NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379305 |
1hvw   |
4937 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hvw
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 222
_Distance_constraint_stats_list.Viol_count 717
_Distance_constraint_stats_list.Viol_total 1633.318
_Distance_constraint_stats_list.Viol_max 2.732
_Distance_constraint_stats_list.Viol_rms 0.1718
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0184
_Distance_constraint_stats_list.Viol_average_violations_only 0.1139
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 1.642 0.100 3 0 "[ . 1 . 2]"
1 4 SER 3.485 0.100 3 0 "[ . 1 . 2]"
1 5 GLY 0.555 0.029 5 0 "[ . 1 . 2]"
1 6 GLN 1.056 0.050 7 0 "[ . 1 . 2]"
1 7 PRO 1.339 0.082 11 0 "[ . 1 . 2]"
1 8 CYS 3.419 0.095 14 0 "[ . 1 . 2]"
1 9 PRO 51.043 2.732 14 20 [*************+-*****]
1 10 TYR 51.043 2.732 14 20 [*************+-*****]
1 11 ASN 0.386 0.059 20 0 "[ . 1 . 2]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 3.521 0.079 20 0 "[ . 1 . 2]"
1 15 CYS 4.484 0.086 4 0 "[ . 1 . 2]"
1 16 SER 4.221 0.073 11 0 "[ . 1 . 2]"
1 17 GLN 1.775 0.071 12 0 "[ . 1 . 2]"
1 18 SER 0.736 0.079 20 0 "[ . 1 . 2]"
1 19 CYS 1.394 0.068 19 0 "[ . 1 . 2]"
1 20 THR 1.621 0.084 11 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.399 0.043 17 0 "[ . 1 . 2]"
1 23 ARG 5.139 0.120 14 0 "[ . 1 . 2]"
1 24 CYS 6.762 0.108 17 0 "[ . 1 . 2]"
1 25 ASP 4.665 0.095 2 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 2 ILE H 1 2 ILE HB 2.930 . 2.930 2.561 2.546 2.578 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE QG 4.140 . 4.140 1.987 1.975 2.012 . 0 0 "[ . 1 . 2]" 1
3 1 4 SER H 1 4 SER HA 2.770 . 2.770 2.840 2.832 2.848 0.078 4 0 "[ . 1 . 2]" 1
4 1 5 GLY H 1 5 GLY HA2 2.960 . 2.960 2.455 2.420 2.498 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLY H 1 5 GLY HA3 2.960 . 2.960 2.981 2.970 2.989 0.029 5 0 "[ . 1 . 2]" 1
6 1 5 GLY H 1 5 GLY QA 2.640 . 2.640 2.346 2.318 2.378 . 0 0 "[ . 1 . 2]" 1
7 1 6 GLN H 1 6 GLN HB2 2.710 . 2.710 2.249 2.235 2.268 . 0 0 "[ . 1 . 2]" 1
8 1 6 GLN H 1 6 GLN HB3 3.530 . 3.530 3.547 3.540 3.555 0.025 12 0 "[ . 1 . 2]" 1
9 1 6 GLN H 1 6 GLN HG2 4.600 . 4.600 3.505 3.006 4.174 . 0 0 "[ . 1 . 2]" 1
10 1 6 GLN H 1 6 GLN HG3 4.600 . 4.600 3.564 3.022 4.090 . 0 0 "[ . 1 . 2]" 1
11 1 6 GLN H 1 6 GLN QG 4.170 . 4.170 2.992 2.929 3.632 . 0 0 "[ . 1 . 2]" 1
12 1 6 GLN HA 1 6 GLN HB3 2.930 . 2.930 2.638 2.634 2.644 . 0 0 "[ . 1 . 2]" 1
13 1 6 GLN HA 1 6 GLN QG 4.000 . 4.000 2.333 2.051 2.605 . 0 0 "[ . 1 . 2]" 1
14 1 6 GLN HB3 1 6 GLN QG 2.600 . 2.600 2.411 2.198 2.506 . 0 0 "[ . 1 . 2]" 1
15 1 8 CYS H 1 8 CYS HB2 3.790 . 3.790 3.849 3.810 3.885 0.095 14 0 "[ . 1 . 2]" 1
