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 |
|
|
566158 |
2m3n   |
18970 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m3n
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 98
_Distance_constraint_stats_list.Viol_count 316
_Distance_constraint_stats_list.Viol_total 468.813
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.478 0.217 3 0 "[ . 1 . 2]"
1 3 ARG 1.010 0.217 3 0 "[ . 1 . 2]"
1 4 GLY 0.128 0.120 18 0 "[ . 1 . 2]"
1 5 CYS 6.898 0.274 16 0 "[ . 1 . 2]"
1 6 TRP 5.766 0.249 10 0 "[ . 1 . 2]"
1 7 THR 0.749 0.109 10 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.016 0.008 13 0 "[ . 1 . 2]"
1 10 TYR 3.331 0.247 3 0 "[ . 1 . 2]"
1 11 PRO 2.579 0.134 2 0 "[ . 1 . 2]"
1 12 PRO 5.055 0.148 3 0 "[ . 1 . 2]"
1 13 LYS 4.079 0.173 18 0 "[ . 1 . 2]"
1 14 PRO 1.439 0.249 10 0 "[ . 1 . 2]"
1 15 CYS 7.440 0.274 16 0 "[ . 1 . 2]"
1 16 PHE 3.033 0.252 8 0 "[ . 1 . 2]"
1 17 VAL 1.152 0.265 8 0 "[ . 1 . 2]"
1 18 ARG 1.113 0.265 8 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 LEU HA 1 2 VAL H 3.130 . 3.130 2.474 2.122 2.816 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 3.680 . 3.680 2.990 2.505 3.701 0.021 6 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL MG1 4.730 . 4.730 3.192 1.996 3.993 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL HA 1 3 ARG H 3.100 . 3.100 2.394 2.109 3.317 0.217 3 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG HB3 3.750 . 3.750 3.505 2.655 3.946 0.196 10 0 "[ . 1 . 2]" 1
6 1 3 ARG HB2 1 4 GLY H 5.000 . 5.000 3.730 2.503 4.472 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLY H 1 5 CYS H 4.340 . 4.340 4.002 3.596 4.460 0.120 18 0 "[ . 1 . 2]" 1
8 1 5 CYS CB 1 15 CYS SG 3.100 . 3.100 3.058 2.947 3.120 0.020 19 0 "[ . 1 . 2]" 1
9 1 5 CYS H 1 5 CYS HB2 . . 3.660 3.395 2.765 3.761 0.101 3 0 "[ . 1 . 2]" 1
10 1 5 CYS H 1 5 CYS HB3 . . 3.840 3.152 2.489 3.635 . 0 0 "[ . 1 . 2]" 1
11 1 5 CYS H 1 6 TRP H 5.000 . 5.000 4.225 3.969 4.455 . 0 0 "[ . 1 . 2]" 1
12 1 5 CYS HA 1 6 TRP H 2.590 . 2.590 2.161 1.896 2.618 0.028 5 0 "[ . 1 . 2]" 1
13 1 5 CYS HA 1 6 TRP HD1 5.000 . 5.000 5.068 4.691 5.146 0.146 14 0 "[ . 1 . 2]" 1
14 1 5 CYS HA 1 15 CYS HB3 5.000 . 5.000 4.791 3.857 5.215 0.215 10 0 "[ . 1 . 2]" 1
15 1 5 CYS HB2 1 15 CYS H . . 4.530 4.565 3.862 4.804 0.274 16 0 "[ . 1 . 2]" 1
