NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463162 |
2keg   |
16148 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2keg
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 398
_Distance_constraint_stats_list.Viol_count 187
_Distance_constraint_stats_list.Viol_total 98.152
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0262
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.117 0.117 20 0 "[ . 1 . 2]"
1 3 SER 0.229 0.117 20 0 "[ . 1 . 2]"
1 4 ARG 0.111 0.028 4 0 "[ . 1 . 2]"
1 5 LYS 0.001 0.001 11 0 "[ . 1 . 2]"
1 6 ASN 0.642 0.103 15 0 "[ . 1 . 2]"
1 7 GLY 0.694 0.103 15 0 "[ . 1 . 2]"
1 8 ILE 1.194 0.089 18 0 "[ . 1 . 2]"
1 9 GLY 0.928 0.089 18 0 "[ . 1 . 2]"
1 10 TYR 2.415 0.120 6 0 "[ . 1 . 2]"
1 11 ALA 0.162 0.024 8 0 "[ . 1 . 2]"
1 12 ILE 0.191 0.036 8 0 "[ . 1 . 2]"
1 13 GLY 0.037 0.020 8 0 "[ . 1 . 2]"
1 14 TYR 0.066 0.024 8 0 "[ . 1 . 2]"
1 15 ALA 0.007 0.007 8 0 "[ . 1 . 2]"
1 16 PHE 0.198 0.036 8 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.013 0.003 8 0 "[ . 1 . 2]"
1 19 VAL 0.000 0.000 8 0 "[ . 1 . 2]"
1 20 GLU 0.071 0.052 3 0 "[ . 1 . 2]"
1 21 ARG 0.071 0.052 3 0 "[ . 1 . 2]"
1 22 ALA 0.004 0.004 3 0 "[ . 1 . 2]"
1 23 VAL 0.013 0.006 3 0 "[ . 1 . 2]"
1 24 LEU 0.010 0.006 3 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ARG 0.002 0.002 9 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TYR 0.087 0.087 9 0 "[ . 1 . 2]"
1 31 ASN 0.257 0.102 16 0 "[ . 1 . 2]"
1 32 LYS 0.170 0.102 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ARG QB 1 2 ARG H . . 5.180 3.362 2.212 4.058 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 3 SER H . . 3.500 2.838 2.000 3.397 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 SER H . . 3.460 2.761 2.286 3.577 0.117 20 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 4 ARG H . . 5.500 3.648 2.943 4.690 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG HB2 1 3 SER H . . 4.910 4.339 1.992 4.738 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HB3 1 3 SER H . . 4.910 4.298 2.208 4.743 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG QG 1 3 SER H . . 5.500 4.303 3.506 4.755 . 0 0 "[ . 1 . 2]" 1
8 1 3 SER H 1 4 ARG H . . 4.000 2.201 1.895 2.676 . 0 0 "[ . 1 . 2]" 1
9 1 3 SER H 1 4 ARG HA . . 5.310 4.670 4.199 5.204 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER H 1 4 ARG QB . . 5.300 4.051 3.574 4.645 . 0 0 "[ . 1 . 2]" 1
11 1 3 SER H 1 5 LYS H . . 4.940 3.485 2.271 4.365 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 6 ASN H . . 5.140 4.676 3.409 5.141 0.001 8 0 "[ . 1 . 2]" 1
13 1 3 SER HA 1 4 ARG H . . 3.500 3.373 3.133 3.528 0.028 4 0 "[ . 1 . 2]" 1
14 1 3 SER HA 1 5 LYS H . . 5.250 3.616 3.176 4.065 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER QB 1 4 ARG H . . 3.740 3.374 3.003 3.691 . 0 0 "[ . 1 . 2]" 1
16 1 3 SER QB 1 4 ARG HA . . 4.200 4.004 3.851 4.156 . 0 0 "[ . 1 . 2]" 1
17 1 3 SER QB 1 5 LYS H . . 4.920 4.697 4.390 4.912 . 0 0 "[ . 1 . 2]" 1
18 1 3 SER HB2 1 4 ARG H . . 4.520 3.761 3.210 4.351 . 0 0 "[ . 1 . 2]" 1
19 1 3 SER HB3 1 4 ARG H . . 4.520 3.958 3.193 4.483 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG QB . . 3.650 2.216 2.010 2.654 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG H 1 4 ARG QG . . 4.120 3.119 1.971 4.007 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 5 LYS H . . 4.020 2.377 2.140 2.764 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG H 1 6 ASN H . . 4.520 4.111 3.799 4.495 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG HA 1 5 LYS H . . 3.500 3.458 3.387 3.500 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG QB 1 4 ARG QD . . 3.350 2.100 1.979 2.459 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG QB 1 4 ARG HE . . 4.630 3.582 2.335 4.261 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG HB2 1 4 ARG HE . . 5.500 4.141 2.934 5.064 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG HB2 1 5 LYS H . . 4.000 3.517 3.137 3.993 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG HB3 1 4 ARG HE . . 5.500 4.080 2.403 5.117 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG QG 1 5 LYS H . . 5.350 4.409 2.204 4.732 . 0 0 "[ . 1 . 2]" 1
