NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384022 |
1k91   |
5205 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k91
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 408
_Distance_constraint_stats_list.Viol_count 607
_Distance_constraint_stats_list.Viol_total 1607.976
_Distance_constraint_stats_list.Viol_max 0.931
_Distance_constraint_stats_list.Viol_rms 0.0630
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.1325
_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 2 LYS 0.750 0.382 18 0 "[ . 1 . 2]"
1 3 PRO 1.181 0.079 14 0 "[ . 1 . 2]"
1 4 GLU 0.671 0.129 8 0 "[ . 1 . 2]"
1 5 HIS 5.712 0.335 9 0 "[ . 1 . 2]"
1 6 ILE 3.995 0.921 15 1 "[ . 1 + 2]"
1 7 PRO 1.265 0.055 7 0 "[ . 1 . 2]"
1 8 ASP 2.539 0.149 2 0 "[ . 1 . 2]"
1 9 PRO 7.516 0.490 13 0 "[ . 1 . 2]"
1 10 ASP 6.011 0.486 8 0 "[ . 1 . 2]"
1 11 ALA 2.113 0.315 18 0 "[ . 1 . 2]"
1 12 LYS 12.976 0.618 8 8 "[* .- +*1 ** .* *2]"
1 13 LYS 4.399 0.581 16 3 "[ .* 1 .+ -2]"
1 14 PRO 0.418 0.076 5 0 "[ . 1 . 2]"
1 15 GLU 0.064 0.027 2 0 "[ . 1 . 2]"
1 16 ASP 0.137 0.028 5 0 "[ . 1 . 2]"
1 17 TRP 0.659 0.139 3 0 "[ . 1 . 2]"
1 18 ASP 0.208 0.208 19 0 "[ . 1 . 2]"
1 19 GLU 2.672 0.619 19 2 "[ - . 1 . +2]"
1 20 GLU 9.748 0.619 19 2 "[ - . 1 . +2]"
1 21 MET 5.347 0.454 19 0 "[ . 1 . 2]"
1 22 ASP 0.182 0.028 11 0 "[ . 1 . 2]"
1 23 GLY 2.085 0.130 1 0 "[ . 1 . 2]"
1 24 GLU 5.733 0.838 13 3 "[-* . 1 + . 2]"
1 25 TRP 9.598 0.931 17 10 "[** ** * *.*+-*2]"
1 26 GLU 14.055 0.889 14 9 "[ ***-* 1 +.* * *]"
1 27 PRO 12.372 0.889 14 9 "[ ***-* 1 +.* * *]"
1 28 PRO 8.515 0.931 17 9 "[ * ** * *.*+-*2]"
1 29 VAL 1.346 0.052 6 0 "[ . 1 . 2]"
1 30 ILE 1.568 0.490 13 0 "[ . 1 . 2]"
1 31 GLN 0.746 0.090 18 0 "[ . 1 . 2]"
1 32 ASN 2.338 0.921 15 1 "[ . 1 + 2]"
1 33 PRO 0.138 0.031 16 0 "[ . 1 . 2]"
1 34 GLU 3.175 0.625 10 2 "[ . - + . 2]"
1 35 TYR 0.606 0.248 15 0 "[ . 1 . 2]"
1 36 LYS 1.193 0.134 1 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 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 2 LYS H 1 2 LYS QB . . 3.580 2.443 1.986 3.040 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS HG2 . . 3.990 3.024 2.148 3.736 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS HA 1 3 PRO HD2 . . 3.180 2.602 2.301 3.045 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 3 PRO HD3 . . 2.950 2.145 2.042 2.385 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 3 PRO HG3 . . 4.770 4.377 4.185 4.570 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS QB 1 2 LYS HD2 . . 2.940 2.483 2.215 3.322 0.382 18 0 "[ . 1 . 2]" 1
7 1 2 LYS QB 1 2 LYS HD3 . . 3.840 2.578 2.199 3.313 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS QB 1 3 PRO HD2 . . 3.220 2.847 2.031 3.152 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS QB 1 3 PRO HD3 . . 4.010 3.636 2.708 3.845 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS QB 1 32 ASN HD21 . . 3.460 2.805 2.452 3.005 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS QB 1 32 ASN HD22 . . 4.030 2.039 1.827 2.971 . 0 0 "[ . 1 . 2]" 1
12 1 2 LYS QB 1 35 TYR HA . . 3.790 3.361 2.369 3.729 . 0 0 "[ . 1 . 2]" 1
13 1 2 LYS QB 1 35 TYR QD . . 4.400 3.960 3.046 4.310 . 0 0 "[ . 1 . 2]" 1
14 1 2 LYS HD2 1 2 LYS HG2 . . 3.040 2.897 2.525 3.047 0.007 14 0 "[ . 1 . 2]" 1
15 1 3 PRO HA 1 4 GLU H . . 2.990 2.453 2.279 2.639 . 0 0 "[ . 1 . 2]" 1
16 1 3 PRO HB2 1 4 GLU H . . 2.830 2.441 2.154 2.758 . 0 0 "[ . 1 . 2]" 1
17 1 3 PRO HB2 1 5 HIS H . . 2.400 2.395 2.010 2.479 0.079 14 0 "[ . 1 . 2]" 1
18 1 3 PRO HB3 1 4 GLU H . . 3.110 3.119 3.054 3.139 0.029 20 0 "[ . 1 . 2]" 1
19 1 3 PRO HD2 1 6 ILE MD . . 5.260 3.612 2.715 4.287 . 0 0 "[ . 1 . 2]" 1
20 1 3 PRO HD2 1 32 ASN HD21 . . 4.990 3.271 2.210 4.569 . 0 0 "[ . 1 . 2]" 1
21 1 3 PRO HD2 1 32 ASN HD22 . . 5.070 3.297 2.142 4.402 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLU H 1 4 GLU HB2 . . 3.460 2.928 2.183 3.589 0.129 8 0 "[ . 1 . 2]" 1
23 1 4 GLU H 1 4 GLU HB3 . . 3.580 3.214 2.569 3.581 0.001 4 0 "[ . 1 . 2]" 1
24 1 4 GLU H 1 4 GLU QG . . 2.400 2.188 1.766 2.436 0.036 17 0 "[ . 1 . 2]" 1
25 1 4 GLU H 1 5 HIS H . . 3.600 2.730 2.406 2.987 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLU H 1 35 TYR QE . . 5.500 4.258 3.226 5.175 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLU HA 1 4 GLU QG . . 3.860 2.963 2.235 3.493 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLU HA 1 35 TYR QB . . 3.470 3.133 2.551 3.490 0.020 4 0 "[ . 1 . 2]" 1
