NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372093 |
1d1r   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d1r
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 273
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 63.496
_Distance_constraint_stats_list.Viol_max 0.212
_Distance_constraint_stats_list.Viol_rms 0.0077
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0512
_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 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.216 0.091 14 0 "[ . 1 . 2]"
1 33 VAL 0.399 0.130 18 0 "[ . 1 . 2]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.478 0.194 2 0 "[ . 1 . 2]"
1 36 GLN 0.302 0.102 13 0 "[ . 1 . 2]"
1 37 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLN 0.290 0.145 9 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 VAL 0.002 0.002 18 0 "[ . 1 . 2]"
1 48 CYS 0.002 0.002 18 0 "[ . 1 . 2]"
1 49 LEU 0.360 0.145 9 0 "[ . 1 . 2]"
1 50 ILE 0.144 0.074 10 0 "[ . 1 . 2]"
1 51 THR 0.014 0.011 19 0 "[ . 1 . 2]"
1 52 GLY 0.003 0.003 5 0 "[ . 1 . 2]"
1 53 VAL 0.024 0.024 2 0 "[ . 1 . 2]"
1 54 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 LEU 0.159 0.085 2 0 "[ . 1 . 2]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 GLU 0.074 0.074 17 0 "[ . 1 . 2]"
1 60 LEU 0.148 0.085 2 0 "[ . 1 . 2]"
1 61 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 ALA 0.744 0.212 18 0 "[ . 1 . 2]"
1 65 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 LEU 0.286 0.081 6 0 "[ . 1 . 2]"
1 68 LYS 0.007 0.007 15 0 "[ . 1 . 2]"
1 69 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 LYS 0.038 0.036 4 0 "[ . 1 . 2]"
1 71 CYS 0.007 0.007 15 0 "[ . 1 . 2]"
1 72 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ALA 0.007 0.004 17 0 "[ . 1 . 2]"
1 77 VAL 0.714 0.212 18 0 "[ . 1 . 2]"
1 78 LYS 0.038 0.030 6 0 "[ . 1 . 2]"
1 79 ASP 0.077 0.030 6 0 "[ . 1 . 2]"
1 80 GLY 0.055 0.021 1 0 "[ . 1 . 2]"
1 81 VAL 0.011 0.011 19 0 "[ . 1 . 2]"
1 82 ILE 0.029 0.023 3 0 "[ . 1 . 2]"
1 83 GLU 0.077 0.070 3 0 "[ . 1 . 2]"
1 84 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 LYS 0.002 0.002 3 0 "[ . 1 . 2]"
1 89 ARG 0.002 0.002 3 0 "[ . 1 . 2]"
1 90 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 LYS 0.085 0.085 2 0 "[ . 1 . 2]"
1 94 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 LEU 0.224 0.081 6 0 "[ . 1 . 2]"
1 96 LEU 0.477 0.194 2 0 "[ . 1 . 2]"
1 97 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 MET 0.255 0.130 18 0 "[ . 1 . 2]"
1 102 LYS 0.216 0.091 14 0 "[ . 1 . 2]"
1 103 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 LYS 0.001 0.001 9 0 "[ . 1 . 2]"
1 105 LEU 0.085 0.085 2 0 "[ . 1 . 2]"
1 106 ALA 0.302 0.102 13 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 34 ARG HA 1 104 LYS H 1.800 . 3.500 2.604 2.287 3.312 . 0 0 "[ . 1 . 2]" 1
2 1 37 ARG HA 1 49 LEU H 1.800 . 4.000 3.519 2.784 3.988 . 0 0 "[ . 1 . 2]" 1
3 1 47 VAL HA 1 86 GLY H 1.800 . 4.000 2.921 2.243 3.605 . 0 0 "[ . 1 . 2]" 1
4 1 38 GLN H 1 48 CYS HA 1.800 . 4.000 3.684 3.412 3.912 . 0 0 "[ . 1 . 2]" 1
5 1 77 VAL HA 1 83 GLU H 1.800 . 4.000 3.455 2.905 3.995 . 0 0 "[ . 1 . 2]" 1
6 1 48 CYS H 1 85 GLN HA 1.800 . 4.000 3.111 2.175 3.743 . 0 0 "[ . 1 . 2]" 1
7 1 97 GLU HA 1 101 MET H 1.800 . 4.000 3.757 3.170 3.990 . 0 0 "[ . 1 . 2]" 1
8 1 33 VAL H 1 103 VAL HA 1.800 . 3.500 3.178 2.243 3.498 . 0 0 "[ . 1 . 2]" 1
9 1 35 ILE H 1 105 LEU HA 1.800 . 4.000 3.824 3.353 4.001 0.001 9 0 "[ . 1 . 2]" 1
10 1 31 GLY QA 1 32 VAL H 1.800 . 4.000 2.214 2.161 2.556 . 0 0 "[ . 1 . 2]" 1
11 1 32 VAL HA 1 33 VAL H 1.800 . 2.500 2.242 2.190 2.322 . 0 0 "[ . 1 . 2]" 1