31 1 5 LYS H 1 5 LYS QB . . 3.260 2.294 2.021 2.563 . 0 0 "[ . 1 . 2]" 1
32 1 5 LYS H 1 5 LYS QD . . 5.500 4.152 2.558 4.742 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS H 1 5 LYS HG2 . . 5.190 3.831 2.087 4.655 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 5 LYS QG . . 4.500 3.234 2.064 4.021 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS HG3 . . 5.190 3.663 2.480 4.453 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 6 ASN H . . 4.070 2.381 2.100 2.731 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 6 ASN QB . . 5.390 4.387 3.812 4.912 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS HA 1 5 LYS QD . . 4.890 3.492 2.343 4.299 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS HA 1 6 ASN QB . . 5.500 4.779 3.742 5.501 0.001 11 0 "[ . 1 . 2]" 1
40 1 5 LYS QB 1 6 ASN H . . 3.900 3.014 2.202 3.821 . 0 0 "[ . 1 . 2]" 1
41 1 5 LYS HG2 1 6 ASN H . . 5.500 4.519 2.513 5.239 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS HG3 1 6 ASN H . . 5.500 4.551 2.578 5.435 . 0 0 "[ . 1 . 2]" 1
43 1 6 ASN H 1 6 ASN QB . . 3.720 2.648 2.090 3.304 . 0 0 "[ . 1 . 2]" 1
44 1 6 ASN H 1 6 ASN HD21 . . 5.500 3.942 1.900 4.995 . 0 0 "[ . 1 . 2]" 1
45 1 6 ASN H 1 6 ASN HD22 . . 5.500 5.061 3.245 5.499 . 0 0 "[ . 1 . 2]" 1
46 1 6 ASN H 1 7 GLY H . . 4.000 3.494 2.308 4.074 0.074 19 0 "[ . 1 . 2]" 1
47 1 6 ASN HA 1 7 GLY H . . 3.500 2.667 2.252 3.603 0.103 15 0 "[ . 1 . 2]" 1
48 1 6 ASN QB 1 7 GLY H . . 3.920 3.307 1.870 3.920 . 0 0 "[ . 1 . 2]" 1
49 1 6 ASN QB 1 7 GLY HA2 . . 5.500 4.215 3.791 4.848 . 0 0 "[ . 1 . 2]" 1
50 1 6 ASN QB 1 7 GLY HA3 . . 5.500 4.489 4.023 5.168 . 0 0 "[ . 1 . 2]" 1
51 1 6 ASN QB 1 10 TYR QD . . 5.370 4.898 3.470 5.371 0.001 9 0 "[ . 1 . 2]" 1
52 1 6 ASN HD21 1 7 GLY H . . 5.500 4.060 2.773 4.709 . 0 0 "[ . 1 . 2]" 1
53 1 6 ASN HD22 1 7 GLY H . . 5.500 5.178 4.162 5.556 0.056 19 0 "[ . 1 . 2]" 1
54 1 7 GLY H 1 9 GLY QA . . 5.500 4.275 3.688 5.506 0.006 11 0 "[ . 1 . 2]" 1
55 1 7 GLY H 1 10 TYR H . . 5.010 3.101 2.523 3.857 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLY H 1 10 TYR HA . . 5.500 5.222 4.760 5.501 0.001 10 0 "[ . 1 . 2]" 1
57 1 7 GLY H 1 10 TYR QB . . 5.210 3.148 2.277 3.960 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLY QA 1 8 ILE H . . 3.190 2.545 2.169 2.885 . 0 0 "[ . 1 . 2]" 1
59 1 7 GLY QA 1 8 ILE HB . . 4.390 3.859 3.574 4.395 0.005 10 0 "[ . 1 . 2]" 1
60 1 7 GLY QA 1 8 ILE MD . . 4.370 4.120 3.284 4.314 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLY QA 1 10 TYR H . . 4.190 3.988 3.596 4.202 0.012 4 0 "[ . 1 . 2]" 1
62 1 7 GLY QA 1 10 TYR QB . . 4.030 3.693 3.381 4.042 0.012 11 0 "[ . 1 . 2]" 1
63 1 7 GLY QA 1 10 TYR QD . . 3.900 2.508 1.986 3.634 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLY QA 1 10 TYR QE . . 5.340 3.612 2.676 5.001 . 0 0 "[ . 1 . 2]" 1
65 1 7 GLY HA2 1 10 TYR QD . . 4.590 2.585 1.998 4.219 . 0 0 "[ . 1 . 2]" 1
66 1 7 GLY HA3 1 10 TYR QD . . 4.590 3.930 3.426 4.592 0.002 9 0 "[ . 1 . 2]" 1
67 1 8 ILE H 1 8 ILE HB . . 3.730 2.918 2.346 3.285 . 0 0 "[ . 1 . 2]" 1
68 1 8 ILE H 1 8 ILE MD . . 5.120 3.760 2.913 4.595 . 0 0 "[ . 1 . 2]" 1
69 1 8 ILE H 1 8 ILE HG12 . . 5.500 5.012 4.579 5.316 . 0 0 "[ . 1 . 2]" 1
70 1 8 ILE H 1 8 ILE QG . . 4.680 4.136 3.466 4.404 . 0 0 "[ . 1 . 2]" 1
71 1 8 ILE H 1 8 ILE HG13 . . 5.500 4.422 3.588 4.700 . 0 0 "[ . 1 . 2]" 1
72 1 8 ILE H 1 8 ILE MG . . 4.340 3.149 2.451 3.768 . 0 0 "[ . 1 . 2]" 1
73 1 8 ILE H 1 9 GLY H . . 3.500 2.141 1.883 2.618 . 0 0 "[ . 1 . 2]" 1
74 1 8 ILE H 1 9 GLY QA . . 5.500 4.030 3.702 4.446 . 0 0 "[ . 1 . 2]" 1
75 1 8 ILE H 1 10 TYR H . . 5.200 3.049 2.134 3.621 . 0 0 "[ . 1 . 2]" 1
76 1 8 ILE H 1 10 TYR QB . . 5.500 3.978 3.005 4.769 . 0 0 "[ . 1 . 2]" 1
77 1 8 ILE H 1 10 TYR QD . . 5.500 3.017 2.302 3.716 . 0 0 "[ . 1 . 2]" 1
78 1 8 ILE H 1 11 ALA H . . 4.560 4.269 3.632 4.569 0.009 10 0 "[ . 1 . 2]" 1
79 1 8 ILE H 1 11 ALA MB . . 5.500 4.738 4.402 5.065 . 0 0 "[ . 1 . 2]" 1
80 1 8 ILE HA 1 8 ILE MD . . 3.670 2.520 2.024 3.619 . 0 0 "[ . 1 . 2]" 1
