NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428862 |
2imu   |
15108 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2imu
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 359
_Distance_constraint_stats_list.Viol_count 603
_Distance_constraint_stats_list.Viol_total 505.291
_Distance_constraint_stats_list.Viol_max 0.957
_Distance_constraint_stats_list.Viol_rms 0.0311
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0645
_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 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 2 GLY 0.583 0.136 1 0 "[ . 1 ]"
1 3 PHE 2.538 0.957 11 1 "[ . 1+ ]"
1 4 LYS 0.961 0.119 10 0 "[ . 1 ]"
1 5 ASP 0.047 0.038 13 0 "[ . 1 ]"
1 6 ILE 1.262 0.090 3 0 "[ . 1 ]"
1 7 ILE 2.069 0.957 11 1 "[ . 1+ ]"
1 8 ARG 0.125 0.048 7 0 "[ . 1 ]"
1 9 ALA 1.091 0.089 4 0 "[ . 1 ]"
1 10 ILE 3.581 0.125 13 0 "[ . 1 ]"
1 11 ARG 1.755 0.088 8 0 "[ . 1 ]"
1 12 ARG 1.053 0.076 6 0 "[ . 1 ]"
1 13 ILE 2.518 0.146 10 0 "[ . 1 ]"
1 14 ALA 0.381 0.094 5 0 "[ . 1 ]"
1 15 VAL 1.366 0.135 5 0 "[ . 1 ]"
1 16 PRO 1.212 0.135 5 0 "[ . 1 ]"
1 17 VAL 2.479 0.244 2 0 "[ . 1 ]"
1 18 VAL 1.241 0.407 6 0 "[ . 1 ]"
1 19 SER 0.957 0.071 5 0 "[ . 1 ]"
1 20 THR 1.616 0.071 5 0 "[ . 1 ]"
1 21 LEU 1.482 0.069 12 0 "[ . 1 ]"
1 22 PHE 5.671 0.407 6 0 "[ . 1 ]"
1 23 PRO 3.047 0.205 2 0 "[ . 1 ]"
1 24 PRO 1.830 0.179 3 0 "[ . 1 ]"
1 25 ALA 1.719 0.315 2 0 "[ . 1 ]"
1 26 ALA 0.457 0.089 10 0 "[ . 1 ]"
1 27 PRO 1.072 0.129 5 0 "[ . 1 ]"
1 28 LEU 0.967 0.305 2 0 "[ . 1 ]"
1 29 ALA 0.626 0.092 6 0 "[ . 1 ]"
1 30 HIS 0.537 0.091 13 0 "[ . 1 ]"
1 31 ALA 0.907 0.091 9 0 "[ . 1 ]"
1 32 ILE 1.955 0.098 10 0 "[ . 1 ]"
1 33 GLY 0.628 0.093 10 0 "[ . 1 ]"
1 34 GLU 1.354 0.098 10 0 "[ . 1 ]"
1 35 GLY 0.930 0.087 6 0 "[ . 1 ]"
1 36 VAL 2.519 0.555 3 1 "[ + . 1 ]"
1 37 ASP 2.795 0.171 3 0 "[ . 1 ]"
1 38 TYR 2.721 0.105 9 0 "[ . 1 ]"
1 39 LEU 2.320 0.555 3 1 "[ + . 1 ]"
1 40 LEU 1.497 0.099 3 0 "[ . 1 ]"
1 41 GLY 1.914 0.115 13 0 "[ . 1 ]"
1 42 ASP 2.138 0.144 2 0 "[ . 1 ]"
1 43 GLU 0.847 0.144 2 0 "[ . 1 ]"
1 44 ALA 0.038 0.031 1 0 "[ . 1 ]"
1 45 GLN 0.038 0.031 1 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 PHE H 1 3 PHE HB3 4.000 . 4.000 3.590 3.484 4.060 0.060 9 0 "[ . 1 ]" 1
2 1 3 PHE H 1 3 PHE HB2 3.000 . 3.000 2.467 2.099 3.126 0.126 9 0 "[ . 1 ]" 1
3 1 4 LYS H 1 4 LYS QD 5.500 . 5.500 3.712 2.605 4.416 . 0 0 "[ . 1 ]" 1
4 1 5 ASP H 1 5 ASP QB 3.500 . 3.500 2.165 1.993 2.638 . 0 0 "[ . 1 ]" 1
5 1 6 ILE H 1 6 ILE HA 3.000 . 3.000 2.895 2.863 2.960 . 0 0 "[ . 1 ]" 1
6 1 6 ILE H 1 6 ILE HB 3.000 . 3.000 2.576 2.462 2.621 . 0 0 "[ . 1 ]" 1
7 1 6 ILE H 1 6 ILE HG13 4.000 . 4.000 2.313 2.081 2.609 . 0 0 "[ . 1 ]" 1
8 1 6 ILE H 1 6 ILE HG12 4.000 . 4.000 2.258 2.104 2.423 . 0 0 "[ . 1 ]" 1
9 1 6 ILE H 1 6 ILE MG 4.500 . 4.500 3.719 3.706 3.754 . 0 0 "[ . 1 ]" 1
10 1 7 ILE H 1 7 ILE HA 3.000 . 3.000 2.874 2.855 2.895 . 0 0 "[ . 1 ]" 1
11 1 7 ILE H 1 7 ILE HB 3.000 . 3.000 2.549 2.368 2.661 . 0 0 "[ . 1 ]" 1
12 1 7 ILE H 1 7 ILE HG13 4.500 . 4.500 2.406 1.943 3.428 . 0 0 "[ . 1 ]" 1
13 1 7 ILE H 1 7 ILE HG12 4.500 . 4.500 2.342 1.841 3.352 . 0 0 "[ . 1 ]" 1
14 1 8 ARG H 1 8 ARG QG 4.500 . 4.500 2.991 1.799 3.951 0.001 11 0 "[ . 1 ]" 1
15 1 9 ALA H 1 9 ALA HA 3.000 . 3.000 2.897 2.874 2.933 . 0 0 "[ . 1 ]" 1
16 1 9 ALA H 1 9 ALA MB 3.500 . 3.500 2.174 2.167 2.180 . 0 0 "[ . 1 ]" 1
17 1 10 ILE H 1 10 ILE HA 3.000 . 3.000 2.902 2.879 2.934 . 0 0 "[ . 1 ]" 1
18 1 10 ILE H 1 10 ILE HB 3.000 . 3.000 2.420 1.966 2.562 . 0 0 "[ . 1 ]" 1
19 1 10 ILE H 1 10 ILE HG13 4.500 . 4.500 2.811 2.493 3.914 . 0 0 "[ . 1 ]" 1
20 1 10 ILE H 1 10 ILE HG12 4.500 . 4.500 2.354 2.113 3.839 . 0 0 "[ . 1 ]" 1
21 1 11 ARG H 1 11 ARG QG 5.000 . 5.000 3.685 3.006 4.014 . 0 0 "[ . 1 ]" 1
22 1 12 ARG H 1 12 ARG HA 3.000 . 3.000 2.970 2.931 3.019 0.019 1 0 "[ . 1 ]" 1
23 1 12 ARG H 1 12 ARG QB 3.500 . 3.500 2.204 1.953 2.476 . 0 0 "[ . 1 ]" 1
24 1 12 ARG H 1 12 ARG QG 4.500 . 4.500 2.700 2.000 3.715 . 0 0 "[ . 1 ]" 1
25 1 13 ILE H 1 13 ILE HA 3.000 . 3.000 2.945 2.903 2.983 . 0 0 "[ . 1 ]" 1
26 1 13 ILE H 1 13 ILE HB 3.000 . 3.000 2.371 2.246 2.541 . 0 0 "[ . 1 ]" 1
27 1 13 ILE H 1 13 ILE HG13 5.000 . 5.000 4.487 4.404 4.608 . 0 0 "[ . 1 ]" 1
28 1 13 ILE H 1 13 ILE HG12 5.000 . 5.000 4.449 4.313 4.619 . 0 0 "[ . 1 ]" 1