16 1 5 CYS HB3 1 6 TRP H 4.310 . 4.310 3.840 3.344 4.273 . 0 0 "[ . 1 . 2]" 1
17 1 5 CYS SG 1 15 CYS CB 3.100 . 3.100 3.002 2.950 3.060 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS SG 1 15 CYS SG 2.000 . 2.000 2.023 2.009 2.040 0.040 3 0 "[ . 1 . 2]" 1
19 1 6 TRP H 1 6 TRP HB2 4.120 . 4.120 3.695 2.049 3.907 . 0 0 "[ . 1 . 2]" 1
20 1 6 TRP H 1 6 TRP HB3 3.190 . 3.190 2.790 2.656 3.258 0.068 10 0 "[ . 1 . 2]" 1
21 1 6 TRP H 1 6 TRP HD1 4.620 . 4.620 3.690 3.481 3.897 . 0 0 "[ . 1 . 2]" 1
22 1 6 TRP H 1 7 THR H 5.000 . 5.000 4.187 3.914 4.372 . 0 0 "[ . 1 . 2]" 1
23 1 6 TRP HA 1 6 TRP HD1 5.000 . 5.000 4.548 3.935 4.686 . 0 0 "[ . 1 . 2]" 1
24 1 6 TRP HA 1 7 THR H 3.010 . 3.010 2.260 1.993 2.420 . 0 0 "[ . 1 . 2]" 1
25 1 6 TRP HA 1 7 THR MG 5.000 . 5.000 3.347 3.188 3.612 . 0 0 "[ . 1 . 2]" 1
26 1 6 TRP HA 1 14 PRO HA 3.470 . 3.470 1.935 1.720 2.507 . 0 0 "[ . 1 . 2]" 1
27 1 6 TRP HA 1 15 CYS H 4.170 . 4.170 2.220 1.695 2.653 . 0 0 "[ . 1 . 2]" 1
28 1 6 TRP HB2 1 7 THR H 4.150 . 4.150 3.722 3.461 4.259 0.109 10 0 "[ . 1 . 2]" 1
29 1 6 TRP HB2 1 14 PRO HB2 4.200 . 4.200 4.240 4.016 4.449 0.249 10 0 "[ . 1 . 2]" 1
30 1 6 TRP HB3 1 6 TRP HD1 . . 3.790 2.693 2.565 3.679 . 0 0 "[ . 1 . 2]" 1
31 1 6 TRP HB3 1 7 THR H 4.670 . 4.670 4.419 3.407 4.563 . 0 0 "[ . 1 . 2]" 1
32 1 6 TRP HZ3 1 13 LYS HA 4.000 . 4.000 2.504 2.150 3.110 . 0 0 "[ . 1 . 2]" 1
33 1 6 TRP HZ3 1 13 LYS HB3 5.000 . 5.000 5.075 4.964 5.119 0.119 13 0 "[ . 1 . 2]" 1
34 1 6 TRP HZ3 1 13 LYS HD2 5.000 . 5.000 5.064 5.017 5.093 0.093 2 0 "[ . 1 . 2]" 1
35 1 6 TRP HZ3 1 14 PRO HD2 . . 3.840 3.507 3.355 3.919 0.079 10 0 "[ . 1 . 2]" 1
36 1 6 TRP HZ3 1 14 PRO HD3 5.000 . 5.000 2.605 2.250 3.284 . 0 0 "[ . 1 . 2]" 1
37 1 7 THR H 1 7 THR MG . . 4.040 2.220 2.037 2.392 . 0 0 "[ . 1 . 2]" 1
38 1 7 THR H 1 8 LYS H 5.000 . 5.000 4.319 3.861 4.570 . 0 0 "[ . 1 . 2]" 1
39 1 7 THR H 1 13 LYS H 3.920 . 3.920 3.323 3.019 3.822 . 0 0 "[ . 1 . 2]" 1
40 1 7 THR HA 1 8 LYS H 2.750 . 2.750 2.098 1.815 2.246 . 0 0 "[ . 1 . 2]" 1
41 1 7 THR MG 1 8 LYS H 5.000 . 5.000 4.121 3.833 4.198 . 0 0 "[ . 1 . 2]" 1
42 1 7 THR MG 1 13 LYS H 5.000 . 5.000 4.023 2.899 4.216 . 0 0 "[ . 1 . 2]" 1
43 1 7 THR MG 1 13 LYS HB3 4.840 . 4.840 3.943 2.784 4.104 . 0 0 "[ . 1 . 2]" 1
44 1 7 THR MG 1 15 CYS H 5.000 . 5.000 3.752 3.369 4.165 . 0 0 "[ . 1 . 2]" 1
