NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
534472 |
1brv   |
4020 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1brv
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 239
_Distance_constraint_stats_list.Viol_count 2552
_Distance_constraint_stats_list.Viol_total 12295.187
_Distance_constraint_stats_list.Viol_max 0.342
_Distance_constraint_stats_list.Viol_rms 0.0530
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0223
_Distance_constraint_stats_list.Viol_average_violations_only 0.1004
_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 14 VAL 8.904 0.266 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 16 CYS 27.443 0.281 10 0 "[ . 1 . 2 . 3 . 4 . ]"
1 17 SER 2.618 0.085 10 0 "[ . 1 . 2 . 3 . 4 . ]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . ]"
1 19 CYS 40.849 0.242 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 20 GLU 11.698 0.125 38 0 "[ . 1 . 2 . 3 . 4 . ]"
1 21 GLY 20.088 0.136 14 0 "[ . 1 . 2 . 3 . 4 . ]"
1 22 ASN 57.934 0.342 14 0 "[ . 1 . 2 . 3 . 4 . ]"
1 23 LEU 54.596 0.342 14 0 "[ . 1 . 2 . 3 . 4 . ]"
1 24 ALA 17.185 0.160 13 0 "[ . 1 . 2 . 3 . 4 . ]"
1 25 CYS 34.442 0.242 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 26 LEU 53.604 0.237 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 27 SER 8.945 0.159 34 0 "[ . 1 . 2 . 3 . 4 . ]"
1 28 LEU 20.756 0.233 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 29 CYS 40.868 0.266 43 0 "[ . 1 . 2 . 3 . 4 . ]"
1 30 HIS 26.327 0.198 12 0 "[ . 1 . 2 . 3 . 4 . ]"
1 31 ILE 6.944 0.281 10 0 "[ . 1 . 2 . 3 . 4 . ]"
1 32 GLU 3.208 0.143 33 0 "[ . 1 . 2 . 3 . 4 . ]"
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 14 VAL H 1 14 VAL HB 3.142 . 3.142 3.091 2.203 3.297 0.155 32 0 "[ . 1 . 2 . 3 . 4 . ]" 1
2 1 14 VAL H 1 15 PRO QD 6.337 . 6.337 3.159 1.875 3.950 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
3 1 14 VAL HA 1 15 PRO QD 3.523 . 3.523 2.896 2.116 3.473 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
4 1 14 VAL HA 1 29 CYS H 4.707 . 4.707 4.609 3.346 4.973 0.266 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
5 1 14 VAL HB 1 29 CYS HA 3.678 . 3.678 2.837 2.157 3.790 0.112 11 0 "[ . 1 . 2 . 3 . 4 . ]" 1
6 1 14 VAL QG 1 15 PRO QD 7.978 . 7.978 3.169 2.237 3.743 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
7 1 14 VAL QG 1 29 CYS HA 7.401 . 7.401 2.420 2.029 3.412 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
8 1 14 VAL QG 1 29 CYS HB2 5.833 . 5.833 3.922 3.040 4.224 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
9 1 14 VAL QG 1 29 CYS HB3 5.810 . 5.810 3.879 2.184 4.356 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
10 1 15 PRO QB 1 16 CYS H 5.316 . 5.316 3.552 3.150 3.908 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
11 1 15 PRO QB 1 17 SER H 5.283 . 5.283 3.433 3.232 3.816 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
12 1 15 PRO QB 1 18 THR H 5.383 . 5.383 3.374 2.825 3.909 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
13 1 15 PRO QB 1 18 THR MG 5.492 . 5.492 2.615 2.301 3.306 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
14 1 15 PRO QD 1 18 THR H 5.667 . 5.667 4.770 4.239 4.959 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
15 1 15 PRO QD 1 18 THR MG 5.562 . 5.562 3.788 3.465 4.015 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
16 1 15 PRO QG 1 18 THR H 5.811 . 5.811 4.202 3.325 5.197 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
17 1 15 PRO QG 1 18 THR MG 5.646 . 5.646 2.651 2.208 3.592 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
