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 |
|
|
583910 |
2mtt   |
25186 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mtt
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 110
_Distance_constraint_stats_list.Viol_count 158
_Distance_constraint_stats_list.Viol_total 233.569
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0239
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0739
_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 0.033 0.013 5 0 "[ . 1 . 2]"
1 2 CYS 0.741 0.116 16 0 "[ . 1 . 2]"
1 3 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 2.583 0.141 18 0 "[ . 1 . 2]"
1 6 PRO 3.898 0.178 5 0 "[ . 1 . 2]"
1 7 ARG 0.659 0.128 2 0 "[ . 1 . 2]"
1 8 CYS 2.077 0.135 16 0 "[ . 1 . 2]"
1 9 ARG 0.166 0.071 9 0 "[ . 1 . 2]"
1 10 TYR 1.530 0.135 16 0 "[ . 1 . 2]"
1 11 ARG 0.478 0.104 4 0 "[ . 1 . 2]"
1 12 ABA 0.236 0.158 17 0 "[ . 1 . 2]"
1 13 ARG 2.742 0.193 13 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 CYS H 3.550 . 3.550 2.899 2.148 3.562 0.012 2 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 CYS H 3.550 . 3.550 2.951 2.174 3.563 0.013 5 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB2 3.640 . 3.640 2.808 2.402 3.574 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB3 3.640 . 3.640 2.534 2.211 2.757 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 4 SER H 4.650 . 4.650 3.922 3.315 4.421 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 5 ASP HB2 5.280 . 5.280 3.661 2.325 5.342 0.062 19 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 5 ASP QB 4.620 . 4.620 3.259 2.311 3.869 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 5 ASP HB3 5.280 . 5.280 4.568 3.380 5.380 0.100 4 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 8 CYS QB 5.190 . 5.190 3.873 3.118 4.623 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 5 ASP QB 5.200 . 5.200 4.478 2.582 5.316 0.116 16 0 "[ . 1 . 2]" 1
11 1 3 ABA HA 1 3 ABA HB2 3.820 . 3.820 3.003 2.977 3.027 . 0 0 "[ . 1 . 2]" 1
12 1 3 ABA HA 1 5 ASP H 5.010 . 5.010 4.241 3.628 4.498 . 0 0 "[ . 1 . 2]" 1
13 1 3 ABA HB2 1 4 SER H 3.610 . 3.610 2.710 2.398 3.006 . 0 0 "[ . 1 . 2]" 1
14 1 3 ABA HB2 1 4 SER H 4.240 . 4.240 2.821 2.455 3.119 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER H 1 4 SER HB2 3.780 . 3.780 2.923 2.442 3.597 . 0 0 "[ . 1 . 2]" 1
16 1 4 SER H 1 4 SER QB 3.170 . 3.170 2.400 2.254 2.517 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 4 SER HB3 3.780 . 3.780 2.981 2.381 3.591 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 5 ASP QB 5.340 . 5.340 4.690 4.528 4.922 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER HB2 1 5 ASP H 4.500 . 4.500 3.341 2.579 4.200 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP H 1 5 ASP HB2 3.570 . 3.570 2.732 2.354 3.686 0.116 8 0 "[ . 1 . 2]" 1
21 1 5 ASP H 1 5 ASP HB3 3.570 . 3.570 3.325 2.271 3.711 0.141 18 0 "[ . 1 . 2]" 1
22 1 5 ASP H 1 8 CYS QB 4.680 . 4.680 3.761 3.150 4.208 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HA 1 6 PRO QD 2.770 . 2.770 2.079 2.049 2.113 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP HA 1 7 ARG H 4.860 . 4.860 3.907 3.773 4.122 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP QB 1 6 PRO QD 2.600 . 2.600 2.459 2.284 2.729 0.129 7 0 "[ . 1 . 2]" 1
26 1 5 ASP QB 1 8 CYS H 3.820 . 3.820 3.369 2.875 3.911 0.091 17 0 "[ . 1 . 2]" 1
27 1 5 ASP QB 1 8 CYS QB 4.780 . 4.780 3.518 2.311 4.420 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP HB2 1 8 CYS H 4.630 . 4.630 3.635 3.138 4.221 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASP HB3 1 8 CYS H 4.630 . 4.630 3.994 3.338 4.744 0.114 16 0 "[ . 1 . 2]" 1
