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 |
|
|
642503 |
6ct1   |
30441 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ct1
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 99
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 217.326
_Distance_constraint_stats_list.Viol_max 1.124
_Distance_constraint_stats_list.Viol_rms 0.1027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.1906
_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 2 MET 0.570 0.272 6 0 "[ . 1]"
1 3 ALA 0.317 0.276 7 0 "[ . 1]"
1 4 ARG 1.096 0.362 9 0 "[ . 1]"
1 5 ASN 0.345 0.082 10 0 "[ . 1]"
1 6 LYS 0.301 0.114 1 0 "[ . 1]"
1 8 LYS 6.390 1.124 3 6 "[* +*. - **]"
1 9 ILE 5.323 1.124 3 5 "[* +*. * -1]"
1 10 LEU 0.060 0.031 1 0 "[ . 1]"
1 11 LYS 3.493 0.695 7 5 "[* - +* *]"
1 12 ARG 0.640 0.153 6 0 "[ . 1]"
1 13 ILE 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 ALA 0.000 0.000 . 0 "[ . 1]"
1 16 LYS 3.856 0.754 8 4 "[ ** + -]"
1 17 ILE 1.794 0.642 9 3 "[ - .* +1]"
1 18 PHE 0.161 0.161 3 0 "[ . 1]"
1 19 LYS 2.223 0.291 1 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 2 MET H 1 2 MET HA . . 2.930 2.887 2.805 2.929 . 0 0 "[ . 1]" 1
2 1 2 MET H 1 2 MET QB . . 3.250 2.588 2.378 3.255 0.005 6 0 "[ . 1]" 1
3 1 2 MET H 1 2 MET ME . . 4.720 4.382 2.573 4.992 0.272 6 0 "[ . 1]" 1
4 1 2 MET H 1 2 MET HG2 . . 3.810 3.192 2.218 3.820 0.010 7 0 "[ . 1]" 1
5 1 2 MET H 1 2 MET QG . . 3.250 2.555 2.200 2.964 . 0 0 "[ . 1]" 1
6 1 2 MET H 1 2 MET HG3 . . 3.810 3.073 2.452 3.816 0.006 1 0 "[ . 1]" 1
7 1 3 ALA H 1 3 ALA MB . . 2.670 2.431 2.238 2.946 0.276 7 0 "[ . 1]" 1
8 1 4 ARG H 1 4 ARG HB2 . . 4.010 2.672 2.193 3.797 . 0 0 "[ . 1]" 1
9 1 4 ARG H 1 4 ARG HB3 . . 4.010 3.558 2.812 4.013 0.003 10 0 "[ . 1]" 1
10 1 4 ARG H 1 4 ARG HD2 . . 4.890 4.026 1.903 4.831 . 0 0 "[ . 1]" 1
11 1 4 ARG H 1 4 ARG QD . . 4.190 3.445 1.895 4.277 0.087 2 0 "[ . 1]" 1
12 1 4 ARG H 1 4 ARG HD3 . . 4.890 4.108 2.954 4.856 . 0 0 "[ . 1]" 1
13 1 4 ARG H 1 4 ARG HG2 . . 4.240 3.212 2.352 4.131 . 0 0 "[ . 1]" 1
14 1 4 ARG H 1 4 ARG QG . . 3.360 2.642 2.113 3.722 0.362 9 0 "[ . 1]" 1