81 1 8 ILE HA 1 8 ILE HG12 . . 4.180 3.447 2.774 3.565 . 0 0 "[ . 1 . 2]" 1
82 1 8 ILE HA 1 8 ILE QG . . 3.490 2.278 2.059 2.517 . 0 0 "[ . 1 . 2]" 1
83 1 8 ILE HA 1 8 ILE HG13 . . 4.180 2.313 2.079 2.576 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE HA 1 8 ILE MG . . 3.680 3.073 2.613 3.158 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE HA 1 9 GLY H . . 3.500 3.517 3.415 3.589 0.089 18 0 "[ . 1 . 2]" 1
86 1 8 ILE HA 1 9 GLY QA . . 4.570 4.404 4.292 4.502 . 0 0 "[ . 1 . 2]" 1
87 1 8 ILE HA 1 10 TYR H . . 5.000 4.046 3.890 4.194 . 0 0 "[ . 1 . 2]" 1
88 1 8 ILE HA 1 10 TYR QB . . 5.310 5.192 4.842 5.313 0.003 9 0 "[ . 1 . 2]" 1
89 1 8 ILE HA 1 10 TYR QD . . 4.280 3.930 3.530 4.092 . 0 0 "[ . 1 . 2]" 1
90 1 8 ILE HA 1 11 ALA H . . 4.440 3.738 3.233 4.265 . 0 0 "[ . 1 . 2]" 1
91 1 8 ILE HA 1 12 ILE H . . 5.500 5.089 4.626 5.503 0.003 4 0 "[ . 1 . 2]" 1
92 1 8 ILE HB 1 8 ILE MD . . 3.460 2.122 1.974 2.287 . 0 0 "[ . 1 . 2]" 1
93 1 8 ILE HB 1 9 GLY H . . 4.420 3.708 3.010 3.945 . 0 0 "[ . 1 . 2]" 1
94 1 8 ILE HB 1 10 TYR QD . . 5.500 5.471 5.169 5.520 0.020 11 0 "[ . 1 . 2]" 1
95 1 8 ILE MG 1 9 GLY H . . 4.680 2.505 2.026 3.418 . 0 0 "[ . 1 . 2]" 1
96 1 8 ILE MG 1 10 TYR H . . 5.100 4.369 4.032 4.896 . 0 0 "[ . 1 . 2]" 1
97 1 9 GLY H 1 10 TYR H . . 4.410 2.334 1.954 2.665 . 0 0 "[ . 1 . 2]" 1
98 1 9 GLY H 1 10 TYR QB . . 4.810 3.911 3.509 4.249 . 0 0 "[ . 1 . 2]" 1
99 1 9 GLY H 1 11 ALA H . . 5.200 4.156 4.036 4.529 . 0 0 "[ . 1 . 2]" 1
100 1 9 GLY H 1 11 ALA MB . . 5.500 4.979 4.656 5.431 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLY QA 1 10 TYR H . . 4.000 2.921 2.818 2.978 . 0 0 "[ . 1 . 2]" 1
102 1 9 GLY QA 1 11 ALA H . . 4.820 3.989 3.890 4.065 . 0 0 "[ . 1 . 2]" 1
103 1 9 GLY QA 1 12 ILE MG . . 4.230 2.261 1.997 2.795 . 0 0 "[ . 1 . 2]" 1
104 1 9 GLY QA 1 13 GLY H . . 4.980 3.862 3.631 4.263 . 0 0 "[ . 1 . 2]" 1
105 1 10 TYR H 1 10 TYR QB . . 3.290 1.999 1.931 2.026 . 0 0 "[ . 1 . 2]" 1
106 1 10 TYR H 1 10 TYR QD . . 4.600 2.780 2.495 2.865 . 0 0 "[ . 1 . 2]" 1
107 1 10 TYR H 1 10 TYR QE . . 5.500 4.827 4.773 4.927 . 0 0 "[ . 1 . 2]" 1
108 1 10 TYR H 1 12 ILE MG . . 5.410 4.311 4.065 4.824 . 0 0 "[ . 1 . 2]" 1
109 1 10 TYR HA 1 10 TYR QD . . 3.790 3.527 3.481 3.650 . 0 0 "[ . 1 . 2]" 1
110 1 10 TYR HA 1 10 TYR QE . . 5.500 5.606 5.581 5.620 0.120 6 0 "[ . 1 . 2]" 1
111 1 10 TYR HA 1 11 ALA MB . . 5.160 4.994 4.972 5.020 . 0 0 "[ . 1 . 2]" 1
112 1 10 TYR QB 1 11 ALA MB . . 4.510 4.499 4.443 4.527 0.017 8 0 "[ . 1 . 2]" 1
113 1 10 TYR QB 1 12 ILE H . . 5.470 5.309 5.106 5.440 . 0 0 "[ . 1 . 2]" 1
114 1 10 TYR QD 1 11 ALA H . . 4.760 3.014 2.424 3.205 . 0 0 "[ . 1 . 2]" 1
115 1 10 TYR QD 1 11 ALA MB . . 4.630 3.591 3.249 3.715 . 0 0 "[ . 1 . 2]" 1
116 1 10 TYR QD 1 13 GLY QA . . 5.500 5.255 5.015 5.338 . 0 0 "[ . 1 . 2]" 1
117 1 10 TYR QD 1 14 TYR HB3 . . 4.740 3.636 3.410 4.308 . 0 0 "[ . 1 . 2]" 1
118 1 10 TYR QE 1 11 ALA H . . 5.500 3.899 3.685 4.127 . 0 0 "[ . 1 . 2]" 1
119 1 10 TYR QE 1 11 ALA HA . . 5.500 3.001 2.813 3.629 . 0 0 "[ . 1 . 2]" 1
120 1 10 TYR QE 1 14 TYR H . . 5.500 5.493 5.345 5.512 0.012 8 0 "[ . 1 . 2]" 1
121 1 10 TYR QE 1 14 TYR HB3 . . 4.890 4.327 4.211 4.531 . 0 0 "[ . 1 . 2]" 1
122 1 11 ALA H 1 12 ILE H . . 4.140 2.829 2.719 2.890 . 0 0 "[ . 1 . 2]" 1
123 1 11 ALA H 1 12 ILE HA . . 5.500 5.338 5.267 5.381 . 0 0 "[ . 1 . 2]" 1
124 1 11 ALA H 1 12 ILE HB . . 5.500 5.282 4.679 5.502 0.002 4 0 "[ . 1 . 2]" 1
125 1 11 ALA H 1 13 GLY H . . 3.950 3.819 3.739 3.970 0.020 8 0 "[ . 1 . 2]" 1
126 1 11 ALA H 1 13 GLY QA . . 5.500 5.243 5.163 5.357 . 0 0 "[ . 1 . 2]" 1
127 1 11 ALA H 1 14 TYR H . . 4.830 4.538 4.429 4.719 . 0 0 "[ . 1 . 2]" 1
128 1 11 ALA HA 1 12 ILE H . . 4.000 3.633 3.609 3.641 . 0 0 "[ . 1 . 2]" 1
129 1 11 ALA HA 1 14 TYR H . . 5.500 3.457 3.349 3.615 . 0 0 "[ . 1 . 2]" 1
130 1 11 ALA HA 1 14 TYR HB2 . . 4.450 3.644 3.538 3.730 . 0 0 "[ . 1 . 2]" 1
131 1 11 ALA HA 1 14 TYR HB3 . . 4.880 2.702 2.574 2.787 . 0 0 "[ . 1 . 2]" 1
132 1 11 ALA HA 1 14 TYR QD . . 4.600 3.820 3.365 4.200 . 0 0 "[ . 1 . 2]" 1
133 1 11 ALA HA 1 15 ALA H . . 4.680 4.422 4.217 4.687 0.007 8 0 "[ . 1 . 2]" 1
