NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520938 |
2l60   |
17291 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l60
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 393
_Distance_constraint_stats_list.Viol_count 664
_Distance_constraint_stats_list.Viol_total 677.334
_Distance_constraint_stats_list.Viol_max 0.236
_Distance_constraint_stats_list.Viol_rms 0.0177
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0510
_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 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.040 0.040 11 0 "[ . 1 . 2]"
1 3 GLU 1.545 0.161 7 0 "[ . 1 . 2]"
1 4 ARG 0.168 0.063 20 0 "[ . 1 . 2]"
1 5 GLU 0.141 0.083 17 0 "[ . 1 . 2]"
1 6 LEU 0.890 0.126 2 0 "[ . 1 . 2]"
1 7 LYS 0.603 0.048 20 0 "[ . 1 . 2]"
1 8 LYS 1.610 0.130 20 0 "[ . 1 . 2]"
1 9 LEU 1.871 0.130 20 0 "[ . 1 . 2]"
1 10 GLU 0.889 0.048 20 0 "[ . 1 . 2]"
1 11 ARG 0.272 0.040 14 0 "[ . 1 . 2]"
1 12 GLU 0.527 0.103 5 0 "[ . 1 . 2]"
1 13 LEU 0.958 0.103 5 0 "[ . 1 . 2]"
1 14 LYS 0.136 0.136 8 0 "[ . 1 . 2]"
1 15 LYS 0.129 0.099 2 0 "[ . 1 . 2]"
1 16 LEU 2.105 0.184 9 0 "[ . 1 . 2]"
1 17 SER 0.868 0.184 9 0 "[ . 1 . 2]"
1 18 PRO 0.187 0.045 8 0 "[ . 1 . 2]"
1 19 GLU 0.330 0.069 12 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 2.195 0.151 19 0 "[ . 1 . 2]"
1 22 ASN 0.905 0.099 19 0 "[ . 1 . 2]"
1 23 ARG 0.728 0.099 19 0 "[ . 1 . 2]"
1 24 TYR 1.959 0.092 2 0 "[ . 1 . 2]"
1 25 TYR 2.488 0.106 2 0 "[ . 1 . 2]"
1 26 ALA 1.098 0.122 3 0 "[ . 1 . 2]"
1 27 SER 2.120 0.105 6 0 "[ . 1 . 2]"
1 28 LEU 4.028 0.182 7 0 "[ . 1 . 2]"
1 29 ARG 1.420 0.122 3 0 "[ . 1 . 2]"
1 30 HIS 0.540 0.060 14 0 "[ . 1 . 2]"
1 31 TYR 1.951 0.143 20 0 "[ . 1 . 2]"
1 32 LEU 0.537 0.096 12 0 "[ . 1 . 2]"
1 33 ASN 0.677 0.096 12 0 "[ . 1 . 2]"
1 34 LEU 1.558 0.136 5 0 "[ . 1 . 2]"
1 35 VAL 3.661 0.173 9 0 "[ . 1 . 2]"
1 36 THR 6.022 0.236 18 0 "[ . 1 . 2]"
1 37 ARG 3.807 0.138 18 0 "[ . 1 . 2]"
1 38 GLN 2.727 0.138 18 0 "[ . 1 . 2]"
1 39 ARG 2.320 0.236 18 0 "[ . 1 . 2]"
1 40 TYR 0.600 0.083 15 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 TYR HA 1 3 GLU QG . . 4.950 4.289 3.005 4.645 . 0 0 "[ . 1 . 2]" 1
2 1 1 TYR QD 1 2 LEU HB2 . . 7.640 4.588 2.224 6.650 . 0 0 "[ . 1 . 2]" 1
3 1 1 TYR QD 1 2 LEU HB3 . . 7.640 5.495 3.914 6.948 . 0 0 "[ . 1 . 2]" 1
4 1 1 TYR QD 1 2 LEU MD1 . . 8.670 4.299 2.101 5.552 . 0 0 "[ . 1 . 2]" 1
5 1 1 TYR QD 1 2 LEU MD2 . . 8.670 4.718 2.043 6.120 . 0 0 "[ . 1 . 2]" 1
6 1 1 TYR QD 1 2 LEU HG . . 7.640 5.026 3.862 7.130 . 0 0 "[ . 1 . 2]" 1
7 1 1 TYR QE 1 2 LEU MD1 . . 8.660 4.680 2.577 6.378 . 0 0 "[ . 1 . 2]" 1
8 1 1 TYR QE 1 2 LEU MD2 . . 8.660 5.033 2.697 6.352 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 2 LEU QB . . 3.680 2.594 1.951 3.230 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU H 1 2 LEU HG . . 5.220 4.052 2.882 4.679 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU H 1 3 GLU H . . 3.830 3.244 2.383 3.870 0.040 11 0 "[ . 1 . 2]" 1
12 1 2 LEU QB 1 3 GLU H . . 4.570 3.701 2.261 4.089 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HB2 1 3 GLU H . . 4.790 4.316 2.669 4.735 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU HB3 1 3 GLU H . . 4.790 4.067 2.297 4.494 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU MD1 1 3 GLU H . . 6.530 4.818 4.057 5.553 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU MD2 1 3 GLU H . . 6.530 4.625 3.518 5.578 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLU H 1 3 GLU HB2 . . 3.360 2.424 2.075 3.521 0.161 7 0 "[ . 1 . 2]" 1
18 1 3 GLU H 1 3 GLU QB . . 3.130 2.240 2.058 2.693 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLU H 1 3 GLU HB3 . . 3.360 3.284 2.182 3.518 0.158 11 0 "[ . 1 . 2]" 1
20 1 3 GLU H 1 3 GLU HG2 . . 5.500 3.328 2.311 4.012 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLU H 1 3 GLU HG3 . . 5.500 3.338 1.983 4.698 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLU H 1 4 ARG H . . 3.830 2.773 2.373 3.417 . 0 0 "[ . 1 . 2]" 1
23 1 3 GLU HA 1 6 LEU H . . 4.230 3.628 3.177 4.186 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLU HA 1 6 LEU QB . . 4.640 2.816 2.108 3.558 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLU HA 1 6 LEU QD . . 7.110 2.909 2.135 3.969 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLU HA 1 6 LEU HG . . 4.690 4.143 3.065 4.702 0.012 19 0 "[ . 1 . 2]" 1