29 1 4 GLU HA 1 35 TYR QD . . 4.290 2.784 2.254 3.142 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLU HA 1 35 TYR QE . . 5.500 3.240 2.692 3.803 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLU HB2 1 5 HIS H . . 3.930 3.167 2.449 3.934 0.004 15 0 "[ . 1 . 2]" 1
32 1 4 GLU HB3 1 5 HIS H . . 4.890 4.002 3.598 4.422 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLU HB3 1 35 TYR QE . . 4.760 3.802 3.000 4.730 . 0 0 "[ . 1 . 2]" 1
34 1 5 HIS H 1 5 HIS HB3 . . 3.640 3.849 3.637 3.975 0.335 9 0 "[ . 1 . 2]" 1
35 1 5 HIS HA 1 5 HIS HD2 . . 5.340 2.922 2.195 3.391 . 0 0 "[ . 1 . 2]" 1
36 1 5 HIS HA 1 6 ILE H . . 3.130 2.432 2.234 2.647 . 0 0 "[ . 1 . 2]" 1
37 1 5 HIS HA 1 31 GLN HA . . 3.670 3.431 2.707 3.676 0.006 14 0 "[ . 1 . 2]" 1
38 1 5 HIS HA 1 32 ASN H . . 3.670 2.721 2.238 3.275 . 0 0 "[ . 1 . 2]" 1
39 1 5 HIS HB2 1 6 ILE H . . 4.030 3.536 3.199 4.043 0.013 14 0 "[ . 1 . 2]" 1
40 1 5 HIS HB2 1 29 VAL QG . . 3.800 3.209 2.668 3.583 . 0 0 "[ . 1 . 2]" 1
41 1 5 HIS HB3 1 6 ILE H . . 4.940 2.604 2.370 3.163 . 0 0 "[ . 1 . 2]" 1
42 1 5 HIS HB3 1 29 VAL HB . . 3.810 2.693 2.271 3.098 . 0 0 "[ . 1 . 2]" 1
43 1 5 HIS HB3 1 29 VAL QG . . 4.270 2.976 2.460 3.448 . 0 0 "[ . 1 . 2]" 1
44 1 5 HIS HD2 1 29 VAL QG . . 4.820 4.200 3.078 4.657 . 0 0 "[ . 1 . 2]" 1
45 1 5 HIS HD2 1 31 GLN H . . 5.500 5.190 4.094 5.590 0.090 18 0 "[ . 1 . 2]" 1
46 1 5 HIS HD2 1 31 GLN HA . . 3.970 2.909 2.091 3.721 . 0 0 "[ . 1 . 2]" 1
47 1 5 HIS HD2 1 32 ASN H . . 5.500 3.692 2.597 4.672 . 0 0 "[ . 1 . 2]" 1
48 1 6 ILE H 1 6 ILE HB . . 2.570 2.452 2.279 2.569 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE H 1 6 ILE MD . . 4.400 4.356 4.146 4.420 0.020 3 0 "[ . 1 . 2]" 1
50 1 6 ILE H 1 6 ILE HG12 . . 4.050 3.978 3.407 4.476 0.426 14 0 "[ . 1 . 2]" 1
51 1 6 ILE H 1 6 ILE HG13 . . 3.840 3.236 2.877 3.732 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE H 1 29 VAL HB . . 5.150 3.509 3.240 3.811 . 0 0 "[ . 1 . 2]" 1
53 1 6 ILE H 1 29 VAL QG . . 4.440 4.012 3.727 4.172 . 0 0 "[ . 1 . 2]" 1
54 1 6 ILE H 1 30 ILE H . . 3.810 2.867 2.703 3.090 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE H 1 32 ASN H . . 4.470 3.881 3.462 4.440 . 0 0 "[ . 1 . 2]" 1
56 1 6 ILE HA 1 6 ILE MD . . 3.490 3.531 3.439 3.549 0.059 14 0 "[ . 1 . 2]" 1
57 1 6 ILE HA 1 7 PRO HD2 . . 3.390 2.811 2.526 2.964 . 0 0 "[ . 1 . 2]" 1
58 1 6 ILE HA 1 7 PRO HD3 . . 3.020 2.209 2.072 2.393 . 0 0 "[ . 1 . 2]" 1
59 1 6 ILE HA 1 7 PRO HG2 . . 4.910 4.762 4.622 4.872 . 0 0 "[ . 1 . 2]" 1
60 1 6 ILE HB 1 6 ILE MD . . 2.870 2.602 2.376 2.897 0.027 15 0 "[ . 1 . 2]" 1
61 1 6 ILE MD 1 6 ILE MG . . 3.410 1.970 1.929 2.076 . 0 0 "[ . 1 . 2]" 1
62 1 6 ILE MD 1 7 PRO HD2 . . 4.110 3.978 3.539 4.123 0.013 17 0 "[ . 1 . 2]" 1
63 1 6 ILE MD 1 7 PRO HD3 . . 4.550 4.573 4.560 4.585 0.035 17 0 "[ . 1 . 2]" 1
64 1 6 ILE MD 1 32 ASN H . . 5.420 5.028 4.683 5.298 . 0 0 "[ . 1 . 2]" 1
65 1 6 ILE MD 1 32 ASN HA . . 3.510 2.765 2.390 3.012 . 0 0 "[ . 1 . 2]" 1
66 1 6 ILE MD 1 32 ASN HB2 . . 3.610 3.552 2.994 4.531 0.921 15 1 "[ . 1 + 2]" 1
67 1 6 ILE MD 1 32 ASN HB3 . . 4.540 4.318 3.402 4.521 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE MD 1 32 ASN HD21 . . 4.680 3.499 2.688 4.342 . 0 0 "[ . 1 . 2]" 1
69 1 6 ILE MD 1 32 ASN HD22 . . 4.800 2.910 2.337 4.045 . 0 0 "[ . 1 . 2]" 1
70 1 6 ILE MD 1 33 PRO HB3 . . 5.470 5.439 5.217 5.468 . 0 0 "[ . 1 . 2]" 1
71 1 6 ILE MD 1 33 PRO HD2 . . 3.960 2.215 2.077 2.508 . 0 0 "[ . 1 . 2]" 1
72 1 6 ILE MD 1 33 PRO HD3 . . 3.530 3.361 2.842 3.547 0.017 1 0 "[ . 1 . 2]" 1
73 1 6 ILE MD 1 33 PRO QG . . 3.550 3.432 3.252 3.581 0.031 16 0 "[ . 1 . 2]" 1
74 1 6 ILE HG12 1 6 ILE MG . . 3.610 2.647 2.346 2.942 . 0 0 "[ . 1 . 2]" 1
75 1 6 ILE HG12 1 32 ASN HA . . 4.570 4.367 3.819 4.785 0.215 14 0 "[ . 1 . 2]" 1
76 1 6 ILE HG12 1 32 ASN HB2 . . 4.620 3.982 3.643 5.200 0.580 15 1 "[ . 1 + 2]" 1
77 1 6 ILE HG13 1 32 ASN HA . . 3.630 2.780 2.114 3.827 0.197 14 0 "[ . 1 . 2]" 1
78 1 6 ILE HG13 1 32 ASN HB2 . . 4.440 2.397 2.095 4.034 . 0 0 "[ . 1 . 2]" 1
79 1 7 PRO HA 1 8 ASP H . . 2.860 2.408 2.286 2.519 . 0 0 "[ . 1 . 2]" 1
80 1 7 PRO HA 1 8 ASP HB2 . . 5.110 4.410 4.092 4.672 . 0 0 "[ . 1 . 2]" 1
