NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566845 |
2m4j   |
19009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m4j
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 42
_Distance_constraint_stats_list.Viol_count 149
_Distance_constraint_stats_list.Viol_total 284.794
_Distance_constraint_stats_list.Viol_max 0.282
_Distance_constraint_stats_list.Viol_rms 0.0449
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0170
_Distance_constraint_stats_list.Viol_average_violations_only 0.0956
_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
2 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 HIS 4.694 0.258 15 0 "[ . 1 . 2]"
2 15 GLN 4.694 0.258 15 0 "[ . 1 . 2]"
2 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 ALA 0.199 0.075 12 0 "[ . 1 . 2]"
2 22 GLU 0.199 0.075 12 0 "[ . 1 . 2]"
2 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 36 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
3 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 14 HIS 4.690 0.261 15 0 "[ . 1 . 2]"
3 15 GLN 4.690 0.261 15 0 "[ . 1 . 2]"
3 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
3 21 ALA 0.190 0.076 12 0 "[ . 1 . 2]"
3 22 GLU 0.190 0.076 12 0 "[ . 1 . 2]"
3 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
3 36 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
3 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
3 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
4 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
4 14 HIS 4.390 0.282 17 0 "[ . 1 . 2]"
4 15 GLN 4.390 0.282 17 0 "[ . 1 . 2]"
4 19 PHE 0.003 0.003 6 0 "[ . 1 . 2]"
4 21 ALA 0.073 0.053 12 0 "[ . 1 . 2]"
4 22 GLU 0.073 0.053 12 0 "[ . 1 . 2]"
4 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
4 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
4 34 LEU 0.003 0.003 6 0 "[ . 1 . 2]"
4 36 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
4 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
4 39 VAL 0.000 0.000 . 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 2 23 ASP CG 2 28 LYS NZ 3.500 3.300 3.700 3.489 3.414 3.634 . 0 0 "[ . 1 . 2]" 1
2 2 21 ALA C 2 22 GLU C 3.150 2.900 3.400 3.206 2.938 3.475 0.075 12 0 "[ . 1 . 2]" 1
3 2 36 VAL C 2 37 GLY C 2.950 2.800 3.100 2.970 2.943 2.994 . 0 0 "[ . 1 . 2]" 1
4 2 14 HIS C 2 15 GLN C 3.050 2.900 3.200 3.338 3.224 3.458 0.258 15 0 "[ . 1 . 2]" 1
5 2 14 HIS N 2 15 GLN N 3.500 3.400 3.600 3.303 3.280 3.320 0.120 13 0 "[ . 1 . 2]" 1
6 2 21 ALA N 2 22 GLU N 3.200 3.100 3.300 3.161 3.079 3.214 0.021 17 0 "[ . 1 . 2]" 1
7 2 36 VAL N 2 37 GLY N 3.500 3.400 3.600 3.563 3.504 3.597 . 0 0 "[ . 1 . 2]" 1
8 2 13 HIS CD2 2 39 VAL CG1 5.500 3.000 8.000 6.656 5.071 7.750 . 0 0 "[ . 1 . 2]" 1
