NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530551 |
2lbz   |
17583 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lbz
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 190
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 29.442
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0102
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 0.104 0.015 19 0 "[ . 1 . 2]"
1 5 TRP 0.027 0.011 14 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.185 0.036 7 0 "[ . 1 . 2]"
1 8 LEU 0.369 0.023 16 0 "[ . 1 . 2]"
1 9 VAL 0.311 0.031 16 0 "[ . 1 . 2]"
1 10 CYS 0.300 0.036 7 0 "[ . 1 . 2]"
1 11 ALA 0.021 0.011 6 0 "[ . 1 . 2]"
1 12 ALA 0.232 0.031 16 0 "[ . 1 . 2]"
1 13 CYS 0.308 0.056 17 0 "[ . 1 . 2]"
1 15 VAL 0.007 0.005 8 0 "[ . 1 . 2]"
1 16 GLU 0.007 0.005 8 0 "[ . 1 . 2]"
1 17 LEU 0.013 0.008 9 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.320 0.056 17 0 "[ . 1 . 2]"
1 21 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 . 0.003 0.003 10 0 "[ . 1 . 2]"
1 23 ALA 0.025 0.007 16 0 "[ . 1 . 2]"
1 24 ALA 0.164 0.035 18 0 "[ . 1 . 2]"
1 25 . 0.052 0.007 20 0 "[ . 1 . 2]"
1 26 GLY 0.273 0.023 16 0 "[ . 1 . 2]"
1 27 ALA 0.029 0.010 14 0 "[ . 1 . 2]"
1 28 . 0.088 0.015 19 0 "[ . 1 . 2]"
1 29 THR 0.065 0.011 14 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 10 0 "[ . 1 . 2]"
1 31 SER 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 25 . HB 1 27 ALA H . . 4.270 3.424 3.278 3.541 . 0 0 "[ . 1 . 2]" 1
2 1 27 ALA H 1 27 ALA MB . . 2.910 2.182 2.072 2.234 . 0 0 "[ . 1 . 2]" 1
3 1 27 ALA H 1 30 ALA MB . . 5.030 4.734 4.141 5.030 0.000 10 0 "[ . 1 . 2]" 1
4 1 22 . H 1 23 ALA H . . 3.720 2.617 2.599 2.674 . 0 0 "[ . 1 . 2]" 1
5 1 10 CYS HB3 1 23 ALA H . . 3.940 2.651 2.280 2.902 . 0 0 "[ . 1 . 2]" 1
6 1 23 ALA H 1 23 ALA MB . . 3.390 2.197 2.061 2.235 . 0 0 "[ . 1 . 2]" 1
7 1 21 VAL H 1 22 . H . . 3.790 2.643 2.635 2.664 . 0 0 "[ . 1 . 2]" 1
8 1 20 LEU HA 1 22 . H . . 4.730 3.790 3.664 4.066 . 0 0 "[ . 1 . 2]" 1
9 1 10 CYS HB3 1 22 . H . . 4.100 3.451 2.526 3.960 . 0 0 "[ . 1 . 2]" 1
10 1 17 LEU H 1 18 LEU H . . 4.210 2.347 1.929 2.775 . 0 0 "[ . 1 . 2]" 1