29 1 13 ILE H 1 13 ILE MG 4.500 . 4.500 2.102 1.916 2.285 . 0 0 "[ . 1 ]" 1
30 1 15 VAL H 1 15 VAL HB 2.500 . 2.500 2.441 2.269 2.584 0.084 1 0 "[ . 1 ]" 1
31 1 15 VAL H 1 15 VAL MG2 4.000 . 4.000 2.000 1.768 2.293 0.032 1 0 "[ . 1 ]" 1
32 1 17 VAL H 1 17 VAL HB 3.000 . 3.000 2.618 2.555 2.680 . 0 0 "[ . 1 ]" 1
33 1 17 VAL H 1 17 VAL MG1 4.500 . 4.500 3.708 3.700 3.722 . 0 0 "[ . 1 ]" 1
34 1 17 VAL H 1 17 VAL MG2 4.000 . 4.000 1.618 1.556 1.710 0.244 2 0 "[ . 1 ]" 1
35 1 18 VAL H 1 18 VAL HB 3.000 . 3.000 2.388 2.222 2.496 . 0 0 "[ . 1 ]" 1
36 1 18 VAL H 1 18 VAL MG1 4.500 . 4.500 3.702 3.667 3.717 . 0 0 "[ . 1 ]" 1
37 1 18 VAL H 1 18 VAL MG2 4.000 . 4.000 1.922 1.749 2.216 0.051 8 0 "[ . 1 ]" 1
38 1 19 SER H 1 19 SER HA 3.000 . 3.000 2.896 2.857 2.926 . 0 0 "[ . 1 ]" 1
39 1 19 SER H 1 19 SER HB3 3.500 . 3.500 3.476 3.349 3.536 0.036 10 0 "[ . 1 ]" 1
40 1 19 SER H 1 19 SER HB2 3.500 . 3.500 2.680 2.478 3.046 . 0 0 "[ . 1 ]" 1
41 1 20 THR H 1 20 THR HA 3.000 . 3.000 3.025 2.930 3.055 0.055 7 0 "[ . 1 ]" 1
42 1 20 THR H 1 20 THR MG 4.500 . 4.500 3.589 3.207 3.813 . 0 0 "[ . 1 ]" 1
43 1 21 LEU H 1 21 LEU HA 3.000 . 3.000 3.047 2.979 3.069 0.069 12 0 "[ . 1 ]" 1
44 1 21 LEU H 1 21 LEU MD1 5.000 . 5.000 3.536 2.459 4.067 . 0 0 "[ . 1 ]" 1
45 1 21 LEU H 1 21 LEU MD2 5.500 . 5.500 3.444 2.561 4.450 . 0 0 "[ . 1 ]" 1
46 1 22 PHE H 1 22 PHE HB3 3.500 . 3.500 3.423 3.206 3.603 0.103 6 0 "[ . 1 ]" 1
47 1 22 PHE H 1 22 PHE HB2 3.000 . 3.000 2.275 1.972 2.915 . 0 0 "[ . 1 ]" 1
48 1 29 ALA H 1 29 ALA HA 3.000 . 3.000 2.854 2.837 2.893 . 0 0 "[ . 1 ]" 1
49 1 29 ALA H 1 29 ALA MB 3.500 . 3.500 2.179 2.163 2.194 . 0 0 "[ . 1 ]" 1
50 1 31 ALA H 1 31 ALA HA 3.000 . 3.000 2.896 2.830 2.936 . 0 0 "[ . 1 ]" 1
51 1 31 ALA H 1 31 ALA MB 3.500 . 3.500 2.167 2.160 2.175 . 0 0 "[ . 1 ]" 1
52 1 32 ILE H 1 32 ILE HB 3.500 . 3.500 2.529 1.939 2.688 . 0 0 "[ . 1 ]" 1
53 1 32 ILE H 1 32 ILE HG13 4.500 . 4.500 2.541 2.169 3.823 . 0 0 "[ . 1 ]" 1
54 1 32 ILE H 1 32 ILE HG12 4.500 . 4.500 2.332 1.956 3.635 . 0 0 "[ . 1 ]" 1
55 1 33 GLY H 1 33 GLY HA3 3.000 . 3.000 2.539 2.354 3.034 0.034 8 0 "[ . 1 ]" 1
56 1 34 GLU H 1 34 GLU HA 3.000 . 3.000 2.771 2.395 3.061 0.061 1 0 "[ . 1 ]" 1
57 1 34 GLU H 1 34 GLU QG 5.000 . 5.000 2.286 1.760 3.970 0.040 8 0 "[ . 1 ]" 1
58 1 35 GLY H 1 35 GLY HA3 3.000 . 3.000 2.360 2.348 2.377 . 0 0 "[ . 1 ]" 1
59 1 35 GLY H 1 35 GLY HA2 3.000 . 3.000 2.884 2.839 2.966 . 0 0 "[ . 1 ]" 1
60 1 36 VAL H 1 36 VAL HB 3.500 . 3.500 2.788 2.179 3.565 0.065 13 0 "[ . 1 ]" 1
61 1 36 VAL H 1 36 VAL MG1 4.500 . 4.500 2.816 2.013 3.709 . 0 0 "[ . 1 ]" 1
62 1 37 ASP H 1 37 ASP HA 3.000 . 3.000 2.889 2.864 2.913 . 0 0 "[ . 1 ]" 1
63 1 37 ASP H 1 37 ASP HB3 3.000 . 3.000 2.360 2.040 2.979 . 0 0 "[ . 1 ]" 1
64 1 37 ASP H 1 37 ASP HB2 3.500 . 3.500 2.594 2.025 2.986 . 0 0 "[ . 1 ]" 1
65 1 38 TYR H 1 38 TYR HA 3.000 . 3.000 2.888 2.853 2.938 . 0 0 "[ . 1 ]" 1
66 1 38 TYR H 1 38 TYR QB 3.500 . 3.500 2.099 1.929 2.190 . 0 0 "[ . 1 ]" 1
67 1 39 LEU H 1 39 LEU HA 3.000 . 3.000 2.944 2.880 3.019 0.019 13 0 "[ . 1 ]" 1
68 1 39 LEU H 1 39 LEU QB 3.500 . 3.500 2.084 1.995 2.530 . 0 0 "[ . 1 ]" 1
69 1 39 LEU H 1 39 LEU MD1 4.000 . 4.000 2.434 2.108 3.190 . 0 0 "[ . 1 ]" 1
70 1 40 LEU H 1 40 LEU HA 3.000 . 3.000 2.973 2.909 3.049 0.049 13 0 "[ . 1 ]" 1
71 1 40 LEU H 1 40 LEU MD1 5.500 . 5.500 3.451 2.486 4.207 . 0 0 "[ . 1 ]" 1
72 1 40 LEU H 1 40 LEU MD2 5.500 . 5.500 3.647 2.551 4.491 . 0 0 "[ . 1 ]" 1
73 1 41 GLY H 1 41 GLY HA3 3.000 . 3.000 2.754 2.384 3.033 0.033 7 0 "[ . 1 ]" 1
74 1 41 GLY H 1 41 GLY HA2 3.000 . 3.000 2.728 2.350 3.022 0.022 4 0 "[ . 1 ]" 1
75 1 42 ASP H 1 42 ASP HA 3.000 . 3.000 2.823 2.380 3.052 0.052 10 0 "[ . 1 ]" 1
76 1 42 ASP H 1 42 ASP HB3 4.000 . 4.000 3.054 2.294 3.963 . 0 0 "[ . 1 ]" 1
77 1 42 ASP H 1 42 ASP HB2 3.500 . 3.500 2.821 2.033 3.632 0.132 2 0 "[ . 1 ]" 1
78 1 43 GLU H 1 43 GLU QG 5.000 . 5.000 2.574 1.825 4.077 . 0 0 "[ . 1 ]" 1
79 1 1 PHE HA 1 2 GLY H 3.000 . 3.000 2.541 2.303 2.756 . 0 0 "[ . 1 ]" 1
80 1 2 GLY H 1 3 PHE H 3.500 . 3.500 3.159 2.407 3.636 0.136 1 0 "[ . 1 ]" 1
81 1 2 GLY QA 1 3 PHE H 5.500 . 5.500 2.461 2.183 2.752 . 0 0 "[ . 1 ]" 1
82 1 2 GLY QA 1 4 LYS H 5.000 . 5.000 3.725 3.367 4.355 . 0 0 "[ . 1 ]" 1
83 1 3 PHE H 1 4 LYS H 3.500 . 3.500 2.853 2.210 3.580 0.080 9 0 "[ . 1 ]" 1
84 1 3 PHE HA 1 4 LYS H 4.500 . 4.500 3.584 3.516 3.616 . 0 0 "[ . 1 ]" 1
