NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643630 |
6my2   |
30535 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6my2
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 7
_Distance_constraint_stats_list.Viol_total 0.059
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0004
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.001 0.000 6 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.001 0.001 13 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 4 0 "[ . 1 . 2]"
1 7 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 18 0 "[ . 1 . 2]"
1 11 CYS 0.001 0.001 13 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 4 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.001 0.001 6 0 "[ . 1 . 2]"
1 16 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.001 0.001 6 0 "[ . 1 . 2]"
1 18 ARG 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 6 CYS HA 1 7 TYR H . . 2.730 2.144 2.143 2.146 . 0 0 "[ . 1 . 2]" 1
2 1 12 VAL H 1 12 VAL MG1 . . 3.660 3.213 3.078 3.298 . 0 0 "[ . 1 . 2]" 1
3 1 12 VAL H 1 12 VAL MG2 . . 4.250 2.273 2.170 2.367 . 0 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 13 THR MG . . 4.050 3.509 3.049 3.907 . 0 0 "[ . 1 . 2]" 1
5 1 8 LYS H 1 8 LYS HG3 . . 4.020 2.988 2.601 4.019 . 0 0 "[ . 1 . 2]" 1
6 1 8 LYS H 1 8 LYS HG2 . . 4.020 3.300 2.495 3.959 . 0 0 "[ . 1 . 2]" 1
7 1 13 THR MG 1 14 TYR H . . 3.500 2.919 2.571 3.171 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU H 1 5 LEU QB . . 3.230 2.513 2.326 2.556 . 0 0 "[ . 1 . 2]" 1
9 1 8 LYS H 1 8 LYS QB . . 3.580 3.296 3.235 3.368 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QB . . 3.590 2.774 2.445 3.207 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG HG3 . . 4.200 3.311 2.179 4.197 . 0 0 "[ . 1 . 2]" 1
12 1 11 CYS HB3 1 12 VAL H . . 3.620 3.101 3.017 3.200 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HB2 1 3 ARG H . . 3.900 3.577 3.174 3.869 . 0 0 "[ . 1 . 2]" 1
14 1 14 TYR H 1 14 TYR HB2 . . 3.710 2.419 2.351 2.481 . 0 0 "[ . 1 . 2]" 1
15 1 14 TYR H 1 14 TYR HB3 . . 3.710 3.642 3.572 3.681 . 0 0 "[ . 1 . 2]" 1
16 1 7 TYR QB 1 8 LYS H . . 3.510 3.499 3.447 3.510 . 0 0 "[ . 1 . 2]" 1
17 1 2 CYS HB3 1 3 ARG H . . 3.900 2.517 2.199 2.810 . 0 0 "[ . 1 . 2]" 1
18 1 8 LYS H 1 8 LYS HA . . 2.820 2.279 2.277 2.280 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG HA 1 5 LEU H . . 2.700 2.159 2.140 2.176 . 0 0 "[ . 1 . 2]" 1
