NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575333 |
2m0h   |
18809 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0h
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 295
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 228.648
_Distance_constraint_stats_list.Viol_max 0.278
_Distance_constraint_stats_list.Viol_rms 0.0327
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0873
_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 ASP 0.026 0.014 4 0 "[ . 1]"
1 2 THR 0.927 0.120 1 0 "[ . 1]"
1 3 LEU 0.685 0.104 5 0 "[ . 1]"
1 4 LEU 1.325 0.175 8 0 "[ . 1]"
1 5 GLY 1.531 0.175 8 0 "[ . 1]"
1 6 ARG 0.289 0.120 1 0 "[ . 1]"
1 7 MET 1.755 0.174 7 0 "[ . 1]"
1 8 LEU 2.162 0.235 6 0 "[ . 1]"
1 9 PRO 0.340 0.023 3 0 "[ . 1]"
1 10 GLN 2.089 0.259 6 0 "[ . 1]"
1 11 LEU 1.733 0.235 6 0 "[ . 1]"
1 12 VAL 3.338 0.259 1 0 "[ . 1]"
1 13 CYS 4.410 0.206 8 0 "[ . 1]"
1 14 ARG 5.091 0.259 1 0 "[ . 1]"
1 15 LEU 3.484 0.278 4 0 "[ . 1]"
1 16 VAL 5.648 0.207 9 0 "[ . 1]"
1 17 LEU 1.462 0.145 10 0 "[ . 1]"
1 18 ARG 3.254 0.207 9 0 "[ . 1]"
1 19 CYS 1.034 0.058 6 0 "[ . 1]"
1 20 SER 0.015 0.015 2 0 "[ . 1]"
1 21 MET 0.173 0.087 2 0 "[ . 1]"
1 22 ASP 0.087 0.087 2 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 12 VAL MG1 1 12 VAL MG2 2.500 . 3.500 2.083 2.079 2.085 . 0 0 "[ . 1]" 1
2 1 16 VAL MG1 1 16 VAL MG2 2.500 . 3.500 2.082 2.081 2.083 . 0 0 "[ . 1]" 1
3 1 9 PRO QB 1 9 PRO QG 2.500 . 3.500 1.978 1.977 1.978 0.023 3 0 "[ . 1]" 1
4 1 15 LEU QB 1 15 LEU HG 2.500 . 3.500 2.386 2.367 2.417 . 0 0 "[ . 1]" 1
5 1 16 VAL HB 1 16 VAL QG 2.500 . 3.500 1.919 1.918 1.920 0.082 1 0 "[ . 1]" 1
6 1 14 ARG QB 1 14 ARG QG 2.500 . 3.500 2.033 2.030 2.034 . 0 0 "[ . 1]" 1
7 1 6 ARG QB 1 6 ARG QG 2.500 . 3.500 2.097 2.047 2.111 . 0 0 "[ . 1]" 1
8 1 13 CYS H 1 13 CYS HA 2.500 . 3.500 2.839 2.831 2.846 . 0 0 "[ . 1]" 1
9 1 14 ARG H 1 14 ARG QB 2.500 . 3.500 2.242 2.238 2.246 . 0 0 "[ . 1]" 1
10 1 12 VAL H 1 12 VAL HB 2.500 . 3.500 2.412 2.402 2.424 . 0 0 "[ . 1]" 1
11 1 18 ARG H 1 18 ARG QB 2.500 . 3.500 2.338 2.329 2.348 . 0 0 "[ . 1]" 1
12 1 12 VAL H 1 12 VAL QG 2.500 . 3.500 2.229 2.224 2.242 . 0 0 "[ . 1]" 1
13 1 5 GLY H 1 5 GLY QA 2.500 . 3.500 2.205 2.200 2.212 . 0 0 "[ . 1]" 1
14 1 8 LEU H 1 8 LEU HA 2.500 . 3.500 2.969 2.966 2.971 . 0 0 "[ . 1]" 1
15 1 12 VAL HA 1 12 VAL QG 2.500 . 3.500 2.089 2.083 2.095 . 0 0 "[ . 1]" 1
16 1 18 ARG QB 1 18 ARG QG 2.500 . 3.500 2.091 2.048 2.109 . 0 0 "[ . 1]" 1
17 1 16 VAL H 1 16 VAL HB 2.500 . 3.500 2.335 2.331 2.342 . 0 0 "[ . 1]" 1
18 1 12 VAL HB 1 12 VAL QG 2.500 . 3.500 1.917 1.917 1.918 0.083 4 0 "[ . 1]" 1
19 1 13 CYS H 1 13 CYS QB 2.500 . 3.500 2.346 2.341 2.353 . 0 0 "[ . 1]" 1
20 1 11 LEU H 1 11 LEU QB 2.500 . 3.500 2.908 2.886 2.924 . 0 0 "[ . 1]" 1
21 1 6 ARG H 1 6 ARG QB 2.500 . 3.500 2.334 2.259 2.477 . 0 0 "[ . 1]" 1
22 1 16 VAL HA 1 16 VAL QG 2.500 . 3.500 2.104 2.103 2.105 . 0 0 "[ . 1]" 1
23 1 15 LEU H 1 15 LEU HA 2.500 . 3.500 2.841 2.834 2.850 . 0 0 "[ . 1]" 1
24 1 4 LEU QB 1 4 LEU MD1 2.500 . 3.500 2.209 2.082 2.265 . 0 0 "[ . 1]" 1
25 1 4 LEU H 1 4 LEU HA 2.500 . 3.500 2.832 2.824 2.843 . 0 0 "[ . 1]" 1
26 1 18 ARG H 1 18 ARG HA 2.500 . 3.500 2.828 2.824 2.833 . 0 0 "[ . 1]" 1
27 1 15 LEU H 1 15 LEU QB 2.500 . 3.500 2.285 2.161 2.361 . 0 0 "[ . 1]" 1
28 1 14 ARG H 1 14 ARG HA 2.500 . 3.500 2.786 2.779 2.794 . 0 0 "[ . 1]" 1
29 1 14 ARG HA 1 14 ARG QB 2.500 . 3.500 2.365 2.359 2.371 . 0 0 "[ . 1]" 1
30 1 16 VAL H 1 16 VAL QG 2.500 . 3.500 2.250 2.235 2.265 . 0 0 "[ . 1]" 1