45 1 7 THR MG 1 15 CYS HA 3.930 . 3.930 2.550 2.145 2.887 . 0 0 "[ . 1 . 2]" 1
46 1 7 THR MG 1 15 CYS HB2 5.000 . 5.000 3.680 2.059 4.228 . 0 0 "[ . 1 . 2]" 1
47 1 7 THR MG 1 16 PHE H 5.000 . 5.000 4.111 2.596 4.262 . 0 0 "[ . 1 . 2]" 1
48 1 7 THR O 1 13 LYS H 2.300 . 2.300 2.266 2.010 2.375 0.075 17 0 "[ . 1 . 2]" 1
49 1 7 THR O 1 13 LYS N 3.300 2.500 3.300 3.164 2.931 3.334 0.034 10 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 8 LYS HB2 4.250 . 4.250 2.849 2.444 3.631 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS H 1 8 LYS HG2 5.000 . 5.000 3.943 1.983 4.820 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS H 1 8 LYS HG3 5.000 . 5.000 3.856 1.808 4.783 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS H 1 9 SER H 4.470 . 4.470 4.171 4.050 4.296 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS HA 1 9 SER H . . 3.070 2.099 2.023 2.158 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER H 1 9 SER HB2 . . 4.180 3.233 2.679 3.850 . 0 0 "[ . 1 . 2]" 1
56 1 9 SER H 1 9 SER HB3 . . 3.900 3.573 2.775 3.908 0.008 13 0 "[ . 1 . 2]" 1
57 1 9 SER H 1 12 PRO HA 4.450 . 4.450 2.287 1.764 2.484 . 0 0 "[ . 1 . 2]" 1
58 1 9 SER HA 1 10 TYR H 3.070 . 3.070 2.821 2.644 2.977 . 0 0 "[ . 1 . 2]" 1
59 1 9 SER HB3 1 10 TYR H . . 3.930 2.718 1.976 3.527 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR H 1 10 TYR HB2 . . 3.340 3.161 2.434 3.518 0.178 16 0 "[ . 1 . 2]" 1
61 1 10 TYR H 1 10 TYR HB3 . . 3.370 2.965 2.724 3.617 0.247 3 0 "[ . 1 . 2]" 1
62 1 10 TYR HA 1 10 TYR HB2 3.100 . 3.100 2.574 2.482 3.025 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR HA 1 11 PRO HA 2.790 . 2.790 1.877 1.838 1.967 . 0 0 "[ . 1 . 2]" 1
64 1 10 TYR HA 1 12 PRO HD2 3.580 . 3.580 3.704 3.680 3.728 0.148 3 0 "[ . 1 . 2]" 1
65 1 10 TYR HA 1 12 PRO HD3 4.350 . 4.350 2.254 2.154 2.499 . 0 0 "[ . 1 . 2]" 1
66 1 10 TYR HB3 1 11 PRO HA 5.000 . 5.000 4.282 3.541 4.516 . 0 0 "[ . 1 . 2]" 1
67 1 11 PRO HA 1 12 PRO HD2 2.830 . 2.830 2.550 2.311 2.738 . 0 0 "[ . 1 . 2]" 1
68 1 11 PRO HA 1 12 PRO HD3 3.200 . 3.200 1.883 1.803 2.017 . 0 0 "[ . 1 . 2]" 1
69 1 11 PRO HB2 1 12 PRO HD3 3.970 . 3.970 3.994 3.983 4.008 0.038 15 0 "[ . 1 . 2]" 1
70 1 11 PRO HB3 1 12 PRO HD3 3.290 . 3.290 3.395 3.373 3.424 0.134 2 0 "[ . 1 . 2]" 1
