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 |
|
|
597074 |
2n5z   |
25744 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n5z
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 76
_Distance_constraint_stats_list.Viol_count 717
_Distance_constraint_stats_list.Viol_total 2910.193
_Distance_constraint_stats_list.Viol_max 0.748
_Distance_constraint_stats_list.Viol_rms 0.1500
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0957
_Distance_constraint_stats_list.Viol_average_violations_only 0.2029
_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 9 TRP 5.223 0.521 14 1 "[ . 1 +. 2]"
1 10 ASP 4.025 0.394 14 0 "[ . 1 . 2]"
1 11 ALA 9.263 0.521 14 1 "[ . 1 +. 2]"
1 12 VAL 5.458 0.368 18 0 "[ . 1 . 2]"
1 13 ALA 8.902 0.368 18 0 "[ . 1 . 2]"
1 14 GLN 10.582 0.509 6 1 "[ .+ 1 . 2]"
1 15 CYS 0.047 0.039 14 0 "[ . 1 . 2]"
1 16 GLU 16.447 0.730 6 10 "[- *.+ **1* ** ** 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 9.441 0.730 6 10 "[- *.+ **1* ** ** 2]"
1 19 GLY 0.009 0.009 15 0 "[ . 1 . 2]"
1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 TRP 2.536 0.207 11 0 "[ . 1 . 2]"
1 22 ALA 5.157 0.458 8 0 "[ . 1 . 2]"
1 23 ALA 4.299 0.458 8 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 THR 0.453 0.336 9 0 "[ . 1 . 2]"
1 26 GLY 3.385 0.535 12 1 "[ . 1 + . 2]"
1 27 ASN 14.551 0.748 10 14 "[* **-****+****. * 2]"
1 28 GLY 1.152 0.118 6 0 "[ . 1 . 2]"
1 29 LYS 12.230 0.748 10 13 "[* **-****+* **. * 2]"
1 30 TYR 1.907 0.271 13 0 "[ . 1 . 2]"
1 31 GLY 0.336 0.046 1 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 8.184 0.633 2 5 "[ + . ** 1 * .- 2]"
1 34 GLN 12.855 0.633 2 5 "[ + . ** 1 * .- 2]"
1 35 PHE 5.851 0.422 2 0 "[ . 1 . 2]"
1 38 ALA 3.576 0.256 19 0 "[ . 1 . 2]"
1 39 THR 6.416 0.284 15 0 "[ . 1 . 2]"
1 40 TRP 6.435 0.337 3 0 "[ . 1 . 2]"
1 41 ALA 4.246 0.284 15 0 "[ . 1 . 2]"
1 42 ALA 1.184 0.096 12 0 "[ . 1 . 2]"
1 43 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 VAL 5.211 0.337 3 0 "[ . 1 . 2]"
1 47 GLY 0.645 0.043 11 0 "[ . 1 . 2]"
1 50 ALA 4.232 0.342 19 0 "[ . 1 . 2]"
1 51 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 4.232 0.342 19 0 "[ . 1 . 2]"
1 53 SER 4.468 0.336 1 0 "[ . 1 . 2]"
1 54 ARG 3.549 0.476 9 0 "[ . 1 . 2]"
1 55 GLU 3.549 0.476 9 0 "[ . 1 . 2]"
1 56 GLN 4.468 0.336 1 0 "[ . 1 . 2]"