16 1 8 CYS H 1 8 CYS HB3 3.790 . 3.790 3.390 3.237 3.513 . 0 0 "[ . 1 . 2]" 1
17 1 8 CYS HA 1 8 CYS HB2 2.740 . 2.740 2.526 2.497 2.568 . 0 0 "[ . 1 . 2]" 1
18 1 8 CYS HA 1 8 CYS HB3 2.740 . 2.740 2.412 2.377 2.438 . 0 0 "[ . 1 . 2]" 1
19 1 11 ASN H 1 11 ASN HB2 3.020 . 3.020 2.558 2.244 2.881 . 0 0 "[ . 1 . 2]" 1
20 1 11 ASN H 1 11 ASN HB3 3.020 . 3.020 2.779 2.625 2.957 . 0 0 "[ . 1 . 2]" 1
21 1 11 ASN H 1 11 ASN QB 2.830 . 2.830 2.342 2.180 2.454 . 0 0 "[ . 1 . 2]" 1
22 1 11 ASN HA 1 11 ASN QB 2.640 . 2.640 2.458 2.403 2.508 . 0 0 "[ . 1 . 2]" 1
23 1 11 ASN HB2 1 11 ASN HD22 3.950 . 3.950 3.663 3.510 3.962 0.012 19 0 "[ . 1 . 2]" 1
24 1 11 ASN HB3 1 11 ASN HD22 3.950 . 3.950 3.748 3.508 3.968 0.018 15 0 "[ . 1 . 2]" 1
25 1 13 ASN H 1 13 ASN HB2 4.010 . 4.010 2.728 2.444 3.121 . 0 0 "[ . 1 . 2]" 1
26 1 13 ASN H 1 13 ASN HB3 4.010 . 4.010 3.647 3.063 3.936 . 0 0 "[ . 1 . 2]" 1
27 1 13 ASN H 1 13 ASN QB 3.540 . 3.540 2.633 2.406 2.811 . 0 0 "[ . 1 . 2]" 1
28 1 14 CYS H 1 14 CYS HB2 3.110 . 3.110 2.579 2.475 2.625 . 0 0 "[ . 1 . 2]" 1
29 1 14 CYS H 1 14 CYS HB3 3.710 . 3.710 3.752 3.599 3.779 0.069 6 0 "[ . 1 . 2]" 1
30 1 14 CYS HA 1 14 CYS HB3 3.020 . 3.020 2.504 2.476 2.568 . 0 0 "[ . 1 . 2]" 1
31 1 15 CYS H 1 15 CYS HB2 2.960 . 2.960 2.381 2.343 2.410 . 0 0 "[ . 1 . 2]" 1
32 1 15 CYS H 1 15 CYS HB3 3.500 . 3.500 3.581 3.575 3.586 0.086 4 0 "[ . 1 . 2]" 1
33 1 15 CYS HA 1 15 CYS HB2 2.990 . 2.990 3.026 3.022 3.027 0.037 4 0 "[ . 1 . 2]" 1
34 1 15 CYS HA 1 15 CYS HB3 2.620 . 2.620 2.531 2.513 2.552 . 0 0 "[ . 1 . 2]" 1
35 1 16 SER H 1 16 SER HB2 3.620 . 3.620 3.658 3.642 3.672 0.052 8 0 "[ . 1 . 2]" 1
36 1 16 SER H 1 16 SER HB3 2.960 . 2.960 2.605 2.559 2.647 . 0 0 "[ . 1 . 2]" 1
37 1 16 SER HA 1 16 SER HB2 2.990 . 2.990 2.389 2.386 2.391 . 0 0 "[ . 1 . 2]" 1
38 1 16 SER HA 1 16 SER HB3 2.490 . 2.490 2.544 2.540 2.550 0.060 20 0 "[ . 1 . 2]" 1
39 1 17 GLN H 1 17 GLN HA 2.400 . 2.400 2.327 2.319 2.331 . 0 0 "[ . 1 . 2]" 1
40 1 17 GLN H 1 17 GLN HB2 3.690 . 3.690 3.138 3.095 3.168 . 0 0 "[ . 1 . 2]" 1
41 1 17 GLN H 1 17 GLN HB3 3.690 . 3.690 3.713 3.686 3.750 0.060 12 0 "[ . 1 . 2]" 1
42 1 17 GLN H 1 17 GLN QB 3.440 . 3.440 2.979 2.955 2.997 . 0 0 "[ . 1 . 2]" 1
43 1 17 GLN HA 1 17 GLN QB 2.640 . 2.640 2.430 2.414 2.447 . 0 0 "[ . 1 . 2]" 1
44 1 18 SER H 1 18 SER HB2 3.270 . 3.270 2.793 2.591 3.094 . 0 0 "[ . 1 . 2]" 1
45 1 18 SER H 1 18 SER HB3 3.270 . 3.270 2.815 2.522 3.076 . 0 0 "[ . 1 . 2]" 1
46 1 18 SER H 1 18 SER QB 2.990 . 2.990 2.480 2.402 2.586 . 0 0 "[ . 1 . 2]" 1
47 1 19 CYS H 1 19 CYS QB 3.870 . 3.870 2.263 2.244 2.281 . 0 0 "[ . 1 . 2]" 1
48 1 20 THR H 1 20 THR HB 2.960 . 2.960 2.977 2.812 3.019 0.059 7 0 "[ . 1 . 2]" 1
49 1 20 THR HA 1 20 THR HB 2.940 . 2.940 2.943 2.474 3.024 0.084 11 0 "[ . 1 . 2]" 1