12 1 33 VAL HA 1 34 ARG H 1.800 . 2.500 2.302 2.192 2.442 . 0 0 "[ . 1 . 2]" 1
13 1 34 ARG HA 1 35 ILE H 1.800 . 2.500 2.210 2.190 2.257 . 0 0 "[ . 1 . 2]" 1
14 1 35 ILE HA 1 36 GLN H 1.800 . 2.500 2.212 2.191 2.284 . 0 0 "[ . 1 . 2]" 1
15 1 37 ARG HA 1 38 GLN H 1.800 . 2.500 2.233 2.191 2.468 . 0 0 "[ . 1 . 2]" 1
16 1 46 GLY QA 1 47 VAL H 1.800 . 3.000 2.239 2.160 2.329 . 0 0 "[ . 1 . 2]" 1
17 1 47 VAL HA 1 48 CYS H 1.800 . 2.500 2.369 2.266 2.486 . 0 0 "[ . 1 . 2]" 1
18 1 48 CYS HA 1 49 LEU H 1.800 . 2.500 2.204 2.191 2.244 . 0 0 "[ . 1 . 2]" 1
19 1 49 LEU HA 1 50 ILE H 1.800 . 2.500 2.228 2.189 2.348 . 0 0 "[ . 1 . 2]" 1
20 1 50 ILE HA 1 51 THR H 1.800 . 2.500 2.197 2.187 2.212 . 0 0 "[ . 1 . 2]" 1
21 1 51 THR HA 1 52 GLY H 1.800 . 4.000 2.584 2.331 3.163 . 0 0 "[ . 1 . 2]" 1
22 1 53 VAL HA 1 54 ASP H 1.800 . 3.000 2.239 2.190 2.777 . 0 0 "[ . 1 . 2]" 1
23 1 54 ASP HA 1 55 LEU H 1.800 . 2.500 2.389 2.232 2.497 . 0 0 "[ . 1 . 2]" 1
24 1 55 LEU HA 1 56 ASP H 1.800 . 3.000 2.651 2.369 2.899 . 0 0 "[ . 1 . 2]" 1
25 1 56 ASP HA 1 57 ASP H 1.800 . 4.000 2.794 2.237 3.588 . 0 0 "[ . 1 . 2]" 1
26 1 62 LYS HA 1 63 LEU H 1.800 . 4.000 3.567 3.510 3.588 . 0 0 "[ . 1 . 2]" 1
27 1 72 GLY QA 1 73 CYS H 1.800 . 3.500 2.802 2.341 2.940 . 0 0 "[ . 1 . 2]" 1
28 1 73 CYS HA 1 74 GLY H 1.800 . 3.000 2.254 2.191 2.748 . 0 0 "[ . 1 . 2]" 1
29 1 75 GLY QA 1 76 ALA H 1.800 . 3.500 2.293 2.161 2.674 . 0 0 "[ . 1 . 2]" 1
30 1 76 ALA HA 1 77 VAL H 1.800 . 2.500 2.239 2.185 2.470 . 0 0 "[ . 1 . 2]" 1
31 1 77 VAL HA 1 78 LYS H 1.800 . 2.500 2.303 2.185 2.498 . 0 0 "[ . 1 . 2]" 1
32 1 78 LYS HA 1 79 ASP H 1.800 . 2.500 2.342 2.223 2.530 0.030 6 0 "[ . 1 . 2]" 1
33 1 79 ASP HA 1 80 GLY H 1.800 . 2.500 2.299 2.191 2.521 0.021 1 0 "[ . 1 . 2]" 1
34 1 80 GLY QA 1 81 VAL H 1.800 . 3.500 2.845 2.685 2.940 . 0 0 "[ . 1 . 2]" 1
35 1 81 VAL HA 1 82 ILE H 1.800 . 3.000 2.262 2.186 2.405 . 0 0 "[ . 1 . 2]" 1
36 1 82 ILE HA 1 83 GLU H 1.800 . 2.500 2.247 2.187 2.386 . 0 0 "[ . 1 . 2]" 1
37 1 83 GLU HA 1 84 ILE H 1.800 . 2.500 2.206 2.190 2.244 . 0 0 "[ . 1 . 2]" 1
38 1 84 ILE HA 1 85 GLN H 1.800 . 2.500 2.269 2.191 2.492 . 0 0 "[ . 1 . 2]" 1
39 1 85 GLN HA 1 86 GLY H 1.800 . 2.500 2.247 2.191 2.406 . 0 0 "[ . 1 . 2]" 1
40 1 87 ASP HA 1 88 LYS H 1.800 . 3.000 2.525 2.207 2.895 . 0 0 "[ . 1 . 2]" 1
41 1 88 LYS HA 1 89 ARG H 1.800 . 4.000 2.771 2.542 2.984 . 0 0 "[ . 1 . 2]" 1
42 1 98 ALA HA 1 99 LYS H 1.800 . 4.000 3.504 3.404 3.546 . 0 0 "[ . 1 . 2]" 1
43 1 99 LYS HA 1 100 GLY H 1.800 . 4.000 3.465 3.219 3.553 . 0 0 "[ . 1 . 2]" 1
44 1 100 GLY QA 1 101 MET H 1.800 . 4.500 2.883 2.798 2.918 . 0 0 "[ . 1 . 2]" 1
45 1 101 MET HA 1 102 LYS H 1.800 . 3.000 2.476 2.279 2.866 . 0 0 "[ . 1 . 2]" 1
46 1 102 LYS HA 1 103 VAL H 1.800 . 2.500 2.323 2.191 2.476 . 0 0 "[ . 1 . 2]" 1
47 1 103 VAL HA 1 104 LYS H 1.800 . 2.500 2.282 2.192 2.447 . 0 0 "[ . 1 . 2]" 1
48 1 104 LYS HA 1 105 LEU H 1.800 . 3.000 2.423 2.201 2.995 . 0 0 "[ . 1 . 2]" 1
49 1 105 LEU HA 1 106 ALA H 1.800 . 4.000 2.822 2.219 3.540 . 0 0 "[ . 1 . 2]" 1
50 1 57 ASP HA 1 60 LEU H 1.800 . 4.000 3.635 3.328 3.921 . 0 0 "[ . 1 . 2]" 1
51 1 58 ALA HA 1 61 THR H 1.800 . 4.000 3.556 3.369 3.897 . 0 0 "[ . 1 . 2]" 1
52 1 61 THR HA 1 64 ALA H 1.800 . 4.000 3.601 3.327 3.861 . 0 0 "[ . 1 . 2]" 1
53 1 63 LEU HA 1 66 GLU H 1.800 . 4.000 3.418 3.149 3.757 . 0 0 "[ . 1 . 2]" 1
54 1 67 LEU HA 1 70 LYS H 1.800 . 4.000 3.712 3.201 4.036 0.036 4 0 "[ . 1 . 2]" 1
55 1 68 LYS HA 1 71 CYS H 1.800 . 4.000 3.553 2.884 4.007 0.007 15 0 "[ . 1 . 2]" 1
56 1 90 ASP HA 1 93 LYS H 1.800 . 4.000 3.709 3.517 3.870 . 0 0 "[ . 1 . 2]" 1
