NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395083 |
1rlp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rlp
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 413
_Distance_constraint_stats_list.Viol_count 358
_Distance_constraint_stats_list.Viol_total 253.436
_Distance_constraint_stats_list.Viol_max 0.236
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0442
_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 9 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 10 PHE 0.012 0.012 4 0 "[ . 1 . ]"
1 11 VAL 0.444 0.132 14 0 "[ . 1 . ]"
1 12 ALA 0.032 0.017 13 0 "[ . 1 . ]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 14 TYR 0.042 0.020 14 0 "[ . 1 . ]"
1 15 ASP 0.478 0.079 5 0 "[ . 1 . ]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 17 GLU 0.115 0.115 10 0 "[ . 1 . ]"
1 18 SER 0.158 0.072 6 0 "[ . 1 . ]"
1 19 ARG 0.060 0.046 6 0 "[ . 1 . ]"
1 20 THR 0.133 0.079 12 0 "[ . 1 . ]"
1 21 GLU 0.796 0.113 14 0 "[ . 1 . ]"
1 22 THR 0.154 0.079 12 0 "[ . 1 . ]"
1 23 ASP 0.274 0.120 9 0 "[ . 1 . ]"
1 24 LEU 0.391 0.179 8 0 "[ . 1 . ]"
1 25 SER 0.750 0.179 8 0 "[ . 1 . ]"
1 26 PHE 0.405 0.059 7 0 "[ . 1 . ]"
1 27 LYS 0.583 0.090 12 0 "[ . 1 . ]"
1 28 LYS 0.103 0.021 5 0 "[ . 1 . ]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 30 GLU 0.002 0.001 2 0 "[ . 1 . ]"
1 31 ARG 0.015 0.015 16 0 "[ . 1 . ]"
1 32 LEU 0.104 0.035 13 0 "[ . 1 . ]"
1 33 GLN 0.413 0.190 8 0 "[ . 1 . ]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 35 VAL 1.496 0.108 7 0 "[ . 1 . ]"
1 36 ASN 1.064 0.080 7 0 "[ . 1 . ]"
1 37 ASN 0.129 0.058 6 0 "[ . 1 . ]"
1 38 THR 0.383 0.072 12 0 "[ . 1 . ]"
1 39 GLU 1.248 0.116 15 0 "[ . 1 . ]"
1 40 GLY 0.551 0.072 5 0 "[ . 1 . ]"
1 41 ASP 0.110 0.072 5 0 "[ . 1 . ]"
1 42 TRP 0.000 0.000 . 0 "[ . 1 . ]"
1 43 TRP 0.398 0.068 16 0 "[ . 1 . ]"
1 44 LEU 1.220 0.125 12 0 "[ . 1 . ]"
1 45 ALA 0.652 0.093 6 0 "[ . 1 . ]"
1 46 HIS 0.842 0.205 8 0 "[ . 1 . ]"
1 47 SER 0.668 0.214 16 0 "[ . 1 . ]"
1 48 LEU 1.011 0.192 8 0 "[ . 1 . ]"
1 49 THR 0.020 0.020 13 0 "[ . 1 . ]"
1 50 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 51 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 52 GLN 0.544 0.214 16 0 "[ . 1 . ]"
1 53 THR 1.194 0.172 16 0 "[ . 1 . ]"
1 54 GLY 0.179 0.052 2 0 "[ . 1 . ]"
1 55 TYR 1.433 0.099 7 0 "[ . 1 . ]"
1 56 ILE 0.103 0.061 8 0 "[ . 1 . ]"
1 57 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 58 SER 0.452 0.117 13 0 "[ . 1 . ]"
1 59 ASN 0.484 0.094 13 0 "[ . 1 . ]"
1 60 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 61 VAL 3.452 0.236 5 0 "[ . 1 . ]"
1 62 ALA 2.992 0.236 5 0 "[ . 1 . ]"
1 63 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 64 SER 0.020 0.012 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 19 ARG H 1 20 THR HG1 4.000 . 6.500 3.388 2.481 4.953 . 0 0 "[ . 1 . ]" 1
2 1 18 SER HA 1 19 ARG H 2.500 . 2.700 2.439 2.207 2.706 0.006 1 0 "[ . 1 . ]" 1
3 1 18 SER HB3 1 19 ARG H 4.000 . 5.000 3.534 2.372 4.435 . 0 0 "[ . 1 . ]" 1
4 1 18 SER HB2 1 19 ARG H 4.000 . 5.000 3.405 2.390 4.424 . 0 0 "[ . 1 . ]" 1
5 1 19 ARG H 1 19 ARG HB2 3.000 . 3.500 2.608 2.255 3.136 . 0 0 "[ . 1 . ]" 1
6 1 19 ARG H 1 19 ARG QG 4.000 . 6.000 3.279 2.009 4.161 . 0 0 "[ . 1 . ]" 1
7 1 19 ARG H 1 19 ARG HB3 4.000 . 5.000 3.620 3.274 3.920 . 0 0 "[ . 1 . ]" 1
8 1 11 VAL H 1 11 VAL HB 3.000 . 3.500 2.865 2.519 3.132 . 0 0 "[ . 1 . ]" 1
9 1 11 VAL H 1 63 PRO HA 4.000 . 5.000 4.139 3.623 4.665 . 0 0 "[ . 1 . ]" 1
10 1 11 VAL H 1 61 VAL HB 4.000 . 5.000 5.021 4.902 5.132 0.132 14 0 "[ . 1 . ]" 1
11 1 10 PHE HA 1 11 VAL H 3.000 . 3.500 2.520 2.216 2.770 . 0 0 "[ . 1 . ]" 1
12 1 10 PHE HB3 1 11 VAL H 3.000 . 3.500 2.392 1.914 3.278 . 0 0 "[ . 1 . ]" 1
13 1 10 PHE HB2 1 11 VAL H 4.000 . 5.000 3.755 3.312 4.345 . 0 0 "[ . 1 . ]" 1
14 1 44 LEU HA 1 56 ILE H 4.000 . 5.000 3.257 2.766 3.806 . 0 0 "[ . 1 . ]" 1
15 1 34 ILE MD 1 56 ILE H 4.000 . 6.500 4.923 4.119 5.400 . 0 0 "[ . 1 . ]" 1
16 1 55 TYR HA 1 56 ILE H 2.500 . 2.700 2.279 2.193 2.552 . 0 0 "[ . 1 . ]" 1
17 1 56 ILE H 1 56 ILE QG 3.000 . 4.500 2.108 1.840 3.239 . 0 0 "[ . 1 . ]" 1
18 1 56 ILE H 1 56 ILE MD 4.000 . 6.500 3.407 1.739 3.835 0.061 8 0 "[ . 1 . ]" 1
19 1 13 LEU H 1 61 VAL HA 3.000 . 3.500 2.110 1.834 3.146 . 0 0 "[ . 1 . ]" 1
20 1 13 LEU H 1 61 VAL MG2 4.000 . 6.500 3.817 3.385 4.784 . 0 0 "[ . 1 . ]" 1
21 1 12 ALA HA 1 13 LEU H 2.500 . 2.700 2.272 2.194 2.530 . 0 0 "[ . 1 . ]" 1
22 1 12 ALA MB 1 13 LEU H 3.000 . 5.000 3.361 2.319 3.611 . 0 0 "[ . 1 . ]" 1
23 1 13 LEU H 1 13 LEU HG 3.000 . 3.500 2.286 1.862 3.065 . 0 0 "[ . 1 . ]" 1
24 1 13 LEU H 1 13 LEU HB2 3.000 . 3.500 2.568 2.227 2.889 . 0 0 "[ . 1 . ]" 1
25 1 13 LEU H 1 13 LEU HB3 4.000 . 5.000 3.650 3.541 3.939 . 0 0 "[ . 1 . ]" 1
26 1 9 THR HA 1 10 PHE H 2.500 . 2.700 2.329 2.191 2.684 . 0 0 "[ . 1 . ]" 1
27 1 10 PHE H 1 10 PHE HB2 3.000 . 3.500 2.301 2.174 2.478 . 0 0 "[ . 1 . ]" 1
28 1 10 PHE H 1 10 PHE HB3 4.000 . 5.000 3.566 3.485 3.666 . 0 0 "[ . 1 . ]" 1
29 1 9 THR HB 1 10 PHE H 4.000 . 5.000 4.252 3.902 4.480 . 0 0 "[ . 1 . ]" 1
30 1 9 THR HG1 1 10 PHE H 4.000 . 6.500 3.378 2.570 3.945 . 0 0 "[ . 1 . ]" 1
31 1 28 LYS H 1 28 LYS HA 3.000 . 3.500 2.893 2.769 2.950 . 0 0 "[ . 1 . ]" 1
32 1 27 LYS HA 1 28 LYS H 2.500 . 2.700 2.585 2.382 2.715 0.015 4 0 "[ . 1 . ]" 1
33 1 28 LYS H 1 28 LYS HB3 3.000 . 3.500 2.416 2.314 2.537 . 0 0 "[ . 1 . ]" 1
34 1 28 LYS H 1 28 LYS HB2 3.000 . 3.500 2.764 2.605 2.898 . 0 0 "[ . 1 . ]" 1
35 1 27 LYS HB2 1 28 LYS H 4.000 . 5.000 3.468 1.923 3.997 . 0 0 "[ . 1 . ]" 1
36 1 27 LYS HB3 1 28 LYS H 3.000 . 3.500 2.625 2.144 3.521 0.021 5 0 "[ . 1 . ]" 1
37 1 31 ARG HA 1 32 LEU H 2.500 . 2.700 2.255 2.189 2.353 . 0 0 "[ . 1 . ]" 1
38 1 31 ARG HB3 1 32 LEU H 4.000 . 5.000 3.207 2.811 3.639 . 0 0 "[ . 1 . ]" 1
39 1 31 ARG QG 1 32 LEU H 4.000 . 6.000 3.855 2.986 4.532 . 0 0 "[ . 1 . ]" 1
