NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583829 |
2mto   |
25174 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mto
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 101
_Distance_constraint_stats_list.Viol_count 376
_Distance_constraint_stats_list.Viol_total 1063.353
_Distance_constraint_stats_list.Viol_max 0.792
_Distance_constraint_stats_list.Viol_rms 0.0793
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.1414
_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 GLY 0.482 0.173 8 0 "[ . 1 . 2]"
1 2 ABA 0.628 0.173 8 0 "[ . 1 . 2]"
1 3 CYS 3.898 0.171 11 0 "[ . 1 . 2]"
1 4 SER 2.240 0.232 7 0 "[ . 1 . 2]"
1 5 ASP 10.980 0.792 1 9 "[+ *** 1- **.* *2]"
1 6 PRO 6.038 0.300 16 0 "[ . 1 . 2]"
1 7 ARG 7.080 0.442 5 0 "[ . 1 . 2]"
1 8 ABA 11.051 0.792 1 9 "[+ *** 1- **.* *2]"
1 9 ARG 11.587 0.455 6 0 "[ . 1 . 2]"
1 10 TYR 16.764 0.792 1 9 "[+ *** 1- **.* *2]"
1 11 ARG 11.213 0.452 14 0 "[ . 1 . 2]"
1 12 CYS 8.401 0.452 14 0 "[ . 1 . 2]"
1 13 ARG 5.077 0.212 3 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 1 GLY HA2 1 2 ABA H 3.160 . 3.160 2.601 2.206 3.230 0.070 13 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 CYS H 4.610 . 4.610 3.962 2.773 4.617 0.007 14 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 ABA H 3.110 . 3.110 2.745 2.247 3.283 0.173 8 0 "[ . 1 . 2]" 1
4 1 2 ABA H 1 2 ABA HA 5.340 . 5.340 2.751 2.289 2.869 . 0 0 "[ . 1 . 2]" 1
5 1 2 ABA H 1 2 ABA HB2 5.500 . 5.500 3.356 2.920 3.709 . 0 0 "[ . 1 . 2]" 1
6 1 2 ABA H 1 2 ABA HB3 3.760 . 3.760 2.295 2.060 3.190 . 0 0 "[ . 1 . 2]" 1
7 1 2 ABA H 1 3 CYS H 3.760 . 3.760 2.637 2.402 3.239 . 0 0 "[ . 1 . 2]" 1
8 1 2 ABA HA 1 2 ABA HB2 3.270 . 3.270 2.267 2.236 2.455 . 0 0 "[ . 1 . 2]" 1
9 1 2 ABA HA 1 3 CYS H 3.720 . 3.720 3.445 3.207 3.556 . 0 0 "[ . 1 . 2]" 1
10 1 2 ABA HA 1 5 ASP H 4.830 . 4.830 3.298 2.973 4.127 . 0 0 "[ . 1 . 2]" 1
11 1 2 ABA HB2 1 3 CYS H 4.500 . 4.500 4.280 4.134 4.578 0.078 17 0 "[ . 1 . 2]" 1
12 1 2 ABA HB3 1 3 CYS H 4.490 . 4.490 3.477 3.088 4.332 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 4 SER H 3.860 . 3.860 2.720 2.621 2.938 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 12 CYS HB2 5.020 . 5.020 4.863 3.904 5.191 0.171 11 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 4 SER H 3.460 . 3.460 3.522 3.362 3.559 0.099 18 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 5 ASP H 5.070 . 5.070 4.331 3.443 4.752 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 12 CYS HB2 3.790 . 3.790 2.766 2.289 3.463 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 12 CYS HB3 4.410 . 4.410 4.115 2.330 4.570 0.160 5 0 "[ . 1 . 2]" 1