50 1 22 GLY H 1 22 GLY HA2 2.870 . 2.870 2.348 2.344 2.357 . 0 0 "[ . 1 . 2]" 1
51 1 22 GLY H 1 22 GLY HA3 2.870 . 2.870 2.890 2.869 2.913 0.043 17 0 "[ . 1 . 2]" 1
52 1 22 GLY H 1 22 GLY QA 2.520 . 2.520 2.251 2.245 2.262 . 0 0 "[ . 1 . 2]" 1
53 1 23 ARG H 1 23 ARG HB2 3.730 . 3.730 3.831 3.799 3.850 0.120 14 0 "[ . 1 . 2]" 1
54 1 23 ARG H 1 23 ARG HB3 3.330 . 3.330 3.362 3.283 3.380 0.050 20 0 "[ . 1 . 2]" 1
55 1 23 ARG H 1 23 ARG QD 6.130 . 6.130 4.117 2.431 4.324 . 0 0 "[ . 1 . 2]" 1
56 1 23 ARG HB2 1 23 ARG HE 5.500 . 5.500 4.014 2.312 4.797 . 0 0 "[ . 1 . 2]" 1
57 1 23 ARG HB3 1 23 ARG HE 5.500 . 5.500 3.996 2.658 4.987 . 0 0 "[ . 1 . 2]" 1
58 1 23 ARG QB 1 23 ARG HE 4.770 . 4.770 3.484 2.266 4.240 . 0 0 "[ . 1 . 2]" 1
59 1 24 CYS HA 1 24 CYS HB3 2.990 . 2.990 2.441 2.422 2.460 . 0 0 "[ . 1 . 2]" 1
60 1 25 ASP H 1 25 ASP HB2 2.800 . 2.800 2.326 2.244 2.434 . 0 0 "[ . 1 . 2]" 1
61 1 25 ASP H 1 25 ASP HB3 3.530 . 3.530 3.582 3.550 3.625 0.095 2 0 "[ . 1 . 2]" 1
62 1 25 ASP HA 1 25 ASP HB3 2.740 . 2.740 2.637 2.633 2.640 . 0 0 "[ . 1 . 2]" 1
63 1 1 CYS HB2 1 2 ILE H 4.010 . 4.010 2.806 2.731 2.861 . 0 0 "[ . 1 . 2]" 1
64 1 1 CYS HB3 1 2 ILE H 4.010 . 4.010 3.950 3.899 3.987 . 0 0 "[ . 1 . 2]" 1
65 1 1 CYS QB 1 2 ILE H 3.540 . 3.540 2.750 2.681 2.801 . 0 0 "[ . 1 . 2]" 1
66 1 2 ILE MG 1 3 PRO HD2 5.660 . 5.660 2.014 1.887 2.626 . 0 0 "[ . 1 . 2]" 1
67 1 2 ILE MG 1 3 PRO HD3 5.660 . 5.660 2.987 2.886 3.546 . 0 0 "[ . 1 . 2]" 1
68 1 2 ILE MG 1 3 PRO QD 5.070 . 5.070 1.983 1.864 2.560 . 0 0 "[ . 1 . 2]" 1
69 1 3 PRO HA 1 4 SER H 2.430 . 2.430 2.381 2.352 2.444 0.014 18 0 "[ . 1 . 2]" 1
70 1 3 PRO HB2 1 4 SER H 3.240 . 3.240 2.736 2.621 2.780 . 0 0 "[ . 1 . 2]" 1
71 1 3 PRO HB3 1 4 SER H 3.430 . 3.430 3.511 3.469 3.530 0.100 3 0 "[ . 1 . 2]" 1
72 1 4 SER HA 1 5 GLY H 2.400 . 2.400 2.250 2.209 2.298 . 0 0 "[ . 1 . 2]" 1
73 1 4 SER H 1 5 GLY H 4.890 . 4.890 4.651 4.606 4.677 . 0 0 "[ . 1 . 2]" 1
74 1 5 GLY H 1 6 GLN H 2.990 . 2.990 2.608 2.514 2.696 . 0 0 "[ . 1 . 2]" 1
75 1 5 GLY HA2 1 6 GLN H 3.520 . 3.520 3.490 3.474 3.499 . 0 0 "[ . 1 . 2]" 1
76 1 5 GLY HA3 1 6 GLN H 3.520 . 3.520 3.078 3.041 3.115 . 0 0 "[ . 1 . 2]" 1
77 1 6 GLN HA 1 7 PRO HD2 3.080 . 3.080 2.953 2.828 3.021 . 0 0 "[ . 1 . 2]" 1
78 1 6 GLN HA 1 7 PRO HD3 3.080 . 3.080 2.097 2.049 2.128 . 0 0 "[ . 1 . 2]" 1
79 1 6 GLN HA 1 7 PRO QD 2.620 . 2.620 2.056 2.005 2.085 . 0 0 "[ . 1 . 2]" 1
80 1 6 GLN HB2 1 7 PRO QD 6.220 . 6.220 3.535 3.487 3.662 . 0 0 "[ . 1 . 2]" 1
81 1 6 GLN HG2 1 7 PRO HD2 7.250 . 7.250 3.743 3.069 4.349 . 0 0 "[ . 1 . 2]" 1
82 1 6 GLN HG2 1 7 PRO HD3 7.250 . 7.250 3.638 2.987 4.295 . 0 0 "[ . 1 . 2]" 1
