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 |
|
|
639764 |
6owr   |
30611 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6owr
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 102
_Distance_constraint_stats_list.Viol_count 259
_Distance_constraint_stats_list.Viol_total 791.058
_Distance_constraint_stats_list.Viol_max 1.956
_Distance_constraint_stats_list.Viol_rms 0.2826
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0776
_Distance_constraint_stats_list.Viol_average_violations_only 0.3054
_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 68 GLU 0.134 0.099 1 0 "[ . 1]"
1 69 GLY 0.368 0.159 7 0 "[ . 1]"
1 70 GLY 1.928 0.550 1 1 "[+ . 1]"
1 71 GLN 8.230 1.745 7 4 "[- * . + *1]"
1 72 HIS 16.835 1.745 7 7 "[*** .*+-*1]"
1 73 LEU 4.531 0.444 8 0 "[ . 1]"
1 74 ASN 8.339 1.703 7 6 "[ ** .*+-*1]"
1 75 VAL 0.121 0.056 9 0 "[ . 1]"
1 76 ASN 0.985 0.528 8 1 "[ . + 1]"
1 77 VAL 0.539 0.090 10 0 "[ . 1]"
1 78 LEU 1.231 0.505 3 2 "[ + .- 1]"
1 79 ARG 4.518 1.085 9 4 "[ *.- *+1]"
1 80 ARG 1.415 0.681 9 2 "[ .- +1]"
1 81 GLU 0.214 0.078 8 0 "[ . 1]"
1 82 THR 3.148 1.085 9 3 "[ -. *+1]"
1 83 LEU 2.009 1.096 5 1 "[ + 1]"
1 84 GLU 1.773 0.417 6 0 "[ . 1]"
1 85 ASP 0.000 0.000 . 0 "[ . 1]"
1 86 ALA 0.336 0.080 2 0 "[ . 1]"
1 87 VAL 3.241 1.113 6 2 "[ - .+ 1]"
1 88 LYS 2.242 1.113 6 2 "[ - .+ 1]"
1 89 HIS 0.065 0.026 2 0 "[ . 1]"
1 90 PRO 2.178 0.939 9 2 "[ .- +1]"
1 91 GLU 0.624 0.164 2 0 "[ . 1]"
1 92 LYS 0.000 0.000 . 0 "[ . 1]"
1 93 TYR 0.003 0.003 1 0 "[ . 1]"
1 94 PRO 0.000 0.000 . 0 "[ . 1]"
1 95 GLN 1.043 0.563 5 1 "[ + 1]"
1 96 LEU 1.944 0.901 9 2 "[ - +1]"
1 97 THR 2.345 0.901 9 3 "[- .* +1]"
1 98 ILE 0.011 0.011 6 0 "[ . 1]"
1 99 ARG 0.000 0.000 . 0 "[ . 1]"
1 100 VAL 0.690 0.164 3 0 "[ . 1]"
1 101 SER 0.105 0.033 8 0 "[ . 1]"
1 102 GLY 3.630 1.062 7 3 "[ - .*+ 1]"
1 103 TYR 0.112 0.043 3 0 "[ . 1]"
1 104 ALA 0.000 0.000 . 0 "[ . 1]"
1 105 VAL 5.308 1.265 10 4 "[- ** +]"
1 106 ARG 6.902 1.265 10 4 "[- * * +]"
1 108 ASN 2.162 0.939 9 2 "[ .- +1]"
1 109 SER 0.021 0.021 5 0 "[ . 1]"
1 110 LEU 19.221 1.956 7 10 [******+**-]
1 111 THR 20.654 1.956 7 10 [******+**-]
1 114 GLN 1.582 0.285 1 0 "[ . 1]"
1 115 GLN 0.424 0.194 4 0 "[ . 1]"