134 1 11 ALA MB 1 12 ILE H . . 3.560 2.390 2.226 2.674 . 0 0 "[ . 1 . 2]" 1
135 1 11 ALA MB 1 14 TYR H . . 5.500 4.478 4.404 4.577 . 0 0 "[ . 1 . 2]" 1
136 1 11 ALA MB 1 14 TYR HB3 . . 4.160 4.148 4.074 4.184 0.024 8 0 "[ . 1 . 2]" 1
137 1 12 ILE H 1 12 ILE MD . . 4.280 4.039 3.758 4.212 . 0 0 "[ . 1 . 2]" 1
138 1 12 ILE H 1 12 ILE QG . . 4.390 3.922 3.749 4.022 . 0 0 "[ . 1 . 2]" 1
139 1 12 ILE H 1 13 GLY H . . 3.280 2.546 2.484 2.607 . 0 0 "[ . 1 . 2]" 1
140 1 12 ILE H 1 14 TYR HB3 . . 5.500 4.852 4.638 4.920 . 0 0 "[ . 1 . 2]" 1
141 1 12 ILE HA 1 12 ILE MD . . 3.350 2.421 1.931 3.339 . 0 0 "[ . 1 . 2]" 1
142 1 12 ILE HA 1 12 ILE QG . . 3.520 2.738 2.204 3.107 . 0 0 "[ . 1 . 2]" 1
143 1 12 ILE HA 1 14 TYR QD . . 5.400 5.119 4.917 5.361 . 0 0 "[ . 1 . 2]" 1
144 1 12 ILE HA 1 15 ALA H . . 4.130 3.399 3.280 3.463 . 0 0 "[ . 1 . 2]" 1
145 1 12 ILE HA 1 15 ALA MB . . 3.770 3.002 2.777 3.274 . 0 0 "[ . 1 . 2]" 1
146 1 12 ILE HA 1 16 PHE H . . 4.530 3.570 3.388 3.818 . 0 0 "[ . 1 . 2]" 1
147 1 12 ILE HA 1 16 PHE QB . . 4.320 3.882 3.665 4.183 . 0 0 "[ . 1 . 2]" 1
148 1 12 ILE HB 1 12 ILE MD . . 3.260 2.775 2.302 3.214 . 0 0 "[ . 1 . 2]" 1
149 1 12 ILE HB 1 13 GLY H . . 4.450 4.062 3.682 4.221 . 0 0 "[ . 1 . 2]" 1
150 1 12 ILE HB 1 16 PHE QD . . 5.500 5.509 5.497 5.536 0.036 8 0 "[ . 1 . 2]" 1
151 1 12 ILE MD 1 13 GLY H . . 4.410 3.916 2.788 4.399 . 0 0 "[ . 1 . 2]" 1
152 1 12 ILE MD 1 14 TYR H . . 5.500 4.793 4.452 4.993 . 0 0 "[ . 1 . 2]" 1
153 1 12 ILE MD 1 16 PHE H . . 5.170 2.943 2.578 3.560 . 0 0 "[ . 1 . 2]" 1
154 1 12 ILE MD 1 16 PHE HB2 . . 4.420 2.097 1.804 2.635 . 0 0 "[ . 1 . 2]" 1
155 1 12 ILE MD 1 16 PHE QB . . 3.740 2.059 1.784 2.605 . 0 0 "[ . 1 . 2]" 1
156 1 12 ILE MD 1 16 PHE HB3 . . 4.420 3.184 2.434 4.101 . 0 0 "[ . 1 . 2]" 1
157 1 12 ILE MD 1 16 PHE QD . . 4.250 2.325 1.838 2.756 . 0 0 "[ . 1 . 2]" 1
158 1 12 ILE QG 1 13 GLY H . . 5.340 4.118 3.653 4.760 . 0 0 "[ . 1 . 2]" 1
159 1 13 GLY H 1 15 ALA H . . 5.500 4.388 4.205 4.541 . 0 0 "[ . 1 . 2]" 1
160 1 13 GLY QA 1 14 TYR HA . . 5.070 4.047 4.040 4.063 . 0 0 "[ . 1 . 2]" 1
161 1 13 GLY QA 1 16 PHE H . . 4.880 3.704 3.583 3.778 . 0 0 "[ . 1 . 2]" 1
162 1 13 GLY QA 1 16 PHE QB . . 3.750 2.701 2.489 2.825 . 0 0 "[ . 1 . 2]" 1
163 1 13 GLY QA 1 16 PHE QD . . 4.520 4.403 4.108 4.522 0.002 9 0 "[ . 1 . 2]" 1
164 1 13 GLY QA 1 17 GLY H . . 3.890 2.746 2.595 2.992 . 0 0 "[ . 1 . 2]" 1
165 1 13 GLY QA 1 17 GLY QA . . 4.540 3.587 3.398 3.999 . 0 0 "[ . 1 . 2]" 1
166 1 13 GLY QA 1 18 ALA H . . 5.200 5.070 4.942 5.203 0.003 8 0 "[ . 1 . 2]" 1
167 1 14 TYR H 1 14 TYR HB2 . . 3.760 2.728 2.698 2.742 . 0 0 "[ . 1 . 2]" 1
168 1 14 TYR H 1 14 TYR HB3 . . 3.890 2.000 1.995 2.008 . 0 0 "[ . 1 . 2]" 1
169 1 14 TYR H 1 14 TYR QD . . 4.800 3.875 3.816 3.953 . 0 0 "[ . 1 . 2]" 1
170 1 14 TYR H 1 15 ALA H . . 3.900 2.599 2.543 2.696 . 0 0 "[ . 1 . 2]" 1
171 1 14 TYR H 1 15 ALA MB . . 5.500 4.171 4.102 4.298 . 0 0 "[ . 1 . 2]" 1
172 1 14 TYR H 1 16 PHE H . . 4.190 4.052 4.015 4.147 . 0 0 "[ . 1 . 2]" 1
173 1 14 TYR HA 1 14 TYR QD . . 3.900 2.910 2.539 3.248 . 0 0 "[ . 1 . 2]" 1
174 1 14 TYR HA 1 14 TYR QE . . 5.380 4.977 4.846 5.092 . 0 0 "[ . 1 . 2]" 1
175 1 14 TYR HA 1 17 GLY H . . 4.510 4.032 3.886 4.136 . 0 0 "[ . 1 . 2]" 1
176 1 14 TYR HA 1 18 ALA H . . 5.190 3.970 3.842 4.111 . 0 0 "[ . 1 . 2]" 1
177 1 14 TYR HA 1 18 ALA MB . . 3.950 3.873 3.845 3.953 0.003 8 0 "[ . 1 . 2]" 1
178 1 14 TYR HB2 1 15 ALA H . . 4.190 3.904 3.849 4.015 . 0 0 "[ . 1 . 2]" 1
179 1 14 TYR HB3 1 15 ALA H . . 4.330 2.499 2.425 2.655 . 0 0 "[ . 1 . 2]" 1
180 1 14 TYR HB3 1 16 PHE H . . 5.250 4.920 4.815 5.089 . 0 0 "[ . 1 . 2]" 1
181 1 14 TYR QD 1 15 ALA H . . 4.920 2.734 2.286 3.395 . 0 0 "[ . 1 . 2]" 1
182 1 14 TYR QD 1 15 ALA HA . . 4.430 3.442 2.785 4.040 . 0 0 "[ . 1 . 2]" 1
183 1 14 TYR QD 1 15 ALA MB . . 4.320 2.867 2.476 3.596 . 0 0 "[ . 1 . 2]" 1
184 1 14 TYR QD 1 18 ALA MB . . 4.970 3.833 3.370 4.066 . 0 0 "[ . 1 . 2]" 1
185 1 14 TYR QE 1 15 ALA HA . . 4.670 4.041 3.545 4.529 . 0 0 "[ . 1 . 2]" 1
186 1 14 TYR QE 1 15 ALA MB . . 4.590 3.814 3.473 4.396 . 0 0 "[ . 1 . 2]" 1