31 1 15 LEU HA 1 15 LEU MD2 2.500 . 3.500 3.122 2.150 3.778 0.278 4 0 "[ . 1]" 1
32 1 7 MET H 1 7 MET QB 3.500 . 4.500 2.778 2.761 2.795 . 0 0 "[ . 1]" 1
33 1 18 ARG HA 1 18 ARG QB 3.500 . 4.500 2.417 2.414 2.421 . 0 0 "[ . 1]" 1
34 1 6 ARG QB 1 6 ARG QD 3.500 . 4.500 2.294 2.125 2.580 . 0 0 "[ . 1]" 1
35 1 4 LEU QB 1 4 LEU MD2 3.500 . 4.500 2.132 2.086 2.248 . 0 0 "[ . 1]" 1
36 1 17 LEU HA 1 17 LEU MD1 3.500 . 4.500 3.811 3.810 3.813 . 0 0 "[ . 1]" 1
37 1 17 LEU H 1 17 LEU QB 3.500 . 4.500 2.367 2.364 2.371 . 0 0 "[ . 1]" 1
38 1 14 ARG QB 1 14 ARG QD 3.500 . 4.500 2.268 2.262 2.277 . 0 0 "[ . 1]" 1
39 1 3 LEU MD2 1 3 LEU HG 3.500 . 4.500 2.148 2.141 2.151 . 0 0 "[ . 1]" 1
40 1 17 LEU QB 1 17 LEU HG 3.500 . 4.500 2.413 2.411 2.417 . 0 0 "[ . 1]" 1
41 1 17 LEU HA 1 17 LEU QB 3.500 . 4.500 2.416 2.415 2.420 . 0 0 "[ . 1]" 1
42 1 17 LEU QB 1 17 LEU MD1 3.500 . 4.500 2.100 2.088 2.106 . 0 0 "[ . 1]" 1
43 1 4 LEU MD1 1 4 LEU HG 3.500 . 4.500 2.142 2.139 2.147 . 0 0 "[ . 1]" 1
44 1 9 PRO HA 1 9 PRO QB 3.500 . 4.500 2.203 2.202 2.204 . 0 0 "[ . 1]" 1
45 1 10 GLN QB 1 10 GLN QG 3.500 . 4.500 2.101 2.026 2.113 . 0 0 "[ . 1]" 1
46 1 17 LEU H 1 17 LEU HG 3.500 . 4.500 2.341 2.328 2.361 . 0 0 "[ . 1]" 1
47 1 17 LEU HA 1 17 LEU HG 3.500 . 4.500 2.817 2.805 2.826 . 0 0 "[ . 1]" 1
48 1 10 GLN H 1 10 GLN QB 3.500 . 4.500 2.651 2.417 2.863 . 0 0 "[ . 1]" 1
49 1 14 ARG QD 1 14 ARG QG 3.500 . 4.500 2.050 2.049 2.051 . 0 0 "[ . 1]" 1
50 1 14 ARG QD 1 14 ARG HE 3.500 . 4.500 2.508 2.507 2.509 . 0 0 "[ . 1]" 1
51 1 15 LEU HA 1 15 LEU QB 3.500 . 4.500 2.388 2.346 2.512 . 0 0 "[ . 1]" 1
52 1 19 CYS H 1 19 CYS QB 3.500 . 4.500 2.247 2.245 2.250 . 0 0 "[ . 1]" 1
53 1 4 LEU MD2 1 4 LEU HG 3.500 . 4.500 2.143 2.139 2.146 . 0 0 "[ . 1]" 1
54 1 15 LEU HA 1 15 LEU MD1 3.500 . 4.500 2.814 2.102 3.824 . 0 0 "[ . 1]" 1
55 1 13 CYS HA 1 13 CYS QB 3.500 . 4.500 2.400 2.397 2.404 . 0 0 "[ . 1]" 1
56 1 10 GLN HA 1 10 GLN QG 3.500 . 4.500 2.882 2.254 3.320 . 0 0 "[ . 1]" 1
57 1 7 MET QB 1 7 MET QG 3.500 . 4.500 2.073 2.034 2.109 . 0 0 "[ . 1]" 1
58 1 17 LEU HA 1 17 LEU MD2 3.500 . 4.500 2.163 2.160 2.166 . 0 0 "[ . 1]" 1
59 1 9 PRO QD 1 9 PRO QG 3.500 . 4.500 1.988 1.987 1.989 0.013 9 0 "[ . 1]" 1
60 1 6 ARG QD 1 6 ARG QG 3.500 . 4.500 2.051 2.024 2.112 . 0 0 "[ . 1]" 1
61 1 15 LEU QB 1 15 LEU MD2 3.500 . 4.500 2.126 2.072 2.207 . 0 0 "[ . 1]" 1
62 1 11 LEU HA 1 11 LEU QB 3.500 . 4.500 2.420 2.344 2.494 . 0 0 "[ . 1]" 1
63 1 6 ARG QD 1 6 ARG HE 3.500 . 4.500 2.402 2.241 2.509 . 0 0 "[ . 1]" 1
64 1 9 PRO QB 1 9 PRO QD 3.500 . 4.500 2.774 2.763 2.785 . 0 0 "[ . 1]" 1
65 1 3 LEU MD1 1 3 LEU HG 3.500 . 4.500 2.142 2.130 2.148 . 0 0 "[ . 1]" 1
66 1 2 THR HA 1 2 THR HG1 3.500 . 4.500 2.459 2.162 2.999 . 0 0 "[ . 1]" 1
67 1 6 ARG HA 1 6 ARG QB 3.500 . 4.500 2.452 2.400 2.471 . 0 0 "[ . 1]" 1
68 1 9 PRO HA 1 9 PRO QG 3.500 . 4.500 3.511 3.509 3.514 . 0 0 "[ . 1]" 1
69 1 20 SER H 1 20 SER QB 3.500 . 4.500 2.339 2.256 2.470 . 0 0 "[ . 1]" 1
70 1 15 LEU HA 1 15 LEU HG 3.500 . 4.500 2.929 2.323 3.113 . 0 0 "[ . 1]" 1
71 1 2 THR HB 1 2 THR HG1 3.500 . 4.500 2.043 1.994 2.081 0.006 8 0 "[ . 1]" 1
72 1 14 ARG HA 1 14 ARG QG 3.500 . 4.500 2.881 2.865 2.901 . 0 0 "[ . 1]" 1
73 1 15 LEU H 1 15 LEU HG 3.500 . 4.500 3.544 2.314 4.430 . 0 0 "[ . 1]" 1
74 1 11 LEU HA 1 11 LEU MD1 3.500 . 4.500 2.914 2.116 3.713 . 0 0 "[ . 1]" 1
75 1 8 LEU QB 1 8 LEU MD2 3.500 . 4.500 2.213 2.212 2.216 . 0 0 "[ . 1]" 1
76 1 2 THR H 1 2 THR HG1 3.500 . 4.500 2.090 1.952 2.312 0.048 8 0 "[ . 1]" 1