83 1 6 GLN HG3 1 7 PRO HD2 7.250 . 7.250 4.160 3.128 4.483 . 0 0 "[ . 1 . 2]" 1
84 1 6 GLN HG3 1 7 PRO HD3 7.250 . 7.250 4.444 2.980 4.766 . 0 0 "[ . 1 . 2]" 1
85 1 6 GLN QG 1 7 PRO QD 5.640 . 5.640 3.009 2.628 3.409 . 0 0 "[ . 1 . 2]" 1
86 1 7 PRO HB2 1 8 CYS H 4.140 . 4.140 3.152 3.141 3.181 . 0 0 "[ . 1 . 2]" 1
87 1 7 PRO HB3 1 8 CYS H 3.690 . 3.690 3.757 3.748 3.772 0.082 11 0 "[ . 1 . 2]" 1
88 1 7 PRO HG2 1 8 CYS H 5.700 . 5.700 4.915 4.909 4.924 . 0 0 "[ . 1 . 2]" 1
89 1 7 PRO HG3 1 8 CYS H 5.700 . 5.700 5.467 5.460 5.480 . 0 0 "[ . 1 . 2]" 1
90 1 7 PRO QG 1 8 CYS H 5.070 . 5.070 4.580 4.574 4.589 . 0 0 "[ . 1 . 2]" 1
91 1 8 CYS HA 1 9 PRO QD 3.270 . 3.270 1.943 1.911 2.005 . 0 0 "[ . 1 . 2]" 1
92 1 9 PRO HB3 1 10 TYR QE 7.630 . 7.630 5.322 4.824 6.081 . 0 0 "[ . 1 . 2]" 1
93 1 9 PRO QG 1 10 TYR QD . . 6.740 3.300 3.022 3.805 . 0 0 "[ . 1 . 2]" 1
94 1 9 PRO QG 1 10 TYR QE 7.630 7.630 7.630 5.078 4.898 5.387 2.732 14 20 [*************+-*****] 1
95 1 9 PRO QD 1 10 TYR QD 7.460 . 7.460 4.769 4.533 5.275 . 0 0 "[ . 1 . 2]" 1
96 1 9 PRO QD 1 10 TYR QE 8.510 . 8.510 6.527 6.344 6.818 . 0 0 "[ . 1 . 2]" 1
97 1 10 TYR QD 1 11 ASN H 7.450 . 7.450 3.075 2.708 3.326 . 0 0 "[ . 1 . 2]" 1
98 1 10 TYR QE 1 11 ASN QB 8.510 . 8.510 6.360 6.032 6.584 . 0 0 "[ . 1 . 2]" 1
99 1 11 ASN H 1 12 GLU QB 4.830 . 4.830 4.031 3.747 4.217 . 0 0 "[ . 1 . 2]" 1
100 1 12 GLU HB2 1 13 ASN H 4.820 . 4.820 4.472 4.147 4.558 . 0 0 "[ . 1 . 2]" 1
101 1 12 GLU HB3 1 13 ASN H 4.820 . 4.820 4.239 3.977 4.628 . 0 0 "[ . 1 . 2]" 1
102 1 13 ASN H 1 14 CYS H 3.270 . 3.270 2.263 1.924 2.497 . 0 0 "[ . 1 . 2]" 1
103 1 14 CYS H 1 15 CYS H 4.630 . 4.630 4.515 4.495 4.658 0.028 19 0 "[ . 1 . 2]" 1
104 1 14 CYS HA 1 15 CYS H 2.490 . 2.490 2.430 2.385 2.485 . 0 0 "[ . 1 . 2]" 1
105 1 14 CYS HB2 1 15 CYS H 4.170 . 4.170 3.698 3.661 3.735 . 0 0 "[ . 1 . 2]" 1
106 1 14 CYS HB3 1 15 CYS H 3.360 . 3.360 2.531 2.414 2.616 . 0 0 "[ . 1 . 2]" 1
107 1 15 CYS H 1 16 SER H 2.870 . 2.870 2.582 2.534 2.612 . 0 0 "[ . 1 . 2]" 1
108 1 15 CYS HB2 1 16 SER H 3.020 . 3.020 2.548 2.495 2.615 . 0 0 "[ . 1 . 2]" 1
109 1 15 CYS HB3 1 16 SER H 3.450 . 3.450 3.511 3.496 3.523 0.073 11 0 "[ . 1 . 2]" 1
110 1 16 SER H 1 17 GLN H 2.960 . 2.960 2.371 2.343 2.396 . 0 0 "[ . 1 . 2]" 1
111 1 16 SER HA 1 17 GLN H 3.550 . 3.550 3.390 3.337 3.432 . 0 0 "[ . 1 . 2]" 1
112 1 16 SER HB3 1 17 GLN H 4.970 . 4.970 4.210 4.129 4.293 . 0 0 "[ . 1 . 2]" 1
113 1 17 GLN H 1 18 SER H 3.080 . 3.080 2.658 2.623 2.694 . 0 0 "[ . 1 . 2]" 1
114 1 17 GLN HA 1 18 SER H 3.110 . 3.110 3.060 2.990 3.116 0.006 15 0 "[ . 1 . 2]" 1
115 1 18 SER H 1 19 CYS H 4.480 . 4.480 3.638 3.370 4.094 . 0 0 "[ . 1 . 2]" 1
116 1 18 SER HA 1 19 CYS H 2.560 . 2.560 2.441 2.226 2.589 0.029 17 0 "[ . 1 . 2]" 1