9 2 13 HIS CD2 2 39 VAL CG2 5.500 3.000 8.000 7.401 5.436 7.766 . 0 0 "[ . 1 . 2]" 1
10 2 13 HIS CE1 2 39 VAL CG1 5.500 3.000 8.000 5.482 4.211 7.702 . 0 0 "[ . 1 . 2]" 1
11 2 13 HIS CE1 2 39 VAL CG2 5.500 3.000 8.000 6.660 4.168 7.238 . 0 0 "[ . 1 . 2]" 1
12 2 19 PHE CZ 2 34 LEU CG 5.500 4.000 7.000 5.931 4.961 6.813 . 0 0 "[ . 1 . 2]" 1
13 2 19 PHE CZ 2 34 LEU CD1 5.500 4.000 7.000 5.472 4.379 6.690 . 0 0 "[ . 1 . 2]" 1
14 2 19 PHE CZ 2 34 LEU CD2 5.500 4.000 7.000 5.309 4.000 6.733 . 0 0 "[ . 1 . 2]" 1
15 3 23 ASP CG 3 28 LYS NZ 3.500 3.300 3.700 3.488 3.416 3.634 . 0 0 "[ . 1 . 2]" 1
16 3 21 ALA C 3 22 GLU C 3.150 2.900 3.400 3.206 2.939 3.476 0.076 12 0 "[ . 1 . 2]" 1
17 3 36 VAL C 3 37 GLY C 2.950 2.800 3.100 2.970 2.944 2.993 . 0 0 "[ . 1 . 2]" 1
18 3 14 HIS C 3 15 GLN C 3.050 2.900 3.200 3.340 3.230 3.461 0.261 15 0 "[ . 1 . 2]" 1
19 3 14 HIS N 3 15 GLN N 3.500 3.400 3.600 3.305 3.282 3.323 0.118 13 0 "[ . 1 . 2]" 1
20 3 21 ALA N 3 22 GLU N 3.200 3.100 3.300 3.162 3.079 3.214 0.021 17 0 "[ . 1 . 2]" 1
21 3 36 VAL N 3 37 GLY N 3.500 3.400 3.600 3.564 3.506 3.597 . 0 0 "[ . 1 . 2]" 1
22 3 13 HIS CD2 3 39 VAL CG1 5.500 3.000 8.000 6.657 5.072 7.750 . 0 0 "[ . 1 . 2]" 1
23 3 13 HIS CD2 3 39 VAL CG2 5.500 3.000 8.000 7.402 5.440 7.765 . 0 0 "[ . 1 . 2]" 1
24 3 13 HIS CE1 3 39 VAL CG1 5.500 3.000 8.000 5.483 4.215 7.702 . 0 0 "[ . 1 . 2]" 1
25 3 13 HIS CE1 3 39 VAL CG2 5.500 3.000 8.000 6.659 4.165 7.240 . 0 0 "[ . 1 . 2]" 1
26 3 19 PHE CZ 3 34 LEU CG 5.500 4.000 7.000 5.933 4.967 6.813 . 0 0 "[ . 1 . 2]" 1
27 3 19 PHE CZ 3 34 LEU CD1 5.500 4.000 7.000 5.473 4.381 6.691 . 0 0 "[ . 1 . 2]" 1
28 3 19 PHE CZ 3 34 LEU CD2 5.500 4.000 7.000 5.311 4.002 6.733 . 0 0 "[ . 1 . 2]" 1
29 4 23 ASP CG 4 28 LYS NZ 3.500 3.300 3.700 3.488 3.417 3.633 . 0 0 "[ . 1 . 2]" 1
30 4 21 ALA C 4 22 GLU C 3.150 2.900 3.400 3.207 2.925 3.453 0.053 12 0 "[ . 1 . 2]" 1
31 4 36 VAL C 4 37 GLY C 2.950 2.800 3.100 2.980 2.917 3.006 . 0 0 "[ . 1 . 2]" 1
32 4 14 HIS C 4 15 GLN C 3.050 2.900 3.200 3.356 3.242 3.482 0.282 17 0 "[ . 1 . 2]" 1
33 4 14 HIS N 4 15 GLN N 3.500 3.400 3.600 3.336 3.315 3.358 0.085 13 0 "[ . 1 . 2]" 1
34 4 21 ALA N 4 22 GLU N 3.200 3.100 3.300 3.178 3.103 3.299 . 0 0 "[ . 1 . 2]" 1
35 4 36 VAL N 4 37 GLY N 3.500 3.400 3.600 3.562 3.489 3.595 . 0 0 "[ . 1 . 2]" 1
36 4 13 HIS CD2 4 39 VAL CG1 5.500 3.000 8.000 6.629 5.086 7.755 . 0 0 "[ . 1 . 2]" 1
37 4 13 HIS CD2 4 39 VAL CG2 5.500 3.000 8.000 7.397 5.420 7.760 . 0 0 "[ . 1 . 2]" 1
38 4 13 HIS CE1 4 39 VAL CG1 5.500 3.000 8.000 5.458 4.149 7.701 . 0 0 "[ . 1 . 2]" 1
39 4 13 HIS CE1 4 39 VAL CG2 5.500 3.000 8.000 6.657 4.158 7.232 . 0 0 "[ . 1 . 2]" 1