18 1 16 CYS H 1 16 CYS HB2 3.080 . 3.080 2.061 2.006 2.115 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
19 1 16 CYS H 1 16 CYS HB3 3.276 . 3.276 3.365 3.331 3.387 0.111 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
20 1 16 CYS H 1 17 SER H 3.059 . 3.059 3.022 2.793 3.089 0.030 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
21 1 16 CYS H 1 18 THR MG 9.274 . 9.274 5.496 5.324 5.671 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
22 1 16 CYS H 1 29 CYS HB3 4.726 . 4.726 3.267 2.680 3.648 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
23 1 16 CYS H 1 30 HIS H 3.644 . 3.644 3.632 3.159 3.744 0.100 2 0 "[ . 1 . 2 . 3 . 4 . ]" 1
24 1 16 CYS H 1 31 ILE QG 7.558 . 7.558 5.362 3.509 6.454 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
25 1 16 CYS HA 1 16 CYS HB3 2.556 . 2.556 2.730 2.697 2.767 0.211 10 0 "[ . 1 . 2 . 3 . 4 . ]" 1
26 1 16 CYS HA 1 17 SER H 4.192 . 4.192 3.514 3.461 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
27 1 16 CYS HA 1 19 CYS HB2 4.043 . 4.043 2.538 2.318 2.765 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
28 1 16 CYS HA 1 29 CYS HB3 3.459 . 3.459 3.208 3.048 3.416 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
29 1 16 CYS HB2 1 17 SER H 3.510 . 3.510 3.496 3.362 3.553 0.043 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
30 1 16 CYS HB2 1 26 LEU QD 6.098 . 6.098 3.844 3.814 3.890 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
31 1 16 CYS HB2 1 29 CYS HB3 3.748 . 3.748 3.925 3.874 3.981 0.233 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
32 1 16 CYS HB2 1 31 ILE HA 3.375 . 3.375 3.178 2.800 3.637 0.262 10 0 "[ . 1 . 2 . 3 . 4 . ]" 1
33 1 16 CYS HB2 1 31 ILE QG 5.358 . 5.358 3.894 2.533 4.877 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
34 1 16 CYS HB3 1 17 SER H 3.720 . 3.720 3.372 3.286 3.433 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
35 1 16 CYS HB3 1 17 SER HA 4.497 . 4.497 4.537 4.504 4.582 0.085 10 0 "[ . 1 . 2 . 3 . 4 . ]" 1
36 1 16 CYS HB3 1 26 LEU QD 6.816 . 6.816 2.991 2.893 3.138 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
37 1 16 CYS HB3 1 31 ILE HA 3.923 . 3.923 3.765 3.175 4.204 0.281 10 0 "[ . 1 . 2 . 3 . 4 . ]" 1
38 1 16 CYS HB3 1 31 ILE QG 5.760 . 5.760 4.112 3.093 5.215 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
39 1 17 SER H 1 18 THR H 3.877 . 3.877 2.778 2.660 2.907 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
40 1 17 SER H 1 18 THR MG 6.156 . 6.156 4.138 3.966 4.281 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
41 1 17 SER HA 1 18 THR H 4.057 . 4.057 3.360 3.274 3.426 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
42 1 17 SER HA 1 18 THR MG 5.577 . 5.577 4.610 4.557 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
43 1 17 SER HA 1 19 CYS H 4.613 . 4.613 4.296 4.178 4.385 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
44 1 17 SER HA 1 19 CYS HB2 5.972 . 5.972 5.667 5.589 5.757 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
45 1 17 SER HA 1 20 GLU H 5.859 . 5.859 4.334 4.121 4.640 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
46 1 17 SER QB 1 18 THR HA 5.303 . 5.303 4.650 4.576 4.698 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
47 1 18 THR H 1 18 THR MG 4.006 . 4.006 2.596 2.331 2.842 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
48 1 18 THR H 1 19 CYS H 2.962 . 2.962 2.326 2.161 2.536 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
