NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560160 |
2m5p   |
19070 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m5p
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 221
_Distance_constraint_stats_list.Viol_count 761
_Distance_constraint_stats_list.Viol_total 1033.523
_Distance_constraint_stats_list.Viol_max 0.485
_Distance_constraint_stats_list.Viol_rms 0.0943
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0468
_Distance_constraint_stats_list.Viol_average_violations_only 0.1358
_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 HIS 6.241 0.444 8 0 "[ . 1]"
1 3 GLN 22.007 0.473 1 0 "[ . 1]"
1 4 GLY 17.241 0.464 6 0 "[ . 1]"
1 5 THR 29.157 0.473 1 0 "[ . 1]"
1 6 PHE 33.271 0.485 9 0 "[ . 1]"
1 7 THR 22.342 0.485 9 0 "[ . 1]"
1 8 SER 9.191 0.426 8 0 "[ . 1]"
1 9 ASP 7.890 0.426 8 0 "[ . 1]"
1 10 TYR 7.526 0.411 2 0 "[ . 1]"
1 11 SER 2.487 0.411 2 0 "[ . 1]"
1 12 LYS 2.625 0.238 10 0 "[ . 1]"
1 13 LYS 2.582 0.251 7 0 "[ . 1]"
1 14 LEU 4.130 0.274 7 0 "[ . 1]"
1 15 ASP 0.599 0.178 2 0 "[ . 1]"
1 17 ARG 2.078 0.281 9 0 "[ . 1]"
1 18 ARG 4.814 0.301 6 0 "[ . 1]"
1 19 ALA 0.000 0.000 . 0 "[ . 1]"
1 20 GLN 3.538 0.269 6 0 "[ . 1]"
1 21 ASP 2.562 0.269 6 0 "[ . 1]"
1 22 PHE 4.430 0.261 3 0 "[ . 1]"
1 23 VAL 1.429 0.337 5 0 "[ . 1]"
1 24 GLN 1.035 0.273 9 0 "[ . 1]"
1 25 TRP 2.557 0.221 8 0 "[ . 1]"
1 26 LEU 2.639 0.337 5 0 "[ . 1]"
1 27 MET 0.586 0.273 9 0 "[ . 1]"
1 29 THR 0.199 0.081 9 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 9 ASP HA 1 13 LYS QD 3.000 . 6.000 5.541 4.879 6.229 0.229 10 0 "[ . 1]" 1
2 1 14 LEU QD 1 18 ARG QG 2.500 . 6.000 5.535 4.744 6.142 0.142 4 0 "[ . 1]" 1
3 1 14 LEU HG 1 18 ARG QD 3.000 . 6.000 6.045 5.693 6.274 0.274 7 0 "[ . 1]" 1
4 1 4 GLY QA 1 8 SER QB 2.500 . 3.600 3.167 2.288 3.694 0.094 9 0 "[ . 1]" 1
5 1 6 PHE QD 1 10 TYR QD 3.000 . 4.700 4.752 4.564 4.888 0.188 8 0 "[ . 1]" 1
6 1 6 PHE QD 1 10 TYR QE 3.000 . 4.000 3.292 2.985 3.620 . 0 0 "[ . 1]" 1
7 1 7 THR HA 1 11 SER QB 3.000 . 5.900 4.369 4.035 4.781 . 0 0 "[ . 1]" 1
8 1 8 SER HA 1 12 LYS QG 3.000 . 4.000 2.672 2.168 4.062 0.062 3 0 "[ . 1]" 1
9 1 10 TYR QE 1 14 LEU QD 2.500 . 6.000 5.983 5.386 6.170 0.170 7 0 "[ . 1]" 1
10 1 7 THR HB 1 11 SER QB 2.500 . 4.900 4.632 4.102 4.883 . 0 0 "[ . 1]" 1
11 1 9 ASP HA 1 13 LYS H 3.000 . 4.000 2.722 2.090 4.167 0.167 2 0 "[ . 1]" 1
12 1 9 ASP HA 1 13 LYS QB 3.000 . 5.400 4.533 3.926 5.205 . 0 0 "[ . 1]" 1
13 1 13 LYS QE 1 17 ARG QD 3.000 . 4.700 4.199 3.175 4.789 0.089 7 0 "[ . 1]" 1
14 1 18 ARG QB 1 22 PHE HA 2.500 . 3.000 2.972 2.431 3.201 0.201 10 0 "[ . 1]" 1
