NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395820 |
1s1n   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s1n
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 528
_Distance_constraint_stats_list.Viol_count 1283
_Distance_constraint_stats_list.Viol_total 2384.516
_Distance_constraint_stats_list.Viol_max 1.324
_Distance_constraint_stats_list.Viol_rms 0.0716
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0156
_Distance_constraint_stats_list.Viol_average_violations_only 0.1093
_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 0.246 0.100 6 0 "[ . 1 . ]"
1 10 GLY 2.172 0.185 12 0 "[ . 1 . ]"
1 11 GLU 1.651 0.185 12 0 "[ . 1 . ]"
1 12 GLU 0.206 0.047 10 0 "[ . 1 . ]"
1 13 TYR 4.784 0.371 14 0 "[ . 1 . ]"
1 14 ILE 6.331 0.281 5 0 "[ . 1 . ]"
1 15 ALA 4.867 0.293 10 0 "[ . 1 . ]"
1 16 VAL 0.823 0.111 1 0 "[ . 1 . ]"
1 17 GLY 0.036 0.017 14 0 "[ . 1 . ]"
1 18 ASP 0.531 0.085 15 0 "[ . 1 . ]"
1 19 PHE 0.253 0.118 15 0 "[ . 1 . ]"
1 20 THR 9.745 0.551 5 15 "[****+* **-****** ]"
1 21 ALA 10.099 0.551 5 15 "[****+* **-****** ]"
1 22 GLN 0.573 0.062 11 0 "[ . 1 . ]"
1 23 GLN 1.884 0.129 11 0 "[ . 1 . ]"
1 24 VAL 0.383 0.051 8 0 "[ . 1 . ]"
1 25 GLY 1.591 0.274 16 0 "[ . 1 . ]"
1 26 ASP 6.093 0.274 16 0 "[ . 1 . ]"
1 27 LEU 4.761 0.604 5 2 "[ + - 1 . ]"
1 28 THR 1.482 0.147 5 0 "[ . 1 . ]"
1 29 PHE 0.712 0.118 15 0 "[ . 1 . ]"
1 30 LYS 6.978 0.277 5 0 "[ . 1 . ]"
1 31 LYS 3.667 0.257 2 0 "[ . 1 . ]"
1 32 GLY 1.357 0.331 4 0 "[ . 1 . ]"
1 33 GLU 6.138 0.361 15 0 "[ . 1 . ]"
1 34 ILE 12.077 0.529 11 6 "[ * * 1+ *-* ]"
1 35 LEU 0.050 0.021 16 0 "[ . 1 . ]"
1 36 LEU 0.425 0.079 15 0 "[ . 1 . ]"
1 37 VAL 1.338 0.158 11 0 "[ . 1 . ]"
1 38 ILE 13.301 0.557 7 14 "[** *-*+**1***** *]"
1 39 GLU 9.436 0.349 3 0 "[ . 1 . ]"
1 40 LYS 0.005 0.005 12 0 "[ . 1 . ]"
1 41 LYS 6.217 0.483 15 0 "[ . 1 . ]"
1 42 PRO 0.037 0.037 2 0 "[ . 1 . ]"
1 43 ASP 4.424 0.206 14 0 "[ . 1 . ]"
1 44 GLY 2.717 0.179 13 0 "[ . 1 . ]"
1 45 TRP 19.791 1.324 4 17 [***+****-********]
1 46 TRP 11.552 0.483 15 0 "[ . 1 . ]"
1 47 ILE 4.297 0.299 16 0 "[ . 1 . ]"
1 48 ALA 0.272 0.067 6 0 "[ . 1 . ]"
1 49 LYS 2.022 0.179 9 0 "[ . 1 . ]"
1 50 ASP 0.888 0.105 4 0 "[ . 1 . ]"
1 51 ALA 0.141 0.037 10 0 "[ . 1 . ]"
1 52 LYS 1.903 0.195 15 0 "[ . 1 . ]"
1 53 GLY 1.138 0.083 5 0 "[ . 1 . ]"
1 54 ASN 3.905 0.221 4 0 "[ . 1 . ]"
1 55 GLU 0.989 0.112 12 0 "[ . 1 . ]"
1 56 GLY 0.030 0.030 7 0 "[ . 1 . ]"
1 57 LEU 23.061 1.324 4 17 [***+****-********]
1 58 VAL 2.720 0.337 12 0 "[ . 1 . ]"
1 59 PRO 1.840 0.202 12 0 "[ . 1 . ]"
1 60 ARG 3.091 0.211 12 0 "[ . 1 . ]"
1 61 THR 1.034 0.300 5 0 "[ . 1 . ]"
1 62 TYR 0.955 0.064 5 0 "[ . 1 . ]"
1 63 LEU 1.967 0.293 10 0 "[ . 1 . ]"
1 64 GLU 2.551 0.109 16 0 "[ . 1 . ]"
1 65 PRO 0.189 0.028 11 0 "[ . 1 . ]"
1 66 TYR 2.194 0.277 4 0 "[ . 1 . ]"
1 67 SER 0.566 0.289 4 0 "[ . 1 . ]"
1 68 GLU 0.289 0.289 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 9 THR HA 1 10 GLY H 2.500 . 2.500 2.439 2.175 2.536 0.036 11 0 "[ . 1 . ]" 1
2 1 9 THR MG 1 10 GLY H 5.500 . 5.500 2.885 1.700 4.333 0.100 6 0 "[ . 1 . ]" 1
3 1 9 THR MG 1 38 ILE MG 6.000 . 6.000 3.333 2.214 4.203 . 0 0 "[ . 1 . ]" 1
4 1 10 GLY HA3 1 11 GLU H 2.500 . 2.500 2.487 2.125 2.551 0.051 5 0 "[ . 1 . ]" 1
5 1 10 GLY HA2 1 11 GLU H 2.500 . 2.500 2.506 2.326 2.685 0.185 12 0 "[ . 1 . ]" 1
6 1 10 GLY HA3 1 36 LEU QD 5.500 . 5.500 2.679 1.939 3.430 . 0 0 "[ . 1 . ]" 1
7 1 10 GLY HA2 1 36 LEU QD 5.500 . 5.500 3.851 3.256 4.142 . 0 0 "[ . 1 . ]" 1
8 1 10 GLY HA3 1 38 ILE HA 5.000 . 5.000 3.853 3.091 4.478 . 0 0 "[ . 1 . ]" 1
9 1 10 GLY HA2 1 38 ILE HA 5.000 . 5.000 3.441 2.872 4.019 . 0 0 "[ . 1 . ]" 1
10 1 10 GLY HA3 1 38 ILE MG 5.500 . 5.500 3.797 2.054 4.547 . 0 0 "[ . 1 . ]" 1
11 1 10 GLY HA2 1 38 ILE MG 5.500 . 5.500 3.694 2.804 4.620 . 0 0 "[ . 1 . ]" 1
12 1 10 GLY H 1 38 ILE MD 5.500 . 5.500 4.259 3.575 4.633 . 0 0 "[ . 1 . ]" 1
13 1 10 GLY H 1 38 ILE HA 5.000 . 5.000 4.916 3.478 5.113 0.113 9 0 "[ . 1 . ]" 1
14 1 11 GLU HA 1 12 GLU H 2.500 . 2.500 2.493 2.366 2.547 0.047 10 0 "[ . 1 . ]" 1
15 1 11 GLU H 1 37 VAL H 3.500 . 3.500 2.210 1.768 3.419 0.032 4 0 "[ . 1 . ]" 1
16 1 11 GLU H 1 37 VAL MG1 5.500 . 5.500 4.074 3.301 4.598 . 0 0 "[ . 1 . ]" 1
17 1 11 GLU H 1 37 VAL MG2 4.000 . 4.000 3.448 3.393 3.507 . 0 0 "[ . 1 . ]" 1
18 1 11 GLU H 1 37 VAL HB 5.000 . 5.000 2.586 1.897 3.052 . 0 0 "[ . 1 . ]" 1
19 1 11 GLU H 1 38 ILE HA 5.000 . 5.000 4.825 4.376 5.093 0.093 12 0 "[ . 1 . ]" 1
20 1 12 GLU HA 1 13 TYR H 2.500 . 2.500 1.957 1.867 2.028 . 0 0 "[ . 1 . ]" 1
21 1 12 GLU QB 1 13 TYR H 3.500 . 3.500 3.115 2.731 3.365 . 0 0 "[ . 1 . ]" 1
22 1 12 GLU QG 1 13 TYR H 5.000 . 5.000 3.847 2.184 4.457 . 0 0 "[ . 1 . ]" 1
23 1 12 GLU HG3 1 34 ILE MG 5.500 . 5.500 3.715 2.390 4.506 . 0 0 "[ . 1 . ]" 1
24 1 12 GLU HG2 1 34 ILE MG 5.500 . 5.500 4.121 2.418 4.644 . 0 0 "[ . 1 . ]" 1
25 1 12 GLU HB3 1 34 ILE MG 5.500 . 5.500 3.483 2.699 4.462 . 0 0 "[ . 1 . ]" 1
26 1 12 GLU HB2 1 34 ILE MG 5.500 . 5.500 3.349 2.160 4.624 . 0 0 "[ . 1 . ]" 1
27 1 12 GLU HA 1 36 LEU HA 3.500 . 3.500 2.365 2.047 2.853 . 0 0 "[ . 1 . ]" 1
28 1 12 GLU HA 1 36 LEU QD 5.500 . 5.500 2.566 2.303 2.983 . 0 0 "[ . 1 . ]" 1
29 1 12 GLU HB3 1 36 LEU QD 5.500 . 5.500 3.129 2.082 4.141 . 0 0 "[ . 1 . ]" 1
30 1 12 GLU HB2 1 36 LEU QD 5.500 . 5.500 3.610 2.730 4.160 . 0 0 "[ . 1 . ]" 1
31 1 12 GLU QG 1 36 LEU QD 5.500 . 5.500 3.147 1.935 3.690 . 0 0 "[ . 1 . ]" 1
32 1 12 GLU HA 1 37 VAL H 5.000 . 5.000 3.776 3.302 4.269 . 0 0 "[ . 1 . ]" 1
33 1 12 GLU QG 1 66 TYR QD 5.000 . 5.000 3.296 2.080 3.981 . 0 0 "[ . 1 . ]" 1
34 1 12 GLU QG 1 68 GLU H 5.000 . 5.000 4.124 3.111 4.517 . 0 0 "[ . 1 . ]" 1
35 1 13 TYR H 1 13 TYR QB 2.500 . 2.500 2.353 2.296 2.399 . 0 0 "[ . 1 . ]" 1
36 1 13 TYR H 1 13 TYR QD 3.500 2.800 3.500 2.558 2.429 2.738 0.371 14 0 "[ . 1 . ]" 1
37 1 13 TYR HA 1 14 ILE H 2.500 . 2.500 2.537 2.448 2.591 0.091 5 0 "[ . 1 . ]" 1
38 1 13 TYR QB 1 14 ILE H 2.500 . 2.500 2.263 2.192 2.344 . 0 0 "[ . 1 . ]" 1
39 1 13 TYR QD 1 14 ILE H 5.000 . 5.000 3.887 3.724 4.065 . 0 0 "[ . 1 . ]" 1
40 1 13 TYR H 1 34 ILE MG 5.500 . 5.500 3.724 3.102 4.064 . 0 0 "[ . 1 . ]" 1
41 1 13 TYR H 1 35 LEU H 5.000 . 5.000 3.473 3.135 3.770 . 0 0 "[ . 1 . ]" 1