81 1 7 PRO HA 1 8 ASP HB3 . . 4.870 4.819 4.685 4.859 . 0 0 "[ . 1 . 2]" 1
82 1 7 PRO HA 1 29 VAL HA . . 3.020 2.207 1.995 2.570 . 0 0 "[ . 1 . 2]" 1
83 1 7 PRO HA 1 29 VAL HB . . 4.140 3.574 3.226 3.907 . 0 0 "[ . 1 . 2]" 1
84 1 7 PRO HA 1 29 VAL QG . . 3.840 2.154 2.055 2.303 . 0 0 "[ . 1 . 2]" 1
85 1 7 PRO HA 1 30 ILE H . . 4.470 3.701 3.509 3.934 . 0 0 "[ . 1 . 2]" 1
86 1 7 PRO HA 1 30 ILE MG . . 5.380 4.085 3.703 4.467 . 0 0 "[ . 1 . 2]" 1
87 1 7 PRO HB2 1 8 ASP H . . 2.450 2.489 2.475 2.505 0.055 7 0 "[ . 1 . 2]" 1
88 1 7 PRO HB3 1 8 ASP H . . 3.700 3.506 3.428 3.550 . 0 0 "[ . 1 . 2]" 1
89 1 8 ASP H 1 8 ASP HB2 . . 3.250 2.853 2.647 3.031 . 0 0 "[ . 1 . 2]" 1
90 1 8 ASP H 1 8 ASP HB3 . . 3.270 2.613 2.465 2.703 . 0 0 "[ . 1 . 2]" 1
91 1 8 ASP H 1 11 ALA MB . . 5.500 4.393 3.959 5.198 . 0 0 "[ . 1 . 2]" 1
92 1 8 ASP H 1 27 PRO HB2 . . 3.990 3.191 2.657 3.682 . 0 0 "[ . 1 . 2]" 1
93 1 8 ASP H 1 27 PRO HB3 . . 5.500 4.847 4.155 5.357 . 0 0 "[ . 1 . 2]" 1
94 1 8 ASP HA 1 9 PRO HD2 . . 3.080 2.246 2.110 2.628 . 0 0 "[ . 1 . 2]" 1
95 1 8 ASP HA 1 9 PRO HD3 . . 3.020 2.440 2.050 2.661 . 0 0 "[ . 1 . 2]" 1
96 1 8 ASP HA 1 9 PRO HG2 . . 4.700 4.445 4.331 4.589 . 0 0 "[ . 1 . 2]" 1
97 1 8 ASP HA 1 9 PRO HG3 . . 4.470 4.535 4.224 4.619 0.149 2 0 "[ . 1 . 2]" 1
98 1 8 ASP HA 1 10 ASP H . . 4.780 3.623 3.280 4.096 . 0 0 "[ . 1 . 2]" 1
99 1 8 ASP HA 1 11 ALA MB . . 5.500 4.455 4.257 4.684 . 0 0 "[ . 1 . 2]" 1
100 1 8 ASP HA 1 30 ILE HG12 . . 4.540 3.889 2.758 4.620 0.080 9 0 "[ . 1 . 2]" 1
101 1 8 ASP HA 1 30 ILE MG . . 3.300 2.607 2.298 2.857 . 0 0 "[ . 1 . 2]" 1
102 1 8 ASP HB2 1 11 ALA MB . . 3.880 3.669 3.427 3.911 0.031 11 0 "[ . 1 . 2]" 1
103 1 8 ASP HB2 1 28 PRO HD2 . . 4.750 3.648 3.105 4.239 . 0 0 "[ . 1 . 2]" 1
104 1 8 ASP HB2 1 30 ILE MG . . 3.110 2.493 2.130 2.764 . 0 0 "[ . 1 . 2]" 1
105 1 8 ASP HB3 1 11 ALA MB . . 3.280 2.452 2.211 3.116 . 0 0 "[ . 1 . 2]" 1
106 1 8 ASP HB3 1 27 PRO HB2 . . 4.140 2.872 2.334 3.315 . 0 0 "[ . 1 . 2]" 1
107 1 8 ASP HB3 1 28 PRO HB2 . . 4.110 3.774 2.842 4.109 . 0 0 "[ . 1 . 2]" 1
108 1 8 ASP HB3 1 28 PRO HD2 . . 4.160 2.332 2.029 2.820 . 0 0 "[ . 1 . 2]" 1
109 1 8 ASP HB3 1 28 PRO QG . . 3.460 2.747 2.275 3.479 0.019 3 0 "[ . 1 . 2]" 1
110 1 8 ASP HB3 1 30 ILE MG . . 4.080 3.901 3.498 4.103 0.023 12 0 "[ . 1 . 2]" 1
111 1 9 PRO HA 1 11 ALA H . . 5.250 4.348 3.636 4.860 . 0 0 "[ . 1 . 2]" 1
112 1 9 PRO HB3 1 10 ASP H . . 4.330 4.267 3.836 4.455 0.125 8 0 "[ . 1 . 2]" 1
113 1 9 PRO HD2 1 10 ASP H . . 4.810 2.398 1.868 2.597 . 0 0 "[ . 1 . 2]" 1
114 1 9 PRO HD2 1 30 ILE MG . . 3.900 3.758 3.343 4.390 0.490 13 0 "[ . 1 . 2]" 1
115 1 9 PRO HD3 1 10 ASP H . . 3.670 3.691 3.455 3.877 0.207 7 0 "[ . 1 . 2]" 1
116 1 9 PRO HG3 1 10 ASP H . . 3.820 4.024 3.808 4.306 0.486 8 0 "[ . 1 . 2]" 1
117 1 10 ASP H 1 10 ASP HB2 . . 3.900 2.560 2.200 2.776 . 0 0 "[ . 1 . 2]" 1
118 1 10 ASP H 1 10 ASP HB3 . . 3.220 2.718 2.252 3.637 0.417 8 0 "[ . 1 . 2]" 1
119 1 10 ASP H 1 11 ALA H . . 3.100 2.381 2.055 2.944 . 0 0 "[ . 1 . 2]" 1
120 1 10 ASP H 1 11 ALA HA . . 5.500 5.013 4.798 5.513 0.013 13 0 "[ . 1 . 2]" 1
121 1 10 ASP H 1 11 ALA MB . . 5.070 3.982 3.685 4.573 . 0 0 "[ . 1 . 2]" 1
122 1 10 ASP HB2 1 11 ALA H . . 4.700 3.895 3.261 4.234 . 0 0 "[ . 1 . 2]" 1
123 1 10 ASP HB3 1 11 ALA H . . 5.360 3.009 2.340 4.301 . 0 0 "[ . 1 . 2]" 1
124 1 11 ALA H 1 11 ALA MB . . 3.390 2.207 2.166 2.254 . 0 0 "[ . 1 . 2]" 1
125 1 11 ALA H 1 12 LYS H . . 4.700 4.569 4.254 4.682 . 0 0 "[ . 1 . 2]" 1
126 1 11 ALA HA 1 12 LYS H . . 2.440 2.219 2.070 2.422 . 0 0 "[ . 1 . 2]" 1
127 1 11 ALA HA 1 12 LYS HB3 . . 5.500 5.166 4.355 5.815 0.315 18 0 "[ . 1 . 2]" 1
128 1 11 ALA MB 1 12 LYS H . . 3.450 2.983 2.518 3.464 0.014 4 0 "[ . 1 . 2]" 1
129 1 11 ALA MB 1 25 TRP HH2 . . 3.850 2.288 2.050 2.554 . 0 0 "[ . 1 . 2]" 1
130 1 11 ALA MB 1 25 TRP HZ2 . . 3.860 3.089 2.324 3.854 . 0 0 "[ . 1 . 2]" 1
131 1 11 ALA MB 1 25 TRP HZ3 . . 5.500 4.172 3.110 4.636 . 0 0 "[ . 1 . 2]" 1
132 1 11 ALA MB 1 27 PRO HA . . 4.370 3.403 2.902 3.917 . 0 0 "[ . 1 . 2]" 1
133 1 11 ALA MB 1 27 PRO HB3 . . 3.680 2.680 2.144 3.435 . 0 0 "[ . 1 . 2]" 1
134 1 11 ALA MB 1 28 PRO HD2 . . 3.660 2.109 1.994 2.451 . 0 0 "[ . 1 . 2]" 1
135 1 11 ALA MB 1 28 PRO HD3 . . 4.070 2.726 2.351 3.074 . 0 0 "[ . 1 . 2]" 1
136 1 11 ALA MB 1 28 PRO QG . . 3.740 2.612 2.308 2.985 . 0 0 "[ . 1 . 2]" 1