19 1 3 CYS HB2 1 4 SER H 4.290 . 4.290 3.256 2.537 4.226 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HB3 1 4 SER H 3.800 . 3.800 3.228 2.439 3.642 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HB3 1 12 CYS HA 4.600 . 4.600 4.444 3.658 4.747 0.147 5 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 4 SER HB2 3.570 . 3.570 3.279 2.417 3.802 0.232 7 0 "[ . 1 . 2]" 1
23 1 4 SER H 1 5 ASP H 3.330 . 3.330 2.483 1.883 2.704 . 0 0 "[ . 1 . 2]" 1
24 1 4 SER HA 1 5 ASP H 3.810 . 3.810 3.496 3.365 3.548 . 0 0 "[ . 1 . 2]" 1
25 1 4 SER HB2 1 5 ASP H 4.600 . 4.600 3.667 2.649 4.224 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 6 PRO HD2 4.890 . 4.890 4.978 4.861 5.190 0.300 16 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 8 ABA H 4.800 . 4.800 4.642 4.095 4.843 0.043 7 0 "[ . 1 . 2]" 1
28 1 5 ASP HA 1 6 PRO HD2 2.710 . 2.710 2.454 2.371 2.797 0.087 19 0 "[ . 1 . 2]" 1
29 1 5 ASP HA 1 7 ARG H 5.000 . 5.000 4.065 3.878 4.249 . 0 0 "[ . 1 . 2]" 1
30 1 5 ASP QB 1 6 PRO HD2 3.850 . 3.850 2.469 2.278 3.155 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP QB 1 7 ARG H 4.740 . 4.740 2.731 2.571 3.021 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP QB 1 8 ABA H 4.330 . 4.330 3.090 2.793 3.382 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASP QB 1 8 ABA HB2 3.710 . 3.710 4.150 3.651 4.502 0.792 1 9 "[+ *** 1- **.* *2]" 1
34 1 6 PRO HA 1 6 PRO HG3 4.200 . 4.200 3.717 3.033 4.000 . 0 0 "[ . 1 . 2]" 1
35 1 6 PRO HA 1 7 ARG H 4.340 . 4.340 3.510 3.473 3.549 . 0 0 "[ . 1 . 2]" 1
36 1 6 PRO HA 1 9 ARG HA 4.500 . 4.500 4.340 3.786 4.696 0.196 12 0 "[ . 1 . 2]" 1
37 1 6 PRO HB2 1 6 PRO HG3 2.800 . 2.800 2.764 2.669 2.977 0.177 17 0 "[ . 1 . 2]" 1
38 1 6 PRO HB3 1 6 PRO HD2 4.170 . 4.170 3.917 3.891 3.967 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HB3 1 6 PRO HG2 3.100 . 3.100 2.874 2.664 2.964 . 0 0 "[ . 1 . 2]" 1
40 1 6 PRO HB3 1 7 ARG H 4.140 . 4.140 4.167 4.000 4.273 0.133 1 0 "[ . 1 . 2]" 1
41 1 6 PRO HD2 1 6 PRO HG3 2.920 . 2.920 2.810 2.732 2.985 0.065 19 0 "[ . 1 . 2]" 1
42 1 6 PRO HD2 1 7 ARG H 3.900 . 3.900 2.680 2.529 2.884 . 0 0 "[ . 1 . 2]" 1
43 1 6 PRO HD2 1 8 ABA H 5.290 . 5.290 4.646 4.389 4.938 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO HG2 1 7 ARG H 4.600 . 4.600 3.028 2.354 4.088 . 0 0 "[ . 1 . 2]" 1