15 1 18 ARG QG 1 22 PHE HA 3.000 . 4.000 3.706 2.561 4.119 0.119 6 0 "[ . 1]" 1
16 1 18 ARG HE 1 22 PHE HA 3.000 . 4.000 3.185 1.807 4.072 0.072 3 0 "[ . 1]" 1
17 1 22 PHE QE 1 26 LEU QD 2.500 . 5.000 3.262 2.311 5.261 0.261 3 0 "[ . 1]" 1
18 1 22 PHE QB 1 26 LEU QD 3.000 . 5.000 4.991 4.682 5.132 0.132 7 0 "[ . 1]" 1
19 1 25 TRP HA 1 29 THR HB 2.500 . 4.300 4.070 2.970 4.381 0.081 9 0 "[ . 1]" 1
20 1 12 LYS QB 1 15 ASP HA 3.000 . 6.000 5.528 4.592 6.178 0.178 2 0 "[ . 1]" 1
21 1 14 LEU MD1 1 17 ARG HA 2.500 . 4.800 4.700 4.112 4.894 0.094 8 0 "[ . 1]" 1
22 1 14 LEU MD2 1 17 ARG HA 2.500 . 4.600 2.826 2.243 4.705 0.105 7 0 "[ . 1]" 1
23 1 1 HIS QB 1 4 GLY H 3.000 . 5.500 5.735 5.721 5.740 0.240 9 0 "[ . 1]" 1
24 1 4 GLY QA 1 7 THR HB 2.500 . 4.000 4.390 4.364 4.464 0.464 6 0 "[ . 1]" 1
25 1 3 GLN QB 1 6 PHE QD 2.500 . 4.200 4.146 4.080 4.250 0.050 3 0 "[ . 1]" 1
26 1 3 GLN QB 1 6 PHE QE 3.000 . 4.000 4.278 4.092 4.330 0.330 2 0 "[ . 1]" 1
27 1 7 THR HA 1 10 TYR QE 3.000 . 3.000 2.387 2.274 2.748 . 0 0 "[ . 1]" 1
28 1 7 THR HB 1 10 TYR QE 2.500 . 3.800 3.375 3.026 3.879 0.079 9 0 "[ . 1]" 1
29 1 7 THR HB 1 10 TYR QD 3.000 . 4.000 3.254 2.662 4.073 0.073 5 0 "[ . 1]" 1
30 1 7 THR MG 1 10 TYR QE 2.500 . 4.300 4.510 4.432 4.590 0.290 3 0 "[ . 1]" 1
31 1 7 THR MG 1 10 TYR QD 2.500 . 4.800 4.228 3.854 4.826 0.026 2 0 "[ . 1]" 1
32 1 8 SER HA 1 11 SER QB 2.500 . 3.000 2.820 2.332 3.053 0.053 3 0 "[ . 1]" 1
33 1 9 ASP QB 1 12 LYS HG3 3.000 . 6.000 6.017 5.449 6.238 0.238 10 0 "[ . 1]" 1
34 1 9 ASP QB 1 12 LYS HG2 3.000 . 6.000 5.754 4.744 6.107 0.107 8 0 "[ . 1]" 1
35 1 7 THR HA 1 10 TYR QB 3.000 . 4.000 4.080 3.983 4.187 0.187 7 0 "[ . 1]" 1
36 1 9 ASP H 1 12 LYS QG 2.500 . 4.600 4.212 3.613 4.631 0.031 10 0 "[ . 1]" 1
37 1 21 ASP HA 1 24 GLN H 2.500 . 3.800 3.678 3.438 4.037 0.237 3 0 "[ . 1]" 1
38 1 22 PHE HB3 1 25 TRP H 3.000 . 6.000 5.709 5.257 6.197 0.197 5 0 "[ . 1]" 1
39 1 22 PHE HB2 1 25 TRP H 3.000 . 5.500 5.050 4.549 5.682 0.182 3 0 "[ . 1]" 1
40 1 22 PHE QE 1 25 TRP QB 3.000 . 4.800 4.326 2.115 5.016 0.216 3 0 "[ . 1]" 1
41 1 23 VAL HA 1 26 LEU QD 2.500 . 5.000 3.771 1.938 5.337 0.337 5 0 "[ . 1]" 1
42 1 23 VAL QG 1 26 LEU QD 2.500 . 4.000 3.037 1.888 3.945 . 0 0 "[ . 1]" 1
43 1 24 GLN HA 1 27 MET H 3.000 . 4.000 3.697 2.755 4.273 0.273 9 0 "[ . 1]" 1
44 1 1 HIS QB 1 3 GLN H 2.500 . 3.000 3.011 2.661 3.069 0.069 8 0 "[ . 1]" 1
45 1 1 HIS HA 1 3 GLN H 2.500 . 4.100 4.444 4.272 4.544 0.444 8 0 "[ . 1]" 1
46 1 3 GLN QB 1 5 THR MG 2.500 . 3.000 2.186 2.038 2.246 . 0 0 "[ . 1]" 1