40 1 32 LEU H 1 32 LEU HB2 3.000 . 3.500 2.704 2.444 2.940 . 0 0 "[ . 1 . ]" 1
41 1 32 LEU H 1 32 LEU HB3 4.000 . 5.000 3.811 3.579 3.885 . 0 0 "[ . 1 . ]" 1
42 1 32 LEU H 1 32 LEU HG 4.000 . 5.000 3.255 2.335 3.756 . 0 0 "[ . 1 . ]" 1
43 1 32 LEU H 1 32 LEU MD1 4.000 . 6.500 2.991 2.212 4.053 . 0 0 "[ . 1 . ]" 1
44 1 32 LEU H 1 32 LEU MD2 4.000 . 6.500 4.386 3.882 4.671 . 0 0 "[ . 1 . ]" 1
45 1 45 ALA HA 1 46 HIS H 2.500 . 2.700 2.351 2.225 2.543 . 0 0 "[ . 1 . ]" 1
46 1 46 HIS H 1 46 HIS HB3 3.000 . 3.500 2.582 2.305 3.077 . 0 0 "[ . 1 . ]" 1
47 1 46 HIS H 1 46 HIS HB2 3.000 . 3.500 3.194 2.484 3.549 0.049 2 0 "[ . 1 . ]" 1
48 1 45 ALA MB 1 46 HIS H 3.000 . 5.000 2.639 2.307 2.978 . 0 0 "[ . 1 . ]" 1
49 1 35 VAL MG2 1 46 HIS H 4.000 . 6.500 3.169 2.397 3.717 . 0 0 "[ . 1 . ]" 1
50 1 34 ILE HA 1 46 HIS H 4.000 . 5.000 4.102 3.343 4.702 . 0 0 "[ . 1 . ]" 1
51 1 34 ILE MD 1 46 HIS H 4.000 . 6.500 4.677 4.002 5.140 . 0 0 "[ . 1 . ]" 1
52 1 33 GLN HB2 1 46 HIS H 4.000 . 5.000 3.734 2.122 4.435 . 0 0 "[ . 1 . ]" 1
53 1 43 TRP H 1 43 TRP HA 3.000 . 3.500 2.990 2.982 2.994 . 0 0 "[ . 1 . ]" 1
54 1 42 TRP HA 1 43 TRP H 2.500 . 2.700 2.205 2.174 2.251 . 0 0 "[ . 1 . ]" 1
55 1 43 TRP H 1 43 TRP HB2 3.000 . 3.500 2.680 2.556 2.824 . 0 0 "[ . 1 . ]" 1
56 1 43 TRP H 1 43 TRP HB3 4.000 . 5.000 3.781 3.710 3.851 . 0 0 "[ . 1 . ]" 1
57 1 42 TRP QB 1 43 TRP H 3.000 . 4.500 3.459 3.090 3.711 . 0 0 "[ . 1 . ]" 1
58 1 43 TRP H 1 56 ILE QG 4.000 . 6.000 3.438 2.661 3.843 . 0 0 "[ . 1 . ]" 1
59 1 43 TRP H 1 56 ILE MD 4.000 . 6.500 3.778 2.807 5.101 . 0 0 "[ . 1 . ]" 1
60 1 33 GLN H 1 33 GLN HA 3.000 . 3.500 2.936 2.845 3.006 . 0 0 "[ . 1 . ]" 1
61 1 32 LEU HA 1 33 GLN H 2.500 . 2.700 2.264 2.198 2.430 . 0 0 "[ . 1 . ]" 1
62 1 32 LEU HB2 1 33 GLN H 4.000 . 5.000 4.065 3.463 4.510 . 0 0 "[ . 1 . ]" 1
63 1 32 LEU MD2 1 33 GLN H 4.000 . 6.500 4.026 2.489 4.988 . 0 0 "[ . 1 . ]" 1
64 1 32 LEU MD1 1 33 GLN H 4.000 . 6.500 5.061 4.617 5.237 . 0 0 "[ . 1 . ]" 1
65 1 33 GLN H 1 48 LEU MD2 4.000 . 6.500 4.215 3.095 5.359 . 0 0 "[ . 1 . ]" 1
66 1 33 GLN H 1 48 LEU HG 4.000 . 5.000 3.947 2.960 5.190 0.190 8 0 "[ . 1 . ]" 1
67 1 33 GLN H 1 33 GLN HB2 3.000 . 3.500 2.396 2.076 2.868 . 0 0 "[ . 1 . ]" 1
68 1 33 GLN H 1 33 GLN QG 4.000 . 6.000 3.829 3.506 4.047 . 0 0 "[ . 1 . ]" 1
69 1 45 ALA H 1 55 TYR HA 4.000 . 5.000 2.904 2.171 3.372 . 0 0 "[ . 1 . ]" 1
70 1 45 ALA H 1 45 ALA HA 3.000 . 3.500 2.986 2.956 2.995 . 0 0 "[ . 1 . ]" 1
71 1 45 ALA H 1 45 ALA MB 3.000 . 5.000 2.395 2.183 2.540 . 0 0 "[ . 1 . ]" 1
72 1 44 LEU HA 1 45 ALA H 2.500 . 2.700 2.215 2.186 2.273 . 0 0 "[ . 1 . ]" 1
73 1 44 LEU HG 1 45 ALA H 4.000 . 5.000 3.084 2.725 3.562 . 0 0 "[ . 1 . ]" 1
74 1 44 LEU HB2 1 45 ALA H 4.000 . 5.000 4.433 4.311 4.551 . 0 0 "[ . 1 . ]" 1
75 1 44 LEU MD2 1 45 ALA H 4.000 . 6.500 3.620 2.422 4.723 . 0 0 "[ . 1 . ]" 1
76 1 44 LEU MD1 1 45 ALA H 4.000 . 6.500 4.145 3.021 4.927 . 0 0 "[ . 1 . ]" 1
77 1 35 VAL HB 1 45 ALA H 4.000 . 5.000 5.001 4.904 5.093 0.093 6 0 "[ . 1 . ]" 1
78 1 53 THR HA 1 54 GLY H 2.500 . 2.700 2.460 2.226 2.627 . 0 0 "[ . 1 . ]" 1
79 1 53 THR HG1 1 54 GLY H 2.500 . 4.200 1.942 1.748 2.482 0.052 2 0 "[ . 1 . ]" 1
80 1 46 HIS HA 1 54 GLY H 4.000 . 5.000 3.658 3.285 4.070 . 0 0 "[ . 1 . ]" 1
81 1 44 LEU MD2 1 54 GLY H 4.000 . 6.500 3.646 2.818 4.419 . 0 0 "[ . 1 . ]" 1
82 1 44 LEU MD1 1 54 GLY H 4.000 . 6.500 3.673 2.576 4.398 . 0 0 "[ . 1 . ]" 1
83 1 33 GLN HA 1 34 ILE H 2.500 . 2.700 2.301 2.190 2.452 . 0 0 "[ . 1 . ]" 1
84 1 34 ILE H 1 34 ILE HA 3.000 . 3.500 2.826 2.765 2.994 . 0 0 "[ . 1 . ]" 1
85 1 33 GLN HB2 1 34 ILE H 4.000 . 5.000 4.588 4.081 4.694 . 0 0 "[ . 1 . ]" 1
86 1 34 ILE H 1 34 ILE HB 3.000 . 3.500 2.554 2.387 2.703 . 0 0 "[ . 1 . ]" 1
87 1 34 ILE H 1 34 ILE QG 3.000 . 4.500 2.164 1.883 2.961 . 0 0 "[ . 1 . ]" 1
88 1 34 ILE H 1 34 ILE MD 4.000 . 6.500 3.049 2.590 3.942 . 0 0 "[ . 1 . ]" 1
89 1 34 ILE H 1 34 ILE MG 4.000 . 6.500 3.774 3.748 3.846 . 0 0 "[ . 1 . ]" 1
90 1 34 ILE H 1 35 VAL MG2 4.000 . 6.500 4.967 4.276 5.306 . 0 0 "[ . 1 . ]" 1
91 1 23 ASP HA 1 55 TYR H 2.500 . 2.700 2.276 1.856 2.782 0.082 2 0 "[ . 1 . ]" 1
92 1 55 TYR H 1 55 TYR HA 3.000 . 3.500 2.858 2.804 2.907 . 0 0 "[ . 1 . ]" 1
93 1 54 GLY QA 1 55 TYR H 2.500 . 3.700 2.236 2.158 2.613 . 0 0 "[ . 1 . ]" 1
94 1 55 TYR H 1 55 TYR HB3 3.000 . 3.500 3.564 3.325 3.599 0.099 7 0 "[ . 1 . ]" 1
95 1 55 TYR H 1 55 TYR HB2 3.000 . 3.500 2.604 2.078 2.941 . 0 0 "[ . 1 . ]" 1
96 1 44 LEU HG 1 55 TYR H 4.000 . 5.000 4.619 4.054 5.033 0.033 12 0 "[ . 1 . ]" 1
97 1 28 LYS HA 1 29 GLY H 2.500 . 2.700 2.242 2.194 2.354 . 0 0 "[ . 1 . ]" 1
98 1 12 ALA MB 1 29 GLY H 3.000 . 5.000 3.201 2.356 3.921 . 0 0 "[ . 1 . ]" 1
99 1 21 GLU H 1 21 GLU HA 3.000 . 3.500 2.913 2.789 2.957 . 0 0 "[ . 1 . ]" 1
100 1 21 GLU H 1 21 GLU HB3 3.000 . 3.500 2.936 2.346 3.613 0.113 14 0 "[ . 1 . ]" 1
101 1 21 GLU H 1 21 GLU HB2 3.000 . 3.500 2.890 2.183 3.594 0.094 6 0 "[ . 1 . ]" 1
102 1 21 GLU H 1 21 GLU QG 4.000 . 6.000 2.955 1.850 4.019 . 0 0 "[ . 1 . ]" 1
103 1 20 THR HG1 1 21 GLU H 3.000 . 5.000 2.740 1.894 4.028 . 0 0 "[ . 1 . ]" 1
104 1 43 TRP HB2 1 44 LEU H 3.000 . 3.500 3.451 3.190 3.568 0.068 16 0 "[ . 1 . ]" 1
105 1 43 TRP HB3 1 44 LEU H 3.000 . 3.500 2.483 2.208 2.687 . 0 0 "[ . 1 . ]" 1
106 1 44 LEU H 1 44 LEU HA 3.000 . 3.500 2.981 2.966 2.991 . 0 0 "[ . 1 . ]" 1
107 1 44 LEU H 1 44 LEU QB 3.000 . 4.500 2.385 2.312 2.450 . 0 0 "[ . 1 . ]" 1
108 1 44 LEU H 1 44 LEU HG 4.000 . 5.000 4.493 4.341 4.565 . 0 0 "[ . 1 . ]" 1
109 1 43 TRP HA 1 44 LEU H 2.500 . 2.700 2.463 2.349 2.636 . 0 0 "[ . 1 . ]" 1
110 1 35 VAL HB 1 44 LEU H 3.000 . 3.500 3.520 3.413 3.608 0.108 7 0 "[ . 1 . ]" 1
111 1 34 ILE MG 1 44 LEU H 4.000 . 6.500 4.201 3.438 4.663 . 0 0 "[ . 1 . ]" 1
112 1 46 HIS HA 1 47 SER H 2.500 . 2.700 2.302 2.193 2.905 0.205 8 0 "[ . 1 . ]" 1