27 1 3 GLU HA 1 7 LYS H . . 5.500 4.491 3.515 5.426 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU QB 1 4 ARG H . . 3.680 2.699 2.292 3.387 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU HB2 1 4 ARG H . . 3.890 2.954 2.509 3.908 0.018 3 0 "[ . 1 . 2]" 1
30 1 3 GLU HB3 1 4 ARG H . . 3.890 3.239 2.438 3.924 0.034 7 0 "[ . 1 . 2]" 1
31 1 4 ARG H 1 4 ARG HB2 . . 2.990 2.370 2.137 2.645 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG H 1 4 ARG QB . . 2.650 2.225 2.098 2.286 . 0 0 "[ . 1 . 2]" 1
33 1 4 ARG H 1 4 ARG HB3 . . 2.990 2.751 2.497 3.053 0.063 20 0 "[ . 1 . 2]" 1
34 1 4 ARG HA 1 7 LYS H . . 3.800 3.424 3.068 3.846 0.046 8 0 "[ . 1 . 2]" 1
35 1 5 GLU H 1 5 GLU HB2 . . 4.070 2.521 2.074 3.649 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU H 1 5 GLU QB . . 3.620 2.325 2.054 3.186 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU H 1 5 GLU HB3 . . 4.070 3.092 2.545 3.901 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU H 1 6 LEU H . . 3.140 2.797 2.243 3.223 0.083 17 0 "[ . 1 . 2]" 1
39 1 5 GLU QB 1 6 LEU H . . 4.490 2.753 2.461 3.632 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU H 1 6 LEU QB . . 3.830 2.179 2.008 2.447 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 6 LEU HG . . 3.950 3.287 2.254 4.076 0.126 2 0 "[ . 1 . 2]" 1
42 1 6 LEU H 1 7 LYS H . . 3.240 2.750 2.483 2.959 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 6 LEU MD1 . . 4.700 3.364 2.103 3.986 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HA 1 6 LEU QD . . 4.160 2.259 1.976 2.919 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU HA 1 6 LEU MD2 . . 4.700 2.706 2.058 4.006 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU HA 1 6 LEU HG . . 3.950 3.017 2.275 4.069 0.119 2 0 "[ . 1 . 2]" 1
47 1 6 LEU HA 1 10 GLU H . . 4.010 3.809 3.705 3.879 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU QB 1 7 LYS H . . 4.760 2.814 2.632 3.452 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU MD1 1 7 LYS H . . 6.530 4.391 2.321 4.988 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU MD2 1 7 LYS H . . 6.530 4.532 3.898 4.929 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS H 1 7 LYS HB2 . . 3.170 2.151 2.030 2.260 . 0 0 "[ . 1 . 2]" 1
52 1 7 LYS H 1 7 LYS QB . . 2.940 2.109 2.009 2.184 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 7 LYS HB3 . . 3.170 3.059 2.851 3.204 0.034 18 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 7 LYS HG2 . . 5.100 4.292 3.664 4.718 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS H 1 7 LYS QG . . 4.320 3.754 3.411 4.038 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS H 1 7 LYS HG3 . . 5.100 4.208 3.845 4.517 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS H 1 8 LYS H . . 3.270 2.715 2.559 2.861 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HA 1 10 GLU H . . 3.450 3.473 3.421 3.498 0.048 20 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 10 GLU QB . . 4.300 3.068 2.886 3.202 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS QB 1 8 LYS H . . 3.490 2.697 2.592 2.840 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HB2 1 8 LYS H . . 3.760 3.504 3.290 3.660 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS HB3 1 8 LYS H . . 3.760 2.809 2.669 3.008 . 0 0 "[ . 1 . 2]" 1
63 1 8 LYS H 1 8 LYS HA . . 2.930 2.929 2.892 2.953 0.023 8 0 "[ . 1 . 2]" 1
64 1 8 LYS H 1 8 LYS HG2 . . 5.500 3.983 2.130 4.689 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS H 1 8 LYS QG . . 4.770 3.412 2.102 4.082 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS H 1 8 LYS HG3 . . 5.500 3.843 2.796 4.541 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS H 1 9 LEU H . . 3.170 2.564 2.410 2.687 . 0 0 "[ . 1 . 2]" 1
68 1 8 LYS HA 1 8 LYS QG . . 3.950 2.482 2.045 3.394 . 0 0 "[ . 1 . 2]" 1
69 1 8 LYS HA 1 9 LEU H . . 3.300 3.362 3.305 3.430 0.130 20 0 "[ . 1 . 2]" 1
70 1 8 LYS HA 1 11 ARG H . . 3.700 3.702 3.632 3.740 0.040 14 0 "[ . 1 . 2]" 1
71 1 8 LYS QB 1 9 LEU H . . 4.450 3.352 3.069 3.881 . 0 0 "[ . 1 . 2]" 1
72 1 8 LYS QG 1 9 LEU H . . 6.380 4.251 2.767 4.837 . 0 0 "[ . 1 . 2]" 1