137 1 12 LYS H 1 12 LYS HB3 . . 3.210 3.352 2.390 3.828 0.618 8 6 "[* .- +*1 ** . 2]" 1
138 1 12 LYS H 1 12 LYS QG . . 4.110 3.155 2.037 4.146 0.036 16 0 "[ . 1 . 2]" 1
139 1 12 LYS H 1 13 LYS H . . 5.110 4.390 4.208 4.685 . 0 0 "[ . 1 . 2]" 1
140 1 12 LYS H 1 25 TRP HZ2 . . 5.500 4.592 3.699 5.562 0.062 18 0 "[ . 1 . 2]" 1
141 1 12 LYS HA 1 12 LYS QG . . 3.780 2.786 2.210 3.546 . 0 0 "[ . 1 . 2]" 1
142 1 12 LYS HA 1 13 LYS H . . 2.750 2.283 2.104 2.438 . 0 0 "[ . 1 . 2]" 1
143 1 12 LYS HA 1 13 LYS QB . . 5.240 4.388 4.167 4.618 . 0 0 "[ . 1 . 2]" 1
144 1 12 LYS HA 1 13 LYS QG . . 5.500 4.449 4.005 5.098 . 0 0 "[ . 1 . 2]" 1
145 1 12 LYS HA 1 25 TRP HH2 . . 4.610 3.175 2.452 3.960 . 0 0 "[ . 1 . 2]" 1
146 1 12 LYS HB2 1 12 LYS QD . . 3.840 2.745 2.161 3.591 . 0 0 "[ . 1 . 2]" 1
147 1 12 LYS HB2 1 12 LYS QE . . 3.900 3.476 2.073 4.321 0.421 16 0 "[ . 1 . 2]" 1
148 1 12 LYS HB2 1 13 LYS H . . 3.830 3.762 2.704 4.411 0.581 16 3 "[ .* 1 .+ -2]" 1
149 1 12 LYS HB3 1 12 LYS QG . . 2.780 2.343 2.048 2.575 . 0 0 "[ . 1 . 2]" 1
150 1 12 LYS HB3 1 13 LYS H . . 4.750 3.532 2.709 4.366 . 0 0 "[ . 1 . 2]" 1
151 1 12 LYS QG 1 13 LYS H . . 4.900 3.836 2.144 4.551 . 0 0 "[ . 1 . 2]" 1
152 1 13 LYS H 1 13 LYS QB . . 3.180 2.322 2.150 2.522 . 0 0 "[ . 1 . 2]" 1
153 1 13 LYS H 1 13 LYS QG . . 3.340 2.643 2.191 3.203 . 0 0 "[ . 1 . 2]" 1
154 1 13 LYS H 1 25 TRP HH2 . . 5.500 3.738 3.311 4.047 . 0 0 "[ . 1 . 2]" 1
155 1 13 LYS H 1 25 TRP HZ3 . . 5.500 2.489 2.484 2.494 . 0 0 "[ . 1 . 2]" 1
156 1 13 LYS HA 1 13 LYS QG . . 3.830 2.966 2.112 3.371 . 0 0 "[ . 1 . 2]" 1
157 1 13 LYS HA 1 14 PRO HD2 . . 3.080 2.785 2.297 3.093 0.013 5 0 "[ . 1 . 2]" 1
158 1 13 LYS HA 1 14 PRO HD3 . . 3.070 2.118 1.987 2.291 . 0 0 "[ . 1 . 2]" 1
159 1 13 LYS HA 1 25 TRP HE1 . . 5.410 4.148 3.455 4.719 . 0 0 "[ . 1 . 2]" 1
160 1 13 LYS HA 1 25 TRP HZ2 . . 5.060 3.822 3.429 4.509 . 0 0 "[ . 1 . 2]" 1
161 1 13 LYS QB 1 13 LYS QD . . 3.500 2.222 2.051 2.426 . 0 0 "[ . 1 . 2]" 1
162 1 13 LYS QB 1 13 LYS HE2 . . 4.220 3.391 1.950 3.842 . 0 0 "[ . 1 . 2]" 1
163 1 13 LYS QB 1 13 LYS HE3 . . 4.760 3.185 2.049 4.188 . 0 0 "[ . 1 . 2]" 1
164 1 13 LYS QB 1 14 PRO HD2 . . 3.800 2.565 2.126 3.564 . 0 0 "[ . 1 . 2]" 1
165 1 13 LYS QB 1 17 TRP QB . . 3.960 3.392 2.878 3.702 . 0 0 "[ . 1 . 2]" 1
166 1 13 LYS QD 1 17 TRP HD1 . . 4.490 3.401 2.206 4.385 . 0 0 "[ . 1 . 2]" 1
167 1 13 LYS HE2 1 17 TRP HD1 . . 5.180 3.861 2.181 5.172 . 0 0 "[ . 1 . 2]" 1
168 1 13 LYS HE3 1 17 TRP HD1 . . 4.930 4.123 1.986 5.069 0.139 3 0 "[ . 1 . 2]" 1
169 1 13 LYS QG 1 14 PRO HD2 . . 3.870 3.342 2.252 3.759 . 0 0 "[ . 1 . 2]" 1
170 1 13 LYS QG 1 14 PRO HD3 . . 5.500 4.071 2.991 4.427 . 0 0 "[ . 1 . 2]" 1
171 1 13 LYS QG 1 17 TRP QB . . 4.920 3.765 2.768 4.169 . 0 0 "[ . 1 . 2]" 1
172 1 13 LYS QG 1 25 TRP HZ3 . . 5.500 4.268 3.060 5.003 . 0 0 "[ . 1 . 2]" 1
173 1 14 PRO HA 1 15 GLU H . . 2.710 2.258 2.177 2.453 . 0 0 "[ . 1 . 2]" 1
174 1 14 PRO HA 1 15 GLU QB . . 4.180 4.017 3.917 4.079 . 0 0 "[ . 1 . 2]" 1
175 1 14 PRO HA 1 16 ASP H . . 4.280 3.696 3.410 3.891 . 0 0 "[ . 1 . 2]" 1
176 1 14 PRO HB2 1 16 ASP H . . 2.640 2.561 2.314 2.668 0.028 5 0 "[ . 1 . 2]" 1
177 1 14 PRO HB2 1 17 TRP H . . 3.700 2.526 2.299 2.816 . 0 0 "[ . 1 . 2]" 1
178 1 14 PRO HB2 1 17 TRP QB . . 3.210 2.436 2.279 2.647 . 0 0 "[ . 1 . 2]" 1
179 1 14 PRO HB3 1 15 GLU H . . 4.130 3.210 2.729 3.668 . 0 0 "[ . 1 . 2]" 1
180 1 14 PRO HB3 1 17 TRP H . . 5.380 4.185 3.933 4.500 . 0 0 "[ . 1 . 2]" 1
181 1 14 PRO HB3 1 17 TRP HE3 . . 5.210 4.547 4.191 4.773 . 0 0 "[ . 1 . 2]" 1
182 1 14 PRO HD2 1 25 TRP HE1 . . 4.980 4.349 3.868 4.855 . 0 0 "[ . 1 . 2]" 1
183 1 14 PRO HD3 1 17 TRP HE3 . . 5.090 4.379 3.815 4.876 . 0 0 "[ . 1 . 2]" 1
184 1 14 PRO HD3 1 25 TRP HE1 . . 4.270 3.031 2.649 3.392 . 0 0 "[ . 1 . 2]" 1
185 1 14 PRO HD3 1 25 TRP HZ2 . . 5.460 3.869 3.181 4.348 . 0 0 "[ . 1 . 2]" 1
186 1 14 PRO HG2 1 17 TRP H . . 5.180 4.176 3.951 4.408 . 0 0 "[ . 1 . 2]" 1
187 1 14 PRO HG2 1 17 TRP QB . . 3.090 2.624 2.342 2.936 . 0 0 "[ . 1 . 2]" 1
188 1 14 PRO HG2 1 17 TRP HE3 . . 4.140 2.115 2.050 2.257 . 0 0 "[ . 1 . 2]" 1
189 1 14 PRO HG3 1 17 TRP H . . 5.500 5.342 5.145 5.576 0.076 5 0 "[ . 1 . 2]" 1
190 1 14 PRO HG3 1 17 TRP QB . . 4.100 3.963 3.816 4.028 . 0 0 "[ . 1 . 2]" 1