113 1 46 HIS HB3 1 47 SER H 4.000 . 5.000 4.061 2.044 4.516 . 0 0 "[ . 1 . ]" 1
114 1 47 SER H 1 47 SER HB3 4.000 . 5.000 3.635 3.389 4.080 . 0 0 "[ . 1 . ]" 1
115 1 47 SER H 1 47 SER HB2 3.000 . 3.500 2.555 2.164 3.426 . 0 0 "[ . 1 . ]" 1
116 1 47 SER H 1 53 THR HA 4.000 . 5.000 4.009 3.487 4.967 . 0 0 "[ . 1 . ]" 1
117 1 32 LEU MD2 1 47 SER H 4.000 . 6.500 4.415 3.609 5.359 . 0 0 "[ . 1 . ]" 1
118 1 48 LEU H 1 48 LEU HA 3.000 . 3.500 2.796 2.347 2.990 . 0 0 "[ . 1 . ]" 1
119 1 32 LEU HA 1 48 LEU H 4.000 . 5.000 4.544 3.114 5.035 0.035 13 0 "[ . 1 . ]" 1
120 1 48 LEU H 1 48 LEU MD1 4.000 . 6.500 3.696 2.228 4.380 . 0 0 "[ . 1 . ]" 1
121 1 48 LEU H 1 48 LEU MD2 4.000 . 6.500 3.160 1.730 3.887 0.070 8 0 "[ . 1 . ]" 1
122 1 48 LEU H 1 48 LEU HG 3.000 . 3.500 2.447 1.945 3.666 0.166 8 0 "[ . 1 . ]" 1
123 1 48 LEU H 1 48 LEU QB 3.000 . 4.500 2.779 2.353 3.478 . 0 0 "[ . 1 . ]" 1
124 1 61 VAL HA 1 62 ALA H 2.500 . 2.700 2.524 2.410 2.783 0.083 6 0 "[ . 1 . ]" 1
125 1 61 VAL HB 1 62 ALA H 3.000 . 3.500 3.629 3.584 3.736 0.236 5 0 "[ . 1 . ]" 1
126 1 62 ALA H 1 62 ALA MB 3.000 . 5.000 2.824 2.568 2.964 . 0 0 "[ . 1 . ]" 1
127 1 10 PHE HB3 1 62 ALA H 4.000 . 5.000 3.236 2.165 4.109 . 0 0 "[ . 1 . ]" 1
128 1 61 VAL MG1 1 62 ALA H 4.000 . 6.500 3.183 1.844 3.723 . 0 0 "[ . 1 . ]" 1
129 1 61 VAL MG2 1 62 ALA H 4.000 . 6.500 1.756 1.739 1.791 0.061 10 0 "[ . 1 . ]" 1
130 1 34 ILE HA 1 35 VAL H 2.500 . 2.700 2.282 2.183 2.423 . 0 0 "[ . 1 . ]" 1
131 1 35 VAL H 1 45 ALA MB 4.000 . 6.500 3.775 3.298 4.334 . 0 0 "[ . 1 . ]" 1
132 1 35 VAL H 1 45 ALA HA 3.000 . 3.500 3.013 2.724 3.332 . 0 0 "[ . 1 . ]" 1
133 1 35 VAL H 1 35 VAL MG2 3.000 . 5.000 2.789 2.583 3.047 . 0 0 "[ . 1 . ]" 1
134 1 34 ILE MG 1 35 VAL H 3.000 . 5.000 2.105 1.802 2.477 . 0 0 "[ . 1 . ]" 1
135 1 34 ILE MD 1 35 VAL H 4.000 . 6.500 3.283 2.854 3.575 . 0 0 "[ . 1 . ]" 1
136 1 35 VAL H 1 44 LEU MD2 4.000 . 6.500 4.261 3.409 5.347 . 0 0 "[ . 1 . ]" 1
137 1 26 PHE HA 1 27 LYS H 2.500 . 2.700 2.589 2.478 2.730 0.030 16 0 "[ . 1 . ]" 1
138 1 26 PHE HB3 1 27 LYS H 3.000 . 3.500 3.511 3.341 3.559 0.059 7 0 "[ . 1 . ]" 1
139 1 26 PHE HB2 1 27 LYS H 3.000 . 3.500 2.136 1.872 2.360 . 0 0 "[ . 1 . ]" 1
140 1 27 LYS H 1 27 LYS HB2 3.000 . 3.500 2.774 2.339 3.590 0.090 12 0 "[ . 1 . ]" 1
141 1 27 LYS H 1 27 LYS HB3 4.000 . 5.000 3.402 2.707 3.863 . 0 0 "[ . 1 . ]" 1
142 1 23 ASP HB2 1 24 LEU H 4.000 . 5.000 3.898 3.441 4.153 . 0 0 "[ . 1 . ]" 1
143 1 23 ASP HB3 1 24 LEU H 3.000 . 3.500 3.245 2.954 3.454 . 0 0 "[ . 1 . ]" 1
144 1 23 ASP HA 1 24 LEU H 3.000 . 3.500 2.233 2.205 2.280 . 0 0 "[ . 1 . ]" 1
145 1 24 LEU H 1 54 GLY QA 4.000 . 6.000 2.164 1.799 2.977 0.001 4 0 "[ . 1 . ]" 1
146 1 24 LEU H 1 24 LEU HB2 3.000 . 3.500 2.455 2.175 2.949 . 0 0 "[ . 1 . ]" 1
147 1 15 ASP HB2 1 16 TYR H 4.000 . 5.000 3.950 3.137 4.570 . 0 0 "[ . 1 . ]" 1
148 1 15 ASP HB3 1 16 TYR H 4.000 . 5.000 3.973 2.945 4.475 . 0 0 "[ . 1 . ]" 1
149 1 12 ALA MB 1 16 TYR H 4.000 . 6.500 4.024 3.637 4.484 . 0 0 "[ . 1 . ]" 1
150 1 26 PHE H 1 26 PHE HA 3.000 . 3.500 2.980 2.932 2.991 . 0 0 "[ . 1 . ]" 1
151 1 26 PHE H 1 26 PHE HB3 4.000 . 5.000 3.402 3.256 3.538 . 0 0 "[ . 1 . ]" 1
152 1 25 SER HB2 1 26 PHE H 3.000 . 3.500 3.363 3.071 3.526 0.026 2 0 "[ . 1 . ]" 1
153 1 25 SER HB3 1 26 PHE H 4.000 . 5.000 3.429 3.055 3.649 . 0 0 "[ . 1 . ]" 1
154 1 52 GLN HA 1 53 THR H 2.500 . 2.700 2.420 2.181 2.872 0.172 16 0 "[ . 1 . ]" 1
155 1 53 THR H 1 53 THR HA 3.000 . 3.500 2.947 2.923 2.982 . 0 0 "[ . 1 . ]" 1
156 1 53 THR H 1 53 THR HB 3.000 . 3.500 2.371 2.139 2.889 . 0 0 "[ . 1 . ]" 1
157 1 52 GLN QG 1 53 THR H 4.000 . 6.000 3.879 2.930 4.462 . 0 0 "[ . 1 . ]" 1
158 1 52 GLN HB3 1 53 THR H 3.000 . 3.500 2.738 2.005 3.544 0.044 8 0 "[ . 1 . ]" 1
159 1 52 GLN HB2 1 53 THR H 4.000 . 5.000 3.769 2.210 4.492 . 0 0 "[ . 1 . ]" 1
160 1 53 THR H 1 53 THR HG1 4.000 . 6.500 3.131 2.642 3.605 . 0 0 "[ . 1 . ]" 1
161 1 24 LEU MD1 1 53 THR H 4.000 . 6.500 3.420 1.801 4.776 . 0 0 "[ . 1 . ]" 1
162 1 24 LEU MD2 1 53 THR H 4.000 . 6.500 4.453 3.633 5.324 . 0 0 "[ . 1 . ]" 1
163 1 40 GLY HA2 1 41 ASP H 3.000 . 3.500 3.023 2.251 3.572 0.072 5 0 "[ . 1 . ]" 1
164 1 40 GLY HA3 1 41 ASP H 3.000 . 3.500 2.589 2.198 3.084 . 0 0 "[ . 1 . ]" 1
165 1 41 ASP H 1 41 ASP HA 3.000 . 3.500 2.879 2.368 2.994 . 0 0 "[ . 1 . ]" 1
166 1 41 ASP H 1 41 ASP QB 3.000 . 4.500 2.674 2.190 3.528 . 0 0 "[ . 1 . ]" 1
167 1 11 VAL HA 1 12 ALA H 2.500 . 2.700 2.253 2.183 2.423 . 0 0 "[ . 1 . ]" 1
168 1 11 VAL HB 1 12 ALA H 4.000 . 5.000 3.931 3.401 4.487 . 0 0 "[ . 1 . ]" 1
169 1 12 ALA H 1 12 ALA MB 2.500 . 4.200 2.182 2.077 2.258 . 0 0 "[ . 1 . ]" 1
170 1 39 GLU H 1 39 GLU HA 3.000 . 3.500 2.935 2.793 2.992 . 0 0 "[ . 1 . ]" 1
171 1 39 GLU H 1 39 GLU HB3 3.000 . 3.500 3.481 3.294 3.616 0.116 15 0 "[ . 1 . ]" 1
172 1 39 GLU H 1 39 GLU HB2 3.000 . 3.500 2.569 2.086 3.287 . 0 0 "[ . 1 . ]" 1
173 1 38 THR HB 1 39 GLU H 4.000 . 5.000 4.120 2.969 4.702 . 0 0 "[ . 1 . ]" 1
174 1 38 THR HA 1 39 GLU H 3.000 . 3.500 3.360 2.865 3.572 0.072 12 0 "[ . 1 . ]" 1
175 1 38 THR HG1 1 39 GLU H 4.000 . 6.500 2.400 1.805 3.632 . 0 0 "[ . 1 . ]" 1
176 1 39 GLU H 1 39 GLU QG 4.000 . 6.000 3.087 1.840 4.054 . 0 0 "[ . 1 . ]" 1
177 1 18 SER HB2 1 20 THR H 4.000 . 5.000 3.850 2.846 4.785 . 0 0 "[ . 1 . ]" 1
178 1 18 SER HB3 1 20 THR H 4.000 . 5.000 3.746 2.376 4.974 . 0 0 "[ . 1 . ]" 1
179 1 19 ARG QD 1 20 THR H 4.000 . 6.000 4.939 4.413 5.405 . 0 0 "[ . 1 . ]" 1
180 1 19 ARG HB3 1 20 THR H 4.000 . 5.000 4.147 2.901 4.601 . 0 0 "[ . 1 . ]" 1
181 1 19 ARG HB2 1 20 THR H 4.000 . 5.000 3.801 2.893 4.377 . 0 0 "[ . 1 . ]" 1
182 1 19 ARG HA 1 20 THR H 3.000 . 3.500 3.163 2.799 3.546 0.046 6 0 "[ . 1 . ]" 1
183 1 18 SER HA 1 20 THR H 4.000 . 5.000 4.134 3.716 4.683 . 0 0 "[ . 1 . ]" 1
