 1 . 2]" 1
138 1 9 LYS HB2 1 12 GLY H . . 4.780 2.960 2.900 3.054 . 0 0 "[ . 1 . 2]" 1
139 1 9 LYS HD3 1 15 SER H . . 5.500 3.199 2.754 3.665 . 0 0 "[ . 1 . 2]" 1
140 1 9 LYS HG3 1 15 SER H . . 4.630 2.760 2.244 3.332 . 0 0 "[ . 1 . 2]" 1
141 1 11 HIS HB3 1 12 GLY H . . 5.270 3.985 3.849 4.121 . 0 0 "[ . 1 . 2]" 1
142 1 11 HIS HB2 1 12 GLY H . . 5.270 3.190 3.149 3.337 . 0 0 "[ . 1 . 2]" 1
143 1 7 ARG H 1 14 CYS HB2 . . 5.500 5.500 5.488 5.501 0.001 9 0 "[ . 1 . 2]" 1
144 1 2 CYS HB3 1 5 GLY H . . 5.500 4.920 4.475 5.145 . 0 0 "[ . 1 . 2]" 1
145 1 2 CYS HB3 1 7 ARG H . . 5.500 4.543 4.415 4.679 . 0 0 "[ . 1 . 2]" 1
146 1 8 LYS HA 1 15 SER H . . 5.280 3.761 3.506 3.973 . 0 0 "[ . 1 . 2]" 1
147 1 1 TRP HZ3 1 2 CYS HA . . 5.060 3.611 3.313 3.941 . 0 0 "[ . 1 . 2]" 1
148 1 9 LYS H 1 15 SER H . . 5.340 4.762 4.294 5.298 . 0 0 "[ . 1 . 2]" 1
149 1 10 ARG HB3 1 11 HIS HD2 . . 4.910 3.774 2.199 4.874 . 0 0 "[ . 1 . 2]" 1
150 1 7 ARG H 1 7 ARG HD2 . . 5.500 4.935 4.237 5.498 . 0 0 "[ . 1 . 2]" 1
151 1 7 ARG H 1 7 ARG HD3 . . 5.500 5.141 4.630 5.499 . 0 0 "[ . 1 . 2]" 1
152 1 2 CYS HB2 1 6 CYS H . . 4.910 3.541 3.101 3.692 . 0 0 "[ . 1 . 2]" 1
153 1 15 SER HB3 1 16 CYS H . . 5.460 4.241 3.891 4.449 . 0 0 "[ . 1 . 2]" 1
154 1 15 SER HB2 1 16 CYS H . . 5.500 4.424 4.095 4.662 . 0 0 "[ . 1 . 2]" 1
155 1 6 CYS HB3 1 16 CYS H . . 5.500 4.769 4.284 5.107 . 0 0 "[ . 1 . 2]" 1
156 1 6 CYS HB2 1 16 CYS HA . . 5.180 5.015 4.769 5.181 0.001 17 0 "[ . 1 . 2]" 1
157 1 2 CYS HA 1 14 CYS HB2 . . 5.500 5.080 4.779 5.436 . 0 0 "[ . 1 . 2]" 1
158 1 14 CYS HB2 1 15 SER HA . . 5.500 4.975 4.621 5.262 . 0 0 "[ . 1 . 2]" 1
159 1 2 CYS HA 1 14 CYS HB3 . . 5.110 4.411 4.180 4.690 . 0 0 "[ . 1 . 2]" 1
160 1 7 ARG HA 1 7 ARG HD2 . . 5.180 3.848 2.112 4.745 . 0 0 "[ . 1 . 2]" 1
161 1 7 ARG HA 1 7 ARG HD3 . . 5.180 3.993 2.316 4.764 . 0 0 "[ . 1 . 2]" 1
162 1 8 LYS HA 1 9 LYS HB2 . . 4.860 4.727 4.602 4.756 . 0 0 "[ . 1 . 2]" 1
163 1 5 GLY QA 1 6 CYS H . . 3.090 2.846 2.751 2.869 . 0 0 "[ . 1 . 2]" 1
164 1 7 ARG H 1 7 ARG QB . . 3.090 2.304 2.192 2.522 . 0 0 "[ . 1 . 2]" 1
165 1 7 ARG H 1 7 ARG QG . . 4.230 3.014 2.439 3.205 . 0 0 "[ . 1 . 2]" 1
166 1 7 ARG HA 1 7 ARG QG . . 3.510 2.353 2.136 2.723 . 0 0 "[ . 1 . 2]" 1
167 1 7 ARG HA 1 7 ARG QD . . 4.420 3.360 2.099 4.127 . 0 0 "[ . 1 . 2]" 1
168 1 7 ARG QB 1 7 ARG QD . . 3.260 2.272 2.092 2.688 . 0 0 "[ . 1 . 2]" 1