57 1 91 LEU HA 1 94 SER H 1.800 . 4.000 3.392 3.200 3.737 . 0 0 "[ . 1 . 2]" 1
58 1 92 LEU HA 1 95 LEU H 1.800 . 4.000 3.658 3.147 3.973 . 0 0 "[ . 1 . 2]" 1
59 1 93 LYS HA 1 96 LEU H 1.800 . 4.000 3.760 3.468 3.989 . 0 0 "[ . 1 . 2]" 1
60 1 94 SER HA 1 97 GLU H 1.800 . 4.000 3.455 3.195 3.737 . 0 0 "[ . 1 . 2]" 1
61 1 95 LEU HA 1 98 ALA H 1.800 . 4.000 3.504 3.267 3.840 . 0 0 "[ . 1 . 2]" 1
62 1 96 LEU HA 1 99 LYS H 1.800 . 4.000 3.735 3.469 3.972 . 0 0 "[ . 1 . 2]" 1
63 1 97 GLU HA 1 100 GLY H 1.800 . 5.000 3.070 2.807 3.537 . 0 0 "[ . 1 . 2]" 1
64 1 71 CYS H 1 73 CYS H 1.800 . 5.000 4.245 3.319 4.996 . 0 0 "[ . 1 . 2]" 1
65 1 78 LYS H 1 81 VAL H 1.800 . 4.000 3.658 2.415 3.977 . 0 0 "[ . 1 . 2]" 1
66 1 48 CYS H 1 86 GLY H 1.800 . 4.000 3.573 3.025 3.979 . 0 0 "[ . 1 . 2]" 1
67 1 50 ILE H 1 82 ILE H 1.800 . 4.000 3.532 3.122 3.934 . 0 0 "[ . 1 . 2]" 1
68 1 34 ARG H 1 51 THR H 1.800 . 4.000 3.627 3.141 3.995 . 0 0 "[ . 1 . 2]" 1
69 1 38 GLN H 1 47 VAL H 1.800 . 4.000 3.533 3.016 3.977 . 0 0 "[ . 1 . 2]" 1
70 1 76 ALA H 1 83 GLU H 1.800 . 4.000 3.561 3.147 4.004 0.004 17 0 "[ . 1 . 2]" 1
71 1 48 CYS H 1 84 ILE H 1.800 . 4.000 3.646 3.253 3.954 . 0 0 "[ . 1 . 2]" 1
72 1 36 GLN H 1 49 LEU H 1.800 . 4.000 3.550 2.979 3.910 . 0 0 "[ . 1 . 2]" 1
73 1 99 LYS H 1 101 MET H 1.800 . 4.000 3.727 3.468 3.935 . 0 0 "[ . 1 . 2]" 1
74 1 35 ILE H 1 104 LYS H 1.800 . 4.000 3.792 3.368 4.001 0.001 9 0 "[ . 1 . 2]" 1
75 1 33 VAL H 1 34 ARG H 1.800 . 5.000 4.534 4.195 4.651 . 0 0 "[ . 1 . 2]" 1
76 1 52 GLY H 1 53 VAL H 1.800 . 3.000 2.509 2.070 2.931 . 0 0 "[ . 1 . 2]" 1
77 1 58 ALA H 1 59 GLU H 1.800 . 4.000 2.684 2.440 3.966 . 0 0 "[ . 1 . 2]" 1
78 1 59 GLU H 1 60 LEU H 1.800 . 3.000 2.660 2.486 2.865 . 0 0 "[ . 1 . 2]" 1
79 1 60 LEU H 1 61 THR H 1.800 . 3.000 2.775 2.592 2.966 . 0 0 "[ . 1 . 2]" 1
80 1 61 THR H 1 62 LYS H 1.800 . 3.000 2.673 2.512 2.855 . 0 0 "[ . 1 . 2]" 1
81 1 62 LYS H 1 63 LEU H 1.800 . 3.000 2.744 2.548 2.998 . 0 0 "[ . 1 . 2]" 1
82 1 63 LEU H 1 64 ALA H 1.800 . 3.000 2.783 2.491 2.943 . 0 0 "[ . 1 . 2]" 1
83 1 64 ALA H 1 65 ALA H 1.800 . 3.000 2.785 2.622 2.970 . 0 0 "[ . 1 . 2]" 1
84 1 65 ALA H 1 66 GLU H 1.800 . 3.000 2.661 2.499 2.953 . 0 0 "[ . 1 . 2]" 1
85 1 66 GLU H 1 67 LEU H 1.800 . 3.000 2.622 2.447 2.886 . 0 0 "[ . 1 . 2]" 1
86 1 68 LYS H 1 69 LYS H 1.800 . 4.000 2.624 2.494 2.820 . 0 0 "[ . 1 . 2]" 1
87 1 69 LYS H 1 70 LYS H 1.800 . 3.000 2.659 2.490 2.937 . 0 0 "[ . 1 . 2]" 1
88 1 70 LYS H 1 71 CYS H 1.800 . 4.000 2.712 2.061 3.365 . 0 0 "[ . 1 . 2]" 1
89 1 71 CYS H 1 72 GLY H 1.800 . 3.000 2.254 1.824 2.816 . 0 0 "[ . 1 . 2]" 1
90 1 72 GLY H 1 73 CYS H 1.800 . 4.000 2.543 1.895 3.295 . 0 0 "[ . 1 . 2]" 1
91 1 80 GLY H 1 81 VAL H 1.800 . 3.000 2.514 2.129 2.902 . 0 0 "[ . 1 . 2]" 1
92 1 88 LYS H 1 89 ARG H 1.800 . 3.000 2.728 2.072 3.002 0.002 3 0 "[ . 1 . 2]" 1
93 1 90 ASP H 1 91 LEU H 1.800 . 3.000 2.867 2.749 2.956 . 0 0 "[ . 1 . 2]" 1
94 1 91 LEU H 1 92 LEU H 1.800 . 3.000 2.628 2.462 2.822 . 0 0 "[ . 1 . 2]" 1
95 1 92 LEU H 1 93 LYS H 1.800 . 3.000 2.728 2.601 2.831 . 0 0 "[ . 1 . 2]" 1
96 1 93 LYS H 1 94 SER H 1.800 . 3.000 2.731 2.556 2.993 . 0 0 "[ . 1 . 2]" 1
97 1 94 SER H 1 95 LEU H 1.800 . 3.000 2.762 2.566 2.973 . 0 0 "[ . 1 . 2]" 1
98 1 95 LEU H 1 96 LEU H 1.800 . 3.000 2.787 2.595 2.916 . 0 0 "[ . 1 . 2]" 1
99 1 96 LEU H 1 97 GLU H 1.800 . 3.000 2.671 2.524 2.812 . 0 0 "[ . 1 . 2]" 1
100 1 97 GLU H 1 98 ALA H 1.800 . 3.000 2.587 2.496 2.656 . 0 0 "[ . 1 . 2]" 1
101 1 98 ALA H 1 99 LYS H 1.800 . 3.000 2.600 2.500 2.732 . 0 0 "[ . 1 . 2]" 1
102 1 99 LYS H 1 100 GLY H 1.800 . 3.000 2.335 2.143 2.480 . 0 0 "[ . 1 . 2]" 1