184 1 20 THR H 1 20 THR HG1 3.000 . 5.000 2.486 1.856 3.172 . 0 0 "[ . 1 . ]" 1
185 1 20 THR H 1 20 THR HB 4.000 . 5.000 3.304 2.697 3.868 . 0 0 "[ . 1 . ]" 1
186 1 49 THR H 1 49 THR HB 3.000 . 3.500 2.814 2.412 3.258 . 0 0 "[ . 1 . ]" 1
187 1 48 LEU HA 1 49 THR H 4.000 . 5.000 3.223 2.674 3.584 . 0 0 "[ . 1 . ]" 1
188 1 48 LEU MD2 1 49 THR H 4.000 . 6.500 4.348 3.066 4.685 . 0 0 "[ . 1 . ]" 1
189 1 48 LEU HG 1 49 THR H 4.000 . 5.000 4.377 2.143 5.020 0.020 13 0 "[ . 1 . ]" 1
190 1 49 THR H 1 49 THR HG1 4.000 . 6.500 2.812 1.957 3.456 . 0 0 "[ . 1 . ]" 1
191 1 39 GLU HA 1 40 GLY H 3.000 . 3.500 3.175 2.233 3.570 0.070 14 0 "[ . 1 . ]" 1
192 1 39 GLU HB2 1 40 GLY H 3.000 . 3.500 2.894 2.390 3.512 0.012 16 0 "[ . 1 . ]" 1
193 1 30 GLU H 1 30 GLU HA 3.000 . 3.500 2.939 2.883 2.955 . 0 0 "[ . 1 . ]" 1
194 1 30 GLU H 1 30 GLU HB3 2.500 . 2.700 2.525 2.368 2.701 0.001 2 0 "[ . 1 . ]" 1
195 1 30 GLU H 1 30 GLU HB2 3.000 . 3.500 2.715 2.425 2.934 . 0 0 "[ . 1 . ]" 1
196 1 30 GLU H 1 30 GLU QG 3.000 . 4.500 3.996 3.913 4.078 . 0 0 "[ . 1 . ]" 1
197 1 29 GLY QA 1 30 GLU H 3.000 . 4.500 2.912 2.800 2.940 . 0 0 "[ . 1 . ]" 1
198 1 12 ALA MB 1 30 GLU H 2.500 . 4.200 2.820 1.969 3.190 . 0 0 "[ . 1 . ]" 1
199 1 15 ASP H 1 15 ASP HB2 3.000 . 3.500 2.993 2.218 3.579 0.079 5 0 "[ . 1 . ]" 1
200 1 15 ASP H 1 15 ASP HB3 4.000 . 5.000 2.954 2.340 3.636 . 0 0 "[ . 1 . ]" 1
201 1 14 TYR HB2 1 15 ASP H 4.000 . 5.000 3.782 3.022 4.162 . 0 0 "[ . 1 . ]" 1
202 1 14 TYR HB3 1 15 ASP H 3.000 . 3.500 3.049 2.566 3.520 0.020 14 0 "[ . 1 . ]" 1
203 1 15 ASP H 1 28 LYS HB2 4.000 . 5.000 3.546 2.843 4.127 . 0 0 "[ . 1 . ]" 1
204 1 15 ASP H 1 28 LYS HB3 4.000 . 5.000 4.866 4.146 5.011 0.011 15 0 "[ . 1 . ]" 1
205 1 49 THR HA 1 50 THR H 4.000 . 5.000 3.478 2.891 3.589 . 0 0 "[ . 1 . ]" 1
206 1 50 THR H 1 50 THR HG1 3.000 . 5.000 2.427 1.887 3.320 . 0 0 "[ . 1 . ]" 1
207 1 17 GLU HA 1 18 SER H 2.500 . 2.700 2.524 2.384 2.696 . 0 0 "[ . 1 . ]" 1
208 1 17 GLU HB3 1 18 SER H 4.000 . 5.000 4.444 4.242 4.683 . 0 0 "[ . 1 . ]" 1
209 1 17 GLU HB2 1 18 SER H 4.000 . 5.000 4.506 4.221 4.689 . 0 0 "[ . 1 . ]" 1
210 1 17 GLU QG 1 18 SER H 4.000 . 6.000 4.148 3.659 4.798 . 0 0 "[ . 1 . ]" 1
211 1 18 SER H 1 18 SER HB3 3.000 . 3.500 2.691 2.135 3.572 0.072 6 0 "[ . 1 . ]" 1
212 1 18 SER H 1 18 SER HB2 3.000 . 3.500 2.902 2.095 3.544 0.044 8 0 "[ . 1 . ]" 1
213 1 18 SER H 1 18 SER HA 3.000 . 3.500 2.801 2.756 2.891 . 0 0 "[ . 1 . ]" 1
214 1 18 SER H 1 25 SER HA 4.000 . 5.000 2.859 2.386 3.843 . 0 0 "[ . 1 . ]" 1
215 1 31 ARG H 1 31 ARG HB2 2.500 . 2.700 2.408 2.130 2.715 0.015 16 0 "[ . 1 . ]" 1
216 1 31 ARG H 1 31 ARG HB3 4.000 . 5.000 3.545 3.245 3.698 . 0 0 "[ . 1 . ]" 1
217 1 31 ARG H 1 31 ARG HG3 4.000 . 5.000 2.999 1.953 4.110 . 0 0 "[ . 1 . ]" 1
218 1 31 ARG H 1 31 ARG HG2 4.000 . 5.000 3.840 2.270 4.724 . 0 0 "[ . 1 . ]" 1
219 1 30 GLU HA 1 31 ARG H 2.500 . 2.700 2.213 2.188 2.295 . 0 0 "[ . 1 . ]" 1
220 1 30 GLU HB2 1 31 ARG H 4.000 . 5.000 4.300 4.036 4.536 . 0 0 "[ . 1 . ]" 1
221 1 30 GLU HB3 1 31 ARG H 4.000 . 5.000 4.196 3.853 4.377 . 0 0 "[ . 1 . ]" 1
222 1 30 GLU HG3 1 31 ARG H 4.000 . 5.000 2.864 1.887 4.256 . 0 0 "[ . 1 . ]" 1
223 1 30 GLU HG2 1 31 ARG H 4.000 . 5.000 3.680 2.122 4.759 . 0 0 "[ . 1 . ]" 1
224 1 25 SER H 1 25 SER HB2 3.000 . 3.500 3.249 3.008 3.388 . 0 0 "[ . 1 . ]" 1
225 1 25 SER H 1 25 SER HB3 3.000 . 3.500 3.477 3.269 3.597 0.097 1 0 "[ . 1 . ]" 1
226 1 24 LEU HA 1 25 SER H 2.500 . 2.700 2.311 2.192 2.445 . 0 0 "[ . 1 . ]" 1
227 1 24 LEU HB3 1 25 SER H 4.000 . 5.000 3.247 2.457 4.240 . 0 0 "[ . 1 . ]" 1
228 1 24 LEU HB2 1 25 SER H 4.000 . 5.000 4.072 3.161 4.602 . 0 0 "[ . 1 . ]" 1
229 1 24 LEU HG 1 25 SER H 4.000 . 5.000 4.723 2.960 5.179 0.179 8 0 "[ . 1 . ]" 1
230 1 24 LEU MD2 1 25 SER H 3.000 . 5.000 3.579 2.466 4.211 . 0 0 "[ . 1 . ]" 1
231 1 57 PRO HA 1 59 ASN H 4.000 . 5.000 4.178 3.725 4.929 . 0 0 "[ . 1 . ]" 1
232 1 59 ASN H 1 59 ASN HB2 3.000 . 3.500 2.733 2.100 3.594 0.094 13 0 "[ . 1 . ]" 1
233 1 58 SER HA 1 59 ASN H 4.000 . 5.000 3.530 3.473 3.579 . 0 0 "[ . 1 . ]" 1
234 1 59 ASN H 1 59 ASN HB3 4.000 . 5.000 3.074 2.437 3.605 . 0 0 "[ . 1 . ]" 1
235 1 57 PRO HB3 1 59 ASN H 4.000 . 5.000 4.054 3.791 4.460 . 0 0 "[ . 1 . ]" 1
236 1 57 PRO HB2 1 59 ASN H 4.000 . 5.000 3.064 2.766 3.407 . 0 0 "[ . 1 . ]" 1
237 1 60 TYR H 1 60 TYR QB 3.000 . 4.500 2.332 2.255 2.439 . 0 0 "[ . 1 . ]" 1
238 1 60 TYR H 1 61 VAL MG1 4.000 . 6.500 3.351 2.846 4.289 . 0 0 "[ . 1 . ]" 1
239 1 60 TYR H 1 61 VAL MG2 4.000 . 6.500 5.398 5.238 5.472 . 0 0 "[ . 1 . ]" 1
240 1 57 PRO QB 1 60 TYR H 4.000 . 6.000 2.701 2.454 3.054 . 0 0 "[ . 1 . ]" 1
241 1 38 THR H 1 38 THR HB 3.000 . 3.500 3.157 2.737 3.545 0.045 7 0 "[ . 1 . ]" 1
242 1 38 THR H 1 38 THR HA 3.000 . 3.500 2.875 2.351 2.994 . 0 0 "[ . 1 . ]" 1
243 1 37 ASN HA 1 38 THR H 3.000 . 3.500 2.500 2.161 3.393 . 0 0 "[ . 1 . ]" 1
244 1 37 ASN HB3 1 38 THR H 4.000 . 5.000 4.124 3.303 4.694 . 0 0 "[ . 1 . ]" 1
245 1 37 ASN HB2 1 38 THR H 4.000 . 5.000 3.947 1.874 4.531 . 0 0 "[ . 1 . ]" 1
246 1 38 THR H 1 38 THR HG1 3.000 . 5.000 2.136 1.797 3.218 0.003 3 0 "[ . 1 . ]" 1
247 1 23 ASP H 1 23 ASP HB2 3.000 . 3.500 2.870 2.511 3.620 0.120 9 0 "[ . 1 . ]" 1
248 1 23 ASP H 1 23 ASP HA 3.000 . 3.500 2.846 2.342 2.984 . 0 0 "[ . 1 . ]" 1
249 1 22 THR HG1 1 23 ASP H 4.000 . 6.500 3.021 1.929 3.874 . 0 0 "[ . 1 . ]" 1
250 1 20 THR HG1 1 23 ASP H 4.000 . 6.500 3.302 1.868 5.089 . 0 0 "[ . 1 . ]" 1
251 1 64 SER H 1 64 SER HA 3.000 . 3.500 2.811 2.346 2.992 . 0 0 "[ . 1 . ]" 1
252 1 10 PHE HA 1 64 SER H 3.000 . 3.500 2.893 2.100 3.512 0.012 4 0 "[ . 1 . ]" 1
253 1 64 SER H 1 64 SER HB3 3.000 . 3.500 3.232 2.701 3.504 0.004 9 0 "[ . 1 . ]" 1
254 1 64 SER H 1 64 SER HB2 4.000 . 5.000 3.465 2.216 4.086 . 0 0 "[ . 1 . ]" 1
255 1 63 PRO HB3 1 64 SER H 4.000 . 5.000 3.966 3.446 4.466 . 0 0 "[ . 1 . ]" 1