1 57 GLN 0.107 0.039 5 0 "[ . 1 . 2]"
1 58 ILE 0.411 0.059 18 0 "[ . 1 . 2]"
1 59 ALA 0.629 0.131 19 0 "[ . 1 . 2]"
1 60 VAL 7.898 0.495 19 0 "[ . 1 . 2]"
1 61 ALA 6.014 0.322 10 0 "[ . 1 . 2]"
1 62 ASN 14.310 0.495 19 0 "[ . 1 . 2]"
1 63 ARG 7.034 0.322 10 0 "[ . 1 . 2]"
1 64 VAL 3.071 0.268 19 0 "[ . 1 . 2]"
1 65 LEU 0.015 0.015 16 0 "[ . 1 . 2]"
1 66 ALA 0.015 0.015 16 0 "[ . 1 . 2]"
1 67 GLU 16.202 0.711 17 7 "[* . * * - . +**2]"
1 68 GLN 6.846 0.467 12 0 "[ . 1 . 2]"
1 69 GLY 9.742 0.711 17 7 "[* . * * - . +**2]"
1 70 LEU 0.123 0.065 9 0 "[ . 1 . 2]"
1 71 ASP 2.611 0.301 15 0 "[ . 1 . 2]"
1 72 ALA 2.611 0.301 15 0 "[ . 1 . 2]"
1 73 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 GLY 6.111 0.638 17 3 "[- . * . + 2]"
1 78 ALA 6.111 0.638 17 3 "[- . * . + 2]"
1 80 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 GLY 2.490 0.436 5 0 "[ . 1 . 2]"
1 82 LEU 2.490 0.436 5 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 9 TRP H 1 10 ASP H . . 3.170 3.018 2.867 3.186 0.016 10 0 "[ . 1 . 2]" 1
2 1 9 TRP H 1 11 ALA H . . 4.350 4.608 4.322 4.871 0.521 14 1 "[ . 1 +. 2]" 1
3 1 10 ASP H 1 11 ALA H . . 2.770 2.968 2.733 3.164 0.394 14 0 "[ . 1 . 2]" 1
4 1 11 ALA H 1 12 VAL H . . 2.930 2.770 2.560 2.996 0.066 1 0 "[ . 1 . 2]" 1
5 1 12 VAL H 1 13 ALA H . . 2.680 2.947 2.797 3.048 0.368 18 0 "[ . 1 . 2]" 1
6 1 12 VAL H 1 14 GLN H . . 4.570 4.253 4.090 4.418 . 0 0 "[ . 1 . 2]" 1
7 1 12 VAL H 1 15 CYS H . . 4.950 4.839 4.707 4.989 0.039 14 0 "[ . 1 . 2]" 1
8 1 13 ALA H 1 14 GLN H . . 2.770 2.948 2.829 3.053 0.283 17 0 "[ . 1 . 2]" 1
9 1 14 GLN H 1 15 CYS H . . 3.170 2.763 2.654 2.950 . 0 0 "[ . 1 . 2]" 1
10 1 14 GLN H 1 16 GLU H . . 4.200 4.551 4.369 4.709 0.509 6 1 "[ .+ 1 . 2]" 1
11 1 15 CYS H 1 16 GLU H . . 3.300 2.269 2.194 2.413 . 0 0 "[ . 1 . 2]" 1
12 1 16 GLU H 1 17 SER H . . 3.480 2.605 2.449 2.819 . 0 0 "[ . 1 . 2]" 1
13 1 16 GLU H 1 18 GLY H . . 3.270 3.742 3.496 4.000 0.730 6 10 "[- *.+ **1* ** ** 2]" 1
14 1 17 SER H 1 18 GLY H . . 2.620 2.299 2.152 2.476 . 0 0 "[ . 1 . 2]" 1
15 1 18 GLY H 1 19 GLY H . . 3.050 2.809 2.620 3.059 0.009 15 0 "[ . 1 . 2]" 1
16 1 19 GLY H 1 20 ASN H . . 3.480 2.878 2.271 3.294 . 0 0 "[ . 1 . 2]" 1
17 1 21 TRP H 1 21 TRP HD1 . . 3.390 2.540 1.967 3.178 . 0 0 "[ . 1 . 2]" 1
18 1 21 TRP H 1 22 ALA H . . 3.020 2.942 2.648 3.227 0.207 11 0 "[ . 1 . 2]" 1