191 1 14 PRO HG3 1 17 TRP HE3 . . 3.750 3.747 3.728 3.765 0.015 8 0 "[ . 1 . 2]" 1
192 1 14 PRO HG3 1 17 TRP HZ3 . . 5.130 4.924 4.659 5.097 . 0 0 "[ . 1 . 2]" 1
193 1 14 PRO HG3 1 25 TRP HE1 . . 5.500 3.713 3.159 4.327 . 0 0 "[ . 1 . 2]" 1
194 1 15 GLU H 1 15 GLU QB . . 3.160 2.050 1.978 2.225 . 0 0 "[ . 1 . 2]" 1
195 1 15 GLU H 1 15 GLU QG . . 3.790 3.310 2.360 3.817 0.027 2 0 "[ . 1 . 2]" 1
196 1 15 GLU H 1 16 ASP H . . 3.540 2.345 1.854 2.785 . 0 0 "[ . 1 . 2]" 1
197 1 15 GLU HA 1 16 ASP HA . . 5.080 4.770 4.642 4.908 . 0 0 "[ . 1 . 2]" 1
198 1 15 GLU HA 1 17 TRP H . . 4.880 3.806 3.617 4.080 . 0 0 "[ . 1 . 2]" 1
199 1 15 GLU QB 1 16 ASP H . . 3.840 2.917 2.336 3.598 . 0 0 "[ . 1 . 2]" 1
200 1 15 GLU QG 1 16 ASP H . . 5.220 4.203 2.724 4.762 . 0 0 "[ . 1 . 2]" 1
201 1 16 ASP H 1 16 ASP HB2 . . 3.860 2.563 2.076 3.612 . 0 0 "[ . 1 . 2]" 1
202 1 16 ASP H 1 16 ASP HB3 . . 3.530 3.079 2.422 3.540 0.010 6 0 "[ . 1 . 2]" 1
203 1 16 ASP H 1 17 TRP H . . 3.410 2.736 2.196 3.363 . 0 0 "[ . 1 . 2]" 1
204 1 16 ASP HA 1 16 ASP HB3 . . 3.050 2.720 2.307 3.050 . 0 0 "[ . 1 . 2]" 1
205 1 17 TRP H 1 17 TRP QB . . 3.040 2.197 2.083 2.389 . 0 0 "[ . 1 . 2]" 1
206 1 17 TRP H 1 17 TRP HD1 . . 5.500 4.997 4.764 5.135 . 0 0 "[ . 1 . 2]" 1
207 1 17 TRP H 1 17 TRP HE3 . . 4.860 4.449 4.421 4.462 . 0 0 "[ . 1 . 2]" 1
208 1 17 TRP HA 1 17 TRP HE3 . . 3.460 2.232 2.022 2.524 . 0 0 "[ . 1 . 2]" 1
209 1 17 TRP HA 1 18 ASP H . . 2.780 2.264 2.115 2.538 . 0 0 "[ . 1 . 2]" 1
210 1 17 TRP QB 1 17 TRP HD1 . . 3.620 2.489 2.435 2.588 . 0 0 "[ . 1 . 2]" 1
211 1 17 TRP QB 1 17 TRP HE3 . . 3.550 2.910 2.790 3.060 . 0 0 "[ . 1 . 2]" 1
212 1 17 TRP QB 1 18 ASP H . . 4.800 3.596 3.173 3.977 . 0 0 "[ . 1 . 2]" 1
213 1 17 TRP HD1 1 18 ASP H . . 4.990 4.273 3.372 4.969 . 0 0 "[ . 1 . 2]" 1
214 1 17 TRP HD1 1 18 ASP HA . . 5.230 5.080 4.492 5.227 . 0 0 "[ . 1 . 2]" 1
215 1 17 TRP HD1 1 19 GLU H . . 4.240 3.655 3.017 4.048 . 0 0 "[ . 1 . 2]" 1
216 1 17 TRP HD1 1 19 GLU HA . . 4.180 3.847 3.397 4.172 . 0 0 "[ . 1 . 2]" 1
217 1 17 TRP HD1 1 19 GLU HB2 . . 4.870 4.062 2.271 4.854 . 0 0 "[ . 1 . 2]" 1
218 1 17 TRP HD1 1 19 GLU HB3 . . 4.940 4.686 3.959 4.925 . 0 0 "[ . 1 . 2]" 1
219 1 17 TRP HD1 1 19 GLU QG . . 4.300 2.589 1.978 4.309 0.009 19 0 "[ . 1 . 2]" 1
220 1 17 TRP HD1 1 25 TRP H . . 5.280 4.753 4.072 5.230 . 0 0 "[ . 1 . 2]" 1
221 1 17 TRP HD1 1 25 TRP QB . . 4.410 3.794 3.399 4.068 . 0 0 "[ . 1 . 2]" 1
222 1 17 TRP HE1 1 19 GLU HA . . 3.570 3.022 2.473 3.431 . 0 0 "[ . 1 . 2]" 1
223 1 17 TRP HE1 1 19 GLU QG . . 4.420 2.743 2.155 3.901 . 0 0 "[ . 1 . 2]" 1
224 1 17 TRP HE1 1 22 ASP HB3 . . 4.620 3.870 3.284 4.411 . 0 0 "[ . 1 . 2]" 1
225 1 17 TRP HE1 1 24 GLU HA . . 4.370 3.736 3.331 4.322 . 0 0 "[ . 1 . 2]" 1
226 1 17 TRP HE1 1 25 TRP H . . 4.250 3.090 2.632 3.676 . 0 0 "[ . 1 . 2]" 1
227 1 17 TRP HE1 1 25 TRP HA . . 5.390 4.146 3.764 4.756 . 0 0 "[ . 1 . 2]" 1
228 1 17 TRP HE1 1 25 TRP QB . . 5.430 3.031 2.735 3.286 . 0 0 "[ . 1 . 2]" 1
229 1 17 TRP HE3 1 18 ASP H . . 5.050 3.479 3.150 3.847 . 0 0 "[ . 1 . 2]" 1
230 1 17 TRP HE3 1 25 TRP HE1 . . 5.500 5.246 4.679 5.559 0.059 1 0 "[ . 1 . 2]" 1
231 1 17 TRP HH2 1 22 ASP HB2 . . 4.030 3.884 3.497 4.039 0.009 20 0 "[ . 1 . 2]" 1
232 1 17 TRP HH2 1 22 ASP HB3 . . 4.290 3.187 2.652 3.626 . 0 0 "[ . 1 . 2]" 1
233 1 17 TRP HH2 1 25 TRP HA . . 3.820 3.713 3.379 3.819 . 0 0 "[ . 1 . 2]" 1
234 1 17 TRP HZ2 1 22 ASP HB2 . . 4.470 4.129 3.979 4.472 0.002 17 0 "[ . 1 . 2]" 1
235 1 17 TRP HZ2 1 25 TRP HA . . 5.500 2.657 2.427 3.163 . 0 0 "[ . 1 . 2]" 1
236 1 17 TRP HZ3 1 25 TRP HE1 . . 5.500 4.923 4.410 5.517 0.017 9 0 "[ . 1 . 2]" 1
237 1 18 ASP H 1 18 ASP QB . . 3.210 2.455 2.013 2.752 . 0 0 "[ . 1 . 2]" 1
238 1 18 ASP HA 1 19 GLU H . . 2.910 2.331 2.173 2.532 . 0 0 "[ . 1 . 2]" 1
239 1 18 ASP HA 1 19 GLU HA . . 4.850 4.573 4.486 4.662 . 0 0 "[ . 1 . 2]" 1
240 1 18 ASP HA 1 20 GLU H . . 4.750 3.388 3.105 3.750 . 0 0 "[ . 1 . 2]" 1
241 1 18 ASP QB 1 20 GLU H . . 4.110 3.449 2.816 3.916 . 0 0 "[ . 1 . 2]" 1
242 1 18 ASP QB 1 21 MET H . . 5.020 2.775 2.382 3.267 . 0 0 "[ . 1 . 2]" 1
243 1 18 ASP QB 1 21 MET HB2 . . 2.980 2.025 1.934 2.360 . 0 0 "[ . 1 . 2]" 1
244 1 18 ASP QB 1 21 MET HB3 . . 3.660 3.307 2.501 3.516 . 0 0 "[ . 1 . 2]" 1
245 1 18 ASP QB 1 21 MET HG2 . . 4.120 3.418 2.508 4.328 0.208 19 0 "[ . 1 . 2]" 1