73 1 9 LEU H 1 9 LEU HB2 . . 2.870 2.284 2.178 2.387 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU H 1 9 LEU QB . . 2.650 2.202 2.120 2.276 . 0 0 "[ . 1 . 2]" 1
75 1 9 LEU H 1 9 LEU HB3 . . 2.870 2.896 2.847 2.949 0.079 3 0 "[ . 1 . 2]" 1
76 1 9 LEU H 1 10 GLU H . . 3.270 2.497 2.335 2.690 . 0 0 "[ . 1 . 2]" 1
77 1 9 LEU HA 1 12 GLU H . . 3.640 3.434 3.253 3.642 0.002 4 0 "[ . 1 . 2]" 1
78 1 9 LEU HA 1 12 GLU HB2 . . 5.190 3.395 2.666 3.984 . 0 0 "[ . 1 . 2]" 1
79 1 9 LEU HA 1 12 GLU QB . . 4.990 3.187 2.565 3.599 . 0 0 "[ . 1 . 2]" 1
80 1 9 LEU HA 1 12 GLU HB3 . . 5.190 4.065 2.807 4.712 . 0 0 "[ . 1 . 2]" 1
81 1 9 LEU QB 1 10 GLU H . . 3.140 2.369 2.309 2.480 . 0 0 "[ . 1 . 2]" 1
82 1 9 LEU HB2 1 10 GLU H . . 3.390 3.373 3.324 3.432 0.042 8 0 "[ . 1 . 2]" 1
83 1 9 LEU HB3 1 10 GLU H . . 3.390 2.420 2.352 2.545 . 0 0 "[ . 1 . 2]" 1
84 1 9 LEU QD 1 13 LEU H . . 8.100 4.361 3.140 5.351 . 0 0 "[ . 1 . 2]" 1
85 1 9 LEU MD1 1 10 GLU H . . 6.530 4.440 3.790 4.820 . 0 0 "[ . 1 . 2]" 1
86 1 9 LEU MD2 1 10 GLU H . . 6.530 4.300 3.804 4.771 . 0 0 "[ . 1 . 2]" 1
87 1 10 GLU H 1 10 GLU HG2 . . 4.510 4.495 4.262 4.552 0.042 17 0 "[ . 1 . 2]" 1
88 1 10 GLU H 1 10 GLU QG . . 4.270 3.866 3.619 4.005 . 0 0 "[ . 1 . 2]" 1
89 1 10 GLU H 1 10 GLU HG3 . . 4.510 4.223 3.812 4.476 . 0 0 "[ . 1 . 2]" 1
90 1 10 GLU H 1 11 ARG H . . 3.210 2.794 2.707 2.871 . 0 0 "[ . 1 . 2]" 1
91 1 10 GLU HA 1 10 GLU HG2 . . 3.800 2.624 2.144 3.485 . 0 0 "[ . 1 . 2]" 1
92 1 10 GLU HA 1 10 GLU QG . . 3.390 2.263 2.084 2.399 . 0 0 "[ . 1 . 2]" 1
93 1 10 GLU HA 1 10 GLU HG3 . . 3.800 2.591 2.167 3.251 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLU HA 1 13 LEU H . . 3.920 3.255 2.833 3.697 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLU HA 1 13 LEU QB . . 4.550 2.434 2.034 3.910 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLU HA 1 13 LEU QD . . 6.420 2.632 1.969 3.797 . 0 0 "[ . 1 . 2]" 1
97 1 10 GLU HA 1 13 LEU HG . . 4.690 3.951 3.254 4.636 . 0 0 "[ . 1 . 2]" 1
98 1 10 GLU HA 1 14 LYS H . . 5.500 3.955 3.513 4.602 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLU QB 1 11 ARG H . . 4.450 2.795 2.602 2.913 . 0 0 "[ . 1 . 2]" 1
100 1 10 GLU QG 1 11 ARG H . . 6.380 4.232 4.031 4.559 . 0 0 "[ . 1 . 2]" 1
101 1 10 GLU QG 1 14 LYS QB . . 6.040 3.819 3.004 4.725 . 0 0 "[ . 1 . 2]" 1
102 1 11 ARG H 1 11 ARG HG2 . . 5.500 4.112 3.055 4.656 . 0 0 "[ . 1 . 2]" 1
103 1 11 ARG H 1 11 ARG QG . . 4.870 3.378 2.360 4.069 . 0 0 "[ . 1 . 2]" 1
104 1 11 ARG H 1 11 ARG HG3 . . 5.500 3.718 2.385 4.545 . 0 0 "[ . 1 . 2]" 1
105 1 11 ARG H 1 12 GLU H . . 3.140 2.879 2.780 2.996 . 0 0 "[ . 1 . 2]" 1
106 1 11 ARG HA 1 14 LYS H . . 4.040 3.700 3.337 3.973 . 0 0 "[ . 1 . 2]" 1
107 1 11 ARG HA 1 14 LYS QD . . 5.970 3.843 2.935 5.361 . 0 0 "[ . 1 . 2]" 1
108 1 11 ARG QB 1 12 GLU H . . 4.420 2.742 2.229 3.150 . 0 0 "[ . 1 . 2]" 1
109 1 11 ARG QG 1 12 GLU H . . 6.380 4.332 3.603 4.589 . 0 0 "[ . 1 . 2]" 1
110 1 12 GLU H 1 12 GLU HB2 . . 3.170 2.272 2.026 3.035 . 0 0 "[ . 1 . 2]" 1
111 1 12 GLU H 1 12 GLU HB3 . . 3.170 3.029 2.332 3.270 0.100 4 0 "[ . 1 . 2]" 1
112 1 12 GLU H 1 12 GLU HG2 . . 4.410 4.260 3.902 4.448 0.038 8 0 "[ . 1 . 2]" 1
113 1 12 GLU H 1 12 GLU QG . . 4.040 3.765 3.629 3.905 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLU H 1 12 GLU HG3 . . 4.410 4.226 3.868 4.456 0.046 5 0 "[ . 1 . 2]" 1
115 1 12 GLU H 1 13 LEU H . . 3.420 2.515 2.302 2.931 . 0 0 "[ . 1 . 2]" 1
116 1 12 GLU HA 1 14 LYS H . . 5.410 4.308 3.618 5.217 . 0 0 "[ . 1 . 2]" 1
117 1 12 GLU QB 1 13 LEU H . . 3.490 2.736 2.415 3.170 . 0 0 "[ . 1 . 2]" 1
118 1 12 GLU HB2 1 13 LEU H . . 3.700 3.511 3.294 3.803 0.103 5 0 "[ . 1 . 2]" 1
119 1 12 GLU HB3 1 13 LEU H . . 3.700 2.871 2.443 3.543 . 0 0 "[ . 1 . 2]" 1
120 1 13 LEU H 1 13 LEU QB . . 3.800 2.226 1.993 2.539 . 0 0 "[ . 1 . 2]" 1
121 1 13 LEU H 1 13 LEU HG . . 3.950 3.312 2.292 4.039 0.089 5 0 "[ . 1 . 2]" 1
122 1 13 LEU H 1 14 LYS H . . 3.360 2.790 2.511 3.059 . 0 0 "[ . 1 . 2]" 1
123 1 13 LEU HA 1 13 LEU QD . . 4.140 2.400 1.934 3.027 . 0 0 "[ . 1 . 2]" 1
124 1 13 LEU HA 1 13 LEU HG . . 4.040 3.123 2.207 4.132 0.092 5 0 "[ . 1 . 2]" 1