1 116 ARG 0.006 0.006 3 0 "[ . 1]"
1 117 ASP 1.334 0.725 7 2 "[ -. + 1]"
1 118 VAL 1.757 0.725 7 2 "[ -. + 1]"
1 119 ILE 1.880 1.096 5 1 "[ + 1]"
1 120 ALA 0.099 0.044 2 0 "[ . 1]"
1 121 ARG 0.267 0.044 2 0 "[ . 1]"
1 122 THR 0.016 0.016 2 0 "[ . 1]"
1 123 PHE 0.000 0.000 . 0 "[ . 1]"
1 124 THR 2.468 0.294 9 0 "[ . 1]"
1 125 GLU 3.411 1.685 1 2 "[+ . -]"
1 126 SER 3.516 1.685 1 2 "[+ . -]"
1 127 LEU 0.105 0.105 3 0 "[ . 1]"
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 68 GLU HA 1 69 GLY H 3.130 2.530 3.130 2.858 2.505 3.229 0.099 1 0 "[ . 1]" 1
2 1 69 GLY H 1 69 GLY HA3 2.740 . 2.740 2.548 2.175 2.711 . 0 0 "[ . 1]" 1
3 1 69 GLY H 1 70 GLY H 4.340 . 4.340 4.227 4.087 4.499 0.159 7 0 "[ . 1]" 1
4 1 70 GLY H 1 71 GLN H 3.920 . 3.920 3.775 2.891 4.470 0.550 1 1 "[+ . 1]" 1
5 1 71 GLN H 1 72 HIS H 2.720 2.300 2.720 3.348 2.486 4.465 1.745 7 4 "[* - . + *1]" 1
6 1 72 HIS H 1 72 HIS HA 2.760 . 2.760 2.586 2.003 2.695 . 0 0 "[ . 1]" 1
7 1 72 HIS H 1 73 LEU H 4.340 3.140 4.340 4.290 3.973 4.476 0.136 7 0 "[ . 1]" 1
8 1 72 HIS HA 1 72 HIS QB 2.510 . 2.510 2.218 2.193 2.237 . 0 0 "[ . 1]" 1
9 1 72 HIS HE1 1 74 ASN H 3.940 . 3.940 4.388 2.877 5.643 1.703 7 6 "[ ** .*+-*1]" 1
10 1 72 HIS HE1 1 102 GLY QA 3.120 . 3.120 3.217 2.486 4.182 1.062 7 3 "[ - .*+ 1]" 1
11 1 73 LEU H 1 73 LEU HA 2.600 2.060 2.600 2.648 2.629 2.705 0.105 8 0 "[ . 1]" 1
12 1 73 LEU H 1 74 ASN H 3.980 2.760 3.980 3.854 3.163 4.020 0.040 1 0 "[ . 1]" 1
13 1 73 LEU HB2 1 73 LEU HG 2.510 . 2.510 2.779 2.262 2.842 0.332 6 0 "[ . 1]" 1
14 1 73 LEU MD1 1 73 LEU HG 2.450 . 2.450 2.028 2.020 2.049 . 0 0 "[ . 1]" 1
15 1 73 LEU MD1 1 74 ASN H 2.730 . 2.730 2.607 2.301 2.821 0.091 8 0 "[ . 1]" 1
16 1 73 LEU HG 1 74 ASN H 3.260 2.310 3.260 3.184 2.823 3.704 0.444 8 0 "[ . 1]" 1
17 1 74 ASN H 1 74 ASN HA 2.740 2.230 2.740 2.595 1.987 2.719 0.243 8 0 "[ . 1]" 1
18 1 74 ASN H 1 74 ASN HB3 3.590 2.990 3.590 3.439 3.114 3.840 0.250 8 0 "[ . 1]" 1
19 1 74 ASN H 1 75 VAL H 4.910 . 4.910 4.130 2.843 4.424 . 0 0 "[ . 1]" 1
20 1 75 VAL H 1 76 ASN H 4.230 2.120 4.230 4.125 3.607 4.228 . 0 0 "[ . 1]" 1
21 1 75 VAL HA 1 75 VAL MG1 3.130 2.110 3.130 2.327 2.054 2.383 0.056 9 0 "[ . 1]" 1