42 1 13 TYR QB 1 35 LEU H 5.000 . 5.000 3.883 3.591 4.107 . 0 0 "[ . 1 . ]" 1
43 1 13 TYR H 1 36 LEU HA 5.000 . 5.000 3.261 3.086 3.629 . 0 0 "[ . 1 . ]" 1
44 1 13 TYR QB 1 37 VAL MG2 5.000 . 5.000 2.817 2.334 3.491 . 0 0 "[ . 1 . ]" 1
45 1 13 TYR QD 1 37 VAL H 5.000 . 5.000 3.976 3.741 4.315 . 0 0 "[ . 1 . ]" 1
46 1 13 TYR QD 1 37 VAL HB 5.000 . 5.000 3.678 3.437 4.100 . 0 0 "[ . 1 . ]" 1
47 1 13 TYR QE 1 37 VAL HB 5.000 . 5.000 3.078 2.842 3.325 . 0 0 "[ . 1 . ]" 1
48 1 13 TYR QD 1 37 VAL MG2 5.500 . 5.500 2.104 1.882 2.424 . 0 0 "[ . 1 . ]" 1
49 1 13 TYR QE 1 37 VAL MG2 5.500 . 5.500 2.669 2.159 3.093 . 0 0 "[ . 1 . ]" 1
50 1 13 TYR QE 1 37 VAL H 5.000 . 5.000 4.527 4.495 4.571 . 0 0 "[ . 1 . ]" 1
51 1 13 TYR QB 1 63 LEU MD1 5.500 . 5.500 3.134 1.917 4.085 . 0 0 "[ . 1 . ]" 1
52 1 13 TYR QB 1 63 LEU MD2 5.500 . 5.500 2.383 1.823 3.826 . 0 0 "[ . 1 . ]" 1
53 1 13 TYR QB 1 63 LEU HG 5.000 . 5.000 3.222 1.888 4.533 . 0 0 "[ . 1 . ]" 1
54 1 13 TYR QB 1 63 LEU QB 3.500 . 3.500 2.648 1.963 2.934 . 0 0 "[ . 1 . ]" 1
55 1 13 TYR QD 1 63 LEU QB 3.500 . 3.500 2.302 1.935 2.828 . 0 0 "[ . 1 . ]" 1
56 1 13 TYR QD 1 63 LEU QD 5.500 . 5.500 2.739 2.343 3.066 . 0 0 "[ . 1 . ]" 1
57 1 13 TYR QE 1 63 LEU QD 5.500 . 5.500 3.698 3.640 3.776 . 0 0 "[ . 1 . ]" 1
58 1 13 TYR QD 1 64 GLU H 5.000 . 5.000 3.481 3.021 3.955 . 0 0 "[ . 1 . ]" 1
59 1 13 TYR QD 1 64 GLU HA 5.000 . 5.000 3.346 2.883 3.889 . 0 0 "[ . 1 . ]" 1
60 1 13 TYR QE 1 64 GLU HA 5.000 . 5.000 4.428 4.249 4.513 . 0 0 "[ . 1 . ]" 1
61 1 13 TYR QB 1 64 GLU H 5.000 . 5.000 3.000 2.664 3.449 . 0 0 "[ . 1 . ]" 1
62 1 13 TYR HA 1 65 PRO HA 3.500 . 3.500 2.451 2.286 2.759 . 0 0 "[ . 1 . ]" 1
63 1 13 TYR QD 1 65 PRO HA 5.000 . 5.000 3.057 2.459 3.384 . 0 0 "[ . 1 . ]" 1
64 1 13 TYR QE 1 65 PRO HA 5.000 . 5.000 3.877 3.463 4.176 . 0 0 "[ . 1 . ]" 1
65 1 13 TYR QE 1 65 PRO QD 5.000 . 5.000 3.618 3.066 3.962 . 0 0 "[ . 1 . ]" 1
66 1 13 TYR HA 1 66 TYR H 3.500 . 3.500 2.888 2.583 3.159 . 0 0 "[ . 1 . ]" 1
67 1 14 ILE H 1 14 ILE HB 3.500 . 3.500 3.735 3.601 3.769 0.269 7 0 "[ . 1 . ]" 1
68 1 14 ILE H 1 14 ILE MG 3.000 . 3.000 2.249 1.852 2.570 . 0 0 "[ . 1 . ]" 1
69 1 14 ILE H 1 14 ILE HG13 3.500 . 3.500 3.556 3.056 3.781 0.281 5 0 "[ . 1 . ]" 1
70 1 14 ILE H 1 14 ILE HG12 3.500 . 3.500 2.542 2.319 3.161 . 0 0 "[ . 1 . ]" 1
71 1 14 ILE HA 1 15 ALA H 2.500 . 2.500 2.309 2.069 2.386 . 0 0 "[ . 1 . ]" 1
72 1 14 ILE HB 1 15 ALA H 3.500 . 3.500 3.169 2.601 3.559 0.059 5 0 "[ . 1 . ]" 1
73 1 14 ILE QG 1 15 ALA H 5.000 . 5.000 3.293 2.638 4.091 . 0 0 "[ . 1 . ]" 1
74 1 14 ILE MD 1 15 ALA H 5.500 . 5.500 4.480 4.018 4.623 . 0 0 "[ . 1 . ]" 1
75 1 14 ILE MD 1 32 GLY HA3 5.500 . 5.500 3.832 3.096 4.144 . 0 0 "[ . 1 . ]" 1
76 1 14 ILE MD 1 32 GLY HA2 5.500 . 5.500 2.795 2.270 3.083 . 0 0 "[ . 1 . ]" 1
77 1 14 ILE QG 1 32 GLY HA3 5.000 . 5.000 4.548 4.499 4.599 . 0 0 "[ . 1 . ]" 1
78 1 14 ILE QG 1 32 GLY HA2 5.000 . 5.000 2.938 2.854 3.184 . 0 0 "[ . 1 . ]" 1
79 1 14 ILE HA 1 34 ILE HA 3.500 . 3.500 2.035 1.907 2.414 . 0 0 "[ . 1 . ]" 1
80 1 14 ILE HA 1 34 ILE MD 5.500 . 5.500 3.378 2.949 4.549 . 0 0 "[ . 1 . ]" 1
81 1 14 ILE HA 1 34 ILE MG 5.500 . 5.500 3.683 3.368 4.165 . 0 0 "[ . 1 . ]" 1
82 1 14 ILE HB 1 34 ILE HA 5.000 . 5.000 2.981 2.618 3.617 . 0 0 "[ . 1 . ]" 1
83 1 14 ILE HB 1 34 ILE MD 5.500 . 5.500 2.310 2.006 4.054 . 0 0 "[ . 1 . ]" 1
84 1 14 ILE QG 1 34 ILE MD 5.500 . 5.500 3.955 3.842 4.267 . 0 0 "[ . 1 . ]" 1
85 1 14 ILE MG 1 34 ILE MD 5.500 . 5.500 2.074 1.853 3.159 . 0 0 "[ . 1 . ]" 1
86 1 14 ILE MD 1 34 ILE MD 4.500 . 4.500 3.077 2.776 3.202 . 0 0 "[ . 1 . ]" 1
87 1 14 ILE HA 1 35 LEU H 5.000 . 5.000 2.404 2.017 2.865 . 0 0 "[ . 1 . ]" 1
88 1 14 ILE H 1 63 LEU QD 5.500 . 5.500 3.882 2.990 4.153 . 0 0 "[ . 1 . ]" 1
89 1 14 ILE H 1 64 GLU H 3.500 . 3.500 2.805 2.518 3.386 . 0 0 "[ . 1 . ]" 1
90 1 14 ILE QG 1 64 GLU H 5.000 . 5.000 3.167 2.809 3.827 . 0 0 "[ . 1 . ]" 1
91 1 14 ILE H 1 65 PRO HA 5.000 . 5.000 4.078 3.751 4.372 . 0 0 "[ . 1 . ]" 1
92 1 14 ILE H 1 66 TYR H 5.000 . 5.000 4.898 4.545 5.026 0.026 1 0 "[ . 1 . ]" 1
93 1 14 ILE HB 1 66 TYR HB2 5.000 . 5.000 4.709 4.125 5.053 0.053 9 0 "[ . 1 . ]" 1
94 1 14 ILE HB 1 66 TYR QD 5.000 . 5.000 4.331 3.109 4.531 . 0 0 "[ . 1 . ]" 1
95 1 14 ILE MG 1 66 TYR HA 4.000 . 4.000 3.005 2.539 3.350 . 0 0 "[ . 1 . ]" 1
96 1 14 ILE MG 1 66 TYR HB2 5.000 . 5.000 2.021 1.868 2.224 . 0 0 "[ . 1 . ]" 1
97 1 14 ILE MG 1 66 TYR QD 5.500 . 5.500 1.990 1.843 2.253 . 0 0 "[ . 1 . ]" 1
98 1 14 ILE MG 1 66 TYR QE 5.500 . 5.500 3.046 2.827 3.483 . 0 0 "[ . 1 . ]" 1
99 1 14 ILE MD 1 66 TYR QD 4.500 . 4.500 2.843 2.444 3.340 . 0 0 "[ . 1 . ]" 1
100 1 14 ILE MD 1 66 TYR QE 4.500 . 4.500 3.378 3.113 3.415 . 0 0 "[ . 1 . ]" 1
101 1 15 ALA H 1 15 ALA MB 3.000 . 3.000 2.367 2.304 2.437 . 0 0 "[ . 1 . ]" 1
102 1 15 ALA HA 1 16 VAL H 2.500 . 2.500 2.264 2.217 2.315 . 0 0 "[ . 1 . ]" 1
103 1 15 ALA HA 1 16 VAL MG1 5.500 . 5.500 3.412 3.283 3.565 . 0 0 "[ . 1 . ]" 1
104 1 15 ALA HA 1 16 VAL MG2 5.500 . 5.500 3.458 3.259 3.617 . 0 0 "[ . 1 . ]" 1
105 1 15 ALA MB 1 16 VAL H 4.000 . 4.000 2.648 2.570 2.729 . 0 0 "[ . 1 . ]" 1
106 1 15 ALA MB 1 17 GLY H 3.000 . 3.000 2.492 2.363 2.554 . 0 0 "[ . 1 . ]" 1
107 1 15 ALA MB 1 29 PHE QD 5.000 . 5.000 2.358 1.983 3.167 . 0 0 "[ . 1 . ]" 1
108 1 15 ALA MB 1 29 PHE QE 5.000 . 5.000 2.674 2.058 3.278 . 0 0 "[ . 1 . ]" 1
109 1 15 ALA MB 1 31 LYS HA 5.000 . 5.000 3.363 2.133 3.991 . 0 0 "[ . 1 . ]" 1
110 1 15 ALA MB 1 31 LYS H 5.000 . 5.000 4.223 3.912 4.376 . 0 0 "[ . 1 . ]" 1
111 1 15 ALA MB 1 32 GLY H 5.000 . 5.000 3.068 2.539 3.541 . 0 0 "[ . 1 . ]" 1
112 1 15 ALA H 1 33 GLU H 5.000 . 5.000 2.584 2.035 2.967 . 0 0 "[ . 1 . ]" 1
113 1 15 ALA MB 1 33 GLU H 5.000 . 5.000 2.913 2.311 3.684 . 0 0 "[ . 1 . ]" 1
114 1 15 ALA H 1 34 ILE HA 3.500 . 3.500 3.594 3.452 3.710 0.210 12 0 "[ . 1 . ]" 1
115 1 15 ALA H 1 35 LEU MD1 5.500 . 5.500 3.803 2.265 4.616 . 0 0 "[ . 1 . ]" 1
116 1 15 ALA H 1 35 LEU MD2 5.500 . 5.500 3.972 2.124 4.627 . 0 0 "[ . 1 . ]" 1
117 1 15 ALA MB 1 35 LEU MD1 6.000 . 6.000 2.686 1.981 3.967 . 0 0 "[ . 1 . ]" 1
118 1 15 ALA MB 1 35 LEU MD2 6.000 . 6.000 3.226 1.960 4.149 . 0 0 "[ . 1 . ]" 1
119 1 15 ALA HA 1 63 LEU HA 3.500 . 3.500 2.432 2.199 3.018 . 0 0 "[ . 1 . ]" 1