45 1 6 PRO HG3 1 7 ARG H 4.430 . 4.430 4.195 3.850 4.616 0.186 10 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 7 ARG HD2 5.500 . 5.500 4.495 3.547 4.619 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG H 1 7 ARG HE 4.270 . 4.270 3.604 2.821 4.460 0.190 18 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 7 ARG HE 5.500 . 5.500 4.586 3.964 5.486 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG HA 1 7 ARG HG2 3.570 . 3.570 3.751 3.625 4.012 0.442 5 0 "[ . 1 . 2]" 1
50 1 7 ARG HA 1 8 ABA H 3.940 . 3.940 3.429 3.377 3.477 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HB2 1 7 ARG HG2 3.010 . 3.010 3.000 2.906 3.034 0.024 13 0 "[ . 1 . 2]" 1
52 1 7 ARG HB2 1 8 ABA H 4.190 . 4.190 4.107 3.790 4.280 0.090 14 0 "[ . 1 . 2]" 1
53 1 7 ARG HB3 1 7 ARG HG2 3.030 . 3.030 2.458 2.253 2.584 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HB3 1 8 ABA H 4.600 . 4.600 4.104 3.914 4.265 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG HG2 1 8 ABA H 4.970 . 4.970 2.876 2.146 3.767 . 0 0 "[ . 1 . 2]" 1
56 1 8 ABA H 1 8 ABA HA 5.290 . 5.290 2.956 2.936 2.964 . 0 0 "[ . 1 . 2]" 1
57 1 8 ABA H 1 8 ABA HB3 4.630 . 4.630 2.538 2.371 2.674 . 0 0 "[ . 1 . 2]" 1
58 1 8 ABA H 1 9 ARG H 4.240 . 4.240 2.995 1.741 3.915 0.059 14 0 "[ . 1 . 2]" 1
59 1 8 ABA HA 1 8 ABA HB3 2.990 . 2.990 2.989 2.940 3.014 0.024 16 0 "[ . 1 . 2]" 1
60 1 8 ABA HA 1 9 ARG H 3.710 . 3.710 2.630 2.183 3.314 . 0 0 "[ . 1 . 2]" 1
61 1 8 ABA HB3 1 9 ARG H 4.470 . 4.470 4.314 3.641 4.636 0.166 13 0 "[ . 1 . 2]" 1
62 1 8 ABA HB3 1 10 TYR H 5.040 . 5.040 4.847 4.406 5.250 0.210 20 0 "[ . 1 . 2]" 1
63 1 9 ARG H 1 9 ARG HB2 3.830 . 3.830 2.674 2.385 3.579 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG H 1 9 ARG HB3 3.390 . 3.390 2.813 2.353 3.619 0.229 13 0 "[ . 1 . 2]" 1
65 1 9 ARG H 1 9 ARG HD3 5.500 . 5.500 4.609 3.687 5.138 . 0 0 "[ . 1 . 2]" 1
66 1 9 ARG H 1 9 ARG HG2 4.320 . 4.320 3.894 1.960 4.542 0.222 3 0 "[ . 1 . 2]" 1
67 1 9 ARG H 1 10 TYR H 3.700 . 3.700 3.192 2.548 3.643 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG HA 1 9 ARG HD3 4.570 . 4.570 4.532 4.158 4.723 0.153 18 0 "[ . 1 . 2]" 1
69 1 9 ARG HA 1 9 ARG HG2 4.100 . 4.100 2.979 2.457 3.716 . 0 0 "[ . 1 . 2]" 1
70 1 9 ARG HA 1 10 TYR H 3.600 . 3.600 2.848 2.459 3.427 . 0 0 "[ . 1 . 2]" 1
71 1 9 ARG HB2 1 9 ARG HG2 3.050 . 3.050 3.032 3.024 3.039 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG HB2 1 10 TYR H 4.190 . 4.190 4.446 4.119 4.645 0.455 6 0 "[ . 1 . 2]" 1
73 1 9 ARG HB3 1 9 ARG HG2 2.520 . 2.520 2.459 2.410 2.560 0.040 9 0 "[ . 1 . 2]" 1