30 1 6 PRO HA 1 6 PRO HG2 4.270 . 4.270 3.888 3.874 3.897 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO HA 1 7 ARG H 3.740 . 3.740 3.453 3.396 3.524 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO HB3 1 6 PRO HD2 4.210 . 4.210 3.901 3.891 3.913 . 0 0 "[ . 1 . 2]" 1
33 1 6 PRO HB3 1 6 PRO HG2 2.800 . 2.800 2.975 2.972 2.978 0.178 5 0 "[ . 1 . 2]" 1
34 1 6 PRO QD 1 7 ARG H 3.750 . 3.750 2.629 2.492 2.761 . 0 0 "[ . 1 . 2]" 1
35 1 6 PRO QG 1 7 ARG H 4.150 . 4.150 2.806 2.438 3.061 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG H 1 7 ARG HB2 3.830 . 3.830 2.489 2.359 3.582 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 7 ARG QB 3.000 . 3.000 2.395 2.327 2.562 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG HB3 3.830 . 3.830 3.534 2.439 3.673 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 7 ARG QD 4.210 . 4.210 3.896 3.323 4.338 0.128 2 0 "[ . 1 . 2]" 1
40 1 7 ARG H 1 7 ARG HE 5.100 . 5.100 4.683 2.833 5.187 0.087 10 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 7 ARG QG 3.220 . 3.220 2.272 2.103 2.519 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG H 1 8 CYS H 3.050 . 3.050 2.534 2.373 2.616 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG HA 1 7 ARG HD2 5.490 . 5.490 3.611 2.257 4.743 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG HA 1 7 ARG QD 4.740 . 4.740 3.061 2.234 4.474 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG HA 1 7 ARG HD3 5.490 . 5.490 3.713 2.272 5.505 0.015 20 0 "[ . 1 . 2]" 1
46 1 7 ARG HA 1 7 ARG HE 5.500 . 5.500 4.462 2.441 5.571 0.071 10 0 "[ . 1 . 2]" 1
47 1 7 ARG HA 1 7 ARG QG 3.570 . 3.570 2.569 2.258 3.294 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 8 CYS H 3.870 . 3.870 3.396 3.208 3.495 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG QB 1 7 ARG HE 4.070 . 4.070 3.090 2.165 4.068 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG QB 1 8 CYS H 4.030 . 4.030 3.172 2.849 3.616 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HB2 1 8 CYS H 4.640 . 4.640 3.313 2.928 4.082 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG HB3 1 8 CYS H 4.640 . 4.640 4.100 3.895 4.395 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG QG 1 8 CYS H 4.810 . 4.810 4.146 2.297 4.374 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 8 CYS HB2 3.240 . 3.240 2.245 2.102 2.390 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 8 CYS HB3 3.240 . 3.240 2.902 2.678 3.312 0.072 20 0 "[ . 1 . 2]" 1
56 1 8 CYS HA 1 9 ARG H 2.820 . 2.820 2.221 2.155 2.289 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS HA 1 10 TYR H 4.690 . 4.690 4.076 3.647 4.173 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 10 TYR QD 5.500 . 5.500 5.556 5.186 5.635 0.135 16 0 "[ . 1 . 2]" 1
59 1 8 CYS HB2 1 9 ARG H 4.430 . 4.430 4.195 4.011 4.419 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HB3 1 9 ARG H 4.430 . 4.430 3.677 3.349 3.926 . 0 0 "[ . 1 . 2]" 1
61 1 9 ARG H 1 9 ARG QB 2.960 . 2.960 2.367 2.259 2.441 . 0 0 "[ . 1 . 2]" 1
62 1 9 ARG H 1 9 ARG QD 4.720 . 4.720 3.656 1.850 4.114 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG H 1 9 ARG QG 3.460 . 3.460 2.346 2.098 3.350 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG H 1 10 TYR H 3.410 . 3.410 2.678 2.641 2.715 . 0 0 "[ . 1 . 2]" 1
65 1 9 ARG HA 1 9 ARG HE 5.500 . 5.500 4.402 1.998 5.571 0.071 9 0 "[ . 1 . 2]" 1
66 1 9 ARG HA 1 10 TYR H 4.120 . 4.120 3.524 3.370 3.550 . 0 0 "[ . 1 . 2]" 1
67 1 9 ARG QB 1 10 TYR H 4.340 . 4.340 2.712 2.620 3.769 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG QB 1 10 TYR QD 4.660 . 4.660 2.479 2.260 4.157 . 0 0 "[ . 1 . 2]" 1
69 1 9 ARG QB 1 10 TYR QE 5.500 . 5.500 3.896 3.554 5.511 0.011 15 0 "[ . 1 . 2]" 1