246 1 18 ASP QB 1 22 ASP H . . 4.510 3.046 2.408 3.604 . 0 0 "[ . 1 . 2]" 1
247 1 19 GLU H 1 19 GLU HB2 . . 3.460 2.436 2.106 2.664 . 0 0 "[ . 1 . 2]" 1
248 1 19 GLU H 1 19 GLU HB3 . . 3.890 3.313 2.370 3.682 . 0 0 "[ . 1 . 2]" 1
249 1 19 GLU H 1 19 GLU QG . . 4.240 2.795 2.015 4.006 . 0 0 "[ . 1 . 2]" 1
250 1 19 GLU H 1 20 GLU H . . 3.580 2.799 2.619 3.006 . 0 0 "[ . 1 . 2]" 1
251 1 19 GLU HA 1 19 GLU QG . . 3.610 2.368 2.202 2.549 . 0 0 "[ . 1 . 2]" 1
252 1 19 GLU HA 1 20 GLU HA . . 4.730 4.703 4.578 4.729 . 0 0 "[ . 1 . 2]" 1
253 1 19 GLU HA 1 21 MET H . . 4.900 3.826 3.565 4.382 . 0 0 "[ . 1 . 2]" 1
254 1 19 GLU HA 1 22 ASP HB3 . . 5.410 4.192 3.566 4.878 . 0 0 "[ . 1 . 2]" 1
255 1 19 GLU HA 1 23 GLY H . . 3.650 2.512 2.150 3.282 . 0 0 "[ . 1 . 2]" 1
256 1 19 GLU HB2 1 20 GLU H . . 3.740 3.528 2.795 4.359 0.619 19 2 "[ - . 1 . +2]" 1
257 1 20 GLU H 1 20 GLU HB2 . . 3.010 2.222 1.991 2.409 . 0 0 "[ . 1 . 2]" 1
258 1 20 GLU H 1 20 GLU HB3 . . 2.680 2.827 2.550 3.048 0.368 7 0 "[ . 1 . 2]" 1
259 1 20 GLU H 1 20 GLU HG3 . . 4.530 4.268 4.045 4.495 . 0 0 "[ . 1 . 2]" 1
260 1 20 GLU H 1 21 MET H . . 3.350 2.367 2.086 2.552 . 0 0 "[ . 1 . 2]" 1
261 1 20 GLU H 1 22 ASP H . . 4.340 4.196 3.837 4.343 0.003 19 0 "[ . 1 . 2]" 1
262 1 20 GLU HA 1 20 GLU HG3 . . 4.010 2.978 2.178 3.646 . 0 0 "[ . 1 . 2]" 1
263 1 20 GLU HB2 1 21 MET H . . 3.720 3.873 3.458 3.990 0.270 16 0 "[ . 1 . 2]" 1
264 1 20 GLU HB3 1 21 MET H . . 4.340 3.358 2.632 3.689 . 0 0 "[ . 1 . 2]" 1
265 1 21 MET H 1 21 MET HB2 . . 3.460 2.429 2.302 2.675 . 0 0 "[ . 1 . 2]" 1
266 1 21 MET H 1 21 MET HB3 . . 3.980 3.570 2.906 3.754 . 0 0 "[ . 1 . 2]" 1
267 1 21 MET H 1 21 MET HG2 . . 5.500 3.639 2.560 4.370 . 0 0 "[ . 1 . 2]" 1
268 1 21 MET H 1 21 MET HG3 . . 4.160 3.972 3.144 4.614 0.454 19 0 "[ . 1 . 2]" 1
269 1 21 MET H 1 22 ASP H . . 2.990 2.280 1.872 2.694 . 0 0 "[ . 1 . 2]" 1
270 1 21 MET H 1 23 GLY H . . 4.090 3.897 3.007 4.090 . 0 0 "[ . 1 . 2]" 1
271 1 21 MET HA 1 21 MET HG2 . . 4.240 2.872 2.175 3.677 . 0 0 "[ . 1 . 2]" 1
272 1 21 MET HA 1 21 MET HG3 . . 4.150 3.263 2.325 3.853 . 0 0 "[ . 1 . 2]" 1
273 1 21 MET HB2 1 22 ASP H . . 3.360 2.475 2.139 3.355 . 0 0 "[ . 1 . 2]" 1
274 1 21 MET HB3 1 22 ASP H . . 3.180 3.107 2.457 3.208 0.028 11 0 "[ . 1 . 2]" 1
275 1 21 MET HB3 1 22 ASP HA . . 4.070 4.007 3.787 4.077 0.007 4 0 "[ . 1 . 2]" 1
276 1 21 MET ME 1 22 ASP H . . 5.500 4.927 3.960 5.340 . 0 0 "[ . 1 . 2]" 1
277 1 21 MET HG3 1 22 ASP H . . 5.300 4.728 4.370 5.281 . 0 0 "[ . 1 . 2]" 1
278 1 22 ASP H 1 22 ASP HB2 . . 2.980 2.464 2.221 2.805 . 0 0 "[ . 1 . 2]" 1
279 1 22 ASP H 1 22 ASP HB3 . . 3.180 2.885 2.582 3.142 . 0 0 "[ . 1 . 2]" 1
280 1 22 ASP H 1 23 GLY H . . 3.230 2.614 2.139 3.005 . 0 0 "[ . 1 . 2]" 1
281 1 22 ASP HB3 1 23 GLY H . . 5.430 2.524 1.949 3.625 . 0 0 "[ . 1 . 2]" 1
282 1 23 GLY H 1 23 GLY HA3 . . 2.950 2.974 2.888 3.012 0.062 7 0 "[ . 1 . 2]" 1
283 1 23 GLY H 1 24 GLU H . . 4.880 4.487 4.254 4.671 . 0 0 "[ . 1 . 2]" 1
284 1 23 GLY HA2 1 24 GLU H . . 3.060 3.104 2.842 3.190 0.130 1 0 "[ . 1 . 2]" 1
285 1 23 GLY HA3 1 24 GLU H . . 3.170 2.261 2.087 2.422 . 0 0 "[ . 1 . 2]" 1
286 1 23 GLY HA3 1 24 GLU HA . . 5.500 4.516 4.328 4.617 . 0 0 "[ . 1 . 2]" 1
287 1 24 GLU H 1 24 GLU HB2 . . 2.460 2.176 1.984 3.298 0.838 13 2 "[- . 1 + . 2]" 1
288 1 24 GLU H 1 24 GLU HB3 . . 3.260 3.147 2.011 3.292 0.032 9 0 "[ . 1 . 2]" 1
289 1 24 GLU H 1 24 GLU HG2 . . 4.360 4.030 2.278 4.353 . 0 0 "[ . 1 . 2]" 1
290 1 24 GLU H 1 24 GLU HG3 . . 3.470 3.453 2.729 4.250 0.780 1 2 "[+- . 1 . 2]" 1
291 1 24 GLU H 1 25 TRP H . . 5.500 4.428 4.013 4.612 . 0 0 "[ . 1 . 2]" 1
292 1 24 GLU HA 1 24 GLU HG3 . . 4.150 2.725 2.339 3.737 . 0 0 "[ . 1 . 2]" 1
293 1 24 GLU HA 1 25 TRP H . . 2.770 2.146 2.054 2.261 . 0 0 "[ . 1 . 2]" 1
294 1 24 GLU HB3 1 25 TRP H . . 3.970 3.800 3.404 4.570 0.600 1 1 "[+ . 1 . 2]" 1
295 1 24 GLU HG2 1 25 TRP H . . 5.380 3.793 3.331 4.924 . 0 0 "[ . 1 . 2]" 1
296 1 25 TRP H 1 25 TRP QB . . 3.190 2.203 2.058 2.341 . 0 0 "[ . 1 . 2]" 1
297 1 25 TRP HA 1 26 GLU H . . 2.710 2.362 2.171 2.577 . 0 0 "[ . 1 . 2]" 1
298 1 25 TRP HA 1 26 GLU HA . . 5.140 4.526 4.453 4.599 . 0 0 "[ . 1 . 2]" 1
299 1 25 TRP QB 1 25 TRP HZ3 . . 4.950 4.704 4.631 4.737 . 0 0 "[ . 1 . 2]" 1
300 1 25 TRP QB 1 26 GLU H . . 5.500 3.532 3.286 3.849 . 0 0 "[ . 1 . 2]" 1