49 1 18 THR H 1 20 GLU H 5.276 . 5.276 4.194 4.018 4.425 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
50 1 18 THR HA 1 18 THR HB 2.839 . 2.839 2.408 2.385 2.432 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
51 1 18 THR HA 1 19 CYS H 3.870 . 3.870 3.458 3.398 3.496 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
52 1 18 THR HA 1 20 GLU H 4.763 . 4.763 4.585 4.025 4.760 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
53 1 18 THR HA 1 20 GLU QB 5.422 . 5.422 4.322 3.511 4.725 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
54 1 18 THR HA 1 20 GLU QG 5.595 . 5.595 3.476 2.736 4.910 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
55 1 18 THR HB 1 19 CYS H 4.688 . 4.688 4.332 4.269 4.429 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
56 1 18 THR MG 1 19 CYS H 5.625 . 5.625 4.229 4.112 4.378 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
57 1 18 THR MG 1 20 GLU H 7.878 . 7.878 5.796 5.606 5.918 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
58 1 19 CYS H 1 19 CYS HB2 2.937 . 2.937 2.380 2.331 2.426 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
59 1 19 CYS H 1 19 CYS HB3 3.483 . 3.483 3.558 3.547 3.571 0.088 13 0 "[ . 1 . 2 . 3 . 4 . ]" 1
60 1 19 CYS H 1 20 GLU H 3.429 . 3.429 2.403 2.353 2.440 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
61 1 19 CYS H 1 20 GLU HA 4.519 . 4.519 4.581 4.560 4.593 0.074 47 0 "[ . 1 . 2 . 3 . 4 . ]" 1
62 1 19 CYS H 1 20 GLU QB 5.970 . 5.970 4.506 3.847 4.767 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
63 1 19 CYS H 1 26 LEU QD 8.129 . 8.129 3.603 3.446 3.694 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
64 1 19 CYS H 1 26 LEU HG 4.870 . 4.870 4.881 4.794 4.904 0.034 48 0 "[ . 1 . 2 . 3 . 4 . ]" 1
65 1 19 CYS HA 1 19 CYS HB3 2.884 . 2.884 2.615 2.564 2.682 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
66 1 19 CYS HA 1 20 GLU H 4.301 . 4.301 3.579 3.494 3.600 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
67 1 19 CYS HA 1 21 GLY H 5.685 . 5.685 4.790 4.695 4.854 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
68 1 19 CYS HA 1 22 ASN H 4.783 . 4.783 4.290 4.109 4.544 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
69 1 19 CYS HB2 1 20 GLU H 3.842 . 3.842 2.630 2.473 3.136 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
70 1 19 CYS HB2 1 21 GLY H 3.818 . 3.818 3.938 3.920 3.951 0.133 14 0 "[ . 1 . 2 . 3 . 4 . ]" 1
71 1 19 CYS HB2 1 25 CYS HA 5.097 . 5.097 5.319 5.300 5.339 0.242 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
72 1 19 CYS HB2 1 26 LEU H 4.362 . 4.362 3.671 3.628 3.726 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
73 1 19 CYS HB2 1 26 LEU HB3 4.568 . 4.568 4.607 4.586 4.633 0.065 34 0 "[ . 1 . 2 . 3 . 4 . ]" 1
74 1 19 CYS HB2 1 26 LEU QD 5.820 . 5.820 2.065 2.041 2.097 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
75 1 19 CYS HB2 1 26 LEU HG 3.224 . 3.224 2.658 2.576 2.692 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
76 1 19 CYS HB3 1 20 GLU H 4.343 . 4.343 3.547 3.437 3.867 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
77 1 19 CYS HB3 1 21 GLY H 3.983 . 3.983 3.861 3.823 3.894 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
78 1 19 CYS HB3 1 22 ASN H 3.441 . 3.441 3.363 3.325 3.417 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
79 1 19 CYS HB3 1 22 ASN HB3 3.050 . 3.050 3.087 3.072 3.101 0.051 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
80 1 19 CYS HB3 1 25 CYS HA 4.148 . 4.148 4.225 4.193 4.248 0.100 47 0 "[ . 1 . 2 . 3 . 4 . ]" 1
