NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575059 |
2m61   |
19102 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m61
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 62
_Distance_constraint_stats_list.Viol_count 1818
_Distance_constraint_stats_list.Viol_total 50218.527
_Distance_constraint_stats_list.Viol_max 3.192
_Distance_constraint_stats_list.Viol_rms 0.8051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9000
_Distance_constraint_stats_list.Viol_average_violations_only 0.9208
_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 1 CYS 200.947 2.144 15 30 [**-***********+***************]
1 2 CYS 277.173 2.694 22 30 [**-******************+********]
1 3 ARG 324.930 2.972 23 30 [****************-*****+*******]
1 4 LEU 241.414 2.694 22 30 [*******-*************+********]
1 5 ALA 106.856 1.353 5 30 [***-+*************************]
1 6 CYS 402.115 3.192 19 30 [*****-************+***********]
1 7 GLY 131.426 2.941 25 30 [************************+*****]
1 8 LEU 186.877 1.898 6 30 [***-*+************************]
1 9 GLY 138.423 1.898 6 30 [*****+*************-**********]
1 10 CYS 184.198 2.410 18 30 [*********-*******+************]
1 11 HIS 101.320 2.941 25 30 [****-*******************+*****]
1 12 HYP 74.297 1.458 14 30 [-************+****************]
1 13 CYS 317.516 3.192 19 30 [-*****************+***********]
1 14 CYS 295.340 2.144 15 30 [********-*****+***************]
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 1 CYS HA 1 1 CYS QB . . 2.000 2.182 2.182 2.183 0.183 29 0 "[ . 1 . 2 . 3]" 1
2 1 1 CYS HA 1 2 CYS H . . 2.000 2.280 2.280 2.281 0.281 6 0 "[ . 1 . 2 . 3]" 1
3 1 1 CYS QB 1 2 CYS H . . 2.000 2.737 2.736 2.737 0.737 26 30 [**-**********************+****] 1
4 1 1 CYS QB 1 14 CYS H . . 2.000 3.348 3.346 3.349 1.349 9 30 [********+**************-******] 1
5 1 1 CYS QB 1 14 CYS HA . . 2.000 4.144 4.143 4.144 2.144 15 30 [***-**********+***************] 1
6 1 1 CYS CB 1 14 CYS CB . . 2.000 4.007 4.006 4.008 2.008 12 30 [***********+**-***************] 1
7 1 2 CYS H 1 2 CYS QB . . 2.000 2.751 2.750 2.752 0.752 10 30 [*********+********-***********] 1
8 1 2 CYS HA 1 2 CYS QB . . 2.000 2.260 2.259 2.261 0.261 12 0 "[ . 1 . 2 . 3]" 1
9 1 2 CYS HA 1 3 ARG H . . 2.000 2.272 2.271 2.273 0.273 9 0 "[ . 1 . 2 . 3]" 1
10 1 2 CYS QB 1 3 ARG H . . 2.000 2.762 2.761 2.763 0.763 26 30 [***************-*********+****] 1
11 1 2 CYS H 1 13 CYS HA . . 2.000 3.530 3.529 3.531 1.531 30 30 [**************-**************+] 1
12 1 2 CYS CB 1 10 CYS CB . . 2.000 3.954 3.953 3.955 1.955 28 30 [****************-**********+**] 1
13 1 3 ARG HA 1 3 ARG QG . . 2.000 2.277 2.114 3.092 1.092 1 2 "[+ . 1 . -2 . 3]" 1
14 1 3 ARG HA 1 3 ARG QD . . 2.000 3.156 2.112 3.827 1.827 7 29 "[ -****+***********************]" 1
15 1 3 ARG HA 1 3 ARG HE . . 2.000 4.614 2.642 4.972 2.972 23 30 [**************-*******+*******] 1