103 1 100 GLY H 1 101 MET H 1.800 . 3.000 2.275 1.915 2.860 . 0 0 "[ . 1 . 2]" 1
104 1 77 VAL HA 1 82 ILE HA 1.800 . 4.000 2.585 1.861 3.025 . 0 0 "[ . 1 . 2]" 1
105 1 37 ARG HA 1 48 CYS HA 1.800 . 4.000 2.505 2.161 3.068 . 0 0 "[ . 1 . 2]" 1
106 1 47 VAL HA 1 85 GLN HA 1.800 . 4.000 2.919 2.162 3.763 . 0 0 "[ . 1 . 2]" 1
107 1 51 THR HA 1 81 VAL HA 1.800 . 4.000 3.309 2.908 3.717 . 0 0 "[ . 1 . 2]" 1
108 1 75 GLY QA 1 84 ILE HA 1.800 . 5.000 3.405 2.134 4.334 . 0 0 "[ . 1 . 2]" 1
109 1 39 THR HA 1 46 GLY QA 1.800 . 5.000 3.260 2.167 4.036 . 0 0 "[ . 1 . 2]" 1
110 1 49 LEU HA 1 83 GLU HA 1.800 . 4.000 2.789 2.325 3.288 . 0 0 "[ . 1 . 2]" 1
111 1 35 ILE HA 1 50 ILE HA 1.800 . 4.000 3.131 2.310 3.837 . 0 0 "[ . 1 . 2]" 1
112 1 57 ASP HA 1 60 LEU QB 1.800 . 6.000 3.125 2.369 4.744 . 0 0 "[ . 1 . 2]" 1
113 1 58 ALA HA 1 61 THR HB 1.800 . 5.000 3.966 2.972 4.971 . 0 0 "[ . 1 . 2]" 1
114 1 59 GLU HA 1 62 LYS QB 1.800 . 6.000 2.550 2.070 3.116 . 0 0 "[ . 1 . 2]" 1
115 1 60 LEU HA 1 63 LEU QB 1.800 . 6.000 3.036 2.468 3.726 . 0 0 "[ . 1 . 2]" 1
116 1 61 THR HA 1 64 ALA MB 1.800 . 6.000 2.661 1.975 3.215 . 0 0 "[ . 1 . 2]" 1
117 1 62 LYS HA 1 65 ALA MB 1.800 . 6.000 2.740 2.217 3.448 . 0 0 "[ . 1 . 2]" 1
118 1 63 LEU HA 1 66 GLU QB 1.800 . 6.000 2.610 1.974 3.363 . 0 0 "[ . 1 . 2]" 1
119 1 90 ASP HA 1 93 LYS QB 1.800 . 6.000 3.297 2.851 3.739 . 0 0 "[ . 1 . 2]" 1
120 1 91 LEU HA 1 94 SER QB 1.800 . 6.000 2.943 2.211 4.391 . 0 0 "[ . 1 . 2]" 1
121 1 94 SER HA 1 97 GLU QB 1.800 . 6.000 2.789 2.052 3.365 . 0 0 "[ . 1 . 2]" 1
122 1 95 LEU HA 1 98 ALA MB 1.800 . 6.000 2.507 2.153 3.194 . 0 0 "[ . 1 . 2]" 1
123 1 96 LEU HA 1 99 LYS QB 1.800 . 6.000 3.682 3.028 4.295 . 0 0 "[ . 1 . 2]" 1
124 1 47 VAL HB 1 48 CYS H 1.800 . 3.000 2.690 2.405 3.002 0.002 18 0 "[ . 1 . 2]" 1
125 1 51 THR HB 1 52 GLY H 1.800 . 4.000 3.367 1.996 4.003 0.003 5 0 "[ . 1 . 2]" 1
126 1 54 ASP QB 1 55 LEU H 1.800 . 5.000 3.997 3.878 4.053 . 0 0 "[ . 1 . 2]" 1
127 1 55 LEU QB 1 56 ASP H 1.800 . 5.000 2.138 1.857 2.924 . 0 0 "[ . 1 . 2]" 1
128 1 56 ASP QB 1 57 ASP H 1.800 . 5.000 2.620 1.848 3.437 . 0 0 "[ . 1 . 2]" 1
129 1 58 ALA MB 1 59 GLU H 1.800 . 5.000 2.686 1.839 2.963 . 0 0 "[ . 1 . 2]" 1
130 1 59 GLU QB 1 60 LEU H 1.800 . 5.000 2.698 2.233 2.910 . 0 0 "[ . 1 . 2]" 1
131 1 60 LEU QB 1 61 THR H 1.800 . 5.000 2.564 2.243 3.534 . 0 0 "[ . 1 . 2]" 1
132 1 62 LYS QB 1 63 LEU H 1.800 . 5.000 2.427 1.878 2.767 . 0 0 "[ . 1 . 2]" 1
133 1 63 LEU QB 1 64 ALA H 1.800 . 4.000 2.551 2.226 2.916 . 0 0 "[ . 1 . 2]" 1
134 1 64 ALA MB 1 65 ALA H 1.800 . 5.000 2.528 2.143 2.902 . 0 0 "[ . 1 . 2]" 1
135 1 65 ALA MB 1 66 GLU H 1.800 . 5.000 2.714 2.353 2.989 . 0 0 "[ . 1 . 2]" 1
136 1 66 GLU QB 1 67 LEU H 1.800 . 5.000 2.735 2.054 3.081 . 0 0 "[ . 1 . 2]" 1
137 1 71 CYS QB 1 72 GLY H 1.800 . 5.000 2.668 2.035 3.316 . 0 0 "[ . 1 . 2]" 1
138 1 73 CYS QB 1 74 GLY H 1.800 . 5.000 3.645 1.868 4.047 . 0 0 "[ . 1 . 2]" 1
139 1 76 ALA MB 1 77 VAL H 1.800 . 5.000 3.098 2.477 3.422 . 0 0 "[ . 1 . 2]" 1
140 1 89 ARG QB 1 90 ASP H 1.800 . 5.000 3.185 2.593 3.564 . 0 0 "[ . 1 . 2]" 1
141 1 90 ASP QB 1 91 LEU H 1.800 . 5.000 2.386 2.133 3.307 . 0 0 "[ . 1 . 2]" 1
142 1 97 GLU QB 1 98 ALA H 1.800 . 5.000 3.072 2.841 3.254 . 0 0 "[ . 1 . 2]" 1
143 1 98 ALA MB 1 99 LYS H 1.800 . 5.000 2.792 2.578 3.072 . 0 0 "[ . 1 . 2]" 1
144 1 53 VAL QG 1 54 ASP H 1.800 . 6.400 2.971 2.610 3.763 . 0 0 "[ . 1 . 2]" 1
145 1 82 ILE MG 1 83 GLU H 1.800 . 6.000 2.472 1.937 3.347 . 0 0 "[ . 1 . 2]" 1
146 1 57 ASP HA 1 60 LEU MD1 1.800 . 6.000 3.053 2.091 4.543 . 0 0 "[ . 1 . 2]" 1