117 1 19 CYS H 1 20 THR H 4.910 . 4.910 4.405 4.351 4.543 . 0 0 "[ . 1 . 2]" 1
118 1 19 CYS HA 1 20 THR H 2.460 . 2.460 2.203 2.179 2.227 . 0 0 "[ . 1 . 2]" 1
119 1 19 CYS QB 1 20 THR H 5.110 . 5.110 3.746 3.329 3.980 . 0 0 "[ . 1 . 2]" 1
120 1 20 THR H 1 21 GLY H 5.000 . 5.000 4.373 4.261 4.435 . 0 0 "[ . 1 . 2]" 1
121 1 20 THR HA 1 21 GLY H 2.520 . 2.520 2.250 2.190 2.308 . 0 0 "[ . 1 . 2]" 1
122 1 20 THR HB 1 21 GLY H 4.380 . 4.380 3.841 3.618 4.334 . 0 0 "[ . 1 . 2]" 1
123 1 20 THR MG 1 21 GLY H 4.850 . 4.850 2.584 2.006 4.001 . 0 0 "[ . 1 . 2]" 1
124 1 21 GLY H 1 22 GLY H 3.110 . 3.110 2.608 2.536 2.692 . 0 0 "[ . 1 . 2]" 1
125 1 22 GLY H 1 23 ARG H 2.990 . 2.990 2.632 2.569 2.682 . 0 0 "[ . 1 . 2]" 1
126 1 22 GLY HA2 1 23 ARG H 3.580 . 3.580 3.206 3.151 3.334 . 0 0 "[ . 1 . 2]" 1
127 1 22 GLY HA3 1 23 ARG H 3.580 . 3.580 3.428 3.337 3.461 . 0 0 "[ . 1 . 2]" 1
128 1 23 ARG H 1 24 CYS H 4.320 . 4.320 4.397 4.384 4.428 0.108 17 0 "[ . 1 . 2]" 1
129 1 23 ARG HA 1 24 CYS H 2.430 . 2.430 2.331 2.298 2.376 . 0 0 "[ . 1 . 2]" 1
130 1 23 ARG HB2 1 24 CYS H 3.820 . 3.820 2.691 2.613 2.755 . 0 0 "[ . 1 . 2]" 1
131 1 23 ARG HB3 1 24 CYS H 3.820 . 3.820 3.861 3.838 3.878 0.058 15 0 "[ . 1 . 2]" 1
132 1 23 ARG QB 1 24 CYS H 3.630 . 3.630 2.642 2.572 2.700 . 0 0 "[ . 1 . 2]" 1
133 1 24 CYS H 1 25 ASP H 4.550 . 4.550 4.607 4.594 4.624 0.074 11 0 "[ . 1 . 2]" 1
134 1 24 CYS HA 1 25 ASP H 2.400 . 2.400 2.197 2.180 2.215 . 0 0 "[ . 1 . 2]" 1
135 1 24 CYS HB2 1 25 ASP H 3.930 . 3.930 4.006 3.979 4.025 0.095 19 0 "[ . 1 . 2]" 1
136 1 24 CYS HB3 1 25 ASP H 3.300 . 3.300 3.100 3.034 3.172 . 0 0 "[ . 1 . 2]" 1
137 1 2 ILE MG 1 6 GLN H 5.850 . 5.850 3.431 3.327 3.527 . 0 0 "[ . 1 . 2]" 1
138 1 2 ILE MG 1 6 GLN HB2 3.950 . 3.950 1.874 1.855 1.898 . 0 0 "[ . 1 . 2]" 1
139 1 2 ILE MG 1 6 GLN HB3 4.480 . 4.480 2.171 2.054 2.274 . 0 0 "[ . 1 . 2]" 1
140 1 2 ILE MG 1 6 GLN HG2 5.720 . 5.720 3.675 2.592 3.916 . 0 0 "[ . 1 . 2]" 1
141 1 2 ILE MG 1 6 GLN HG3 5.720 . 5.720 3.076 2.509 3.709 . 0 0 "[ . 1 . 2]" 1
142 1 2 ILE MD 1 6 GLN HB2 6.530 . 6.530 4.385 4.169 4.551 . 0 0 "[ . 1 . 2]" 1
143 1 4 SER H 1 6 GLN H 5.280 . 5.280 4.822 4.762 4.898 . 0 0 "[ . 1 . 2]" 1
144 1 4 SER HA 1 6 GLN H 3.520 . 3.520 3.397 3.306 3.503 . 0 0 "[ . 1 . 2]" 1
145 1 9 PRO HB2 1 13 ASN QD 6.370 . 6.370 4.786 3.755 5.701 . 0 0 "[ . 1 . 2]" 1
146 1 9 PRO QG 1 13 ASN QD 7.240 . 7.240 2.918 2.157 3.843 . 0 0 "[ . 1 . 2]" 1
147 1 14 CYS H 1 16 SER H 5.380 . 5.380 5.205 5.063 5.424 0.044 19 0 "[ . 1 . 2]" 1
148 1 14 CYS HB2 1 16 SER H 3.480 . 3.480 3.531 3.499 3.546 0.066 7 0 "[ . 1 . 2]" 1
149 1 14 CYS HB3 1 16 SER H 2.830 . 2.830 2.803 2.621 2.847 0.017 6 0 "[ . 1 . 2]" 1
