NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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393944 |
1qyt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qyt
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 54
_Distance_constraint_stats_list.Viol_count 236
_Distance_constraint_stats_list.Viol_total 581.609
_Distance_constraint_stats_list.Viol_max 0.620
_Distance_constraint_stats_list.Viol_rms 0.0825
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0244
_Distance_constraint_stats_list.Viol_average_violations_only 0.1174
_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 SER 0.737 0.129 8 0 "[ . 1 . 2 ]"
1 3 ASN 3.591 0.255 8 0 "[ . 1 . 2 ]"
1 4 LYS 12.336 0.620 21 13 "[ . *****-******+]"
1 5 GLY 10.945 0.620 21 13 "[ . *****-******+]"
1 6 ALA 1.202 0.177 8 0 "[ . 1 . 2 ]"
1 7 ILE 8.027 0.222 6 0 "[ . 1 . 2 ]"
1 8 ILE 2.314 0.140 12 0 "[ . 1 . 2 ]"
1 9 GLY 0.144 0.033 6 0 "[ . 1 . 2 ]"
1 10 LEU 0.518 0.062 4 0 "[ . 1 . 2 ]"
1 11 MET 3.268 0.226 4 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 2 SER H 1 2 SER HB3 . . 3.240 3.230 2.783 3.369 0.129 8 0 "[ . 1 . 2 ]" 1
2 1 2 SER HA 1 4 LYS H . . 4.820 4.681 4.101 4.884 0.064 4 0 "[ . 1 . 2 ]" 1
3 1 2 SER HB3 1 4 LYS H . . 3.950 3.594 2.149 3.827 . 0 0 "[ . 1 . 2 ]" 1
4 1 3 ASN H 1 3 ASN HD21 . . 5.190 2.575 1.861 4.387 . 0 0 "[ . 1 . 2 ]" 1
5 1 3 ASN H 1 3 ASN HD22 . . 5.190 3.531 2.665 5.445 0.255 8 0 "[ . 1 . 2 ]" 1
6 1 3 ASN H 1 4 LYS H . . 3.390 2.148 1.857 3.417 0.027 8 0 "[ . 1 . 2 ]" 1
7 1 3 ASN H 1 6 ALA H . . 4.820 4.804 4.453 4.997 0.177 8 0 "[ . 1 . 2 ]" 1
8 1 3 ASN HA 1 3 ASN HD21 . . 4.690 3.534 1.899 4.361 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 ASN HA 1 3 ASN HD22 . . 4.690 4.573 3.160 4.934 0.244 18 0 "[ . 1 . 2 ]" 1
10 1 3 ASN HA 1 4 LYS H . . 3.450 3.316 2.753 3.639 0.189 1 0 "[ . 1 . 2 ]" 1
11 1 3 ASN HA 1 6 ALA MB . . 5.320 2.918 2.036 4.353 . 0 0 "[ . 1 . 2 ]" 1
12 1 3 ASN HD21 1 4 LYS H . . 5.500 3.531 1.887 4.614 . 0 0 "[ . 1 . 2 ]" 1
13 1 3 ASN HD22 1 4 LYS H . . 5.500 4.696 2.969 5.602 0.102 8 0 "[ . 1 . 2 ]" 1
14 1 4 LYS H 1 4 LYS HB3 . . 3.360 3.190 2.865 3.544 0.184 4 0 "[ . 1 . 2 ]" 1
15 1 4 LYS H 1 5 GLY H . . 4.170 3.230 2.179 4.637 0.467 1 0 "[ . 1 . 2 ]" 1
16 1 4 LYS HA 1 5 GLY H . . 2.800 2.949 2.181 3.420 0.620 21 13 "[ . *****-******+]" 1
17 1 4 LYS HB3 1 5 GLY H . . 4.110 3.831 3.111 4.134 0.024 7 0 "[ . 1 . 2 ]" 1
18 1 5 GLY H 1 6 ALA H . . 3.330 2.339 1.904 3.290 . 0 0 "[ . 1 . 2 ]" 1
19 1 6 ALA H 1 8 ILE H . . 4.170 3.600 2.620 4.208 0.038 6 0 "[ . 1 . 2 ]" 1
20 1 6 ALA HA 1 8 ILE H . . 3.890 3.355 2.819 3.715 . 0 0 "[ . 1 . 2 ]" 1
21 1 6 ALA HA 1 10 LEU H . . 4.110 4.113 4.059 4.134 0.024 4 0 "[ . 1 . 2 ]" 1