147 1 57 ASP HA 1 60 LEU MD2 1.800 . 6.000 4.448 2.113 5.050 . 0 0 "[ . 1 . 2]" 1
148 1 64 ALA HA 1 67 LEU QD 1.800 . 7.400 3.037 1.776 3.877 0.024 5 0 "[ . 1 . 2]" 1
149 1 92 LEU HA 1 95 LEU HG 1.800 . 5.000 3.276 2.246 4.986 . 0 0 "[ . 1 . 2]" 1
150 1 93 LYS HA 1 96 LEU QD 1.800 . 7.400 4.185 2.946 5.307 . 0 0 "[ . 1 . 2]" 1
151 1 96 LEU HA 1 99 LYS QG 1.800 . 6.000 4.877 3.875 5.313 . 0 0 "[ . 1 . 2]" 1
152 1 96 LEU HA 1 99 LYS QD 1.800 . 6.000 3.556 2.364 4.282 . 0 0 "[ . 1 . 2]" 1
153 1 63 LEU QD 1 64 ALA MB 1.800 . 8.400 4.442 3.772 4.911 . 0 0 "[ . 1 . 2]" 1
154 1 98 ALA MB 1 99 LYS QG 1.800 . 7.000 3.703 2.754 4.773 . 0 0 "[ . 1 . 2]" 1
155 1 33 VAL MG1 1 35 ILE MD 1.800 . 7.000 2.441 1.863 3.487 . 0 0 "[ . 1 . 2]" 1
156 1 47 VAL HB 1 49 LEU QD 1.800 . 7.400 3.826 2.840 5.381 . 0 0 "[ . 1 . 2]" 1
157 1 91 LEU QD 1 95 LEU HG 1.800 . 7.400 4.158 3.507 4.864 . 0 0 "[ . 1 . 2]" 1
158 1 55 LEU QD 1 59 GLU QB 1.800 . 8.400 2.553 1.726 3.481 0.074 17 0 "[ . 1 . 2]" 1
159 1 55 LEU QD 1 59 GLU QG 1.800 . 8.400 3.027 1.927 3.811 . 0 0 "[ . 1 . 2]" 1
160 1 53 VAL QG 1 55 LEU QB 1.800 . 8.400 2.517 1.957 3.314 . 0 0 "[ . 1 . 2]" 1
161 1 63 LEU QD 1 66 GLU QB 1.800 . 8.400 2.986 2.307 4.354 . 0 0 "[ . 1 . 2]" 1
162 1 99 LYS QG 1 101 MET ME 1.800 . 7.000 4.129 3.190 5.011 . 0 0 "[ . 1 . 2]" 1
163 1 99 LYS QD 1 101 MET ME 1.800 . 7.000 3.631 1.816 4.910 . 0 0 "[ . 1 . 2]" 1
164 1 99 LYS QE 1 101 MET ME 1.800 . 7.000 4.307 2.379 5.054 . 0 0 "[ . 1 . 2]" 1
165 1 35 ILE MG 1 48 CYS QB 1.800 . 7.000 3.451 2.455 4.319 . 0 0 "[ . 1 . 2]" 1
166 1 35 ILE MG 1 89 ARG QB 1.800 . 7.000 3.763 3.102 4.546 . 0 0 "[ . 1 . 2]" 1
167 1 35 ILE MD 1 96 LEU QD 1.800 . 8.400 1.945 1.606 2.500 0.194 2 0 "[ . 1 . 2]" 1
168 1 35 ILE HB 1 95 LEU QD 1.800 . 7.400 5.270 5.010 5.449 . 0 0 "[ . 1 . 2]" 1
169 1 35 ILE MD 1 95 LEU QD 1.800 . 8.400 2.990 2.450 3.755 . 0 0 "[ . 1 . 2]" 1
170 1 35 ILE MG 1 95 LEU QD 1.800 . 8.400 4.252 3.876 4.427 . 0 0 "[ . 1 . 2]" 1
171 1 35 ILE HB 1 105 LEU QD 1.800 . 7.400 3.918 2.887 4.813 . 0 0 "[ . 1 . 2]" 1
172 1 35 ILE MG 1 105 LEU QD 1.800 . 8.400 4.295 3.401 4.970 . 0 0 "[ . 1 . 2]" 1
173 1 35 ILE MD 1 105 LEU QD 1.800 . 8.400 4.056 2.460 4.974 . 0 0 "[ . 1 . 2]" 1
174 1 35 ILE HB 1 50 ILE MD 1.800 . 6.000 4.492 3.980 4.914 . 0 0 "[ . 1 . 2]" 1
175 1 50 ILE MG 1 82 ILE HB 1.800 . 6.000 3.316 2.622 3.853 . 0 0 "[ . 1 . 2]" 1
176 1 50 ILE MG 1 63 LEU QD 1.800 . 8.400 4.358 3.335 4.855 . 0 0 "[ . 1 . 2]" 1
177 1 50 ILE MD 1 67 LEU QD 1.800 . 8.400 3.466 2.308 4.789 . 0 0 "[ . 1 . 2]" 1
178 1 33 VAL MG1 1 50 ILE MG 1.800 . 7.000 2.157 1.726 2.896 0.074 10 0 "[ . 1 . 2]" 1
179 1 50 ILE MD 1 95 LEU QD 1.800 . 8.400 4.546 4.086 4.984 . 0 0 "[ . 1 . 2]" 1
180 1 50 ILE MD 1 92 LEU QD 1.800 . 8.400 2.609 1.991 3.439 . 0 0 "[ . 1 . 2]" 1
181 1 50 ILE HB 1 82 ILE MD 1.800 . 6.000 3.103 1.832 4.786 . 0 0 "[ . 1 . 2]" 1
182 1 50 ILE HB 1 82 ILE MG 1.800 . 6.000 3.407 2.691 3.879 . 0 0 "[ . 1 . 2]" 1
183 1 50 ILE MG 1 82 ILE MD 1.800 . 7.000 3.004 2.321 4.489 . 0 0 "[ . 1 . 2]" 1
184 1 60 LEU QB 1 82 ILE MD 1.800 . 7.000 3.820 2.764 4.590 . 0 0 "[ . 1 . 2]" 1
185 1 60 LEU QD 1 82 ILE QG 1.800 . 8.400 3.497 2.419 4.439 . 0 0 "[ . 1 . 2]" 1
186 1 60 LEU QD 1 82 ILE MD 1.800 . 8.400 2.647 1.777 3.434 0.023 3 0 "[ . 1 . 2]" 1
187 1 63 LEU QB 1 82 ILE MD 1.800 . 7.000 3.923 3.103 4.773 . 0 0 "[ . 1 . 2]" 1
188 1 64 ALA MB 1 82 ILE MD 1.800 . 7.000 2.635 1.999 3.778 . 0 0 "[ . 1 . 2]" 1
189 1 64 ALA MB 1 82 ILE MG 1.800 . 7.000 2.518 1.795 3.586 0.005 18 0 "[ . 1 . 2]" 1
190 1 64 ALA MB 1 84 ILE MD 1.800 . 7.000 4.227 3.549 4.663 . 0 0 "[ . 1 . 2]" 1