169 1 7 ARG QB 1 8 LYS H . . 3.590 2.897 2.541 3.424 . 0 0 "[ . 1 . 2]" 1
170 1 7 ARG QB 1 15 SER HB2 . . 4.250 3.722 3.310 4.057 . 0 0 "[ . 1 . 2]" 1
171 1 7 ARG QB 1 15 SER HB3 . . 3.720 2.537 1.994 3.051 . 0 0 "[ . 1 . 2]" 1
172 1 7 ARG QG 1 8 LYS H . . 4.710 3.885 3.521 4.352 . 0 0 "[ . 1 . 2]" 1
173 1 8 LYS H 1 8 LYS QB . . 2.850 2.135 2.043 2.182 . 0 0 "[ . 1 . 2]" 1
174 1 8 LYS H 1 8 LYS QG . . 3.380 3.146 2.993 3.368 . 0 0 "[ . 1 . 2]" 1
175 1 8 LYS HA 1 8 LYS QG . . 3.570 2.260 2.082 2.362 . 0 0 "[ . 1 . 2]" 1
176 1 8 LYS QB 1 9 LYS H . . 3.400 2.692 2.397 2.995 . 0 0 "[ . 1 . 2]" 1
177 1 8 LYS QG 1 9 LYS H . . 3.780 3.264 2.630 3.773 . 0 0 "[ . 1 . 2]" 1
178 1 10 ARG H 1 10 ARG QG . . 4.100 2.950 1.992 4.022 . 0 0 "[ . 1 . 2]" 1
179 1 10 ARG HA 1 10 ARG QG . . 3.540 2.832 2.148 3.432 . 0 0 "[ . 1 . 2]" 1
180 1 10 ARG QB 1 10 ARG QD . . 3.190 2.141 1.992 2.695 . 0 0 "[ . 1 . 2]" 1
181 1 10 ARG QB 1 11 HIS H . . 4.240 2.981 2.499 3.648 . 0 0 "[ . 1 . 2]" 1
182 1 10 ARG QB 1 11 HIS HD2 . . 4.160 3.177 2.185 4.168 0.008 17 0 "[ . 1 . 2]" 1
183 1 10 ARG QG 1 11 HIS HD2 . . 4.160 3.094 1.980 4.160 . 11 0 "[ . 1 . 2]" 1
184 1 12 GLY QA 1 13 GLY H . . 2.990 2.880 2.876 2.886 . 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 6
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 363.301
_Distance_constraint_stats_list.Viol_max 0.596
_Distance_constraint_stats_list.Viol_rms 0.1343
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1514
_Distance_constraint_stats_list.Viol_average_violations_only 0.1553
_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 2 CYS 5.551 0.363 16 0 "[ . 1 . 2]"
1 6 CYS 12.614 0.596 16 4 "[ * . 1 .+* -]"
1 14 CYS 5.551 0.363 16 0 "[ . 1 . 2]"
1 16 CYS 12.614 0.596 16 4 "[ * . 1 .+* -]"
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 CYS SG 1 14 CYS SG . . 1.980 2.102 1.980 2.121 0.141 13 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 14 CYS CB . . 2.900 2.983 2.899 3.263 0.363 16 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 14 CYS SG . . 2.900 2.973 2.899 3.070 0.170 17 0 "[ . 1 . 2]" 2
4 1 6 CYS SG 1 16 CYS SG . . 1.980 2.083 1.979 2.121 0.141 13 0 "[ . 1 . 2]" 2
5 1 6 CYS SG 1 16 CYS CB . . 2.900 3.038 2.937 3.138 0.238 6 0 "[ . 1 . 2]" 2
6 1 6 CYS CB 1 16 CYS SG . . 2.900 3.290 3.013 3.496 0.596 16 4 "[ * . 1 .+* -]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, June 11, 2024 11:23:16 AM GMT (wattos1)