16 1 3 ARG QD 1 3 ARG QG . . 2.000 2.041 2.001 2.090 0.090 24 0 "[ . 1 . 2 . 3]" 1
17 1 3 ARG HE 1 3 ARG QG . . 2.000 2.637 2.177 3.270 1.270 2 15 "[*+ *.* *-* * . ** * * .* **]" 1
18 1 3 ARG H 1 4 LEU H . . 2.000 2.565 2.564 2.566 0.566 28 30 [****************-**********+**] 1
19 1 3 ARG HA 1 4 LEU H . . 2.000 3.571 3.570 3.572 1.572 14 30 [********-****+****************] 1
20 1 3 ARG QB 1 4 LEU H . . 2.000 2.213 2.049 2.289 0.289 14 0 "[ . 1 . 2 . 3]" 1
21 1 3 ARG HA 1 14 CYS H . . 2.000 3.064 3.062 3.065 1.065 18 30 [*****************+********-***] 1
22 1 3 ARG HA 1 14 CYS QB . . 2.000 3.659 3.658 3.660 1.660 9 30 [********+*****************-***] 1
23 1 4 LEU H 1 4 LEU QB . . 2.000 2.288 2.188 2.576 0.576 19 6 "[ . 1 . +* * . -* *]" 1
24 1 4 LEU H 1 4 LEU QD . . 2.000 2.655 2.388 3.067 1.067 21 23 "[* *. *- ** *******+*********]" 1
25 1 4 LEU HA 1 4 LEU QB . . 2.000 2.430 2.288 2.481 0.481 10 0 "[ . 1 . 2 . 3]" 1
26 1 4 LEU HA 1 4 LEU QD . . 2.000 2.058 2.003 2.233 0.233 26 0 "[ . 1 . 2 . 3]" 1
27 1 4 LEU QB 1 4 LEU QD . . 2.000 1.993 1.965 2.020 0.020 4 0 "[ . 1 . 2 . 3]" 1
28 1 4 LEU HA 1 6 CYS H . . 2.000 3.567 3.566 3.568 1.568 28 30 [***********-***************+**] 1
29 1 5 ALA H 1 5 ALA MB . . 2.000 2.071 2.070 2.072 0.072 5 0 "[ . 1 . 2 . 3]" 1
30 1 5 ALA H 1 6 CYS H . . 2.000 2.582 2.581 2.583 0.583 23 30 [*****-****************+*******] 1
31 1 5 ALA HA 1 6 CYS H . . 2.000 3.249 3.248 3.250 1.250 16 30 [***************+*************-] 1
32 1 5 ALA MB 1 6 CYS H . . 2.000 3.353 3.352 3.353 1.353 5 30 [****+****************-********] 1
33 1 5 ALA MB 1 8 LEU QD . . 2.000 2.307 2.044 2.571 0.571 6 5 "[ -.+* * . 2 . *3]" 1
34 1 6 CYS H 1 6 CYS QB . . 2.000 2.160 2.159 2.161 0.161 13 0 "[ . 1 . 2 . 3]" 1
35 1 6 CYS HA 1 6 CYS QB . . 2.000 2.164 2.164 2.165 0.165 26 0 "[ . 1 . 2 . 3]" 1
36 1 6 CYS HA 1 7 GLY H . . 2.000 3.442 3.441 3.443 1.443 2 30 [*+**********************-*****] 1
37 1 6 CYS HA 1 10 CYS QB . . 2.000 1.974 1.973 1.975 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 6 CYS HA 1 10 CYS HA . . 2.000 4.410 4.409 4.410 2.410 18 30 [****************-+************] 1
39 1 6 CYS CA 1 13 CYS CA . . 2.000 5.191 5.190 5.192 3.192 19 30 [*********-********+***********] 1
40 1 6 CYS CB 1 13 CYS CB . . 2.000 3.286 3.285 3.288 1.288 5 30 [****+****-********************] 1
41 1 8 LEU H 1 8 LEU QB . . 2.000 2.290 2.232 2.524 0.524 18 1 "[ . 1 . + 2 . 3]" 1
42 1 8 LEU H 1 8 LEU HG . . 2.000 3.242 2.330 3.845 1.845 29 28 "[**-********* **** **********+*]" 1
43 1 8 LEU HA 1 8 LEU QB . . 2.000 2.422 2.310 2.451 0.451 16 0 "[ . 1 . 2 . 3]" 1
44 1 8 LEU H 1 9 GLY H . . 2.000 3.504 3.503 3.505 1.505 6 30 [*****+***************-********] 1
45 1 8 LEU HA 1 9 GLY H . . 2.000 2.568 2.567 2.569 0.569 5 30 [****+**************-**********] 1
46 1 8 LEU QB 1 9 GLY H . . 2.000 3.896 3.893 3.898 1.898 6 30 [*****+***********-************] 1