85 1 3 PHE HB3 1 4 LYS H 3.500 . 3.500 3.295 2.180 3.619 0.119 10 0 "[ . 1 ]" 1
86 1 3 PHE HB2 1 4 LYS H 3.000 . 3.000 2.641 2.340 3.058 0.058 13 0 "[ . 1 ]" 1
87 1 3 PHE HA 1 6 ILE H 3.500 . 3.500 3.164 2.955 3.353 . 0 0 "[ . 1 ]" 1
88 1 3 PHE HA 1 6 ILE HB 3.500 . 3.500 2.710 2.350 3.190 . 0 0 "[ . 1 ]" 1
89 1 3 PHE HA 1 6 ILE MG 5.500 . 5.500 3.943 3.523 4.550 . 0 0 "[ . 1 ]" 1
90 1 3 PHE QD 1 6 ILE MD 7.000 2.300 7.000 3.566 2.518 5.303 . 0 0 "[ . 1 ]" 1
91 1 3 PHE HA 1 7 ILE H 4.500 . 4.500 3.922 3.780 4.093 . 0 0 "[ . 1 ]" 1
92 1 3 PHE QD 1 7 ILE MD 7.000 2.800 7.000 4.221 1.843 5.171 0.957 11 1 "[ . 1+ ]" 1
93 1 3 PHE HB3 1 7 ILE MD 5.500 . 5.500 3.232 2.957 3.525 . 0 0 "[ . 1 ]" 1
94 1 3 PHE HB2 1 7 ILE MD 5.500 . 5.500 4.401 4.219 4.502 . 0 0 "[ . 1 ]" 1
95 1 4 LYS HA 1 4 LYS QD 4.500 . 4.500 3.500 1.912 4.278 . 0 0 "[ . 1 ]" 1
96 1 4 LYS H 1 5 ASP H 4.000 . 4.000 2.913 2.722 3.006 . 0 0 "[ . 1 ]" 1
97 1 4 LYS HA 1 5 ASP H 4.000 . 4.000 3.587 3.524 3.623 . 0 0 "[ . 1 ]" 1
98 1 4 LYS QB 1 5 ASP H 5.000 . 5.000 2.710 2.432 3.460 . 0 0 "[ . 1 ]" 1
99 1 4 LYS QG 1 5 ASP H 5.000 . 5.000 3.833 1.854 4.371 . 0 0 "[ . 1 ]" 1
100 1 4 LYS H 1 6 ILE H 4.500 . 4.500 4.294 4.130 4.581 0.081 9 0 "[ . 1 ]" 1
101 1 4 LYS HA 1 6 ILE H 4.500 . 4.500 4.466 4.091 4.545 0.045 13 0 "[ . 1 ]" 1
102 1 4 LYS HA 1 7 ILE H 3.500 . 3.500 3.384 3.152 3.521 0.021 3 0 "[ . 1 ]" 1
103 1 4 LYS HA 1 7 ILE HG13 4.500 . 4.500 2.410 1.840 3.206 . 0 0 "[ . 1 ]" 1
104 1 4 LYS HA 1 7 ILE MG 5.000 . 5.000 3.802 3.265 4.101 . 0 0 "[ . 1 ]" 1
105 1 4 LYS HA 1 7 ILE HB 3.500 . 3.500 2.647 1.951 3.119 . 0 0 "[ . 1 ]" 1
106 1 5 ASP H 1 6 ILE H 3.000 . 3.000 2.567 2.360 2.801 . 0 0 "[ . 1 ]" 1
107 1 5 ASP HA 1 6 ILE H 4.000 . 4.000 3.569 3.550 3.592 . 0 0 "[ . 1 ]" 1
108 1 5 ASP QB 1 6 ILE H 4.500 . 4.500 2.661 2.392 3.502 . 0 0 "[ . 1 ]" 1
109 1 5 ASP H 1 7 ILE H 4.500 . 4.500 3.995 3.828 4.102 . 0 0 "[ . 1 ]" 1
110 1 5 ASP HA 1 7 ILE H 4.500 . 4.500 4.375 4.119 4.509 0.009 12 0 "[ . 1 ]" 1
111 1 5 ASP HA 1 8 ARG QB 4.500 . 4.500 2.665 2.092 3.916 . 0 0 "[ . 1 ]" 1
112 1 5 ASP QB 1 8 ARG QD 6.500 . 6.500 4.366 3.407 5.205 . 0 0 "[ . 1 ]" 1
113 1 5 ASP HA 1 8 ARG H 4.000 . 4.000 3.293 3.013 3.789 . 0 0 "[ . 1 ]" 1
114 1 5 ASP HA 1 9 ALA H 4.500 . 4.500 4.214 3.936 4.538 0.038 13 0 "[ . 1 ]" 1
115 1 6 ILE HA 1 6 ILE HB 3.000 . 3.000 3.082 3.076 3.090 0.090 3 0 "[ . 1 ]" 1
116 1 6 ILE HA 1 6 ILE HG13 4.000 . 4.000 3.696 3.602 3.767 . 0 0 "[ . 1 ]" 1
117 1 6 ILE HA 1 6 ILE HG12 3.500 . 3.500 2.503 2.446 2.569 . 0 0 "[ . 1 ]" 1
118 1 6 ILE H 1 7 ILE H 3.000 . 3.000 2.621 2.353 2.725 . 0 0 "[ . 1 ]" 1
119 1 6 ILE HA 1 7 ILE H 4.000 . 4.000 3.585 3.561 3.602 . 0 0 "[ . 1 ]" 1
120 1 6 ILE MG 1 7 ILE H 4.500 . 4.500 3.644 3.490 3.749 . 0 0 "[ . 1 ]" 1
121 1 6 ILE H 1 8 ARG H 4.500 . 4.500 4.084 3.914 4.270 . 0 0 "[ . 1 ]" 1
122 1 6 ILE HA 1 8 ARG H 4.500 . 4.500 4.307 4.184 4.479 . 0 0 "[ . 1 ]" 1
123 1 6 ILE HA 1 9 ALA H 3.500 . 3.500 3.223 3.118 3.327 . 0 0 "[ . 1 ]" 1
124 1 6 ILE HA 1 9 ALA MB 4.000 . 4.000 2.505 2.183 2.799 . 0 0 "[ . 1 ]" 1
125 1 6 ILE MG 1 9 ALA H 6.000 . 6.000 4.577 4.429 4.686 . 0 0 "[ . 1 ]" 1
126 1 7 ILE HA 1 7 ILE HB 3.000 . 3.000 3.081 3.076 3.089 0.089 12 0 "[ . 1 ]" 1
127 1 7 ILE HA 1 7 ILE HG13 4.000 . 4.000 3.596 2.942 3.789 . 0 0 "[ . 1 ]" 1
128 1 7 ILE HA 1 7 ILE HG12 3.500 . 3.500 2.576 2.405 3.377 . 0 0 "[ . 1 ]" 1
129 1 7 ILE H 1 8 ARG H 4.000 . 4.000 2.723 2.643 2.797 . 0 0 "[ . 1 ]" 1
130 1 7 ILE HA 1 8 ARG H 4.500 . 4.500 3.588 3.563 3.617 . 0 0 "[ . 1 ]" 1
131 1 7 ILE H 1 9 ALA H 4.500 . 4.500 4.199 3.956 4.362 . 0 0 "[ . 1 ]" 1
132 1 7 ILE HA 1 9 ALA H 4.500 . 4.500 4.459 4.320 4.521 0.021 12 0 "[ . 1 ]" 1
133 1 7 ILE HA 1 10 ILE H 3.500 . 3.500 3.317 3.173 3.481 . 0 0 "[ . 1 ]" 1
134 1 7 ILE HA 1 10 ILE MG 5.500 . 5.500 3.710 2.294 4.294 . 0 0 "[ . 1 ]" 1
135 1 7 ILE HA 1 11 ARG H 4.500 . 4.500 3.847 3.638 4.140 . 0 0 "[ . 1 ]" 1
136 1 7 ILE HA 1 10 ILE HB 3.500 . 3.500 2.506 2.058 2.910 . 0 0 "[ . 1 ]" 1
137 1 8 ARG HA 1 9 ALA H 4.000 . 4.000 3.590 3.569 3.599 . 0 0 "[ . 1 ]" 1
138 1 8 ARG QB 1 9 ALA H 4.500 . 4.500 2.497 2.253 3.452 . 0 0 "[ . 1 ]" 1
139 1 8 ARG HA 1 10 ILE H 4.500 . 4.500 4.503 4.468 4.548 0.048 7 0 "[ . 1 ]" 1
140 1 8 ARG H 1 10 ILE H 4.500 . 4.500 4.125 4.013 4.278 . 0 0 "[ . 1 ]" 1