125 1 13 LEU HA 1 15 LYS H . . 4.540 3.564 3.148 4.270 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU HA 1 16 LEU H . . 4.170 4.138 3.965 4.237 0.067 12 0 "[ . 1 . 2]" 1
127 1 13 LEU HA 1 16 LEU QD . . 6.020 3.503 2.805 4.158 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU MD1 1 14 LYS H . . 6.530 4.376 2.214 5.118 . 0 0 "[ . 1 . 2]" 1
129 1 13 LEU MD2 1 14 LYS H . . 6.530 4.568 3.664 5.176 . 0 0 "[ . 1 . 2]" 1
130 1 14 LYS H 1 14 LYS HB2 . . 2.990 2.578 2.004 2.918 . 0 0 "[ . 1 . 2]" 1
131 1 14 LYS H 1 14 LYS QB . . 2.720 2.169 1.982 2.246 . 0 0 "[ . 1 . 2]" 1
132 1 14 LYS H 1 14 LYS HB3 . . 2.990 2.412 2.143 3.126 0.136 8 0 "[ . 1 . 2]" 1
133 1 14 LYS H 1 14 LYS QD . . 5.320 4.258 3.200 4.726 . 0 0 "[ . 1 . 2]" 1
134 1 14 LYS H 1 15 LYS H . . 3.110 2.872 2.555 3.007 . 0 0 "[ . 1 . 2]" 1
135 1 14 LYS HA 1 14 LYS QD . . 4.890 3.758 2.171 4.159 . 0 0 "[ . 1 . 2]" 1
136 1 14 LYS HA 1 16 LEU H . . 4.040 3.682 3.518 3.878 . 0 0 "[ . 1 . 2]" 1
137 1 14 LYS QB 1 15 LYS H . . 4.920 3.261 3.036 3.503 . 0 0 "[ . 1 . 2]" 1
138 1 14 LYS QB 1 18 PRO QB . . 5.890 3.997 3.284 4.287 . 0 0 "[ . 1 . 2]" 1
139 1 14 LYS QB 1 18 PRO QG . . 5.670 4.056 3.836 4.422 . 0 0 "[ . 1 . 2]" 1
140 1 15 LYS H 1 15 LYS HD2 . . 5.220 4.403 3.096 5.319 0.099 2 0 "[ . 1 . 2]" 1
141 1 15 LYS H 1 15 LYS QD . . 4.670 3.777 2.848 4.361 . 0 0 "[ . 1 . 2]" 1
142 1 15 LYS H 1 15 LYS HD3 . . 5.220 4.251 3.251 5.016 . 0 0 "[ . 1 . 2]" 1
143 1 15 LYS H 1 16 LEU H . . 3.110 2.870 2.772 3.012 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU H 1 16 LEU QB . . 3.800 2.693 2.281 3.208 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU H 1 16 LEU MD1 . . 5.690 3.860 2.509 4.277 . 0 0 "[ . 1 . 2]" 1
146 1 16 LEU H 1 16 LEU MD2 . . 5.690 2.919 1.995 4.284 . 0 0 "[ . 1 . 2]" 1
147 1 16 LEU H 1 16 LEU HG . . 4.040 3.001 2.056 4.099 0.059 5 0 "[ . 1 . 2]" 1
148 1 16 LEU H 1 17 SER H . . 5.070 4.027 2.713 4.563 . 0 0 "[ . 1 . 2]" 1
149 1 16 LEU HA 1 16 LEU HG . . 3.580 3.444 2.302 3.670 0.090 16 0 "[ . 1 . 2]" 1
150 1 16 LEU HA 1 17 SER H . . 2.680 2.386 2.143 2.864 0.184 9 0 "[ . 1 . 2]" 1
151 1 16 LEU HA 1 20 GLU QB . . 6.070 5.180 4.201 5.548 . 0 0 "[ . 1 . 2]" 1
152 1 16 LEU QB 1 17 SER H . . 4.800 3.290 2.489 4.062 . 0 0 "[ . 1 . 2]" 1
153 1 16 LEU QD 1 17 SER H . . 5.830 3.774 2.800 4.433 . 0 0 "[ . 1 . 2]" 1
154 1 16 LEU QD 1 20 GLU QB . . 8.420 3.345 2.025 4.895 . 0 0 "[ . 1 . 2]" 1
155 1 16 LEU MD1 1 17 SER H . . 6.530 4.138 2.816 5.194 . 0 0 "[ . 1 . 2]" 1
156 1 16 LEU MD2 1 17 SER H . . 6.530 4.765 4.304 5.025 . 0 0 "[ . 1 . 2]" 1
157 1 16 LEU HG 1 17 SER H . . 4.320 3.961 3.271 4.338 0.018 14 0 "[ . 1 . 2]" 1
158 1 16 LEU HG 1 20 GLU QB . . 6.380 4.764 3.437 5.820 . 0 0 "[ . 1 . 2]" 1
159 1 17 SER H 1 17 SER HB2 . . 4.170 2.705 2.204 3.474 . 0 0 "[ . 1 . 2]" 1
160 1 17 SER H 1 17 SER QB . . 3.730 2.558 2.183 3.316 . 0 0 "[ . 1 . 2]" 1
161 1 17 SER H 1 17 SER HB3 . . 4.170 3.525 2.413 4.194 0.024 9 0 "[ . 1 . 2]" 1
162 1 17 SER H 1 18 PRO QD . . 6.380 4.088 3.844 4.206 . 0 0 "[ . 1 . 2]" 1
163 1 17 SER H 1 20 GLU QB . . 4.550 4.018 3.732 4.434 . 0 0 "[ . 1 . 2]" 1
164 1 17 SER HA 1 18 PRO HG2 . . 5.500 4.522 4.433 4.754 . 0 0 "[ . 1 . 2]" 1
165 1 17 SER HA 1 18 PRO HG3 . . 5.500 4.426 4.360 4.468 . 0 0 "[ . 1 . 2]" 1
166 1 17 SER HA 1 19 GLU H . . 4.910 3.827 3.537 4.327 . 0 0 "[ . 1 . 2]" 1
167 1 17 SER QB 1 19 GLU H . . 4.220 3.010 2.699 3.741 . 0 0 "[ . 1 . 2]" 1
168 1 17 SER HB2 1 19 GLU H . . 4.570 4.391 3.011 4.639 0.069 12 0 "[ . 1 . 2]" 1
169 1 17 SER HB3 1 19 GLU H . . 4.570 3.153 2.728 4.205 . 0 0 "[ . 1 . 2]" 1
170 1 18 PRO HA 1 21 LEU H . . 4.010 3.710 3.629 3.810 . 0 0 "[ . 1 . 2]" 1
171 1 18 PRO HA 1 21 LEU HB2 . . 3.360 3.282 2.943 3.405 0.045 8 0 "[ . 1 . 2]" 1
172 1 18 PRO HA 1 22 ASN H . . 4.540 4.524 4.429 4.567 0.027 4 0 "[ . 1 . 2]" 1
173 1 19 GLU H 1 19 GLU HB2 . . 3.020 2.439 2.245 2.666 . 0 0 "[ . 1 . 2]" 1
174 1 19 GLU H 1 19 GLU HB3 . . 3.020 2.734 2.491 3.026 0.006 13 0 "[ . 1 . 2]" 1
175 1 19 GLU H 1 19 GLU HG2 . . 4.790 4.544 4.464 4.688 . 0 0 "[ . 1 . 2]" 1
176 1 19 GLU H 1 19 GLU QG . . 4.630 3.974 3.797 4.092 . 0 0 "[ . 1 . 2]" 1
177 1 19 GLU H 1 19 GLU HG3 . . 4.790 4.400 4.054 4.645 . 0 0 "[ . 1 . 2]" 1
178 1 19 GLU H 1 20 GLU H . . 3.330 2.410 2.230 2.604 . 0 0 "[ . 1 . 2]" 1