256 1 63 PRO HB2 1 64 SER H 4.000 . 5.000 3.824 3.270 4.271 . 0 0 "[ . 1 . ]" 1
257 1 63 PRO HA 1 64 SER H 2.500 . 2.700 2.302 2.215 2.419 . 0 0 "[ . 1 . ]" 1
258 1 50 THR HA 1 51 GLY H 4.000 . 5.000 3.435 2.788 3.586 . 0 0 "[ . 1 . ]" 1
259 1 50 THR HG1 1 51 GLY H 4.000 . 6.500 3.026 1.898 4.055 . 0 0 "[ . 1 . ]" 1
260 1 51 GLY H 1 52 GLN QG 4.000 . 6.000 4.090 2.995 4.920 . 0 0 "[ . 1 . ]" 1
261 1 51 GLY H 1 51 GLY HA3 3.000 . 3.500 2.909 2.398 2.993 . 0 0 "[ . 1 . ]" 1
262 1 51 GLY H 1 51 GLY HA2 3.000 . 3.500 2.497 2.352 2.936 . 0 0 "[ . 1 . ]" 1
263 1 41 ASP HA 1 42 TRP H 4.000 . 5.000 3.194 2.908 3.574 . 0 0 "[ . 1 . ]" 1
264 1 41 ASP QB 1 42 TRP H 4.000 . 6.000 3.414 2.495 3.847 . 0 0 "[ . 1 . ]" 1
265 1 42 TRP H 1 42 TRP HB2 3.000 . 3.500 2.706 2.385 2.932 . 0 0 "[ . 1 . ]" 1
266 1 42 TRP H 1 42 TRP HB3 4.000 . 5.000 3.816 3.628 3.951 . 0 0 "[ . 1 . ]" 1
267 1 21 GLU HA 1 22 THR H 3.000 . 3.500 3.171 2.635 3.552 0.052 9 0 "[ . 1 . ]" 1
268 1 21 GLU HB3 1 22 THR H 4.000 . 5.000 4.044 2.527 4.681 . 0 0 "[ . 1 . ]" 1
269 1 21 GLU HB2 1 22 THR H 4.000 . 5.000 4.130 3.063 4.666 . 0 0 "[ . 1 . ]" 1
270 1 21 GLU QG 1 22 THR H 4.000 . 6.000 3.750 2.005 4.804 . 0 0 "[ . 1 . ]" 1
271 1 22 THR H 1 22 THR HG1 3.000 . 5.000 2.762 1.918 3.684 . 0 0 "[ . 1 . ]" 1
272 1 20 THR HG1 1 22 THR H 3.000 . 5.000 2.851 1.721 3.974 0.079 12 0 "[ . 1 . ]" 1
273 1 36 ASN H 1 45 ALA HA 4.000 . 5.000 4.991 4.679 5.080 0.080 7 0 "[ . 1 . ]" 1
274 1 36 ASN H 1 44 LEU MD2 4.000 . 6.500 4.352 3.454 5.269 . 0 0 "[ . 1 . ]" 1
275 1 36 ASN H 1 44 LEU QB 4.000 . 6.000 3.568 2.668 4.311 . 0 0 "[ . 1 . ]" 1
276 1 35 VAL MG1 1 36 ASN H 4.000 . 6.500 3.037 2.228 3.723 . 0 0 "[ . 1 . ]" 1
277 1 35 VAL MG2 1 36 ASN H 4.000 . 6.500 3.807 3.551 4.026 . 0 0 "[ . 1 . ]" 1
278 1 35 VAL HB 1 36 ASN H 3.000 . 3.500 2.377 1.863 2.867 . 0 0 "[ . 1 . ]" 1
279 1 35 VAL HA 1 36 ASN H 3.000 . 3.500 3.542 3.509 3.568 0.068 4 0 "[ . 1 . ]" 1
280 1 34 ILE MG 1 36 ASN H 3.000 . 5.000 2.874 2.235 3.856 . 0 0 "[ . 1 . ]" 1
281 1 36 ASN H 1 36 ASN HB3 3.000 . 3.500 3.301 2.808 3.517 0.017 1 0 "[ . 1 . ]" 1
282 1 36 ASN H 1 36 ASN HB2 3.000 . 3.500 2.875 2.238 3.453 . 0 0 "[ . 1 . ]" 1
283 1 42 TRP HA 1 58 SER H 4.000 . 5.000 3.334 2.470 4.250 . 0 0 "[ . 1 . ]" 1
284 1 58 SER H 1 58 SER HA 3.000 . 3.500 2.923 2.866 2.955 . 0 0 "[ . 1 . ]" 1
285 1 58 SER H 1 58 SER HB3 3.000 . 3.500 2.456 2.174 3.228 . 0 0 "[ . 1 . ]" 1
286 1 58 SER H 1 58 SER HB2 3.000 . 3.500 3.521 3.467 3.617 0.117 13 0 "[ . 1 . ]" 1
287 1 57 PRO HA 1 58 SER H 2.500 . 2.700 2.362 2.215 2.689 . 0 0 "[ . 1 . ]" 1
288 1 57 PRO HB3 1 58 SER H 4.000 . 5.000 3.484 3.033 3.947 . 0 0 "[ . 1 . ]" 1
289 1 57 PRO HB2 1 58 SER H 4.000 . 5.000 3.211 2.376 3.813 . 0 0 "[ . 1 . ]" 1
290 1 57 PRO QG 1 58 SER H 4.000 . 6.000 4.715 4.213 5.007 . 0 0 "[ . 1 . ]" 1
291 1 51 GLY HA3 1 52 GLN H 4.000 . 5.000 3.488 2.492 3.591 . 0 0 "[ . 1 . ]" 1
292 1 51 GLY HA2 1 52 GLN H 4.000 . 5.000 2.779 2.431 3.563 . 0 0 "[ . 1 . ]" 1
293 1 52 GLN H 1 52 GLN HA 3.000 . 3.500 2.978 2.945 2.993 . 0 0 "[ . 1 . ]" 1
294 1 52 GLN H 1 52 GLN HB3 4.000 . 5.000 3.722 3.398 3.981 . 0 0 "[ . 1 . ]" 1
295 1 52 GLN H 1 52 GLN HB2 3.000 . 3.500 2.659 2.260 3.088 . 0 0 "[ . 1 . ]" 1
296 1 52 GLN H 1 52 GLN QG 3.000 . 4.500 3.095 1.958 3.845 . 0 0 "[ . 1 . ]" 1
297 1 50 THR HG1 1 52 GLN H 4.000 . 6.500 3.767 2.500 5.255 . 0 0 "[ . 1 . ]" 1
298 1 16 TYR HA 1 17 GLU H 2.500 . 2.700 2.203 2.181 2.297 . 0 0 "[ . 1 . ]" 1
299 1 16 TYR QB 1 17 GLU H 4.000 . 6.000 3.922 3.837 4.041 . 0 0 "[ . 1 . ]" 1
300 1 17 GLU H 1 17 GLU HB2 4.000 . 5.000 2.901 2.213 3.815 . 0 0 "[ . 1 . ]" 1
301 1 17 GLU H 1 17 GLU QG 4.000 . 6.000 2.969 1.807 4.121 . 0 0 "[ . 1 . ]" 1
302 1 17 GLU H 1 17 GLU HB3 3.000 . 3.500 3.136 2.683 3.615 0.115 10 0 "[ . 1 . ]" 1
303 1 61 VAL H 1 61 VAL HA 3.000 . 3.500 2.982 2.949 2.993 . 0 0 "[ . 1 . ]" 1
304 1 61 VAL H 1 61 VAL HB 4.000 . 5.000 3.227 2.535 3.527 . 0 0 "[ . 1 . ]" 1
305 1 61 VAL H 1 61 VAL MG1 2.500 . 4.200 2.103 1.835 2.632 . 0 0 "[ . 1 . ]" 1
306 1 61 VAL H 1 61 VAL MG2 4.000 . 6.500 3.845 3.733 3.970 . 0 0 "[ . 1 . ]" 1
307 1 61 VAL H 1 62 ALA MB 4.000 . 6.500 4.517 4.194 4.970 . 0 0 "[ . 1 . ]" 1
308 1 14 TYR H 1 14 TYR HB2 3.000 . 3.500 2.814 2.583 3.118 . 0 0 "[ . 1 . ]" 1
309 1 14 TYR H 1 14 TYR HB3 4.000 . 5.000 3.790 3.716 3.983 . 0 0 "[ . 1 . ]" 1
310 1 13 LEU HA 1 14 TYR H 4.000 . 5.000 3.551 3.414 3.590 . 0 0 "[ . 1 . ]" 1
311 1 13 LEU HB3 1 14 TYR H 4.000 . 5.000 3.589 3.234 4.192 . 0 0 "[ . 1 . ]" 1
312 1 12 ALA MB 1 14 TYR H 4.000 . 6.500 3.655 2.835 4.386 . 0 0 "[ . 1 . ]" 1
313 1 11 VAL H 1 64 SER H 4.000 . 5.000 3.943 3.031 5.002 0.002 12 0 "[ . 1 . ]" 1
314 1 10 PHE H 1 32 LEU H 4.000 . 5.000 3.691 2.915 4.241 . 0 0 "[ . 1 . ]" 1
315 1 43 TRP H 1 56 ILE H 4.000 . 5.000 3.768 2.693 4.291 . 0 0 "[ . 1 . ]" 1
316 1 33 GLN H 1 47 SER H 4.000 . 5.000 4.853 3.523 5.035 0.035 2 0 "[ . 1 . ]" 1
317 1 47 SER H 1 52 GLN H 4.000 . 5.000 3.786 2.516 5.214 0.214 16 0 "[ . 1 . ]" 1
318 1 11 VAL H 1 62 ALA H 3.000 . 3.500 2.661 2.375 2.940 . 0 0 "[ . 1 . ]" 1
319 1 35 VAL H 1 46 HIS H 4.000 . 5.000 4.925 4.474 5.025 0.025 8 0 "[ . 1 . ]" 1
320 1 24 LEU H 1 55 TYR H 4.000 . 5.000 3.140 2.368 3.482 . 0 0 "[ . 1 . ]" 1
321 1 19 ARG H 1 20 THR H 3.000 . 3.500 2.297 1.872 2.981 . 0 0 "[ . 1 . ]" 1
322 1 48 LEU H 1 49 THR H 3.000 . 3.500 2.677 2.265 3.435 . 0 0 "[ . 1 . ]" 1
323 1 29 GLY H 1 30 GLU H 3.000 . 3.500 2.389 2.064 2.824 . 0 0 "[ . 1 . ]" 1
324 1 30 GLU H 1 31 ARG H 4.000 . 5.000 4.518 4.360 4.667 . 0 0 "[ . 1 . ]" 1
325 1 38 THR H 1 39 GLU H 3.000 . 3.500 2.389 1.830 3.271 . 0 0 "[ . 1 . ]" 1
326 1 50 THR H 1 51 GLY H 3.000 . 3.500 2.528 2.269 3.187 . 0 0 "[ . 1 . ]" 1
327 1 41 ASP H 1 42 TRP H 3.000 . 3.500 2.513 1.871 3.290 . 0 0 "[ . 1 . ]" 1