47 1 3 GLN HG3 1 5 THR MG 2.500 . 3.000 2.219 2.021 2.260 . 0 0 "[ . 1]" 1
48 1 3 GLN HG2 1 5 THR MG 2.500 . 3.000 3.415 3.045 3.473 0.473 1 0 "[ . 1]" 1
49 1 3 GLN H 1 5 THR H 2.500 . 4.900 4.690 4.589 4.983 0.083 2 0 "[ . 1]" 1
50 1 4 GLY QA 1 6 PHE QD 3.000 . 4.000 3.421 3.141 3.941 . 0 0 "[ . 1]" 1
51 1 5 THR MG 1 7 THR H 2.500 . 3.900 4.157 4.053 4.237 0.337 6 0 "[ . 1]" 1
52 1 3 GLN QB 1 5 THR H 3.000 . 4.000 2.050 1.983 2.176 . 0 0 "[ . 1]" 1
53 1 8 SER HA 1 10 TYR QD 3.000 . 6.000 5.944 5.614 6.252 0.252 4 0 "[ . 1]" 1
54 1 15 ASP QB 1 17 ARG QG 3.000 . 5.200 4.661 4.244 5.356 0.156 9 0 "[ . 1]" 1
55 1 20 GLN HA 1 22 PHE QE 3.000 . 4.000 3.467 2.341 4.106 0.106 6 0 "[ . 1]" 1
56 1 18 ARG QB 1 20 GLN H 2.500 . 3.000 3.079 3.009 3.141 0.141 9 0 "[ . 1]" 1
57 1 27 MET HA 1 29 THR H 3.000 . 4.000 3.889 3.554 4.032 0.032 10 0 "[ . 1]" 1
58 1 9 ASP HA 1 10 TYR QE 3.000 . 6.000 5.636 5.293 6.045 0.045 10 0 "[ . 1]" 1
59 1 17 ARG QD 1 18 ARG QB 2.500 . 5.300 4.758 4.215 5.384 0.084 9 0 "[ . 1]" 1
60 1 3 GLN HA 1 4 GLY H 2.500 . 3.000 3.349 3.305 3.356 0.356 4 0 "[ . 1]" 1
61 1 3 GLN HB3 1 4 GLY H 2.500 . 3.600 3.821 3.749 3.837 0.237 6 0 "[ . 1]" 1
62 1 3 GLN HB2 1 4 GLY H 2.500 . 3.000 3.065 3.037 3.090 0.090 2 0 "[ . 1]" 1
63 1 3 GLN QG 1 4 GLY H 2.500 . 3.000 1.781 1.758 1.799 0.042 8 0 "[ . 1]" 1
64 1 3 GLN H 1 4 GLY H 2.500 . 3.000 3.007 2.936 3.334 0.334 2 0 "[ . 1]" 1
65 1 4 GLY QA 1 5 THR H 2.500 . 3.000 2.870 2.847 2.895 . 0 0 "[ . 1]" 1
66 1 4 GLY QA 1 5 THR MG 2.500 . 3.600 3.692 3.653 3.720 0.120 4 0 "[ . 1]" 1
67 1 3 GLN QG 1 4 GLY HA3 2.500 . 4.200 4.327 4.291 4.368 0.168 8 0 "[ . 1]" 1
68 1 3 GLN QG 1 4 GLY HA2 2.500 . 3.600 3.619 3.565 3.719 0.119 8 0 "[ . 1]" 1
69 1 4 GLY H 1 5 THR MG 2.500 . 3.000 3.157 3.143 3.199 0.199 8 0 "[ . 1]" 1
70 1 4 GLY H 1 5 THR H 2.500 . 3.000 2.541 2.488 2.643 . 0 0 "[ . 1]" 1
71 1 5 THR HA 1 6 PHE QB 3.000 . 4.700 4.992 4.959 5.054 0.354 6 0 "[ . 1]" 1
72 1 5 THR HA 1 6 PHE H 2.500 . 3.000 3.285 3.259 3.310 0.310 3 0 "[ . 1]" 1
73 1 5 THR HA 1 6 PHE HA 2.500 . 4.400 4.487 4.475 4.515 0.115 6 0 "[ . 1]" 1
74 1 5 THR HB 1 6 PHE H 2.500 . 3.800 4.061 4.040 4.075 0.275 3 0 "[ . 1]" 1
75 1 5 THR MG 1 6 PHE QD 2.500 . 3.000 1.948 1.934 1.980 . 0 0 "[ . 1]" 1
76 1 5 THR MG 1 6 PHE QB 3.000 . 3.000 2.698 2.495 3.173 0.173 3 0 "[ . 1]" 1
77 1 5 THR H 1 6 PHE HA 3.000 . 5.200 5.271 5.255 5.285 0.085 10 0 "[ . 1]" 1
78 1 5 THR H 1 6 PHE QD 3.000 . 4.000 3.078 2.925 3.402 . 0 0 "[ . 1]" 1
79 1 5 THR HB 1 6 PHE QB 3.000 . 4.900 5.240 5.182 5.297 0.397 1 0 "[ . 1]" 1
80 1 5 THR H 1 6 PHE QB 3.000 . 4.600 4.801 4.722 4.877 0.277 3 0 "[ . 1]" 1