11 1 27 ALA HA 1 30 ALA H . . 4.100 3.111 2.981 3.204 . 0 0 "[ . 1 . 2]" 1
12 1 30 ALA H 1 30 ALA MB . . 3.090 2.213 2.083 2.286 . 0 0 "[ . 1 . 2]" 1
13 1 29 THR MG 1 30 ALA H . . 4.700 3.444 2.216 3.960 . 0 0 "[ . 1 . 2]" 1
14 1 23 ALA H 1 24 ALA H . . 3.410 2.756 2.728 2.778 . 0 0 "[ . 1 . 2]" 1
15 1 10 CYS H 1 11 ALA H . . 3.220 2.560 2.556 2.569 . 0 0 "[ . 1 . 2]" 1
16 1 22 . HB 1 24 ALA H . . 4.480 3.267 3.184 3.400 . 0 0 "[ . 1 . 2]" 1
17 1 23 ALA HA 1 25 . H . . 3.960 3.787 3.653 3.965 0.005 16 0 "[ . 1 . 2]" 1
18 1 8 LEU HA 1 11 ALA H . . 3.890 3.678 3.463 3.801 . 0 0 "[ . 1 . 2]" 1
19 1 7 CYS HB3 1 25 . H . . 3.200 3.113 2.834 3.207 0.007 20 0 "[ . 1 . 2]" 1
20 1 21 VAL HA 1 24 ALA H . . 4.400 3.943 3.824 4.073 . 0 0 "[ . 1 . 2]" 1
21 1 10 CYS HB3 1 24 ALA H . . 4.900 4.887 4.843 4.935 0.035 18 0 "[ . 1 . 2]" 1
22 1 9 VAL HA 1 11 ALA H . . 4.110 3.795 3.670 3.952 . 0 0 "[ . 1 . 2]" 1
23 1 7 CYS HB2 1 25 . H . . 4.360 4.229 3.922 4.359 . 0 0 "[ . 1 . 2]" 1
24 1 10 CYS HB2 1 11 ALA H . . 4.030 3.353 2.891 3.656 . 0 0 "[ . 1 . 2]" 1
25 1 24 ALA MB 1 25 . H . . 3.490 2.793 2.677 2.866 . 0 0 "[ . 1 . 2]" 1
26 1 24 ALA H 1 24 ALA MB . . 2.790 2.143 2.024 2.233 . 0 0 "[ . 1 . 2]" 1
27 1 11 ALA H 1 11 ALA MB . . 2.880 2.100 2.040 2.224 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS H 1 8 LEU H . . 3.320 2.579 2.573 2.591 . 0 0 "[ . 1 . 2]" 1
29 1 8 LEU H 1 26 GLY HA2 . . 5.460 5.253 5.149 5.334 . 0 0 "[ . 1 . 2]" 1
30 1 7 CYS HB3 1 8 LEU H . . 4.650 3.984 3.891 4.039 . 0 0 "[ . 1 . 2]" 1
31 1 7 CYS HB2 1 8 LEU H . . 4.340 3.349 3.294 3.436 . 0 0 "[ . 1 . 2]" 1
32 1 8 LEU H 1 8 LEU HB2 . . 3.660 2.958 2.652 3.565 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU H 1 8 LEU HB3 . . 3.660 2.325 2.240 2.364 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU H 1 9 VAL MG1 . . 4.840 4.003 3.865 4.072 . 0 0 "[ . 1 . 2]" 1
35 1 16 GLU H 1 17 LEU H . . 4.660 4.325 4.056 4.552 . 0 0 "[ . 1 . 2]" 1
36 1 5 TRP H 1 5 TRP HE3 . . 4.000 2.400 2.053 2.888 . 0 0 "[ . 1 . 2]" 1
37 1 5 TRP H 1 7 CYS H . . 4.310 3.949 3.813 4.094 . 0 0 "[ . 1 . 2]" 1