191 1 71 CYS QB 1 84 ILE MD 1.800 . 7.000 4.019 2.954 4.994 . 0 0 "[ . 1 . 2]" 1
192 1 67 LEU QD 1 84 ILE MG 1.800 . 8.400 3.589 2.533 4.487 . 0 0 "[ . 1 . 2]" 1
193 1 84 ILE MG 1 92 LEU QD 1.800 . 8.400 3.894 3.297 4.961 . 0 0 "[ . 1 . 2]" 1
194 1 53 VAL QG 1 101 MET ME 1.800 . 8.400 3.213 2.444 4.031 . 0 0 "[ . 1 . 2]" 1
195 1 55 LEU QD 1 101 MET ME 1.800 . 8.400 2.807 2.222 3.673 . 0 0 "[ . 1 . 2]" 1
196 1 63 LEU MD1 1 101 MET ME 1.800 . 7.000 3.869 2.761 4.731 . 0 0 "[ . 1 . 2]" 1
197 1 63 LEU MD2 1 101 MET ME 1.800 . 7.000 3.760 3.062 4.618 . 0 0 "[ . 1 . 2]" 1
198 1 33 VAL MG2 1 101 MET ME 1.800 . 7.000 1.908 1.670 2.454 0.130 18 0 "[ . 1 . 2]" 1
199 1 47 VAL QG 1 85 GLN QG 1.800 . 8.400 2.728 1.861 4.360 . 0 0 "[ . 1 . 2]" 1
200 1 37 ARG QD 1 39 THR HG1 1.800 . 7.000 3.447 2.538 4.762 . 0 0 "[ . 1 . 2]" 1
201 1 58 ALA MB 1 61 THR HG1 1.800 . 7.000 3.806 3.062 4.569 . 0 0 "[ . 1 . 2]" 1
202 1 61 THR HG1 1 77 VAL QG 1.800 . 8.400 3.381 2.494 4.156 . 0 0 "[ . 1 . 2]" 1
203 1 64 ALA MB 1 77 VAL QG 1.800 . 8.400 2.014 1.588 2.541 0.212 18 0 "[ . 1 . 2]" 1
204 1 36 GLN QB 1 106 ALA MB 1.800 . 7.000 2.138 1.698 3.222 0.102 13 0 "[ . 1 . 2]" 1
205 1 36 GLN QG 1 106 ALA MB 1.800 . 7.000 2.868 1.885 3.749 . 0 0 "[ . 1 . 2]" 1
206 1 89 ARG QB 1 105 LEU QD 1.800 . 8.400 3.255 1.810 4.888 . 0 0 "[ . 1 . 2]" 1
207 1 93 LYS QD 1 105 LEU QD 1.800 . 8.400 2.656 1.715 4.119 0.085 2 0 "[ . 1 . 2]" 1
208 1 36 GLN QG 1 49 LEU QD 1.800 . 8.400 3.947 2.658 5.035 . 0 0 "[ . 1 . 2]" 1
209 1 38 GLN QB 1 49 LEU QD 1.800 . 8.400 2.602 1.655 3.674 0.145 9 0 "[ . 1 . 2]" 1
210 1 49 LEU QD 1 83 GLU QG 1.800 . 8.400 2.923 1.730 4.614 0.070 3 0 "[ . 1 . 2]" 1
211 1 49 LEU QD 1 83 GLU QB 1.800 . 8.400 4.154 2.805 5.419 . 0 0 "[ . 1 . 2]" 1
212 1 53 VAL HB 1 60 LEU MD1 1.800 . 6.000 3.090 1.985 4.624 . 0 0 "[ . 1 . 2]" 1
213 1 53 VAL HB 1 60 LEU MD2 1.800 . 6.000 2.776 1.776 4.761 0.024 2 0 "[ . 1 . 2]" 1
214 1 51 THR HG1 1 81 VAL QG 1.800 . 8.400 2.388 1.789 3.366 0.011 19 0 "[ . 1 . 2]" 1
215 1 55 LEU QB 1 60 LEU MD1 1.800 . 7.000 2.810 1.715 5.194 0.085 2 0 "[ . 1 . 2]" 1
216 1 55 LEU QB 1 60 LEU MD2 1.800 . 7.000 4.265 2.946 4.993 . 0 0 "[ . 1 . 2]" 1
217 1 33 VAL MG2 1 103 VAL MG2 1.800 . 7.000 4.460 3.963 4.752 . 0 0 "[ . 1 . 2]" 1
218 1 32 VAL QG 1 104 LYS QB 1.800 . 8.400 3.957 2.702 5.036 . 0 0 "[ . 1 . 2]" 1
219 1 32 VAL QG 1 102 LYS QB 1.800 . 8.400 2.071 1.709 2.739 0.091 14 0 "[ . 1 . 2]" 1
220 1 32 VAL QG 1 102 LYS QG 1.800 . 8.400 3.702 3.174 4.525 . 0 0 "[ . 1 . 2]" 1
221 1 32 VAL QG 1 102 LYS QD 1.800 . 8.400 3.111 2.154 4.279 . 0 0 "[ . 1 . 2]" 1
222 1 97 GLU QG 1 103 VAL QG 1.800 . 8.400 3.818 2.152 4.784 . 0 0 "[ . 1 . 2]" 1
223 1 96 LEU HA 1 101 MET ME 1.800 . 6.000 4.374 3.863 4.860 . 0 0 "[ . 1 . 2]" 1
224 1 63 LEU QD 1 99 LYS QD 1.800 . 8.400 3.151 2.277 4.112 . 0 0 "[ . 1 . 2]" 1
225 1 63 LEU QD 1 99 LYS QE 1.800 . 8.400 2.559 2.004 3.604 . 0 0 "[ . 1 . 2]" 1
226 1 55 LEU QD 1 60 LEU HA 1.800 . 7.400 4.040 2.005 4.983 . 0 0 "[ . 1 . 2]" 1
227 1 48 CYS QB 1 92 LEU QD 1.800 . 8.400 3.343 2.557 4.564 . 0 0 "[ . 1 . 2]" 1
228 1 33 VAL MG2 1 63 LEU HG 1.800 . 6.000 4.486 3.923 4.867 . 0 0 "[ . 1 . 2]" 1
229 1 67 LEU QD 1 95 LEU HG 1.800 . 7.400 4.304 3.620 5.073 . 0 0 "[ . 1 . 2]" 1
230 1 67 LEU QD 1 95 LEU QD 1.800 . 9.800 2.061 1.719 2.649 0.081 6 0 "[ . 1 . 2]" 1
231 1 56 ASP H 1 59 GLU QB 1.800 . 5.000 3.009 2.449 4.076 . 0 0 "[ . 1 . 2]" 1
232 1 56 ASP H 1 59 GLU QG 1.800 . 6.000 4.190 2.681 5.073 . 0 0 "[ . 1 . 2]" 1
233 1 89 ARG H 1 92 LEU QB 1.800 . 7.400 4.581 4.325 4.914 . 0 0 "[ . 1 . 2]" 1