81 1 19 CYS HB3 1 26 LEU H 3.856 . 3.856 2.476 2.412 2.531 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
82 1 19 CYS HB3 1 26 LEU HB2 4.778 . 4.778 3.997 3.941 4.051 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
83 1 19 CYS HB3 1 26 LEU HB3 4.335 . 4.335 4.538 4.505 4.572 0.237 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
84 1 19 CYS HB3 1 26 LEU QD 5.892 . 5.892 2.860 2.822 2.895 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
85 1 19 CYS HB3 1 26 LEU HG 3.024 . 3.024 2.090 2.041 2.123 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
86 1 20 GLU H 1 20 GLU HA 2.564 . 2.564 2.274 2.253 2.295 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
87 1 20 GLU H 1 20 GLU QG 4.694 . 4.694 3.190 2.673 4.149 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
88 1 20 GLU H 1 21 GLY H 3.235 . 3.235 2.926 2.892 2.957 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
89 1 20 GLU H 1 21 GLY HA2 5.319 . 5.319 5.416 5.395 5.435 0.116 14 0 "[ . 1 . 2 . 3 . 4 . ]" 1
90 1 20 GLU H 1 21 GLY HA3 6.226 . 6.226 5.687 5.670 5.704 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
91 1 20 GLU H 1 22 ASN H 5.316 . 5.316 4.130 4.069 4.251 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
92 1 20 GLU H 1 26 LEU QD 9.338 . 9.338 2.718 2.487 3.270 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
93 1 20 GLU HA 1 22 ASN H 4.336 . 4.336 4.421 4.377 4.461 0.125 38 0 "[ . 1 . 2 . 3 . 4 . ]" 1
94 1 20 GLU QB 1 22 ASN H 5.522 . 5.522 4.763 4.493 5.082 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
95 1 20 GLU QG 1 21 GLY H 6.171 . 6.171 4.613 4.089 4.912 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
96 1 20 GLU QG 1 22 ASN H 7.824 . 7.824 5.535 4.337 6.227 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
97 1 21 GLY H 1 21 GLY HA2 2.726 . 2.726 2.576 2.530 2.633 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
98 1 21 GLY H 1 21 GLY HA3 2.911 . 2.911 3.041 3.030 3.047 0.136 14 0 "[ . 1 . 2 . 3 . 4 . ]" 1
99 1 21 GLY H 1 22 ASN H 3.209 . 3.209 2.030 1.983 2.060 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
100 1 21 GLY H 1 22 ASN HA 4.843 . 4.843 4.914 4.887 4.943 0.100 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
101 1 21 GLY H 1 26 LEU QD 6.586 . 6.586 2.159 2.105 2.366 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
102 1 21 GLY HA2 1 22 ASN H 3.754 . 3.754 3.240 3.163 3.282 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
103 1 21 GLY HA2 1 23 LEU H 5.325 . 5.325 4.911 4.845 4.993 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
104 1 21 GLY HA2 1 26 LEU QD 5.675 . 5.675 2.234 2.125 2.319 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
105 1 21 GLY HA3 1 22 ASN H 3.633 . 3.633 3.422 3.380 3.468 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
106 1 21 GLY HA3 1 26 LEU QD 6.164 . 6.164 3.535 3.492 3.594 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
107 1 22 ASN H 1 22 ASN HB2 2.890 . 2.890 2.720 2.689 2.759 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
108 1 22 ASN H 1 22 ASN HB3 2.841 . 2.841 2.780 2.737 2.810 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
109 1 22 ASN H 1 22 ASN QD 5.236 . 5.236 4.530 4.519 4.549 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
110 1 22 ASN H 1 23 LEU H 4.289 . 4.289 4.071 4.031 4.141 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
111 1 22 ASN H 1 24 ALA H 5.337 . 5.337 5.449 5.438 5.461 0.124 48 0 "[ . 1 . 2 . 3 . 4 . ]" 1
112 1 22 ASN H 1 25 CYS H 5.066 . 5.066 4.986 4.937 5.038 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