179 1 19 GLU HA 1 22 ASN H . . 3.800 3.605 3.341 3.783 . 0 0 "[ . 1 . 2]" 1
180 1 19 GLU HA 1 22 ASN HB2 . . 3.580 3.441 2.993 3.600 0.020 16 0 "[ . 1 . 2]" 1
181 1 19 GLU HA 1 22 ASN QB . . 3.370 2.878 2.580 3.064 . 0 0 "[ . 1 . 2]" 1
182 1 19 GLU HA 1 22 ASN HB3 . . 3.580 3.096 2.817 3.346 . 0 0 "[ . 1 . 2]" 1
183 1 19 GLU HA 1 22 ASN QD . . 6.370 4.554 3.680 5.390 . 0 0 "[ . 1 . 2]" 1
184 1 19 GLU HA 1 23 ARG H . . 4.540 4.231 3.963 4.511 . 0 0 "[ . 1 . 2]" 1
185 1 19 GLU QB 1 20 GLU H . . 4.330 3.116 2.657 3.309 . 0 0 "[ . 1 . 2]" 1
186 1 20 GLU H 1 20 GLU QG . . 5.070 3.897 3.509 4.108 . 0 0 "[ . 1 . 2]" 1
187 1 20 GLU H 1 21 LEU H . . 3.050 2.454 2.324 2.775 . 0 0 "[ . 1 . 2]" 1
188 1 20 GLU HA 1 23 ARG H . . 3.700 3.534 3.438 3.641 . 0 0 "[ . 1 . 2]" 1
189 1 20 GLU QB 1 24 TYR QE . . 8.510 5.505 4.505 6.598 . 0 0 "[ . 1 . 2]" 1
190 1 20 GLU QG 1 21 LEU H . . 6.280 4.372 4.068 4.711 . 0 0 "[ . 1 . 2]" 1
191 1 20 GLU QG 1 24 TYR QE . . 8.510 4.136 2.827 5.433 . 0 0 "[ . 1 . 2]" 1
192 1 21 LEU H 1 21 LEU HB2 . . 2.830 2.072 1.985 2.105 . 0 0 "[ . 1 . 2]" 1
193 1 21 LEU H 1 21 LEU HB3 . . 3.170 3.255 3.225 3.321 0.151 19 0 "[ . 1 . 2]" 1
194 1 21 LEU H 1 21 LEU HG . . 3.610 3.612 3.486 3.688 0.078 2 0 "[ . 1 . 2]" 1
195 1 21 LEU HA 1 21 LEU HB2 . . 2.930 2.898 2.849 2.973 0.043 19 0 "[ . 1 . 2]" 1
196 1 21 LEU HA 1 21 LEU MD1 . . 4.480 3.643 2.758 3.788 . 0 0 "[ . 1 . 2]" 1
197 1 21 LEU HA 1 21 LEU QD . . 3.970 2.126 1.959 2.285 . 0 0 "[ . 1 . 2]" 1
198 1 21 LEU HA 1 21 LEU MD2 . . 4.480 2.143 2.005 2.306 . 0 0 "[ . 1 . 2]" 1
199 1 21 LEU HA 1 21 LEU HG . . 4.040 2.596 2.281 3.631 . 0 0 "[ . 1 . 2]" 1
200 1 21 LEU HA 1 24 TYR QB . . 5.350 2.705 2.363 3.144 . 0 0 "[ . 1 . 2]" 1
201 1 21 LEU HA 1 25 TYR H . . 4.970 4.159 3.989 4.602 . 0 0 "[ . 1 . 2]" 1
202 1 21 LEU QD 1 24 TYR QD . . 8.240 4.203 3.649 4.600 . 0 0 "[ . 1 . 2]" 1
203 1 21 LEU QD 1 24 TYR QE . . 9.270 5.643 4.964 6.016 . 0 0 "[ . 1 . 2]" 1
204 1 21 LEU MD1 1 22 ASN H . . 6.530 4.554 4.402 4.649 . 0 0 "[ . 1 . 2]" 1
205 1 21 LEU MD1 1 24 TYR QD . . 8.670 6.188 4.965 6.648 . 0 0 "[ . 1 . 2]" 1
206 1 21 LEU MD2 1 22 ASN H . . 6.530 4.327 4.212 4.512 . 0 0 "[ . 1 . 2]" 1
207 1 21 LEU MD2 1 24 TYR QD . . 8.670 4.281 3.686 4.696 . 0 0 "[ . 1 . 2]" 1
208 1 22 ASN H 1 22 ASN HB2 . . 3.210 2.284 2.179 2.406 . 0 0 "[ . 1 . 2]" 1
209 1 22 ASN H 1 22 ASN QB . . 2.940 2.181 2.130 2.243 . 0 0 "[ . 1 . 2]" 1
210 1 22 ASN H 1 22 ASN HB3 . . 3.210 2.787 2.583 2.998 . 0 0 "[ . 1 . 2]" 1
211 1 22 ASN H 1 23 ARG H . . 3.170 2.853 2.723 2.960 . 0 0 "[ . 1 . 2]" 1
212 1 22 ASN HA 1 25 TYR HB2 . . 4.070 2.203 2.084 2.375 . 0 0 "[ . 1 . 2]" 1
213 1 22 ASN HA 1 25 TYR QB . . 3.850 2.094 2.001 2.282 . 0 0 "[ . 1 . 2]" 1
214 1 22 ASN HA 1 25 TYR HB3 . . 4.070 2.696 2.306 3.433 . 0 0 "[ . 1 . 2]" 1
215 1 22 ASN HA 1 25 TYR QD . . 7.390 3.663 3.151 4.072 . 0 0 "[ . 1 . 2]" 1
216 1 22 ASN HB2 1 23 ARG H . . 3.760 3.787 3.681 3.859 0.099 19 0 "[ . 1 . 2]" 1
217 1 22 ASN HB3 1 23 ARG H . . 3.760 2.688 2.480 3.000 . 0 0 "[ . 1 . 2]" 1
218 1 23 ARG H 1 23 ARG HB2 . . 3.050 2.300 2.154 2.462 . 0 0 "[ . 1 . 2]" 1
219 1 23 ARG H 1 23 ARG HB3 . . 3.050 2.743 2.589 3.055 0.005 13 0 "[ . 1 . 2]" 1
220 1 23 ARG H 1 23 ARG HG2 . . 5.500 4.546 4.212 4.678 . 0 0 "[ . 1 . 2]" 1
221 1 23 ARG H 1 23 ARG QG . . 5.120 3.969 3.775 4.082 . 0 0 "[ . 1 . 2]" 1
222 1 23 ARG H 1 23 ARG HG3 . . 5.500 4.386 4.194 4.573 . 0 0 "[ . 1 . 2]" 1
223 1 23 ARG H 1 24 TYR H . . 3.420 2.865 2.694 3.007 . 0 0 "[ . 1 . 2]" 1
224 1 23 ARG HA 1 26 ALA H . . 3.760 3.602 3.486 3.746 . 0 0 "[ . 1 . 2]" 1
225 1 23 ARG QG 1 24 TYR QD . . 8.520 4.453 2.934 5.459 . 0 0 "[ . 1 . 2]" 1
226 1 23 ARG QG 1 24 TYR QE . . 8.510 5.355 3.668 6.332 . 0 0 "[ . 1 . 2]" 1
227 1 24 TYR H 1 24 TYR HB2 . . 3.450 2.154 2.061 2.201 . 0 0 "[ . 1 . 2]" 1
228 1 24 TYR H 1 24 TYR QB . . 3.180 2.131 2.033 2.179 . 0 0 "[ . 1 . 2]" 1
229 1 24 TYR H 1 24 TYR HB3 . . 3.450 3.386 3.066 3.498 0.048 2 0 "[ . 1 . 2]" 1
230 1 24 TYR H 1 25 TYR H . . 3.300 2.612 2.553 2.678 . 0 0 "[ . 1 . 2]" 1
231 1 24 TYR HA 1 25 TYR H . . 3.390 3.456 3.438 3.482 0.092 2 0 "[ . 1 . 2]" 1
232 1 24 TYR HA 1 27 SER H . . 3.760 3.674 3.474 3.797 0.037 6 0 "[ . 1 . 2]" 1