38 1 5 TRP H 1 5 TRP HZ3 . . 4.940 4.567 4.324 4.883 . 0 0 "[ . 1 . 2]" 1
39 1 3 THR HB 1 5 TRP H . . 4.740 2.796 2.106 4.176 . 0 0 "[ . 1 . 2]" 1
40 1 4 CYS HB2 1 5 TRP H . . 4.310 3.045 2.723 3.209 . 0 0 "[ . 1 . 2]" 1
41 1 16 GLU H 1 16 GLU QG . . 4.680 3.522 2.232 4.344 . 0 0 "[ . 1 . 2]" 1
42 1 16 GLU H 1 16 GLU HB2 . . 4.060 2.974 2.256 3.907 . 0 0 "[ . 1 . 2]" 1
43 1 15 VAL HB 1 16 GLU H . . 4.290 3.386 3.142 4.295 0.005 8 0 "[ . 1 . 2]" 1
44 1 16 GLU H 1 16 GLU HB3 . . 4.060 3.359 2.702 3.910 . 0 0 "[ . 1 . 2]" 1
45 1 5 TRP H 1 29 THR MG . . 4.640 4.336 3.412 4.651 0.011 14 0 "[ . 1 . 2]" 1
46 1 3 THR HB 1 4 CYS H . . 3.930 3.176 2.187 3.898 . 0 0 "[ . 1 . 2]" 1
47 1 4 CYS H 1 4 CYS HB3 . . 4.040 3.555 3.487 3.594 . 0 0 "[ . 1 . 2]" 1
48 1 4 CYS H 1 4 CYS HB2 . . 3.360 2.347 2.177 2.503 . 0 0 "[ . 1 . 2]" 1
49 1 3 THR MG 1 4 CYS H . . 4.990 3.132 2.187 3.795 . 0 0 "[ . 1 . 2]" 1
50 1 11 ALA H 1 12 ALA H . . 3.170 2.591 2.583 2.608 . 0 0 "[ . 1 . 2]" 1
51 1 9 VAL H 1 10 CYS H . . 3.060 2.596 2.582 2.606 . 0 0 "[ . 1 . 2]" 1
52 1 6 SER H 1 7 CYS H . . 2.910 2.618 2.597 2.644 . 0 0 "[ . 1 . 2]" 1
53 1 5 TRP HA 1 7 CYS H . . 4.310 3.809 3.614 3.956 . 0 0 "[ . 1 . 2]" 1
54 1 9 VAL HA 1 12 ALA H . . 4.780 3.705 3.531 3.792 . 0 0 "[ . 1 . 2]" 1
55 1 10 CYS H 1 10 CYS HB3 . . 3.600 3.287 3.084 3.590 . 0 0 "[ . 1 . 2]" 1
56 1 7 CYS H 1 7 CYS HB3 . . 3.770 3.548 3.493 3.573 . 0 0 "[ . 1 . 2]" 1
57 1 4 CYS HB3 1 7 CYS H . . 5.500 5.148 5.043 5.263 . 0 0 "[ . 1 . 2]" 1
58 1 10 CYS H 1 10 CYS HB2 . . 2.920 2.194 2.088 2.468 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS H 1 7 CYS HB2 . . 2.880 2.287 2.185 2.361 . 0 0 "[ . 1 . 2]" 1
60 1 9 VAL HB 1 10 CYS H . . 4.310 4.112 4.071 4.145 . 0 0 "[ . 1 . 2]" 1
61 1 12 ALA H 1 12 ALA MB . . 3.010 2.201 2.052 2.247 . 0 0 "[ . 1 . 2]" 1
62 1 10 CYS H 1 11 ALA MB . . 4.250 4.166 4.122 4.243 . 0 0 "[ . 1 . 2]" 1
63 1 9 VAL MG1 1 10 CYS H . . 3.610 2.216 2.156 2.268 . 0 0 "[ . 1 . 2]" 1
64 1 12 ALA H 1 13 CYS H . . 3.450 2.560 2.513 2.580 . 0 0 "[ . 1 . 2]" 1
65 1 28 . H 1 30 ALA H . . 4.250 4.000 3.726 4.242 . 0 0 "[ . 1 . 2]" 1
66 1 25 . HB 1 28 . H . . 4.170 3.335 3.154 3.594 . 0 0 "[ . 1 . 2]" 1