301 1 25 TRP HE1 1 27 PRO HA . . 5.500 4.379 3.863 4.847 . 0 0 "[ . 1 . 2]" 1
302 1 25 TRP HE1 1 28 PRO HD3 . . 5.500 4.697 4.179 5.197 . 0 0 "[ . 1 . 2]" 1
303 1 25 TRP HE1 1 28 PRO QG . . 5.430 5.804 4.903 6.361 0.931 17 9 "[ * ** * *.*+-*2]" 1
304 1 25 TRP HH2 1 27 PRO HA . . 4.070 3.117 2.742 3.438 . 0 0 "[ . 1 . 2]" 1
305 1 25 TRP HH2 1 27 PRO HB2 . . 5.130 4.112 3.913 4.467 . 0 0 "[ . 1 . 2]" 1
306 1 25 TRP HH2 1 27 PRO HB3 . . 4.130 2.658 2.328 2.988 . 0 0 "[ . 1 . 2]" 1
307 1 25 TRP HH2 1 27 PRO HG3 . . 5.220 4.580 3.162 5.170 . 0 0 "[ . 1 . 2]" 1
308 1 25 TRP HH2 1 28 PRO HD2 . . 5.500 3.773 3.330 4.487 . 0 0 "[ . 1 . 2]" 1
309 1 25 TRP HZ2 1 27 PRO HA . . 4.000 2.870 2.402 3.127 . 0 0 "[ . 1 . 2]" 1
310 1 25 TRP HZ2 1 27 PRO HB3 . . 4.960 4.082 3.357 4.649 . 0 0 "[ . 1 . 2]" 1
311 1 25 TRP HZ2 1 28 PRO HD2 . . 4.630 3.996 3.403 4.571 . 0 0 "[ . 1 . 2]" 1
312 1 25 TRP HZ2 1 28 PRO HD3 . . 4.040 2.767 2.449 3.047 . 0 0 "[ . 1 . 2]" 1
313 1 25 TRP HZ2 1 28 PRO QG . . 5.500 4.195 3.777 4.566 . 0 0 "[ . 1 . 2]" 1
314 1 25 TRP HZ3 1 27 PRO HB3 . . 4.720 3.298 2.662 4.001 . 0 0 "[ . 1 . 2]" 1
315 1 25 TRP HZ3 1 27 PRO HD3 . . 4.760 3.936 3.269 4.744 . 0 0 "[ . 1 . 2]" 1
316 1 25 TRP HZ3 1 27 PRO HG3 . . 4.430 4.010 3.042 4.417 . 0 0 "[ . 1 . 2]" 1
317 1 26 GLU H 1 26 GLU HB2 . . 4.130 3.267 2.530 4.027 . 0 0 "[ . 1 . 2]" 1
318 1 26 GLU H 1 26 GLU HB3 . . 3.600 3.343 2.641 3.867 0.267 14 0 "[ . 1 . 2]" 1
319 1 26 GLU H 1 26 GLU QG . . 4.270 3.197 2.166 4.230 . 0 0 "[ . 1 . 2]" 1
320 1 26 GLU HA 1 26 GLU QG . . 3.700 2.777 2.236 3.348 . 0 0 "[ . 1 . 2]" 1
321 1 26 GLU HA 1 27 PRO HD2 . . 2.940 2.381 2.128 2.660 . 0 0 "[ . 1 . 2]" 1
322 1 26 GLU HA 1 27 PRO HD3 . . 2.940 2.260 2.025 2.407 . 0 0 "[ . 1 . 2]" 1
323 1 26 GLU HA 1 27 PRO HG2 . . 4.750 4.516 4.346 4.721 . 0 0 "[ . 1 . 2]" 1
324 1 26 GLU HA 1 27 PRO HG3 . . 4.640 4.462 4.204 4.611 . 0 0 "[ . 1 . 2]" 1
325 1 26 GLU HB2 1 27 PRO HD2 . . 3.770 3.603 2.336 4.339 0.569 2 8 "[ +**-* 1 *. * *]" 1
326 1 26 GLU HB2 1 27 PRO HD3 . . 4.160 4.400 3.471 5.049 0.889 14 9 "[ ***** 1 +.- * *]" 1
327 1 26 GLU HB3 1 27 PRO HD2 . . 4.340 3.575 2.757 4.340 0.000 1 0 "[ . 1 . 2]" 1
328 1 26 GLU QG 1 27 PRO HD2 . . 3.720 3.327 2.070 3.743 0.023 2 0 "[ . 1 . 2]" 1
329 1 26 GLU QG 1 27 PRO HD3 . . 4.580 4.185 3.288 4.579 . 0 0 "[ . 1 . 2]" 1
330 1 27 PRO HA 1 28 PRO HD2 . . 3.080 2.790 2.595 3.053 . 0 0 "[ . 1 . 2]" 1
331 1 27 PRO HA 1 28 PRO HD3 . . 2.620 2.210 2.020 2.376 . 0 0 "[ . 1 . 2]" 1
332 1 27 PRO HB2 1 28 PRO HD2 . . 3.760 2.370 2.190 2.667 . 0 0 "[ . 1 . 2]" 1
333 1 27 PRO HB2 1 28 PRO HD3 . . 3.880 3.524 3.257 3.878 . 0 0 "[ . 1 . 2]" 1
334 1 27 PRO HB3 1 28 PRO HD2 . . 3.840 2.934 2.337 3.387 . 0 0 "[ . 1 . 2]" 1
335 1 27 PRO HB3 1 28 PRO HD3 . . 3.580 3.556 3.444 3.588 0.008 11 0 "[ . 1 . 2]" 1
336 1 28 PRO HA 1 29 VAL H . . 2.790 2.643 2.569 2.780 . 0 0 "[ . 1 . 2]" 1
337 1 28 PRO HA 1 29 VAL QG . . 4.140 3.182 3.022 3.538 . 0 0 "[ . 1 . 2]" 1
338 1 28 PRO HB2 1 29 VAL H . . 3.350 2.313 2.088 2.763 . 0 0 "[ . 1 . 2]" 1
339 1 28 PRO HB2 1 29 VAL QG . . 4.540 3.800 3.593 4.063 . 0 0 "[ . 1 . 2]" 1
340 1 28 PRO HB3 1 29 VAL H . . 3.160 3.045 2.588 3.186 0.026 6 0 "[ . 1 . 2]" 1
341 1 29 VAL H 1 29 VAL HB . . 3.580 3.603 3.598 3.608 0.028 8 0 "[ . 1 . 2]" 1
342 1 29 VAL H 1 29 VAL QG . . 3.500 2.128 2.027 2.325 . 0 0 "[ . 1 . 2]" 1
343 1 29 VAL HA 1 30 ILE H . . 2.850 2.479 2.334 2.619 . 0 0 "[ . 1 . 2]" 1
344 1 29 VAL HB 1 30 ILE H . . 3.700 2.188 2.032 2.352 . 0 0 "[ . 1 . 2]" 1
345 1 29 VAL HB 1 30 ILE MG . . 4.280 4.314 4.297 4.332 0.052 6 0 "[ . 1 . 2]" 1
346 1 29 VAL QG 1 30 ILE H . . 4.240 3.077 2.961 3.198 . 0 0 "[ . 1 . 2]" 1
347 1 29 VAL QG 1 31 GLN H . . 5.500 4.927 4.613 5.521 0.021 2 0 "[ . 1 . 2]" 1
348 1 30 ILE H 1 30 ILE HB . . 3.990 3.836 3.779 3.894 . 0 0 "[ . 1 . 2]" 1
349 1 30 ILE H 1 30 ILE HG12 . . 4.060 3.113 2.557 3.663 . 0 0 "[ . 1 . 2]" 1
350 1 30 ILE H 1 30 ILE HG13 . . 3.660 2.857 2.352 3.519 . 0 0 "[ . 1 . 2]" 1
351 1 30 ILE H 1 30 ILE MG . . 3.760 2.774 2.602 2.902 . 0 0 "[ . 1 . 2]" 1
352 1 30 ILE H 1 31 GLN H . . 4.260 4.248 4.212 4.265 0.005 15 0 "[ . 1 . 2]" 1
353 1 30 ILE HA 1 30 ILE HB . . 2.970 2.363 2.291 2.399 . 0 0 "[ . 1 . 2]" 1
354 1 30 ILE HA 1 30 ILE MG . . 3.460 2.499 2.404 2.622 . 0 0 "[ . 1 . 2]" 1