77 1 10 GLN HA 1 10 GLN QB 3.500 . 4.500 2.281 2.181 2.418 . 0 0 "[ . 1]" 1
78 1 18 ARG HA 1 18 ARG QG 3.500 . 4.500 2.386 2.246 2.610 . 0 0 "[ . 1]" 1
79 1 19 CYS HA 1 19 CYS QB 3.500 . 4.500 2.360 2.356 2.361 . 0 0 "[ . 1]" 1
80 1 6 ARG H 1 6 ARG QG 3.500 . 4.500 3.748 2.567 4.083 . 0 0 "[ . 1]" 1
81 1 20 SER HA 1 20 SER QB 3.500 . 4.500 2.332 2.191 2.392 . 0 0 "[ . 1]" 1
82 1 18 ARG H 1 18 ARG QG 3.500 . 4.500 2.366 2.349 2.399 . 0 0 "[ . 1]" 1
83 1 19 CYS H 1 19 CYS HG 3.500 . 4.500 4.557 4.556 4.558 0.058 6 0 "[ . 1]" 1
84 1 13 CYS H 1 13 CYS HG 3.500 . 4.500 2.716 2.590 2.764 . 0 0 "[ . 1]" 1
85 1 14 ARG H 1 14 ARG QG 3.500 . 4.500 4.045 4.040 4.050 . 0 0 "[ . 1]" 1
86 1 18 ARG QD 1 18 ARG HE 3.500 . 4.500 2.480 2.242 2.507 . 0 0 "[ . 1]" 1
87 1 11 LEU HA 1 11 LEU MD2 3.500 . 4.500 3.167 2.495 3.813 . 0 0 "[ . 1]" 1
88 1 8 LEU QB 1 8 LEU MD1 3.500 . 4.500 2.103 2.095 2.106 . 0 0 "[ . 1]" 1
89 1 21 MET H 1 21 MET QB 3.500 . 4.500 2.799 2.384 3.200 . 0 0 "[ . 1]" 1
90 1 10 GLN H 1 10 GLN QG 3.500 . 4.500 2.456 1.941 4.050 0.059 4 0 "[ . 1]" 1
91 1 6 ARG HA 1 6 ARG QG 3.500 . 4.500 2.316 2.240 2.516 . 0 0 "[ . 1]" 1
92 1 8 LEU HA 1 8 LEU MD2 3.500 . 4.500 2.166 2.163 2.170 . 0 0 "[ . 1]" 1
93 1 14 ARG QB 1 14 ARG HE 3.500 . 4.500 3.460 3.445 3.477 . 0 0 "[ . 1]" 1
94 1 17 LEU H 1 17 LEU MD1 3.500 . 4.500 3.483 3.477 3.489 . 0 0 "[ . 1]" 1
95 1 11 LEU HA 1 11 LEU HG 3.500 . 4.500 2.715 2.306 3.126 . 0 0 "[ . 1]" 1
96 1 9 PRO HA 1 9 PRO QD 3.500 . 4.500 3.402 3.386 3.416 . 0 0 "[ . 1]" 1
97 1 8 LEU H 1 8 LEU MD2 3.500 . 4.500 3.836 3.804 3.857 . 0 0 "[ . 1]" 1
98 1 7 MET H 1 7 MET QG 3.500 . 4.500 4.225 4.123 4.316 . 0 0 "[ . 1]" 1
99 1 15 LEU H 1 15 LEU MD2 3.500 . 4.500 3.949 3.560 4.258 . 0 0 "[ . 1]" 1
100 1 14 ARG HA 1 14 ARG QD 3.500 . 4.500 2.551 2.506 2.585 . 0 0 "[ . 1]" 1
101 1 11 LEU H 1 11 LEU MD2 4.500 . 6.000 4.561 4.246 4.870 . 0 0 "[ . 1]" 1
102 1 1 ASP HA 1 1 ASP QB 4.500 . 6.000 2.329 2.193 2.427 . 0 0 "[ . 1]" 1
103 1 14 ARG HE 1 14 ARG QG 4.500 . 6.000 2.234 2.225 2.249 . 0 0 "[ . 1]" 1
104 1 11 LEU H 1 11 LEU HG 4.500 . 6.000 4.625 4.532 4.715 . 0 0 "[ . 1]" 1
105 1 18 ARG HA 1 18 ARG QD 4.500 . 6.000 3.455 2.239 4.126 . 0 0 "[ . 1]" 1
106 1 3 LEU HA 1 3 LEU MD1 4.500 . 6.000 2.632 2.115 3.818 . 0 0 "[ . 1]" 1
107 1 6 ARG HA 1 6 ARG QD 4.500 . 6.000 3.703 2.236 4.150 . 0 0 "[ . 1]" 1
108 1 4 LEU HA 1 4 LEU MD2 4.500 . 6.000 3.294 2.103 3.813 . 0 0 "[ . 1]" 1
109 1 8 LEU H 1 8 LEU MD1 4.500 . 6.000 4.003 3.983 4.017 . 0 0 "[ . 1]" 1
110 1 11 LEU H 1 11 LEU MD1 4.500 . 6.000 4.624 4.336 4.913 . 0 0 "[ . 1]" 1
111 1 17 LEU H 1 17 LEU MD2 4.500 . 6.000 3.602 3.587 3.622 . 0 0 "[ . 1]" 1
112 1 4 LEU HA 1 4 LEU MD1 4.500 . 6.000 2.619 2.108 3.804 . 0 0 "[ . 1]" 1
113 1 4 LEU H 1 4 LEU MD2 4.500 . 6.000 3.970 3.195 4.275 . 0 0 "[ . 1]" 1
114 1 3 LEU HA 1 3 LEU MD2 4.500 . 6.000 3.315 2.154 3.815 . 0 0 "[ . 1]" 1
115 1 8 LEU HA 1 8 LEU MD1 4.500 . 6.000 3.843 3.839 3.846 . 0 0 "[ . 1]" 1
116 1 22 ASP HA 1 22 ASP QB 4.500 . 6.000 2.263 2.187 2.418 . 0 0 "[ . 1]" 1
117 1 6 ARG H 1 6 ARG QD 4.500 . 6.000 4.537 3.866 4.932 . 0 0 "[ . 1]" 1
118 1 4 LEU H 1 4 LEU MD1 4.500 . 6.000 3.895 3.537 4.048 . 0 0 "[ . 1]" 1
119 1 15 LEU H 1 15 LEU MD1 4.500 . 6.000 3.653 2.288 4.059 . 0 0 "[ . 1]" 1
120 1 21 MET HA 1 21 MET QG 4.500 . 6.000 2.683 2.344 3.321 . 0 0 "[ . 1]" 1
121 1 18 ARG QB 1 18 ARG HE 4.500 . 6.000 3.289 2.181 4.019 . 0 0 "[ . 1]" 1
122 1 7 MET HA 1 7 MET QG 4.500 . 6.000 2.495 2.293 2.806 . 0 0 "[ . 1]" 1