81 1 6 PHE HB3 1 7 THR H 2.500 . 3.600 3.511 3.487 3.540 . 0 0 "[ . 1]" 1
82 1 6 PHE HB2 1 7 THR H 2.500 . 3.000 3.171 3.110 3.230 0.230 8 0 "[ . 1]" 1
83 1 6 PHE QB 1 7 THR HA 2.500 . 4.200 4.247 4.207 4.304 0.104 4 0 "[ . 1]" 1
84 1 6 PHE QD 1 7 THR HA 2.500 . 3.700 3.594 3.365 3.761 0.061 7 0 "[ . 1]" 1
85 1 6 PHE QD 1 7 THR HB 2.500 . 3.000 2.823 2.438 3.027 0.027 2 0 "[ . 1]" 1
86 1 6 PHE QD 1 7 THR H 2.500 . 3.000 2.565 2.532 2.598 . 0 0 "[ . 1]" 1
87 1 5 THR H 1 6 PHE QE 3.000 . 4.000 3.949 3.628 4.175 0.175 3 0 "[ . 1]" 1
88 1 6 PHE QE 1 7 THR H 3.000 . 4.000 3.385 3.335 3.432 . 0 0 "[ . 1]" 1
89 1 5 THR MG 1 6 PHE QE 2.500 . 3.000 3.209 3.061 3.333 0.333 2 0 "[ . 1]" 1
90 1 6 PHE QE 1 7 THR HB 2.500 . 3.000 2.585 2.340 2.783 . 0 0 "[ . 1]" 1
91 1 6 PHE H 1 7 THR H 2.500 . 3.000 2.413 2.330 2.542 . 0 0 "[ . 1]" 1
92 1 7 THR HA 1 8 SER H 2.500 . 3.000 3.163 3.115 3.205 0.205 8 0 "[ . 1]" 1
93 1 6 PHE QD 1 7 THR MG 2.500 . 3.000 3.074 3.063 3.091 0.091 5 0 "[ . 1]" 1
94 1 7 THR MG 1 8 SER H 2.500 . 3.000 3.083 3.025 3.184 0.184 4 0 "[ . 1]" 1
95 1 6 PHE QB 1 7 THR MG 3.000 . 4.000 4.064 4.032 4.080 0.080 6 0 "[ . 1]" 1
96 1 7 THR H 1 8 SER H 2.500 . 3.000 2.761 2.658 2.880 . 0 0 "[ . 1]" 1
97 1 6 PHE HA 1 7 THR H 2.500 . 3.000 3.474 3.465 3.485 0.485 9 0 "[ . 1]" 1
98 1 8 SER QB 1 9 ASP HA 3.000 . 4.000 3.896 3.516 4.195 0.195 6 0 "[ . 1]" 1
99 1 9 ASP HB3 1 10 TYR H 3.000 . 4.000 2.358 2.040 2.586 . 0 0 "[ . 1]" 1
100 1 9 ASP HB2 1 10 TYR H 3.000 . 4.000 3.771 3.405 3.952 . 0 0 "[ . 1]" 1
101 1 8 SER HA 1 9 ASP QB 3.000 . 4.700 4.935 4.870 4.982 0.282 3 0 "[ . 1]" 1
102 1 8 SER HA 1 9 ASP H 2.500 . 3.000 3.295 3.189 3.426 0.426 8 0 "[ . 1]" 1
103 1 8 SER QB 1 9 ASP H 3.000 . 4.000 2.716 1.777 3.743 0.023 9 0 "[ . 1]" 1
104 1 10 TYR H 1 11 SER H 2.500 . 3.000 2.533 2.423 2.688 . 0 0 "[ . 1]" 1
105 1 11 SER H 1 12 LYS H 3.000 . 4.000 2.323 1.801 2.947 . 0 0 "[ . 1]" 1
106 1 10 TYR H 1 11 SER QB 3.000 . 4.000 4.240 4.044 4.411 0.411 2 0 "[ . 1]" 1
107 1 13 LYS QB 1 14 LEU HA 2.500 . 3.800 3.990 3.895 4.051 0.251 7 0 "[ . 1]" 1
108 1 14 LEU QD 1 15 ASP QB 2.500 . 3.800 3.590 3.341 3.927 0.127 6 0 "[ . 1]" 1
109 1 17 ARG H 1 18 ARG QB 2.500 . 5.300 4.972 3.959 5.476 0.176 6 0 "[ . 1]" 1
110 1 20 GLN HA 1 21 ASP QB 2.500 . 5.100 4.813 4.491 5.051 . 0 0 "[ . 1]" 1
111 1 20 GLN H 1 21 ASP QB 2.500 . 3.000 3.200 3.144 3.269 0.269 6 0 "[ . 1]" 1
112 1 21 ASP QB 1 22 PHE HA 3.000 . 4.000 3.980 3.877 4.044 0.044 7 0 "[ . 1]" 1
113 1 22 PHE QB 1 23 VAL QG 3.000 . 4.000 3.191 2.390 4.005 0.005 2 0 "[ . 1]" 1