113 1 22 ASN H 1 25 CYS HB3 4.129 . 4.129 3.922 3.879 3.973 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
114 1 22 ASN H 1 26 LEU HB2 5.160 . 5.160 4.566 4.504 4.618 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
115 1 22 ASN H 1 26 LEU HB3 5.284 . 5.284 5.379 5.363 5.410 0.126 14 0 "[ . 1 . 2 . 3 . 4 . ]" 1
116 1 22 ASN H 1 26 LEU QD 7.161 . 7.161 2.751 2.711 2.802 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
117 1 22 ASN H 1 26 LEU HG 4.487 . 4.487 2.759 2.718 2.839 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
118 1 22 ASN HA 1 22 ASN HB2 2.871 . 2.871 2.839 2.829 2.850 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
119 1 22 ASN HA 1 23 LEU H 2.597 . 2.597 2.004 1.991 2.012 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
120 1 22 ASN HA 1 23 LEU HA 4.019 . 4.019 4.163 4.150 4.170 0.151 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
121 1 22 ASN HA 1 23 LEU HB2 3.874 . 3.874 4.048 4.040 4.060 0.186 34 0 "[ . 1 . 2 . 3 . 4 . ]" 1
122 1 22 ASN HA 1 23 LEU QD 7.077 . 7.077 4.610 4.566 4.662 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
123 1 22 ASN HA 1 24 ALA H 3.818 . 3.818 3.792 3.755 3.830 0.012 3 0 "[ . 1 . 2 . 3 . 4 . ]" 1
124 1 22 ASN HA 1 26 LEU QD 7.484 . 7.484 3.982 3.910 4.125 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
125 1 22 ASN HB2 1 26 LEU QD 8.699 . 8.699 4.668 4.626 4.756 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
126 1 22 ASN HB3 1 23 LEU HA 4.334 . 4.334 4.671 4.661 4.676 0.342 14 0 "[ . 1 . 2 . 3 . 4 . ]" 1
127 1 22 ASN HB3 1 25 CYS HA 4.459 . 4.459 4.610 4.597 4.622 0.163 15 0 "[ . 1 . 2 . 3 . 4 . ]" 1
128 1 22 ASN HB3 1 26 LEU QD 8.269 . 8.269 4.117 4.084 4.197 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
129 1 22 ASN HB3 1 26 LEU HG 4.161 . 4.161 3.634 3.600 3.704 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
130 1 22 ASN QD 1 23 LEU H 6.206 . 6.206 4.580 4.485 4.653 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
131 1 22 ASN QD 1 24 ALA H 5.166 . 5.166 4.629 4.621 4.638 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
132 1 22 ASN QD 1 24 ALA MB 7.127 . 7.127 4.131 4.051 4.240 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
133 1 22 ASN QD 1 25 CYS H 5.295 . 5.295 4.562 4.506 4.610 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
134 1 22 ASN QD 1 25 CYS HB3 6.015 . 6.015 4.748 4.700 4.790 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
135 1 23 LEU H 1 23 LEU HB2 2.919 . 2.919 2.104 2.096 2.116 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
136 1 23 LEU H 1 23 LEU HB3 3.407 . 3.407 3.415 3.411 3.419 0.012 21 0 "[ . 1 . 2 . 3 . 4 . ]" 1
137 1 23 LEU H 1 23 LEU HG 2.685 . 2.685 2.704 2.694 2.714 0.029 15 0 "[ . 1 . 2 . 3 . 4 . ]" 1
138 1 23 LEU H 1 24 ALA H 3.171 . 3.171 2.882 2.852 2.909 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
139 1 23 LEU H 1 24 ALA MB 5.644 . 5.644 4.647 4.633 4.659 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
140 1 23 LEU H 1 26 LEU QD 7.571 . 7.571 3.478 3.373 3.671 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
141 1 23 LEU HA 1 23 LEU HB2 3.057 . 3.057 3.056 3.045 3.063 0.006 20 0 "[ . 1 . 2 . 3 . 4 . ]" 1
142 1 23 LEU HA 1 23 LEU HB3 2.859 . 2.859 2.763 2.713 2.790 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
143 1 23 LEU HA 1 24 ALA H 3.849 . 3.849 3.229 3.204 3.256 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
144 1 23 LEU HA 1 25 CYS H 4.607 . 4.607 4.217 4.156 4.242 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