120 1 15 ALA HA 1 63 LEU QD 4.000 2.300 4.000 2.271 2.007 2.976 0.293 10 0 "[ . 1 . ]" 1
121 1 15 ALA MB 1 63 LEU HA 5.500 . 5.500 3.997 3.727 4.441 . 0 0 "[ . 1 . ]" 1
122 1 15 ALA MB 1 63 LEU QD 5.500 . 5.500 2.632 2.168 3.368 . 0 0 "[ . 1 . ]" 1
123 1 15 ALA HA 1 64 GLU H 3.500 . 3.500 3.562 3.399 3.609 0.109 16 0 "[ . 1 . ]" 1
124 1 16 VAL H 1 16 VAL MG1 4.000 . 4.000 2.844 2.729 2.955 . 0 0 "[ . 1 . ]" 1
125 1 16 VAL H 1 16 VAL MG2 4.000 . 4.000 2.029 1.934 2.140 . 0 0 "[ . 1 . ]" 1
126 1 16 VAL HA 1 16 VAL HB 2.500 . 2.500 2.494 2.449 2.526 0.026 12 0 "[ . 1 . ]" 1
127 1 16 VAL HA 1 16 VAL MG1 3.000 . 3.000 2.338 2.263 2.388 . 0 0 "[ . 1 . ]" 1
128 1 16 VAL H 1 17 GLY H 3.000 . 3.000 1.956 1.783 2.303 0.017 14 0 "[ . 1 . ]" 1
129 1 16 VAL MG2 1 17 GLY H 4.000 . 4.000 3.120 2.783 3.411 . 0 0 "[ . 1 . ]" 1
130 1 16 VAL HA 1 31 LYS HA 5.000 . 5.000 2.742 2.354 3.423 . 0 0 "[ . 1 . ]" 1
131 1 16 VAL HA 1 31 LYS HG3 5.000 . 5.000 3.124 2.134 4.603 . 0 0 "[ . 1 . ]" 1
132 1 16 VAL HA 1 31 LYS HG2 5.000 . 5.000 4.387 3.672 5.111 0.111 1 0 "[ . 1 . ]" 1
133 1 16 VAL HA 1 31 LYS QE 5.000 . 5.000 4.271 3.299 4.574 . 0 0 "[ . 1 . ]" 1
134 1 16 VAL HB 1 32 GLY H 5.000 . 5.000 4.889 4.337 5.055 0.055 11 0 "[ . 1 . ]" 1
135 1 16 VAL MG2 1 62 TYR HA 4.000 . 4.000 2.788 2.160 3.356 . 0 0 "[ . 1 . ]" 1
136 1 16 VAL MG1 1 63 LEU HA 5.500 . 5.500 3.667 3.169 4.333 . 0 0 "[ . 1 . ]" 1
137 1 16 VAL MG2 1 63 LEU HA 5.500 . 5.500 3.207 2.402 4.052 . 0 0 "[ . 1 . ]" 1
138 1 16 VAL H 1 63 LEU HA 5.000 . 5.000 3.402 2.693 4.104 . 0 0 "[ . 1 . ]" 1
139 1 16 VAL H 1 63 LEU QD 5.500 . 5.500 3.655 3.324 4.096 . 0 0 "[ . 1 . ]" 1
140 1 16 VAL MG1 1 64 GLU HB3 5.500 . 5.500 3.867 3.596 4.390 . 0 0 "[ . 1 . ]" 1
141 1 16 VAL MG1 1 64 GLU HB2 5.500 . 5.500 2.764 2.356 3.347 . 0 0 "[ . 1 . ]" 1
142 1 16 VAL MG1 1 64 GLU HG3 5.500 . 5.500 2.485 2.064 4.537 . 0 0 "[ . 1 . ]" 1
143 1 16 VAL MG1 1 64 GLU HG2 5.500 . 5.500 3.004 2.106 4.074 . 0 0 "[ . 1 . ]" 1
144 1 16 VAL MG2 1 64 GLU QG 5.500 . 5.500 2.434 1.984 3.404 . 0 0 "[ . 1 . ]" 1
145 1 17 GLY HA3 1 18 ASP H 3.000 . 3.000 2.829 2.636 3.002 0.002 2 0 "[ . 1 . ]" 1
146 1 17 GLY HA2 1 18 ASP H 3.000 . 3.000 2.380 2.257 2.541 . 0 0 "[ . 1 . ]" 1
147 1 17 GLY QA 1 31 LYS HB3 5.000 . 5.000 4.247 3.139 4.524 . 0 0 "[ . 1 . ]" 1
148 1 17 GLY QA 1 31 LYS HB2 5.000 . 5.000 2.694 2.271 2.915 . 0 0 "[ . 1 . ]" 1
149 1 17 GLY HA3 1 31 LYS QD 5.000 . 5.000 4.405 4.114 4.554 . 0 0 "[ . 1 . ]" 1
150 1 17 GLY HA2 1 31 LYS QD 5.000 . 5.000 2.792 2.598 3.031 . 0 0 "[ . 1 . ]" 1
151 1 17 GLY H 1 31 LYS HA 3.500 . 3.500 2.742 2.556 2.984 . 0 0 "[ . 1 . ]" 1
152 1 18 ASP H 1 18 ASP HB3 3.500 . 3.500 2.593 2.400 2.740 . 0 0 "[ . 1 . ]" 1
153 1 18 ASP H 1 18 ASP HB2 3.500 . 3.500 2.911 2.721 3.046 . 0 0 "[ . 1 . ]" 1
154 1 18 ASP HA 1 18 ASP HB2 2.500 . 2.500 2.497 2.440 2.554 0.054 2 0 "[ . 1 . ]" 1
155 1 18 ASP HA 1 19 PHE H 2.500 . 2.500 2.242 2.081 2.406 . 0 0 "[ . 1 . ]" 1
156 1 18 ASP HA 1 30 LYS HA 3.500 . 3.500 2.160 1.942 2.842 . 0 0 "[ . 1 . ]" 1
157 1 18 ASP HB2 1 30 LYS HA 5.000 . 5.000 3.085 2.501 3.690 . 0 0 "[ . 1 . ]" 1
158 1 18 ASP HA 1 30 LYS HB3 5.000 . 5.000 4.415 4.074 5.014 0.014 6 0 "[ . 1 . ]" 1
159 1 18 ASP HA 1 31 LYS H 3.500 . 3.500 2.694 2.183 3.583 0.083 14 0 "[ . 1 . ]" 1
160 1 18 ASP H 1 31 LYS H 5.000 . 5.000 4.162 3.676 5.017 0.017 15 0 "[ . 1 . ]" 1
161 1 18 ASP HB3 1 31 LYS H 5.000 . 5.000 4.374 3.738 5.002 0.002 8 0 "[ . 1 . ]" 1
162 1 18 ASP HB2 1 31 LYS H 5.000 . 5.000 2.837 2.156 3.742 . 0 0 "[ . 1 . ]" 1
163 1 18 ASP H 1 31 LYS HA 5.000 . 5.000 4.502 4.208 5.085 0.085 15 0 "[ . 1 . ]" 1
164 1 18 ASP H 1 31 LYS HB3 5.000 . 5.000 4.523 3.316 4.984 . 0 0 "[ . 1 . ]" 1
165 1 18 ASP H 1 31 LYS HB2 5.000 . 5.000 3.188 2.728 3.963 . 0 0 "[ . 1 . ]" 1
166 1 19 PHE H 1 19 PHE HB3 3.500 . 3.500 2.599 2.370 2.870 . 0 0 "[ . 1 . ]" 1
167 1 19 PHE HA 1 20 THR H 2.500 . 2.500 2.270 1.986 2.512 0.012 14 0 "[ . 1 . ]" 1
168 1 19 PHE QD 1 20 THR H 5.000 . 5.000 2.620 2.176 3.173 . 0 0 "[ . 1 . ]" 1
169 1 19 PHE QD 1 21 ALA HA 5.000 . 5.000 4.396 3.869 4.538 . 0 0 "[ . 1 . ]" 1
170 1 19 PHE QE 1 21 ALA HA 5.000 . 5.000 3.382 2.951 3.814 . 0 0 "[ . 1 . ]" 1
171 1 19 PHE QE 1 22 GLN H 5.000 . 5.000 4.220 3.663 4.478 . 0 0 "[ . 1 . ]" 1
172 1 19 PHE H 1 29 PHE H 5.000 . 5.000 3.997 3.293 5.118 0.118 15 0 "[ . 1 . ]" 1
173 1 19 PHE H 1 30 LYS HA 5.000 . 5.000 3.669 3.271 4.631 . 0 0 "[ . 1 . ]" 1
174 1 19 PHE QD 1 59 PRO QD 5.000 . 5.000 3.709 2.559 4.020 . 0 0 "[ . 1 . ]" 1
175 1 20 THR H 1 20 THR HB 2.500 . 2.500 2.537 2.351 2.601 0.101 7 0 "[ . 1 . ]" 1
176 1 20 THR HA 1 20 THR MG 3.000 . 3.000 2.462 2.375 2.518 . 0 0 "[ . 1 . ]" 1
177 1 20 THR HA 1 21 ALA H 2.500 . 2.500 2.399 2.268 2.504 0.004 5 0 "[ . 1 . ]" 1
178 1 20 THR MG 1 21 ALA H 4.000 2.800 4.000 2.274 2.249 2.311 0.551 5 15 "[****+* **-****** ]" 1
179 1 20 THR HA 1 28 THR HA 5.000 . 5.000 2.179 1.993 2.572 . 0 0 "[ . 1 . ]" 1
180 1 20 THR HA 1 28 THR MG 4.000 . 4.000 2.113 1.983 2.499 . 0 0 "[ . 1 . ]" 1
181 1 20 THR MG 1 28 THR MG 4.500 . 4.500 2.382 1.938 3.130 . 0 0 "[ . 1 . ]" 1
182 1 21 ALA H 1 28 THR HA 3.500 . 3.500 3.242 2.669 3.541 0.041 7 0 "[ . 1 . ]" 1
183 1 21 ALA HA 1 22 GLN H 2.500 . 2.500 2.094 2.062 2.137 . 0 0 "[ . 1 . ]" 1
184 1 21 ALA MB 1 22 GLN H 4.000 . 4.000 2.953 2.615 3.363 . 0 0 "[ . 1 . ]" 1
185 1 21 ALA HA 1 23 GLN H 3.500 . 3.500 3.492 3.073 3.629 0.129 11 0 "[ . 1 . ]" 1
186 1 21 ALA MB 1 23 GLN H 4.000 . 4.000 3.308 3.049 3.442 . 0 0 "[ . 1 . ]" 1
187 1 21 ALA HA 1 26 ASP HB3 5.000 . 5.000 2.754 2.152 3.072 . 0 0 "[ . 1 . ]" 1
188 1 21 ALA HA 1 26 ASP HB2 5.000 . 5.000 2.441 2.095 3.565 . 0 0 "[ . 1 . ]" 1
189 1 21 ALA MB 1 26 ASP HA 5.500 . 5.500 4.105 3.917 4.431 . 0 0 "[ . 1 . ]" 1
190 1 21 ALA MB 1 26 ASP HB3 4.000 . 4.000 3.035 2.218 3.346 . 0 0 "[ . 1 . ]" 1
191 1 21 ALA MB 1 26 ASP HB2 4.000 . 4.000 2.402 1.948 3.333 . 0 0 "[ . 1 . ]" 1
192 1 21 ALA MB 1 26 ASP H 5.500 . 5.500 3.530 3.195 3.953 . 0 0 "[ . 1 . ]" 1
193 1 21 ALA HA 1 26 ASP HA 5.000 . 5.000 4.917 4.497 5.069 0.069 1 0 "[ . 1 . ]" 1
194 1 21 ALA H 1 28 THR MG 5.000 . 5.000 3.328 3.161 3.505 . 0 0 "[ . 1 . ]" 1