67 1 28 . H 1 28 . HB3 . . 4.200 3.346 3.043 3.705 . 0 0 "[ . 1 . 2]" 1
68 1 4 CYS HA 1 28 . H . . 4.920 3.805 3.490 4.098 . 0 0 "[ . 1 . 2]" 1
69 1 28 . H 1 28 . HB2 . . 4.200 3.804 3.518 4.061 . 0 0 "[ . 1 . 2]" 1
70 1 13 CYS H 1 20 LEU HA . . 4.340 4.339 4.040 4.396 0.056 17 0 "[ . 1 . 2]" 1
71 1 26 GLY HA2 1 28 . H . . 4.210 3.624 3.581 3.684 . 0 0 "[ . 1 . 2]" 1
72 1 4 CYS HB3 1 28 . H . . 3.270 3.221 3.114 3.270 . 0 0 "[ . 1 . 2]" 1
73 1 4 CYS HB2 1 28 . H . . 4.460 4.462 4.404 4.475 0.015 19 0 "[ . 1 . 2]" 1
74 1 27 ALA MB 1 28 . H . . 3.390 2.893 2.831 2.971 . 0 0 "[ . 1 . 2]" 1
75 1 12 ALA MB 1 13 CYS H . . 3.970 3.139 2.944 3.194 . 0 0 "[ . 1 . 2]" 1
76 1 28 . H 1 29 THR MG . . 4.450 4.057 3.881 4.332 . 0 0 "[ . 1 . 2]" 1
77 1 9 VAL H 1 9 VAL HB . . 3.080 2.512 2.468 2.587 . 0 0 "[ . 1 . 2]" 1
78 1 8 LEU HB2 1 9 VAL H . . 4.530 3.999 3.864 4.146 . 0 0 "[ . 1 . 2]" 1
79 1 8 LEU HB3 1 9 VAL H . . 4.530 3.003 2.461 3.979 . 0 0 "[ . 1 . 2]" 1
80 1 9 VAL H 1 11 ALA MB . . 5.140 5.072 4.962 5.151 0.011 6 0 "[ . 1 . 2]" 1
81 1 9 VAL H 1 9 VAL MG1 . . 3.020 2.246 1.996 2.336 . 0 0 "[ . 1 . 2]" 1
82 1 29 THR H 1 30 ALA H . . 3.100 2.419 2.372 2.479 . 0 0 "[ . 1 . 2]" 1
83 1 28 . HB3 1 29 THR H . . 5.080 4.404 4.095 4.651 . 0 0 "[ . 1 . 2]" 1
84 1 27 ALA HA 1 29 THR H . . 4.660 4.047 3.687 4.472 . 0 0 "[ . 1 . 2]" 1
85 1 28 . HB2 1 29 THR H . . 5.080 4.336 4.061 4.540 . 0 0 "[ . 1 . 2]" 1
86 1 4 CYS HB3 1 29 THR H . . 3.480 2.389 1.944 2.744 . 0 0 "[ . 1 . 2]" 1
87 1 4 CYS HB2 1 29 THR H . . 3.810 3.637 3.124 3.812 0.002 3 0 "[ . 1 . 2]" 1
88 1 27 ALA MB 1 29 THR H . . 4.820 4.599 4.394 4.830 0.010 14 0 "[ . 1 . 2]" 1
89 1 29 THR H 1 29 THR MG . . 3.360 2.236 2.035 2.466 . 0 0 "[ . 1 . 2]" 1
90 1 30 ALA MB 1 31 SER H . . 4.360 2.976 2.052 3.721 . 0 0 "[ . 1 . 2]" 1
91 1 24 ALA H 1 26 GLY H . . 4.380 4.261 4.124 4.364 . 0 0 "[ . 1 . 2]" 1
92 1 7 CYS H 1 26 GLY H . . 5.500 5.263 4.956 5.393 . 0 0 "[ . 1 . 2]" 1
93 1 23 ALA HA 1 26 GLY H . . 4.050 3.341 3.276 3.441 . 0 0 "[ . 1 . 2]" 1
94 1 7 CYS HB3 1 26 GLY H . . 3.360 2.288 2.182 2.432 . 0 0 "[ . 1 . 2]" 1