141 1 8 ARG HA 1 11 ARG H 3.500 . 3.500 3.330 3.165 3.502 0.002 7 0 "[ . 1 ]" 1
142 1 8 ARG HA 1 11 ARG QB 4.500 . 4.500 2.431 1.970 2.746 . 0 0 "[ . 1 ]" 1
143 1 9 ALA H 1 10 ILE H 3.000 . 3.000 2.687 2.539 2.785 . 0 0 "[ . 1 ]" 1
144 1 9 ALA HA 1 10 ILE H 3.500 . 3.500 3.579 3.560 3.589 0.089 4 0 "[ . 1 ]" 1
145 1 9 ALA MB 1 10 ILE H 4.500 . 4.500 2.325 2.249 2.397 . 0 0 "[ . 1 ]" 1
146 1 9 ALA HA 1 11 ARG H 4.500 . 4.500 4.344 4.240 4.495 . 0 0 "[ . 1 ]" 1
147 1 9 ALA HA 1 12 ARG H 4.500 . 4.500 3.365 3.148 3.695 . 0 0 "[ . 1 ]" 1
148 1 9 ALA HA 1 12 ARG QB 4.500 . 4.500 2.721 2.317 3.654 . 0 0 "[ . 1 ]" 1
149 1 9 ALA HA 1 13 ILE H 4.500 . 4.500 3.990 3.692 4.393 . 0 0 "[ . 1 ]" 1
150 1 9 ALA MB 1 13 ILE MG 6.000 . 6.000 3.973 3.854 4.004 . 0 0 "[ . 1 ]" 1
151 1 10 ILE HA 1 10 ILE HB 3.000 . 3.000 3.058 2.871 3.082 0.082 12 0 "[ . 1 ]" 1
152 1 10 ILE HA 1 10 ILE HG13 4.500 . 4.500 3.708 3.332 3.783 . 0 0 "[ . 1 ]" 1
153 1 10 ILE HA 1 10 ILE HG12 4.500 . 4.500 2.457 1.969 2.563 . 0 0 "[ . 1 ]" 1
154 1 10 ILE HA 1 11 ARG H 3.500 . 3.500 3.575 3.546 3.588 0.088 8 0 "[ . 1 ]" 1
155 1 10 ILE HA 1 12 ARG H 4.500 . 4.500 4.158 3.872 4.391 . 0 0 "[ . 1 ]" 1
156 1 10 ILE HA 1 13 ILE HG13 5.000 . 5.000 4.995 4.955 5.024 0.024 5 0 "[ . 1 ]" 1
157 1 10 ILE HA 1 13 ILE HB 3.500 . 3.500 3.536 3.451 3.625 0.125 13 0 "[ . 1 ]" 1
158 1 10 ILE HA 1 14 ALA H 4.500 . 4.500 3.597 3.338 3.776 . 0 0 "[ . 1 ]" 1
159 1 10 ILE HA 1 13 ILE H 4.000 . 4.000 3.223 3.084 3.413 . 0 0 "[ . 1 ]" 1
160 1 11 ARG HA 1 11 ARG QD 4.500 . 4.500 2.465 1.918 3.925 . 0 0 "[ . 1 ]" 1
161 1 11 ARG H 1 12 ARG H 3.500 . 3.500 2.647 2.538 2.740 . 0 0 "[ . 1 ]" 1
162 1 11 ARG HA 1 12 ARG H 3.500 . 3.500 3.560 3.510 3.576 0.076 6 0 "[ . 1 ]" 1
163 1 11 ARG HA 1 14 ALA H 4.000 . 4.000 3.599 3.333 3.858 . 0 0 "[ . 1 ]" 1
164 1 11 ARG HA 1 14 ALA MB 4.500 . 4.500 2.663 2.360 3.001 . 0 0 "[ . 1 ]" 1
165 1 11 ARG QD 1 15 VAL MG1 7.000 . 7.000 5.082 4.944 5.225 . 0 0 "[ . 1 ]" 1
166 1 11 ARG QD 1 15 VAL MG2 6.500 . 6.500 3.239 2.900 3.799 . 0 0 "[ . 1 ]" 1
167 1 12 ARG H 1 13 ILE H 3.500 . 3.500 2.541 2.237 2.686 . 0 0 "[ . 1 ]" 1
168 1 12 ARG HA 1 15 VAL MG2 5.000 . 5.000 1.939 1.734 2.177 0.066 2 0 "[ . 1 ]" 1
169 1 12 ARG HA 1 15 VAL H 3.500 . 3.500 3.484 3.371 3.574 0.074 1 0 "[ . 1 ]" 1
170 1 13 ILE HA 1 15 VAL H 4.500 . 4.500 3.813 3.576 4.095 . 0 0 "[ . 1 ]" 1
171 1 13 ILE HA 1 13 ILE HB 2.500 . 2.500 2.601 2.561 2.646 0.146 10 0 "[ . 1 ]" 1
172 1 13 ILE H 1 14 ALA H 3.000 . 3.000 2.504 2.221 2.687 . 0 0 "[ . 1 ]" 1
173 1 13 ILE HA 1 14 ALA H 4.000 . 4.000 3.533 3.511 3.567 . 0 0 "[ . 1 ]" 1
174 1 13 ILE HB 1 14 ALA H 4.000 . 4.000 3.898 3.828 3.960 . 0 0 "[ . 1 ]" 1
175 1 13 ILE HG12 1 14 ALA H 5.000 . 5.000 4.808 4.513 5.094 0.094 5 0 "[ . 1 ]" 1
176 1 13 ILE MG 1 14 ALA H 4.500 . 4.500 2.175 2.086 2.269 . 0 0 "[ . 1 ]" 1
177 1 13 ILE HA 1 16 PRO HD3 4.500 . 4.500 4.339 3.887 4.590 0.090 11 0 "[ . 1 ]" 1
178 1 13 ILE HA 1 16 PRO HD2 4.000 . 4.000 3.749 3.203 4.058 0.058 13 0 "[ . 1 ]" 1
179 1 14 ALA H 1 15 VAL H 3.000 . 3.000 2.531 2.459 2.638 . 0 0 "[ . 1 ]" 1
180 1 14 ALA HA 1 15 VAL H 3.500 . 3.500 3.419 3.321 3.534 0.034 10 0 "[ . 1 ]" 1
181 1 14 ALA MB 1 15 VAL H 4.500 . 4.500 3.110 2.782 3.331 . 0 0 "[ . 1 ]" 1
182 1 14 ALA HA 1 17 VAL H 4.000 . 4.000 2.937 2.800 3.130 . 0 0 "[ . 1 ]" 1
183 1 14 ALA HA 1 17 VAL HB 3.500 . 3.500 2.458 2.022 3.000 . 0 0 "[ . 1 ]" 1
184 1 14 ALA HA 1 18 VAL H 5.000 . 5.000 3.700 3.402 4.053 . 0 0 "[ . 1 ]" 1
185 1 14 ALA MB 1 18 VAL MG2 6.000 . 6.000 2.144 2.036 2.297 . 0 0 "[ . 1 ]" 1
186 1 14 ALA MB 1 18 VAL MG1 6.500 . 6.500 4.404 4.361 4.434 . 0 0 "[ . 1 ]" 1
187 1 15 VAL HA 1 15 VAL MG2 3.500 . 3.500 2.307 2.226 2.413 . 0 0 "[ . 1 ]" 1
188 1 15 VAL H 1 16 PRO HD3 3.500 . 3.500 3.239 3.087 3.461 . 0 0 "[ . 1 ]" 1
189 1 15 VAL H 1 16 PRO HD2 3.000 . 3.000 2.350 2.193 2.478 . 0 0 "[ . 1 ]" 1
190 1 15 VAL HB 1 16 PRO HD3 3.500 . 3.500 1.769 1.665 1.999 0.135 5 0 "[ . 1 ]" 1
191 1 15 VAL HB 1 16 PRO HD2 3.000 . 3.000 2.560 2.398 2.713 . 0 0 "[ . 1 ]" 1
192 1 15 VAL H 1 17 VAL H 4.500 . 4.500 4.279 3.976 4.506 0.006 2 0 "[ . 1 ]" 1
193 1 15 VAL HA 1 18 VAL MG1 5.000 . 5.000 4.053 3.743 4.108 . 0 0 "[ . 1 ]" 1
194 1 15 VAL HA 1 18 VAL MG2 5.500 . 5.500 3.067 2.592 3.460 . 0 0 "[ . 1 ]" 1