328 1 21 GLU H 1 22 THR H 3.000 . 3.500 2.827 2.425 3.511 0.011 7 0 "[ . 1 . ]" 1
329 1 22 THR H 1 23 ASP H 4.000 . 5.000 2.942 2.108 4.661 . 0 0 "[ . 1 . ]" 1
330 1 23 ASP H 1 24 LEU H 4.000 . 5.000 4.574 4.057 4.672 . 0 0 "[ . 1 . ]" 1
331 1 24 LEU H 1 54 GLY H 4.000 . 5.000 4.704 4.267 5.045 0.045 2 0 "[ . 1 . ]" 1
332 1 35 VAL H 1 36 ASN H 3.000 . 3.500 2.332 1.870 3.009 . 0 0 "[ . 1 . ]" 1
333 1 36 ASN H 1 44 LEU H 4.000 . 5.000 3.101 2.461 3.638 . 0 0 "[ . 1 . ]" 1
334 1 58 SER H 1 59 ASN H 4.000 . 5.000 2.442 2.284 2.659 . 0 0 "[ . 1 . ]" 1
335 1 59 ASN H 1 61 VAL H 4.000 . 5.000 4.221 3.948 4.494 . 0 0 "[ . 1 . ]" 1
336 1 60 TYR H 1 61 VAL H 3.000 . 3.500 2.216 2.035 2.409 . 0 0 "[ . 1 . ]" 1
337 1 15 ASP H 1 28 LYS H 4.000 . 5.000 4.227 3.692 4.590 . 0 0 "[ . 1 . ]" 1
338 1 13 LEU H 1 14 TYR H 3.000 . 3.500 2.646 2.075 2.978 . 0 0 "[ . 1 . ]" 1
339 1 14 TYR H 1 15 ASP H 4.000 . 5.000 4.477 4.382 4.591 . 0 0 "[ . 1 . ]" 1
340 1 16 TYR H 1 17 GLU H 4.000 . 5.000 4.318 4.050 4.434 . 0 0 "[ . 1 . ]" 1
341 1 34 ILE HA 1 45 ALA HA 3.000 . 3.300 2.627 2.060 3.061 . 0 0 "[ . 1 . ]" 1
342 1 46 HIS HA 1 53 THR HA 2.500 . 2.700 2.581 2.071 2.774 0.074 8 0 "[ . 1 . ]" 1
343 1 44 LEU HA 1 55 TYR HA 2.500 . 2.700 2.026 1.801 2.380 . 0 0 "[ . 1 . ]" 1
344 1 23 ASP HA 1 54 GLY QA 4.000 . 6.000 2.997 2.295 4.355 . 0 0 "[ . 1 . ]" 1
345 1 12 ALA HA 1 61 VAL HA 2.500 . 2.700 2.359 1.877 2.708 0.008 2 0 "[ . 1 . ]" 1
346 1 37 ASN HA 1 43 TRP HA 4.000 . 5.000 4.670 3.612 5.058 0.058 6 0 "[ . 1 . ]" 1
347 1 42 TRP HA 1 57 PRO HA 4.000 . 5.000 2.632 2.272 3.112 . 0 0 "[ . 1 . ]" 1
348 1 10 PHE HA 1 63 PRO HA 3.000 . 3.300 2.862 2.418 3.212 . 0 0 "[ . 1 . ]" 1
349 1 17 GLU HA 1 25 SER HA 4.000 . 5.000 3.994 3.574 4.433 . 0 0 "[ . 1 . ]" 1
350 1 15 ASP HA 1 27 LYS HA 2.500 . 2.700 2.168 1.865 2.634 . 0 0 "[ . 1 . ]" 1
351 1 14 TYR HA 1 28 LYS HA 4.000 . 5.000 4.474 3.574 5.004 0.004 13 0 "[ . 1 . ]" 1
352 1 62 ALA HA 1 63 PRO HD3 2.500 . 2.700 1.979 1.947 2.034 . 0 0 "[ . 1 . ]" 1
353 1 62 ALA HA 1 63 PRO HD2 2.500 . 2.700 2.387 2.299 2.514 . 0 0 "[ . 1 . ]" 1
354 1 56 ILE HA 1 56 ILE MG 3.000 . 4.800 2.314 2.167 2.556 . 0 0 "[ . 1 . ]" 1
355 1 56 ILE HA 1 56 ILE HB 3.000 . 3.300 2.471 2.355 2.542 . 0 0 "[ . 1 . ]" 1
356 1 56 ILE HA 1 57 PRO QD 3.000 . 4.300 1.856 1.826 1.884 . 0 0 "[ . 1 . ]" 1
357 1 13 LEU HG 1 61 VAL HA 3.000 . 3.300 2.793 2.087 3.236 . 0 0 "[ . 1 . ]" 1
358 1 61 VAL HA 1 61 VAL MG2 2.500 . 4.200 2.375 2.026 2.569 . 0 0 "[ . 1 . ]" 1
359 1 61 VAL HA 1 61 VAL HB 2.500 . 2.700 2.454 2.350 2.690 . 0 0 "[ . 1 . ]" 1
360 1 35 VAL MG2 1 45 ALA HA 3.000 . 4.800 2.434 1.921 3.161 . 0 0 "[ . 1 . ]" 1
361 1 34 ILE MD 1 45 ALA HA 3.000 . 4.800 3.489 2.858 3.869 . 0 0 "[ . 1 . ]" 1
362 1 44 LEU MD1 1 45 ALA HA 4.000 . 6.500 5.380 5.111 5.526 . 0 0 "[ . 1 . ]" 1
363 1 44 LEU MD2 1 45 ALA HA 4.000 . 6.500 3.708 2.786 5.389 . 0 0 "[ . 1 . ]" 1
364 1 44 LEU HG 1 45 ALA HA 4.000 . 5.000 4.503 3.787 5.012 0.012 16 0 "[ . 1 . ]" 1
365 1 44 LEU QB 1 45 ALA HA 4.000 . 6.000 4.536 4.388 4.774 . 0 0 "[ . 1 . ]" 1
366 1 53 THR HA 1 53 THR HG1 3.000 . 4.800 2.158 2.025 2.311 . 0 0 "[ . 1 . ]" 1
367 1 46 HIS HB3 1 53 THR HA 4.000 . 5.000 4.891 4.490 5.022 0.022 13 0 "[ . 1 . ]" 1
368 1 46 HIS HB2 1 53 THR HA 4.000 . 5.000 3.520 3.068 3.810 . 0 0 "[ . 1 . ]" 1
369 1 44 LEU MD1 1 53 THR HA 4.000 . 6.500 4.559 3.518 5.088 . 0 0 "[ . 1 . ]" 1
370 1 44 LEU MD2 1 53 THR HA 4.000 . 6.500 4.077 3.132 4.921 . 0 0 "[ . 1 . ]" 1
371 1 24 LEU MD1 1 53 THR HA 4.000 . 6.500 3.559 2.517 5.400 . 0 0 "[ . 1 . ]" 1
372 1 24 LEU MD2 1 53 THR HA 4.000 . 6.500 5.087 3.308 5.481 . 0 0 "[ . 1 . ]" 1
373 1 9 THR HA 1 9 THR HG1 3.000 . 4.800 2.143 1.904 2.328 . 0 0 "[ . 1 . ]" 1
374 1 13 LEU HA 1 13 LEU HB3 3.000 . 3.300 2.483 2.388 2.639 . 0 0 "[ . 1 . ]" 1
375 1 17 GLU HA 1 17 GLU HB3 3.000 . 3.300 2.681 2.327 3.024 . 0 0 "[ . 1 . ]" 1
376 1 17 GLU HA 1 17 GLU HB2 3.000 . 3.300 2.705 2.448 3.012 . 0 0 "[ . 1 . ]" 1
377 1 23 ASP HA 1 23 ASP HB3 3.000 . 3.300 2.367 2.263 2.471 . 0 0 "[ . 1 . ]" 1
378 1 23 ASP HA 1 24 LEU MD1 4.000 . 6.500 4.896 2.993 5.407 . 0 0 "[ . 1 . ]" 1
379 1 23 ASP HA 1 24 LEU MD2 4.000 . 6.500 4.482 2.727 5.460 . 0 0 "[ . 1 . ]" 1
380 1 23 ASP HA 1 53 THR HG1 4.000 . 6.500 4.825 3.802 5.070 . 0 0 "[ . 1 . ]" 1
381 1 24 LEU HA 1 24 LEU MD1 4.000 . 6.500 3.511 1.886 3.943 . 0 0 "[ . 1 . ]" 1
382 1 24 LEU HA 1 24 LEU MD2 4.000 . 6.500 2.253 1.826 3.685 . 0 0 "[ . 1 . ]" 1
383 1 43 TRP HA 1 43 TRP HB3 3.000 . 3.300 2.422 2.376 2.481 . 0 0 "[ . 1 . ]" 1
384 1 46 HIS HA 1 46 HIS HB2 3.000 . 3.300 2.424 2.254 2.684 . 0 0 "[ . 1 . ]" 1
385 1 32 LEU HA 1 32 LEU HB3 3.000 . 3.300 2.487 2.343 2.701 . 0 0 "[ . 1 . ]" 1
386 1 32 LEU HA 1 32 LEU MD2 3.000 . 4.800 3.004 2.088 3.462 . 0 0 "[ . 1 . ]" 1
387 1 32 LEU HA 1 32 LEU MD1 4.000 . 6.500 3.657 3.423 3.919 . 0 0 "[ . 1 . ]" 1
388 1 38 THR HA 1 38 THR HB 3.000 . 3.300 2.425 2.254 2.856 . 0 0 "[ . 1 . ]" 1
389 1 49 THR HA 1 49 THR HG1 3.000 . 4.800 2.145 1.883 2.391 . 0 0 "[ . 1 . ]" 1
390 1 50 THR HA 1 50 THR HG1 3.000 . 4.800 2.304 1.906 2.949 . 0 0 "[ . 1 . ]" 1
391 1 22 THR HA 1 22 THR HG1 3.000 . 4.800 2.029 1.903 2.298 . 0 0 "[ . 1 . ]" 1
392 1 55 TYR HA 1 55 TYR HB2 3.000 . 3.300 3.008 2.857 3.038 . 0 0 "[ . 1 . ]" 1
393 1 44 LEU MD2 1 55 TYR HA 4.000 . 6.500 4.739 4.305 5.186 . 0 0 "[ . 1 . ]" 1
394 1 44 LEU MD1 1 55 TYR HA 4.000 . 6.500 3.792 1.859 4.975 . 0 0 "[ . 1 . ]" 1
395 1 44 LEU HA 1 44 LEU MD1 3.000 . 4.800 3.048 1.802 3.681 . 0 0 "[ . 1 . ]" 1
396 1 64 SER HA 1 64 SER HB3 3.000 . 3.300 2.807 2.318 3.035 . 0 0 "[ . 1 . ]" 1
397 1 64 SER HA 1 64 SER HB2 3.000 . 3.300 2.527 2.311 2.981 . 0 0 "[ . 1 . ]" 1
398 1 26 PHE HA 1 26 PHE HB3 2.500 . 2.700 2.382 2.338 2.422 . 0 0 "[ . 1 . ]" 1
399 1 26 PHE HA 1 26 PHE HB2 2.500 . 2.700 2.562 2.506 2.629 . 0 0 "[ . 1 . ]" 1