123 1 18 ARG HE 1 18 ARG QG 4.500 . 6.000 2.397 2.252 3.231 . 0 0 "[ . 1]" 1
124 1 10 GLN HE21 1 10 GLN QG 4.500 . 6.000 2.237 2.204 2.360 . 0 0 "[ . 1]" 1
125 1 22 ASP H 1 22 ASP QB 4.500 . 6.000 2.798 2.305 3.157 . 0 0 "[ . 1]" 1
126 1 18 ARG HA 1 18 ARG HE 4.500 . 6.000 4.540 3.582 4.804 . 0 0 "[ . 1]" 1
127 1 21 MET H 1 21 MET QG 4.500 . 6.000 3.387 1.929 4.247 0.071 2 0 "[ . 1]" 1
128 1 3 LEU H 1 3 LEU MD1 4.500 . 6.000 3.249 1.896 4.044 0.104 5 0 "[ . 1]" 1
129 1 2 THR HA 1 3 LEU H 2.500 . 3.500 2.681 2.200 3.395 . 0 0 "[ . 1]" 1
130 1 13 CYS H 1 14 ARG H 2.500 . 3.500 2.499 2.482 2.547 . 0 0 "[ . 1]" 1
131 1 7 MET H 1 8 LEU H 2.500 . 3.500 1.992 1.826 2.369 0.174 7 0 "[ . 1]" 1
132 1 14 ARG H 1 15 LEU H 2.500 . 3.500 2.791 2.754 2.834 . 0 0 "[ . 1]" 1
133 1 12 VAL H 1 13 CYS H 2.500 . 3.500 2.672 2.650 2.689 . 0 0 "[ . 1]" 1
134 1 10 GLN H 1 11 LEU H 2.500 . 3.500 2.967 2.928 3.097 . 0 0 "[ . 1]" 1
135 1 11 LEU H 1 12 VAL H 2.500 . 3.500 2.649 2.589 2.755 . 0 0 "[ . 1]" 1
136 1 1 ASP HA 1 2 THR H 2.500 . 3.500 2.992 2.159 3.514 0.014 4 0 "[ . 1]" 1
137 1 14 ARG HA 1 15 LEU H 2.500 . 3.500 3.558 3.552 3.564 0.064 1 0 "[ . 1]" 1
138 1 12 VAL HB 1 13 CYS H 2.500 . 3.500 2.398 2.387 2.405 . 0 0 "[ . 1]" 1
139 1 15 LEU H 1 16 VAL H 2.500 . 3.500 2.594 2.579 2.611 . 0 0 "[ . 1]" 1
140 1 16 VAL H 1 17 LEU H 2.500 . 3.500 2.781 2.762 2.790 . 0 0 "[ . 1]" 1
141 1 17 LEU HA 1 18 ARG H 3.500 . 4.500 3.535 3.530 3.540 . 0 0 "[ . 1]" 1
142 1 8 LEU H 1 9 PRO QD 3.500 . 4.500 2.628 2.586 2.657 . 0 0 "[ . 1]" 1
143 1 3 LEU H 1 4 LEU H 3.500 . 4.500 2.653 2.626 2.685 . 0 0 "[ . 1]" 1
144 1 16 VAL HB 1 17 LEU H 3.500 . 4.500 2.556 2.528 2.594 . 0 0 "[ . 1]" 1
145 1 19 CYS H 1 20 SER H 3.500 . 4.500 2.754 2.744 2.794 . 0 0 "[ . 1]" 1
146 1 18 ARG H 1 19 CYS H 3.500 . 4.500 2.608 2.597 2.615 . 0 0 "[ . 1]" 1
147 1 5 GLY H 1 6 ARG H 3.500 . 4.500 2.573 2.538 2.614 . 0 0 "[ . 1]" 1
148 1 20 SER H 1 21 MET H 3.500 . 4.500 2.709 2.641 2.864 . 0 0 "[ . 1]" 1
149 1 14 ARG QB 1 15 LEU H 3.500 . 4.500 2.383 2.366 2.397 . 0 0 "[ . 1]" 1
150 1 4 LEU HA 1 5 GLY H 3.500 . 4.500 3.512 3.343 3.552 . 0 0 "[ . 1]" 1
151 1 7 MET HA 1 8 LEU H 3.500 . 4.500 3.556 3.540 3.588 . 0 0 "[ . 1]" 1
152 1 3 LEU HA 1 4 LEU H 3.500 . 4.500 3.544 3.536 3.558 . 0 0 "[ . 1]" 1
153 1 9 PRO QB 1 10 GLN H 3.500 . 4.500 3.406 3.289 3.445 . 0 0 "[ . 1]" 1
154 1 18 ARG QB 1 19 CYS H 3.500 . 4.500 2.618 2.588 2.670 . 0 0 "[ . 1]" 1
155 1 11 LEU QB 1 12 VAL H 3.500 . 4.500 2.042 1.987 2.123 0.013 1 0 "[ . 1]" 1
156 1 6 ARG QB 1 7 MET H 3.500 . 4.500 3.807 3.743 3.846 . 0 0 "[ . 1]" 1
157 1 13 CYS HA 1 14 ARG H 3.500 . 4.500 3.519 3.514 3.527 . 0 0 "[ . 1]" 1
158 1 10 GLN QB 1 11 LEU H 3.500 . 4.500 3.957 3.847 4.044 . 0 0 "[ . 1]" 1
159 1 7 MET QB 1 8 LEU H 3.500 . 4.500 2.425 2.080 2.685 . 0 0 "[ . 1]" 1
160 1 5 GLY QA 1 6 ARG H 3.500 . 4.500 2.841 2.808 2.869 . 0 0 "[ . 1]" 1
161 1 18 ARG HA 1 19 CYS H 3.500 . 4.500 3.521 3.518 3.524 . 0 0 "[ . 1]" 1
162 1 13 CYS QB 1 14 ARG H 3.500 . 4.500 2.599 2.583 2.615 . 0 0 "[ . 1]" 1
163 1 17 LEU QB 1 18 ARG H 3.500 . 4.500 2.531 2.509 2.542 . 0 0 "[ . 1]" 1
164 1 21 MET H 1 22 ASP H 3.500 . 4.500 4.133 2.398 4.587 0.087 2 0 "[ . 1]" 1
165 1 12 VAL HB 1 13 CYS HA 3.500 . 4.500 4.404 4.386 4.427 . 0 0 "[ . 1]" 1
166 1 2 THR H 1 3 LEU H 3.500 . 4.500 3.871 2.349 4.584 0.084 3 0 "[ . 1]" 1
167 1 15 LEU QB 1 16 VAL H 3.500 . 4.500 2.502 2.446 2.660 . 0 0 "[ . 1]" 1
168 1 10 GLN HA 1 11 LEU H 3.500 . 4.500 2.779 2.687 2.811 . 0 0 "[ . 1]" 1