195 1 22 GLN H 1 22 GLN HB2 3.500 . 3.500 2.677 2.410 2.995 . 0 0 "[ . 1 . ]" 1
196 1 22 GLN H 1 22 GLN QG 5.000 . 5.000 3.117 2.375 4.157 . 0 0 "[ . 1 . ]" 1
197 1 22 GLN H 1 23 GLN H 2.500 . 2.500 1.784 1.738 2.014 0.062 11 0 "[ . 1 . ]" 1
198 1 22 GLN H 1 26 ASP HB3 5.000 . 5.000 3.999 3.208 4.525 . 0 0 "[ . 1 . ]" 1
199 1 22 GLN H 1 26 ASP HB2 5.000 . 5.000 3.027 2.209 3.716 . 0 0 "[ . 1 . ]" 1
200 1 23 GLN HA 1 24 VAL H 2.500 . 2.500 2.505 2.316 2.551 0.051 8 0 "[ . 1 . ]" 1
201 1 23 GLN H 1 26 ASP HB3 5.000 . 5.000 4.683 3.751 5.048 0.048 17 0 "[ . 1 . ]" 1
202 1 23 GLN H 1 26 ASP HB2 5.000 . 5.000 3.275 2.498 3.605 . 0 0 "[ . 1 . ]" 1
203 1 24 VAL H 1 24 VAL HB 3.500 . 3.500 2.614 2.507 3.056 . 0 0 "[ . 1 . ]" 1
204 1 24 VAL HA 1 24 VAL MG1 3.000 . 3.000 2.479 2.330 3.018 0.018 3 0 "[ . 1 . ]" 1
205 1 24 VAL HA 1 24 VAL MG2 3.000 . 3.000 2.417 2.250 2.581 . 0 0 "[ . 1 . ]" 1
206 1 25 GLY H 1 26 ASP H 5.000 . 5.000 2.760 1.783 4.207 0.017 2 0 "[ . 1 . ]" 1
207 1 25 GLY HA3 1 26 ASP H 2.500 . 2.500 2.589 2.525 2.774 0.274 16 0 "[ . 1 . ]" 1
208 1 25 GLY HA2 1 26 ASP H 3.500 . 3.500 3.396 1.944 3.525 0.025 11 0 "[ . 1 . ]" 1
209 1 26 ASP H 1 26 ASP HB3 3.500 . 3.500 3.550 3.059 3.739 0.239 16 0 "[ . 1 . ]" 1
210 1 26 ASP H 1 26 ASP HB2 2.500 . 2.500 2.436 2.154 2.638 0.138 16 0 "[ . 1 . ]" 1
211 1 26 ASP HA 1 26 ASP HB3 2.500 . 2.500 2.467 2.370 2.762 0.262 14 0 "[ . 1 . ]" 1
212 1 26 ASP HA 1 27 LEU H 2.500 . 2.500 2.330 2.101 2.500 0.000 16 0 "[ . 1 . ]" 1
213 1 26 ASP HB3 1 27 LEU H 3.500 . 3.500 2.356 2.080 2.603 . 0 0 "[ . 1 . ]" 1
214 1 26 ASP HB2 1 27 LEU H 3.500 . 3.500 3.506 3.257 3.646 0.146 14 0 "[ . 1 . ]" 1
215 1 26 ASP HA 1 57 LEU HB3 5.000 . 5.000 3.721 3.307 4.312 . 0 0 "[ . 1 . ]" 1
216 1 26 ASP HA 1 57 LEU HB2 3.500 . 3.500 2.236 1.963 3.010 . 0 0 "[ . 1 . ]" 1
217 1 26 ASP H 1 57 LEU HB3 5.000 . 5.000 5.068 5.029 5.133 0.133 16 0 "[ . 1 . ]" 1
218 1 26 ASP HA 1 57 LEU H 3.500 . 3.500 1.803 1.708 2.022 0.092 4 0 "[ . 1 . ]" 1
219 1 26 ASP HB3 1 57 LEU H 5.000 . 5.000 4.029 3.545 4.748 . 0 0 "[ . 1 . ]" 1
220 1 26 ASP HB2 1 57 LEU H 5.000 . 5.000 4.708 4.519 4.861 . 0 0 "[ . 1 . ]" 1
221 1 27 LEU H 1 27 LEU HB2 3.500 . 3.500 2.487 2.098 2.661 . 0 0 "[ . 1 . ]" 1
222 1 27 LEU H 1 27 LEU HG 3.500 . 3.500 3.496 3.137 4.104 0.604 5 2 "[ + - 1 . ]" 1
223 1 27 LEU HA 1 27 LEU HB3 2.500 . 2.500 2.602 2.535 2.739 0.239 7 0 "[ . 1 . ]" 1
224 1 27 LEU HA 1 27 LEU QD 3.000 . 3.000 2.034 1.927 2.183 . 0 0 "[ . 1 . ]" 1
225 1 27 LEU H 1 28 THR H 5.000 . 5.000 4.391 4.183 4.444 . 0 0 "[ . 1 . ]" 1
226 1 27 LEU HA 1 28 THR H 2.500 . 2.500 2.477 2.414 2.559 0.059 10 0 "[ . 1 . ]" 1
227 1 27 LEU HB3 1 28 THR H 3.500 . 3.500 2.063 1.966 2.247 . 0 0 "[ . 1 . ]" 1
228 1 27 LEU HB2 1 28 THR H 3.500 . 3.500 3.490 3.296 3.647 0.147 5 0 "[ . 1 . ]" 1
229 1 27 LEU HG 1 28 THR H 5.000 . 5.000 4.103 1.858 4.507 . 0 0 "[ . 1 . ]" 1
230 1 27 LEU QD 1 28 THR H 4.000 . 4.000 2.795 2.472 3.022 . 0 0 "[ . 1 . ]" 1
231 1 27 LEU H 1 29 PHE QE 5.000 . 5.000 3.736 2.723 4.468 . 0 0 "[ . 1 . ]" 1
232 1 27 LEU QD 1 48 ALA H 5.500 . 5.500 4.116 3.856 4.185 . 0 0 "[ . 1 . ]" 1
233 1 27 LEU MD1 1 49 LYS HA 5.500 . 5.500 3.085 2.689 4.677 . 0 0 "[ . 1 . ]" 1
234 1 27 LEU MD2 1 49 LYS HA 5.500 . 5.500 4.533 3.094 4.814 . 0 0 "[ . 1 . ]" 1
235 1 27 LEU MD1 1 54 ASN HA 5.500 . 5.500 4.556 4.212 4.652 . 0 0 "[ . 1 . ]" 1
236 1 27 LEU MD2 1 54 ASN HA 5.500 . 5.500 4.358 3.929 4.597 . 0 0 "[ . 1 . ]" 1
237 1 27 LEU QD 1 54 ASN QD 5.500 . 5.500 2.690 1.625 3.572 0.175 11 0 "[ . 1 . ]" 1
238 1 27 LEU MD1 1 54 ASN HB3 5.500 . 5.500 4.586 3.745 4.785 . 0 0 "[ . 1 . ]" 1
239 1 27 LEU MD1 1 54 ASN HB2 5.500 . 5.500 3.366 2.198 3.767 . 0 0 "[ . 1 . ]" 1
240 1 27 LEU MD2 1 54 ASN HB3 5.500 . 5.500 3.730 3.323 4.674 . 0 0 "[ . 1 . ]" 1
241 1 27 LEU MD2 1 54 ASN HB2 5.500 . 5.500 2.496 1.983 3.627 . 0 0 "[ . 1 . ]" 1
242 1 27 LEU QB 1 56 GLY HA3 5.000 . 5.000 2.825 2.062 3.162 . 0 0 "[ . 1 . ]" 1
243 1 27 LEU QB 1 56 GLY HA2 5.000 . 5.000 4.121 3.591 4.588 . 0 0 "[ . 1 . ]" 1
244 1 27 LEU H 1 56 GLY HA3 5.000 . 5.000 3.341 3.063 3.636 . 0 0 "[ . 1 . ]" 1
245 1 27 LEU H 1 56 GLY HA2 5.000 . 5.000 4.244 3.401 5.030 0.030 7 0 "[ . 1 . ]" 1
246 1 27 LEU HG 1 56 GLY QA 5.000 . 5.000 2.179 1.809 4.476 . 0 0 "[ . 1 . ]" 1
247 1 27 LEU QD 1 56 GLY H 4.000 . 4.000 2.494 2.124 2.970 . 0 0 "[ . 1 . ]" 1
248 1 27 LEU H 1 57 LEU H 3.500 . 3.500 3.062 2.495 3.534 0.034 14 0 "[ . 1 . ]" 1
249 1 28 THR H 1 28 THR HB 2.500 . 2.500 2.544 2.472 2.592 0.092 5 0 "[ . 1 . ]" 1
250 1 28 THR HA 1 28 THR MG 3.000 . 3.000 2.393 2.329 2.511 . 0 0 "[ . 1 . ]" 1
251 1 28 THR HA 1 29 PHE H 3.500 . 3.500 2.469 2.124 3.493 . 0 0 "[ . 1 . ]" 1
252 1 28 THR MG 1 29 PHE H 4.000 . 4.000 3.293 2.872 3.414 . 0 0 "[ . 1 . ]" 1
253 1 28 THR MG 1 29 PHE HA 5.500 . 5.500 3.812 3.629 4.117 . 0 0 "[ . 1 . ]" 1
254 1 29 PHE HA 1 30 LYS H 2.500 . 2.500 2.353 2.285 2.436 . 0 0 "[ . 1 . ]" 1
255 1 29 PHE QB 1 30 LYS H 2.500 . 2.500 2.262 2.242 2.283 . 0 0 "[ . 1 . ]" 1
256 1 29 PHE QD 1 30 LYS H 5.000 . 5.000 3.487 3.097 3.919 . 0 0 "[ . 1 . ]" 1
257 1 29 PHE QB 1 33 GLU QG 5.000 . 5.000 2.709 2.036 3.954 . 0 0 "[ . 1 . ]" 1
258 1 29 PHE QB 1 35 LEU MD1 5.500 . 5.500 2.639 2.039 3.221 . 0 0 "[ . 1 . ]" 1
259 1 29 PHE QB 1 35 LEU MD2 5.500 . 5.500 2.549 2.112 3.137 . 0 0 "[ . 1 . ]" 1
260 1 29 PHE QE 1 58 VAL HB 5.000 . 5.000 3.046 2.251 4.616 . 0 0 "[ . 1 . ]" 1
261 1 29 PHE QD 1 58 VAL QG 5.000 . 5.000 3.042 2.333 3.355 . 0 0 "[ . 1 . ]" 1
262 1 29 PHE QE 1 58 VAL QG 5.000 . 5.000 2.031 1.861 2.191 . 0 0 "[ . 1 . ]" 1
263 1 29 PHE QE 1 59 PRO HD3 5.000 . 5.000 4.177 3.437 4.520 . 0 0 "[ . 1 . ]" 1
264 1 29 PHE QE 1 59 PRO HD2 5.000 . 5.000 3.587 2.799 4.020 . 0 0 "[ . 1 . ]" 1
265 1 29 PHE HZ 1 59 PRO HD3 3.500 . 3.500 3.484 2.981 3.591 0.091 3 0 "[ . 1 . ]" 1
266 1 29 PHE HZ 1 59 PRO HD2 3.500 . 3.500 2.651 2.255 3.143 . 0 0 "[ . 1 . ]" 1
267 1 30 LYS H 1 30 LYS HB3 2.500 . 2.500 2.726 2.671 2.777 0.277 5 0 "[ . 1 . ]" 1
268 1 30 LYS HA 1 30 LYS HB3 2.500 . 2.500 2.372 2.183 2.504 0.004 16 0 "[ . 1 . ]" 1
269 1 30 LYS HA 1 30 LYS HB2 2.500 . 2.500 2.364 2.279 2.423 . 0 0 "[ . 1 . ]" 1
270 1 30 LYS HA 1 31 LYS H 2.500 . 2.500 2.171 1.815 2.560 0.060 12 0 "[ . 1 . ]" 1