114 1 22 PHE QE 1 23 VAL MG1 2.500 . 4.000 3.963 3.104 4.185 0.185 3 0 "[ . 1]" 1
115 1 22 PHE QE 1 23 VAL MG2 2.500 . 3.000 2.619 2.318 2.800 . 0 0 "[ . 1]" 1
116 1 25 TRP HZ3 1 26 LEU HG 2.500 . 4.500 4.243 3.842 4.620 0.120 5 0 "[ . 1]" 1
117 1 25 TRP HZ3 1 26 LEU QB 2.500 . 3.000 3.063 2.946 3.221 0.221 8 0 "[ . 1]" 1
118 1 25 TRP HZ3 1 26 LEU QD 3.000 . 4.000 3.822 3.641 4.075 0.075 10 0 "[ . 1]" 1
119 1 26 LEU QD 1 27 MET QB 3.000 . 4.000 2.858 2.336 3.763 . 0 0 "[ . 1]" 1
120 1 6 PHE HA 1 6 PHE QE 2.500 . 6.000 5.603 5.583 5.613 . 0 0 "[ . 1]" 1
121 1 1 HIS HA 1 1 HIS QB 2.500 . 3.000 2.186 2.184 2.191 . 0 0 "[ . 1]" 1
122 1 3 GLN HA 1 3 GLN HB3 2.500 . 3.000 2.275 2.265 2.284 . 0 0 "[ . 1]" 1
123 1 3 GLN HA 1 3 GLN HB2 2.500 . 3.000 2.652 2.569 2.673 . 0 0 "[ . 1]" 1
124 1 3 GLN HA 1 3 GLN QG 2.500 . 3.000 3.190 3.165 3.296 0.296 8 0 "[ . 1]" 1
125 1 3 GLN H 1 3 GLN HA 2.500 . 3.000 2.514 2.189 2.559 . 0 0 "[ . 1]" 1
126 1 3 GLN HB3 1 3 GLN HG2 2.500 . 3.000 2.492 2.420 2.929 . 0 0 "[ . 1]" 1
127 1 3 GLN H 1 3 GLN HB3 2.500 . 3.000 2.859 2.791 3.188 0.188 2 0 "[ . 1]" 1
128 1 3 GLN HB2 1 3 GLN HG2 2.500 . 3.000 2.988 2.752 3.018 0.018 3 0 "[ . 1]" 1
129 1 3 GLN H 1 3 GLN QG 2.500 . 3.000 1.966 1.774 3.003 0.026 3 0 "[ . 1]" 1
130 1 3 GLN HA 1 3 GLN QE 3.000 . 4.000 4.020 3.946 4.074 0.074 4 0 "[ . 1]" 1
131 1 3 GLN H 1 3 GLN QB 2.500 . 3.000 2.763 2.700 3.072 0.072 2 0 "[ . 1]" 1
132 1 4 GLY H 1 4 GLY QA 2.500 . 3.000 2.222 2.217 2.228 . 0 0 "[ . 1]" 1
133 1 5 THR HA 1 5 THR HB 2.500 . 3.000 2.344 2.256 2.379 . 0 0 "[ . 1]" 1
134 1 5 THR HA 1 5 THR MG 2.500 . 3.000 3.156 3.148 3.166 0.166 7 0 "[ . 1]" 1
135 1 5 THR H 1 5 THR HA 2.500 . 3.000 2.722 2.713 2.739 . 0 0 "[ . 1]" 1
136 1 5 THR H 1 5 THR MG 2.500 . 3.000 1.767 1.701 1.789 0.099 3 0 "[ . 1]" 1
137 1 5 THR H 1 5 THR HB 2.500 . 3.000 2.604 2.490 2.920 . 0 0 "[ . 1]" 1
138 1 6 PHE HA 1 6 PHE QB 2.500 . 3.000 2.151 2.149 2.154 . 0 0 "[ . 1]" 1
139 1 6 PHE HB3 1 6 PHE QD 2.500 . 3.000 2.484 2.392 2.520 . 0 0 "[ . 1]" 1
140 1 6 PHE H 1 6 PHE QB 2.500 . 3.000 2.788 2.724 2.814 . 0 0 "[ . 1]" 1
141 1 6 PHE HB2 1 6 PHE QD 2.500 . 3.000 2.355 2.331 2.391 . 0 0 "[ . 1]" 1
142 1 6 PHE H 1 6 PHE QD 2.500 . 3.000 1.821 1.771 2.057 0.029 10 0 "[ . 1]" 1
143 1 6 PHE QB 1 6 PHE QE 2.500 . 3.900 3.941 3.930 3.945 0.045 9 0 "[ . 1]" 1
144 1 6 PHE HB3 1 6 PHE QE 2.500 . 4.300 4.422 4.393 4.432 0.132 7 0 "[ . 1]" 1
145 1 6 PHE HB2 1 6 PHE QE 2.500 . 4.500 4.425 4.412 4.439 . 0 0 "[ . 1]" 1
146 1 6 PHE HA 1 6 PHE QD 2.500 . 3.600 3.658 3.647 3.677 0.077 3 0 "[ . 1]" 1