15 1 4 ARG H 1 4 ARG HG3 . . 4.240 3.340 2.137 4.316 0.076 10 0 "[ . 1]" 1
16 1 4 ARG HA 1 4 ARG HE . . 4.190 3.650 1.901 4.236 0.046 4 0 "[ . 1]" 1
17 1 4 ARG HA 1 5 ASN H . . 3.410 2.956 1.977 3.482 0.072 7 0 "[ . 1]" 1
18 1 4 ARG HB2 1 4 ARG HE . . 3.660 3.364 2.224 3.718 0.058 3 0 "[ . 1]" 1
19 1 4 ARG HB2 1 5 ASN H . . 4.300 3.178 1.841 4.382 0.082 10 0 "[ . 1]" 1
20 1 4 ARG HB3 1 4 ARG HE . . 3.660 2.456 1.993 3.671 0.011 9 0 "[ . 1]" 1
21 1 4 ARG HB3 1 5 ASN H . . 4.300 3.301 2.065 4.053 . 0 0 "[ . 1]" 1
22 1 4 ARG HE 1 4 ARG QG . . 3.620 2.501 2.352 2.903 . 0 0 "[ . 1]" 1
23 1 5 ASN H 1 5 ASN HB2 . . 3.220 2.840 2.522 3.097 . 0 0 "[ . 1]" 1
24 1 5 ASN H 1 5 ASN QB . . 2.790 2.387 2.274 2.596 . 0 0 "[ . 1]" 1
25 1 5 ASN H 1 5 ASN HB3 . . 3.220 2.574 2.457 2.788 . 0 0 "[ . 1]" 1
26 1 6 LYS H 1 6 LYS QB . . 3.310 2.476 2.313 2.766 . 0 0 "[ . 1]" 1
27 1 6 LYS H 1 6 LYS HD2 . . 4.670 4.061 3.361 4.673 0.003 3 0 "[ . 1]" 1
28 1 6 LYS H 1 6 LYS QD . . 4.030 3.504 2.421 3.821 . 0 0 "[ . 1]" 1
29 1 6 LYS H 1 6 LYS HD3 . . 4.670 4.140 2.442 4.784 0.114 1 0 "[ . 1]" 1
30 1 6 LYS H 1 6 LYS QE . . 5.340 4.268 2.198 5.021 . 0 0 "[ . 1]" 1
31 1 6 LYS H 1 6 LYS HG2 . . 4.560 3.127 1.928 4.081 . 0 0 "[ . 1]" 1
32 1 6 LYS H 1 6 LYS QG . . 4.010 2.326 1.909 3.569 . 0 0 "[ . 1]" 1
33 1 6 LYS H 1 6 LYS HG3 . . 4.560 2.801 2.052 3.941 . 0 0 "[ . 1]" 1
34 1 8 LYS H 1 8 LYS QB . . 3.660 2.436 2.216 2.588 . 0 0 "[ . 1]" 1
35 1 8 LYS H 1 8 LYS HD2 . . 5.500 4.537 3.904 5.015 . 0 0 "[ . 1]" 1
36 1 8 LYS H 1 8 LYS QD . . 4.700 3.922 3.333 4.488 . 0 0 "[ . 1]" 1
37 1 8 LYS H 1 8 LYS HD3 . . 5.500 4.429 3.434 5.061 . 0 0 "[ . 1]" 1
38 1 8 LYS H 1 8 LYS QE . . 5.340 4.969 4.038 6.101 0.761 9 3 "[ . - +*]" 1
39 1 8 LYS H 1 8 LYS HG2 . . 4.660 3.258 2.150 4.518 . 0 0 "[ . 1]" 1
40 1 8 LYS H 1 8 LYS QG . . 4.020 2.725 2.028 4.000 . 0 0 "[ . 1]" 1
41 1 8 LYS H 1 8 LYS HG3 . . 4.660 3.394 2.049 4.518 . 0 0 "[ . 1]" 1
42 1 8 LYS QB 1 9 ILE H . . 4.110 2.673 2.147 3.514 . 0 0 "[ . 1]" 1
43 1 8 LYS QE 1 9 ILE H . . 5.340 5.590 4.161 6.464 1.124 3 5 "[* +-. * *1]" 1