187 1 14 TYR QE 1 18 ALA MB . . 4.810 4.014 3.536 4.282 . 0 0 "[ . 1 . 2]" 1
188 1 15 ALA H 1 15 ALA MB . . 3.650 2.028 1.949 2.177 . 0 0 "[ . 1 . 2]" 1
189 1 15 ALA H 1 16 PHE H . . 4.330 2.634 2.608 2.723 . 0 0 "[ . 1 . 2]" 1
190 1 15 ALA H 1 16 PHE HB2 . . 5.450 4.553 4.319 4.676 . 0 0 "[ . 1 . 2]" 1
191 1 15 ALA H 1 16 PHE QB . . 4.590 4.203 4.095 4.305 . 0 0 "[ . 1 . 2]" 1
192 1 15 ALA H 1 16 PHE HB3 . . 5.450 4.958 4.757 5.202 . 0 0 "[ . 1 . 2]" 1
193 1 15 ALA H 1 17 GLY H . . 5.500 4.192 4.155 4.265 . 0 0 "[ . 1 . 2]" 1
194 1 15 ALA H 1 18 ALA H . . 5.500 4.453 4.406 4.523 . 0 0 "[ . 1 . 2]" 1
195 1 15 ALA H 1 18 ALA MB . . 5.340 4.229 4.136 4.283 . 0 0 "[ . 1 . 2]" 1
196 1 15 ALA HA 1 18 ALA H . . 4.040 3.681 3.391 3.756 . 0 0 "[ . 1 . 2]" 1
197 1 15 ALA HA 1 18 ALA MB . . 3.770 2.468 2.135 2.560 . 0 0 "[ . 1 . 2]" 1
198 1 15 ALA MB 1 16 PHE H . . 4.070 2.493 2.367 2.582 . 0 0 "[ . 1 . 2]" 1
199 1 15 ALA MB 1 16 PHE QD . . 5.110 4.990 4.718 5.099 . 0 0 "[ . 1 . 2]" 1
200 1 15 ALA MB 1 17 GLY H . . 4.920 4.677 4.656 4.699 . 0 0 "[ . 1 . 2]" 1
201 1 15 ALA MB 1 18 ALA H . . 4.750 4.539 4.395 4.582 . 0 0 "[ . 1 . 2]" 1
202 1 15 ALA MB 1 19 VAL MG1 . . 4.990 4.195 3.506 4.425 . 0 0 "[ . 1 . 2]" 1
203 1 16 PHE H 1 16 PHE HB2 . . 4.040 2.084 1.942 2.210 . 0 0 "[ . 1 . 2]" 1
204 1 16 PHE H 1 16 PHE QB . . 3.510 2.007 1.912 2.072 . 0 0 "[ . 1 . 2]" 1
205 1 16 PHE H 1 16 PHE HB3 . . 4.040 2.661 2.504 2.872 . 0 0 "[ . 1 . 2]" 1
206 1 16 PHE H 1 16 PHE QD . . 5.430 4.006 3.853 4.051 . 0 0 "[ . 1 . 2]" 1
207 1 16 PHE H 1 17 GLY H . . 4.040 2.753 2.705 2.904 . 0 0 "[ . 1 . 2]" 1
208 1 16 PHE H 1 18 ALA H . . 5.500 3.752 3.716 3.829 . 0 0 "[ . 1 . 2]" 1
209 1 16 PHE H 1 18 ALA MB . . 5.440 4.327 4.299 4.386 . 0 0 "[ . 1 . 2]" 1
210 1 16 PHE H 1 19 VAL H . . 5.500 4.939 4.712 5.011 . 0 0 "[ . 1 . 2]" 1
211 1 16 PHE H 1 19 VAL MG1 . . 5.500 5.181 4.600 5.388 . 0 0 "[ . 1 . 2]" 1
212 1 16 PHE HA 1 16 PHE QD . . 3.990 2.314 2.063 2.732 . 0 0 "[ . 1 . 2]" 1
213 1 16 PHE HA 1 17 GLY H . . 5.000 3.639 3.638 3.641 . 0 0 "[ . 1 . 2]" 1
214 1 16 PHE HA 1 18 ALA H . . 5.500 3.877 3.785 4.062 . 0 0 "[ . 1 . 2]" 1
215 1 16 PHE HA 1 19 VAL H . . 4.420 3.467 3.412 3.517 . 0 0 "[ . 1 . 2]" 1
216 1 16 PHE HA 1 19 VAL MG1 . . 4.080 3.577 2.780 3.773 . 0 0 "[ . 1 . 2]" 1
217 1 16 PHE HA 1 19 VAL MG2 . . 4.300 2.134 1.947 2.865 . 0 0 "[ . 1 . 2]" 1
218 1 16 PHE HA 1 20 GLU QG . . 4.370 3.718 3.515 3.945 . 0 0 "[ . 1 . 2]" 1
219 1 16 PHE QB 1 17 GLY H . . 3.790 2.145 2.122 2.197 . 0 0 "[ . 1 . 2]" 1
220 1 16 PHE QB 1 18 ALA MB . . 5.340 5.074 5.048 5.124 . 0 0 "[ . 1 . 2]" 1
221 1 16 PHE QB 1 20 GLU QG . . 5.130 3.757 3.506 4.225 . 0 0 "[ . 1 . 2]" 1
222 1 16 PHE HB2 1 17 GLY H . . 4.370 3.388 3.202 3.529 . 0 0 "[ . 1 . 2]" 1
223 1 16 PHE HB2 1 18 ALA H . . 5.500 5.107 4.988 5.209 . 0 0 "[ . 1 . 2]" 1
224 1 16 PHE HB3 1 17 GLY H . . 4.370 2.170 2.140 2.236 . 0 0 "[ . 1 . 2]" 1
225 1 16 PHE HB3 1 18 ALA H . . 5.500 4.435 4.402 4.499 . 0 0 "[ . 1 . 2]" 1
226 1 16 PHE QD 1 17 GLY H . . 5.310 3.966 3.878 4.065 . 0 0 "[ . 1 . 2]" 1
227 1 16 PHE QD 1 17 GLY QA . . 4.910 3.901 3.689 4.003 . 0 0 "[ . 1 . 2]" 1
228 1 16 PHE QD 1 19 VAL MG1 . . 5.500 4.590 3.909 5.199 . 0 0 "[ . 1 . 2]" 1
229 1 16 PHE QD 1 19 VAL MG2 . . 4.790 2.415 2.225 2.946 . 0 0 "[ . 1 . 2]" 1
230 1 16 PHE QD 1 20 GLU H . . 5.500 3.502 3.330 3.813 . 0 0 "[ . 1 . 2]" 1
231 1 16 PHE QD 1 20 GLU HB2 . . 5.500 4.092 3.872 4.303 . 0 0 "[ . 1 . 2]" 1
232 1 16 PHE QD 1 20 GLU HB3 . . 5.500 4.796 4.571 5.052 . 0 0 "[ . 1 . 2]" 1
233 1 16 PHE QD 1 20 GLU QG . . 4.570 2.024 1.890 2.228 . 0 0 "[ . 1 . 2]" 1
234 1 16 PHE QE 1 20 GLU HA . . 5.500 5.043 4.730 5.507 0.007 8 0 "[ . 1 . 2]" 1
235 1 16 PHE QE 1 20 GLU HB2 . . 5.500 5.173 4.860 5.501 0.001 8 0 "[ . 1 . 2]" 1
236 1 16 PHE QE 1 20 GLU HB3 . . 5.500 5.055 4.671 5.469 . 0 0 "[ . 1 . 2]" 1
237 1 16 PHE QE 1 20 GLU QG . . 5.340 2.666 2.377 3.018 . 0 0 "[ . 1 . 2]" 1
238 1 17 GLY H 1 17 GLY QA . . 2.720 2.157 2.155 2.164 . 0 0 "[ . 1 . 2]" 1
239 1 17 GLY H 1 18 ALA H . . 4.150 2.712 2.628 2.735 . 0 0 "[ . 1 . 2]" 1