233 1 24 TYR HA 1 28 LEU H . . 4.940 4.754 4.669 4.966 0.026 7 0 "[ . 1 . 2]" 1
234 1 24 TYR QB 1 25 TYR H . . 3.600 2.942 2.852 3.027 . 0 0 "[ . 1 . 2]" 1
235 1 24 TYR HB2 1 25 TYR H . . 3.830 3.229 3.010 3.625 . 0 0 "[ . 1 . 2]" 1
236 1 24 TYR HB3 1 25 TYR H . . 3.830 3.487 3.058 3.689 . 0 0 "[ . 1 . 2]" 1
237 1 24 TYR QD 1 27 SER QB . . 7.650 4.482 3.525 5.409 . 0 0 "[ . 1 . 2]" 1
238 1 24 TYR QD 1 28 LEU QD . . 9.770 3.803 2.502 4.578 . 0 0 "[ . 1 . 2]" 1
239 1 24 TYR QE 1 28 LEU QD . . 9.760 5.226 3.375 5.815 . 0 0 "[ . 1 . 2]" 1
240 1 25 TYR H 1 25 TYR HB2 . . 3.050 2.140 2.020 2.287 . 0 0 "[ . 1 . 2]" 1
241 1 25 TYR H 1 25 TYR HB3 . . 3.050 2.970 2.753 3.122 0.072 12 0 "[ . 1 . 2]" 1
242 1 25 TYR H 1 26 ALA H . . 3.300 2.798 2.681 2.911 . 0 0 "[ . 1 . 2]" 1
243 1 25 TYR HA 1 28 LEU HB2 . . 4.010 2.735 2.260 4.033 0.023 6 0 "[ . 1 . 2]" 1
244 1 25 TYR HA 1 28 LEU QB . . 3.670 2.395 2.243 2.467 . 0 0 "[ . 1 . 2]" 1
245 1 25 TYR HA 1 28 LEU HB3 . . 4.010 3.632 2.382 4.031 0.021 9 0 "[ . 1 . 2]" 1
246 1 25 TYR HA 1 28 LEU QD . . 7.380 2.838 2.409 3.105 . 0 0 "[ . 1 . 2]" 1
247 1 25 TYR HA 1 28 LEU HG . . 4.200 4.070 3.155 4.306 0.106 2 0 "[ . 1 . 2]" 1
248 1 25 TYR HA 1 29 ARG H . . 4.380 3.853 3.703 4.073 . 0 0 "[ . 1 . 2]" 1
249 1 25 TYR QB 1 26 ALA H . . 3.410 2.507 2.410 2.627 . 0 0 "[ . 1 . 2]" 1
250 1 25 TYR HB2 1 26 ALA H . . 3.580 3.459 3.193 3.641 0.061 4 0 "[ . 1 . 2]" 1
251 1 25 TYR HB3 1 26 ALA H . . 3.580 2.576 2.448 2.712 . 0 0 "[ . 1 . 2]" 1
252 1 25 TYR QD 1 26 ALA H . . 7.640 4.255 3.989 4.484 . 0 0 "[ . 1 . 2]" 1
253 1 25 TYR QD 1 26 ALA HA . . 7.640 4.288 3.685 4.937 . 0 0 "[ . 1 . 2]" 1
254 1 25 TYR QD 1 28 LEU QD . . 9.770 3.827 2.593 4.551 . 0 0 "[ . 1 . 2]" 1
255 1 25 TYR QD 1 29 ARG QG . . 8.520 4.521 3.575 5.361 . 0 0 "[ . 1 . 2]" 1
256 1 25 TYR QE 1 28 LEU QD . . 9.760 4.533 2.860 5.326 . 0 0 "[ . 1 . 2]" 1
257 1 25 TYR QE 1 29 ARG QD . . 8.510 3.810 2.573 6.079 . 0 0 "[ . 1 . 2]" 1
258 1 26 ALA H 1 27 SER H . . 3.240 2.810 2.727 2.848 . 0 0 "[ . 1 . 2]" 1
259 1 26 ALA HA 1 29 ARG H . . 3.860 3.239 3.125 3.408 . 0 0 "[ . 1 . 2]" 1
260 1 26 ALA HA 1 29 ARG HB2 . . 3.020 3.061 2.883 3.142 0.122 3 0 "[ . 1 . 2]" 1
261 1 26 ALA HA 1 29 ARG QB . . 2.810 2.641 2.565 2.686 . 0 0 "[ . 1 . 2]" 1
262 1 26 ALA HA 1 29 ARG HB3 . . 3.020 2.888 2.780 2.982 . 0 0 "[ . 1 . 2]" 1
263 1 26 ALA HA 1 29 ARG QD . . 6.380 4.235 3.701 4.835 . 0 0 "[ . 1 . 2]" 1
264 1 27 SER H 1 27 SER HB2 . . 3.550 2.813 2.142 3.585 0.035 13 0 "[ . 1 . 2]" 1
265 1 27 SER H 1 27 SER QB . . 3.180 2.454 2.122 2.855 . 0 0 "[ . 1 . 2]" 1
266 1 27 SER H 1 27 SER HB3 . . 3.550 3.218 2.679 3.596 0.046 18 0 "[ . 1 . 2]" 1
267 1 27 SER H 1 28 LEU H . . 3.170 2.744 2.666 2.814 . 0 0 "[ . 1 . 2]" 1
268 1 27 SER HA 1 28 LEU H . . 3.330 3.398 3.367 3.435 0.105 6 0 "[ . 1 . 2]" 1
269 1 27 SER HA 1 30 HIS H . . 4.070 4.051 3.841 4.116 0.046 16 0 "[ . 1 . 2]" 1
270 1 27 SER HA 1 30 HIS QB . . 4.520 3.442 3.172 3.811 . 0 0 "[ . 1 . 2]" 1
271 1 27 SER HA 1 31 TYR H . . 4.660 4.500 4.048 4.675 0.015 18 0 "[ . 1 . 2]" 1
272 1 27 SER QB 1 31 TYR QE . . 8.510 5.801 4.177 6.962 . 0 0 "[ . 1 . 2]" 1
273 1 28 LEU H 1 28 LEU HB2 . . 3.520 2.537 2.311 3.431 . 0 0 "[ . 1 . 2]" 1
274 1 28 LEU H 1 28 LEU QB . . 3.250 2.279 2.123 2.334 . 0 0 "[ . 1 . 2]" 1
275 1 28 LEU H 1 28 LEU HB3 . . 3.520 3.298 2.151 3.596 0.076 14 0 "[ . 1 . 2]" 1
276 1 28 LEU H 1 28 LEU HG . . 3.480 3.300 3.120 3.662 0.182 7 0 "[ . 1 . 2]" 1
277 1 28 LEU QB 1 29 ARG H . . 3.530 2.794 2.584 3.020 . 0 0 "[ . 1 . 2]" 1
278 1 28 LEU HB2 1 29 ARG H . . 3.950 3.126 2.692 4.068 0.118 16 0 "[ . 1 . 2]" 1
279 1 28 LEU HB3 1 29 ARG H . . 3.950 3.399 2.908 3.731 . 0 0 "[ . 1 . 2]" 1
280 1 28 LEU QD 1 29 ARG H . . 7.630 4.040 3.139 4.358 . 0 0 "[ . 1 . 2]" 1
281 1 29 ARG H 1 29 ARG HB2 . . 3.110 2.253 2.127 2.372 . 0 0 "[ . 1 . 2]" 1
282 1 29 ARG H 1 29 ARG QB . . 2.910 2.172 2.075 2.249 . 0 0 "[ . 1 . 2]" 1
283 1 29 ARG H 1 29 ARG HB3 . . 3.110 2.861 2.710 2.972 . 0 0 "[ . 1 . 2]" 1
284 1 29 ARG H 1 29 ARG HG2 . . 5.410 4.576 4.246 4.736 . 0 0 "[ . 1 . 2]" 1
285 1 29 ARG H 1 29 ARG QG . . 4.730 3.930 3.814 4.072 . 0 0 "[ . 1 . 2]" 1
286 1 29 ARG H 1 29 ARG HG3 . . 5.410 4.291 4.095 4.507 . 0 0 "[ . 1 . 2]" 1