95 1 7 CYS HB2 1 26 GLY H . . 3.500 3.036 2.677 3.202 . 0 0 "[ . 1 . 2]" 1
96 1 23 ALA MB 1 26 GLY H . . 4.290 4.229 4.189 4.297 0.007 16 0 "[ . 1 . 2]" 1
97 1 21 VAL HA 1 23 ALA H . . 5.010 3.765 3.657 3.882 . 0 0 "[ . 1 . 2]" 1
98 1 3 THR HA 1 5 TRP H . . 4.990 3.943 3.698 4.603 . 0 0 "[ . 1 . 2]" 1
99 1 3 THR HA 1 6 SER H . . 5.500 4.628 4.414 4.764 . 0 0 "[ . 1 . 2]" 1
100 1 6 SER H 1 6 SER QB . . 3.900 2.255 2.164 2.455 . 0 0 "[ . 1 . 2]" 1
101 1 3 THR H 1 6 SER QB . . 5.100 3.211 2.382 4.049 . 0 0 "[ . 1 . 2]" 1
102 1 6 SER QB 1 7 CYS H . . 5.080 3.157 2.936 3.655 . 0 0 "[ . 1 . 2]" 1
103 1 6 SER HA 1 9 VAL H . . 4.880 3.891 3.753 4.042 . 0 0 "[ . 1 . 2]" 1
104 1 20 LEU HA 1 23 ALA H . . 5.220 3.531 3.484 3.619 . 0 0 "[ . 1 . 2]" 1
105 1 4 CYS HA 1 7 CYS H . . 4.860 3.581 3.461 3.837 . 0 0 "[ . 1 . 2]" 1
106 1 13 CYS HA 1 16 GLU H . . 4.960 3.709 3.161 4.100 . 0 0 "[ . 1 . 2]" 1
107 1 13 CYS HA 1 15 VAL H . . 5.200 3.708 3.399 4.709 . 0 0 "[ . 1 . 2]" 1
108 1 12 ALA H 1 13 CYS HA . . 5.110 5.066 5.029 5.115 0.005 16 0 "[ . 1 . 2]" 1
109 1 24 ALA HA 1 26 GLY H . . 4.940 4.014 3.857 4.123 . 0 0 "[ . 1 . 2]" 1
110 1 11 ALA HA 1 13 CYS H . . 5.250 3.389 3.297 3.660 . 0 0 "[ . 1 . 2]" 1
111 1 1 ASP HA 1 2 TRP H . . 3.540 2.674 2.143 3.528 . 0 0 "[ . 1 . 2]" 1
112 1 26 GLY HA2 1 29 THR H . . 5.220 3.572 3.337 3.776 . 0 0 "[ . 1 . 2]" 1
113 1 10 CYS HB2 1 22 . H . . 4.830 4.520 3.841 4.833 0.003 10 0 "[ . 1 . 2]" 1
114 1 10 CYS HB2 1 23 ALA H . . 4.390 3.823 2.892 4.324 . 0 0 "[ . 1 . 2]" 1
115 1 18 LEU H 1 18 LEU HG . . 4.590 3.626 2.021 4.576 . 0 0 "[ . 1 . 2]" 1
116 1 8 LEU H 1 8 LEU HG . . 4.630 3.916 2.548 4.475 . 0 0 "[ . 1 . 2]" 1
117 1 17 LEU H 1 17 LEU HG . . 4.740 4.347 3.294 4.707 . 0 0 "[ . 1 . 2]" 1
118 1 3 THR H 1 3 THR MG . . 3.900 3.354 2.248 3.875 . 0 0 "[ . 1 . 2]" 1
119 1 21 VAL HA 1 23 ALA MB . . 4.930 4.091 3.948 4.258 . 0 0 "[ . 1 . 2]" 1
120 1 21 VAL HA 1 24 ALA MB . . 5.240 4.023 3.739 4.298 . 0 0 "[ . 1 . 2]" 1
121 1 21 VAL HA 1 21 VAL MG1 . . 3.690 2.590 2.265 3.191 . 0 0 "[ . 1 . 2]" 1
122 1 21 VAL HA 1 21 VAL MG2 . . 3.690 2.459 2.171 3.190 . 0 0 "[ . 1 . 2]" 1