400 1 58 SER HA 1 58 SER HB3 3.000 . 3.300 2.637 2.285 2.856 . 0 0 "[ . 1 . ]" 1
401 1 58 SER HA 1 58 SER HB2 3.000 . 3.300 2.376 2.247 2.714 . 0 0 "[ . 1 . ]" 1
402 1 58 SER HA 1 61 VAL MG1 3.000 . 4.800 2.190 1.794 2.710 0.006 2 0 "[ . 1 . ]" 1
403 1 56 ILE MD 1 58 SER HA 4.000 . 6.500 3.723 2.952 5.330 . 0 0 "[ . 1 . ]" 1
404 1 48 LEU HA 1 48 LEU MD2 2.500 . 4.200 2.157 1.827 3.512 . 0 0 "[ . 1 . ]" 1
405 1 48 LEU HA 1 48 LEU HG 3.000 . 3.300 3.109 2.699 3.492 0.192 8 0 "[ . 1 . ]" 1
406 1 12 ALA HA 1 61 VAL MG2 3.000 . 4.800 2.982 1.891 3.489 . 0 0 "[ . 1 . ]" 1
407 1 42 TRP HA 1 42 TRP HB3 3.000 . 3.300 2.560 2.518 2.601 . 0 0 "[ . 1 . ]" 1
408 1 13 LEU QB 1 60 TYR HA 4.000 . 6.000 3.433 2.604 3.854 . 0 0 "[ . 1 . ]" 1
409 1 25 SER HA 1 25 SER HB2 3.000 . 3.300 2.876 2.850 2.961 . 0 0 "[ . 1 . ]" 1
410 1 12 ALA MB 1 32 LEU MD1 3.000 . 6.300 2.211 1.783 2.633 0.017 13 0 "[ . 1 . ]" 1
411 1 33 GLN HE21 1 48 LEU MD2 4.000 . 6.500 4.030 2.481 5.260 . 0 0 "[ . 1 . ]" 1
412 1 33 GLN HE22 1 48 LEU MD2 4.000 . 6.500 3.984 2.298 5.349 . 0 0 "[ . 1 . ]" 1
413 1 44 LEU MD1 1 53 THR HG1 3.000 . 6.300 1.939 1.675 2.479 0.125 12 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 70
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 91.979
_Distance_constraint_stats_list.Viol_max 0.384
_Distance_constraint_stats_list.Viol_rms 0.0309
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.1106
_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 14 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 42 TRP 3.263 0.384 9 0 "[ . 1 . ]"
1 59 ASN 0.068 0.068 8 0 "[ . 1 . ]"
2 1 ARG 0.009 0.008 5 0 "[ . 1 . ]"
2 2 ALA 0.000 0.000 . 0 "[ . 1 . ]"
2 3 LEU 0.106 0.028 3 0 "[ . 1 . ]"
2 4 PRO 5.318 0.384 9 0 "[ . 1 . ]"
2 5 PRO 0.000 0.000 . 0 "[ . 1 . ]"
2 6 LEU 0.142 0.068 8 0 "[ . 1 . ]"
2 7 PRO 0.045 0.030 6 0 "[ . 1 . ]"
2 8 ARG 0.173 0.063 16 0 "[ . 1 . ]"
2 9 TYR 0.158 0.063 16 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 2 1 ARG HA 2 1 ARG QB 2.500 . 3.700 2.424 2.196 2.546 . 0 0 "[ . 1 . ]" 2
2 2 1 ARG HA 2 1 ARG QG 2.500 . 3.700 2.587 2.050 3.316 . 0 0 "[ . 1 . ]" 2
3 2 2 ALA HA 2 3 LEU H 2.500 . 2.700 2.271 2.188 2.633 . 0 0 "[ . 1 . ]" 2
4 2 2 ALA MB 2 3 LEU H 3.000 . 5.000 3.258 2.748 3.729 . 0 0 "[ . 1 . ]" 2
5 2 3 LEU H 2 3 LEU MD1 4.000 . 6.500 3.692 3.124 4.301 . 0 0 "[ . 1 . ]" 2
6 2 3 LEU H 2 3 LEU MD2 4.000 . 6.500 3.353 2.403 4.063 . 0 0 "[ . 1 . ]" 2
7 2 3 LEU HA 2 3 LEU QB 2.500 . 3.700 2.435 2.334 2.545 . 0 0 "[ . 1 . ]" 2
8 2 3 LEU HB3 2 3 LEU MD1 2.500 . 4.200 2.345 2.020 2.646 . 0 0 "[ . 1 . ]" 2
9 2 3 LEU HB2 2 3 LEU MD1 2.500 . 4.200 2.404 2.149 3.141 . 0 0 "[ . 1 . ]" 2
10 2 3 LEU HB3 2 3 LEU MD2 2.500 . 4.200 2.404 2.003 3.177 . 0 0 "[ . 1 . ]" 2
11 2 3 LEU HB2 2 3 LEU MD2 2.500 . 4.200 3.104 2.540 3.195 . 0 0 "[ . 1 . ]" 2
12 2 3 LEU HA 2 4 PRO HD3 2.500 . 2.700 1.962 1.868 2.070 . 0 0 "[ . 1 . ]" 2
13 2 3 LEU HA 2 4 PRO HD2 2.500 . 2.700 2.419 2.300 2.586 . 0 0 "[ . 1 . ]" 2
14 2 3 LEU HB3 2 4 PRO QD 3.000 . 4.300 2.310 1.845 2.984 . 0 0 "[ . 1 . ]" 2
15 2 3 LEU HB2 2 4 PRO QD 3.000 . 4.300 3.635 3.346 3.923 . 0 0 "[ . 1 . ]" 2
16 2 4 PRO HA 2 4 PRO HB3 2.500 . 2.700 2.259 2.254 2.262 . 0 0 "[ . 1 . ]" 2
17 2 4 PRO HA 2 4 PRO HB2 2.500 . 2.700 2.836 2.812 2.859 0.159 6 0 "[ . 1 . ]" 2
18 2 4 PRO HA 2 5 PRO HD3 2.500 . 2.700 2.070 1.981 2.226 . 0 0 "[ . 1 . ]" 2
19 2 4 PRO HA 2 5 PRO HD2 2.500 . 2.700 2.276 2.006 2.579 . 0 0 "[ . 1 . ]" 2
20 2 4 PRO HB3 2 5 PRO QD 3.000 . 4.300 2.936 2.404 3.538 . 0 0 "[ . 1 . ]" 2
21 2 4 PRO HB2 2 5 PRO QD 3.000 . 4.300 3.115 2.381 3.803 . 0 0 "[ . 1 . ]" 2
22 2 3 LEU HA 2 4 PRO HG3 4.000 . 5.000 4.210 4.127 4.319 . 0 0 "[ . 1 . ]" 2
23 2 3 LEU HA 2 4 PRO HG2 4.000 . 5.000 4.441 4.359 4.575 . 0 0 "[ . 1 . ]" 2
24 2 5 PRO HA 2 6 LEU H 2.500 . 2.700 2.270 2.206 2.531 . 0 0 "[ . 1 . ]" 2
25 2 5 PRO HB3 2 6 LEU H 4.000 . 5.000 3.829 3.132 4.349 . 0 0 "[ . 1 . ]" 2
26 2 5 PRO HB2 2 6 LEU H 4.000 . 5.000 3.707 2.797 4.223 . 0 0 "[ . 1 . ]" 2
27 2 5 PRO QG 2 6 LEU H 4.000 . 6.000 4.934 4.487 5.081 . 0 0 "[ . 1 . ]" 2
28 2 6 LEU H 2 6 LEU MD1 4.000 . 6.500 3.458 2.845 3.795 . 0 0 "[ . 1 . ]" 2
29 2 6 LEU H 2 6 LEU MD2 4.000 . 6.500 3.741 3.328 4.070 . 0 0 "[ . 1 . ]" 2
30 2 6 LEU H 2 6 LEU QB 2.500 . 3.700 2.339 2.229 2.441 . 0 0 "[ . 1 . ]" 2
31 2 6 LEU H 2 6 LEU HG 2.500 . 2.700 2.503 2.171 2.728 0.028 6 0 "[ . 1 . ]" 2
32 2 6 LEU HA 2 6 LEU HG 3.000 . 3.300 2.687 2.385 2.891 . 0 0 "[ . 1 . ]" 2
33 2 6 LEU HA 2 7 PRO HD3 2.500 . 2.700 2.036 1.963 2.099 . 0 0 "[ . 1 . ]" 2
34 2 6 LEU HA 2 7 PRO HD2 2.500 . 2.700 2.536 2.382 2.730 0.030 6 0 "[ . 1 . ]" 2
35 2 6 LEU QB 2 7 PRO HD3 3.000 . 4.300 3.151 2.958 3.450 . 0 0 "[ . 1 . ]" 2
36 2 6 LEU QB 2 7 PRO HD2 3.000 . 4.300 1.923 1.851 2.289 . 0 0 "[ . 1 . ]" 2
37 2 6 LEU HA 2 7 PRO HG3 4.000 . 5.000 4.284 4.214 4.345 . 0 0 "[ . 1 . ]" 2
38 2 6 LEU HA 2 7 PRO HG2 4.000 . 5.000 4.542 4.431 4.620 . 0 0 "[ . 1 . ]" 2
39 2 8 ARG HA 2 8 ARG QB 2.500 . 3.700 2.386 2.178 2.536 . 0 0 "[ . 1 . ]" 2
40 2 8 ARG HA 2 8 ARG QG 2.500 . 3.700 2.545 2.046 3.415 . 0 0 "[ . 1 . ]" 2
41 2 7 PRO HA 2 8 ARG H 2.500 . 2.700 2.437 2.213 2.709 0.009 15 0 "[ . 1 . ]" 2
42 2 8 ARG H 2 9 TYR H 4.000 . 5.000 3.879 1.893 4.702 . 0 0 "[ . 1 . ]" 2
43 2 7 PRO HB3 2 8 ARG H 4.000 . 5.000 3.523 2.914 4.682 . 0 0 "[ . 1 . ]" 2
44 2 7 PRO HB2 2 8 ARG H 4.000 . 5.000 3.256 2.292 4.326 . 0 0 "[ . 1 . ]" 2
45 2 8 ARG HB3 2 9 TYR H 4.000 . 5.000 3.372 1.859 4.620 . 0 0 "[ . 1 . ]" 2
46 2 8 ARG HB2 2 9 TYR H 4.000 . 5.000 3.663 2.372 4.691 . 0 0 "[ . 1 . ]" 2
47 2 9 TYR H 2 9 TYR HB3 4.000 . 5.000 3.285 2.340 4.100 . 0 0 "[ . 1 . ]" 2
48 2 9 TYR H 2 9 TYR HB2 4.000 . 5.000 2.935 2.129 3.615 . 0 0 "[ . 1 . ]" 2
49 2 8 ARG HA 2 9 TYR H 3.000 . 3.500 2.681 2.188 3.563 0.063 16 0 "[ . 1 . ]" 2
50 1 42 TRP HD1 2 3 LEU MD2 3.000 . 4.800 3.268 2.600 3.661 . 0 0 "[ . 1 . ]" 2