145 1 23 LEU HA 1 26 LEU H 3.410 . 3.410 3.402 3.360 3.433 0.023 27 0 "[ . 1 . 2 . 3 . 4 . ]" 1
146 1 23 LEU HA 1 26 LEU HB3 3.292 . 3.292 3.375 3.361 3.392 0.100 11 0 "[ . 1 . 2 . 3 . 4 . ]" 1
147 1 23 LEU HA 1 26 LEU QD 5.543 . 5.543 2.224 2.168 2.339 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
148 1 23 LEU HA 1 26 LEU HG 3.776 . 3.776 3.560 3.531 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
149 1 23 LEU HB2 1 24 ALA H 3.245 . 3.245 3.222 3.193 3.245 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
150 1 23 LEU HB3 1 23 LEU HG 2.721 . 2.721 2.947 2.943 2.949 0.228 38 0 "[ . 1 . 2 . 3 . 4 . ]" 1
151 1 23 LEU HB3 1 24 ALA H 3.428 . 3.428 3.571 3.557 3.588 0.160 13 0 "[ . 1 . 2 . 3 . 4 . ]" 1
152 1 23 LEU HB3 1 26 LEU QD 6.599 . 6.599 4.349 4.315 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
153 1 23 LEU QD 1 24 ALA H 7.157 . 7.157 4.352 4.342 4.361 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
154 1 24 ALA H 1 24 ALA HA 2.909 . 2.909 3.011 3.002 3.023 0.114 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
155 1 24 ALA H 1 24 ALA MB 3.412 . 3.412 2.373 2.350 2.403 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
156 1 24 ALA H 1 26 LEU QD 9.332 . 9.332 4.653 4.579 4.776 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
157 1 24 ALA H 1 27 SER H 4.513 . 4.513 4.449 4.347 4.519 0.006 26 0 "[ . 1 . 2 . 3 . 4 . ]" 1
158 1 24 ALA HA 1 27 SER H 3.682 . 3.682 3.446 3.270 3.571 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
159 1 24 ALA HA 1 27 SER QB 3.881 . 3.881 2.610 2.408 2.965 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
160 1 24 ALA MB 1 25 CYS H 3.860 . 3.860 2.595 2.563 2.636 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
161 1 24 ALA MB 1 25 CYS HB2 5.042 . 5.042 3.946 3.892 3.987 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
162 1 24 ALA MB 1 27 SER QB 5.974 . 5.974 4.025 3.789 4.395 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
163 1 24 ALA MB 1 28 LEU H 6.060 . 6.060 5.119 5.078 5.179 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
164 1 25 CYS H 1 25 CYS HA 3.059 . 3.059 2.999 2.992 3.027 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
165 1 25 CYS H 1 25 CYS HB2 2.919 . 2.919 2.475 2.444 2.512 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
166 1 25 CYS H 1 25 CYS HB3 2.958 . 2.958 2.520 2.501 2.545 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
167 1 25 CYS H 1 26 LEU H 2.826 . 2.826 2.519 2.460 2.563 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
168 1 25 CYS H 1 26 LEU HB2 4.301 . 4.301 4.147 4.105 4.184 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
169 1 25 CYS H 1 26 LEU HG 4.348 . 4.348 4.426 4.414 4.435 0.087 4 0 "[ . 1 . 2 . 3 . 4 . ]" 1
170 1 25 CYS H 1 27 SER H 4.609 . 4.609 3.819 3.745 3.884 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
171 1 25 CYS HA 1 25 CYS HB2 2.937 . 2.937 2.500 2.487 2.538 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
172 1 25 CYS HA 1 26 LEU H 3.781 . 3.781 3.457 3.437 3.478 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
173 1 25 CYS HA 1 28 LEU H 4.012 . 4.012 3.718 3.492 3.840 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
174 1 25 CYS HA 1 28 LEU QB 4.696 . 4.696 3.478 3.313 4.319 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
175 1 25 CYS HA 1 28 LEU HG 3.387 . 3.387 3.295 2.213 3.450 0.063 27 0 "[ . 1 . 2 . 3 . 4 . ]" 1
176 1 25 CYS HA 1 29 CYS H 4.882 . 4.882 4.576 4.282 4.960 0.078 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