240 1 17 GLY H 1 18 ALA MB . . 5.210 4.255 4.210 4.286 . 0 0 "[ . 1 . 2]" 1
241 1 17 GLY H 1 20 GLU HB2 . . 5.130 4.714 4.523 4.832 . 0 0 "[ . 1 . 2]" 1
242 1 17 GLY H 1 20 GLU QG . . 4.880 4.220 3.957 4.729 . 0 0 "[ . 1 . 2]" 1
243 1 17 GLY QA 1 18 ALA H . . 4.000 2.926 2.907 2.943 . 0 0 "[ . 1 . 2]" 1
244 1 17 GLY QA 1 18 ALA MB . . 5.500 4.205 4.189 4.212 . 0 0 "[ . 1 . 2]" 1
245 1 17 GLY QA 1 20 GLU H . . 5.500 3.215 3.114 3.308 . 0 0 "[ . 1 . 2]" 1
246 1 17 GLY QA 1 20 GLU HB2 . . 4.750 2.162 2.001 2.274 . 0 0 "[ . 1 . 2]" 1
247 1 17 GLY QA 1 20 GLU HB3 . . 4.550 3.721 3.577 3.828 . 0 0 "[ . 1 . 2]" 1
248 1 18 ALA H 1 19 VAL H . . 4.000 2.611 2.525 2.690 . 0 0 "[ . 1 . 2]" 1
249 1 18 ALA H 1 19 VAL HA . . 5.360 5.173 5.115 5.237 . 0 0 "[ . 1 . 2]" 1
250 1 18 ALA H 1 19 VAL MG1 . . 5.040 4.228 3.733 4.419 . 0 0 "[ . 1 . 2]" 1
251 1 18 ALA H 1 19 VAL MG2 . . 5.500 3.685 3.558 4.223 . 0 0 "[ . 1 . 2]" 1
252 1 18 ALA H 1 20 GLU H . . 5.500 3.697 3.633 3.744 . 0 0 "[ . 1 . 2]" 1
253 1 18 ALA H 1 20 GLU HB2 . . 5.500 4.793 4.641 4.916 . 0 0 "[ . 1 . 2]" 1
254 1 18 ALA H 1 20 GLU QG . . 4.800 4.706 4.481 4.800 . 0 0 "[ . 1 . 2]" 1
255 1 18 ALA H 1 21 ARG QD . . 5.500 4.727 4.007 5.436 . 0 0 "[ . 1 . 2]" 1
256 1 18 ALA HA 1 19 VAL H . . 4.000 3.629 3.615 3.633 . 0 0 "[ . 1 . 2]" 1
257 1 18 ALA HA 1 19 VAL MG1 . . 5.110 4.895 4.593 5.013 . 0 0 "[ . 1 . 2]" 1
258 1 18 ALA HA 1 19 VAL MG2 . . 5.500 5.030 4.955 5.371 . 0 0 "[ . 1 . 2]" 1
259 1 18 ALA HA 1 20 GLU H . . 5.120 4.364 4.314 4.440 . 0 0 "[ . 1 . 2]" 1
260 1 18 ALA HA 1 21 ARG H . . 3.770 3.400 3.325 3.469 . 0 0 "[ . 1 . 2]" 1
261 1 18 ALA HA 1 21 ARG HB2 . . 3.820 2.548 2.452 2.675 . 0 0 "[ . 1 . 2]" 1
262 1 18 ALA HA 1 21 ARG HB3 . . 4.100 4.040 3.897 4.102 0.002 8 0 "[ . 1 . 2]" 1
263 1 18 ALA HA 1 21 ARG HE . . 5.430 3.478 2.003 4.589 . 0 0 "[ . 1 . 2]" 1
264 1 18 ALA HA 1 22 ALA H . . 5.240 4.936 4.389 5.147 . 0 0 "[ . 1 . 2]" 1
265 1 18 ALA MB 1 19 VAL H . . 4.030 2.530 2.491 2.581 . 0 0 "[ . 1 . 2]" 1
266 1 18 ALA MB 1 19 VAL HA . . 4.830 3.809 3.787 3.870 . 0 0 "[ . 1 . 2]" 1
267 1 18 ALA MB 1 20 GLU H . . 5.500 4.317 4.284 4.363 . 0 0 "[ . 1 . 2]" 1
268 1 18 ALA MB 1 21 ARG H . . 5.500 4.468 4.425 4.541 . 0 0 "[ . 1 . 2]" 1
269 1 18 ALA MB 1 21 ARG QD . . 5.460 4.012 3.592 5.257 . 0 0 "[ . 1 . 2]" 1
270 1 18 ALA MB 1 21 ARG HE . . 5.500 4.473 3.474 5.415 . 0 0 "[ . 1 . 2]" 1
271 1 19 VAL H 1 19 VAL MG1 . . 3.730 2.279 1.926 2.453 . 0 0 "[ . 1 . 2]" 1
272 1 19 VAL H 1 19 VAL MG2 . . 4.230 2.019 1.929 2.530 . 0 0 "[ . 1 . 2]" 1
273 1 19 VAL H 1 20 GLU H . . 3.990 2.531 2.454 2.579 . 0 0 "[ . 1 . 2]" 1
274 1 19 VAL H 1 20 GLU HB2 . . 5.190 4.756 4.629 4.841 . 0 0 "[ . 1 . 2]" 1
275 1 19 VAL H 1 20 GLU QG . . 4.900 4.024 3.907 4.128 . 0 0 "[ . 1 . 2]" 1
276 1 19 VAL HA 1 19 VAL MG1 . . 3.510 2.317 2.185 2.543 . 0 0 "[ . 1 . 2]" 1
277 1 19 VAL HA 1 19 VAL MG2 . . 3.690 3.213 3.172 3.219 . 0 0 "[ . 1 . 2]" 1
278 1 19 VAL HA 1 20 GLU H . . 4.500 3.573 3.567 3.589 . 0 0 "[ . 1 . 2]" 1
279 1 19 VAL HA 1 21 ARG H . . 4.980 4.121 4.061 4.172 . 0 0 "[ . 1 . 2]" 1
280 1 19 VAL HA 1 22 ALA H . . 4.650 3.596 3.316 3.646 . 0 0 "[ . 1 . 2]" 1
281 1 19 VAL HA 1 22 ALA MB . . 3.850 3.272 2.770 3.478 . 0 0 "[ . 1 . 2]" 1
282 1 19 VAL HA 1 23 VAL H . . 5.200 5.026 4.112 5.200 0.000 8 0 "[ . 1 . 2]" 1
283 1 19 VAL MG1 1 20 GLU H . . 4.440 3.991 3.613 4.065 . 0 0 "[ . 1 . 2]" 1
284 1 19 VAL MG1 1 22 ALA H . . 5.500 5.343 5.079 5.495 . 0 0 "[ . 1 . 2]" 1
285 1 19 VAL MG1 1 22 ALA MB . . 5.500 4.623 4.182 5.068 . 0 0 "[ . 1 . 2]" 1
286 1 19 VAL MG2 1 20 GLU H . . 4.270 2.055 1.988 2.137 . 0 0 "[ . 1 . 2]" 1
287 1 19 VAL MG2 1 20 GLU HA . . 3.850 3.280 3.072 3.362 . 0 0 "[ . 1 . 2]" 1
288 1 19 VAL MG2 1 20 GLU QG . . 3.780 2.011 1.953 2.168 . 0 0 "[ . 1 . 2]" 1
289 1 19 VAL MG2 1 21 ARG H . . 5.500 4.206 4.165 4.242 . 0 0 "[ . 1 . 2]" 1
290 1 19 VAL MG2 1 22 ALA H . . 5.500 5.093 4.902 5.259 . 0 0 "[ . 1 . 2]" 1
291 1 20 GLU H 1 20 GLU HB2 . . 4.010 2.452 2.367 2.528 . 0 0 "[ . 1 . 2]" 1
292 1 20 GLU H 1 20 GLU HB3 . . 3.620 3.556 3.541 3.563 . 0 0 "[ . 1 . 2]" 1