169 1 11 LEU HA 1 12 VAL H 3.500 . 4.500 3.606 3.602 3.610 . 0 0 "[ . 1]" 1
170 1 12 VAL HA 1 13 CYS H 3.500 . 4.500 3.549 3.544 3.553 . 0 0 "[ . 1]" 1
171 1 12 VAL QG 1 13 CYS H 3.500 . 4.500 2.971 2.964 2.989 . 0 0 "[ . 1]" 1
172 1 9 PRO QG 1 10 GLN H 3.500 . 4.500 2.578 2.417 2.639 . 0 0 "[ . 1]" 1
173 1 16 VAL QG 1 17 LEU H 3.500 . 4.500 3.002 2.984 3.030 . 0 0 "[ . 1]" 1
174 1 15 LEU HA 1 16 VAL H 3.500 . 4.500 3.529 3.524 3.534 . 0 0 "[ . 1]" 1
175 1 19 CYS HA 1 20 SER H 3.500 . 4.500 3.563 3.557 3.576 . 0 0 "[ . 1]" 1
176 1 15 LEU H 1 16 VAL HB 3.500 . 4.500 4.590 4.584 4.601 0.101 10 0 "[ . 1]" 1
177 1 7 MET H 1 8 LEU HA 3.500 . 4.500 4.344 4.310 4.393 . 0 0 "[ . 1]" 1
178 1 17 LEU H 1 18 ARG QB 3.500 . 4.500 4.562 4.533 4.592 0.092 2 0 "[ . 1]" 1
179 1 16 VAL HA 1 17 LEU H 3.500 . 4.500 3.583 3.579 3.585 . 0 0 "[ . 1]" 1
180 1 12 VAL MG2 1 13 CYS H 3.500 . 4.500 3.824 3.814 3.831 . 0 0 "[ . 1]" 1
181 1 20 SER HA 1 21 MET H 3.500 . 4.500 3.545 3.517 3.570 . 0 0 "[ . 1]" 1
182 1 21 MET HA 1 22 ASP H 3.500 . 4.500 2.358 2.194 3.375 . 0 0 "[ . 1]" 1
183 1 4 LEU MD2 1 5 GLY H 3.500 . 4.500 4.379 4.171 4.675 0.175 8 0 "[ . 1]" 1
184 1 1 ASP QB 1 2 THR H 4.500 . 6.000 3.095 2.001 3.902 . 0 0 "[ . 1]" 1
185 1 11 LEU MD1 1 12 VAL H 4.500 . 6.000 4.091 4.046 4.151 . 0 0 "[ . 1]" 1
186 1 12 VAL H 1 13 CYS HA 4.500 . 6.000 5.287 5.272 5.298 . 0 0 "[ . 1]" 1
187 1 19 CYS QB 1 20 SER H 4.500 . 6.000 2.405 2.393 2.420 . 0 0 "[ . 1]" 1
188 1 15 LEU H 1 16 VAL QG 4.500 . 6.000 4.130 4.111 4.153 . 0 0 "[ . 1]" 1
189 1 7 MET H 1 8 LEU MD2 4.500 . 6.000 5.088 5.031 5.185 . 0 0 "[ . 1]" 1
190 1 8 LEU HA 1 9 PRO QD 4.500 . 6.000 2.265 2.259 2.277 . 0 0 "[ . 1]" 1
191 1 2 THR HG1 1 3 LEU H 4.500 . 6.000 3.257 2.056 3.611 . 0 0 "[ . 1]" 1
192 1 10 GLN QG 1 11 LEU H 4.500 . 6.000 4.129 3.795 4.673 . 0 0 "[ . 1]" 1
193 1 15 LEU H 1 16 VAL HA 4.500 . 6.000 5.227 5.212 5.241 . 0 0 "[ . 1]" 1
194 1 10 GLN QB 1 11 LEU HA 4.500 . 6.000 4.673 4.521 4.829 . 0 0 "[ . 1]" 1
195 1 16 VAL HB 1 17 LEU HA 4.500 . 6.000 4.475 4.463 4.480 . 0 0 "[ . 1]" 1
196 1 11 LEU H 1 12 VAL MG2 4.500 . 6.000 4.600 4.543 4.703 . 0 0 "[ . 1]" 1
197 1 17 LEU H 1 18 ARG QG 4.500 . 6.000 4.484 4.429 4.534 . 0 0 "[ . 1]" 1
198 1 15 LEU HG 1 16 VAL H 4.500 . 6.000 4.049 3.604 5.020 . 0 0 "[ . 1]" 1
199 1 13 CYS HG 1 14 ARG H 4.500 . 6.000 4.657 4.582 4.697 . 0 0 "[ . 1]" 1
200 1 12 VAL H 1 13 CYS HG 4.500 . 6.000 5.063 4.876 5.140 . 0 0 "[ . 1]" 1
201 1 20 SER QB 1 21 MET H 4.500 . 6.000 2.658 1.985 3.478 0.015 2 0 "[ . 1]" 1
202 1 6 ARG QD 1 7 MET H 4.500 . 6.000 5.696 4.911 5.955 . 0 0 "[ . 1]" 1
203 1 8 LEU H 1 9 PRO QB 4.500 . 6.000 4.596 4.572 4.630 . 0 0 "[ . 1]" 1
204 1 11 LEU H 1 12 VAL HA 4.500 . 6.000 4.725 4.703 4.746 . 0 0 "[ . 1]" 1
205 1 16 VAL QG 1 17 LEU HA 4.500 . 6.000 3.183 3.169 3.191 . 0 0 "[ . 1]" 1
206 1 15 LEU MD1 1 16 VAL H 4.500 . 6.000 4.373 4.137 4.455 . 0 0 "[ . 1]" 1
207 1 14 ARG QD 1 15 LEU H 4.500 . 6.000 4.983 4.965 5.002 . 0 0 "[ . 1]" 1
208 1 15 LEU HA 1 16 VAL QG 4.500 . 6.000 4.763 4.756 4.772 . 0 0 "[ . 1]" 1
209 1 7 MET QG 1 8 LEU H 4.500 . 6.000 3.713 3.534 3.851 . 0 0 "[ . 1]" 1
210 1 12 VAL H 1 13 CYS QB 4.500 . 6.000 4.562 4.539 4.582 . 0 0 "[ . 1]" 1
211 1 15 LEU HA 1 18 ARG QB 3.500 . 4.500 2.673 2.521 2.811 . 0 0 "[ . 1]" 1
212 1 13 CYS H 1 16 VAL HB 3.500 . 4.500 4.685 4.656 4.706 0.206 8 0 "[ . 1]" 1
213 1 13 CYS HA 1 16 VAL HB 3.500 . 4.500 2.298 2.276 2.314 . 0 0 "[ . 1]" 1