123 1 4 CYS HB3 1 29 THR HA . . 4.490 4.028 3.746 4.402 . 0 0 "[ . 1 . 2]" 1
124 1 4 CYS HB2 1 29 THR HA . . 4.510 4.177 3.829 4.509 . 0 0 "[ . 1 . 2]" 1
125 1 9 VAL HA 1 12 ALA MB . . 4.200 3.273 2.955 3.547 . 0 0 "[ . 1 . 2]" 1
126 1 3 THR HA 1 3 THR MG . . 3.630 2.253 1.966 3.192 . 0 0 "[ . 1 . 2]" 1
127 1 29 THR HA 1 29 THR MG . . 3.690 2.571 2.276 3.200 . 0 0 "[ . 1 . 2]" 1
128 1 4 CYS HA 1 26 GLY HA2 . . 4.490 3.902 3.578 4.438 . 0 0 "[ . 1 . 2]" 1
129 1 7 CYS HA 1 10 CYS HB2 . . 3.840 2.974 2.285 3.876 0.036 7 0 "[ . 1 . 2]" 1
130 1 8 LEU HA 1 8 LEU HG . . 4.090 2.991 2.643 3.695 . 0 0 "[ . 1 . 2]" 1
131 1 17 LEU HA 1 20 LEU HB2 . . 4.290 2.372 2.018 2.761 . 0 0 "[ . 1 . 2]" 1
132 1 18 LEU HA 1 18 LEU MD1 . . 4.360 2.751 2.026 3.952 . 0 0 "[ . 1 . 2]" 1
133 1 18 LEU HA 1 18 LEU MD2 . . 4.360 2.830 2.057 3.919 . 0 0 "[ . 1 . 2]" 1
134 1 8 LEU HA 1 8 LEU MD2 . . 4.070 3.790 3.620 4.084 0.014 16 0 "[ . 1 . 2]" 1
135 1 8 LEU HA 1 8 LEU MD1 . . 4.070 3.453 3.133 3.528 . 0 0 "[ . 1 . 2]" 1
136 1 23 ALA HA 1 26 GLY HA3 . . 4.710 4.314 4.073 4.537 . 0 0 "[ . 1 . 2]" 1
137 1 7 CYS HB2 1 23 ALA HA . . 5.050 4.901 4.328 5.054 0.004 17 0 "[ . 1 . 2]" 1
138 1 10 CYS HB2 1 23 ALA HA . . 4.100 3.491 2.781 3.916 . 0 0 "[ . 1 . 2]" 1
139 1 27 ALA HA 1 30 ALA MB . . 4.140 2.489 2.068 2.768 . 0 0 "[ . 1 . 2]" 1
140 1 12 ALA HA 1 13 CYS HA . . 4.760 4.743 4.725 4.748 . 0 0 "[ . 1 . 2]" 1
141 1 9 VAL HA 1 12 ALA HA . . 5.500 5.475 5.230 5.531 0.031 16 0 "[ . 1 . 2]" 1
142 1 8 LEU HA 1 26 GLY HA3 . . 5.500 5.513 5.505 5.523 0.023 16 0 "[ . 1 . 2]" 1
143 1 7 CYS HB3 1 26 GLY HA3 . . 4.570 3.645 3.545 3.889 . 0 0 "[ . 1 . 2]" 1
144 1 4 CYS HB3 1 26 GLY HA3 . . 5.260 4.931 4.610 5.267 0.007 19 0 "[ . 1 . 2]" 1
145 1 26 GLY HA2 1 29 THR MG . . 4.560 2.902 2.479 3.472 . 0 0 "[ . 1 . 2]" 1
146 1 17 LEU HG 1 20 LEU HB2 . . 5.280 3.902 2.523 5.282 0.002 15 0 "[ . 1 . 2]" 1
147 1 7 CYS HB3 1 23 ALA HA . . 3.480 3.247 2.857 3.395 . 0 0 "[ . 1 . 2]" 1
148 1 4 CYS HB3 1 26 GLY HA2 . . 3.930 3.285 2.958 3.639 . 0 0 "[ . 1 . 2]" 1
149 1 7 CYS HB2 1 26 GLY HA2 . . 4.310 2.835 2.697 2.924 . 0 0 "[ . 1 . 2]" 1