20 1 7 TYR HA 1 8 LYS H . . 2.820 2.191 2.185 2.201 . 0 0 "[ . 1 . 2]" 1
21 1 11 CYS HA 1 12 VAL H . . 2.700 2.184 2.165 2.202 . 0 0 "[ . 1 . 2]" 1
22 1 2 CYS HA 1 3 ARG H . . 2.640 2.385 2.263 2.549 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 15 CYS HA . . 3.920 3.795 3.647 3.920 0.000 6 0 "[ . 1 . 2]" 1
24 1 13 THR H 1 14 TYR H . . 4.590 4.414 4.326 4.471 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS H 1 9 GLN H . . 3.810 2.820 2.807 2.826 . 0 0 "[ . 1 . 2]" 1
26 1 15 CYS H 1 16 ARG H . . 4.530 4.401 4.308 4.501 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU H 1 5 LEU MD1 . . 5.230 4.420 4.266 4.611 . 0 0 "[ . 1 . 2]" 1
28 1 3 ARG H 1 3 ARG QD . . 4.790 4.263 3.645 4.745 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG H 1 3 ARG HG2 . . 4.200 3.069 2.126 3.987 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU QB 1 6 CYS H . . 3.780 3.690 3.592 3.776 . 0 0 "[ . 1 . 2]" 1
31 1 10 ARG HB3 1 11 CYS H . . 4.530 4.254 4.188 4.310 . 0 0 "[ . 1 . 2]" 1
32 1 10 ARG HB2 1 11 CYS H . . 4.530 4.358 4.302 4.412 . 0 0 "[ . 1 . 2]" 1
33 1 11 CYS H 1 11 CYS HB3 . . 3.930 3.688 3.674 3.722 . 0 0 "[ . 1 . 2]" 1
34 1 6 CYS H 1 6 CYS HB2 . . 3.190 2.606 2.484 2.660 . 0 0 "[ . 1 . 2]" 1
35 1 15 CYS H 1 15 CYS QB . . 3.020 2.627 2.541 2.682 . 0 0 "[ . 1 . 2]" 1
36 1 11 CYS H 1 11 CYS HB2 . . 3.300 2.544 2.509 2.591 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 6 CYS H . . 2.900 2.165 2.140 2.207 . 0 0 "[ . 1 . 2]" 1
38 1 10 ARG HA 1 11 CYS H . . 2.750 2.140 2.139 2.141 . 0 0 "[ . 1 . 2]" 1
39 1 7 TYR H 1 7 TYR QB . . 3.150 2.607 2.591 2.704 . 0 0 "[ . 1 . 2]" 1
40 1 6 CYS HB3 1 7 TYR H . . 3.700 3.366 3.344 3.372 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG H 1 4 ARG HB2 . . 3.310 2.708 2.497 2.997 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG H 1 4 ARG HB3 . . 3.310 2.670 2.403 2.884 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG H 1 4 ARG HG2 . . 5.290 4.536 4.353 4.702 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG H 1 4 ARG HG3 . . 5.290 4.523 4.401 4.675 . 0 0 "[ . 1 . 2]" 1
45 1 3 ARG QB 1 4 ARG H . . 3.500 2.906 2.480 3.267 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR H 1 11 CYS HA . . 3.670 3.487 3.483 3.498 . 0 0 "[ . 1 . 2]" 1