234 1 98 ALA MB 1 100 GLY H 1.800 . 6.000 4.454 4.292 4.802 . 0 0 "[ . 1 . 2]" 1
235 1 99 LYS QB 1 101 MET H 1.800 . 6.000 2.865 2.625 3.090 . 0 0 "[ . 1 . 2]" 1
236 1 33 VAL H 1 102 LYS QB 1.800 . 6.000 4.601 3.668 5.320 . 0 0 "[ . 1 . 2]" 1
237 1 35 ILE H 1 106 ALA MB 1.800 . 6.000 4.640 4.252 4.880 . 0 0 "[ . 1 . 2]" 1
238 1 55 LEU H 1 60 LEU QD 1.800 . 7.400 2.874 2.082 3.772 . 0 0 "[ . 1 . 2]" 1
239 1 64 ALA H 1 82 ILE MD 1.800 . 6.000 3.950 3.226 4.671 . 0 0 "[ . 1 . 2]" 1
240 1 65 ALA H 1 77 VAL QG 1.800 . 8.400 4.308 3.341 5.023 . 0 0 "[ . 1 . 2]" 1
241 1 68 LYS H 1 84 ILE MD 1.800 . 6.000 4.187 3.468 4.777 . 0 0 "[ . 1 . 2]" 1
242 1 76 ALA H 1 83 GLU QB 1.800 . 6.000 3.014 2.089 4.640 . 0 0 "[ . 1 . 2]" 1
243 1 78 LYS H 1 81 VAL HB 1.800 . 5.000 4.252 2.968 4.901 . 0 0 "[ . 1 . 2]" 1
244 1 50 ILE MD 1 84 ILE H 1.800 . 6.000 4.148 3.031 4.804 . 0 0 "[ . 1 . 2]" 1
245 1 47 VAL QG 1 86 GLY H 1.800 . 7.400 3.959 2.902 4.923 . 0 0 "[ . 1 . 2]" 1
246 1 48 CYS QB 1 88 LYS H 1.800 . 6.000 4.518 3.903 5.299 . 0 0 "[ . 1 . 2]" 1
247 1 35 ILE MD 1 93 LYS H 1.800 . 6.000 4.444 3.803 4.797 . 0 0 "[ . 1 . 2]" 1
248 1 35 ILE MD 1 96 LEU H 1.800 . 6.000 4.120 3.370 4.693 . 0 0 "[ . 1 . 2]" 1
249 1 96 LEU QD 1 101 MET H 1.800 . 7.400 3.518 2.925 4.961 . 0 0 "[ . 1 . 2]" 1
250 1 32 VAL HA 1 102 LYS QB 1.800 . 6.000 3.289 2.315 4.204 . 0 0 "[ . 1 . 2]" 1
251 1 36 GLN HA 1 106 ALA MB 1.800 . 6.000 3.567 1.758 4.657 0.042 7 0 "[ . 1 . 2]" 1
252 1 51 THR HA 1 81 VAL QG 1.800 . 7.400 3.713 2.882 4.361 . 0 0 "[ . 1 . 2]" 1
253 1 33 VAL MG2 1 53 VAL HA 1.800 . 7.400 3.149 2.049 4.118 . 0 0 "[ . 1 . 2]" 1
254 1 60 LEU HA 1 82 ILE MD 1.800 . 6.000 4.337 3.630 4.870 . 0 0 "[ . 1 . 2]" 1
255 1 61 THR HA 1 77 VAL QG 1.800 . 7.400 3.401 2.626 4.190 . 0 0 "[ . 1 . 2]" 1
256 1 64 ALA HA 1 82 ILE MD 1.800 . 6.000 3.684 3.035 4.732 . 0 0 "[ . 1 . 2]" 1
257 1 64 ALA HA 1 82 ILE MG 1.800 . 6.000 3.259 2.488 3.891 . 0 0 "[ . 1 . 2]" 1
258 1 64 ALA HA 1 82 ILE QG 1.800 . 6.000 4.416 3.388 5.321 . 0 0 "[ . 1 . 2]" 1
259 1 68 LYS HA 1 84 ILE MD 1.800 . 6.000 3.805 2.844 4.606 . 0 0 "[ . 1 . 2]" 1
260 1 75 GLY QA 1 84 ILE MD 1.800 . 7.000 3.612 1.861 4.787 . 0 0 "[ . 1 . 2]" 1
261 1 60 LEU MD1 1 80 GLY QA 1.800 . 7.000 3.644 2.395 4.783 . 0 0 "[ . 1 . 2]" 1
262 1 60 LEU MD2 1 80 GLY QA 1.800 . 7.000 3.070 1.784 4.313 0.016 6 0 "[ . 1 . 2]" 1
263 1 48 CYS QB 1 87 ASP HA 1.800 . 6.000 4.532 3.946 5.147 . 0 0 "[ . 1 . 2]" 1
264 1 35 ILE MG 1 89 ARG HA 1.800 . 6.000 3.192 2.669 3.863 . 0 0 "[ . 1 . 2]" 1
265 1 67 LEU QD 1 92 LEU HA 1.800 . 7.400 4.245 3.717 4.897 . 0 0 "[ . 1 . 2]" 1
266 1 35 ILE MD 1 93 LYS HA 1.800 . 5.000 3.587 2.758 3.998 . 0 0 "[ . 1 . 2]" 1
267 1 93 LYS HA 1 103 VAL MG1 1.800 . 6.000 3.187 2.003 4.433 . 0 0 "[ . 1 . 2]" 1
268 1 93 LYS HA 1 103 VAL MG2 1.800 . 6.000 3.439 2.837 4.173 . 0 0 "[ . 1 . 2]" 1
269 1 63 LEU QD 1 96 LEU HA 1.800 . 7.400 4.737 4.417 5.274 . 0 0 "[ . 1 . 2]" 1
270 1 97 GLU HA 1 103 VAL QG 1.800 . 7.400 4.043 3.103 5.274 . 0 0 "[ . 1 . 2]" 1
271 1 33 VAL HB 1 103 VAL HA 1.800 . 5.000 3.929 3.122 4.793 . 0 0 "[ . 1 . 2]" 1
272 1 32 VAL QG 1 103 VAL HA 1.800 . 7.400 3.870 2.118 5.238 . 0 0 "[ . 1 . 2]" 1
273 1 53 VAL HA 1 101 MET ME 1.800 . 6.000 4.668 4.136 5.041 . 0 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 32
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 6.437
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0029
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0089
_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 48 CYS 0.002 0.002 2 0 "[ . 1 . 2]"
1 50 ILE 0.021 0.008 10 0 "[ . 1 . 2]"