214 1 16 VAL H 1 19 CYS H 3.500 . 4.500 4.501 4.480 4.513 0.013 2 0 "[ . 1]" 1
215 1 10 GLN HA 1 13 CYS QB 3.500 . 4.500 4.347 4.282 4.384 . 0 0 "[ . 1]" 1
216 1 8 LEU HA 1 11 LEU H 3.500 . 4.500 4.670 4.647 4.735 0.235 6 0 "[ . 1]" 1
217 1 14 ARG HA 1 17 LEU QB 3.500 . 4.500 2.992 2.955 3.025 . 0 0 "[ . 1]" 1
218 1 16 VAL HA 1 19 CYS QB 3.500 . 4.500 2.445 2.373 2.500 . 0 0 "[ . 1]" 1
219 1 12 VAL HA 1 15 LEU H 3.500 . 4.500 3.739 3.668 3.829 . 0 0 "[ . 1]" 1
220 1 12 VAL HA 1 15 LEU QB 3.500 . 4.500 3.144 3.001 3.273 . 0 0 "[ . 1]" 1
221 1 11 LEU HA 1 14 ARG H 3.500 . 4.500 3.789 3.743 3.880 . 0 0 "[ . 1]" 1
222 1 14 ARG HA 1 17 LEU H 3.500 . 4.500 3.779 3.752 3.807 . 0 0 "[ . 1]" 1
223 1 13 CYS HA 1 16 VAL QG 3.500 . 4.500 3.082 3.044 3.120 . 0 0 "[ . 1]" 1
224 1 16 VAL QG 1 19 CYS H 3.500 . 4.500 4.267 4.236 4.277 . 0 0 "[ . 1]" 1
225 1 13 CYS HA 1 16 VAL H 3.500 . 4.500 3.475 3.445 3.511 . 0 0 "[ . 1]" 1
226 1 14 ARG HA 1 17 LEU HG 3.500 . 4.500 4.412 4.364 4.462 . 0 0 "[ . 1]" 1
227 1 12 VAL HA 1 16 VAL H 3.500 . 4.500 4.013 3.906 4.104 . 0 0 "[ . 1]" 1
228 1 13 CYS HA 1 17 LEU H 3.500 . 4.500 3.468 3.377 3.525 . 0 0 "[ . 1]" 1
229 1 4 LEU HA 1 7 MET H 3.500 . 4.500 4.231 3.552 4.534 0.034 3 0 "[ . 1]" 1
230 1 16 VAL HA 1 19 CYS H 3.500 . 4.500 3.395 3.348 3.412 . 0 0 "[ . 1]" 1
231 1 17 LEU HA 1 20 SER H 3.500 . 4.500 3.546 3.507 3.588 . 0 0 "[ . 1]" 1
232 1 3 LEU HA 1 6 ARG H 3.500 . 4.500 3.586 3.366 4.210 . 0 0 "[ . 1]" 1
233 1 14 ARG HA 1 18 ARG H 4.500 . 6.000 3.940 3.864 4.013 . 0 0 "[ . 1]" 1
234 1 11 LEU H 1 14 ARG QB 4.500 . 6.000 2.706 2.535 2.814 . 0 0 "[ . 1]" 1
235 1 8 LEU HA 1 12 VAL H 4.500 . 6.000 4.147 4.085 4.264 . 0 0 "[ . 1]" 1
236 1 4 LEU MD2 1 7 MET H 4.500 . 6.000 5.724 4.774 6.136 0.136 10 0 "[ . 1]" 1
237 1 3 LEU HA 1 6 ARG QB 4.500 . 6.000 2.962 2.327 4.375 . 0 0 "[ . 1]" 1
238 1 4 LEU HA 1 8 LEU H 4.500 . 6.000 4.154 3.155 4.694 . 0 0 "[ . 1]" 1
239 1 13 CYS QB 1 15 LEU H 4.500 . 6.000 4.861 4.830 4.905 . 0 0 "[ . 1]" 1
240 1 4 LEU HA 1 7 MET QB 4.500 . 6.000 2.969 2.299 3.502 . 0 0 "[ . 1]" 1
241 1 10 GLN H 1 12 VAL H 4.500 . 6.000 4.474 4.397 4.643 . 0 0 "[ . 1]" 1
242 1 12 VAL MG2 1 15 LEU H 4.500 . 6.000 5.292 5.222 5.391 . 0 0 "[ . 1]" 1
243 1 12 VAL H 1 15 LEU QB 4.500 . 6.000 5.068 4.858 5.283 . 0 0 "[ . 1]" 1
244 1 7 MET H 1 9 PRO QD 4.500 . 6.000 2.340 2.118 2.491 . 0 0 "[ . 1]" 1
245 1 2 THR H 1 5 GLY H 4.500 . 6.000 4.259 3.761 5.099 . 0 0 "[ . 1]" 1
246 1 16 VAL HB 1 18 ARG H 4.500 . 6.000 4.967 4.909 5.015 . 0 0 "[ . 1]" 1
247 1 14 ARG H 1 16 VAL H 4.500 . 6.000 4.091 4.069 4.110 . 0 0 "[ . 1]" 1
248 1 2 THR H 1 5 GLY QA 4.500 . 6.000 4.295 3.349 6.007 0.007 1 0 "[ . 1]" 1
249 1 9 PRO QD 1 11 LEU H 4.500 . 6.000 4.856 4.817 4.917 . 0 0 "[ . 1]" 1
250 1 3 LEU H 1 5 GLY H 4.500 . 6.000 4.060 3.842 4.185 . 0 0 "[ . 1]" 1
251 1 15 LEU H 1 19 CYS QB 4.500 . 6.000 6.041 6.011 6.057 0.057 7 0 "[ . 1]" 1
252 1 12 VAL HB 1 14 ARG H 4.500 . 6.000 4.684 4.663 4.736 . 0 0 "[ . 1]" 1
253 1 12 VAL H 1 14 ARG QB 4.500 . 6.000 4.399 4.364 4.504 . 0 0 "[ . 1]" 1
254 1 18 ARG HA 1 21 MET H 4.500 . 6.000 3.605 3.432 4.615 . 0 0 "[ . 1]" 1
255 1 18 ARG H 1 20 SER H 4.500 . 6.000 4.289 4.255 4.352 . 0 0 "[ . 1]" 1
256 1 14 ARG H 1 16 VAL HB 4.500 . 6.000 4.877 4.856 4.902 . 0 0 "[ . 1]" 1
257 1 14 ARG HA 1 16 VAL H 4.500 . 6.000 4.613 4.559 4.667 . 0 0 "[ . 1]" 1
258 1 16 VAL QG 1 18 ARG H 4.500 . 6.000 4.550 4.522 4.577 . 0 0 "[ . 1]" 1
259 1 16 VAL HA 1 18 ARG H 4.500 . 6.000 4.512 4.485 4.557 . 0 0 "[ . 1]" 1