40 4 19 PHE CZ 4 34 LEU CG 5.500 4.000 7.000 5.926 4.953 6.816 . 0 0 "[ . 1 . 2]" 1
41 4 19 PHE CZ 4 34 LEU CD1 5.500 4.000 7.000 5.467 4.386 6.677 . 0 0 "[ . 1 . 2]" 1
42 4 19 PHE CZ 4 34 LEU CD2 5.500 4.000 7.000 5.301 3.997 6.735 0.003 6 0 "[ . 1 . 2]" 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 3
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 12.182
_Distance_constraint_stats_list.Viol_max 0.166
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.1015
_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 12 VAL 0.609 0.166 14 0 "[ . 1 . 2]"
1 16 LYS 0.609 0.166 14 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.609 0.166 14 0 "[ . 1 . 2]"
1 27 ASN 0.609 0.166 14 0 "[ . 1 . 2]"
1 28 LYS 0.609 0.166 14 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 0.609 0.166 14 0 "[ . 1 . 2]"
1 40 VAL 0.609 0.166 14 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 12 VAL CA 1 16 LYS CE 4.500 . 7.000 6.253 4.721 7.166 0.166 14 0 "[ . 1 . 2]" 2
2 1 29 GLY CA 1 31 ILE CB 4.500 . 7.000 6.348 5.661 6.851 . 0 0 "[ . 1 . 2]" 2
3 1 16 LYS CD 1 31 ILE CG1 4.500 . 7.000 6.309 5.058 6.995 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 43
_Distance_constraint_stats_list.Viol_count 178
_Distance_constraint_stats_list.Viol_total 12877.004
_Distance_constraint_stats_list.Viol_max 13.601
_Distance_constraint_stats_list.Viol_rms 2.1197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7487
_Distance_constraint_stats_list.Viol_average_violations_only 3.6171
_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 ASP 1.405 1.333 19 1 "[ . 1 . +2]"
1 2 ALA 0.016 0.016 13 0 "[ . 1 . 2]"
1 3 GLU 0.146 0.146 19 0 "[ . 1 . 2]"
1 4 PHE 4.166 0.711 18 1 "[ . 1 . + 2]"
1 5 ARG 240.038 6.719 13 20 [************+*-*****]
1 6 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 SER 109.986 6.069 19 20 [******************+-]
1 10 TYR 4.166 0.711 18 1 "[ . 1 . + 2]"
1 11 GLU 7.998 0.736 15 1 "[ . 1 + 2]"
1 12 VAL 389.632 6.719 13 20 [************+***-***]
1 13 HIS 7.852 0.736 15 1 "[ . 1 + 2]"
1 15 GLN 8.367 1.852 19 10 "[ . **** **-* *+2]"
1 16 LYS 66.307 3.503 5 20 [****+**************-]
1 17 LEU 3.988 2.792 20 1 "[ . 1 . +]"
1 18 VAL 285.223 13.601 13 20 [************+***-***]
1 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PHE 5.571 1.333 19 2 "[ . 1 . -+2]"
1 21 ALA 12.517 1.852 19 10 "[ . **** **-* *+2]"
1 22 GLU 47.157 3.863 20 19 "[****************-* +]"
1 23 ASP 1.405 1.333 19 1 "[ . 1 . +2]"
1 24 VAL 269.354 6.719 13 20 [************+*****-*]
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 4.166 0.711 18 1 "[ . 1 . + 2]"
1 27 ASN 113.318 3.863 20 20 [****************-**+]
1 28 LYS 3.370 2.792 20 1 "[ . 1 . +]"