47 1 3 ARG HA 1 4 ARG H . . 2.690 2.223 2.144 2.365 . 0 0 "[ . 1 . 2]" 1
48 1 10 ARG H 1 11 CYS H . . 4.610 4.114 4.111 4.118 . 0 0 "[ . 1 . 2]" 1
49 1 7 TYR H 1 10 ARG H . . 3.610 2.839 2.661 2.862 . 0 0 "[ . 1 . 2]" 1
50 1 16 ARG H 1 17 GLY H . . 4.780 4.497 4.476 4.516 . 0 0 "[ . 1 . 2]" 1
51 1 9 GLN H 1 10 ARG H . . 3.180 2.641 2.638 2.659 . 0 0 "[ . 1 . 2]" 1
52 1 12 VAL MG1 1 13 THR H . . 4.070 3.697 3.612 3.813 . 0 0 "[ . 1 . 2]" 1
53 1 16 ARG HB3 1 17 GLY H . . 4.360 3.813 3.302 4.265 . 0 0 "[ . 1 . 2]" 1
54 1 16 ARG HB2 1 17 GLY H . . 4.360 3.809 3.280 4.343 . 0 0 "[ . 1 . 2]" 1
55 1 12 VAL HB 1 13 THR H . . 3.450 2.937 2.743 3.106 . 0 0 "[ . 1 . 2]" 1
56 1 15 CYS QB 1 17 GLY H . . 5.100 5.062 5.008 5.101 0.001 6 0 "[ . 1 . 2]" 1
57 1 13 THR H 1 13 THR HB . . 2.960 2.838 2.765 2.889 . 0 0 "[ . 1 . 2]" 1
58 1 12 VAL HA 1 13 THR H . . 2.640 2.213 2.173 2.264 . 0 0 "[ . 1 . 2]" 1
59 1 16 ARG HA 1 17 GLY H . . 3.020 2.151 2.145 2.159 . 0 0 "[ . 1 . 2]" 1
60 1 7 TYR HA 1 9 GLN H . . 4.380 3.716 3.707 3.724 . 0 0 "[ . 1 . 2]" 1
61 1 8 LYS HA 1 9 GLN H . . 3.500 2.778 2.767 2.782 . 0 0 "[ . 1 . 2]" 1
62 1 16 ARG H 1 16 ARG HG3 . . 3.880 2.937 2.076 3.707 . 0 0 "[ . 1 . 2]" 1
63 1 15 CYS QB 1 16 ARG H . . 3.460 3.087 2.779 3.212 . 0 0 "[ . 1 . 2]" 1
64 1 2 CYS HA 1 16 ARG H . . 4.060 3.735 3.484 4.002 . 0 0 "[ . 1 . 2]" 1
65 1 15 CYS HA 1 16 ARG H . . 2.790 2.171 2.147 2.253 . 0 0 "[ . 1 . 2]" 1
66 1 7 TYR QB 1 10 ARG H . . 4.540 4.369 4.360 4.398 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLN HB2 1 10 ARG H . . 4.810 4.158 4.157 4.160 . 0 0 "[ . 1 . 2]" 1
68 1 10 ARG H 1 10 ARG HB3 . . 3.530 2.846 2.786 2.919 . 0 0 "[ . 1 . 2]" 1
69 1 10 ARG H 1 10 ARG HB2 . . 3.530 3.212 3.122 3.296 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS QB 1 10 ARG H . . 4.100 4.020 4.001 4.032 . 0 0 "[ . 1 . 2]" 1
71 1 12 VAL HB 1 14 TYR QE . . 4.150 3.908 3.682 4.140 . 0 0 "[ . 1 . 2]" 1
72 1 5 LEU QB 1 14 TYR QD . . 3.990 2.993 2.338 3.431 . 0 0 "[ . 1 . 2]" 1
73 1 7 TYR QD 1 8 LYS QB . . 4.270 3.994 3.856 4.171 . 0 0 "[ . 1 . 2]" 1
74 1 7 TYR HA 1 7 TYR QD . . 3.410 2.199 2.176 2.289 . 0 0 "[ . 1 . 2]" 1
75 1 14 TYR H 1 14 TYR QD . . 3.780 3.560 3.201 3.690 . 0 0 "[ . 1 . 2]" 1
76 1 7 TYR QD 1 8 LYS H . . 4.130 3.470 3.429 3.630 . 0 0 "[ . 1 . 2]" 1