147 1 6 PHE H 1 6 PHE QE 2.500 . 3.600 3.678 3.552 3.770 0.170 3 0 "[ . 1]" 1
148 1 6 PHE H 1 6 PHE HA 2.500 . 3.000 2.925 2.914 2.929 . 0 0 "[ . 1]" 1
149 1 6 PHE H 1 6 PHE HB3 2.500 . 3.000 2.883 2.814 2.911 . 0 0 "[ . 1]" 1
150 1 6 PHE H 1 6 PHE HB2 2.500 . 3.700 3.704 3.632 3.738 0.038 9 0 "[ . 1]" 1
151 1 7 THR HA 1 7 THR MG 2.500 . 3.000 3.124 3.106 3.135 0.135 4 0 "[ . 1]" 1
152 1 7 THR H 1 7 THR HB 2.500 . 3.000 2.708 2.632 2.791 . 0 0 "[ . 1]" 1
153 1 7 THR H 1 7 THR MG 2.500 . 3.000 1.765 1.746 1.781 0.054 3 0 "[ . 1]" 1
154 1 7 THR H 1 7 THR HA 2.500 . 3.000 2.851 2.796 2.891 . 0 0 "[ . 1]" 1
155 1 8 SER H 1 8 SER QB 3.000 . 4.000 2.557 2.263 2.860 . 0 0 "[ . 1]" 1
156 1 8 SER HA 1 8 SER QB 2.500 . 3.000 2.289 2.156 2.476 . 0 0 "[ . 1]" 1
157 1 9 ASP HA 1 9 ASP HB3 2.500 . 3.000 2.991 2.964 3.010 0.010 4 0 "[ . 1]" 1
158 1 9 ASP H 1 9 ASP HB3 2.500 . 3.000 2.438 2.132 2.907 . 0 0 "[ . 1]" 1
159 1 9 ASP HA 1 9 ASP HB2 2.500 . 3.000 2.362 2.281 2.571 . 0 0 "[ . 1]" 1
160 1 9 ASP H 1 9 ASP HB2 2.500 . 3.000 2.719 2.126 3.067 0.067 6 0 "[ . 1]" 1
161 1 9 ASP H 1 9 ASP HA 2.500 . 3.000 2.756 2.517 2.936 . 0 0 "[ . 1]" 1
162 1 10 TYR H 1 10 TYR HA 3.000 . 4.000 2.850 2.803 2.895 . 0 0 "[ . 1]" 1
163 1 10 TYR QB 1 10 TYR QE 3.000 . 4.000 3.978 3.963 3.990 . 0 0 "[ . 1]" 1
164 1 10 TYR H 1 10 TYR QE 3.000 . 5.300 3.633 3.431 3.766 . 0 0 "[ . 1]" 1
165 1 10 TYR H 1 10 TYR QD 3.000 . 4.000 2.552 2.262 2.761 . 0 0 "[ . 1]" 1
166 1 11 SER HA 1 11 SER QB 2.500 . 3.000 2.445 2.381 2.536 . 0 0 "[ . 1]" 1
167 1 12 LYS H 1 12 LYS HA 2.500 . 3.000 2.926 2.863 2.959 . 0 0 "[ . 1]" 1
168 1 12 LYS HA 1 12 LYS QB 2.500 . 3.000 2.306 2.161 2.483 . 0 0 "[ . 1]" 1
169 1 12 LYS QB 1 12 LYS HG3 2.500 . 3.000 2.191 2.154 2.361 . 0 0 "[ . 1]" 1
170 1 12 LYS QB 1 12 LYS HG2 2.500 . 3.000 2.432 2.178 2.538 . 0 0 "[ . 1]" 1
171 1 12 LYS QB 1 12 LYS QD 2.500 . 3.000 2.200 2.100 2.323 . 0 0 "[ . 1]" 1
172 1 12 LYS QD 1 12 LYS HG3 2.500 . 3.000 2.447 2.243 2.535 . 0 0 "[ . 1]" 1
173 1 12 LYS QD 1 12 LYS HG2 2.500 . 3.000 2.268 2.177 2.491 . 0 0 "[ . 1]" 1
174 1 12 LYS QE 1 12 LYS QG 2.500 . 3.000 2.297 2.118 2.948 . 0 0 "[ . 1]" 1
175 1 12 LYS QB 1 12 LYS QE 2.500 . 3.600 3.459 2.256 3.735 0.135 4 0 "[ . 1]" 1
176 1 12 LYS H 1 12 LYS QB 2.500 . 3.000 2.758 2.200 3.162 0.162 6 0 "[ . 1]" 1
177 1 12 LYS H 1 12 LYS HD3 2.500 . 4.700 4.215 3.442 4.851 0.151 3 0 "[ . 1]" 1
178 1 12 LYS H 1 12 LYS HD2 2.500 . 5.000 4.562 3.327 5.106 0.106 5 0 "[ . 1]" 1
179 1 13 LYS QB 1 13 LYS QE 3.000 . 4.000 3.305 2.509 3.632 . 0 0 "[ . 1]" 1