1 59 GLU 0.066 0.021 7 0 "[ . 1 . 2]"
1 60 LEU 0.047 0.029 19 0 "[ . 1 . 2]"
1 61 THR 0.023 0.021 5 0 "[ . 1 . 2]"
1 62 LYS 0.056 0.025 7 0 "[ . 1 . 2]"
1 63 LEU 0.145 0.029 1 0 "[ . 1 . 2]"
1 64 ALA 0.047 0.029 19 0 "[ . 1 . 2]"
1 65 ALA 0.023 0.021 5 0 "[ . 1 . 2]"
1 66 GLU 0.056 0.025 7 0 "[ . 1 . 2]"
1 67 LEU 0.079 0.029 1 0 "[ . 1 . 2]"
1 68 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 LYS 0.024 0.009 20 0 "[ . 1 . 2]"
1 81 VAL 0.024 0.009 20 0 "[ . 1 . 2]"
1 82 ILE 0.021 0.008 10 0 "[ . 1 . 2]"
1 83 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ILE 0.002 0.002 2 0 "[ . 1 . 2]"
1 88 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 LEU 0.003 0.003 7 0 "[ . 1 . 2]"
1 92 LEU 0.001 0.001 10 0 "[ . 1 . 2]"
1 93 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 LEU 0.003 0.003 7 0 "[ . 1 . 2]"
1 96 LEU 0.001 0.001 10 0 "[ . 1 . 2]"
1 97 GLU 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 1 50 ILE H 1 82 ILE O 1.800 . 2.200 2.154 2.096 2.203 0.003 11 0 "[ . 1 . 2]" 2
2 1 50 ILE N 1 82 ILE O 2.800 2.800 3.300 3.052 2.931 3.175 . 0 0 "[ . 1 . 2]" 2
3 1 59 GLU O 1 63 LEU H 1.800 . 2.200 2.153 2.098 2.221 0.021 7 0 "[ . 1 . 2]" 2
4 1 59 GLU O 1 63 LEU N 2.800 2.800 3.300 3.084 3.026 3.179 . 0 0 "[ . 1 . 2]" 2
5 1 60 LEU O 1 64 ALA H 1.800 . 2.200 2.161 2.088 2.229 0.029 19 0 "[ . 1 . 2]" 2
6 1 60 LEU O 1 64 ALA N 2.800 2.800 3.300 3.107 3.045 3.169 . 0 0 "[ . 1 . 2]" 2
7 1 61 THR O 1 65 ALA H 1.800 . 2.200 2.159 2.109 2.221 0.021 5 0 "[ . 1 . 2]" 2
8 1 61 THR O 1 65 ALA N 2.800 2.800 3.300 3.063 2.881 3.133 . 0 0 "[ . 1 . 2]" 2
9 1 62 LYS O 1 66 GLU H 1.800 . 2.200 2.151 2.101 2.225 0.025 7 0 "[ . 1 . 2]" 2
10 1 62 LYS O 1 66 GLU N 2.800 2.800 3.300 3.024 2.890 3.107 . 0 0 "[ . 1 . 2]" 2
11 1 63 LEU O 1 67 LEU H 1.800 . 2.200 2.174 2.101 2.229 0.029 1 0 "[ . 1 . 2]" 2
12 1 63 LEU O 1 67 LEU N 2.800 2.800 3.300 3.050 2.948 3.183 . 0 0 "[ . 1 . 2]" 2
13 1 64 ALA O 1 68 LYS H 1.800 . 2.200 2.152 2.090 2.195 . 0 0 "[ . 1 . 2]" 2
14 1 64 ALA O 1 68 LYS N 2.800 2.800 3.300 3.059 2.869 3.157 . 0 0 "[ . 1 . 2]" 2
15 1 78 LYS O 1 81 VAL H 1.800 . 2.200 2.149 2.083 2.209 0.009 20 0 "[ . 1 . 2]" 2
16 1 78 LYS O 1 81 VAL N 2.800 2.800 3.300 3.017 2.806 3.161 . 0 0 "[ . 1 . 2]" 2
17 1 50 ILE O 1 82 ILE H 1.800 . 2.200 2.162 2.112 2.208 0.008 10 0 "[ . 1 . 2]" 2
18 1 50 ILE O 1 82 ILE N 2.800 2.800 3.300 3.084 2.985 3.173 . 0 0 "[ . 1 . 2]" 2
19 1 48 CYS O 1 84 ILE H 1.800 . 2.200 2.148 2.097 2.202 0.002 2 0 "[ . 1 . 2]" 2
20 1 48 CYS O 1 84 ILE N 2.800 2.800 3.300 3.092 2.950 3.173 . 0 0 "[ . 1 . 2]" 2
21 1 76 ALA O 1 83 GLU H 1.800 . 2.200 2.136 2.098 2.200 . 0 0 "[ . 1 . 2]" 2
22 1 76 ALA O 1 83 GLU N 2.800 2.800 3.300 3.040 2.837 3.160 . 0 0 "[ . 1 . 2]" 2
23 1 88 LYS O 1 92 LEU H 1.800 . 2.200 2.152 2.111 2.190 . 0 0 "[ . 1 . 2]" 2
24 1 88 LYS O 1 92 LEU N 2.800 2.800 3.300 3.059 2.948 3.140 . 0 0 "[ . 1 . 2]" 2
25 1 89 ARG O 1 93 LYS H 1.800 . 2.200 2.160 2.119 2.196 . 0 0 "[ . 1 . 2]" 2
26 1 89 ARG O 1 93 LYS N 2.800 2.800 3.300 3.044 2.909 3.135 . 0 0 "[ . 1 . 2]" 2
27 1 91 LEU O 1 95 LEU H 1.800 . 2.200 2.166 2.117 2.203 0.003 7 0 "[ . 1 . 2]" 2
28 1 91 LEU O 1 95 LEU N 2.800 2.800 3.300 3.047 2.846 3.150 . 0 0 "[ . 1 . 2]" 2
29 1 92 LEU O 1 96 LEU H 1.800 . 2.200 2.157 2.110 2.201 0.001 10 0 "[ . 1 . 2]" 2
30 1 92 LEU O 1 96 LEU N 2.800 2.800 3.300 3.070 3.002 3.150 . 0 0 "[ . 1 . 2]" 2
31 1 93 LYS O 1 97 GLU H 1.800 . 2.200 2.161 2.110 2.197 . 0 0 "[ . 1 . 2]" 2
32 1 93 LYS O 1 97 GLU N 2.800 2.800 3.300 3.093 3.043 3.145 . 0 0 "[ . 1 . 2]" 2
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