71 1 12 PRO HA 1 12 PRO HG2 4.100 . 4.100 3.993 3.922 4.090 . 0 0 "[ . 1 . 2]" 1
72 1 12 PRO HA 1 13 LYS H 2.750 . 2.750 2.276 2.173 2.396 . 0 0 "[ . 1 . 2]" 1
73 1 12 PRO HB2 1 13 LYS H . . 4.480 3.415 2.942 3.948 . 0 0 "[ . 1 . 2]" 1
74 1 12 PRO HB3 1 13 LYS H . . 4.320 3.766 3.358 4.257 . 0 0 "[ . 1 . 2]" 1
75 1 12 PRO HD3 1 12 PRO HG3 3.020 . 3.020 2.301 2.273 2.331 . 0 0 "[ . 1 . 2]" 1
76 1 13 LYS H 1 13 LYS HB2 4.040 . 4.040 3.177 2.682 3.434 . 0 0 "[ . 1 . 2]" 1
77 1 13 LYS H 1 13 LYS HB3 3.530 . 3.530 2.777 2.593 3.467 . 0 0 "[ . 1 . 2]" 1
78 1 13 LYS H 1 13 LYS HG2 5.000 . 5.000 4.793 4.131 4.972 . 0 0 "[ . 1 . 2]" 1
79 1 13 LYS H 1 13 LYS HG3 5.000 . 5.000 4.820 4.292 5.049 0.049 17 0 "[ . 1 . 2]" 1
80 1 13 LYS H 1 14 PRO HD2 5.000 . 5.000 4.727 4.519 4.995 . 0 0 "[ . 1 . 2]" 1
81 1 13 LYS HA 1 14 PRO HD2 3.050 . 3.050 2.202 1.946 2.634 . 0 0 "[ . 1 . 2]" 1
82 1 13 LYS HA 1 14 PRO HD3 3.570 . 3.570 2.773 2.293 3.043 . 0 0 "[ . 1 . 2]" 1
83 1 13 LYS HB2 1 14 PRO HD2 4.450 . 4.450 4.033 3.792 4.464 0.014 10 0 "[ . 1 . 2]" 1
84 1 13 LYS HD2 1 14 PRO HA 4.690 . 4.690 4.321 3.890 4.863 0.173 18 0 "[ . 1 . 2]" 1
85 1 14 PRO HA 1 15 CYS H 2.650 . 2.650 2.489 2.202 2.671 0.021 19 0 "[ . 1 . 2]" 1
86 1 14 PRO HB2 1 15 CYS H 5.000 . 5.000 3.004 2.219 3.499 . 0 0 "[ . 1 . 2]" 1
87 1 15 CYS H 1 15 CYS HB3 3.530 . 3.530 2.871 1.982 3.483 . 0 0 "[ . 1 . 2]" 1
88 1 15 CYS H 1 16 PHE H 4.210 . 4.210 4.158 2.464 4.415 0.205 15 0 "[ . 1 . 2]" 1
89 1 15 CYS HA 1 16 PHE H . . 2.860 2.279 1.780 2.921 0.061 17 0 "[ . 1 . 2]" 1
90 1 15 CYS HB2 1 16 PHE H . . 3.910 3.130 1.841 4.060 0.150 5 0 "[ . 1 . 2]" 1
91 1 15 CYS HB3 1 16 PHE H 3.770 . 3.770 3.368 1.861 4.022 0.252 8 0 "[ . 1 . 2]" 1
92 1 16 PHE H 1 17 VAL H 4.530 . 4.530 3.951 2.255 4.546 0.016 2 0 "[ . 1 . 2]" 1
93 1 16 PHE HA 1 17 VAL H 3.420 . 3.420 2.513 2.084 3.424 0.004 16 0 "[ . 1 . 2]" 1
94 1 17 VAL H 1 17 VAL HB . . 3.700 3.201 2.584 3.736 0.036 15 0 "[ . 1 . 2]" 1
95 1 17 VAL H 1 18 ARG H 4.220 . 4.220 3.402 1.633 4.267 0.047 10 0 "[ . 1 . 2]" 1
96 1 17 VAL HA 1 18 ARG H 2.880 . 2.880 2.512 2.083 3.145 0.265 8 0 "[ . 1 . 2]" 1
97 1 18 ARG H 1 18 ARG HB2 . . 4.300 3.260 2.478 4.149 . 0 0 "[ . 1 . 2]" 1
98 1 18 ARG H 1 18 ARG HB3 . . 3.810 3.132 2.492 3.860 0.050 15 0 "[ . 1 . 2]" 1
stop_
save_
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