51 1 42 TRP HZ2 2 3 LEU MD2 4.000 . 6.500 3.007 2.062 3.729 . 0 0 "[ . 1 . ]" 2
52 1 41 ASP QB 2 3 LEU HA 4.000 . 6.000 4.556 4.244 4.925 . 0 0 "[ . 1 . ]" 2
53 1 41 ASP QB 2 3 LEU HG 4.000 . 6.000 2.998 2.127 3.746 . 0 0 "[ . 1 . ]" 2
54 1 42 TRP HD1 2 1 ARG QB 3.000 . 4.300 3.395 2.560 3.809 . 0 0 "[ . 1 . ]" 2
55 1 42 TRP HD1 2 1 ARG HG3 4.000 . 5.000 4.433 3.167 5.001 0.001 7 0 "[ . 1 . ]" 2
56 1 42 TRP HD1 2 1 ARG HG2 4.000 . 5.000 3.281 1.981 4.609 . 0 0 "[ . 1 . ]" 2
57 1 42 TRP HZ2 2 1 ARG HG3 4.000 . 5.000 3.685 2.662 4.687 . 0 0 "[ . 1 . ]" 2
58 1 42 TRP HZ2 2 1 ARG HG2 4.000 . 5.000 4.240 3.375 5.008 0.008 5 0 "[ . 1 . ]" 2
59 1 42 TRP HZ2 2 3 LEU HA 3.000 . 3.300 2.755 2.300 3.042 . 0 0 "[ . 1 . ]" 2
60 1 42 TRP HH2 2 3 LEU HA 4.000 . 5.000 4.913 4.312 5.028 0.028 3 0 "[ . 1 . ]" 2
61 1 42 TRP HH2 2 4 PRO HD3 4.000 . 5.000 3.315 2.772 3.537 . 0 0 "[ . 1 . ]" 2
62 1 42 TRP HH2 2 4 PRO HD2 4.000 . 5.000 4.515 4.139 5.009 0.009 14 0 "[ . 1 . ]" 2
63 1 42 TRP HZ2 2 4 PRO HD3 4.000 . 5.000 1.914 1.826 2.140 . 0 0 "[ . 1 . ]" 2
64 1 42 TRP HZ2 2 4 PRO HD2 3.000 . 3.300 3.461 2.766 3.684 0.384 9 0 "[ . 1 . ]" 2
65 1 14 TYR QB 2 7 PRO HG3 4.000 . 6.000 3.088 1.812 4.588 . 0 0 "[ . 1 . ]" 2
66 1 14 TYR QB 2 7 PRO HG2 4.000 . 6.000 4.129 2.540 5.236 . 0 0 "[ . 1 . ]" 2
67 1 59 ASN H 2 3 LEU MD1 3.000 . 5.000 3.449 2.235 3.879 . 0 0 "[ . 1 . ]" 2
68 1 59 ASN H 2 3 LEU MD2 3.000 . 5.000 3.361 2.421 4.064 . 0 0 "[ . 1 . ]" 2
69 1 59 ASN QB 2 3 LEU MD1 4.000 . 7.000 2.848 1.811 3.671 . 0 0 "[ . 1 . ]" 2
70 1 59 ASN QB 2 6 LEU MD2 4.000 . 7.000 2.859 1.732 4.089 0.068 8 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 93.555
_Distance_constraint_stats_list.Viol_max 1.175
_Distance_constraint_stats_list.Viol_rms 0.3655
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1827
_Distance_constraint_stats_list.Viol_average_violations_only 0.5847
_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 23 ASP 5.847 1.175 3 5 "[ *+ .-* *1 . ]"
2 1 ARG 5.847 1.175 3 5 "[ *+ .-* *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 23 ASP OD1 2 1 ARG NH1 3.500 2.500 4.000 4.278 3.568 5.175 1.175 3 5 "[ *+ .-* *1 . ]" 3
2 1 23 ASP OD2 2 1 ARG NH2 3.500 2.500 4.000 3.481 2.655 4.110 0.110 6 0 "[ . 1 . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 75
_Distance_constraint_stats_list.Viol_total 16.918
_Distance_constraint_stats_list.Viol_max 0.059
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0141
_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 10 PHE 0.291 0.052 16 0 "[ . 1 . ]"
1 11 VAL 0.158 0.059 14 0 "[ . 1 . ]"
1 12 ALA 0.066 0.016 9 0 "[ . 1 . ]"
1 16 TYR 0.327 0.035 1 0 "[ . 1 . ]"
1 26 PHE 0.327 0.035 1 0 "[ . 1 . ]"
1 30 GLU 0.066 0.016 9 0 "[ . 1 . ]"
1 32 LEU 0.291 0.052 16 0 "[ . 1 . ]"
1 43 TRP 0.085 0.040 12 0 "[ . 1 . ]"
1 56 ILE 0.085 0.040 12 0 "[ . 1 . ]"
1 58 SER 0.130 0.051 8 0 "[ . 1 . ]"
1 61 VAL 0.130 0.051 8 0 "[ . 1 . ]"
1 62 ALA 0.158 0.059 14 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 11 VAL H 1 62 ALA O 1.900 . 2.300 2.284 2.133 2.359 0.059 14 0 "[ . 1 . ]" 4
2 1 11 VAL N 1 62 ALA O 2.800 2.400 3.300 3.189 3.021 3.279 . 0 0 "[ . 1 . ]" 4
3 1 10 PHE O 1 32 LEU H 1.900 . 2.300 2.313 2.257 2.352 0.052 16 0 "[ . 1 . ]" 4
4 1 10 PHE O 1 32 LEU N 2.800 2.400 3.300 3.244 3.043 3.328 0.028 16 0 "[ . 1 . ]" 4
5 1 43 TRP H 1 56 ILE O 1.900 . 2.300 2.262 2.111 2.340 0.040 12 0 "[ . 1 . ]" 4
6 1 43 TRP N 1 56 ILE O 2.800 2.400 3.300 3.182 3.000 3.304 0.004 12 0 "[ . 1 . ]" 4
7 1 16 TYR H 1 26 PHE O 1.900 . 2.300 2.193 2.087 2.310 0.010 1 0 "[ . 1 . ]" 4
8 1 16 TYR N 1 26 PHE O 2.800 2.400 3.300 2.920 2.774 3.071 . 0 0 "[ . 1 . ]" 4
9 1 16 TYR O 1 26 PHE H 1.900 . 2.300 2.319 2.304 2.335 0.035 1 0 "[ . 1 . ]" 4
10 1 16 TYR O 1 26 PHE N 2.800 2.400 3.300 3.034 2.902 3.180 . 0 0 "[ . 1 . ]" 4
11 1 12 ALA H 1 30 GLU O 1.900 . 2.300 2.285 2.127 2.316 0.016 9 0 "[ . 1 . ]" 4
12 1 12 ALA N 1 30 GLU O 2.800 2.400 3.300 3.212 3.070 3.284 . 0 0 "[ . 1 . ]" 4
13 1 58 SER O 1 61 VAL H 1.900 . 2.300 2.259 2.101 2.351 0.051 8 0 "[ . 1 . ]" 4
14 1 58 SER O 1 61 VAL N 2.800 2.400 3.300 3.181 3.005 3.301 0.001 8 0 "[ . 1 . ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 66
_Distance_constraint_stats_list.Viol_total 21.549
_Distance_constraint_stats_list.Viol_max 0.078
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0204
_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 14 TYR 0.303 0.078 8 0 "[ . 1 . ]"
1 33 GLN 0.124 0.022 8 0 "[ . 1 . ]"
1 43 TRP 0.263 0.066 7 0 "[ . 1 . ]"
1 45 ALA 0.658 0.064 2 0 "[ . 1 . ]"
1 46 HIS 0.124 0.022 8 0 "[ . 1 . ]"
1 54 GLY 0.658 0.064 2 0 "[ . 1 . ]"
1 56 ILE 0.263 0.066 7 0 "[ . 1 . ]"
1 60 TYR 0.303 0.078 8 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 43 TRP O 1 56 ILE H 1.900 . 2.300 2.253 2.085 2.366 0.066 7 0 "[ . 1 . ]" 5
2 1 43 TRP O 1 56 ILE N 2.800 2.400 3.300 2.918 2.702 3.132 . 0 0 "[ . 1 . ]" 5
3 1 33 GLN H 1 46 HIS O 1.900 . 2.300 2.244 2.075 2.318 0.018 1 0 "[ . 1 . ]" 5
4 1 33 GLN N 1 46 HIS O 2.800 2.400 3.300 3.075 2.539 3.278 . 0 0 "[ . 1 . ]" 5
5 1 33 GLN O 1 46 HIS H 1.900 . 2.300 2.217 2.088 2.322 0.022 8 0 "[ . 1 . ]" 5
6 1 33 GLN O 1 46 HIS N 2.800 2.400 3.300 3.083 2.743 3.221 . 0 0 "[ . 1 . ]" 5
7 1 45 ALA H 1 54 GLY O 1.900 . 2.300 2.296 2.094 2.337 0.037 11 0 "[ . 1 . ]" 5
8 1 45 ALA N 1 54 GLY O 2.800 2.400 3.300 3.201 3.060 3.295 . 0 0 "[ . 1 . ]" 5
9 1 45 ALA O 1 54 GLY H 1.900 . 2.300 2.322 2.264 2.364 0.064 2 0 "[ . 1 . ]" 5
10 1 45 ALA O 1 54 GLY N 2.800 2.400 3.300 2.984 2.411 3.219 . 0 0 "[ . 1 . ]" 5
11 1 14 TYR H 1 60 TYR O 1.900 . 2.300 2.319 2.297 2.378 0.078 8 0 "[ . 1 . ]" 5
12 1 14 TYR N 1 60 TYR O 2.800 2.400 3.300 3.236 3.121 3.295 . 0 0 "[ . 1 . ]" 5
stop_
save_
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