22 1 75 VAL HA 1 75 VAL MG2 3.010 . 3.010 2.344 2.241 3.039 0.029 9 0 "[ . 1]" 1
23 1 75 VAL HA 1 76 ASN H 2.300 . 2.300 2.267 2.098 2.319 0.019 10 0 "[ . 1]" 1
24 1 76 ASN H 1 76 ASN HA 2.790 . 2.790 2.692 2.683 2.699 . 0 0 "[ . 1]" 1
25 1 76 ASN H 1 76 ASN QB 2.530 . 2.530 2.563 2.464 3.058 0.528 8 1 "[ . + 1]" 1
26 1 76 ASN HA 1 77 VAL H 2.330 . 2.330 2.356 2.245 2.420 0.090 10 0 "[ . 1]" 1
27 1 76 ASN QB 1 77 VAL H 3.620 2.170 3.620 3.258 3.121 3.319 . 0 0 "[ . 1]" 1
28 1 77 VAL H 1 77 VAL MG2 3.990 . 3.990 2.479 1.843 3.694 0.087 3 0 "[ . 1]" 1
29 1 78 LEU H 1 78 LEU QD 3.470 . 3.470 2.831 1.848 3.975 0.505 3 2 "[ + .- 1]" 1
30 1 79 ARG H 1 79 ARG HA 2.680 . 2.680 2.689 2.680 2.702 0.022 5 0 "[ . 1]" 1
31 1 79 ARG H 1 79 ARG QB 3.020 . 3.020 2.442 2.351 2.547 . 0 0 "[ . 1]" 1
32 1 79 ARG H 1 82 THR MG 3.210 . 3.210 3.177 2.610 4.295 1.085 9 3 "[ -. *+1]" 1
33 1 79 ARG QB 1 80 ARG H 2.850 . 2.850 2.883 2.654 3.531 0.681 9 2 "[ .- +1]" 1
34 1 79 ARG QB 1 81 GLU H 3.530 2.610 3.530 2.874 2.607 3.587 0.057 9 0 "[ . 1]" 1
35 1 80 ARG H 1 81 GLU H 2.660 . 2.660 2.649 2.606 2.738 0.078 8 0 "[ . 1]" 1
36 1 80 ARG HA 1 80 ARG QG 2.520 2.180 2.520 2.367 2.280 2.527 0.007 8 0 "[ . 1]" 1
37 1 80 ARG QG 1 83 LEU QD 3.960 . 3.960 3.455 2.464 3.996 0.036 3 0 "[ . 1]" 1
38 1 81 GLU H 1 82 THR H 2.730 2.410 2.730 2.705 2.655 2.761 0.031 6 0 "[ . 1]" 1
39 1 82 THR H 1 83 LEU H 2.790 . 2.790 2.684 2.636 2.713 . 0 0 "[ . 1]" 1
40 1 83 LEU H 1 84 GLU H 2.610 . 2.610 2.648 2.600 2.689 0.079 5 0 "[ . 1]" 1
41 1 83 LEU QB 1 119 ILE MG 4.460 . 4.460 2.931 2.368 4.880 0.420 5 0 "[ . 1]" 1
42 1 83 LEU QD 1 119 ILE MG 3.470 . 3.470 3.018 2.513 4.566 1.096 5 1 "[ + 1]" 1
43 1 84 GLU H 1 86 ALA H 3.920 3.070 3.920 3.953 3.917 4.000 0.080 2 0 "[ . 1]" 1
44 1 84 GLU HA 1 87 VAL HB 3.360 2.430 3.360 3.438 3.256 3.777 0.417 6 0 "[ . 1]" 1
45 1 85 ASP H 1 86 ALA H 2.630 . 2.630 2.598 2.581 2.627 . 0 0 "[ . 1]" 1
46 1 85 ASP H 1 87 VAL H 4.200 3.120 4.200 4.129 4.101 4.198 . 0 0 "[ . 1]" 1
47 1 87 VAL HB 1 88 LYS H 2.740 2.230 2.740 2.916 2.590 3.853 1.113 6 2 "[ - .+ 1]" 1
48 1 88 LYS H 1 88 LYS QB 2.530 . 2.530 2.303 2.175 2.495 . 0 0 "[ . 1]" 1
49 1 88 LYS H 1 89 HIS H 2.820 . 2.820 2.803 2.753 2.846 0.026 2 0 "[ . 1]" 1