19 1 21 TRP HH2 1 21 TRP HZ3 . . 2.400 2.484 2.447 2.499 0.099 12 0 "[ . 1 . 2]" 1
20 1 22 ALA H 1 23 ALA H . . 2.680 2.872 2.442 3.138 0.458 8 0 "[ . 1 . 2]" 1
21 1 23 ALA H 1 24 ASN H . . 3.730 3.455 3.099 3.721 . 0 0 "[ . 1 . 2]" 1
22 1 24 ASN H 1 25 THR H . . 3.640 3.184 2.873 3.502 . 0 0 "[ . 1 . 2]" 1
23 1 25 THR H 1 26 GLY H . . 2.860 2.309 1.989 3.196 0.336 9 0 "[ . 1 . 2]" 1
24 1 26 GLY H 1 27 ASN H . . 2.740 2.886 2.731 3.275 0.535 12 1 "[ . 1 + . 2]" 1
25 1 27 ASN H 1 28 GLY H . . 3.170 3.131 2.860 3.288 0.118 6 0 "[ . 1 . 2]" 1
26 1 27 ASN H 1 29 LYS H . . 2.960 3.518 3.303 3.708 0.748 10 13 "[* **-****+* **. * 2]" 1
27 1 28 GLY H 1 29 LYS H . . 2.960 2.977 2.658 3.037 0.077 17 0 "[ . 1 . 2]" 1
28 1 29 LYS H 1 30 TYR H . . 4.440 4.423 4.280 4.596 0.156 12 0 "[ . 1 . 2]" 1
29 1 30 TYR H 1 31 GLY H . . 4.480 4.474 4.364 4.526 0.046 1 0 "[ . 1 . 2]" 1
30 1 30 TYR H 1 35 PHE H . . 3.240 3.102 2.216 3.511 0.271 13 0 "[ . 1 . 2]" 1
31 1 32 GLY H 1 33 LEU H . . 3.240 2.889 2.389 3.166 . 0 0 "[ . 1 . 2]" 1
32 1 33 LEU H 1 34 GLN H . . 2.400 2.801 2.310 3.033 0.633 2 5 "[ + . ** 1 * .- 2]" 1
33 1 34 GLN H 1 35 PHE H . . 2.900 3.114 2.695 3.322 0.422 2 0 "[ . 1 . 2]" 1
34 1 35 PHE QD 1 40 TRP HE3 . . 9.400 2.667 2.034 4.883 . 0 0 "[ . 1 . 2]" 1
35 1 38 ALA H 1 39 THR H . . 2.910 3.037 2.946 3.133 0.223 13 0 "[ . 1 . 2]" 1
36 1 38 ALA H 1 40 TRP H . . 4.460 4.493 4.347 4.716 0.256 19 0 "[ . 1 . 2]" 1
37 1 39 THR H 1 40 TRP H . . 2.770 2.786 2.666 2.904 0.134 16 0 "[ . 1 . 2]" 1
38 1 39 THR H 1 41 ALA H . . 3.950 4.103 3.971 4.234 0.284 15 0 "[ . 1 . 2]" 1
39 1 40 TRP H 1 41 ALA H . . 2.960 2.879 2.819 2.965 0.005 19 0 "[ . 1 . 2]" 1
40 1 40 TRP HE1 1 46 VAL H . . 3.830 4.058 3.922 4.167 0.337 3 0 "[ . 1 . 2]" 1
41 1 41 ALA H 1 42 ALA H . . 3.080 3.139 3.083 3.176 0.096 12 0 "[ . 1 . 2]" 1
42 1 42 ALA H 1 43 PHE H . . 3.760 2.858 2.816 2.897 . 0 0 "[ . 1 . 2]" 1
43 1 44 GLY H 1 45 GLY H . . 2.960 2.780 2.741 2.817 . 0 0 "[ . 1 . 2]" 1
44 1 46 VAL H 1 47 GLY H . . 4.630 4.662 4.642 4.673 0.043 11 0 "[ . 1 . 2]" 1
45 1 50 ALA H 1 51 ALA H . . 2.900 2.575 2.363 2.790 . 0 0 "[ . 1 . 2]" 1
46 1 50 ALA H 1 52 ALA H . . 3.760 3.971 3.757 4.102 0.342 19 0 "[ . 1 . 2]" 1
47 1 51 ALA H 1 52 ALA H . . 2.770 2.504 2.339 2.740 . 0 0 "[ . 1 . 2]" 1