177 1 25 CYS HB2 1 26 LEU H 3.517 . 3.517 3.687 3.675 3.703 0.186 30 0 "[ . 1 . 2 . 3 . 4 . ]" 1
178 1 25 CYS HB3 1 26 LEU H 3.265 . 3.265 2.442 2.413 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
179 1 25 CYS HB3 1 26 LEU QD 6.973 . 6.973 4.160 4.125 4.202 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
180 1 25 CYS HB3 1 26 LEU HG 3.611 . 3.611 3.433 3.387 3.485 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
181 1 25 CYS HB3 1 28 LEU QD 7.631 . 7.631 5.193 4.187 5.388 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
182 1 26 LEU H 1 26 LEU HB2 2.839 . 2.839 2.238 2.219 2.267 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
183 1 26 LEU H 1 26 LEU HB3 3.217 . 3.217 3.399 3.389 3.417 0.200 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
184 1 26 LEU H 1 26 LEU HG 2.830 . 2.830 2.336 2.288 2.372 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
185 1 26 LEU H 1 27 SER H 3.272 . 3.272 2.782 2.757 2.820 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
186 1 26 LEU H 1 28 LEU H 4.784 . 4.784 4.320 4.147 4.464 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
187 1 26 LEU HA 1 26 LEU HB3 2.816 . 2.816 2.594 2.534 2.632 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
188 1 26 LEU HA 1 26 LEU HG 3.053 . 3.053 3.079 3.027 3.111 0.058 11 0 "[ . 1 . 2 . 3 . 4 . ]" 1
189 1 26 LEU HA 1 27 SER H 3.862 . 3.862 3.470 3.398 3.531 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
190 1 26 LEU HA 1 28 LEU H 4.666 . 4.666 4.246 3.905 4.494 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
191 1 26 LEU HA 1 29 CYS H 3.948 . 3.948 3.626 3.335 3.976 0.028 38 0 "[ . 1 . 2 . 3 . 4 . ]" 1
192 1 26 LEU HA 1 29 CYS HA 5.396 . 5.396 5.435 5.223 5.563 0.167 41 0 "[ . 1 . 2 . 3 . 4 . ]" 1
193 1 26 LEU HA 1 29 CYS HB3 4.074 . 4.074 3.187 2.564 4.143 0.069 34 0 "[ . 1 . 2 . 3 . 4 . ]" 1
194 1 26 LEU HB2 1 26 LEU HG 2.890 . 2.890 2.480 2.451 2.502 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
195 1 26 LEU HB2 1 27 SER H 3.496 . 3.496 2.727 2.556 2.836 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
196 1 26 LEU HB3 1 27 SER H 3.817 . 3.817 3.520 3.356 3.606 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
197 1 26 LEU QD 1 27 SER H 7.197 . 7.197 4.205 4.116 4.239 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
198 1 26 LEU QD 1 29 CYS H 8.192 . 8.192 5.041 4.704 5.371 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
199 1 26 LEU QD 1 29 CYS HB3 7.041 . 7.041 4.167 3.827 4.585 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
200 1 26 LEU HG 1 27 SER H 4.431 . 4.431 4.570 4.539 4.590 0.159 34 0 "[ . 1 . 2 . 3 . 4 . ]" 1
201 1 27 SER H 1 27 SER QB 3.847 . 3.847 2.494 2.351 2.632 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
202 1 27 SER H 1 28 LEU H 3.028 . 3.028 2.571 2.498 2.799 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
203 1 27 SER H 1 28 LEU QB 6.178 . 6.178 4.864 4.774 5.314 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
204 1 27 SER H 1 28 LEU QD 7.798 . 7.798 4.674 4.589 4.699 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
205 1 27 SER H 1 28 LEU HG 4.189 . 4.189 4.234 4.131 4.251 0.062 4 0 "[ . 1 . 2 . 3 . 4 . ]" 1
206 1 27 SER HA 1 28 LEU H 3.875 . 3.875 3.514 3.459 3.554 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
207 1 27 SER QB 1 28 LEU H 4.622 . 4.622 3.009 2.785 3.536 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
208 1 27 SER QB 1 28 LEU QB 6.690 . 6.690 4.908 3.919 5.340 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