150 1 13 CYS HB2 1 20 LEU HB2 . . 4.410 3.792 3.013 4.300 . 0 0 "[ . 1 . 2]" 1
151 1 13 CYS HB3 1 20 LEU HB2 . . 4.410 3.352 3.037 3.967 . 0 0 "[ . 1 . 2]" 1
152 1 4 CYS HB3 1 29 THR MG . . 3.820 2.223 1.937 2.558 . 0 0 "[ . 1 . 2]" 1
153 1 4 CYS HB2 1 29 THR MG . . 3.930 2.950 2.318 3.935 0.005 7 0 "[ . 1 . 2]" 1
154 1 10 CYS HB3 1 23 ALA HA . . 3.860 3.092 2.697 3.710 . 0 0 "[ . 1 . 2]" 1
155 1 8 LEU HG 1 9 VAL HB . . 5.500 4.855 3.284 5.511 0.011 1 0 "[ . 1 . 2]" 1
156 1 10 CYS HB3 1 23 ALA MB . . 4.820 3.430 3.253 3.569 . 0 0 "[ . 1 . 2]" 1
157 1 10 CYS HB2 1 11 ALA MB . . 5.270 4.681 4.180 4.989 . 0 0 "[ . 1 . 2]" 1
158 1 10 CYS HB2 1 23 ALA MB . . 5.500 4.385 3.470 4.914 . 0 0 "[ . 1 . 2]" 1
159 1 5 TRP QB 1 7 CYS H . . 5.340 4.472 4.359 4.796 . 0 0 "[ . 1 . 2]" 1
160 1 6 SER HA 1 8 LEU QD . . 5.010 4.120 3.049 4.640 . 0 0 "[ . 1 . 2]" 1
161 1 7 CYS H 1 8 LEU QB . . 5.000 4.331 4.271 4.461 . 0 0 "[ . 1 . 2]" 1
162 1 8 LEU H 1 8 LEU QB . . 2.870 2.225 2.156 2.332 . 0 0 "[ . 1 . 2]" 1
163 1 8 LEU H 1 8 LEU QD . . 4.430 3.453 3.062 3.693 . 0 0 "[ . 1 . 2]" 1
164 1 8 LEU QB 1 9 VAL H . . 3.740 2.873 2.435 3.598 . 0 0 "[ . 1 . 2]" 1
165 1 8 LEU QD 1 9 VAL HA . . 3.440 2.602 2.382 3.009 . 0 0 "[ . 1 . 2]" 1
166 1 8 LEU QD 1 9 VAL HB . . 3.230 3.177 2.970 3.244 0.014 1 0 "[ . 1 . 2]" 1
167 1 11 ALA HA 1 20 LEU QD . . 4.620 3.404 2.414 4.625 0.005 8 0 "[ . 1 . 2]" 1
168 1 13 CYS H 1 13 CYS QB . . 3.080 2.198 2.097 2.426 . 0 0 "[ . 1 . 2]" 1
169 1 13 CYS H 1 20 LEU QD . . 4.600 4.002 2.989 4.603 0.003 6 0 "[ . 1 . 2]" 1
170 1 13 CYS QB 1 17 LEU HA . . 4.490 3.769 3.445 4.117 . 0 0 "[ . 1 . 2]" 1
171 1 13 CYS QB 1 19 . H . . 3.800 3.206 2.675 3.505 . 0 0 "[ . 1 . 2]" 1
172 1 13 CYS QB 1 20 LEU HA . . 3.970 2.660 2.536 2.878 . 0 0 "[ . 1 . 2]" 1
173 1 13 CYS QB 1 20 LEU HB2 . . 3.880 3.107 2.797 3.600 . 0 0 "[ . 1 . 2]" 1
174 1 13 CYS QB 1 20 LEU HG . . 4.880 4.113 2.318 4.752 . 0 0 "[ . 1 . 2]" 1
175 1 13 CYS QB 1 20 LEU QD . . 3.800 2.662 1.738 3.370 . 0 0 "[ . 1 . 2]" 1
176 1 15 VAL H 1 15 VAL QG . . 3.900 2.156 1.869 2.358 . 0 0 "[ . 1 . 2]" 1