287 1 29 ARG H 1 30 HIS H . . 3.760 2.795 2.539 2.906 . 0 0 "[ . 1 . 2]" 1
288 1 29 ARG HA 1 29 ARG QG . . 4.000 2.241 2.069 2.451 . 0 0 "[ . 1 . 2]" 1
289 1 29 ARG HA 1 32 LEU H . . 3.860 3.576 3.092 3.892 0.032 4 0 "[ . 1 . 2]" 1
290 1 29 ARG HA 1 32 LEU QD . . 6.700 2.605 2.036 3.323 . 0 0 "[ . 1 . 2]" 1
291 1 29 ARG HA 1 32 LEU HG . . 4.290 2.585 2.108 3.703 . 0 0 "[ . 1 . 2]" 1
292 1 29 ARG HA 1 33 ASN H . . 4.630 4.329 3.984 4.583 . 0 0 "[ . 1 . 2]" 1
293 1 29 ARG HB2 1 30 HIS H . . 3.700 3.648 3.536 3.722 0.022 18 0 "[ . 1 . 2]" 1
294 1 29 ARG HB3 1 30 HIS H . . 3.700 2.593 2.310 2.711 . 0 0 "[ . 1 . 2]" 1
295 1 29 ARG QD 1 32 LEU QD . . 8.510 4.165 2.707 5.408 . 0 0 "[ . 1 . 2]" 1
296 1 29 ARG QG 1 30 HIS H . . 6.380 4.054 3.756 4.436 . 0 0 "[ . 1 . 2]" 1
297 1 30 HIS H 1 30 HIS HB2 . . 3.170 2.223 2.115 2.311 . 0 0 "[ . 1 . 2]" 1
298 1 30 HIS H 1 30 HIS HB3 . . 3.170 2.906 2.730 3.145 . 0 0 "[ . 1 . 2]" 1
299 1 30 HIS H 1 31 TYR H . . 3.480 2.657 2.518 2.858 . 0 0 "[ . 1 . 2]" 1
300 1 30 HIS HA 1 33 ASN H . . 4.480 3.626 3.334 3.832 . 0 0 "[ . 1 . 2]" 1
301 1 30 HIS HA 1 33 ASN HB2 . . 4.450 2.611 2.203 2.972 . 0 0 "[ . 1 . 2]" 1
302 1 30 HIS HA 1 33 ASN QB . . 4.080 2.539 2.167 2.841 . 0 0 "[ . 1 . 2]" 1
303 1 30 HIS HA 1 33 ASN HB3 . . 4.450 3.508 2.904 4.011 . 0 0 "[ . 1 . 2]" 1
304 1 30 HIS HA 1 33 ASN QD . . 6.370 3.878 2.905 5.156 . 0 0 "[ . 1 . 2]" 1
305 1 30 HIS QB 1 31 TYR H . . 3.490 2.852 2.535 3.058 . 0 0 "[ . 1 . 2]" 1
306 1 30 HIS HB2 1 31 TYR H . . 3.800 3.758 3.563 3.860 0.060 14 0 "[ . 1 . 2]" 1
307 1 30 HIS HB3 1 31 TYR H . . 3.800 2.964 2.580 3.228 . 0 0 "[ . 1 . 2]" 1
308 1 30 HIS HD2 1 31 TYR HA . . 5.220 4.567 3.736 5.139 . 0 0 "[ . 1 . 2]" 1
309 1 30 HIS HD2 1 34 LEU QD . . 7.630 3.453 2.506 5.316 . 0 0 "[ . 1 . 2]" 1
310 1 31 TYR H 1 31 TYR HB2 . . 3.300 2.207 2.065 2.506 . 0 0 "[ . 1 . 2]" 1
311 1 31 TYR H 1 31 TYR QB . . 3.090 2.126 2.047 2.213 . 0 0 "[ . 1 . 2]" 1
312 1 31 TYR H 1 31 TYR HB3 . . 3.300 3.004 2.463 3.443 0.143 20 0 "[ . 1 . 2]" 1
313 1 31 TYR H 1 32 LEU H . . 3.330 2.807 2.614 3.122 . 0 0 "[ . 1 . 2]" 1
314 1 31 TYR HA 1 34 LEU H . . 3.800 3.812 3.571 3.936 0.136 5 0 "[ . 1 . 2]" 1
315 1 31 TYR HA 1 34 LEU QD . . 6.640 3.491 2.141 4.902 . 0 0 "[ . 1 . 2]" 1
316 1 31 TYR HB2 1 32 LEU H . . 3.830 3.113 2.383 3.805 . 0 0 "[ . 1 . 2]" 1
317 1 31 TYR HB3 1 32 LEU H . . 3.830 2.461 2.116 2.914 . 0 0 "[ . 1 . 2]" 1
318 1 31 TYR QD 1 32 LEU H . . 7.640 4.053 3.308 4.483 . 0 0 "[ . 1 . 2]" 1
319 1 31 TYR QD 1 32 LEU QD . . 9.770 4.493 2.771 5.399 . 0 0 "[ . 1 . 2]" 1
320 1 31 TYR QD 1 34 LEU QB . . 8.520 6.248 4.223 7.142 . 0 0 "[ . 1 . 2]" 1
321 1 31 TYR QD 1 34 LEU QD . . 9.460 4.422 2.693 5.312 . 0 0 "[ . 1 . 2]" 1
322 1 31 TYR QD 1 34 LEU HG . . 7.640 5.272 3.037 6.788 . 0 0 "[ . 1 . 2]" 1
323 1 31 TYR QD 1 35 VAL MG1 . . 8.670 3.392 2.477 5.169 . 0 0 "[ . 1 . 2]" 1
324 1 31 TYR QD 1 35 VAL MG2 . . 8.670 2.590 2.101 3.499 . 0 0 "[ . 1 . 2]" 1
325 1 31 TYR QE 1 32 LEU QD . . 9.760 6.075 4.472 6.664 . 0 0 "[ . 1 . 2]" 1
326 1 31 TYR QE 1 34 LEU QD . . 9.760 5.085 3.168 6.102 . 0 0 "[ . 1 . 2]" 1
327 1 31 TYR QE 1 35 VAL MG1 . . 8.660 4.035 2.341 5.775 . 0 0 "[ . 1 . 2]" 1
328 1 31 TYR QE 1 35 VAL MG2 . . 8.660 3.363 2.725 4.145 . 0 0 "[ . 1 . 2]" 1
329 1 32 LEU H 1 32 LEU HG . . 3.760 2.354 2.019 3.608 . 0 0 "[ . 1 . 2]" 1
330 1 32 LEU H 1 33 ASN H . . 3.330 2.874 2.685 2.989 . 0 0 "[ . 1 . 2]" 1
331 1 32 LEU HA 1 32 LEU HG . . 3.860 3.560 3.226 3.802 . 0 0 "[ . 1 . 2]" 1
332 1 32 LEU HA 1 33 ASN H . . 3.550 3.473 3.402 3.520 . 0 0 "[ . 1 . 2]" 1
333 1 32 LEU HA 1 35 VAL MG1 . . 5.410 3.292 2.912 3.979 . 0 0 "[ . 1 . 2]" 1
334 1 32 LEU HA 1 35 VAL QG . . 4.670 2.898 2.166 3.609 . 0 0 "[ . 1 . 2]" 1
335 1 32 LEU HA 1 35 VAL MG2 . . 5.410 3.505 2.187 4.134 . 0 0 "[ . 1 . 2]" 1
336 1 32 LEU HA 1 36 THR MG . . 6.530 4.091 2.619 5.515 . 0 0 "[ . 1 . 2]" 1
337 1 32 LEU HA 1 37 ARG H . . 5.250 4.782 3.675 5.249 . 0 0 "[ . 1 . 2]" 1
338 1 32 LEU QD 1 33 ASN H . . 7.630 3.583 2.532 4.214 . 0 0 "[ . 1 . 2]" 1
339 1 32 LEU HG 1 33 ASN H . . 4.230 3.504 2.436 4.326 0.096 12 0 "[ . 1 . 2]" 1
340 1 33 ASN H 1 33 ASN HB2 . . 3.210 2.155 2.023 2.352 . 0 0 "[ . 1 . 2]" 1