44 1 9 ILE H 1 9 ILE HB . . 3.720 2.834 2.507 3.707 . 0 0 "[ . 1]" 1
45 1 9 ILE H 1 9 ILE MD . . 4.060 3.763 3.133 4.578 0.518 9 1 "[ . +1]" 1
46 1 9 ILE H 1 9 ILE QG . . 4.110 2.719 1.927 4.133 0.023 6 0 "[ . 1]" 1
47 1 9 ILE H 1 9 ILE MG . . 4.020 2.982 2.055 3.787 . 0 0 "[ . 1]" 1
48 1 9 ILE QG 1 10 LEU H . . 5.340 3.579 2.273 3.967 . 0 0 "[ . 1]" 1
49 1 10 LEU H 1 10 LEU QB . . 3.430 2.297 2.163 2.479 . 0 0 "[ . 1]" 1
50 1 10 LEU H 1 10 LEU QD . . 4.660 3.354 2.115 3.750 . 0 0 "[ . 1]" 1
51 1 10 LEU H 1 10 LEU HG . . 4.470 3.782 2.263 4.501 0.031 1 0 "[ . 1]" 1
52 1 11 LYS H 1 11 LYS HD2 . . 5.500 4.596 3.510 4.999 . 0 0 "[ . 1]" 1
53 1 11 LYS H 1 11 LYS HD3 . . 5.500 4.654 3.873 5.094 . 0 0 "[ . 1]" 1
54 1 11 LYS H 1 11 LYS QE . . 5.340 5.422 4.420 6.035 0.695 7 5 "[* - +* *]" 1
55 1 11 LYS H 1 11 LYS QG . . 4.380 3.360 2.306 4.088 . 0 0 "[ . 1]" 1
56 1 11 LYS QB 1 12 ARG H . . 4.390 2.664 2.417 3.057 . 0 0 "[ . 1]" 1
57 1 12 ARG H 1 12 ARG QB . . 3.450 2.292 1.968 2.637 . 0 0 "[ . 1]" 1
58 1 12 ARG H 1 12 ARG HD2 . . 4.940 4.346 2.772 5.024 0.084 3 0 "[ . 1]" 1
59 1 12 ARG H 1 12 ARG HD3 . . 4.940 4.032 3.380 4.863 . 0 0 "[ . 1]" 1
60 1 12 ARG H 1 12 ARG QG . . 3.760 2.998 2.260 3.913 0.153 6 0 "[ . 1]" 1
61 1 12 ARG HA 1 12 ARG HE . . 4.260 3.665 1.956 4.312 0.052 7 0 "[ . 1]" 1
62 1 12 ARG QB 1 12 ARG HE . . 3.280 2.301 1.876 3.268 . 0 0 "[ . 1]" 1
63 1 12 ARG QB 1 13 ILE H . . 4.150 2.443 2.230 2.634 . 0 0 "[ . 1]" 1
64 1 12 ARG HB2 1 12 ARG HE . . 3.740 3.069 2.184 3.742 0.002 10 0 "[ . 1]" 1
65 1 12 ARG HB3 1 12 ARG HE . . 3.740 2.793 1.905 3.806 0.066 4 0 "[ . 1]" 1
66 1 13 ILE H 1 13 ILE MD . . 5.060 3.873 3.256 4.518 . 0 0 "[ . 1]" 1
67 1 13 ILE H 1 13 ILE HG12 . . 5.500 3.525 2.178 4.765 . 0 0 "[ . 1]" 1
68 1 13 ILE H 1 13 ILE HG13 . . 5.500 3.446 1.987 4.556 . 0 0 "[ . 1]" 1
69 1 13 ILE H 1 13 ILE MG . . 4.150 2.805 2.020 3.806 . 0 0 "[ . 1]" 1
70 1 13 ILE MD 1 14 LEU H . . 5.500 4.491 3.992 4.832 . 0 0 "[ . 1]" 1
71 1 14 LEU H 1 14 LEU HG . . 4.610 3.997 2.427 4.466 . 0 0 "[ . 1]" 1
72 1 15 ALA H 1 15 ALA MB . . 3.100 2.253 2.235 2.276 . 0 0 "[ . 1]" 1