150 1 14 CYS HB2 1 18 SER H 2.930 . 2.930 2.694 2.615 2.754 . 0 0 "[ . 1 . 2]" 1
151 1 14 CYS HB3 1 18 SER H 3.360 . 3.360 3.388 3.364 3.439 0.079 20 0 "[ . 1 . 2]" 1
152 1 14 CYS HA 1 17 GLN H 4.970 . 4.970 4.104 4.067 4.155 . 0 0 "[ . 1 . 2]" 1
153 1 14 CYS HB2 1 17 GLN H 2.900 . 2.900 2.182 2.107 2.304 . 0 0 "[ . 1 . 2]" 1
154 1 14 CYS HB2 1 17 GLN HA 3.140 . 3.140 2.374 2.333 2.511 . 0 0 "[ . 1 . 2]" 1
155 1 14 CYS HB3 1 17 GLN H 3.110 . 3.110 2.857 2.755 2.943 . 0 0 "[ . 1 . 2]" 1
156 1 14 CYS HB3 1 17 GLN HA 3.980 . 3.980 4.021 4.007 4.051 0.071 12 0 "[ . 1 . 2]" 1
157 1 15 CYS H 1 17 GLN H 4.260 . 4.260 3.596 3.566 3.628 . 0 0 "[ . 1 . 2]" 1
158 1 15 CYS HA 1 17 GLN H 4.010 . 4.010 4.034 4.012 4.053 0.043 20 0 "[ . 1 . 2]" 1
159 1 16 SER H 1 18 SER H 4.170 . 4.170 3.673 3.527 3.818 . 0 0 "[ . 1 . 2]" 1
160 1 16 SER HA 1 18 SER H 4.690 . 4.690 4.424 4.339 4.528 . 0 0 "[ . 1 . 2]" 1
161 1 20 THR HA 1 22 GLY H 4.140 . 4.140 3.515 3.396 3.658 . 0 0 "[ . 1 . 2]" 1
162 1 20 THR H 1 23 ARG H 3.270 . 3.270 3.158 2.914 3.285 0.015 14 0 "[ . 1 . 2]" 1
163 1 20 THR H 1 24 CYS HA 3.520 . 3.520 3.258 3.052 3.524 0.004 20 0 "[ . 1 . 2]" 1
164 1 20 THR H 1 25 ASP H 3.610 . 3.610 3.479 3.287 3.625 0.015 11 0 "[ . 1 . 2]" 1
165 1 21 GLY H 1 23 ARG H 5.130 . 5.130 4.115 4.033 4.233 . 0 0 "[ . 1 . 2]" 1
166 1 1 CYS QB 1 15 CYS H 4.950 . 4.950 3.114 2.995 3.226 . 0 0 "[ . 1 . 2]" 1
167 1 2 ILE MG 1 8 CYS HB2 6.530 . 6.530 4.985 4.610 5.205 . 0 0 "[ . 1 . 2]" 1
168 1 2 ILE MG 1 8 CYS HB3 6.530 . 6.530 3.598 3.141 3.817 . 0 0 "[ . 1 . 2]" 1
169 1 2 ILE MG 1 8 CYS QB 6.270 . 6.270 3.519 3.092 3.714 . 0 0 "[ . 1 . 2]" 1
170 1 2 ILE MD 1 8 CYS H 6.530 . 6.530 4.995 4.726 5.197 . 0 0 "[ . 1 . 2]" 1
171 1 2 ILE MD 1 8 CYS HA 4.170 . 4.170 3.070 2.781 3.375 . 0 0 "[ . 1 . 2]" 1
172 1 2 ILE MD 1 8 CYS HB2 5.260 . 5.260 3.671 3.307 4.080 . 0 0 "[ . 1 . 2]" 1
173 1 2 ILE MD 1 8 CYS HB3 5.260 . 5.260 2.922 2.661 3.182 . 0 0 "[ . 1 . 2]" 1
174 1 2 ILE MD 1 8 CYS QB 4.950 . 4.950 2.811 2.578 3.076 . 0 0 "[ . 1 . 2]" 1
175 1 2 ILE MG 1 9 PRO QD 7.400 . 7.400 5.004 4.743 5.307 . 0 0 "[ . 1 . 2]" 1
176 1 2 ILE MD 1 9 PRO HD2 5.230 . 5.230 3.784 3.520 4.092 . 0 0 "[ . 1 . 2]" 1
177 1 2 ILE MD 1 9 PRO HD3 5.230 . 5.230 3.431 2.981 3.915 . 0 0 "[ . 1 . 2]" 1
178 1 2 ILE MD 1 9 PRO QD 5.010 . 5.010 3.181 2.829 3.547 . 0 0 "[ . 1 . 2]" 1
179 1 2 ILE MG 1 13 ASN QB 7.120 . 7.120 4.864 4.617 5.162 . 0 0 "[ . 1 . 2]" 1
180 1 2 ILE QG 1 13 ASN QB 6.040 . 6.040 3.852 3.474 4.290 . 0 0 "[ . 1 . 2]" 1
181 1 2 ILE MD 1 13 ASN HB2 5.010 . 5.010 3.520 3.204 4.081 . 0 0 "[ . 1 . 2]" 1
182 1 2 ILE MD 1 13 ASN HB3 5.010 . 5.010 2.557 2.173 3.052 . 0 0 "[ . 1 . 2]" 1