260 1 14 ARG QB 1 16 VAL H 4.500 . 6.000 4.617 4.584 4.643 . 0 0 "[ . 1]" 1
261 1 12 VAL HA 1 14 ARG H 4.500 . 6.000 4.447 4.411 4.467 . 0 0 "[ . 1]" 1
262 1 2 THR HG1 1 5 GLY H 4.500 . 6.000 3.084 1.943 4.871 0.057 2 0 "[ . 1]" 1
263 1 10 GLN HA 1 14 ARG QB 4.500 . 6.000 2.500 2.304 2.627 . 0 0 "[ . 1]" 1
264 1 16 VAL H 1 18 ARG QB 4.500 . 6.000 4.884 4.777 4.975 . 0 0 "[ . 1]" 1
265 1 14 ARG HA 1 18 ARG QG 4.500 . 6.000 3.633 3.463 3.773 . 0 0 "[ . 1]" 1
266 1 17 LEU H 1 20 SER H 4.500 . 6.000 4.796 4.761 4.843 . 0 0 "[ . 1]" 1
267 1 17 LEU HA 1 21 MET H 4.500 . 6.000 4.099 3.273 4.300 . 0 0 "[ . 1]" 1
268 1 16 VAL H 1 18 ARG QG 4.500 . 6.000 5.543 5.313 5.670 . 0 0 "[ . 1]" 1
269 1 18 ARG HA 1 22 ASP H 4.500 . 6.000 5.177 4.148 5.504 . 0 0 "[ . 1]" 1
270 1 13 CYS QB 1 17 LEU H 4.500 . 6.000 4.196 4.161 4.221 . 0 0 "[ . 1]" 1
271 1 14 ARG HA 1 16 VAL QG 4.500 . 6.000 5.488 5.453 5.529 . 0 0 "[ . 1]" 1
272 1 12 VAL QG 1 14 ARG HA 4.500 . 6.000 6.247 6.236 6.259 0.259 1 0 "[ . 1]" 1
273 1 10 GLN QB 1 14 ARG H 4.500 . 6.000 5.425 5.380 5.469 . 0 0 "[ . 1]" 1
274 1 19 CYS H 1 21 MET H 4.500 . 6.000 4.200 3.999 4.931 . 0 0 "[ . 1]" 1
275 1 14 ARG HA 1 16 VAL HB 4.500 . 6.000 5.469 5.417 5.535 . 0 0 "[ . 1]" 1
276 1 2 THR HG1 1 4 LEU H 4.500 . 6.000 3.773 1.992 5.190 0.008 5 0 "[ . 1]" 1
277 1 14 ARG H 1 16 VAL QG 4.500 . 6.000 4.915 4.892 4.939 . 0 0 "[ . 1]" 1
278 1 16 VAL QG 1 18 ARG HA 4.500 . 6.000 6.204 6.194 6.207 0.207 9 0 "[ . 1]" 1
279 1 2 THR H 1 6 ARG H 4.500 . 6.000 5.468 4.370 6.120 0.120 1 0 "[ . 1]" 1
280 1 16 VAL HA 1 20 SER H 4.500 . 6.000 4.000 3.948 4.061 . 0 0 "[ . 1]" 1
281 1 10 GLN QB 1 14 ARG HA 4.500 . 6.000 6.181 6.145 6.259 0.259 6 0 "[ . 1]" 1
282 1 11 LEU H 1 13 CYS QB 4.500 . 6.000 3.501 3.446 3.524 . 0 0 "[ . 1]" 1
283 1 12 VAL MG2 1 14 ARG H 4.500 . 6.000 5.233 5.212 5.271 . 0 0 "[ . 1]" 1
284 1 13 CYS HG 1 17 LEU H 4.500 . 6.000 6.061 6.028 6.145 0.145 10 0 "[ . 1]" 1
285 1 19 CYS HA 1 21 MET H 4.500 . 6.000 4.600 4.270 5.816 . 0 0 "[ . 1]" 1
286 1 14 ARG QG 1 16 VAL H 4.500 . 6.000 5.339 5.294 5.375 . 0 0 "[ . 1]" 1
287 1 13 CYS HG 1 16 VAL H 4.500 . 6.000 5.864 5.831 5.968 . 0 0 "[ . 1]" 1
288 1 14 ARG HE 1 17 LEU HA 4.500 . 6.000 6.023 6.006 6.042 0.042 10 0 "[ . 1]" 1
289 1 18 ARG H 1 21 MET H 4.500 . 6.000 4.840 4.746 5.244 . 0 0 "[ . 1]" 1
290 1 3 LEU H 1 6 ARG H 4.500 . 6.000 4.938 4.576 5.783 . 0 0 "[ . 1]" 1
291 1 14 ARG HE 1 17 LEU HG 4.500 . 6.000 5.588 5.540 5.633 . 0 0 "[ . 1]" 1
292 1 5 GLY H 1 13 CYS HG 4.500 . 6.000 4.425 4.211 4.842 . 0 0 "[ . 1]" 1
293 1 5 GLY H 1 13 CYS QB 4.500 . 6.000 6.096 6.061 6.144 0.144 6 0 "[ . 1]" 1
294 1 7 MET H 1 13 CYS HG 4.500 . 6.000 6.039 6.017 6.098 0.098 10 0 "[ . 1]" 1
295 1 13 CYS QB 1 18 ARG H 4.500 . 6.000 6.059 6.018 6.111 0.111 3 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 43
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 57.990
_Distance_constraint_stats_list.Viol_max 0.284
_Distance_constraint_stats_list.Viol_rms 0.0480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0135
_Distance_constraint_stats_list.Viol_average_violations_only 0.1318
_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 2 THR 1.447 0.234 2 0 "[ . 1]"
1 3 LEU 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 2.650 0.236 8 0 "[ . 1]"
1 5 GLY 0.097 0.025 4 0 "[ . 1]"
1 6 ARG 5.101 0.284 6 0 "[ . 1]"
1 7 MET 2.026 0.234 2 0 "[ . 1]"
1 8 LEU 0.000 0.000 . 0 "[ . 1]"
1 9 PRO 1.703 0.284 6 0 "[ . 1]"
1 10 GLN 1.350 0.234 2 0 "[ . 1]"
1 11 LEU 0.348 0.192 8 0 "[ . 1]"