50 1 88 LYS QB 1 89 HIS H 2.660 . 2.660 2.485 2.185 2.615 . 0 0 "[ . 1]" 1
51 1 89 HIS HA 1 90 PRO QD 2.320 . 2.320 2.029 1.834 2.167 0.016 6 0 "[ . 1]" 1
52 1 90 PRO QB 1 108 ASN QD 2.920 . 2.920 3.004 2.457 3.859 0.939 9 2 "[ .- +1]" 1
53 1 91 GLU H 1 91 GLU QB 2.310 . 2.310 2.332 2.167 2.474 0.164 2 0 "[ . 1]" 1
54 1 91 GLU H 1 92 LYS H 2.680 . 2.680 2.594 2.536 2.651 . 0 0 "[ . 1]" 1
55 1 91 GLU H 1 93 TYR H 4.470 3.650 4.470 4.418 4.324 4.473 0.003 1 0 "[ . 1]" 1
56 1 92 LYS H 1 93 TYR H 2.850 . 2.850 2.808 2.785 2.835 . 0 0 "[ . 1]" 1
57 1 92 LYS QB 1 93 TYR H 3.670 . 3.670 2.833 2.630 3.584 . 0 0 "[ . 1]" 1
58 1 93 TYR H 1 93 TYR HA 2.700 2.220 2.700 2.689 2.675 2.700 . 0 0 "[ . 1]" 1
59 1 93 TYR HA 1 94 PRO QD 2.560 . 2.560 2.360 2.193 2.483 . 0 0 "[ . 1]" 1
60 1 93 TYR HA 1 96 LEU QB 3.930 3.510 3.930 3.793 3.686 3.884 . 0 0 "[ . 1]" 1
61 1 95 GLN H 1 96 LEU H 2.700 . 2.700 2.652 2.534 2.986 0.286 5 0 "[ . 1]" 1
62 1 95 GLN H 1 96 LEU QB 4.230 3.380 4.230 4.200 3.971 4.793 0.563 5 1 "[ + 1]" 1
63 1 96 LEU HA 1 97 THR H 2.440 . 2.440 2.337 2.237 2.427 . 0 0 "[ . 1]" 1
64 1 96 LEU MD1 1 97 THR H 3.560 2.150 3.560 2.576 2.158 4.461 0.901 9 1 "[ . +1]" 1
65 1 97 THR MG 1 105 VAL H 3.240 . 3.240 2.976 2.560 4.028 0.788 6 2 "[- .+ 1]" 1
66 1 98 ILE H 1 99 ARG H 4.300 3.500 4.300 4.268 4.241 4.291 . 0 0 "[ . 1]" 1
67 1 98 ILE H 1 105 VAL H 2.830 . 2.830 2.760 2.672 2.841 0.011 6 0 "[ . 1]" 1
68 1 100 VAL H 1 101 SER H 2.750 2.090 2.750 2.721 2.684 2.740 . 0 0 "[ . 1]" 1
69 1 100 VAL H 1 102 GLY H 4.200 2.850 4.200 4.262 4.185 4.364 0.164 3 0 "[ . 1]" 1
70 1 100 VAL H 1 103 TYR H 3.750 2.680 3.750 3.681 3.497 3.793 0.043 3 0 "[ . 1]" 1
71 1 101 SER H 1 102 GLY H 2.410 . 2.410 2.384 2.259 2.434 0.024 2 0 "[ . 1]" 1
72 1 101 SER H 1 103 TYR H 2.480 . 2.480 2.326 2.206 2.411 . 0 0 "[ . 1]" 1
73 1 101 SER HA 1 102 GLY H 2.830 2.100 2.830 2.786 2.727 2.863 0.033 8 0 "[ . 1]" 1
74 1 102 GLY H 1 103 TYR H 2.330 . 2.330 2.314 2.273 2.358 0.028 2 0 "[ . 1]" 1
75 1 103 TYR HA 1 104 ALA H 2.710 2.180 2.710 2.651 2.624 2.684 . 0 0 "[ . 1]" 1
76 1 103 TYR QB 1 104 ALA H 3.250 . 3.250 2.354 2.228 2.441 . 0 0 "[ . 1]" 1