77 1 14 TYR QD 1 15 CYS H . . 4.260 3.666 3.530 3.752 . 0 0 "[ . 1 . 2]" 1
78 1 7 TYR H 1 7 TYR QD . . 4.310 4.303 4.288 4.310 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS HA 1 8 LYS HG3 . . 4.200 3.179 2.662 3.810 . 0 0 "[ . 1 . 2]" 1
80 1 2 CYS HA 1 15 CYS HA . . 3.080 2.370 2.180 2.547 . 0 0 "[ . 1 . 2]" 1
81 1 17 GLY QA 1 18 ARG H . . 3.490 2.233 2.110 2.752 . 0 0 "[ . 1 . 2]" 1
82 1 2 CYS HA 1 15 CYS QB . . 3.890 3.781 3.647 3.877 . 0 0 "[ . 1 . 2]" 1
83 1 4 ARG HA 1 4 ARG QD . . 4.190 3.960 3.627 4.182 . 0 0 "[ . 1 . 2]" 1
84 1 7 TYR QB 1 9 GLN H . . 5.050 5.010 4.991 5.021 . 0 0 "[ . 1 . 2]" 1
85 1 11 CYS HB2 1 12 VAL H . . 4.160 4.059 3.995 4.121 . 0 0 "[ . 1 . 2]" 1
86 1 4 ARG HG2 1 11 CYS HB3 . . 4.670 3.845 2.561 4.629 . 0 0 "[ . 1 . 2]" 1
87 1 4 ARG HG3 1 11 CYS HB3 . . 4.670 3.809 2.948 4.414 . 0 0 "[ . 1 . 2]" 1
88 1 6 CYS HA 1 11 CYS HB3 . . 4.420 3.981 3.828 4.042 . 0 0 "[ . 1 . 2]" 1
89 1 6 CYS HB3 1 11 CYS HA . . 4.530 3.513 3.458 3.941 . 0 0 "[ . 1 . 2]" 1
90 1 6 CYS H 1 6 CYS HB3 . . 3.920 3.738 3.672 3.776 . 0 0 "[ . 1 . 2]" 1
91 1 12 VAL H 1 12 VAL HB . . 4.040 3.859 3.841 3.877 . 0 0 "[ . 1 . 2]" 1
92 1 9 GLN H 1 9 GLN QG . . 3.360 2.809 2.688 3.076 . 0 0 "[ . 1 . 2]" 1
93 1 9 GLN HB3 1 10 ARG H . . 4.810 4.517 4.508 4.521 . 0 0 "[ . 1 . 2]" 1
94 1 9 GLN QG 1 10 ARG H . . 5.150 4.506 4.423 4.736 . 0 0 "[ . 1 . 2]" 1
95 1 16 ARG H 1 16 ARG HG2 . . 3.880 2.720 1.951 3.719 . 0 0 "[ . 1 . 2]" 1
96 1 8 LYS QB 1 9 GLN H . . 3.900 3.865 3.861 3.875 . 0 0 "[ . 1 . 2]" 1
97 1 5 LEU H 1 5 LEU HG . . 4.720 4.521 4.287 4.717 . 0 0 "[ . 1 . 2]" 1
98 1 4 ARG HG2 1 5 LEU H . . 4.610 3.732 3.176 4.189 . 0 0 "[ . 1 . 2]" 1
99 1 4 ARG HG3 1 5 LEU H . . 4.610 3.725 3.202 4.287 . 0 0 "[ . 1 . 2]" 1
100 1 5 LEU QB 1 12 VAL H . . 4.420 4.350 4.000 4.412 . 0 0 "[ . 1 . 2]" 1
101 1 13 THR H 1 13 THR MG . . 4.060 3.774 3.759 3.800 . 0 0 "[ . 1 . 2]" 1
102 1 12 VAL MG2 1 13 THR H . . 3.990 3.912 3.739 3.985 . 0 0 "[ . 1 . 2]" 1
103 1 5 LEU H 1 5 LEU MD2 . . 5.230 4.339 3.837 4.515 . 0 0 "[ . 1 . 2]" 1
104 1 7 TYR H 1 12 VAL MG1 . . 5.360 5.102 4.895 5.279 . 0 0 "[ . 1 . 2]" 1
105 1 12 VAL MG2 1 14 TYR QD . . 4.640 3.252 2.680 3.467 . 0 0 "[ . 1 . 2]" 1
106 1 12 VAL MG1 1 14 TYR QE . . 5.040 4.253 4.119 4.396 . 0 0 "[ . 1 . 2]" 1
107 1 5 LEU MD1 1 14 TYR QE . . 5.230 4.868 3.769 5.227 . 0 0 "[ . 1 . 2]" 1