271 1 30 LYS HB3 1 31 LYS HB3 5.000 . 5.000 5.168 5.103 5.257 0.257 2 0 "[ . 1 . ]" 1
272 1 30 LYS H 1 33 GLU HB3 5.000 . 5.000 3.763 3.203 5.012 0.012 15 0 "[ . 1 . ]" 1
273 1 31 LYS H 1 31 LYS QB 3.500 . 3.500 2.186 1.981 2.692 . 0 0 "[ . 1 . ]" 1
274 1 31 LYS HA 1 32 GLY H 3.500 . 3.500 2.273 2.097 2.376 . 0 0 "[ . 1 . ]" 1
275 1 32 GLY H 1 33 GLU H 2.500 . 2.500 2.361 2.132 2.831 0.331 4 0 "[ . 1 . ]" 1
276 1 32 GLY HA2 1 33 GLU H 5.000 . 5.000 2.655 2.508 2.772 . 0 0 "[ . 1 . ]" 1
277 1 33 GLU H 1 33 GLU HB3 3.500 2.800 3.500 3.092 2.733 3.419 0.067 12 0 "[ . 1 . ]" 1
278 1 33 GLU H 1 33 GLU QG 3.500 2.800 3.500 2.643 2.439 3.206 0.361 15 0 "[ . 1 . ]" 1
279 1 33 GLU HA 1 33 GLU HB3 2.500 . 2.500 2.553 2.428 2.698 0.198 12 0 "[ . 1 . ]" 1
280 1 33 GLU HA 1 33 GLU HB2 2.500 . 2.500 2.351 2.144 2.528 0.028 8 0 "[ . 1 . ]" 1
281 1 33 GLU HA 1 34 ILE H 2.500 . 2.500 2.486 2.161 2.627 0.127 5 0 "[ . 1 . ]" 1
282 1 33 GLU HB2 1 34 ILE H 3.500 . 3.500 2.578 1.985 3.502 0.002 12 0 "[ . 1 . ]" 1
283 1 33 GLU QG 1 34 ILE H 3.500 . 3.500 3.131 2.865 3.235 . 0 0 "[ . 1 . ]" 1
284 1 34 ILE H 1 34 ILE HB 2.500 . 2.500 2.411 2.229 2.577 0.077 13 0 "[ . 1 . ]" 1
285 1 34 ILE H 1 34 ILE HG13 3.500 . 3.500 3.551 2.611 3.784 0.284 3 0 "[ . 1 . ]" 1
286 1 34 ILE H 1 34 ILE HG12 3.500 . 3.500 2.967 2.175 3.745 0.245 4 0 "[ . 1 . ]" 1
287 1 34 ILE HA 1 34 ILE MG 3.000 . 3.000 2.412 2.300 2.531 . 0 0 "[ . 1 . ]" 1
288 1 34 ILE HA 1 34 ILE MD 4.000 2.800 4.000 2.533 2.271 3.445 0.529 11 6 "[ * * 1+ *-* ]" 1
289 1 34 ILE HA 1 35 LEU H 2.500 . 2.500 2.026 1.906 2.094 . 0 0 "[ . 1 . ]" 1
290 1 34 ILE MD 1 66 TYR QD 4.000 . 4.000 3.011 2.813 3.093 . 0 0 "[ . 1 . ]" 1
291 1 34 ILE MD 1 66 TYR QE 4.000 . 4.000 2.620 2.323 2.956 . 0 0 "[ . 1 . ]" 1
292 1 35 LEU HA 1 35 LEU MD1 4.000 . 4.000 3.227 2.166 3.640 . 0 0 "[ . 1 . ]" 1
293 1 35 LEU HA 1 35 LEU MD2 4.000 . 4.000 2.543 1.943 3.491 . 0 0 "[ . 1 . ]" 1
294 1 35 LEU HA 1 36 LEU H 2.500 . 2.500 2.436 2.342 2.521 0.021 16 0 "[ . 1 . ]" 1
295 1 35 LEU HA 1 50 ASP HA 5.000 . 5.000 2.668 2.311 3.050 . 0 0 "[ . 1 . ]" 1
296 1 35 LEU MD1 1 50 ASP HA 5.500 . 5.500 3.755 2.088 4.571 . 0 0 "[ . 1 . ]" 1
297 1 35 LEU MD2 1 50 ASP HA 5.500 . 5.500 2.782 1.957 4.594 . 0 0 "[ . 1 . ]" 1
298 1 35 LEU QD 1 50 ASP HB3 5.500 . 5.500 2.693 2.229 3.432 . 0 0 "[ . 1 . ]" 1
299 1 35 LEU QD 1 50 ASP HB2 5.500 . 5.500 2.946 2.445 3.470 . 0 0 "[ . 1 . ]" 1
300 1 35 LEU QD 1 51 ALA H 5.500 . 5.500 3.737 3.204 4.124 . 0 0 "[ . 1 . ]" 1
301 1 36 LEU H 1 36 LEU QB 3.500 . 3.500 2.380 2.268 2.468 . 0 0 "[ . 1 . ]" 1
302 1 36 LEU HA 1 36 LEU QD 4.000 . 4.000 2.060 1.942 2.181 . 0 0 "[ . 1 . ]" 1
303 1 36 LEU H 1 49 LYS H 3.500 . 3.500 2.272 2.030 2.551 . 0 0 "[ . 1 . ]" 1
304 1 36 LEU HB3 1 49 LYS H 5.000 . 5.000 3.208 2.641 4.079 . 0 0 "[ . 1 . ]" 1
305 1 36 LEU HB2 1 49 LYS H 5.000 . 5.000 3.463 2.674 4.551 . 0 0 "[ . 1 . ]" 1
306 1 36 LEU HG 1 49 LYS H 5.000 . 5.000 4.835 4.164 5.079 0.079 15 0 "[ . 1 . ]" 1
307 1 36 LEU H 1 49 LYS QB 3.500 . 3.500 3.147 3.027 3.188 . 0 0 "[ . 1 . ]" 1
308 1 36 LEU QD 1 49 LYS H 5.500 3.800 5.500 4.071 3.768 4.147 0.032 4 0 "[ . 1 . ]" 1
309 1 37 VAL H 1 37 VAL HB 2.500 . 2.500 2.565 2.415 2.658 0.158 11 0 "[ . 1 . ]" 1
310 1 37 VAL H 1 37 VAL MG2 3.000 . 3.000 2.380 2.182 2.584 . 0 0 "[ . 1 . ]" 1
311 1 37 VAL HA 1 37 VAL MG1 3.000 . 3.000 2.263 2.120 2.423 . 0 0 "[ . 1 . ]" 1
312 1 37 VAL HA 1 37 VAL MG2 3.000 . 3.000 2.327 2.055 2.509 . 0 0 "[ . 1 . ]" 1
313 1 37 VAL HA 1 38 ILE H 2.500 . 2.500 2.154 1.890 2.272 . 0 0 "[ . 1 . ]" 1
314 1 37 VAL HA 1 39 GLU H 5.000 . 5.000 4.743 4.112 5.008 0.008 7 0 "[ . 1 . ]" 1
315 1 37 VAL MG1 1 39 GLU H 4.000 . 4.000 2.911 2.019 3.381 . 0 0 "[ . 1 . ]" 1
316 1 37 VAL MG1 1 46 TRP HB3 5.500 . 5.500 2.223 1.785 2.934 0.015 8 0 "[ . 1 . ]" 1
317 1 37 VAL MG2 1 46 TRP HB3 5.500 . 5.500 4.137 3.064 4.607 . 0 0 "[ . 1 . ]" 1
318 1 37 VAL MG1 1 46 TRP HB2 5.500 . 5.500 2.995 2.237 4.394 . 0 0 "[ . 1 . ]" 1
319 1 37 VAL MG2 1 46 TRP HB2 5.500 . 5.500 4.380 3.854 4.629 . 0 0 "[ . 1 . ]" 1
320 1 37 VAL MG1 1 47 ILE H 5.500 . 5.500 3.683 3.307 4.165 . 0 0 "[ . 1 . ]" 1
321 1 37 VAL HA 1 48 ALA HA 3.500 . 3.500 2.473 2.096 2.929 . 0 0 "[ . 1 . ]" 1
322 1 37 VAL MG1 1 48 ALA HA 5.500 . 5.500 3.994 3.408 4.584 . 0 0 "[ . 1 . ]" 1
323 1 37 VAL MG2 1 48 ALA HA 5.500 . 5.500 4.045 3.671 4.278 . 0 0 "[ . 1 . ]" 1
324 1 37 VAL HA 1 48 ALA MB 4.000 . 4.000 2.848 2.525 3.083 . 0 0 "[ . 1 . ]" 1
325 1 37 VAL MG2 1 48 ALA MB 4.500 . 4.500 3.129 2.969 3.252 . 0 0 "[ . 1 . ]" 1
326 1 38 ILE H 1 38 ILE HB 3.500 . 3.500 3.137 2.896 3.640 0.140 3 0 "[ . 1 . ]" 1
327 1 38 ILE HA 1 38 ILE HB 2.500 . 2.500 2.996 2.565 3.057 0.557 7 14 "[** *-*+**1***** *]" 1
328 1 38 ILE HA 1 38 ILE MG 3.000 . 3.000 2.064 1.890 2.194 . 0 0 "[ . 1 . ]" 1
329 1 38 ILE H 1 39 GLU H 3.000 . 3.000 3.208 3.027 3.349 0.349 3 0 "[ . 1 . ]" 1
330 1 38 ILE HB 1 39 GLU H 5.000 . 5.000 4.211 3.636 4.306 . 0 0 "[ . 1 . ]" 1
331 1 38 ILE MG 1 39 GLU H 4.000 . 4.000 3.449 3.384 3.532 . 0 0 "[ . 1 . ]" 1
332 1 38 ILE H 1 47 ILE H 5.000 . 5.000 2.959 2.585 3.522 . 0 0 "[ . 1 . ]" 1
333 1 38 ILE H 1 48 ALA HA 3.500 . 3.500 2.767 2.383 3.140 . 0 0 "[ . 1 . ]" 1
334 1 38 ILE H 1 48 ALA MB 5.500 . 5.500 3.731 3.511 3.946 . 0 0 "[ . 1 . ]" 1
335 1 38 ILE MD 1 48 ALA HA 5.500 . 5.500 3.607 2.103 4.502 . 0 0 "[ . 1 . ]" 1
336 1 38 ILE MD 1 49 LYS HB3 5.500 . 5.500 4.324 3.076 4.655 . 0 0 "[ . 1 . ]" 1
337 1 38 ILE MD 1 49 LYS HB2 5.500 . 5.500 3.281 2.430 3.897 . 0 0 "[ . 1 . ]" 1
338 1 38 ILE MD 1 49 LYS QG 5.500 . 5.500 3.048 2.092 4.125 . 0 0 "[ . 1 . ]" 1
339 1 38 ILE MD 1 49 LYS QE 5.500 . 5.500 3.114 1.998 4.110 . 0 0 "[ . 1 . ]" 1
340 1 39 GLU H 1 39 GLU HB3 3.500 . 3.500 3.555 3.500 3.642 0.142 16 0 "[ . 1 . ]" 1
341 1 39 GLU H 1 39 GLU HB2 3.500 . 3.500 3.627 3.539 3.675 0.175 8 0 "[ . 1 . ]" 1
342 1 39 GLU HA 1 39 GLU HB2 2.500 . 2.500 2.435 2.357 2.511 0.011 5 0 "[ . 1 . ]" 1
343 1 39 GLU HA 1 39 GLU QG 2.500 . 2.500 2.320 2.268 2.452 . 0 0 "[ . 1 . ]" 1
344 1 39 GLU HA 1 40 LYS H 2.500 . 2.500 2.325 2.138 2.505 0.005 12 0 "[ . 1 . ]" 1
345 1 39 GLU H 1 47 ILE H 3.500 . 3.500 3.648 3.551 3.799 0.299 16 0 "[ . 1 . ]" 1