355 1 30 ILE HA 1 31 GLN H . . 2.930 2.276 2.190 2.481 . 0 0 "[ . 1 . 2]" 1
356 1 30 ILE HA 1 31 GLN HA . . 5.020 4.436 4.339 4.520 . 0 0 "[ . 1 . 2]" 1
357 1 30 ILE HA 1 31 GLN QG . . 4.990 4.405 4.036 4.826 . 0 0 "[ . 1 . 2]" 1
358 1 30 ILE HG12 1 30 ILE MG . . 2.730 2.209 2.081 2.416 . 0 0 "[ . 1 . 2]" 1
359 1 30 ILE HG12 1 31 GLN H . . 5.500 5.063 4.658 5.580 0.080 18 0 "[ . 1 . 2]" 1
360 1 30 ILE MG 1 31 GLN H . . 4.440 4.136 3.796 4.299 . 0 0 "[ . 1 . 2]" 1
361 1 31 GLN H 1 31 GLN QG . . 4.010 2.683 2.198 3.354 . 0 0 "[ . 1 . 2]" 1
362 1 31 GLN HA 1 31 GLN QG . . 3.760 2.964 2.227 3.596 . 0 0 "[ . 1 . 2]" 1
363 1 31 GLN HA 1 32 ASN H . . 2.890 2.197 2.076 2.334 . 0 0 "[ . 1 . 2]" 1
364 1 31 GLN HA 1 32 ASN HB2 . . 5.450 4.523 4.264 4.789 . 0 0 "[ . 1 . 2]" 1
365 1 31 GLN QB 1 32 ASN H . . 4.090 3.223 2.723 3.507 . 0 0 "[ . 1 . 2]" 1
366 1 32 ASN H 1 32 ASN HB2 . . 3.420 2.573 2.265 2.789 . 0 0 "[ . 1 . 2]" 1
367 1 32 ASN H 1 32 ASN HB3 . . 3.380 2.527 2.251 3.448 0.068 15 0 "[ . 1 . 2]" 1
368 1 32 ASN H 1 35 TYR QB . . 4.690 3.864 3.416 4.257 . 0 0 "[ . 1 . 2]" 1
369 1 32 ASN HA 1 33 PRO HD2 . . 3.120 2.167 2.090 2.377 . 0 0 "[ . 1 . 2]" 1
370 1 32 ASN HA 1 33 PRO HD3 . . 3.200 2.540 2.423 2.690 . 0 0 "[ . 1 . 2]" 1
371 1 32 ASN HA 1 33 PRO QG . . 5.230 3.976 3.930 4.118 . 0 0 "[ . 1 . 2]" 1
372 1 32 ASN HA 1 34 GLU H . . 5.300 3.822 3.677 4.084 . 0 0 "[ . 1 . 2]" 1
373 1 32 ASN HB2 1 32 ASN HD21 . . 3.460 2.543 2.307 3.293 . 0 0 "[ . 1 . 2]" 1
374 1 32 ASN HB2 1 35 TYR QB . . 3.360 3.227 2.331 3.391 0.031 14 0 "[ . 1 . 2]" 1
375 1 32 ASN HB3 1 33 PRO HD2 . . 4.470 4.321 2.300 4.467 . 0 0 "[ . 1 . 2]" 1
376 1 32 ASN HB3 1 34 GLU H . . 5.100 3.728 2.185 4.426 . 0 0 "[ . 1 . 2]" 1
377 1 32 ASN HB3 1 35 TYR H . . 4.420 3.071 2.450 3.848 . 0 0 "[ . 1 . 2]" 1
378 1 32 ASN HB3 1 35 TYR QB . . 2.760 2.105 1.958 3.008 0.248 15 0 "[ . 1 . 2]" 1
379 1 32 ASN HB3 1 35 TYR QD . . 5.120 4.118 3.603 5.094 . 0 0 "[ . 1 . 2]" 1
380 1 32 ASN HD21 1 35 TYR QB . . 4.750 2.716 1.870 3.730 . 0 0 "[ . 1 . 2]" 1
381 1 32 ASN HD22 1 35 TYR QB . . 5.500 3.550 2.518 4.581 . 0 0 "[ . 1 . 2]" 1
382 1 33 PRO HA 1 35 TYR H . . 5.430 4.572 3.961 5.419 . 0 0 "[ . 1 . 2]" 1
383 1 33 PRO HB2 1 34 GLU H . . 4.320 3.868 3.453 4.274 . 0 0 "[ . 1 . 2]" 1
384 1 33 PRO HB2 1 34 GLU HA . . 5.280 4.775 4.222 5.256 . 0 0 "[ . 1 . 2]" 1
385 1 33 PRO QG 1 34 GLU H . . 4.430 2.915 2.245 3.511 . 0 0 "[ . 1 . 2]" 1
386 1 34 GLU H 1 34 GLU HB2 . . 3.310 2.867 2.211 3.935 0.625 10 2 "[ . - + . 2]" 1
387 1 34 GLU H 1 34 GLU HB3 . . 3.940 3.452 2.491 3.884 . 0 0 "[ . 1 . 2]" 1
388 1 34 GLU H 1 34 GLU HG2 . . 4.520 4.126 2.563 4.923 0.403 18 0 "[ . 1 . 2]" 1
389 1 34 GLU H 1 34 GLU HG3 . . 4.930 3.851 2.695 4.714 . 0 0 "[ . 1 . 2]" 1
390 1 34 GLU H 1 35 TYR H . . 2.850 2.516 1.974 2.874 0.024 13 0 "[ . 1 . 2]" 1
391 1 34 GLU HA 1 34 GLU HB2 . . 3.050 2.846 2.337 3.046 . 0 0 "[ . 1 . 2]" 1
392 1 34 GLU HA 1 34 GLU HG2 . . 4.110 2.676 2.085 3.722 . 0 0 "[ . 1 . 2]" 1
393 1 34 GLU HA 1 34 GLU HG3 . . 3.540 3.054 2.231 4.094 0.554 7 1 "[ . + 1 . 2]" 1
394 1 34 GLU HA 1 35 TYR H . . 3.470 2.960 2.210 3.549 0.079 20 0 "[ . 1 . 2]" 1
395 1 35 TYR H 1 35 TYR QB . . 3.090 2.307 2.101 3.095 0.005 15 0 "[ . 1 . 2]" 1
396 1 35 TYR H 1 35 TYR QD . . 5.460 4.194 3.361 4.715 . 0 0 "[ . 1 . 2]" 1
397 1 35 TYR H 1 36 LYS H . . 4.650 4.419 3.842 4.632 . 0 0 "[ . 1 . 2]" 1
398 1 35 TYR HA 1 35 TYR QD . . 3.650 2.648 2.153 3.367 . 0 0 "[ . 1 . 2]" 1
399 1 35 TYR QB 1 36 LYS H . . 4.650 3.704 3.183 4.095 . 0 0 "[ . 1 . 2]" 1
400 1 35 TYR QD 1 36 LYS H . . 4.750 3.113 2.233 4.235 . 0 0 "[ . 1 . 2]" 1
401 1 36 LYS H 1 36 LYS HA . . 2.870 2.795 2.155 3.004 0.134 1 0 "[ . 1 . 2]" 1
402 1 36 LYS H 1 36 LYS QB . . 3.080 2.573 2.127 2.857 . 0 0 "[ . 1 . 2]" 1
403 1 36 LYS H 1 36 LYS HG2 . . 5.500 4.735 4.398 4.940 . 0 0 "[ . 1 . 2]" 1
404 1 36 LYS H 1 36 LYS HG3 . . 4.940 4.584 3.985 4.934 . 0 0 "[ . 1 . 2]" 1
405 1 36 LYS H 1 37 GLY H . . 3.870 2.697 1.784 3.868 . 0 0 "[ . 1 . 2]" 1
406 1 36 LYS HA 1 36 LYS QD . . 3.460 2.872 2.143 3.366 . 0 0 "[ . 1 . 2]" 1
407 1 36 LYS HA 1 36 LYS HG3 . . 4.160 2.870 2.086 3.607 . 0 0 "[ . 1 . 2]" 1
408 1 36 LYS QB 1 36 LYS QD . . 2.620 2.222 2.079 2.392 . 0 0 "[ . 1 . 2]" 1
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