77 1 105 VAL HB 1 106 ARG H 2.770 . 2.770 3.141 2.698 4.035 1.265 10 3 "[- * +]" 1
78 1 106 ARG H 1 106 ARG QG 2.360 . 2.360 2.607 2.134 3.353 0.993 8 3 "[- . + *]" 1
79 1 106 ARG QB 1 108 ASN H 3.590 2.110 3.590 2.913 2.765 3.168 . 0 0 "[ . 1]" 1
80 1 109 SER H 1 110 LEU H 2.720 . 2.720 2.686 2.653 2.741 0.021 5 0 "[ . 1]" 1
81 1 110 LEU H 1 111 THR H 2.530 . 2.530 4.450 4.407 4.486 1.956 7 10 [******+**-] 1
82 1 111 THR H 1 114 GLN H 3.620 2.290 3.620 3.591 3.522 3.680 0.060 5 0 "[ . 1]" 1
83 1 111 THR H 1 114 GLN QB 3.320 2.470 3.320 2.345 2.185 2.544 0.285 1 0 "[ . 1]" 1
84 1 114 GLN H 1 115 GLN H 2.620 . 2.620 2.621 2.590 2.665 0.045 7 0 "[ . 1]" 1
85 1 115 GLN H 1 116 ARG H 2.660 . 2.660 2.595 2.500 2.666 0.006 3 0 "[ . 1]" 1
86 1 115 GLN HA 1 118 VAL HB 3.390 2.160 3.390 3.202 2.995 3.584 0.194 4 0 "[ . 1]" 1
87 1 115 GLN HA 1 118 VAL QG 3.250 2.350 3.250 2.686 2.254 2.855 0.096 4 0 "[ . 1]" 1
88 1 117 ASP QB 1 118 VAL QG 3.440 2.400 3.440 3.284 2.994 4.165 0.725 7 2 "[ -. + 1]" 1
89 1 118 VAL H 1 119 ILE H 2.820 . 2.820 2.827 2.784 2.851 0.031 9 0 "[ . 1]" 1
90 1 119 ILE H 1 120 ALA H 2.700 . 2.700 2.665 2.598 2.705 0.005 5 0 "[ . 1]" 1
91 1 119 ILE H 1 121 ARG H 4.220 3.410 4.220 4.227 4.174 4.259 0.039 2 0 "[ . 1]" 1
92 1 120 ALA H 1 120 ALA MB 2.510 . 2.510 2.175 2.154 2.182 . 0 0 "[ . 1]" 1
93 1 120 ALA H 1 121 ARG H 2.720 . 2.720 2.723 2.695 2.764 0.044 2 0 "[ . 1]" 1
94 1 121 ARG H 1 121 ARG HA 2.570 . 2.570 2.533 2.521 2.542 . 0 0 "[ . 1]" 1
95 1 121 ARG HA 1 122 THR H 2.540 . 2.540 2.507 2.475 2.556 0.016 2 0 "[ . 1]" 1
96 1 122 THR H 1 123 PHE H 4.490 2.080 4.490 4.389 4.368 4.412 . 0 0 "[ . 1]" 1
97 1 123 PHE HA 1 124 THR H 2.470 . 2.470 2.406 2.337 2.443 . 0 0 "[ . 1]" 1
98 1 124 THR H 1 124 THR HA 2.680 . 2.680 2.584 2.552 2.623 . 0 0 "[ . 1]" 1
99 1 124 THR HA 1 124 THR MG 3.870 2.530 3.870 2.283 2.236 2.331 0.294 9 0 "[ . 1]" 1
100 1 125 GLU H 1 126 SER H 2.620 . 2.620 2.945 2.546 4.305 1.685 1 2 "[+ . -]" 1
101 1 126 SER H 1 126 SER HA 3.100 . 3.100 2.647 2.540 2.692 . 0 0 "[ . 1]" 1
102 1 126 SER QB 1 127 LEU H 3.230 . 3.230 2.435 1.850 3.335 0.105 3 0 "[ . 1]" 1
stop_
save_
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