195 1 15 VAL HA 1 18 VAL HB 3.500 . 3.500 2.976 2.690 3.148 . 0 0 "[ . 1 ]" 1
196 1 15 VAL HA 1 18 VAL H 4.000 . 4.000 3.779 3.578 3.917 . 0 0 "[ . 1 ]" 1
197 1 16 PRO HA 1 17 VAL H 4.000 . 4.000 3.587 3.567 3.610 . 0 0 "[ . 1 ]" 1
198 1 16 PRO HB3 1 17 VAL H 4.500 . 4.500 4.049 3.977 4.133 . 0 0 "[ . 1 ]" 1
199 1 16 PRO HB2 1 17 VAL H 4.000 . 4.000 3.107 2.930 3.269 . 0 0 "[ . 1 ]" 1
200 1 16 PRO HG3 1 17 VAL H 4.500 . 4.500 3.764 3.670 3.878 . 0 0 "[ . 1 ]" 1
201 1 16 PRO HG2 1 17 VAL H 3.500 . 3.500 2.188 2.043 2.369 . 0 0 "[ . 1 ]" 1
202 1 16 PRO HD3 1 17 VAL H 4.500 . 4.500 3.834 3.744 3.958 . 0 0 "[ . 1 ]" 1
203 1 16 PRO HD2 1 17 VAL H 4.000 . 4.000 2.622 2.400 2.844 . 0 0 "[ . 1 ]" 1
204 1 16 PRO HA 1 18 VAL H 4.500 . 4.500 4.347 4.120 4.536 0.036 10 0 "[ . 1 ]" 1
205 1 16 PRO HA 1 19 SER H 3.500 . 3.500 3.402 3.175 3.474 . 0 0 "[ . 1 ]" 1
206 1 16 PRO HA 1 19 SER HB3 4.500 . 4.500 4.339 4.076 4.566 0.066 3 0 "[ . 1 ]" 1
207 1 16 PRO HA 1 19 SER HB2 3.500 . 3.500 3.074 2.541 3.530 0.030 11 0 "[ . 1 ]" 1
208 1 17 VAL H 1 18 VAL H 3.000 . 3.000 2.683 2.592 2.779 . 0 0 "[ . 1 ]" 1
209 1 17 VAL HA 1 18 VAL H 4.000 . 4.000 3.571 3.550 3.591 . 0 0 "[ . 1 ]" 1
210 1 17 VAL HB 1 18 VAL H 3.000 . 3.000 2.515 2.357 2.766 . 0 0 "[ . 1 ]" 1
211 1 17 VAL MG2 1 18 VAL H 5.500 . 5.500 3.554 3.501 3.637 . 0 0 "[ . 1 ]" 1
212 1 17 VAL HA 1 20 THR H 3.500 . 3.500 3.338 3.089 3.465 . 0 0 "[ . 1 ]" 1
213 1 17 VAL HA 1 20 THR HB 3.500 . 3.500 3.282 2.987 3.560 0.060 2 0 "[ . 1 ]" 1
214 1 17 VAL HA 1 20 THR MG 5.500 . 5.500 4.284 3.798 4.577 . 0 0 "[ . 1 ]" 1
215 1 18 VAL H 1 19 SER H 3.000 . 3.000 2.756 2.669 2.845 . 0 0 "[ . 1 ]" 1
216 1 18 VAL HA 1 19 SER H 4.000 . 4.000 3.598 3.575 3.616 . 0 0 "[ . 1 ]" 1
217 1 18 VAL HB 1 19 SER H 3.000 . 3.000 2.364 2.208 2.662 . 0 0 "[ . 1 ]" 1
218 1 18 VAL MG1 1 19 SER H 4.000 . 4.000 3.262 3.200 3.316 . 0 0 "[ . 1 ]" 1
219 1 18 VAL MG2 1 19 SER H 5.000 . 5.000 3.748 3.621 3.988 . 0 0 "[ . 1 ]" 1
220 1 18 VAL HA 1 20 THR H 4.500 . 4.500 4.062 3.814 4.520 0.020 11 0 "[ . 1 ]" 1
221 1 18 VAL HA 1 21 LEU H 4.000 . 4.000 3.181 3.059 3.307 . 0 0 "[ . 1 ]" 1
222 1 18 VAL HA 1 21 LEU QB 4.500 . 4.500 2.929 2.250 3.291 . 0 0 "[ . 1 ]" 1
223 1 18 VAL HA 1 22 PHE H 4.500 . 4.500 3.240 2.380 4.190 . 0 0 "[ . 1 ]" 1
224 1 18 VAL MG1 1 22 PHE QD 6.500 . 6.500 2.651 1.393 3.608 0.407 6 0 "[ . 1 ]" 1
225 1 18 VAL MG1 1 22 PHE HB3 5.500 . 5.500 3.104 2.336 4.062 . 0 0 "[ . 1 ]" 1
226 1 18 VAL MG1 1 22 PHE HB2 5.500 . 5.500 2.422 1.959 2.976 . 0 0 "[ . 1 ]" 1
227 1 18 VAL MG1 1 25 ALA MB 5.500 . 5.500 2.463 1.485 3.641 0.315 2 0 "[ . 1 ]" 1
228 1 19 SER H 1 20 THR H 3.000 . 3.000 2.768 2.676 2.879 . 0 0 "[ . 1 ]" 1
229 1 19 SER HA 1 20 THR H 4.500 . 4.500 3.548 3.504 3.605 . 0 0 "[ . 1 ]" 1
230 1 19 SER HB3 1 20 THR H 4.000 . 4.000 4.038 3.848 4.071 0.071 5 0 "[ . 1 ]" 1
231 1 19 SER HB2 1 20 THR H 3.500 . 3.500 2.803 2.382 3.003 . 0 0 "[ . 1 ]" 1
232 1 19 SER HA 1 26 ALA MB 4.500 . 4.500 3.525 3.358 3.721 . 0 0 "[ . 1 ]" 1
233 1 19 SER HB3 1 26 ALA MB 5.500 . 5.500 4.319 3.604 4.644 . 0 0 "[ . 1 ]" 1
234 1 20 THR HA 1 20 THR MG 3.500 . 3.500 2.210 2.172 2.256 . 0 0 "[ . 1 ]" 1
235 1 20 THR H 1 21 LEU H 3.000 . 3.000 2.305 2.092 2.648 . 0 0 "[ . 1 ]" 1
236 1 20 THR HA 1 21 LEU H 3.500 . 3.500 3.532 3.484 3.569 0.069 11 0 "[ . 1 ]" 1
237 1 20 THR MG 1 21 LEU H 5.000 . 5.000 4.196 4.046 4.301 . 0 0 "[ . 1 ]" 1
238 1 20 THR H 1 22 PHE H 4.500 . 4.500 3.817 3.578 4.190 . 0 0 "[ . 1 ]" 1
239 1 21 LEU H 1 22 PHE H 3.000 . 3.000 2.239 1.952 2.579 . 0 0 "[ . 1 ]" 1
240 1 21 LEU HA 1 22 PHE H 3.500 . 3.500 3.457 3.018 3.567 0.067 12 0 "[ . 1 ]" 1
241 1 22 PHE QD 1 23 PRO HD3 6.500 . 6.500 4.302 3.387 5.033 . 0 0 "[ . 1 ]" 1
242 1 22 PHE QD 1 23 PRO HD2 6.500 . 6.500 3.575 2.687 4.082 . 0 0 "[ . 1 ]" 1
243 1 22 PHE HA 1 23 PRO HD3 3.000 . 3.000 2.404 2.247 2.536 . 0 0 "[ . 1 ]" 1
244 1 22 PHE HA 1 23 PRO HD2 3.000 . 3.000 1.809 1.772 1.963 0.028 7 0 "[ . 1 ]" 1
245 1 22 PHE H 1 23 PRO HD3 4.500 . 4.500 4.543 4.424 4.644 0.144 12 0 "[ . 1 ]" 1
246 1 22 PHE H 1 23 PRO HD2 4.500 . 4.500 4.660 4.620 4.705 0.205 2 0 "[ . 1 ]" 1
247 1 22 PHE HB3 1 24 PRO HD2 3.500 . 3.500 1.978 1.867 2.200 . 0 0 "[ . 1 ]" 1
248 1 22 PHE HB3 1 24 PRO HD3 4.000 . 4.000 3.703 3.578 3.953 . 0 0 "[ . 1 ]" 1