74 1 9 ARG HB3 1 10 TYR H 4.530 . 4.530 4.141 3.121 4.345 . 0 0 "[ . 1 . 2]" 1
75 1 9 ARG HG2 1 10 TYR H 4.810 . 4.810 4.239 2.727 4.994 0.184 13 0 "[ . 1 . 2]" 1
76 1 10 TYR H 1 11 ARG H 4.390 . 4.390 3.630 1.839 4.539 0.149 11 0 "[ . 1 . 2]" 1
77 1 10 TYR HA 1 11 ARG H 3.640 . 3.640 3.014 2.309 3.579 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR HB2 1 11 ARG H 3.820 . 3.820 3.024 2.116 3.847 0.027 6 0 "[ . 1 . 2]" 1
79 1 10 TYR HB3 1 11 ARG H 3.710 . 3.710 2.794 1.786 3.909 0.199 18 0 "[ . 1 . 2]" 1
80 1 11 ARG H 1 11 ARG HB2 3.620 . 3.620 2.451 2.320 2.625 . 0 0 "[ . 1 . 2]" 1
81 1 11 ARG H 1 11 ARG HB3 3.340 . 3.340 3.602 3.560 3.768 0.428 12 0 "[ . 1 . 2]" 1
82 1 11 ARG H 1 11 ARG HD2 4.940 . 4.940 4.501 3.825 5.297 0.357 12 0 "[ . 1 . 2]" 1
83 1 11 ARG H 1 11 ARG HE 5.430 . 5.430 5.042 3.031 5.623 0.193 17 0 "[ . 1 . 2]" 1
84 1 11 ARG H 1 11 ARG HG2 3.950 . 3.950 3.240 2.312 4.162 0.212 12 0 "[ . 1 . 2]" 1
85 1 11 ARG HA 1 11 ARG HD2 4.940 . 4.940 4.150 2.250 4.756 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG HA 1 11 ARG HE 5.500 . 5.500 4.490 3.072 5.497 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG HA 1 11 ARG HG2 3.930 . 3.930 2.494 2.263 3.028 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG HA 1 12 CYS H 3.450 . 3.450 2.898 2.161 3.531 0.081 9 0 "[ . 1 . 2]" 1
89 1 11 ARG HB2 1 12 CYS H 4.060 . 4.060 3.403 2.649 4.094 0.034 6 0 "[ . 1 . 2]" 1
90 1 11 ARG HB3 1 11 ARG HD2 4.380 . 4.380 3.141 2.342 3.772 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG HB3 1 12 CYS H 3.950 . 3.950 3.403 2.762 4.157 0.207 14 0 "[ . 1 . 2]" 1
92 1 11 ARG HG2 1 12 CYS H 4.750 . 4.750 4.484 3.956 5.202 0.452 14 0 "[ . 1 . 2]" 1
93 1 12 CYS H 1 12 CYS HB2 3.580 . 3.580 2.784 2.132 3.556 . 0 0 "[ . 1 . 2]" 1
94 1 12 CYS H 1 12 CYS HB3 3.840 . 3.840 3.158 2.561 3.778 . 0 0 "[ . 1 . 2]" 1
95 1 12 CYS H 1 13 ARG H 3.780 . 3.780 2.990 1.785 3.976 0.196 13 0 "[ . 1 . 2]" 1
96 1 12 CYS HA 1 13 ARG H 3.410 . 3.410 3.191 2.128 3.562 0.152 9 0 "[ . 1 . 2]" 1
97 1 12 CYS HB2 1 13 ARG H 4.290 . 4.290 3.492 1.753 4.412 0.122 1 0 "[ . 1 . 2]" 1
98 1 13 ARG H 1 13 ARG HB2 3.780 . 3.780 2.802 2.153 3.992 0.212 3 0 "[ . 1 . 2]" 1
99 1 13 ARG H 1 13 ARG HD3 3.910 . 3.910 3.628 1.836 4.072 0.162 7 0 "[ . 1 . 2]" 1
100 1 13 ARG H 1 13 ARG HG2 5.000 . 5.000 3.558 1.735 4.776 0.065 7 0 "[ . 1 . 2]" 1
101 1 13 ARG HB3 1 13 ARG HG2 2.870 . 2.870 2.637 2.330 3.048 0.178 12 0 "[ . 1 . 2]" 1
stop_
save_
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