1 29 GLY 4.166 0.711 18 1 "[ . 1 . + 2]"
1 30 ALA 230.333 13.601 13 20 [************+******-]
1 31 ILE 73.121 4.608 15 20 [**************+****-]
1 32 ILE 165.525 6.719 13 20 [************+******-]
1 33 GLY 4.166 0.711 18 1 "[ . 1 . + 2]"
1 34 LEU 76.508 4.608 15 20 [**************+****-]
1 35 MET 7.852 0.736 15 1 "[ . 1 + 2]"
1 36 VAL 158.548 6.069 19 20 [****************-*+*]
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 235.203 6.719 13 20 [************+******-]
1 40 VAL 389.083 13.601 13 20 [************+*****-*]
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 5 ARG CG 1 17 LEU CD1 4.500 . 7.000 5.734 4.518 7.420 0.420 20 0 "[ . 1 . 2]" 3
2 1 3 GLU CB 1 7 ASP CB 4.500 . 7.000 6.530 6.272 6.828 . 0 0 "[ . 1 . 2]" 3
3 1 20 PHE CB 1 34 LEU CB 4.500 . 7.000 6.461 5.913 6.694 . 0 0 "[ . 1 . 2]" 3
4 1 3 GLU CA 1 31 ILE CB 4.500 . 7.000 6.505 6.101 6.688 . 0 0 "[ . 1 . 2]" 3
5 1 5 ARG CD 1 12 VAL CA 4.500 . 7.000 10.308 9.941 10.503 3.503 5 20 [****+**************-] 3
6 1 5 ARG CB 1 21 ALA CB 5.500 . 9.000 7.939 5.582 10.852 1.852 19 10 "[ . **** **-* *+2]" 3
7 1 5 ARG CD 1 12 VAL CB 5.500 . 9.000 6.545 6.002 8.901 . 0 0 "[ . 1 . 2]" 3
8 1 12 VAL CB 1 16 LYS CE 5.500 . 9.000 5.170 4.458 5.702 . 0 0 "[ . 1 . 2]" 3
9 1 5 ARG CG 1 12 VAL CA 5.500 . 9.000 12.656 12.262 13.608 4.608 15 20 [**************+****-] 3
10 1 5 ARG CG 1 12 VAL CA 5.500 . 9.000 13.590 12.119 15.719 6.719 13 20 [************+******-] 3
11 1 4 PHE CA 1 29 GLY CA 5.500 . 9.000 9.208 9.024 9.711 0.711 18 1 "[ . 1 . + 2]" 3
12 1 11 GLU CG 1 13 HIS CG 4.000 . 6.000 6.380 5.752 6.736 0.736 15 1 "[ . 1 + 2]" 3
13 1 35 MET CE 1 38 GLY C 5.500 . 7.000 4.153 3.832 4.870 . 0 0 "[ . 1 . 2]" 3
14 1 18 VAL CG1 1 38 GLY C 5.500 . 9.000 6.070 5.394 6.191 . 0 0 "[ . 1 . 2]" 3
15 1 12 VAL CG1 1 38 GLY C 5.500 . 9.000 7.350 7.031 8.005 . 0 0 "[ . 1 . 2]" 3
16 1 15 GLN CB 1 38 GLY C 5.500 . 9.000 6.439 5.807 6.584 . 0 0 "[ . 1 . 2]" 3
17 1 23 ASP CG 1 26 SER CB 5.500 . 9.000 5.086 4.369 6.135 . 0 0 "[ . 1 . 2]" 3
18 1 4 PHE CA 1 23 ASP CG 5.500 . 9.000 4.231 3.900 5.062 . 0 0 "[ . 1 . 2]" 3
19 1 1 ASP CG 1 12 VAL CB 5.500 . 9.000 6.738 4.012 10.333 1.333 19 1 "[ . 1 . +2]" 3
20 1 12 VAL CA 1 22 GLU CD 5.500 . 9.000 7.804 6.309 8.791 . 0 0 "[ . 1 . 2]" 3
21 1 12 VAL CG1 1 22 GLU CD 5.500 . 9.000 11.312 8.077 12.863 3.863 20 19 "[****************-* +]" 3
22 1 3 GLU CG 1 11 GLU CD 5.500 . 9.000 6.908 5.776 9.146 0.146 19 0 "[ . 1 . 2]" 3
23 1 34 LEU CB 1 35 MET CE 5.000 3.000 7.000 4.326 3.762 5.038 . 0 0 "[ . 1 . 2]" 3
24 1 17 LEU CD1 1 28 LYS CG 5.000 3.000 7.000 6.815 6.248 9.792 2.792 20 1 "[ . 1 . +]" 3