108 1 5 LEU MD2 1 14 TYR QE . . 5.230 3.253 2.144 4.745 . 0 0 "[ . 1 . 2]" 1
109 1 12 VAL MG2 1 14 TYR QE . . 4.470 2.465 2.042 2.653 . 0 0 "[ . 1 . 2]" 1
110 1 5 LEU QB 1 14 TYR QE . . 4.330 3.269 2.453 4.083 . 0 0 "[ . 1 . 2]" 1
111 1 8 LYS HA 1 8 LYS HG2 . . 4.200 2.594 2.342 2.789 . 0 0 "[ . 1 . 2]" 1
112 1 12 VAL HA 1 12 VAL MG2 . . 3.700 3.196 3.191 3.202 . 0 0 "[ . 1 . 2]" 1
113 1 2 CYS HA 1 13 THR MG . . 4.420 4.185 3.939 4.406 . 0 0 "[ . 1 . 2]" 1
114 1 4 ARG HA 1 13 THR MG . . 4.220 3.810 3.578 3.972 . 0 0 "[ . 1 . 2]" 1
115 1 13 THR MG 1 14 TYR HA . . 4.730 4.336 4.134 4.532 . 0 0 "[ . 1 . 2]" 1
116 1 8 LYS HA 1 9 GLN QG . . 4.260 3.139 3.063 3.215 . 0 0 "[ . 1 . 2]" 1
117 1 12 VAL HB 1 14 TYR H . . 5.500 5.288 5.078 5.443 . 0 0 "[ . 1 . 2]" 1
118 1 5 LEU H 1 11 CYS HB3 . . 5.090 4.821 4.751 4.934 . 0 0 "[ . 1 . 2]" 1
119 1 3 ARG H 1 4 ARG HA . . 4.930 4.828 4.713 4.929 . 0 0 "[ . 1 . 2]" 1
120 1 2 CYS HA 1 14 TYR H . . 5.280 4.790 4.519 5.194 . 0 0 "[ . 1 . 2]" 1
121 1 5 LEU H 1 6 CYS HA . . 5.500 4.828 4.765 5.045 . 0 0 "[ . 1 . 2]" 1
122 1 5 LEU H 1 11 CYS HA . . 4.710 4.706 4.670 4.711 0.001 13 0 "[ . 1 . 2]" 1
123 1 6 CYS HB3 1 10 ARG H . . 4.890 3.488 3.435 3.882 . 0 0 "[ . 1 . 2]" 1
124 1 8 LYS HA 1 10 ARG H . . 5.190 4.597 4.582 4.600 . 0 0 "[ . 1 . 2]" 1
125 1 10 ARG H 1 10 ARG QD . . 5.240 4.865 4.462 5.151 . 0 0 "[ . 1 . 2]" 1
126 1 6 CYS HA 1 10 ARG H . . 4.700 4.005 3.979 4.055 . 0 0 "[ . 1 . 2]" 1
127 1 12 VAL MG2 1 14 TYR H . . 4.630 4.411 4.174 4.621 . 0 0 "[ . 1 . 2]" 1
128 1 6 CYS HB3 1 9 GLN H . . 4.920 4.529 4.489 4.664 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS H 1 10 ARG H . . 5.020 4.184 4.179 4.188 . 0 0 "[ . 1 . 2]" 1
130 1 3 ARG H 1 16 ARG H . . 5.500 5.424 5.148 5.499 . 0 0 "[ . 1 . 2]" 1
131 1 5 LEU H 1 6 CYS H . . 4.910 4.338 4.226 4.405 . 0 0 "[ . 1 . 2]" 1
132 1 14 TYR H 1 15 CYS H . . 5.280 4.302 4.250 4.393 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR H 1 14 TYR QD . . 5.500 5.455 5.360 5.500 . 0 0 "[ . 1 . 2]" 1
134 1 4 ARG HE 1 11 CYS HB3 . . 4.860 4.088 3.048 4.860 . 0 0 "[ . 1 . 2]" 1
135 1 16 ARG H 1 17 GLY QA . . 5.000 4.930 4.853 4.987 . 0 0 "[ . 1 . 2]" 1
136 1 13 THR HB 1 14 TYR H . . 4.410 4.075 3.993 4.175 . 0 0 "[ . 1 . 2]" 1
137 1 16 ARG H 1 16 ARG QD . . 4.870 3.998 3.543 4.393 . 0 0 "[ . 1 . 2]" 1