249 1 22 PHE HB2 1 24 PRO HD3 5.000 . 5.000 5.122 5.076 5.179 0.179 3 0 "[ . 1 ]" 1
250 1 22 PHE QD 1 25 ALA MB 6.000 . 6.000 3.393 2.575 3.917 . 0 0 "[ . 1 ]" 1
251 1 22 PHE HB3 1 25 ALA MB 5.000 . 5.000 2.475 1.951 2.894 . 0 0 "[ . 1 ]" 1
252 1 22 PHE HB2 1 25 ALA MB 5.000 . 5.000 2.715 2.117 3.665 . 0 0 "[ . 1 ]" 1
253 1 23 PRO HA 1 24 PRO HD3 4.500 . 4.500 3.914 3.807 4.103 . 0 0 "[ . 1 ]" 1
254 1 23 PRO HA 1 24 PRO HD2 4.000 . 4.000 3.876 3.719 3.963 . 0 0 "[ . 1 ]" 1
255 1 23 PRO HA 1 26 ALA MB 5.500 . 5.500 2.845 2.042 3.611 . 0 0 "[ . 1 ]" 1
256 1 24 PRO HA 1 25 ALA H 3.500 . 3.500 3.390 2.708 3.595 0.095 13 0 "[ . 1 ]" 1
257 1 25 ALA HA 1 26 ALA H 3.500 . 3.500 3.353 2.567 3.589 0.089 10 0 "[ . 1 ]" 1
258 1 25 ALA MB 1 26 ALA H 4.500 . 4.500 2.836 1.942 3.756 . 0 0 "[ . 1 ]" 1
259 1 25 ALA HA 1 28 LEU QB 5.500 . 5.500 3.386 2.220 4.673 . 0 0 "[ . 1 ]" 1
260 1 25 ALA HA 1 28 LEU MD1 5.500 . 5.500 2.927 1.495 4.022 0.305 2 0 "[ . 1 ]" 1
261 1 25 ALA HA 1 28 LEU H 4.500 . 4.500 3.742 3.125 4.494 . 0 0 "[ . 1 ]" 1
262 1 26 ALA HA 1 27 PRO QD 5.500 . 5.500 3.473 3.214 3.534 . 0 0 "[ . 1 ]" 1
263 1 26 ALA H 1 27 PRO QD 4.000 . 4.000 2.056 1.724 2.253 0.076 13 0 "[ . 1 ]" 1
264 1 26 ALA MB 1 27 PRO QD 5.000 . 5.000 1.893 1.433 3.023 . 0 0 "[ . 1 ]" 1
265 1 26 ALA HA 1 29 ALA H 4.500 2.300 4.500 3.589 3.196 3.831 . 0 0 "[ . 1 ]" 1
266 1 26 ALA HA 1 29 ALA MB 4.000 . 4.000 2.972 2.426 3.210 . 0 0 "[ . 1 ]" 1
267 1 27 PRO QD 1 28 LEU H 5.500 . 5.500 2.660 2.181 2.969 . 0 0 "[ . 1 ]" 1
268 1 27 PRO HA 1 28 LEU H 3.500 . 3.500 3.545 3.515 3.629 0.129 5 0 "[ . 1 ]" 1
269 1 27 PRO HA 1 30 HIS QB 4.000 . 4.000 2.205 1.709 2.880 0.091 13 0 "[ . 1 ]" 1
270 1 27 PRO HA 1 30 HIS H 4.000 . 4.000 3.191 2.956 3.579 . 0 0 "[ . 1 ]" 1
271 1 27 PRO HA 1 29 ALA H 4.500 . 4.500 4.366 3.865 4.592 0.092 6 0 "[ . 1 ]" 1
272 1 28 LEU H 1 29 ALA H 3.500 . 3.500 2.590 2.484 2.653 . 0 0 "[ . 1 ]" 1
273 1 28 LEU HA 1 29 ALA H 4.000 . 4.000 3.588 3.544 3.608 . 0 0 "[ . 1 ]" 1
274 1 28 LEU QB 1 29 ALA H 5.000 . 5.000 2.708 2.331 3.550 . 0 0 "[ . 1 ]" 1
275 1 28 LEU HA 1 30 HIS H 4.500 . 4.500 4.015 3.859 4.110 . 0 0 "[ . 1 ]" 1
276 1 28 LEU HA 1 30 HIS QB 4.500 . 4.500 4.185 4.046 4.259 . 0 0 "[ . 1 ]" 1
277 1 29 ALA H 1 30 HIS H 3.500 . 3.500 2.594 2.461 2.688 . 0 0 "[ . 1 ]" 1
278 1 29 ALA HA 1 30 HIS H 3.500 . 3.500 3.524 3.508 3.538 0.038 8 0 "[ . 1 ]" 1
279 1 29 ALA MB 1 30 HIS H 4.500 . 4.500 2.467 2.401 2.524 . 0 0 "[ . 1 ]" 1
280 1 29 ALA HA 1 32 ILE H 3.500 . 3.500 3.258 3.084 3.393 . 0 0 "[ . 1 ]" 1
281 1 29 ALA HA 1 32 ILE HB 3.500 . 3.500 2.815 2.037 3.500 0.000 11 0 "[ . 1 ]" 1
282 1 29 ALA MB 1 32 ILE H 5.500 . 5.500 4.444 4.312 4.628 . 0 0 "[ . 1 ]" 1
283 1 29 ALA HA 1 32 ILE MG 5.000 . 5.000 3.901 2.519 4.196 . 0 0 "[ . 1 ]" 1
284 1 30 HIS H 1 31 ALA H 3.500 . 3.500 2.815 2.618 2.946 . 0 0 "[ . 1 ]" 1
285 1 30 HIS HA 1 31 ALA H 4.000 . 4.000 3.591 3.568 3.601 . 0 0 "[ . 1 ]" 1
286 1 30 HIS QB 1 31 ALA H 4.000 . 4.000 2.224 2.115 2.380 . 0 0 "[ . 1 ]" 1
287 1 30 HIS HD2 1 31 ALA HA 4.500 . 4.500 4.466 4.169 4.549 0.049 6 0 "[ . 1 ]" 1
288 1 30 HIS HA 1 33 GLY H 4.000 . 4.000 3.519 3.225 3.848 . 0 0 "[ . 1 ]" 1
289 1 31 ALA H 1 32 ILE H 3.500 . 3.500 2.720 2.567 2.934 . 0 0 "[ . 1 ]" 1
290 1 31 ALA HA 1 32 ILE H 3.500 . 3.500 3.558 3.522 3.591 0.091 9 0 "[ . 1 ]" 1
291 1 31 ALA MB 1 32 ILE H 4.500 . 4.500 2.544 2.328 2.753 . 0 0 "[ . 1 ]" 1
292 1 31 ALA HA 1 33 GLY H 4.500 . 4.500 4.075 3.495 4.523 0.023 6 0 "[ . 1 ]" 1
293 1 32 ILE HA 1 32 ILE HB 3.000 . 3.000 3.057 2.908 3.078 0.078 9 0 "[ . 1 ]" 1
294 1 32 ILE HA 1 32 ILE HG13 4.000 . 4.000 3.718 3.403 3.784 . 0 0 "[ . 1 ]" 1
295 1 32 ILE HA 1 32 ILE HG12 3.000 . 3.000 2.515 2.003 2.664 . 0 0 "[ . 1 ]" 1
296 1 32 ILE H 1 33 GLY H 3.500 . 3.500 2.633 2.316 2.876 . 0 0 "[ . 1 ]" 1
297 1 32 ILE HA 1 33 GLY H 4.000 . 4.000 3.495 2.946 3.584 . 0 0 "[ . 1 ]" 1
298 1 32 ILE MG 1 33 GLY H 5.000 . 5.000 3.750 2.432 4.271 . 0 0 "[ . 1 ]" 1
299 1 32 ILE HB 1 33 GLY H 4.000 . 4.000 2.918 2.406 4.054 0.054 12 0 "[ . 1 ]" 1
300 1 32 ILE HA 1 34 GLU H 4.500 . 4.500 4.137 3.432 4.598 0.098 10 0 "[ . 1 ]" 1
301 1 33 GLY H 1 34 GLU H 3.000 . 3.000 2.542 2.191 2.878 . 0 0 "[ . 1 ]" 1
302 1 33 GLY HA3 1 34 GLU H 3.500 . 3.500 3.209 2.665 3.558 0.058 7 0 "[ . 1 ]" 1
303 1 33 GLY HA2 1 34 GLU H 3.500 . 3.500 3.306 2.927 3.593 0.093 10 0 "[ . 1 ]" 1