25 1 2 ALA CB 1 12 VAL CG1 5.000 3.000 7.000 3.390 3.068 3.538 . 0 0 "[ . 1 . 2]" 3
26 1 18 VAL CG1 1 35 MET CE 5.000 3.000 7.000 5.902 5.371 6.473 . 0 0 "[ . 1 . 2]" 3
27 1 15 GLN NE2 1 17 LEU CD1 4.000 . 6.000 4.695 3.418 5.374 . 0 0 "[ . 1 . 2]" 3
28 1 2 ALA CB 1 15 GLN NE2 4.000 . 6.000 4.728 3.415 6.016 0.016 13 0 "[ . 1 . 2]" 3
29 1 12 VAL CG1 1 25 GLY N 3.500 . 5.000 2.992 2.793 3.761 . 0 0 "[ . 1 . 2]" 3
30 1 27 ASN N 1 32 ILE CG2 3.500 . 5.000 3.917 3.116 4.621 . 0 0 "[ . 1 . 2]" 3
31 1 31 ILE N 1 35 MET CE 3.500 . 5.000 3.969 3.465 4.666 . 0 0 "[ . 1 . 2]" 3
32 1 8 SER N 1 18 VAL CG1 3.500 . 5.000 3.218 2.868 3.621 . 0 0 "[ . 1 . 2]" 3
33 1 8 SER N 1 12 VAL CG1 4.500 . 7.000 12.499 12.111 13.069 6.069 19 20 [******************+-] 3
34 1 2 ALA N 1 17 LEU CD1 4.500 . 7.000 4.117 3.622 6.248 . 0 0 "[ . 1 . 2]" 3
35 1 18 VAL CG1 1 30 ALA N 4.000 . 6.000 17.486 16.535 19.601 13.601 13 20 [************+******-] 3
36 1 2 ALA CB 1 21 ALA N 4.000 . 6.000 3.473 3.403 3.547 . 0 0 "[ . 1 . 2]" 3
37 1 2 ALA CB 1 5 ARG N 3.500 . 5.000 3.300 3.061 4.229 . 0 0 "[ . 1 . 2]" 3
38 1 15 GLN N 1 17 LEU CD1 4.000 . 6.000 4.541 3.288 4.810 . 0 0 "[ . 1 . 2]" 3
39 1 12 VAL CG1 1 26 SER N 4.000 . 6.000 4.546 3.697 5.400 . 0 0 "[ . 1 . 2]" 3
40 1 18 VAL CG1 1 39 VAL N 4.000 . 6.000 5.391 4.876 5.692 . 0 0 "[ . 1 . 2]" 3
41 1 4 PHE N 1 18 VAL CG1 4.000 . 6.000 5.013 4.658 5.297 . 0 0 "[ . 1 . 2]" 3
42 1 8 SER N 1 36 VAL CG1 4.000 . 6.000 3.218 2.868 3.622 . 0 0 "[ . 1 . 2]" 3
43 1 35 MET CE 1 39 VAL N 3.500 . 5.000 3.969 3.465 4.667 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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
2 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 40 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
3 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
3 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 40 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
4 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
4 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
4 40 VAL 0.000 0.000 . 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 2 35 MET CE 3 35 MET CE 30.000 5.000 55.000 23.637 20.832 25.955 . 0 0 "[ . 1 . 2]" 4
2 3 35 MET CE 4 35 MET CE 30.000 5.000 55.000 24.121 21.409 26.343 . 0 0 "[ . 1 . 2]" 4
3 2 35 MET CE 4 35 MET CE 30.000 5.000 55.000 24.156 21.327 26.488 . 0 0 "[ . 1 . 2]" 4
4 2 40 VAL CA 4 30 ALA CA 8.000 . 14.000 9.516 5.127 11.179 . 0 0 "[ . 1 . 2]" 4
5 3 30 ALA CA 4 40 VAL CA 8.000 . 14.000 7.864 6.101 9.670 . 0 0 "[ . 1 . 2]" 4
6 2 30 ALA CA 3 40 VAL CA 8.000 . 14.000 7.172 4.584 7.887 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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