293 1 20 GLU H 1 20 GLU QG . . 3.660 2.239 2.127 2.362 . 0 0 "[ . 1 . 2]" 1
294 1 20 GLU H 1 21 ARG H . . 4.290 2.533 2.514 2.581 . 0 0 "[ . 1 . 2]" 1
295 1 20 GLU H 1 22 ALA H . . 5.500 4.287 4.215 4.416 . 0 0 "[ . 1 . 2]" 1
296 1 20 GLU HA 1 20 GLU QG . . 3.740 2.541 2.355 2.757 . 0 0 "[ . 1 . 2]" 1
297 1 20 GLU HA 1 21 ARG H . . 4.500 3.553 3.548 3.558 . 0 0 "[ . 1 . 2]" 1
298 1 20 GLU HA 1 21 ARG HB2 . . 5.500 5.502 5.493 5.552 0.052 3 0 "[ . 1 . 2]" 1
299 1 20 GLU HA 1 22 ALA H . . 5.500 4.097 3.918 4.522 . 0 0 "[ . 1 . 2]" 1
300 1 20 GLU HA 1 22 ALA MB . . 5.500 4.581 4.388 5.184 . 0 0 "[ . 1 . 2]" 1
301 1 20 GLU HA 1 23 VAL H . . 5.500 3.085 2.954 3.269 . 0 0 "[ . 1 . 2]" 1
302 1 20 GLU HA 1 23 VAL HB . . 3.740 2.700 2.085 2.985 . 0 0 "[ . 1 . 2]" 1
303 1 20 GLU HA 1 23 VAL MG1 . . 4.280 4.001 3.424 4.221 . 0 0 "[ . 1 . 2]" 1
304 1 20 GLU HA 1 24 LEU H . . 5.420 4.596 4.252 4.895 . 0 0 "[ . 1 . 2]" 1
305 1 20 GLU HA 1 24 LEU HG . . 5.500 4.626 4.152 5.501 0.001 3 0 "[ . 1 . 2]" 1
306 1 20 GLU HB2 1 21 ARG H . . 4.400 2.939 2.915 2.973 . 0 0 "[ . 1 . 2]" 1
307 1 20 GLU HB2 1 22 ALA H . . 5.490 5.251 5.152 5.412 . 0 0 "[ . 1 . 2]" 1
308 1 20 GLU HB3 1 21 ARG H . . 4.990 3.943 3.877 4.011 . 0 0 "[ . 1 . 2]" 1
309 1 20 GLU QG 1 21 ARG H . . 4.430 4.125 4.026 4.236 . 0 0 "[ . 1 . 2]" 1
310 1 21 ARG H 1 21 ARG HB2 . . 3.870 2.043 2.025 2.069 . 0 0 "[ . 1 . 2]" 1
311 1 21 ARG H 1 21 ARG HB3 . . 3.820 3.305 3.195 3.366 . 0 0 "[ . 1 . 2]" 1
312 1 21 ARG H 1 21 ARG QD . . 5.450 3.716 2.647 4.224 . 0 0 "[ . 1 . 2]" 1
313 1 21 ARG H 1 21 ARG QG . . 4.750 3.300 3.043 3.790 . 0 0 "[ . 1 . 2]" 1
314 1 21 ARG H 1 22 ALA H . . 4.120 2.772 2.574 2.838 . 0 0 "[ . 1 . 2]" 1
315 1 21 ARG H 1 22 ALA HA . . 5.500 5.303 5.156 5.359 . 0 0 "[ . 1 . 2]" 1
316 1 21 ARG H 1 22 ALA MB . . 4.870 4.324 4.213 4.430 . 0 0 "[ . 1 . 2]" 1
317 1 21 ARG H 1 24 LEU QD . . 5.500 4.443 3.997 4.703 . 0 0 "[ . 1 . 2]" 1
318 1 21 ARG HA 1 21 ARG HE . . 5.500 4.913 4.172 5.477 . 0 0 "[ . 1 . 2]" 1
319 1 21 ARG HA 1 21 ARG QG . . 3.130 2.130 1.993 2.560 . 0 0 "[ . 1 . 2]" 1
320 1 21 ARG HA 1 22 ALA H . . 4.000 3.600 3.578 3.628 . 0 0 "[ . 1 . 2]" 1
321 1 21 ARG HA 1 23 VAL HB . . 5.140 4.999 4.586 5.112 . 0 0 "[ . 1 . 2]" 1
322 1 21 ARG HB2 1 21 ARG QD . . 3.690 2.365 2.011 2.725 . 0 0 "[ . 1 . 2]" 1
323 1 21 ARG HB2 1 21 ARG HE . . 4.280 3.113 1.982 4.288 0.008 14 0 "[ . 1 . 2]" 1
324 1 21 ARG HB2 1 22 ALA H . . 4.400 3.122 2.978 3.300 . 0 0 "[ . 1 . 2]" 1
325 1 21 ARG HB3 1 21 ARG QD . . 3.910 3.054 2.498 3.528 . 0 0 "[ . 1 . 2]" 1
326 1 21 ARG HB3 1 21 ARG HE . . 4.780 3.288 2.027 4.770 . 0 0 "[ . 1 . 2]" 1
327 1 21 ARG HB3 1 22 ALA H . . 4.580 3.055 2.844 3.189 . 0 0 "[ . 1 . 2]" 1
328 1 22 ALA H 1 22 ALA MB . . 3.600 2.049 1.941 2.158 . 0 0 "[ . 1 . 2]" 1
329 1 22 ALA H 1 23 VAL H . . 4.020 2.602 2.466 2.814 . 0 0 "[ . 1 . 2]" 1
330 1 22 ALA H 1 23 VAL HA . . 5.500 5.154 4.967 5.328 . 0 0 "[ . 1 . 2]" 1
331 1 22 ALA H 1 23 VAL HB . . 5.180 4.684 4.394 4.945 . 0 0 "[ . 1 . 2]" 1
332 1 22 ALA H 1 24 LEU QD . . 5.500 5.180 4.771 5.468 . 0 0 "[ . 1 . 2]" 1
333 1 22 ALA HA 1 23 VAL H . . 4.000 3.583 3.518 3.614 . 0 0 "[ . 1 . 2]" 1
334 1 22 ALA HA 1 23 VAL HA . . 4.850 4.786 4.704 4.854 0.004 3 0 "[ . 1 . 2]" 1
335 1 22 ALA HA 1 25 GLY H . . 5.310 3.107 2.636 3.606 . 0 0 "[ . 1 . 2]" 1
336 1 22 ALA HA 1 25 GLY QA . . 4.590 3.507 2.996 3.941 . 0 0 "[ . 1 . 2]" 1
337 1 22 ALA MB 1 23 VAL H . . 4.000 2.739 2.539 2.956 . 0 0 "[ . 1 . 2]" 1
338 1 22 ALA MB 1 23 VAL HA . . 4.470 3.806 3.716 3.933 . 0 0 "[ . 1 . 2]" 1
339 1 22 ALA MB 1 23 VAL MG2 . . 4.620 3.184 2.883 3.697 . 0 0 "[ . 1 . 2]" 1
340 1 23 VAL H 1 23 VAL MG1 . . 3.730 3.680 3.592 3.707 . 0 0 "[ . 1 . 2]" 1
341 1 23 VAL H 1 23 VAL MG2 . . 4.010 2.225 1.934 2.775 . 0 0 "[ . 1 . 2]" 1
342 1 23 VAL HA 1 23 VAL MG1 . . 3.390 2.437 2.272 2.638 . 0 0 "[ . 1 . 2]" 1
343 1 23 VAL HA 1 23 VAL MG2 . . 3.590 2.298 2.114 2.470 . 0 0 "[ . 1 . 2]" 1
344 1 23 VAL HA 1 24 LEU H . . 4.000 3.538 3.476 3.640 . 0 0 "[ . 1 . 2]" 1
345 1 23 VAL HA 1 24 LEU QD . . 4.680 4.525 4.017 4.682 0.002 3 0 "[ . 1 . 2]" 1