73 1 16 LYS H 1 16 LYS HB2 . . 3.940 2.522 2.353 2.750 . 0 0 "[ . 1]" 1
74 1 16 LYS H 1 16 LYS HB3 . . 3.940 3.051 2.381 3.640 . 0 0 "[ . 1]" 1
75 1 16 LYS H 1 16 LYS QD . . 4.090 4.212 3.165 4.844 0.754 8 4 "[ ** + -]" 1
76 1 16 LYS H 1 16 LYS HE2 . . 5.500 4.679 3.958 5.519 0.019 9 0 "[ . 1]" 1
77 1 16 LYS H 1 16 LYS QE . . 4.650 4.179 3.588 4.647 . 0 0 "[ . 1]" 1
78 1 16 LYS H 1 16 LYS HE3 . . 5.500 5.050 4.074 5.591 0.091 10 0 "[ . 1]" 1
79 1 16 LYS H 1 16 LYS HG2 . . 4.690 3.748 2.141 4.646 . 0 0 "[ . 1]" 1
80 1 16 LYS H 1 16 LYS QG . . 3.890 3.151 2.127 4.066 0.176 7 0 "[ . 1]" 1
81 1 16 LYS H 1 16 LYS HG3 . . 4.690 3.706 2.293 4.582 . 0 0 "[ . 1]" 1
82 1 17 ILE H 1 17 ILE HB . . 3.880 2.879 2.475 3.737 . 0 0 "[ . 1]" 1
83 1 17 ILE H 1 17 ILE MD . . 4.960 3.897 3.602 4.608 . 0 0 "[ . 1]" 1
84 1 17 ILE H 1 17 ILE QG . . 3.490 2.723 1.887 4.132 0.642 9 3 "[ - .* +1]" 1
85 1 17 ILE H 1 17 ILE MG . . 3.790 3.036 1.992 3.812 0.022 3 0 "[ . 1]" 1
86 1 18 PHE H 1 18 PHE HB2 . . 3.340 2.810 2.331 3.013 . 0 0 "[ . 1]" 1
87 1 18 PHE H 1 18 PHE QB . . 2.860 2.339 2.168 2.480 . 0 0 "[ . 1]" 1
88 1 18 PHE H 1 18 PHE HB3 . . 3.340 2.595 2.273 3.501 0.161 3 0 "[ . 1]" 1
89 1 19 LYS H 1 19 LYS HA . . 2.880 2.860 2.783 2.894 0.014 9 0 "[ . 1]" 1
90 1 19 LYS H 1 19 LYS QB . . 2.950 2.813 2.273 3.215 0.265 2 0 "[ . 1]" 1
91 1 19 LYS H 1 19 LYS HD2 . . 4.060 3.088 1.660 4.092 0.032 7 0 "[ . 1]" 1
92 1 19 LYS H 1 19 LYS QD . . 3.480 2.201 1.656 3.194 . 0 0 "[ . 1]" 1
93 1 19 LYS H 1 19 LYS HD3 . . 4.060 2.780 1.688 4.200 0.140 6 0 "[ . 1]" 1
94 1 19 LYS H 1 19 LYS HE2 . . 5.270 4.027 2.295 5.349 0.079 6 0 "[ . 1]" 1
95 1 19 LYS H 1 19 LYS QE . . 4.550 3.515 2.278 4.659 0.109 6 0 "[ . 1]" 1
96 1 19 LYS H 1 19 LYS HE3 . . 5.270 4.230 3.120 5.126 . 0 0 "[ . 1]" 1
97 1 19 LYS H 1 19 LYS HG2 . . 3.860 3.227 2.061 3.937 0.077 1 0 "[ . 1]" 1
98 1 19 LYS H 1 19 LYS QG . . 3.140 2.654 1.955 3.431 0.291 1 0 "[ . 1]" 1
99 1 19 LYS H 1 19 LYS HG3 . . 3.860 3.349 1.968 3.952 0.092 4 0 "[ . 1]" 1
stop_
save_
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