180 1 13 LYS QB 1 13 LYS QD 2.500 . 3.000 2.156 2.083 2.292 . 0 0 "[ . 1]" 1
181 1 14 LEU HA 1 14 LEU QD 2.500 . 3.000 2.292 2.087 3.020 0.020 7 0 "[ . 1]" 1
182 1 14 LEU H 1 14 LEU HA 2.500 . 3.000 2.921 2.888 2.939 . 0 0 "[ . 1]" 1
183 1 14 LEU QB 1 14 LEU QD 2.500 . 3.000 1.906 1.860 1.933 . 0 0 "[ . 1]" 1
184 1 17 ARG H 1 17 ARG HG3 2.500 . 3.000 2.418 1.937 3.281 0.281 9 0 "[ . 1]" 1
185 1 17 ARG H 1 17 ARG HA 2.500 . 3.000 2.802 2.672 2.951 . 0 0 "[ . 1]" 1
186 1 17 ARG HA 1 17 ARG HB2 2.500 . 3.000 2.645 2.442 2.898 . 0 0 "[ . 1]" 1
187 1 17 ARG HA 1 17 ARG HB3 2.500 . 3.000 2.331 2.241 2.466 . 0 0 "[ . 1]" 1
188 1 17 ARG HB3 1 17 ARG HD2 2.500 . 3.600 3.162 2.302 3.655 0.055 4 0 "[ . 1]" 1
189 1 17 ARG HB3 1 17 ARG HG2 2.500 . 3.000 2.442 2.246 3.003 0.003 9 0 "[ . 1]" 1
190 1 17 ARG HB2 1 17 ARG HG3 2.500 . 3.000 2.559 2.309 2.893 . 0 0 "[ . 1]" 1
191 1 17 ARG HD2 1 17 ARG HG3 2.500 . 3.000 2.653 2.286 3.002 0.002 3 0 "[ . 1]" 1
192 1 17 ARG HD2 1 17 ARG HG2 2.500 . 3.000 2.715 2.253 3.025 0.025 5 0 "[ . 1]" 1
193 1 17 ARG HE 1 17 ARG QH 2.500 . 3.000 2.201 2.185 2.207 . 0 0 "[ . 1]" 1
194 1 17 ARG HB2 1 17 ARG HG2 2.500 . 3.000 2.958 2.647 3.030 0.030 3 0 "[ . 1]" 1
195 1 17 ARG HB3 1 17 ARG HE 3.000 . 4.700 3.611 1.966 4.656 . 0 0 "[ . 1]" 1
196 1 17 ARG HB3 1 17 ARG HD3 3.000 . 4.000 3.209 2.556 3.719 . 0 0 "[ . 1]" 1
197 1 17 ARG HB2 1 17 ARG HD3 3.000 . 4.000 3.026 2.351 4.184 0.184 9 0 "[ . 1]" 1
198 1 17 ARG HD3 1 17 ARG HG3 3.000 . 4.000 2.710 2.248 3.030 . 0 0 "[ . 1]" 1
199 1 17 ARG HD2 1 17 ARG HE 3.000 . 4.000 2.702 2.315 2.919 . 0 0 "[ . 1]" 1
200 1 18 ARG HB2 1 18 ARG QD 2.500 . 3.000 2.536 2.235 3.237 0.237 8 0 "[ . 1]" 1
201 1 18 ARG HB2 1 18 ARG QG 2.500 . 3.000 2.458 2.216 2.552 . 0 0 "[ . 1]" 1
202 1 18 ARG QB 1 18 ARG QD 2.500 . 3.000 2.335 2.197 2.731 . 0 0 "[ . 1]" 1
203 1 18 ARG QD 1 18 ARG HE 2.500 . 3.000 2.407 2.251 2.498 . 0 0 "[ . 1]" 1
204 1 18 ARG QD 1 18 ARG QH 2.500 . 3.000 1.781 1.726 1.864 0.074 9 0 "[ . 1]" 1
205 1 18 ARG HE 1 18 ARG QG 2.500 . 3.000 2.644 2.278 3.096 0.096 7 0 "[ . 1]" 1
206 1 18 ARG HE 1 18 ARG QH 2.500 . 3.000 2.204 2.196 2.211 . 0 0 "[ . 1]" 1
207 1 18 ARG H 1 18 ARG QB 2.500 . 3.000 2.671 2.281 3.301 0.301 6 0 "[ . 1]" 1
208 1 18 ARG HB2 1 18 ARG HE 2.500 . 3.000 2.621 1.987 3.007 0.007 9 0 "[ . 1]" 1
209 1 19 ALA H 1 19 ALA MB 3.000 . 4.000 2.897 2.740 2.997 . 0 0 "[ . 1]" 1
210 1 20 GLN HA 1 20 GLN HB3 2.500 . 3.000 2.885 2.349 3.035 0.035 5 0 "[ . 1]" 1
211 1 20 GLN HA 1 20 GLN HB2 2.500 . 3.000 2.581 2.313 2.907 . 0 0 "[ . 1]" 1