346 1 23 VAL HA 1 24 LEU HG . . 5.500 5.231 4.834 5.506 0.006 3 0 "[ . 1 . 2]" 1
347 1 23 VAL HB 1 24 LEU H . . 3.290 2.996 2.520 3.276 . 0 0 "[ . 1 . 2]" 1
348 1 23 VAL HB 1 25 GLY H . . 5.340 4.961 4.695 5.316 . 0 0 "[ . 1 . 2]" 1
349 1 23 VAL MG1 1 24 LEU HA . . 4.900 3.683 3.067 3.968 . 0 0 "[ . 1 . 2]" 1
350 1 23 VAL MG1 1 25 GLY H . . 5.500 4.886 4.356 5.384 . 0 0 "[ . 1 . 2]" 1
351 1 24 LEU H 1 24 LEU QB . . 3.730 2.511 2.318 2.793 . 0 0 "[ . 1 . 2]" 1
352 1 24 LEU H 1 24 LEU QD . . 3.890 2.927 2.044 3.234 . 0 0 "[ . 1 . 2]" 1
353 1 24 LEU H 1 24 LEU HG . . 3.810 2.446 1.946 3.285 . 0 0 "[ . 1 . 2]" 1
354 1 24 LEU H 1 25 GLY H . . 4.020 2.347 1.949 2.629 . 0 0 "[ . 1 . 2]" 1
355 1 24 LEU HA 1 25 GLY H . . 4.000 3.403 3.152 3.616 . 0 0 "[ . 1 . 2]" 1
356 1 24 LEU QB 1 25 GLY H . . 3.790 3.245 2.592 3.740 . 0 0 "[ . 1 . 2]" 1
357 1 24 LEU QD 1 25 GLY H . . 5.390 4.182 2.906 4.460 . 0 0 "[ . 1 . 2]" 1
358 1 24 LEU HG 1 25 GLY H . . 4.860 4.339 1.950 4.819 . 0 0 "[ . 1 . 2]" 1
359 1 25 GLY H 1 26 GLY H . . 3.970 3.323 2.308 3.951 . 0 0 "[ . 1 . 2]" 1
360 1 26 GLY H 1 27 SER H . . 3.500 3.224 2.917 3.475 . 0 0 "[ . 1 . 2]" 1
361 1 26 GLY QA 1 27 SER H . . 2.360 2.259 2.182 2.340 . 0 0 "[ . 1 . 2]" 1
362 1 27 SER H 1 28 ARG QB . . 4.550 4.141 3.729 4.498 . 0 0 "[ . 1 . 2]" 1
363 1 27 SER H 1 28 ARG QG . . 5.100 4.217 2.678 5.093 . 0 0 "[ . 1 . 2]" 1
364 1 27 SER HA 1 28 ARG H . . 3.200 2.567 2.257 3.041 . 0 0 "[ . 1 . 2]" 1
365 1 27 SER QB 1 28 ARG QG . . 5.340 3.915 2.267 5.115 . 0 0 "[ . 1 . 2]" 1
366 1 27 SER HB2 1 28 ARG H . . 3.500 2.920 2.060 3.482 . 0 0 "[ . 1 . 2]" 1
367 1 28 ARG H 1 28 ARG QB . . 3.670 3.281 2.701 3.489 . 0 0 "[ . 1 . 2]" 1
368 1 28 ARG H 1 28 ARG QG . . 3.910 2.831 2.289 3.892 . 0 0 "[ . 1 . 2]" 1
369 1 28 ARG HA 1 28 ARG QD . . 3.620 3.236 2.053 3.610 . 0 0 "[ . 1 . 2]" 1
370 1 28 ARG HA 1 28 ARG HE . . 5.500 4.801 3.165 5.502 0.002 9 0 "[ . 1 . 2]" 1
371 1 28 ARG HA 1 29 ASP H . . 3.000 2.571 2.229 2.866 . 0 0 "[ . 1 . 2]" 1
372 1 28 ARG HA 1 30 TYR H . . 5.500 4.300 3.219 5.378 . 0 0 "[ . 1 . 2]" 1
373 1 28 ARG HB2 1 28 ARG HE . . 5.500 3.785 2.003 5.162 . 0 0 "[ . 1 . 2]" 1
374 1 28 ARG HB3 1 28 ARG HE . . 5.500 4.242 2.327 5.103 . 0 0 "[ . 1 . 2]" 1
375 1 29 ASP H 1 29 ASP HB2 . . 3.860 2.836 2.097 3.791 . 0 0 "[ . 1 . 2]" 1
376 1 29 ASP H 1 29 ASP HB3 . . 3.860 3.398 2.622 3.846 . 0 0 "[ . 1 . 2]" 1
377 1 29 ASP H 1 30 TYR H . . 3.680 2.484 1.905 3.435 . 0 0 "[ . 1 . 2]" 1
378 1 29 ASP H 1 30 TYR QB . . 5.340 4.141 3.230 5.323 . 0 0 "[ . 1 . 2]" 1
379 1 29 ASP H 1 30 TYR QD . . 5.500 4.311 2.023 5.470 . 0 0 "[ . 1 . 2]" 1
380 1 29 ASP QB 1 30 TYR H . . 4.310 3.041 1.991 4.100 . 0 0 "[ . 1 . 2]" 1
381 1 29 ASP HB2 1 30 TYR H . . 4.900 3.376 2.011 4.718 . 0 0 "[ . 1 . 2]" 1
382 1 29 ASP HB2 1 30 TYR QD . . 5.500 4.478 3.225 5.430 . 0 0 "[ . 1 . 2]" 1
383 1 29 ASP HB3 1 30 TYR H . . 4.900 3.582 2.333 4.712 . 0 0 "[ . 1 . 2]" 1
384 1 29 ASP HB3 1 30 TYR QD . . 5.500 4.338 2.327 5.489 . 0 0 "[ . 1 . 2]" 1
385 1 30 TYR H 1 30 TYR HB2 . . 4.130 2.553 1.973 3.616 . 0 0 "[ . 1 . 2]" 1
386 1 30 TYR H 1 30 TYR QB . . 3.620 2.402 1.956 3.347 . 0 0 "[ . 1 . 2]" 1
387 1 30 TYR H 1 30 TYR HB3 . . 4.130 3.400 2.078 3.994 . 0 0 "[ . 1 . 2]" 1
388 1 30 TYR H 1 30 TYR QD . . 4.770 3.323 2.054 4.314 . 0 0 "[ . 1 . 2]" 1
389 1 30 TYR H 1 31 ASN HA . . 5.500 4.902 4.217 5.430 . 0 0 "[ . 1 . 2]" 1
390 1 30 TYR HA 1 30 TYR QD . . 4.130 2.712 2.006 3.278 . 0 0 "[ . 1 . 2]" 1
391 1 30 TYR HA 1 30 TYR QE . . 5.500 4.582 4.252 5.098 . 0 0 "[ . 1 . 2]" 1
392 1 30 TYR HA 1 31 ASN H . . 3.500 2.678 2.187 3.587 0.087 9 0 "[ . 1 . 2]" 1
393 1 30 TYR HA 1 32 LYS H . . 5.500 4.550 3.189 5.486 . 0 0 "[ . 1 . 2]" 1
394 1 30 TYR QB 1 31 ASN H . . 3.960 3.318 1.868 3.944 . 0 0 "[ . 1 . 2]" 1
395 1 30 TYR QD 1 31 ASN H . . 5.500 4.048 2.415 4.967 . 0 0 "[ . 1 . 2]" 1
396 1 31 ASN H 1 32 LYS H . . 4.530 2.913 1.895 4.043 . 0 0 "[ . 1 . 2]" 1
397 1 31 ASN HA 1 32 LYS H . . 3.500 2.836 2.252 3.602 0.102 16 0 "[ . 1 . 2]" 1
398 1 31 ASN QB 1 32 LYS H . . 4.700 3.692 1.927 4.098 . 0 0 "[ . 1 . 2]" 1
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