48 1 53 SER H 1 56 GLN H . . 4.070 4.293 4.126 4.406 0.336 1 0 "[ . 1 . 2]" 1
49 1 54 ARG H 1 55 GLU H . . 3.110 3.287 3.117 3.586 0.476 9 0 "[ . 1 . 2]" 1
50 1 55 GLU H 1 56 GLN H . . 2.930 2.821 2.755 2.901 . 0 0 "[ . 1 . 2]" 1
51 1 56 GLN H 1 57 GLN H . . 2.900 2.513 2.364 2.747 . 0 0 "[ . 1 . 2]" 1
52 1 57 GLN H 1 58 ILE H . . 2.960 2.932 2.848 2.999 0.039 5 0 "[ . 1 . 2]" 1
53 1 58 ILE H 1 59 ALA H . . 3.050 3.060 3.014 3.109 0.059 18 0 "[ . 1 . 2]" 1
54 1 59 ALA H 1 60 VAL H . . 2.960 2.935 2.835 3.091 0.131 19 0 "[ . 1 . 2]" 1
55 1 60 VAL H 1 61 ALA H . . 2.650 2.621 2.563 2.682 0.032 17 0 "[ . 1 . 2]" 1
56 1 60 VAL H 1 62 ASN H . . 3.860 4.216 4.136 4.355 0.495 19 0 "[ . 1 . 2]" 1
57 1 60 VAL H 1 63 ARG H . . 4.970 4.951 4.836 5.059 0.089 9 0 "[ . 1 . 2]" 1
58 1 61 ALA H 1 62 ASN H . . 2.800 2.897 2.845 2.929 0.129 5 0 "[ . 1 . 2]" 1
59 1 61 ALA H 1 63 ARG H . . 4.200 4.398 4.217 4.522 0.322 10 0 "[ . 1 . 2]" 1
60 1 62 ASN H 1 63 ARG H . . 2.900 3.022 2.954 3.076 0.176 7 0 "[ . 1 . 2]" 1
61 1 62 ASN H 1 64 VAL H . . 4.170 4.310 4.216 4.438 0.268 19 0 "[ . 1 . 2]" 1
62 1 63 ARG H 1 64 VAL H . . 2.770 2.708 2.456 2.883 0.113 20 0 "[ . 1 . 2]" 1
63 1 64 VAL H 1 65 LEU H . . 3.110 3.032 2.985 3.090 . 0 0 "[ . 1 . 2]" 1
64 1 65 LEU H 1 66 ALA H . . 3.080 2.997 2.879 3.095 0.015 16 0 "[ . 1 . 2]" 1
65 1 66 ALA H 1 67 GLU H . . 3.080 2.624 2.556 2.709 . 0 0 "[ . 1 . 2]" 1
66 1 67 GLU H 1 68 GLN H . . 2.620 2.956 2.791 3.087 0.467 12 0 "[ . 1 . 2]" 1
67 1 67 GLU H 1 69 GLY H . . 3.480 3.954 3.731 4.191 0.711 17 7 "[* . * * - . +**2]" 1
68 1 68 GLN H 1 69 GLY H . . 2.520 2.420 2.301 2.582 0.062 16 0 "[ . 1 . 2]" 1
69 1 69 GLY H 1 70 LEU H . . 4.380 4.117 3.968 4.445 0.065 9 0 "[ . 1 . 2]" 1
70 1 70 LEU H 1 71 ASP H . . 3.080 2.851 2.677 3.044 . 0 0 "[ . 1 . 2]" 1
71 1 71 ASP H 1 72 ALA H . . 2.680 2.735 2.312 2.981 0.301 15 0 "[ . 1 . 2]" 1
72 1 71 ASP H 1 73 TRP H . . 5.500 4.600 3.957 5.022 . 0 0 "[ . 1 . 2]" 1
73 1 72 ALA H 1 73 TRP H . . 3.420 2.849 2.699 3.012 . 0 0 "[ . 1 . 2]" 1
74 1 77 GLY H 1 78 ALA H . . 2.930 3.212 2.551 3.568 0.638 17 3 "[- . * . + 2]" 1
75 1 80 SER H 1 81 GLY H . . 3.050 2.359 2.078 2.860 . 0 0 "[ . 1 . 2]" 1
76 1 81 GLY H 1 82 LEU H . . 2.930 2.985 2.665 3.366 0.436 5 0 "[ . 1 . 2]" 1
stop_
save_
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