138 1 3 ARG QD 1 4 ARG H . . 4.940 4.350 3.510 4.937 . 0 0 "[ . 1 . 2]" 1
139 1 13 THR MG 1 15 CYS H . . 4.750 4.519 4.309 4.748 . 0 0 "[ . 1 . 2]" 1
140 1 4 ARG H 1 13 THR MG . . 5.000 4.963 4.797 4.998 . 0 0 "[ . 1 . 2]" 1
141 1 11 CYS HA 1 12 VAL MG1 . . 4.540 3.831 3.695 3.940 . 0 0 "[ . 1 . 2]" 1
142 1 6 CYS HA 1 12 VAL MG1 . . 5.130 5.067 4.887 5.130 0.000 4 0 "[ . 1 . 2]" 1
143 1 5 LEU QB 1 6 CYS HA . . 4.760 4.558 4.362 4.737 . 0 0 "[ . 1 . 2]" 1
144 1 15 CYS HA 1 16 ARG HG3 . . 5.500 4.760 3.857 5.439 . 0 0 "[ . 1 . 2]" 1
145 1 15 CYS HA 1 16 ARG HG2 . . 5.500 4.416 3.899 5.312 . 0 0 "[ . 1 . 2]" 1
146 1 9 GLN HA 1 9 GLN QG . . 3.320 2.722 2.505 3.184 . 0 0 "[ . 1 . 2]" 1
147 1 5 LEU H 1 14 TYR QE . . 5.500 5.016 4.272 5.499 . 0 0 "[ . 1 . 2]" 1
148 1 14 TYR H 1 14 TYR QE . . 5.500 5.217 5.108 5.379 . 0 0 "[ . 1 . 2]" 1
149 1 2 CYS QB 1 3 ARG H . . 3.220 2.469 2.165 2.744 . 0 0 "[ . 1 . 2]" 1
150 1 2 CYS QB 1 13 THR MG . . 3.090 2.112 1.901 2.319 . 0 0 "[ . 1 . 2]" 1
151 1 2 CYS QB 1 14 TYR H . . 4.570 3.637 3.244 4.263 . 0 0 "[ . 1 . 2]" 1
152 1 2 CYS QB 1 15 CYS HA . . 4.310 3.477 3.158 3.862 . 0 0 "[ . 1 . 2]" 1
153 1 3 ARG H 1 3 ARG QG . . 3.590 2.679 2.071 3.132 . 0 0 "[ . 1 . 2]" 1
154 1 3 ARG QG 1 15 CYS HA . . 5.340 4.667 4.204 5.217 . 0 0 "[ . 1 . 2]" 1
155 1 4 ARG H 1 4 ARG QB . . 2.870 2.376 2.271 2.490 . 0 0 "[ . 1 . 2]" 1
156 1 4 ARG H 1 4 ARG QG . . 4.560 4.031 3.959 4.102 . 0 0 "[ . 1 . 2]" 1
157 1 4 ARG HA 1 4 ARG QG . . 3.400 2.341 2.187 2.495 . 0 0 "[ . 1 . 2]" 1
158 1 4 ARG QB 1 4 ARG HE . . 4.760 3.409 2.154 4.196 . 0 0 "[ . 1 . 2]" 1
159 1 4 ARG QG 1 5 LEU H . . 4.000 3.244 3.094 3.368 . 0 0 "[ . 1 . 2]" 1
160 1 4 ARG QG 1 11 CYS HB3 . . 4.030 3.322 2.413 3.523 . 0 0 "[ . 1 . 2]" 1
161 1 5 LEU H 1 5 LEU QD . . 4.160 3.889 3.575 3.962 . 0 0 "[ . 1 . 2]" 1
162 1 5 LEU QD 1 6 CYS H . . 4.180 2.641 2.097 3.250 . 0 0 "[ . 1 . 2]" 1
163 1 5 LEU QD 1 7 TYR H . . 5.010 4.219 3.265 4.795 . 0 0 "[ . 1 . 2]" 1
164 1 5 LEU QD 1 7 TYR QD . . 4.080 3.386 2.993 3.798 . 0 0 "[ . 1 . 2]" 1
165 1 5 LEU QD 1 14 TYR QD . . 4.000 3.437 2.442 3.888 . 0 0 "[ . 1 . 2]" 1
166 1 5 LEU QD 1 14 TYR QE . . 4.550 3.082 2.141 3.908 . 0 0 "[ . 1 . 2]" 1
167 1 7 TYR QD 1 8 LYS QG . . 4.180 2.747 2.331 3.280 . 0 0 "[ . 1 . 2]" 1
168 1 7 TYR QD 1 8 LYS QD . . 4.530 3.474 2.446 4.386 . 0 0 "[ . 1 . 2]" 1