346 1 39 GLU HB3 1 47 ILE H 5.000 . 5.000 1.840 1.704 1.986 0.096 13 0 "[ . 1 . ]" 1
347 1 39 GLU HB2 1 47 ILE H 5.000 . 5.000 3.089 2.724 3.407 . 0 0 "[ . 1 . ]" 1
348 1 39 GLU HB3 1 47 ILE MG 5.500 . 5.500 4.498 3.966 4.702 . 0 0 "[ . 1 . ]" 1
349 1 39 GLU HB2 1 47 ILE MG 5.500 . 5.500 4.451 3.583 4.682 . 0 0 "[ . 1 . ]" 1
350 1 39 GLU HB3 1 47 ILE MD 5.500 . 5.500 3.099 2.096 4.597 . 0 0 "[ . 1 . ]" 1
351 1 39 GLU HB2 1 47 ILE MD 5.500 . 5.500 3.246 2.369 4.654 . 0 0 "[ . 1 . ]" 1
352 1 40 LYS H 1 40 LYS QG 3.500 . 3.500 2.669 2.534 2.808 . 0 0 "[ . 1 . ]" 1
353 1 40 LYS H 1 40 LYS HB2 3.500 . 3.500 2.569 2.462 2.692 . 0 0 "[ . 1 . ]" 1
354 1 40 LYS HA 1 40 LYS QG 2.500 . 2.500 2.261 2.245 2.298 . 0 0 "[ . 1 . ]" 1
355 1 40 LYS HA 1 41 LYS H 2.500 . 2.500 2.076 1.933 2.407 . 0 0 "[ . 1 . ]" 1
356 1 41 LYS H 1 41 LYS QB 3.500 . 3.500 2.415 2.110 2.908 . 0 0 "[ . 1 . ]" 1
357 1 41 LYS HA 1 42 PRO QD 2.500 . 2.500 2.024 1.863 2.242 . 0 0 "[ . 1 . ]" 1
358 1 41 LYS H 1 42 PRO QD 3.500 . 3.500 3.210 3.003 3.396 . 0 0 "[ . 1 . ]" 1
359 1 41 LYS HA 1 43 ASP H 3.500 . 3.500 3.562 3.467 3.614 0.114 14 0 "[ . 1 . ]" 1
360 1 41 LYS HA 1 44 GLY H 3.500 . 3.500 2.763 2.540 2.970 . 0 0 "[ . 1 . ]" 1
361 1 41 LYS H 1 46 TRP HE1 5.000 . 5.000 2.721 1.694 4.519 0.106 15 0 "[ . 1 . ]" 1
362 1 41 LYS H 1 46 TRP HD1 3.500 . 3.500 3.053 1.969 3.545 0.045 3 0 "[ . 1 . ]" 1
363 1 41 LYS HD3 1 46 TRP HE1 5.000 . 5.000 2.750 1.755 3.462 0.045 5 0 "[ . 1 . ]" 1
364 1 41 LYS HD2 1 46 TRP HE1 5.000 . 5.000 2.711 1.795 3.681 0.005 1 0 "[ . 1 . ]" 1
365 1 41 LYS HG3 1 46 TRP HE1 5.000 . 5.000 2.719 1.776 4.487 0.024 11 0 "[ . 1 . ]" 1
366 1 41 LYS HG2 1 46 TRP HE1 5.000 . 5.000 2.976 1.782 5.021 0.021 12 0 "[ . 1 . ]" 1
367 1 41 LYS HA 1 46 TRP HE1 5.000 . 5.000 3.534 3.060 4.282 . 0 0 "[ . 1 . ]" 1
368 1 41 LYS H 1 46 TRP HA 3.500 . 3.500 3.622 3.363 3.983 0.483 15 0 "[ . 1 . ]" 1
369 1 41 LYS HD3 1 46 TRP HD1 5.000 . 5.000 4.443 3.502 5.168 0.168 6 0 "[ . 1 . ]" 1
370 1 41 LYS HD2 1 46 TRP HD1 5.000 . 5.000 4.482 3.874 5.226 0.226 5 0 "[ . 1 . ]" 1
371 1 41 LYS HD3 1 46 TRP HZ2 5.000 . 5.000 4.049 2.275 5.096 0.096 12 0 "[ . 1 . ]" 1
372 1 41 LYS HD2 1 46 TRP HZ2 5.000 . 5.000 4.004 2.878 5.075 0.075 11 0 "[ . 1 . ]" 1
373 1 41 LYS HG3 1 60 ARG H 5.000 . 5.000 4.020 2.970 5.088 0.088 10 0 "[ . 1 . ]" 1
374 1 41 LYS HG2 1 60 ARG H 5.000 . 5.000 4.599 3.833 5.105 0.105 5 0 "[ . 1 . ]" 1
375 1 41 LYS HD3 1 60 ARG H 5.000 . 5.000 3.608 2.124 4.923 . 0 0 "[ . 1 . ]" 1
376 1 41 LYS HD2 1 60 ARG H 5.000 . 5.000 3.585 2.028 4.836 . 0 0 "[ . 1 . ]" 1
377 1 41 LYS HD3 1 61 THR H 5.000 . 5.000 4.063 2.579 5.300 0.300 5 0 "[ . 1 . ]" 1
378 1 41 LYS HD2 1 61 THR H 5.000 . 5.000 3.997 2.787 5.072 0.072 5 0 "[ . 1 . ]" 1
379 1 41 LYS QG 1 61 THR H 5.000 . 5.000 4.573 4.375 4.754 . 0 0 "[ . 1 . ]" 1
380 1 42 PRO QD 1 43 ASP H 3.500 . 3.500 2.555 1.763 3.217 0.037 2 0 "[ . 1 . ]" 1
381 1 42 PRO QB 1 43 ASP H 3.500 . 3.500 2.321 2.032 2.816 . 0 0 "[ . 1 . ]" 1
382 1 42 PRO QB 1 44 GLY H 5.000 . 5.000 4.367 4.246 4.470 . 0 0 "[ . 1 . ]" 1
383 1 42 PRO QB 1 45 TRP H 5.000 . 5.000 4.565 4.491 4.624 . 0 0 "[ . 1 . ]" 1
384 1 43 ASP H 1 43 ASP HB3 2.500 . 2.500 2.682 2.659 2.706 0.206 14 0 "[ . 1 . ]" 1
385 1 43 ASP HA 1 43 ASP HB3 2.500 . 2.500 2.502 2.452 2.534 0.034 14 0 "[ . 1 . ]" 1
386 1 43 ASP HA 1 43 ASP HB2 2.500 . 2.500 2.396 2.377 2.418 . 0 0 "[ . 1 . ]" 1
387 1 43 ASP H 1 44 GLY H 3.500 . 3.500 2.359 2.085 2.565 . 0 0 "[ . 1 . ]" 1
388 1 43 ASP HB3 1 44 GLY H 5.000 . 5.000 4.325 4.170 4.439 . 0 0 "[ . 1 . ]" 1
389 1 43 ASP HB2 1 44 GLY H 5.000 . 5.000 4.589 4.549 4.622 . 0 0 "[ . 1 . ]" 1
390 1 43 ASP H 1 45 TRP H 5.000 . 5.000 2.750 2.405 3.132 . 0 0 "[ . 1 . ]" 1
391 1 44 GLY H 1 45 TRP H 3.500 . 3.500 2.157 1.904 2.537 . 0 0 "[ . 1 . ]" 1
392 1 44 GLY H 1 46 TRP HE1 5.000 . 5.000 5.083 5.016 5.179 0.179 13 0 "[ . 1 . ]" 1
393 1 44 GLY HA3 1 60 ARG H 5.000 . 5.000 5.022 4.072 5.174 0.174 14 0 "[ . 1 . ]" 1
394 1 44 GLY HA2 1 60 ARG H 5.000 . 5.000 4.026 2.921 4.463 . 0 0 "[ . 1 . ]" 1
395 1 45 TRP H 1 45 TRP QB . . 3.000 2.410 2.349 2.540 . 0 0 "[ . 1 . ]" 1
396 1 45 TRP H 1 45 TRP HE3 5.000 . 5.000 2.783 2.232 3.160 . 0 0 "[ . 1 . ]" 1
397 1 45 TRP H 1 45 TRP HZ3 5.000 . 5.000 4.889 4.331 5.065 0.065 14 0 "[ . 1 . ]" 1
398 1 45 TRP HA 1 45 TRP QB 2.500 . 2.500 2.402 2.318 2.463 . 0 0 "[ . 1 . ]" 1
399 1 45 TRP HA 1 46 TRP H 2.500 . 2.500 2.039 1.943 2.143 . 0 0 "[ . 1 . ]" 1
400 1 45 TRP QB 1 57 LEU QD 5.500 3.800 5.500 2.682 2.476 2.752 1.324 4 17 [***+****-********] 1
401 1 45 TRP HD1 1 58 VAL H 5.000 . 5.000 3.580 2.778 4.673 . 0 0 "[ . 1 . ]" 1
402 1 45 TRP HA 1 59 PRO HA 3.500 . 3.500 2.625 1.942 3.515 0.015 12 0 "[ . 1 . ]" 1
403 1 45 TRP HA 1 60 ARG H 5.000 . 5.000 4.555 3.745 5.211 0.211 12 0 "[ . 1 . ]" 1
404 1 46 TRP HA 1 47 ILE H 2.500 . 2.500 2.576 2.483 2.673 0.173 16 0 "[ . 1 . ]" 1
405 1 46 TRP H 1 46 TRP HB3 3.500 . 3.500 3.634 3.369 3.704 0.204 3 0 "[ . 1 . ]" 1
406 1 46 TRP H 1 46 TRP HB2 3.500 . 3.500 2.579 2.369 3.532 0.032 12 0 "[ . 1 . ]" 1
407 1 46 TRP HB3 1 47 ILE H 5.000 . 5.000 2.853 2.578 3.313 . 0 0 "[ . 1 . ]" 1
408 1 46 TRP HB2 1 47 ILE H 5.000 . 5.000 3.694 2.361 4.220 . 0 0 "[ . 1 . ]" 1
409 1 46 TRP HE3 1 47 ILE H 5.000 . 5.000 4.579 3.928 5.086 0.086 15 0 "[ . 1 . ]" 1
410 1 46 TRP H 1 57 LEU QD 5.500 . 5.500 4.114 3.878 4.241 . 0 0 "[ . 1 . ]" 1
411 1 46 TRP H 1 57 LEU HA 5.000 . 5.000 4.193 3.319 4.611 . 0 0 "[ . 1 . ]" 1
412 1 46 TRP H 1 58 VAL H 3.500 . 3.500 3.308 2.797 3.592 0.092 16 0 "[ . 1 . ]" 1
413 1 46 TRP H 1 58 VAL MG2 5.500 . 5.500 3.612 3.321 4.722 . 0 0 "[ . 1 . ]" 1
414 1 46 TRP HB3 1 58 VAL MG2 5.500 . 5.500 3.810 2.963 4.732 . 0 0 "[ . 1 . ]" 1
415 1 46 TRP HB2 1 58 VAL MG2 5.500 . 5.500 2.739 1.920 3.937 . 0 0 "[ . 1 . ]" 1
416 1 46 TRP HB3 1 58 VAL H 5.000 . 5.000 4.944 4.349 5.337 0.337 12 0 "[ . 1 . ]" 1
417 1 46 TRP HB2 1 58 VAL H 5.000 . 5.000 3.785 3.173 4.523 . 0 0 "[ . 1 . ]" 1
418 1 46 TRP H 1 59 PRO HA 5.000 . 5.000 3.173 2.694 3.884 . 0 0 "[ . 1 . ]" 1
419 1 46 TRP HE1 1 60 ARG H 5.000 . 5.000 3.209 1.696 4.640 0.104 12 0 "[ . 1 . ]" 1
420 1 46 TRP H 1 60 ARG H 5.000 . 5.000 4.969 4.491 5.199 0.199 13 0 "[ . 1 . ]" 1