47 1 9 GLY H 1 10 CYS H . . 2.000 2.646 2.645 2.647 0.647 4 30 [-**+**************************] 1
48 1 10 CYS H 1 10 CYS QB . . 2.000 2.533 2.533 2.534 0.534 17 30 [*********-******+*************] 1
49 1 10 CYS HA 1 10 CYS QB . . 2.000 2.319 2.318 2.319 0.319 3 0 "[ . 1 . 2 . 3]" 1
50 1 10 CYS HA 1 11 HIS H . . 2.000 2.278 2.277 2.279 0.279 11 0 "[ . 1 . 2 . 3]" 1
51 1 11 HIS HA 1 11 HIS QB . . 2.000 2.160 2.159 2.161 0.161 4 0 "[ . 1 . 2 . 3]" 1
52 1 12 HYP HB2 1 13 CYS H . . 2.000 2.622 2.621 2.622 0.622 24 30 [-**********************+******] 1
53 1 12 HYP HB3 1 13 CYS H . . 2.000 3.458 3.457 3.458 1.458 14 30 [***********-*+****************] 1
54 1 12 HYP HA 1 13 CYS H . . 2.000 2.397 2.396 2.398 0.398 4 0 "[ . 1 . 2 . 3]" 1
55 1 13 CYS H 1 13 CYS QB . . 2.000 2.721 2.720 2.721 0.721 21 30 [***************-****+*********] 1
56 1 13 CYS HA 1 13 CYS QB . . 2.000 2.244 2.243 2.245 0.245 5 0 "[ . 1 . 2 . 3]" 1
57 1 13 CYS HA 1 14 CYS H . . 2.000 2.348 2.347 2.348 0.348 6 0 "[ . 1 . 2 . 3]" 1
58 1 13 CYS QB 1 14 CYS H . . 2.000 2.788 2.787 2.789 0.789 20 30 [********-**********+**********] 1
59 1 14 CYS H 1 14 CYS QB . . 2.000 2.103 2.102 2.104 0.104 9 0 "[ . 1 . 2 . 3]" 1
60 1 14 CYS HA 1 14 CYS QB . . 2.000 2.384 2.384 2.385 0.385 27 0 "[ . 1 . 2 . 3]" 1
61 1 7 GLY QA 1 11 HIS HE1 . . 2.000 4.939 4.938 4.941 2.941 25 30 [****-*******************+*****] 1
62 1 2 CYS HA 1 4 LEU H . . 2.000 4.693 4.692 4.694 2.694 22 30 [*******-*************+********] 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 180
_Distance_constraint_stats_list.Viol_total 147.587
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0182
_Distance_constraint_stats_list.Viol_average_violations_only 0.0273
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 1 CYS 0.359 0.013 14 0 "[ . 1 . 2 . 3]"
1 2 CYS 1.847 0.028 28 0 "[ . 1 . 2 . 3]"
1 6 CYS 2.713 0.074 15 0 "[ . 1 . 2 . 3]"
1 10 CYS 1.847 0.028 28 0 "[ . 1 . 2 . 3]"
1 13 CYS 2.713 0.074 15 0 "[ . 1 . 2 . 3]"
1 14 CYS 0.359 0.013 14 0 "[ . 1 . 2 . 3]"
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 CYS SG 1 10 CYS SG . . 2.050 2.071 2.070 2.072 0.022 29 0 "[ . 1 . 2 . 3]" 2
2 1 2 CYS SG 1 10 CYS CB . . 3.050 3.064 3.063 3.065 0.015 28 0 "[ . 1 . 2 . 3]" 2
3 1 2 CYS CB 1 10 CYS SG . . 3.050 3.077 3.076 3.078 0.028 28 0 "[ . 1 . 2 . 3]" 2
4 1 6 CYS SG 1 13 CYS SG . . 2.050 2.123 2.122 2.124 0.074 15 0 "[ . 1 . 2 . 3]" 2
5 1 6 CYS SG 1 13 CYS CB . . 3.050 3.068 3.067 3.069 0.019 5 0 "[ . 1 . 2 . 3]" 2
6 1 6 CYS CB 1 13 CYS SG . . 3.050 3.011 3.010 3.012 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 1 CYS SG 1 14 CYS SG . . 2.050 2.062 2.061 2.063 0.013 14 0 "[ . 1 . 2 . 3]" 2
8 1 1 CYS SG 1 14 CYS CB . . 3.050 3.046 3.045 3.047 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 1 CYS CB 1 14 CYS SG . . 3.050 3.006 3.005 3.007 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 9:21:13 PM GMT (wattos1)