1 12 VAL 1.703 0.284 6 0 "[ . 1]"
1 14 ARG 2.048 0.236 8 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 18 ARG 0.000 0.000 . 0 "[ . 1]"
1 20 SER 0.000 0.000 . 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 3 LEU H 1 3 LEU QB 2.500 . 3.500 2.224 2.071 2.297 . 0 0 "[ . 1]" 2
2 1 8 LEU H 1 8 LEU QB 2.500 . 3.500 2.449 2.431 2.459 . 0 0 "[ . 1]" 2
3 1 4 LEU H 1 4 LEU QB 2.500 . 3.500 2.176 1.988 2.254 0.012 2 0 "[ . 1]" 2
4 1 4 LEU HA 1 4 LEU QB 3.500 . 4.500 2.285 2.279 2.288 . 0 0 "[ . 1]" 2
5 1 8 LEU HA 1 8 LEU QB 3.500 . 4.500 2.275 2.274 2.277 . 0 0 "[ . 1]" 2
6 1 3 LEU HA 1 3 LEU QB 3.500 . 4.500 2.250 2.120 2.404 . 0 0 "[ . 1]" 2
7 1 11 LEU HA 1 11 LEU QB 3.500 . 4.500 2.207 2.125 2.285 . 0 0 "[ . 1]" 2
8 1 5 GLY QA 1 8 LEU H 3.500 . 4.500 2.530 2.420 2.601 . 0 0 "[ . 1]" 2
9 1 6 ARG HA 1 7 MET H 3.500 . 4.500 2.895 2.837 2.962 . 0 0 "[ . 1]" 2
10 1 15 LEU MD2 1 18 ARG H 4.500 . 6.000 4.322 4.202 4.399 . 0 0 "[ . 1]" 2
11 1 15 LEU MD2 1 16 VAL H 4.500 . 6.000 4.250 4.083 4.411 . 0 0 "[ . 1]" 2
12 1 9 PRO QB 1 10 GLN HA 4.500 . 6.000 3.894 3.864 3.907 . 0 0 "[ . 1]" 2
13 1 3 LEU QB 1 4 LEU H 2.500 . 3.500 2.543 2.428 2.665 . 0 0 "[ . 1]" 2
14 1 6 ARG H 1 9 PRO QD 3.500 . 4.500 2.542 2.491 2.581 . 0 0 "[ . 1]" 2
15 1 8 LEU QB 1 9 PRO QD 3.500 . 4.500 3.583 3.576 3.587 . 0 0 "[ . 1]" 2
16 1 4 LEU QB 1 5 GLY H 3.500 . 4.500 2.577 2.362 3.126 . 0 0 "[ . 1]" 2
17 1 8 LEU QB 1 9 PRO QG 4.500 . 6.000 5.052 5.045 5.058 . 0 0 "[ . 1]" 2
18 1 4 LEU QB 1 7 MET H 3.500 . 4.500 4.451 4.186 4.546 0.046 1 0 "[ . 1]" 2
19 1 14 ARG HA 1 15 LEU MD2 3.500 . 4.500 3.103 3.056 3.159 . 0 0 "[ . 1]" 2
20 1 3 LEU QB 1 6 ARG H 4.500 . 6.000 4.433 4.311 4.589 . 0 0 "[ . 1]" 2
21 1 5 GLY QA 1 7 MET H 4.500 . 6.000 3.258 3.042 3.584 . 0 0 "[ . 1]" 2
22 1 4 LEU QB 1 6 ARG HA 4.500 . 6.000 6.205 6.174 6.236 0.236 8 0 "[ . 1]" 2
23 1 4 LEU MD1 1 7 MET H 4.500 . 6.000 4.991 4.406 6.192 0.192 8 0 "[ . 1]" 2
24 1 3 LEU MD2 1 6 ARG HA 4.500 . 6.000 5.521 5.033 5.940 . 0 0 "[ . 1]" 2
25 1 11 LEU MD2 1 14 ARG H 4.500 . 6.000 4.376 4.212 4.530 . 0 0 "[ . 1]" 2
26 1 6 ARG QD 1 14 ARG H 4.500 . 6.000 4.188 4.125 4.234 . 0 0 "[ . 1]" 2
27 1 4 LEU QB 1 8 LEU HA 4.500 . 6.000 5.583 4.977 5.844 . 0 0 "[ . 1]" 2
28 1 11 LEU MD1 1 14 ARG H 4.500 . 6.000 4.059 3.987 4.155 . 0 0 "[ . 1]" 2
29 1 4 LEU QB 1 8 LEU HA 4.500 . 6.000 5.662 5.008 5.945 . 0 0 "[ . 1]" 2
30 1 4 LEU QB 1 6 ARG H 4.500 . 6.000 4.119 4.035 4.219 . 0 0 "[ . 1]" 2
31 1 5 GLY QA 1 11 LEU H 4.500 . 6.000 4.655 4.607 4.714 . 0 0 "[ . 1]" 2
32 1 6 ARG H 1 7 MET H 2.500 . 3.500 2.872 2.624 3.020 . 0 0 "[ . 1]" 2
33 1 5 GLY QA 1 6 ARG H 3.500 . 4.500 2.370 2.330 2.397 . 0 0 "[ . 1]" 2
34 1 2 THR HA 1 4 LEU H 3.500 . 4.500 4.276 4.084 4.445 . 0 0 "[ . 1]" 2
35 1 6 ARG H 1 8 LEU H 3.500 . 4.500 4.075 3.841 4.328 . 0 0 "[ . 1]" 2
36 1 2 THR HA 1 6 ARG H 3.500 . 4.500 4.502 4.019 4.734 0.234 2 0 "[ . 1]" 2
37 1 2 THR HA 1 5 GLY H 3.500 . 4.500 4.095 3.096 4.525 0.025 4 0 "[ . 1]" 2
38 1 6 ARG HA 1 8 LEU H 3.500 . 4.500 4.064 4.016 4.187 . 0 0 "[ . 1]" 2
39 1 5 GLY QA 1 7 MET H 4.500 . 6.000 2.284 2.094 2.384 . 0 0 "[ . 1]" 2
40 1 6 ARG H 1 8 LEU HA 4.500 . 6.000 3.243 3.185 3.388 . 0 0 "[ . 1]" 2
41 1 6 ARG HA 1 12 VAL H 3.500 . 4.500 4.670 4.590 4.784 0.284 6 0 "[ . 1]" 2
42 1 9 PRO QB 1 14 ARG H 3.500 . 4.500 4.356 4.325 4.393 . 0 0 "[ . 1]" 2
43 1 6 ARG HA 1 11 LEU H 4.500 . 6.000 3.824 3.778 3.921 . 0 0 "[ . 1]" 2
stop_
save_
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