22 1 7 ILE H 1 7 ILE HA . . 2.740 2.841 2.811 2.872 0.132 18 0 "[ . 1 . 2 ]" 1
23 1 7 ILE H 1 7 ILE HB . . 2.930 2.184 2.029 2.798 . 0 0 "[ . 1 . 2 ]" 1
24 1 7 ILE H 1 7 ILE HG13 . . 3.700 3.209 1.943 3.727 0.027 5 0 "[ . 1 . 2 ]" 1
25 1 7 ILE H 1 8 ILE H . . 3.300 2.578 2.555 2.616 . 0 0 "[ . 1 . 2 ]" 1
26 1 7 ILE HA 1 7 ILE HB . . 2.770 2.961 2.923 2.992 0.222 6 0 "[ . 1 . 2 ]" 1
27 1 7 ILE HA 1 8 ILE H . . 3.270 3.353 3.283 3.410 0.140 12 0 "[ . 1 . 2 ]" 1
28 1 7 ILE HA 1 11 MET HG3 . . 5.500 4.025 3.822 5.264 . 0 0 "[ . 1 . 2 ]" 1
29 1 8 ILE H 1 8 ILE HB . . 3.360 2.867 2.621 3.408 0.048 13 0 "[ . 1 . 2 ]" 1
30 1 8 ILE H 1 8 ILE HG13 . . 4.450 3.570 2.632 4.455 0.005 1 0 "[ . 1 . 2 ]" 1
31 1 8 ILE HA 1 10 LEU H . . 3.580 3.595 3.559 3.642 0.062 4 0 "[ . 1 . 2 ]" 1
32 1 8 ILE HA 1 11 MET H . . 4.110 3.999 3.794 4.097 . 0 0 "[ . 1 . 2 ]" 1
33 1 9 GLY H 1 11 MET H . . 3.830 3.834 3.800 3.863 0.033 6 0 "[ . 1 . 2 ]" 1
34 1 9 GLY QA 1 11 MET H . . 5.070 4.608 4.558 4.671 . 0 0 "[ . 1 . 2 ]" 1
35 1 10 LEU H 1 10 LEU HB3 . . 3.580 2.272 2.170 3.610 0.030 4 0 "[ . 1 . 2 ]" 1
36 1 10 LEU H 1 10 LEU MD1 . . 5.040 3.542 1.824 4.262 . 0 0 "[ . 1 . 2 ]" 1
37 1 10 LEU H 1 10 LEU QD . . 4.430 3.306 1.821 3.541 . 0 0 "[ . 1 . 2 ]" 1
38 1 10 LEU H 1 10 LEU MD2 . . 5.040 4.067 3.784 4.120 . 0 0 "[ . 1 . 2 ]" 1
39 1 10 LEU H 1 11 MET H . . 3.580 2.544 2.063 2.776 . 0 0 "[ . 1 . 2 ]" 1
40 1 10 LEU HA 1 10 LEU MD1 . . 4.260 3.602 3.170 3.757 . 0 0 "[ . 1 . 2 ]" 1
41 1 10 LEU HA 1 10 LEU QD . . 3.850 2.116 1.941 3.177 . 0 0 "[ . 1 . 2 ]" 1
42 1 10 LEU HA 1 10 LEU MD2 . . 4.260 2.177 1.947 3.747 . 0 0 "[ . 1 . 2 ]" 1
43 1 10 LEU HB3 1 10 LEU MD1 . . 3.640 2.169 2.022 3.204 . 0 0 "[ . 1 . 2 ]" 1
44 1 10 LEU HB3 1 10 LEU MD2 . . 3.640 3.086 2.133 3.195 . 0 0 "[ . 1 . 2 ]" 1
45 1 10 LEU HB3 1 11 MET H . . 3.890 2.604 2.489 3.563 . 0 0 "[ . 1 . 2 ]" 1
46 1 10 LEU HB3 1 11 MET HG3 . . 5.470 3.858 3.310 4.297 . 0 0 "[ . 1 . 2 ]" 1
47 1 10 LEU QD 1 11 MET H . . 4.910 2.234 2.037 3.246 . 0 0 "[ . 1 . 2 ]" 1
48 1 10 LEU MD1 1 11 MET H . . 5.320 2.357 2.047 4.363 . 0 0 "[ . 1 . 2 ]" 1
49 1 10 LEU MD1 1 11 MET HG3 . . 5.600 2.474 2.051 4.652 . 0 0 "[ . 1 . 2 ]" 1
50 1 10 LEU MD2 1 11 MET H . . 5.320 3.637 2.354 4.456 . 0 0 "[ . 1 . 2 ]" 1
51 1 10 LEU MD2 1 11 MET HG3 . . 5.600 4.470 2.354 4.655 . 0 0 "[ . 1 . 2 ]" 1
52 1 11 MET H 1 11 MET HB3 . . 3.330 3.468 3.252 3.556 0.226 4 0 "[ . 1 . 2 ]" 1
53 1 11 MET H 1 11 MET HG3 . . 4.720 2.497 1.883 2.812 . 0 0 "[ . 1 . 2 ]" 1
54 1 11 MET HA 1 11 MET HG3 . . 4.110 3.503 3.446 3.651 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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