304 1 34 GLU H 1 35 GLY H 3.500 . 3.500 2.698 1.819 3.105 . 0 0 "[ . 1 ]" 1
305 1 34 GLU HA 1 35 GLY H 3.500 . 3.500 3.251 2.808 3.582 0.082 8 0 "[ . 1 ]" 1
306 1 34 GLU QB 1 35 GLY H 5.000 . 5.000 3.268 2.370 3.963 . 0 0 "[ . 1 ]" 1
307 1 34 GLU HA 1 36 VAL H 4.500 . 4.500 4.140 3.608 4.506 0.006 2 0 "[ . 1 ]" 1
308 1 34 GLU HA 1 37 ASP HB3 3.500 . 3.500 2.558 1.798 3.410 0.002 4 0 "[ . 1 ]" 1
309 1 34 GLU HA 1 37 ASP HB2 3.500 . 3.500 3.240 2.303 3.568 0.068 6 0 "[ . 1 ]" 1
310 1 34 GLU HA 1 37 ASP H 3.500 . 3.500 3.087 2.852 3.366 . 0 0 "[ . 1 ]" 1
311 1 34 GLU HA 1 38 TYR H 4.500 . 4.500 3.977 3.569 4.415 . 0 0 "[ . 1 ]" 1
312 1 35 GLY H 1 36 VAL H 3.500 . 3.500 2.773 2.580 2.943 . 0 0 "[ . 1 ]" 1
313 1 35 GLY HA3 1 36 VAL H 4.000 . 4.000 2.752 2.635 2.885 . 0 0 "[ . 1 ]" 1
314 1 35 GLY HA2 1 36 VAL H 4.000 . 4.000 3.608 3.577 3.621 . 0 0 "[ . 1 ]" 1
315 1 35 GLY HA3 1 38 TYR H 4.500 2.800 4.500 4.551 4.500 4.587 0.087 6 0 "[ . 1 ]" 1
316 1 35 GLY HA2 1 38 TYR H 3.500 . 3.500 3.388 3.281 3.477 . 0 0 "[ . 1 ]" 1
317 1 35 GLY HA2 1 38 TYR QB 4.500 . 4.500 2.580 2.411 2.805 . 0 0 "[ . 1 ]" 1
318 1 35 GLY HA3 1 38 TYR QB 5.000 . 5.000 4.037 3.834 4.204 . 0 0 "[ . 1 ]" 1
319 1 36 VAL H 1 37 ASP H 3.500 . 3.500 2.663 2.549 2.801 . 0 0 "[ . 1 ]" 1
320 1 36 VAL HA 1 37 ASP H 3.500 . 3.500 3.575 3.555 3.595 0.095 11 0 "[ . 1 ]" 1
321 1 36 VAL HB 1 37 ASP H 3.500 . 3.500 3.128 2.355 3.671 0.171 3 0 "[ . 1 ]" 1
322 1 36 VAL MG1 1 37 ASP H 5.000 . 5.000 3.180 1.826 3.944 . 0 0 "[ . 1 ]" 1
323 1 36 VAL MG2 1 37 ASP H 4.500 . 4.500 3.085 1.747 3.915 0.053 1 0 "[ . 1 ]" 1
324 1 36 VAL HA 1 38 TYR H 4.500 . 4.500 4.379 4.222 4.505 0.005 1 0 "[ . 1 ]" 1
325 1 36 VAL HA 1 39 LEU H 3.500 . 3.500 3.348 3.247 3.467 . 0 0 "[ . 1 ]" 1
326 1 36 VAL HA 1 39 LEU QB 4.000 . 4.000 2.707 2.222 3.787 . 0 0 "[ . 1 ]" 1
327 1 36 VAL HA 1 39 LEU MD1 5.500 2.300 5.500 3.159 1.745 4.126 0.555 3 1 "[ + . 1 ]" 1
328 1 36 VAL HA 1 40 LEU H 4.500 . 4.500 4.084 3.886 4.526 0.026 13 0 "[ . 1 ]" 1
329 1 37 ASP H 1 38 TYR H 3.500 . 3.500 2.698 2.629 2.784 . 0 0 "[ . 1 ]" 1
330 1 37 ASP HA 1 38 TYR H 3.500 . 3.500 3.573 3.556 3.587 0.087 12 0 "[ . 1 ]" 1
331 1 37 ASP HB3 1 38 TYR H 4.000 . 4.000 2.522 2.302 2.740 . 0 0 "[ . 1 ]" 1
332 1 37 ASP HB2 1 38 TYR H 4.000 . 4.000 3.805 3.309 4.031 0.031 4 0 "[ . 1 ]" 1
333 1 37 ASP HA 1 40 LEU QB 4.500 . 4.500 2.480 1.900 3.637 . 0 0 "[ . 1 ]" 1
334 1 37 ASP HA 1 40 LEU H 3.500 . 3.500 3.231 2.939 3.443 . 0 0 "[ . 1 ]" 1
335 1 37 ASP HA 1 41 GLY H 4.500 . 4.500 3.850 1.984 4.577 0.077 2 0 "[ . 1 ]" 1
336 1 38 TYR H 1 39 LEU H 3.500 . 3.500 2.741 2.623 2.892 . 0 0 "[ . 1 ]" 1
337 1 38 TYR HA 1 39 LEU H 3.500 . 3.500 3.580 3.551 3.605 0.105 9 0 "[ . 1 ]" 1
338 1 38 TYR QB 1 39 LEU H 3.500 . 3.500 2.480 2.279 2.943 . 0 0 "[ . 1 ]" 1
339 1 38 TYR QD 1 39 LEU HA 5.500 . 5.500 3.555 3.208 4.124 . 0 0 "[ . 1 ]" 1
340 1 38 TYR QD 1 39 LEU QB 6.500 . 6.500 4.200 2.877 4.963 . 0 0 "[ . 1 ]" 1
341 1 38 TYR QD 1 39 LEU MD1 6.000 . 6.000 2.727 1.885 4.706 . 0 0 "[ . 1 ]" 1
342 1 38 TYR QD 1 39 LEU H 6.600 . 6.600 3.377 2.531 4.005 . 0 0 "[ . 1 ]" 1
343 1 39 LEU HA 1 39 LEU MD1 4.000 . 4.000 2.691 1.822 3.406 . 0 0 "[ . 1 ]" 1
344 1 39 LEU H 1 40 LEU H 3.500 . 3.500 2.554 2.330 2.723 . 0 0 "[ . 1 ]" 1
345 1 39 LEU HA 1 40 LEU H 3.500 . 3.500 3.533 3.423 3.569 0.069 4 0 "[ . 1 ]" 1
346 1 40 LEU HA 1 40 LEU MD2 4.500 . 4.500 2.964 1.701 3.763 0.099 9 0 "[ . 1 ]" 1
347 1 40 LEU HA 1 40 LEU MD1 4.000 . 4.000 2.218 1.776 3.363 0.024 12 0 "[ . 1 ]" 1
348 1 40 LEU H 1 41 GLY H 3.000 . 3.000 2.538 2.085 2.719 . 0 0 "[ . 1 ]" 1
349 1 40 LEU HA 1 41 GLY H 3.500 . 3.500 3.487 3.044 3.599 0.099 3 0 "[ . 1 ]" 1
350 1 41 GLY H 1 42 ASP H 3.500 . 3.500 2.975 2.150 3.609 0.109 1 0 "[ . 1 ]" 1
351 1 41 GLY HA3 1 42 ASP H 3.500 . 3.500 3.343 2.256 3.615 0.115 13 0 "[ . 1 ]" 1
352 1 41 GLY HA2 1 42 ASP H 3.500 . 3.500 2.832 2.203 3.560 0.060 4 0 "[ . 1 ]" 1
353 1 41 GLY HA3 1 43 GLU H 4.500 . 4.500 4.009 3.214 4.550 0.050 13 0 "[ . 1 ]" 1
354 1 41 GLY HA2 1 43 GLU H 4.500 . 4.500 3.954 3.301 4.534 0.034 13 0 "[ . 1 ]" 1
355 1 42 ASP H 1 43 GLU H 4.000 . 4.000 3.078 2.706 4.028 0.028 13 0 "[ . 1 ]" 1
356 1 42 ASP HA 1 43 GLU H 3.000 . 3.000 2.838 2.344 3.144 0.144 2 0 "[ . 1 ]" 1
357 1 42 ASP HB3 1 43 GLU H 4.500 . 4.500 4.243 4.044 4.508 0.008 2 0 "[ . 1 ]" 1