183 1 2 ILE MD 1 13 ASN QB 4.600 . 4.600 2.486 2.153 2.816 . 0 0 "[ . 1 . 2]" 1
184 1 2 ILE H 1 14 CYS HA 3.050 . 3.050 2.909 2.777 3.048 . 0 0 "[ . 1 . 2]" 1
185 1 2 ILE HB 1 15 CYS H 4.200 . 4.200 3.690 3.567 3.762 . 0 0 "[ . 1 . 2]" 1
186 1 2 ILE MG 1 15 CYS H 6.530 . 6.530 4.404 4.317 4.461 . 0 0 "[ . 1 . 2]" 1
187 1 2 ILE MD 1 15 CYS H 6.530 . 6.530 5.256 5.109 5.379 . 0 0 "[ . 1 . 2]" 1
188 1 2 ILE MG 1 24 CYS H 6.530 . 6.530 3.897 3.572 4.234 . 0 0 "[ . 1 . 2]" 1
189 1 2 ILE MG 1 24 CYS HB2 6.430 . 6.430 3.356 3.092 3.729 . 0 0 "[ . 1 . 2]" 1
190 1 4 SER H 1 15 CYS H 4.970 . 4.970 4.991 4.973 5.022 0.052 12 0 "[ . 1 . 2]" 1
191 1 4 SER HA 1 24 CYS H 4.230 . 4.230 4.128 4.036 4.244 0.014 12 0 "[ . 1 . 2]" 1
192 1 4 SER HA 1 24 CYS HB2 3.050 . 3.050 2.086 1.984 2.240 . 0 0 "[ . 1 . 2]" 1
193 1 4 SER HA 1 24 CYS HB3 3.700 . 3.700 2.941 2.773 3.048 . 0 0 "[ . 1 . 2]" 1
194 1 5 GLY H 1 23 ARG QB 6.380 . 6.380 3.333 3.157 3.604 . 0 0 "[ . 1 . 2]" 1
195 1 5 GLY QA 1 23 ARG QB 6.690 . 6.690 3.431 3.304 3.667 . 0 0 "[ . 1 . 2]" 1
196 1 5 GLY H 1 24 CYS H 3.580 . 3.580 3.550 3.402 3.593 0.013 12 0 "[ . 1 . 2]" 1
197 1 5 GLY H 1 24 CYS HA 4.910 . 4.910 4.796 4.567 4.898 . 0 0 "[ . 1 . 2]" 1
198 1 5 GLY H 1 24 CYS HB2 3.480 . 3.480 3.039 2.775 3.180 . 0 0 "[ . 1 . 2]" 1
199 1 5 GLY H 1 24 CYS HB3 4.510 . 4.510 4.435 4.256 4.519 0.009 18 0 "[ . 1 . 2]" 1
200 1 6 GLN H 1 23 ARG HA 5.440 . 5.440 5.134 5.085 5.255 . 0 0 "[ . 1 . 2]" 1
201 1 6 GLN H 1 24 CYS H 3.520 . 3.520 3.556 3.541 3.570 0.050 7 0 "[ . 1 . 2]" 1
202 1 6 GLN H 1 24 CYS HB2 3.920 . 3.920 3.162 3.056 3.229 . 0 0 "[ . 1 . 2]" 1
203 1 6 GLN H 1 24 CYS HB3 5.190 . 5.190 4.908 4.783 4.979 . 0 0 "[ . 1 . 2]" 1
204 1 6 GLN HB2 1 24 CYS H 5.500 . 5.500 4.185 4.126 4.263 . 0 0 "[ . 1 . 2]" 1
205 1 8 CYS H 1 22 GLY HA2 4.570 . 4.570 3.861 3.635 4.060 . 0 0 "[ . 1 . 2]" 1
206 1 8 CYS H 1 22 GLY HA3 4.570 . 4.570 4.441 4.223 4.522 . 0 0 "[ . 1 . 2]" 1
207 1 8 CYS H 1 22 GLY QA 4.140 . 4.140 3.635 3.434 3.758 . 0 0 "[ . 1 . 2]" 1
208 1 8 CYS H 1 24 CYS H 4.180 . 4.180 4.224 4.209 4.244 0.064 11 0 "[ . 1 . 2]" 1
209 1 8 CYS QB 1 24 CYS H 6.380 . 6.380 3.766 3.692 3.895 . 0 0 "[ . 1 . 2]" 1
210 1 11 ASN HA 1 19 CYS H 3.010 . 3.010 3.016 2.837 3.069 0.059 20 0 "[ . 1 . 2]" 1
211 1 18 SER H 1 25 ASP H 4.420 . 4.420 3.637 3.450 3.748 . 0 0 "[ . 1 . 2]" 1
212 1 18 SER H 1 25 ASP HB2 5.500 . 5.500 4.570 3.873 5.163 . 0 0 "[ . 1 . 2]" 1
213 1 18 SER HB2 1 25 ASP H 5.500 . 5.500 4.371 3.987 4.898 . 0 0 "[ . 1 . 2]" 1
214 1 18 SER HB2 1 25 ASP HB2 4.480 . 4.480 3.813 3.385 4.482 0.002 5 0 "[ . 1 . 2]" 1
215 1 18 SER HB2 1 25 ASP HB3 5.500 . 5.500 4.699 4.315 5.197 . 0 0 "[ . 1 . 2]" 1
216 1 18 SER HB3 1 25 ASP H 5.500 . 5.500 2.775 2.428 3.228 . 0 0 "[ . 1 . 2]" 1