169 1 7 TYR QE 1 8 LYS QG . . 4.450 3.550 3.438 3.819 . 0 0 "[ . 1 . 2]" 1
170 1 7 TYR QE 1 8 LYS QD . . 4.600 3.879 3.249 4.449 . 0 0 "[ . 1 . 2]" 1
171 1 8 LYS H 1 8 LYS QG . . 3.520 2.651 2.472 2.798 . 0 0 "[ . 1 . 2]" 1
172 1 8 LYS HA 1 8 LYS QG . . 3.440 2.455 2.300 2.675 . 0 0 "[ . 1 . 2]" 1
173 1 9 GLN H 1 9 GLN QB . . 3.500 3.414 3.408 3.418 . 0 0 "[ . 1 . 2]" 1
174 1 9 GLN QB 1 10 ARG H . . 4.130 3.842 3.839 3.843 . 0 0 "[ . 1 . 2]" 1
175 1 10 ARG H 1 10 ARG QG . . 4.180 4.147 4.107 4.180 0.000 18 0 "[ . 1 . 2]" 1
176 1 10 ARG QG 1 11 CYS H . . 4.300 2.991 2.915 3.254 . 0 0 "[ . 1 . 2]" 1
177 1 10 ARG QG 1 11 CYS HA . . 4.690 4.126 3.982 4.219 . 0 0 "[ . 1 . 2]" 1
178 1 14 TYR H 1 14 TYR QB . . 3.170 2.386 2.321 2.445 . 0 0 "[ . 1 . 2]" 1
179 1 15 CYS HA 1 16 ARG QB . . 4.710 4.359 4.274 4.471 . 0 0 "[ . 1 . 2]" 1
180 1 15 CYS HA 1 16 ARG QG . . 4.680 3.858 3.718 4.046 . 0 0 "[ . 1 . 2]" 1
181 1 16 ARG H 1 16 ARG QB . . 3.290 2.506 2.313 2.675 . 0 0 "[ . 1 . 2]" 1
182 1 16 ARG H 1 16 ARG QG . . 3.340 2.236 1.938 2.694 . 0 0 "[ . 1 . 2]" 1
183 1 16 ARG HA 1 16 ARG QG . . 3.590 2.901 2.267 3.415 . 0 0 "[ . 1 . 2]" 1
184 1 16 ARG QG 1 17 GLY H . . 4.560 4.222 4.045 4.479 . 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 120
_Distance_constraint_stats_list.Viol_total 156.692
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0342
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0653
_Distance_constraint_stats_list.Viol_average_violations_only 0.0653
_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 3.628 0.099 16 0 "[ . 1 . 2]"
1 6 CYS 4.207 0.100 17 0 "[ . 1 . 2]"
1 11 CYS 4.207 0.100 17 0 "[ . 1 . 2]"
1 15 CYS 3.628 0.099 16 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 CYS SG 1 11 CYS SG . . 2.000 2.037 2.000 2.093 0.093 9 0 "[ . 1 . 2]" 2
2 1 6 CYS SG 1 11 CYS CB . . 3.000 3.088 3.057 3.100 0.100 1 0 "[ . 1 . 2]" 2
3 1 6 CYS CB 1 11 CYS SG . . 3.000 3.085 3.054 3.100 0.100 17 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 15 CYS SG . . 2.000 2.019 2.000 2.089 0.089 18 0 "[ . 1 . 2]" 2
5 1 2 CYS CB 1 15 CYS SG . . 3.000 3.080 3.027 3.099 0.099 1 0 "[ . 1 . 2]" 2
6 1 2 CYS SG 1 15 CYS CB . . 3.000 3.083 3.034 3.099 0.099 16 0 "[ . 1 . 2]" 2
stop_
save_
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