358 1 42 ASP HB2 1 43 GLU H 4.500 . 4.500 4.512 4.383 4.612 0.112 6 0 "[ . 1 ]" 1
359 1 44 ALA MB 1 45 GLN H 5.000 . 5.000 2.823 1.769 3.751 0.031 1 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 34
_Distance_constraint_stats_list.Viol_count 127
_Distance_constraint_stats_list.Viol_total 125.497
_Distance_constraint_stats_list.Viol_max 0.232
_Distance_constraint_stats_list.Viol_rms 0.0445
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.0760
_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 3 PHE 0.854 0.133 6 0 "[ . 1 ]"
1 4 LYS 0.011 0.011 9 0 "[ . 1 ]"
1 5 ASP 0.178 0.115 4 0 "[ . 1 ]"
1 6 ILE 0.937 0.126 7 0 "[ . 1 ]"
1 7 ILE 1.787 0.133 6 0 "[ . 1 ]"
1 8 ARG 0.159 0.076 5 0 "[ . 1 ]"
1 9 ALA 0.676 0.126 4 0 "[ . 1 ]"
1 10 ILE 1.636 0.131 9 0 "[ . 1 ]"
1 11 ARG 0.932 0.116 1 0 "[ . 1 ]"
1 12 ARG 0.149 0.076 5 0 "[ . 1 ]"
1 13 ILE 0.499 0.126 4 0 "[ . 1 ]"
1 14 ALA 3.140 0.232 9 0 "[ . 1 ]"
1 16 PRO 0.196 0.074 13 0 "[ . 1 ]"
1 17 VAL 0.457 0.077 6 0 "[ . 1 ]"
1 18 VAL 3.270 0.232 9 0 "[ . 1 ]"
1 20 THR 0.196 0.074 13 0 "[ . 1 ]"
1 21 LEU 0.457 0.077 6 0 "[ . 1 ]"
1 22 PHE 0.829 0.127 13 0 "[ . 1 ]"
1 27 PRO 0.054 0.024 3 0 "[ . 1 ]"
1 28 LEU 0.211 0.138 3 0 "[ . 1 ]"
1 31 ALA 0.054 0.024 3 0 "[ . 1 ]"
1 32 ILE 0.211 0.138 3 0 "[ . 1 ]"
1 34 GLU 0.959 0.164 6 0 "[ . 1 ]"
1 35 GLY 0.078 0.048 13 0 "[ . 1 ]"
1 36 VAL 0.171 0.074 4 0 "[ . 1 ]"
1 38 TYR 0.959 0.164 6 0 "[ . 1 ]"
1 39 LEU 0.078 0.048 13 0 "[ . 1 ]"
1 40 LEU 0.171 0.074 4 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 PHE O 1 7 ILE H 1.800 . 2.300 1.735 1.667 1.807 0.133 6 0 "[ . 1 ]" 2
2 1 3 PHE O 1 7 ILE N 2.800 2.500 3.300 2.739 2.693 2.789 . 0 0 "[ . 1 ]" 2
3 1 4 LYS O 1 8 ARG H 1.800 . 2.300 2.077 1.789 2.285 0.011 9 0 "[ . 1 ]" 2
4 1 4 LYS O 1 8 ARG N 2.800 2.500 3.300 3.033 2.796 3.285 . 0 0 "[ . 1 ]" 2
5 1 5 ASP O 1 9 ALA H 1.800 . 2.300 2.029 1.685 2.291 0.115 4 0 "[ . 1 ]" 2
6 1 5 ASP O 1 9 ALA N 2.800 2.500 3.300 3.015 2.695 3.282 . 0 0 "[ . 1 ]" 2
7 1 6 ILE O 1 10 ILE H 1.800 . 2.300 1.738 1.674 1.925 0.126 7 0 "[ . 1 ]" 2
8 1 6 ILE O 1 10 ILE N 2.800 2.500 3.300 2.747 2.686 2.923 . 0 0 "[ . 1 ]" 2
9 1 7 ILE O 1 11 ARG H 1.800 . 2.300 1.735 1.684 1.893 0.116 1 0 "[ . 1 ]" 2
10 1 7 ILE O 1 11 ARG N 2.800 2.500 3.300 2.693 2.617 2.866 . 0 0 "[ . 1 ]" 2
11 1 8 ARG O 1 12 ARG H 1.800 . 2.300 2.068 1.758 2.376 0.076 5 0 "[ . 1 ]" 2
12 1 8 ARG O 1 12 ARG N 2.800 2.500 3.300 2.984 2.690 3.262 . 0 0 "[ . 1 ]" 2
13 1 9 ALA O 1 13 ILE H 1.800 . 2.300 1.806 1.674 2.139 0.126 4 0 "[ . 1 ]" 2
14 1 9 ALA O 1 13 ILE N 2.800 2.500 3.300 2.800 2.684 3.168 . 0 0 "[ . 1 ]" 2
15 1 10 ILE O 1 14 ALA H 1.800 . 2.300 1.759 1.669 1.886 0.131 9 0 "[ . 1 ]" 2
16 1 10 ILE O 1 14 ALA N 2.800 2.500 3.300 2.664 2.589 2.809 . 0 0 "[ . 1 ]" 2
17 1 14 ALA O 1 18 VAL H 1.800 . 2.300 1.612 1.568 1.685 0.232 9 0 "[ . 1 ]" 2
18 1 14 ALA O 1 18 VAL N 2.800 2.500 3.300 2.619 2.556 2.686 . 0 0 "[ . 1 ]" 2
19 1 16 PRO O 1 20 THR H 1.800 . 2.300 2.291 2.204 2.374 0.074 13 0 "[ . 1 ]" 2
20 1 16 PRO O 1 20 THR N 2.800 2.500 3.300 3.140 3.013 3.272 . 0 0 "[ . 1 ]" 2
21 1 17 VAL O 1 21 LEU H 1.800 . 2.300 1.790 1.723 1.957 0.077 6 0 "[ . 1 ]" 2
22 1 17 VAL O 1 21 LEU N 2.800 2.500 3.300 2.662 2.554 2.813 . 0 0 "[ . 1 ]" 2
23 1 18 VAL O 1 22 PHE H 1.800 . 2.300 1.811 1.673 2.289 0.127 13 0 "[ . 1 ]" 2
24 1 18 VAL O 1 22 PHE N 2.800 2.500 3.300 2.630 2.549 2.691 . 0 0 "[ . 1 ]" 2
25 1 27 PRO O 1 31 ALA H 1.800 . 2.300 2.212 1.870 2.324 0.024 3 0 "[ . 1 ]" 2
26 1 27 PRO O 1 31 ALA N 2.800 2.500 3.300 3.174 2.864 3.297 . 0 0 "[ . 1 ]" 2
27 1 28 LEU O 1 32 ILE H 1.800 . 2.300 2.104 1.662 2.313 0.138 3 0 "[ . 1 ]" 2
28 1 28 LEU O 1 32 ILE N 2.800 2.500 3.300 3.051 2.691 3.293 . 0 0 "[ . 1 ]" 2
29 1 34 GLU O 1 38 TYR N 2.800 2.500 3.300 2.739 2.642 3.232 . 0 0 "[ . 1 ]" 2
30 1 34 GLU O 1 38 TYR H 1.800 . 2.300 1.763 1.636 2.282 0.164 6 0 "[ . 1 ]" 2
31 1 35 GLY O 1 39 LEU H 1.800 . 2.300 2.026 1.771 2.348 0.048 13 0 "[ . 1 ]" 2
32 1 35 GLY O 1 39 LEU N 2.800 2.500 3.300 3.008 2.748 3.301 0.001 9 0 "[ . 1 ]" 2
33 1 36 VAL O 1 40 LEU H 1.800 . 2.300 1.871 1.726 2.160 0.074 4 0 "[ . 1 ]" 2
34 1 36 VAL O 1 40 LEU N 2.800 2.500 3.300 2.754 2.612 2.932 . 0 0 "[ . 1 ]" 2
stop_
save_
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