421 1 47 ILE H 1 47 ILE HB 3.500 . 3.500 2.643 2.329 3.006 . 0 0 "[ . 1 . ]" 1
422 1 47 ILE MG 1 48 ALA H 4.000 . 4.000 2.981 1.930 3.377 . 0 0 "[ . 1 . ]" 1
423 1 47 ILE MG 1 48 ALA HA 5.500 . 5.500 4.050 3.524 4.601 . 0 0 "[ . 1 . ]" 1
424 1 47 ILE HA 1 48 ALA H 2.500 . 2.500 2.238 2.115 2.567 0.067 6 0 "[ . 1 . ]" 1
425 1 47 ILE MG 1 55 GLU HG3 5.500 . 5.500 2.368 1.958 4.056 . 0 0 "[ . 1 . ]" 1
426 1 47 ILE MG 1 55 GLU HG2 5.500 . 5.500 3.185 2.495 3.848 . 0 0 "[ . 1 . ]" 1
427 1 47 ILE MG 1 56 GLY H 5.500 . 5.500 3.320 2.567 3.920 . 0 0 "[ . 1 . ]" 1
428 1 47 ILE HA 1 56 GLY H 5.000 . 5.000 4.268 3.593 4.557 . 0 0 "[ . 1 . ]" 1
429 1 47 ILE HG13 1 57 LEU QD 5.500 . 5.500 2.937 2.033 4.102 . 0 0 "[ . 1 . ]" 1
430 1 47 ILE HG12 1 57 LEU QD 5.500 . 5.500 3.152 1.926 4.087 . 0 0 "[ . 1 . ]" 1
431 1 47 ILE HA 1 57 LEU HA 3.500 . 3.500 2.580 2.180 2.909 . 0 0 "[ . 1 . ]" 1
432 1 47 ILE MD 1 57 LEU HA 5.500 . 5.500 3.531 2.639 4.625 . 0 0 "[ . 1 . ]" 1
433 1 47 ILE HA 1 58 VAL H 5.000 . 5.000 3.123 2.745 3.665 . 0 0 "[ . 1 . ]" 1
434 1 48 ALA HA 1 49 LYS H 2.500 . 2.500 2.474 2.403 2.526 0.026 16 0 "[ . 1 . ]" 1
435 1 48 ALA MB 1 49 LYS H 4.000 . 4.000 2.131 1.984 2.321 . 0 0 "[ . 1 . ]" 1
436 1 48 ALA H 1 55 GLU HA 5.000 . 5.000 4.725 4.122 5.024 0.024 14 0 "[ . 1 . ]" 1
437 1 48 ALA H 1 56 GLY H 3.500 . 3.500 2.755 2.059 3.125 . 0 0 "[ . 1 . ]" 1
438 1 48 ALA MB 1 56 GLY H 4.000 . 4.000 3.391 3.074 3.507 . 0 0 "[ . 1 . ]" 1
439 1 48 ALA H 1 57 LEU HA 5.000 . 5.000 3.637 3.193 4.034 . 0 0 "[ . 1 . ]" 1
440 1 49 LYS H 1 49 LYS HB3 3.500 . 3.500 3.362 2.777 3.679 0.179 9 0 "[ . 1 . ]" 1
441 1 49 LYS H 1 49 LYS HB2 3.500 . 3.500 2.631 2.285 3.044 . 0 0 "[ . 1 . ]" 1
442 1 49 LYS HA 1 50 ASP H 2.500 . 2.500 2.376 2.255 2.458 . 0 0 "[ . 1 . ]" 1
443 1 49 LYS HA 1 56 GLY H 5.000 . 5.000 3.491 3.192 3.843 . 0 0 "[ . 1 . ]" 1
444 1 50 ASP HA 1 50 ASP HB3 2.500 . 2.500 2.492 2.326 2.556 0.056 17 0 "[ . 1 . ]" 1
445 1 50 ASP HA 1 50 ASP HB2 2.500 . 2.500 2.424 2.353 2.554 0.054 4 0 "[ . 1 . ]" 1
446 1 50 ASP H 1 50 ASP HB3 3.000 . 3.000 2.967 2.785 3.105 0.105 4 0 "[ . 1 . ]" 1
447 1 50 ASP HA 1 51 ALA H 3.000 . 3.000 2.804 2.720 3.007 0.007 12 0 "[ . 1 . ]" 1
448 1 50 ASP HB2 1 51 ALA H 2.500 . 2.500 1.973 1.874 2.078 . 0 0 "[ . 1 . ]" 1
449 1 50 ASP HB3 1 51 ALA H 3.500 . 3.500 3.478 3.393 3.522 0.022 2 0 "[ . 1 . ]" 1
450 1 50 ASP HB3 1 52 LYS H 5.500 . 5.500 4.438 4.301 4.621 . 0 0 "[ . 1 . ]" 1
451 1 50 ASP HB2 1 52 LYS H 5.000 . 5.000 3.727 3.321 3.943 . 0 0 "[ . 1 . ]" 1
452 1 50 ASP H 1 53 GLY H 5.000 . 5.000 3.462 3.121 4.108 . 0 0 "[ . 1 . ]" 1
453 1 51 ALA H 1 51 ALA MB 3.500 . 3.500 2.295 2.231 2.377 . 0 0 "[ . 1 . ]" 1
454 1 51 ALA H 1 52 LYS H 3.500 . 3.500 2.858 2.639 2.935 . 0 0 "[ . 1 . ]" 1
455 1 51 ALA HA 1 53 GLY H 5.000 . 5.000 4.176 3.952 5.037 0.037 10 0 "[ . 1 . ]" 1
456 1 51 ALA H 1 53 GLY H 5.000 . 5.000 4.459 4.130 4.719 . 0 0 "[ . 1 . ]" 1
457 1 52 LYS H 1 52 LYS HB3 3.500 . 3.500 3.064 2.720 3.695 0.195 15 0 "[ . 1 . ]" 1
458 1 52 LYS H 1 52 LYS HB2 3.500 . 3.500 2.959 2.454 3.641 0.141 12 0 "[ . 1 . ]" 1
459 1 52 LYS QG 1 53 GLY H 5.000 . 5.000 3.698 2.313 4.289 . 0 0 "[ . 1 . ]" 1
460 1 52 LYS H 1 53 GLY H 3.500 . 3.500 1.793 1.736 2.334 0.064 8 0 "[ . 1 . ]" 1
461 1 52 LYS H 1 53 GLY QA 5.000 . 5.000 3.757 3.642 3.881 . 0 0 "[ . 1 . ]" 1
462 1 52 LYS H 1 54 ASN H 5.000 . 5.000 4.003 3.404 4.787 . 0 0 "[ . 1 . ]" 1
463 1 52 LYS HB3 1 54 ASN HD21 5.000 . 5.000 3.395 2.532 5.079 0.079 12 0 "[ . 1 . ]" 1
464 1 52 LYS HB2 1 54 ASN HD21 5.000 . 5.000 3.933 2.646 5.079 0.079 5 0 "[ . 1 . ]" 1
465 1 52 LYS HB3 1 54 ASN HD22 5.000 . 5.000 2.861 2.215 4.981 . 0 0 "[ . 1 . ]" 1
466 1 52 LYS HB2 1 54 ASN HD22 5.000 . 5.000 3.171 2.178 4.796 . 0 0 "[ . 1 . ]" 1
467 1 52 LYS QB 1 54 ASN H 5.000 . 5.000 2.764 2.522 3.767 . 0 0 "[ . 1 . ]" 1
468 1 52 LYS QG 1 54 ASN H 5.000 . 5.000 3.729 2.196 4.524 . 0 0 "[ . 1 . ]" 1
469 1 53 GLY H 1 54 ASN H 2.500 . 2.500 2.478 1.961 2.583 0.083 5 0 "[ . 1 . ]" 1
470 1 54 ASN HA 1 54 ASN HB3 2.500 . 2.500 2.359 2.173 2.433 . 0 0 "[ . 1 . ]" 1
471 1 54 ASN HA 1 54 ASN HB2 2.500 . 2.500 2.503 2.440 2.583 0.083 4 0 "[ . 1 . ]" 1
472 1 54 ASN H 1 54 ASN HB3 2.500 . 2.500 2.594 2.504 2.721 0.221 4 0 "[ . 1 . ]" 1
473 1 54 ASN HA 1 55 GLU H 2.500 . 2.500 2.252 2.158 2.405 . 0 0 "[ . 1 . ]" 1
474 1 54 ASN HB3 1 55 GLU H 3.500 . 3.500 3.547 3.432 3.612 0.112 12 0 "[ . 1 . ]" 1
475 1 54 ASN HB2 1 55 GLU H 5.000 . 5.000 2.367 2.105 2.697 . 0 0 "[ . 1 . ]" 1
476 1 54 ASN QB 1 55 GLU HA 5.000 . 5.000 4.197 4.042 4.404 . 0 0 "[ . 1 . ]" 1
477 1 55 GLU H 1 55 GLU QG 3.500 2.800 3.500 3.185 2.791 3.302 0.009 6 0 "[ . 1 . ]" 1
478 1 55 GLU HA 1 56 GLY H 2.500 . 2.500 2.328 2.177 2.486 . 0 0 "[ . 1 . ]" 1
479 1 55 GLU QG 1 56 GLY H 2.500 . 2.500 2.307 2.270 2.414 . 0 0 "[ . 1 . ]" 1
480 1 56 GLY HA3 1 57 LEU H 3.000 . 3.000 2.273 2.086 2.503 . 0 0 "[ . 1 . ]" 1
481 1 56 GLY HA2 1 57 LEU H 3.000 . 3.000 2.483 2.334 2.679 . 0 0 "[ . 1 . ]" 1
482 1 57 LEU H 1 57 LEU HB2 2.500 . 2.500 2.378 2.104 2.519 0.019 13 0 "[ . 1 . ]" 1
483 1 57 LEU H 1 57 LEU HG 3.500 . 3.500 3.348 2.325 3.654 0.154 14 0 "[ . 1 . ]" 1
484 1 57 LEU HA 1 57 LEU HB3 2.500 . 2.500 2.609 2.542 2.690 0.190 16 0 "[ . 1 . ]" 1
485 1 57 LEU HA 1 57 LEU QD 3.000 . 3.000 2.006 1.920 2.271 . 0 0 "[ . 1 . ]" 1
486 1 57 LEU HA 1 58 VAL H 2.500 . 2.500 2.264 2.162 2.383 . 0 0 "[ . 1 . ]" 1
487 1 57 LEU QD 1 58 VAL H 5.500 . 5.500 3.700 3.498 4.002 . 0 0 "[ . 1 . ]" 1
488 1 57 LEU QB 1 58 VAL H 5.000 . 5.000 3.783 3.579 3.874 . 0 0 "[ . 1 . ]" 1
489 1 58 VAL H 1 58 VAL MG1 3.500 . 3.500 2.463 2.247 3.228 . 0 0 "[ . 1 . ]" 1
490 1 58 VAL H 1 58 VAL MG2 3.000 . 3.000 2.157 1.912 2.563 . 0 0 "[ . 1 . ]" 1
491 1 58 VAL HA 1 58 VAL MG1 3.000 . 3.000 2.471 2.164 2.575 . 0 0 "[ . 1 . ]" 1
492 1 58 VAL HA 1 58 VAL HB 2.500 . 2.500 2.432 2.345 2.776 0.276 8 0 "[ . 1 . ]" 1
493 1 58 VAL MG2 1 59 PRO QD 5.500 . 5.500 3.250 2.949 3.566 . 0 0 "[ . 1 . ]" 1
494 1 58 VAL HA 1 59 PRO HD3 2.500 . 2.500 2.141 1.974 2.339 . 0 0 "[ . 1 . ]" 1
495 1 58 VAL HA 1 59 PRO HD2 2.500 . 2.500 2.570 2.462 2.702 0.202 12 0 "[ . 1 . ]" 1
496 1 58 VAL HB 1 59 PRO HD3 5.000 . 5.000 3.458 3.162 4.762 . 0 0 "[ . 1 . ]" 1