209 1 27 SER QB 1 28 LEU QD 7.555 . 7.555 3.727 3.438 4.206 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
210 1 27 SER QB 1 28 LEU HG 4.771 . 4.771 3.806 3.497 4.396 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
211 1 27 SER QB 1 29 CYS H 5.981 . 5.981 5.094 4.649 5.406 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
212 1 28 LEU H 1 28 LEU HG 2.983 . 2.983 2.344 1.951 2.531 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
213 1 28 LEU H 1 29 CYS H 2.868 . 2.868 2.563 2.342 2.816 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
214 1 28 LEU H 1 29 CYS HB2 5.713 . 5.713 5.817 5.760 5.908 0.195 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
215 1 28 LEU H 1 29 CYS HB3 5.146 . 5.146 4.511 4.234 5.075 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
216 1 28 LEU HA 1 28 LEU HG 3.523 . 3.523 3.412 3.317 3.663 0.140 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
217 1 28 LEU HA 1 29 CYS H 3.893 . 3.893 3.473 3.216 3.576 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
218 1 28 LEU HA 1 29 CYS HA 4.390 . 4.390 4.598 4.515 4.623 0.233 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
219 1 28 LEU QB 1 29 CYS H 4.944 . 4.944 2.656 2.261 4.069 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
220 1 28 LEU QD 1 29 CYS H 7.347 . 7.347 4.072 2.363 4.228 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
221 1 28 LEU HG 1 29 CYS H 4.150 . 4.150 4.173 3.180 4.236 0.086 40 0 "[ . 1 . 2 . 3 . 4 . ]" 1
222 1 29 CYS H 1 29 CYS HB2 3.745 . 3.745 3.385 3.236 3.647 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
223 1 29 CYS H 1 30 HIS H 4.316 . 4.316 4.454 4.378 4.514 0.198 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
224 1 29 CYS HA 1 30 HIS H 4.934 . 4.934 2.214 2.044 2.448 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
225 1 29 CYS HB3 1 30 HIS H 4.053 . 4.053 3.792 3.491 4.016 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
226 1 30 HIS H 1 30 HIS HB2 3.244 . 3.244 2.952 2.555 3.308 0.064 30 0 "[ . 1 . 2 . 3 . 4 . ]" 1
227 1 30 HIS H 1 30 HIS HB3 3.589 . 3.589 3.685 3.634 3.735 0.146 4 0 "[ . 1 . 2 . 3 . 4 . ]" 1
228 1 30 HIS H 1 30 HIS HD2 4.559 . 4.559 3.973 3.000 4.431 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
229 1 30 HIS H 1 30 HIS HE1 3.664 . 3.664 3.739 3.694 3.810 0.146 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
230 1 30 HIS HA 1 30 HIS HB2 2.951 . 2.951 3.006 2.962 3.040 0.089 10 0 "[ . 1 . 2 . 3 . 4 . ]" 1
231 1 30 HIS HB2 1 30 HIS HD2 3.624 . 3.624 3.499 2.529 3.763 0.139 29 0 "[ . 1 . 2 . 3 . 4 . ]" 1
232 1 30 HIS HB2 1 31 ILE H 4.088 . 4.088 3.886 1.973 4.211 0.123 12 0 "[ . 1 . 2 . 3 . 4 . ]" 1
233 1 30 HIS HB3 1 30 HIS HD2 4.062 . 4.062 2.885 2.589 3.790 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
234 1 30 HIS HB3 1 31 ILE H 3.597 . 3.597 3.510 2.877 3.709 0.112 46 0 "[ . 1 . 2 . 3 . 4 . ]" 1
235 1 31 ILE H 1 31 ILE HB 2.872 . 2.872 2.557 2.215 2.882 0.010 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
236 1 31 ILE H 1 31 ILE QG 4.134 . 4.134 2.958 2.379 3.970 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
237 1 31 ILE HA 1 31 ILE HB 2.946 . 2.946 2.914 2.477 3.026 0.080 39 0 "[ . 1 . 2 . 3 . 4 . ]" 1
238 1 32 GLU H 1 32 GLU HA 2.840 . 2.840 2.804 2.320 2.983 0.143 33 0 "[ . 1 . 2 . 3 . 4 . ]" 1
239 1 32 GLU H 1 32 GLU QG 4.795 . 4.795 3.223 2.195 4.350 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
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