212 1 20 GLN HA 1 20 GLN QG 2.500 . 3.000 2.488 2.148 3.253 0.253 1 0 "[ . 1]" 1
213 1 20 GLN HB3 1 20 GLN QG 2.500 . 3.000 2.334 2.196 2.469 . 0 0 "[ . 1]" 1
214 1 20 GLN H 1 20 GLN HB2 3.000 . 4.000 3.532 2.945 4.066 0.066 1 0 "[ . 1]" 1
215 1 21 ASP HA 1 21 ASP HB3 2.500 . 3.000 2.788 2.760 2.849 . 0 0 "[ . 1]" 1
216 1 21 ASP HA 1 21 ASP HB2 2.500 . 3.000 2.906 2.857 2.936 . 0 0 "[ . 1]" 1
217 1 21 ASP H 1 21 ASP QB 2.500 . 3.000 2.411 2.037 2.810 . 0 0 "[ . 1]" 1
218 1 22 PHE HA 1 22 PHE QB 2.500 . 3.000 2.164 2.154 2.180 . 0 0 "[ . 1]" 1
219 1 22 PHE H 1 22 PHE QB 3.000 . 4.000 2.550 2.086 3.090 . 0 0 "[ . 1]" 1
220 1 24 GLN HB3 1 24 GLN HG3 2.500 . 3.000 2.912 2.489 3.026 0.026 5 0 "[ . 1]" 1
221 1 24 GLN HA 1 24 GLN HG2 3.000 . 4.000 2.822 2.347 3.498 . 0 0 "[ . 1]" 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 12
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 36.990
_Distance_constraint_stats_list.Viol_max 0.343
_Distance_constraint_stats_list.Viol_rms 0.0601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0308
_Distance_constraint_stats_list.Viol_average_violations_only 0.0881
_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 4 GLY 0.351 0.078 6 0 "[ . 1]"
1 7 THR 0.111 0.088 2 0 "[ . 1]"
1 8 SER 0.951 0.134 10 0 "[ . 1]"
1 9 ASP 1.522 0.343 6 0 "[ . 1]"
1 11 SER 0.111 0.088 2 0 "[ . 1]"
1 12 LYS 0.601 0.134 10 0 "[ . 1]"
1 13 LYS 1.522 0.343 6 0 "[ . 1]"
1 21 ASP 1.075 0.197 5 0 "[ . 1]"
1 24 GLN 0.040 0.020 10 0 "[ . 1]"
1 25 TRP 1.075 0.197 5 0 "[ . 1]"
1 28 ASN 0.040 0.020 10 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 4 GLY O 1 8 SER N 3.300 2.500 3.500 2.551 2.422 2.806 0.078 6 0 "[ . 1]" 2
2 1 4 GLY O 1 8 SER H 2.300 . 2.500 1.855 1.644 2.139 . 0 0 "[ . 1]" 2
3 1 7 THR O 1 11 SER N 3.300 2.500 3.500 2.959 2.620 3.351 . 0 0 "[ . 1]" 2
4 1 7 THR O 1 11 SER H 2.300 . 2.500 2.193 1.708 2.588 0.088 2 0 "[ . 1]" 2
5 1 8 SER O 1 12 LYS N 3.300 2.500 3.500 2.864 2.419 3.355 0.081 8 0 "[ . 1]" 2
6 1 8 SER O 1 12 LYS H 2.300 . 2.500 2.267 1.662 2.634 0.134 10 0 "[ . 1]" 2
7 1 9 ASP O 1 13 LYS N 3.300 2.500 3.500 2.828 2.591 3.037 . 0 0 "[ . 1]" 2
8 1 9 ASP O 1 13 LYS H 2.300 . 2.500 2.652 2.566 2.843 0.343 6 0 "[ . 1]" 2
9 1 21 ASP O 1 25 TRP N 3.300 2.500 3.500 3.230 2.657 3.523 0.023 6 0 "[ . 1]" 2
10 1 21 ASP O 1 25 TRP H 2.300 . 2.500 2.382 1.687 2.697 0.197 5 0 "[ . 1]" 2
11 1 24 GLN O 1 28 ASN N 3.300 2.500 3.500 2.907 2.509 3.373 . 0 0 "[ . 1]" 2
12 1 24 GLN O 1 28 ASN H 2.300 . 2.500 2.132 1.684 2.520 0.020 10 0 "[ . 1]" 2
stop_
save_
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