217 1 18 SER HB3 1 25 ASP HB2 4.480 . 4.480 2.221 1.991 2.740 . 0 0 "[ . 1 . 2]" 1
218 1 18 SER HB3 1 25 ASP HB3 5.500 . 5.500 3.351 3.082 3.685 . 0 0 "[ . 1 . 2]" 1
219 1 18 SER QB 1 25 ASP H 5.050 . 5.050 2.744 2.410 3.186 . 0 0 "[ . 1 . 2]" 1
220 1 18 SER QB 1 25 ASP HB2 3.750 . 3.750 2.206 1.980 2.717 . 0 0 "[ . 1 . 2]" 1
221 1 18 SER QB 1 25 ASP HB3 4.810 . 4.810 3.282 3.027 3.612 . 0 0 "[ . 1 . 2]" 1
222 1 19 CYS HA 1 25 ASP H 3.210 . 3.210 3.256 3.230 3.278 0.068 19 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 16
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 62.583
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0206
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.0319
_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 ILE 0.453 0.046 13 0 "[ . 1 . 2]"
1 3 PRO 0.941 0.072 9 0 "[ . 1 . 2]"
1 5 GLY 0.006 0.004 12 0 "[ . 1 . 2]"
1 6 GLN 0.977 0.072 9 0 "[ . 1 . 2]"
1 8 CYS 0.003 0.003 17 0 "[ . 1 . 2]"
1 15 CYS 0.453 0.046 13 0 "[ . 1 . 2]"
1 16 SER 1.412 0.084 20 0 "[ . 1 . 2]"
1 18 SER 1.607 0.084 20 0 "[ . 1 . 2]"
1 20 THR 0.083 0.017 20 0 "[ . 1 . 2]"
1 22 GLY 0.003 0.003 17 0 "[ . 1 . 2]"
1 23 ARG 0.083 0.017 20 0 "[ . 1 . 2]"
1 24 CYS 0.042 0.009 5 0 "[ . 1 . 2]"
1 25 ASP 0.195 0.031 7 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 16 SER OG 1 18 SER H 2.000 . 2.300 2.371 2.359 2.384 0.084 20 0 "[ . 1 . 2]" 2
2 1 16 SER OG 1 18 SER N 3.000 2.700 3.300 3.170 3.158 3.186 . 0 0 "[ . 1 . 2]" 2
3 1 3 PRO O 1 6 GLN H 2.000 . 2.300 2.346 2.318 2.372 0.072 9 0 "[ . 1 . 2]" 2
4 1 3 PRO O 1 6 GLN N 3.000 2.700 3.300 3.288 3.259 3.306 0.006 5 0 "[ . 1 . 2]" 2
5 1 20 THR O 1 23 ARG H 2.000 . 2.300 2.135 1.938 2.317 0.017 20 0 "[ . 1 . 2]" 2
6 1 20 THR O 1 23 ARG N 3.000 2.700 3.300 3.036 2.872 3.208 . 0 0 "[ . 1 . 2]" 2
7 1 18 SER O 1 25 ASP H 2.000 . 2.300 1.864 1.766 2.033 . 0 0 "[ . 1 . 2]" 2
8 1 18 SER O 1 25 ASP N 3.000 2.700 3.300 2.712 2.669 2.843 0.031 7 0 "[ . 1 . 2]" 2
9 1 2 ILE O 1 15 CYS H 2.000 . 2.300 1.803 1.748 1.861 . 0 0 "[ . 1 . 2]" 2
10 1 2 ILE O 1 15 CYS N 3.000 2.700 3.300 2.677 2.654 2.697 0.046 13 0 "[ . 1 . 2]" 2
11 1 8 CYS H 1 22 GLY O 2.000 . 2.300 2.151 1.749 2.299 . 0 0 "[ . 1 . 2]" 2
12 1 8 CYS N 1 22 GLY O 3.000 2.700 3.300 3.076 2.697 3.219 0.003 17 0 "[ . 1 . 2]" 2
13 1 6 GLN O 1 24 CYS H 2.000 . 2.300 1.838 1.781 1.889 . 0 0 "[ . 1 . 2]" 2
14 1 6 GLN O 1 24 CYS N 3.000 2.700 3.300 2.734 2.691 2.783 0.009 5 0 "[ . 1 . 2]" 2
15 1 5 GLY H 1 24 CYS O 2.000 . 2.300 2.081 1.827 2.304 0.004 12 0 "[ . 1 . 2]" 2
16 1 5 GLY N 1 24 CYS O 3.000 2.700 3.300 3.010 2.715 3.243 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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