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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644835 |
6izp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6izp
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 33
_Distance_constraint_stats_list.Viol_count 175
_Distance_constraint_stats_list.Viol_total 7231.599
_Distance_constraint_stats_list.Viol_max 11.422
_Distance_constraint_stats_list.Viol_rms 3.3711
_Distance_constraint_stats_list.Viol_average_all_restraints 2.1914
_Distance_constraint_stats_list.Viol_average_violations_only 4.1323
_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 3 A 0.000 0.000 . 0 "[ . 1]"
1 4 C 0.000 0.000 . 0 "[ . 1]"
1 5 U 0.000 0.000 . 0 "[ . 1]"
1 6 G 89.039 10.679 1 10 [+*****-***]
1 7 G 36.399 3.024 8 10 [-******+**]
1 8 A 197.126 10.679 1 10 [+*******-*]
1 9 A 90.049 9.804 10 10 [-********+]
1 13 G 19.600 2.430 9 10 [**-*****+*]
1 14 U 19.600 2.430 9 10 [**-*****+*]
1 15 U 72.152 9.280 3 10 [**+******-]
1 16 U 72.152 9.280 3 10 [**+******-]
1 21 U 0.000 0.000 . 0 "[ . 1]"
1 22 G 283.519 11.422 5 10 [****+**-**]
1 23 G 141.365 5.658 5 10 [****+****-]
1 24 A 307.326 11.422 5 10 [****+****-]
1 25 A 85.979 8.837 1 10 [+***-*****]
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 3 A H1' 1 4 C H6 2.800 2.300 4.300 3.951 3.878 4.026 . 0 0 "[ . 1]" 1
2 1 4 C H1' 1 4 C H6 2.860 2.360 4.360 3.444 3.366 3.517 . 0 0 "[ . 1]" 1
3 1 6 G H1' 1 8 A H8 2.820 2.320 4.320 13.224 11.074 14.999 10.679 1 10 [+*****-***] 1
4 1 7 G H1' 1 7 G H8 2.510 2.010 4.010 2.500 2.466 2.533 . 0 0 "[ . 1]" 1
5 1 7 G H2' 1 8 A H8 3.110 2.610 4.610 4.604 3.613 5.840 1.230 1 3 "[+- . * 1]" 1
6 1 7 G H1' 1 7 G H3' 2.730 2.230 4.230 3.917 3.891 3.960 . 0 0 "[ . 1]" 1
7 1 7 G H3' 1 7 G H8 2.540 2.040 4.040 5.329 5.252 5.507 1.467 3 10 [**+*****-*] 1
8 1 7 G H3' 1 8 A H8 2.760 2.260 4.260 5.714 4.495 7.284 3.024 8 8 "[***** *+-1]" 1
9 1 8 A H2 1 9 A H1' 2.830 2.330 4.330 13.335 12.170 14.134 9.804 10 10 [-********+] 1
10 1 13 G H1' 1 14 U H6 3.020 2.520 4.520 6.480 6.046 6.950 2.430 9 10 [**-*****+*] 1
11 1 15 U H6 1 16 U H5 2.640 2.140 4.140 11.355 7.668 13.420 9.280 3 10 [**+******-] 1
12 1 21 U H1' 1 21 U H2' 2.670 2.170 4.170 2.841 2.782 2.890 . 0 0 "[ . 1]" 1
13 1 5 U H1' 1 5 U H2' 2.670 2.170 4.170 2.810 2.796 2.821 . 0 0 "[ . 1]" 1
14 1 22 G H1' 1 24 A H8 2.770 2.270 4.270 12.387 11.554 12.980 8.710 5 10 [****+*-***] 1
15 1 22 G H8 1 24 A H8 2.730 2.670 4.230 14.971 14.111 15.652 11.422 5 10 [****+*-***] 1
16 1 23 G H1' 1 24 A H8 2.960 2.460 4.460 5.754 5.668 5.824 1.364 9 10 [*******-+*] 1
17 1 23 G H1' 1 23 G H2' 2.550 2.050 4.050 2.786 2.769 2.808 . 0 0 "[ . 1]" 1
18 1 23 G H2' 1 23 G H8 2.700 2.200 4.200 4.231 4.104 4.364 0.164 7 0 "[ . 1]" 1
19 1 23 G H2' 1 24 A H8 2.810 2.310 4.310 4.485 3.966 4.894 0.584 8 4 "[ ** + -]" 1
20 1 22 G H8 1 23 G H3' 2.750 2.250 4.250 9.606 9.309 9.908 5.658 5 10 [****+**-**] 1
21 1 23 G H1' 1 23 G H3' 2.730 2.230 4.230 3.885 3.842 3.908 . 0 0 "[ . 1]" 1
22 1 23 G H3' 1 24 A H8 2.530 2.030 4.030 5.709 4.978 6.291 2.261 6 10 [-****+****] 1
23 1 24 A H1' 1 24 A H8 2.950 2.450 4.450 3.833 3.826 3.838 . 0 0 "[ . 1]" 1
24 1 24 A H1' 1 25 A H8 2.910 2.410 4.410 4.639 4.558 4.712 0.302 1 0 "[ . 1]" 1
25 1 24 A H2 1 25 A H1' 2.570 2.070 4.070 12.439 12.096 12.907 8.837 1 10 [+***-*****] 1
26 1 6 G H1' 1 6 G H8 2.190 . 3.690 2.711 2.633 2.809 . 0 0 "[ . 1]" 1
27 1 7 G H1' 1 7 G H2' 2.470 . 3.970 2.786 2.764 2.831 . 0 0 "[ . 1]" 1
28 1 7 G H2' 1 7 G H8 2.260 . 3.760 4.307 3.823 4.444 0.684 5 8 "[-***+* **1]" 1
29 1 16 U H1' 1 16 U H6 2.320 . 3.820 2.385 2.236 3.639 . 0 0 "[ . 1]" 1
30 1 22 G H1' 1 22 G H8 2.340 . 3.840 2.794 2.766 2.829 . 0 0 "[ . 1]" 1
31 1 23 G H1' 1 23 G H8 2.220 . 3.720 2.494 2.470 2.514 . 0 0 "[ . 1]" 1
32 1 22 G H1' 1 23 G H2' 2.410 . 3.910 8.049 7.534 8.519 4.609 9 10 [*******-+*] 1
33 1 23 G H3' 1 23 G H8 2.500 . 4.000 5.306 5.220 5.348 1.348 10 10 [******-**+] 1
stop_
save_
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