341 1 33 ASN H 1 33 ASN QB . . 2.960 2.093 2.001 2.187 . 0 0 "[ . 1 . 2]" 1
342 1 33 ASN H 1 33 ASN HB3 . . 3.210 2.887 2.600 3.176 . 0 0 "[ . 1 . 2]" 1
343 1 33 ASN H 1 34 LEU H . . 3.240 2.885 2.696 2.998 . 0 0 "[ . 1 . 2]" 1
344 1 33 ASN HB2 1 34 LEU H . . 3.760 3.707 3.484 3.849 0.089 16 0 "[ . 1 . 2]" 1
345 1 33 ASN HB3 1 34 LEU H . . 3.760 2.762 2.375 3.133 . 0 0 "[ . 1 . 2]" 1
346 1 34 LEU H 1 34 LEU HG . . 3.110 2.754 2.192 3.208 0.098 5 0 "[ . 1 . 2]" 1
347 1 34 LEU H 1 35 VAL H . . 3.110 2.121 1.896 2.797 . 0 0 "[ . 1 . 2]" 1
348 1 34 LEU H 1 35 VAL QG . . 8.090 3.433 3.084 3.766 . 0 0 "[ . 1 . 2]" 1
349 1 34 LEU HA 1 34 LEU HG . . 4.040 3.592 3.085 3.773 . 0 0 "[ . 1 . 2]" 1
350 1 34 LEU HA 1 35 VAL H . . 3.420 3.156 2.765 3.494 0.074 5 0 "[ . 1 . 2]" 1
351 1 34 LEU HA 1 37 ARG H . . 5.250 4.125 3.255 5.348 0.098 4 0 "[ . 1 . 2]" 1
352 1 34 LEU QB 1 35 VAL H . . 4.950 3.888 3.426 4.090 . 0 0 "[ . 1 . 2]" 1
353 1 34 LEU QD 1 35 VAL H . . 7.630 3.917 3.279 4.472 . 0 0 "[ . 1 . 2]" 1
354 1 34 LEU QD 1 37 ARG QD . . 8.510 4.923 3.657 5.425 . 0 0 "[ . 1 . 2]" 1
355 1 35 VAL H 1 35 VAL HB . . 3.050 2.437 2.229 2.766 . 0 0 "[ . 1 . 2]" 1
356 1 35 VAL HA 1 35 VAL HB . . 2.930 2.993 2.979 3.012 0.082 14 0 "[ . 1 . 2]" 1
357 1 35 VAL HA 1 36 THR H . . 3.300 3.401 3.261 3.473 0.173 9 0 "[ . 1 . 2]" 1
358 1 35 VAL HA 1 36 THR MG . . 6.530 5.189 4.788 5.771 . 0 0 "[ . 1 . 2]" 1
359 1 35 VAL HA 1 37 ARG H . . 5.280 4.371 2.721 4.909 . 0 0 "[ . 1 . 2]" 1
360 1 35 VAL HA 1 38 GLN H . . 5.130 4.326 3.621 5.173 0.043 14 0 "[ . 1 . 2]" 1
361 1 35 VAL HB 1 36 THR H . . 3.360 2.942 1.922 3.478 0.118 5 0 "[ . 1 . 2]" 1
362 1 35 VAL QG 1 36 THR H . . 5.600 3.108 1.937 3.675 . 0 0 "[ . 1 . 2]" 1
363 1 35 VAL MG1 1 36 THR H . . 5.910 3.288 1.945 4.168 . 0 0 "[ . 1 . 2]" 1
364 1 35 VAL MG1 1 36 THR HA . . 6.530 3.759 3.281 4.759 . 0 0 "[ . 1 . 2]" 1
365 1 35 VAL MG2 1 36 THR H . . 5.910 4.066 3.585 4.342 . 0 0 "[ . 1 . 2]" 1
366 1 35 VAL MG2 1 36 THR HA . . 6.530 5.613 5.505 5.887 . 0 0 "[ . 1 . 2]" 1
367 1 36 THR H 1 36 THR HB . . 3.580 3.254 2.062 3.714 0.134 20 0 "[ . 1 . 2]" 1
368 1 36 THR H 1 37 ARG H . . 3.210 2.421 2.059 2.910 . 0 0 "[ . 1 . 2]" 1
369 1 36 THR HA 1 37 ARG H . . 3.360 3.441 3.382 3.480 0.120 9 0 "[ . 1 . 2]" 1
370 1 36 THR HA 1 38 GLN H . . 5.190 3.676 3.360 5.044 . 0 0 "[ . 1 . 2]" 1
371 1 36 THR HA 1 39 ARG H . . 4.350 3.149 2.576 4.486 0.136 14 0 "[ . 1 . 2]" 1
372 1 36 THR HA 1 40 TYR QD . . 7.640 4.737 3.723 6.138 . 0 0 "[ . 1 . 2]" 1
373 1 36 THR HB 1 37 ARG H . . 3.480 3.427 2.957 3.553 0.073 7 0 "[ . 1 . 2]" 1
374 1 36 THR HB 1 39 ARG H . . 4.760 4.783 4.367 4.996 0.236 18 0 "[ . 1 . 2]" 1
375 1 36 THR HB 1 40 TYR QD . . 7.640 5.421 2.541 7.308 . 0 0 "[ . 1 . 2]" 1
376 1 36 THR MG 1 37 ARG H . . 6.530 4.038 2.896 4.398 . 0 0 "[ . 1 . 2]" 1
377 1 36 THR MG 1 39 ARG H . . 6.530 4.287 1.990 5.131 . 0 0 "[ . 1 . 2]" 1
378 1 36 THR MG 1 40 TYR QD . . 8.670 3.894 2.463 5.355 . 0 0 "[ . 1 . 2]" 1
379 1 36 THR MG 1 40 TYR QE . . 8.660 5.002 3.640 6.484 . 0 0 "[ . 1 . 2]" 1
380 1 37 ARG HA 1 38 GLN H . . 3.240 3.266 2.678 3.378 0.138 18 0 "[ . 1 . 2]" 1
381 1 38 GLN H 1 39 ARG H . . 3.170 2.263 1.992 2.864 . 0 0 "[ . 1 . 2]" 1
382 1 38 GLN HA 1 39 ARG H . . 3.080 3.132 3.087 3.177 0.097 18 0 "[ . 1 . 2]" 1
383 1 38 GLN HA 1 40 TYR H . . 5.000 4.724 3.253 5.079 0.079 17 0 "[ . 1 . 2]" 1
384 1 39 ARG H 1 39 ARG QB . . 3.870 3.074 2.175 3.457 . 0 0 "[ . 1 . 2]" 1
385 1 39 ARG H 1 39 ARG HG2 . . 5.440 4.542 3.331 5.336 . 0 0 "[ . 1 . 2]" 1
386 1 39 ARG H 1 39 ARG HG3 . . 5.440 3.987 2.643 5.207 . 0 0 "[ . 1 . 2]" 1
387 1 39 ARG H 1 40 TYR H . . 2.990 2.868 2.677 3.021 0.031 5 0 "[ . 1 . 2]" 1
388 1 39 ARG HA 1 39 ARG HE . . 5.380 4.605 2.620 5.387 0.007 12 0 "[ . 1 . 2]" 1
389 1 39 ARG HA 1 39 ARG QG . . 3.840 2.348 2.117 2.859 . 0 0 "[ . 1 . 2]" 1
390 1 39 ARG HA 1 40 TYR H . . 3.020 2.624 2.296 2.975 . 0 0 "[ . 1 . 2]" 1
391 1 40 TYR H 1 40 TYR HB2 . . 3.700 2.936 2.126 3.783 0.083 15 0 "[ . 1 . 2]" 1
392 1 40 TYR H 1 40 TYR QB . . 3.340 2.582 2.083 2.986 . 0 0 "[ . 1 . 2]" 1
393 1 40 TYR H 1 40 TYR HB3 . . 3.700 3.219 2.499 3.781 0.081 10 0 "[ . 1 . 2]" 1
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