70 1 9 ARG QG 1 10 TYR H 5.280 . 5.280 4.110 2.692 4.567 . 0 0 "[ . 1 . 2]" 1
71 1 9 ARG QG 1 10 TYR QD 4.790 . 4.790 4.257 2.081 4.711 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG QG 1 10 TYR QE 5.500 . 5.500 5.139 3.478 5.518 0.018 12 0 "[ . 1 . 2]" 1
73 1 10 TYR H 1 10 TYR HB2 4.070 . 4.070 3.818 3.712 3.904 . 0 0 "[ . 1 . 2]" 1
74 1 10 TYR H 1 10 TYR QB 3.400 . 3.400 2.991 2.897 3.049 . 0 0 "[ . 1 . 2]" 1
75 1 10 TYR H 1 10 TYR HB3 4.070 . 4.070 3.126 3.024 3.187 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR H 1 10 TYR QD 4.270 . 4.270 2.374 2.182 2.939 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR H 1 11 ARG H 4.480 . 4.480 4.456 4.419 4.517 0.037 18 0 "[ . 1 . 2]" 1
78 1 10 TYR HA 1 10 TYR QD 3.970 . 3.970 3.695 3.683 3.702 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR HA 1 11 ARG H 3.350 . 3.350 2.311 2.248 2.354 . 0 0 "[ . 1 . 2]" 1
80 1 10 TYR QB 1 11 ARG H 3.630 . 3.630 2.645 2.542 2.772 . 0 0 "[ . 1 . 2]" 1
81 1 10 TYR HB2 1 10 TYR QE 4.500 . 4.500 4.437 4.421 4.467 . 0 0 "[ . 1 . 2]" 1
82 1 10 TYR HB2 1 11 ARG H 4.490 . 4.490 2.688 2.580 2.831 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR HB3 1 10 TYR QE 4.500 . 4.500 4.460 4.432 4.481 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR HB3 1 11 ARG H 4.490 . 4.490 3.942 3.823 3.991 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR QD 1 11 ARG H 4.790 . 4.790 3.514 3.163 3.855 . 0 0 "[ . 1 . 2]" 1
86 1 10 TYR QD 1 11 ARG HA 5.500 . 5.500 4.237 3.675 4.497 . 0 0 "[ . 1 . 2]" 1
87 1 10 TYR QD 1 12 ABA HA 4.870 . 4.870 3.884 3.448 4.794 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG H 1 11 ARG HB2 3.880 . 3.880 2.519 2.205 3.663 . 0 0 "[ . 1 . 2]" 1
89 1 11 ARG H 1 11 ARG QB 3.220 . 3.220 2.382 2.184 2.832 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG H 1 11 ARG HB3 3.880 . 3.880 3.358 2.515 3.711 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG H 1 11 ARG QD 5.340 . 5.340 3.884 2.118 4.762 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG H 1 11 ARG QG 3.880 . 3.880 2.863 1.841 3.984 0.104 4 0 "[ . 1 . 2]" 1
93 1 11 ARG HA 1 11 ARG HE 5.500 . 5.500 4.721 2.436 5.589 0.089 17 0 "[ . 1 . 2]" 1
94 1 11 ARG HB2 1 11 ARG HE 5.500 . 5.500 3.590 2.136 4.803 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG HB3 1 11 ARG HE 5.500 . 5.500 3.886 2.233 5.139 . 0 0 "[ . 1 . 2]" 1
96 1 12 ABA HA 1 12 ABA HB2 3.530 . 3.530 2.957 2.903 3.020 . 0 0 "[ . 1 . 2]" 1
97 1 12 ABA HA 1 13 ARG H 3.220 . 3.220 2.769 2.247 3.378 0.158 17 0 "[ . 1 . 2]" 1
98 1 12 ABA HB2 1 13 ARG H 3.510 . 3.510 2.829 1.904 3.521 0.011 15 0 "[ . 1 . 2]" 1
99 1 12 ABA HB2 1 13 ARG H 4.040 . 4.040 3.505 2.539 3.929 . 0 0 "[ . 1 . 2]" 1
100 1 13 ARG H 1 13 ARG QB 3.620 . 3.620 2.630 2.141 3.183 . 0 0 "[ . 1 . 2]" 1
101 1 13 ARG H 1 13 ARG QD 5.340 . 5.340 3.112 1.748 4.543 0.052 16 0 "[ . 1 . 2]" 1
102 1 13 ARG H 1 13 ARG QG 4.990 . 4.990 2.947 1.810 4.166 . 0 0 "[ . 1 . 2]" 1
103 1 13 ARG HA 1 13 ARG HE 5.500 . 5.500 4.345 1.894 5.588 0.088 1 0 "[ . 1 . 2]" 1
104 1 13 ARG HA 1 13 ARG HG2 4.250 . 4.250 3.400 2.303 4.086 . 0 0 "[ . 1 . 2]" 1
105 1 13 ARG QB 1 13 ARG HE 4.020 . 4.020 3.457 1.896 4.062 0.042 13 0 "[ . 1 . 2]" 1
106 1 13 ARG HB2 1 13 ARG HE 4.800 . 4.800 4.093 1.905 4.971 0.171 14 0 "[ . 1 . 2]" 1
107 1 13 ARG HB2 1 13 ARG HG2 2.400 . 2.400 2.478 2.435 2.593 0.193 13 0 "[ . 1 . 2]" 1
108 1 13 ARG HB3 1 13 ARG HE 4.800 . 4.800 3.987 1.959 4.651 . 0 0 "[ . 1 . 2]" 1
109 1 13 ARG HD2 1 13 ARG HG2 3.000 . 3.000 2.843 2.390 3.034 0.034 13 0 "[ . 1 . 2]" 1
110 1 13 ARG HE 1 13 ARG QG 3.440 . 3.440 2.471 2.061 3.291 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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