497 1 58 VAL HB 1 59 PRO HD2 5.000 . 5.000 2.358 2.083 4.348 . 0 0 "[ . 1 . ]" 1
498 1 58 VAL HB 1 63 LEU MD1 5.500 . 5.500 3.661 2.311 4.593 . 0 0 "[ . 1 . ]" 1
499 1 58 VAL HB 1 63 LEU MD2 5.500 . 5.500 4.081 2.632 4.638 . 0 0 "[ . 1 . ]" 1
500 1 58 VAL MG2 1 63 LEU MD1 5.500 . 5.500 2.821 1.949 3.829 . 0 0 "[ . 1 . ]" 1
501 1 58 VAL MG2 1 63 LEU MD2 5.500 . 5.500 2.860 2.228 3.843 . 0 0 "[ . 1 . ]" 1
502 1 59 PRO HA 1 60 ARG H 2.500 . 2.500 2.460 2.137 2.554 0.054 2 0 "[ . 1 . ]" 1
503 1 59 PRO QB 1 61 THR H 5.000 . 5.000 2.800 2.359 3.291 . 0 0 "[ . 1 . ]" 1
504 1 59 PRO HA 1 61 THR H 5.000 . 5.000 4.202 3.602 4.591 . 0 0 "[ . 1 . ]" 1
505 1 59 PRO HG3 1 62 TYR HB2 5.000 . 5.000 4.149 3.570 4.974 . 0 0 "[ . 1 . ]" 1
506 1 59 PRO HG2 1 62 TYR HB2 5.000 . 5.000 3.240 2.575 3.698 . 0 0 "[ . 1 . ]" 1
507 1 59 PRO QD 1 62 TYR H 5.000 . 5.000 4.353 3.899 4.555 . 0 0 "[ . 1 . ]" 1
508 1 60 ARG H 1 61 THR H 3.500 . 3.500 2.025 1.777 2.372 0.023 7 0 "[ . 1 . ]" 1
509 1 61 THR HA 1 61 THR HB 2.500 . 2.500 2.519 2.500 2.538 0.038 14 0 "[ . 1 . ]" 1
510 1 61 THR HA 1 61 THR MG 3.000 . 3.000 2.436 2.368 2.496 . 0 0 "[ . 1 . ]" 1
511 1 61 THR H 1 61 THR MG 3.500 . 3.500 1.834 1.800 1.898 . 0 0 "[ . 1 . ]" 1
512 1 61 THR H 1 62 TYR H 3.500 . 3.500 3.411 3.193 3.534 0.034 5 0 "[ . 1 . ]" 1
513 1 62 TYR HA 1 62 TYR HB3 2.500 . 2.500 2.454 2.433 2.484 . 0 0 "[ . 1 . ]" 1
514 1 62 TYR H 1 62 TYR HB2 2.500 . 2.500 2.552 2.533 2.564 0.064 5 0 "[ . 1 . ]" 1
515 1 63 LEU HA 1 64 GLU H 2.500 . 2.500 2.193 2.007 2.270 . 0 0 "[ . 1 . ]" 1
516 1 63 LEU QD 1 64 GLU H 5.500 . 5.500 3.508 2.830 3.905 . 0 0 "[ . 1 . ]" 1
517 1 64 GLU HA 1 64 GLU HB3 2.500 . 2.500 2.513 2.462 2.564 0.064 12 0 "[ . 1 . ]" 1
518 1 64 GLU H 1 64 GLU HB2 2.500 . 2.500 2.551 2.495 2.581 0.081 9 0 "[ . 1 . ]" 1
519 1 64 GLU HA 1 64 GLU QG 3.500 . 3.500 2.652 2.213 3.126 . 0 0 "[ . 1 . ]" 1
520 1 64 GLU H 1 64 GLU QG 3.500 . 3.500 2.830 2.359 3.248 . 0 0 "[ . 1 . ]" 1
521 1 64 GLU HA 1 65 PRO HD3 2.500 . 2.500 2.499 2.445 2.528 0.028 11 0 "[ . 1 . ]" 1
522 1 64 GLU HA 1 65 PRO HD2 2.500 . 2.500 2.325 2.158 2.505 0.005 16 0 "[ . 1 . ]" 1
523 1 65 PRO HA 1 66 TYR H 2.500 . 2.500 2.393 2.263 2.518 0.018 15 0 "[ . 1 . ]" 1
524 1 66 TYR H 1 66 TYR HB3 3.000 . 3.000 2.785 2.600 2.989 . 0 0 "[ . 1 . ]" 1
525 1 66 TYR H 1 66 TYR HB2 3.000 . 3.000 2.941 2.865 3.019 0.019 4 0 "[ . 1 . ]" 1
526 1 66 TYR HA 1 66 TYR HB2 2.400 . 2.400 2.500 2.431 2.535 0.135 10 0 "[ . 1 . ]" 1
527 1 66 TYR HA 1 67 SER H 3.000 . 3.000 2.587 2.352 3.277 0.277 4 0 "[ . 1 . ]" 1
528 1 67 SER HA 1 68 GLU H 3.000 . 3.000 2.688 2.260 3.289 0.289 4 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 30
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 179.077
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0484
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0207
_Distance_constraint_stats_list.Viol_average_violations_only 0.0810
_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 11 GLU 0.015 0.012 13 0 "[ . 1 . ]"
1 13 TYR 0.550 0.078 10 0 "[ . 1 . ]"
1 14 ILE 0.042 0.026 4 0 "[ . 1 . ]"
1 15 ALA 2.943 0.209 9 0 "[ . 1 . ]"
1 16 VAL 0.659 0.091 7 0 "[ . 1 . ]"
1 33 GLU 2.943 0.209 9 0 "[ . 1 . ]"
1 35 LEU 0.550 0.078 10 0 "[ . 1 . ]"
1 36 LEU 0.529 0.126 13 0 "[ . 1 . ]"
1 37 VAL 0.015 0.012 13 0 "[ . 1 . ]"
1 38 ILE 2.962 0.280 4 0 "[ . 1 . ]"
1 46 TRP 1.052 0.121 15 0 "[ . 1 . ]"
1 47 ILE 2.962 0.280 4 0 "[ . 1 . ]"
1 48 ALA 0.228 0.063 13 0 "[ . 1 . ]"
1 49 LYS 0.529 0.126 13 0 "[ . 1 . ]"
1 50 ASP 1.554 0.172 8 0 "[ . 1 . ]"
1 54 ASN 1.554 0.172 8 0 "[ . 1 . ]"
1 56 GLY 0.228 0.063 13 0 "[ . 1 . ]"
1 58 VAL 1.052 0.121 15 0 "[ . 1 . ]"
1 62 TYR 0.659 0.091 7 0 "[ . 1 . ]"
1 64 GLU 0.042 0.026 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 46 TRP H 1 58 VAL O 2.200 . 2.200 1.894 1.806 2.071 . 0 0 "[ . 1 . ]" 2
2 1 46 TRP N 1 58 VAL O 3.200 . 3.200 2.809 2.678 3.019 . 0 0 "[ . 1 . ]" 2
3 1 46 TRP O 1 58 VAL H 2.200 . 2.200 2.251 2.029 2.321 0.121 15 0 "[ . 1 . ]" 2
4 1 46 TRP O 1 58 VAL N 3.200 . 3.200 3.030 2.865 3.155 . 0 0 "[ . 1 . ]" 2
5 1 48 ALA H 1 56 GLY O 2.200 . 2.200 2.151 1.895 2.263 0.063 13 0 "[ . 1 . ]" 2
6 1 48 ALA N 1 56 GLY O 3.200 . 3.200 2.933 2.701 3.070 . 0 0 "[ . 1 . ]" 2
7 1 48 ALA O 1 56 GLY H 2.200 . 2.200 1.901 1.833 1.975 . 0 0 "[ . 1 . ]" 2
8 1 48 ALA O 1 56 GLY N 3.200 . 3.200 2.769 2.658 2.860 . 0 0 "[ . 1 . ]" 2
9 1 50 ASP H 1 54 ASN O 2.200 . 2.200 2.285 2.223 2.372 0.172 8 0 "[ . 1 . ]" 2
10 1 50 ASP N 1 54 ASN O 3.200 . 3.200 3.151 3.036 3.253 0.053 8 0 "[ . 1 . ]" 2
11 1 38 ILE O 1 47 ILE H 2.200 . 2.200 2.374 2.312 2.480 0.280 4 0 "[ . 1 . ]" 2
12 1 38 ILE O 1 47 ILE N 3.200 . 3.200 3.118 3.053 3.205 0.005 6 0 "[ . 1 . ]" 2
13 1 36 LEU O 1 49 LYS H 2.200 . 2.200 2.195 1.958 2.326 0.126 13 0 "[ . 1 . ]" 2
14 1 36 LEU O 1 49 LYS N 3.200 . 3.200 3.073 2.881 3.206 0.006 13 0 "[ . 1 . ]" 2
15 1 11 GLU O 1 37 VAL H 2.200 . 2.200 2.046 1.927 2.212 0.012 13 0 "[ . 1 . ]" 2
16 1 11 GLU O 1 37 VAL N 3.200 . 3.200 2.824 2.665 2.999 . 0 0 "[ . 1 . ]" 2
17 1 13 TYR H 1 35 LEU O 2.200 . 2.200 2.208 2.007 2.278 0.078 10 0 "[ . 1 . ]" 2
18 1 13 TYR N 1 35 LEU O 3.200 . 3.200 3.095 2.928 3.216 0.016 4 0 "[ . 1 . ]" 2
19 1 13 TYR O 1 35 LEU H 2.200 . 2.200 2.021 1.909 2.199 . 0 0 "[ . 1 . ]" 2
20 1 13 TYR O 1 35 LEU N 3.200 . 3.200 2.927 2.846 3.093 . 0 0 "[ . 1 . ]" 2
21 1 15 ALA H 1 33 GLU O 2.200 . 2.200 1.949 1.867 2.128 . 0 0 "[ . 1 . ]" 2
22 1 15 ALA N 1 33 GLU O 3.200 . 3.200 2.780 2.689 2.855 . 0 0 "[ . 1 . ]" 2
23 1 15 ALA O 1 33 GLU H 2.200 . 2.200 2.368 2.274 2.409 0.209 9 0 "[ . 1 . ]" 2
24 1 15 ALA O 1 33 GLU N 3.200 . 3.200 3.184 3.132 3.234 0.034 15 0 "[ . 1 . ]" 2
25 1 14 ILE H 1 64 GLU O 2.200 . 2.200 1.940 1.874 2.060 . 0 0 "[ . 1 . ]" 2
26 1 14 ILE N 1 64 GLU O 3.200 . 3.200 2.836 2.763 2.967 . 0 0 "[ . 1 . ]" 2
27 1 14 ILE O 1 64 GLU H 2.200 . 2.200 2.093 1.986 2.226 0.026 4 0 "[ . 1 . ]" 2
28 1 14 ILE O 1 64 GLU N 3.200 . 3.200 3.039 2.946 3.195 . 0 0 "[ . 1 . ]" 2
29 1 16 VAL H 1 62 TYR O 2.200 . 2.200 2.220 2.054 2.291 0.091 7 0 "[ . 1 . ]" 2
30 1 16 VAL N 1 62 TYR O 3.200 . 3.200 3.157 3.009 3.225 0.025 10 0 "[ . 1 . ]" 2
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