177 1 15 VAL HB 1 16 GLU QB . . 4.500 3.981 3.443 4.502 0.002 4 0 "[ . 1 . 2]" 1
178 1 15 VAL QG 1 16 GLU H . . 4.510 3.247 2.241 3.523 . 0 0 "[ . 1 . 2]" 1
179 1 17 LEU HA 1 17 LEU QD . . 3.950 2.323 1.926 3.118 . 0 0 "[ . 1 . 2]" 1
180 1 17 LEU HA 1 20 LEU QD . . 3.730 2.884 2.098 3.633 . 0 0 "[ . 1 . 2]" 1
181 1 17 LEU QB 1 18 LEU QB . . 5.030 4.609 4.277 5.025 . 0 0 "[ . 1 . 2]" 1
182 1 17 LEU QB 1 20 LEU HB2 . . 4.810 4.111 3.530 4.695 . 0 0 "[ . 1 . 2]" 1
183 1 17 LEU QB 1 20 LEU HB3 . . 5.340 4.558 3.691 5.213 . 0 0 "[ . 1 . 2]" 1
184 1 17 LEU QD 1 18 LEU H . . 5.300 4.137 3.434 4.449 . 0 0 "[ . 1 . 2]" 1
185 1 17 LEU QD 1 20 LEU QD . . 2.990 2.384 1.712 2.998 0.008 9 0 "[ . 1 . 2]" 1
186 1 18 LEU H 1 18 LEU QB . . 3.660 2.236 2.106 2.550 . 0 0 "[ . 1 . 2]" 1
187 1 18 LEU HA 1 18 LEU QD . . 3.790 2.230 1.995 2.971 . 0 0 "[ . 1 . 2]" 1
188 1 18 LEU QB 1 19 . H . . 4.270 2.373 2.156 2.605 . 0 0 "[ . 1 . 2]" 1
189 1 20 LEU HA 1 20 LEU QD . . 3.410 2.282 1.930 2.919 . 0 0 "[ . 1 . 2]" 1
190 1 21 VAL H 1 21 VAL QG . . 3.920 2.119 1.847 2.317 . 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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 639.943
_Distance_constraint_stats_list.Viol_max 0.421
_Distance_constraint_stats_list.Viol_rms 0.0177
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4000
_Distance_constraint_stats_list.Viol_average_violations_only 0.4000
_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 4 CYS 7.892 0.402 1 0 "[ . 1 . 2]"
1 7 CYS 8.045 0.406 16 0 "[ . 1 . 2]"
1 10 CYS 7.896 0.409 7 0 "[ . 1 . 2]"
1 13 CYS 8.163 0.421 15 0 "[ . 1 . 2]"
1 19 . 8.163 0.421 15 0 "[ . 1 . 2]"
1 22 . 7.896 0.409 7 0 "[ . 1 . 2]"
1 25 . 8.045 0.406 16 0 "[ . 1 . 2]"
1 28 . 7.892 0.402 1 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 4 CYS SG 1 28 . CA . . 1.600 1.995 1.964 2.002 0.402 1 0 "[ . 1 . 2]" 2
2 1 7 CYS SG 1 25 . CA . . 1.600 2.002 1.999 2.006 0.406 16 0 "[ . 1 . 2]" 2
3 1 10 CYS SG 1 22 . CA . . 1.600 1.995 1.873 2.009 0.409 7 0 "[ . 1 . 2]" 2
4 1 13 CYS SG 1 19 . CA . . 1.600 2.008 2.001 2.021 0.421 15 0 "[ . 1 . 2]" 2
stop_
save_
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