NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451310 |
2rok   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rok
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 1071
_Distance_constraint_stats_list.Viol_count 890
_Distance_constraint_stats_list.Viol_total 469.243
_Distance_constraint_stats_list.Viol_max 0.165
_Distance_constraint_stats_list.Viol_rms 0.0077
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0264
_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 10 ASP 0.238 0.058 18 0 "[ . 1 . 2]"
1 11 LEU 0.365 0.059 5 0 "[ . 1 . 2]"
1 12 GLN 0.349 0.132 9 0 "[ . 1 . 2]"
1 13 PRO 0.075 0.049 5 0 "[ . 1 . 2]"
1 14 LYS 0.260 0.085 14 0 "[ . 1 . 2]"
1 15 ARG 0.580 0.085 14 0 "[ . 1 . 2]"
1 16 ASP 0.013 0.010 6 0 "[ . 1 . 2]"
1 17 HIS 0.198 0.033 11 0 "[ . 1 . 2]"
1 18 VAL 0.338 0.034 15 0 "[ . 1 . 2]"
1 19 LEU 0.209 0.031 17 0 "[ . 1 . 2]"
1 20 HIS 0.358 0.034 17 0 "[ . 1 . 2]"
1 21 VAL 0.757 0.031 11 0 "[ . 1 . 2]"
1 22 THR 0.359 0.034 17 0 "[ . 1 . 2]"
1 23 PHE 0.400 0.031 11 0 "[ . 1 . 2]"
1 24 PRO 0.132 0.063 5 0 "[ . 1 . 2]"
1 25 LYS 0.030 0.017 14 0 "[ . 1 . 2]"
1 26 GLU 0.296 0.083 5 0 "[ . 1 . 2]"
1 27 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 1.910 0.165 7 0 "[ . 1 . 2]"
1 29 THR 2.360 0.085 13 0 "[ . 1 . 2]"
1 30 SER 2.270 0.121 14 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LEU 3.933 0.121 14 0 "[ . 1 . 2]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLN 0.508 0.144 6 0 "[ . 1 . 2]"
1 35 LEU 0.479 0.053 13 0 "[ . 1 . 2]"
1 36 PHE 0.479 0.053 13 0 "[ . 1 . 2]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ALA 0.011 0.007 8 0 "[ . 1 . 2]"
1 39 PHE 0.126 0.018 18 0 "[ . 1 . 2]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASN 0.203 0.107 12 0 "[ . 1 . 2]"
1 42 ILE 0.266 0.107 12 0 "[ . 1 . 2]"
1 43 GLN 0.701 0.070 14 0 "[ . 1 . 2]"
1 44 ILE 0.234 0.023 17 0 "[ . 1 . 2]"
1 45 SER 1.033 0.067 13 0 "[ . 1 . 2]"
1 46 TRP 0.207 0.030 13 0 "[ . 1 . 2]"
1 47 ILE 2.056 0.072 17 0 "[ . 1 . 2]"
1 48 ASP 1.475 0.086 15 0 "[ . 1 . 2]"
1 49 ASP 1.145 0.086 15 0 "[ . 1 . 2]"
1 50 THR 0.173 0.059 10 0 "[ . 1 . 2]"
1 51 SER 0.044 0.014 13 0 "[ . 1 . 2]"
1 52 ALA 0.142 0.012 5 0 "[ . 1 . 2]"
1 53 PHE 0.900 0.049 16 0 "[ . 1 . 2]"
1 54 VAL 0.006 0.005 6 0 "[ . 1 . 2]"
1 55 SER 0.713 0.070 14 0 "[ . 1 . 2]"
1 56 LEU 0.060 0.019 18 0 "[ . 1 . 2]"
1 57 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 GLN 0.072 0.033 20 0 "[ . 1 . 2]"
1 59 PRO 0.282 0.046 10 0 "[ . 1 . 2]"
1 60 GLU 0.234 0.046 10 0 "[ . 1 . 2]"
1 61 GLN 0.083 0.041 13 0 "[ . 1 . 2]"
1 62 VAL 0.132 0.033 11 0 "[ . 1 . 2]"
1 63 GLN 0.131 0.020 20 0 "[ . 1 . 2]"
1 64 ILE 0.122 0.041 13 0 "[ . 1 . 2]"
1 65 ALA 1.495 0.092 19 0 "[ . 1 . 2]"
1 66 VAL 0.060 0.011 1 0 "[ . 1 . 2]"
1 67 ASN 0.609 0.047 4 0 "[ . 1 . 2]"
1 68 THR 2.104 0.092 19 0 "[ . 1 . 2]"
1 69 SER 0.250 0.030 18 0 "[ . 1 . 2]"
1 70 LYS 0.174 0.032 20 0 "[ . 1 . 2]"
1 71 TYR 0.094 0.094 20 0 "[ . 1 . 2]"
1 72 ALA 0.784 0.065 17 0 "[ . 1 . 2]"
1 73 GLU 0.534 0.065 17 0 "[ . 1 . 2]"
1 74 SER 0.115 0.030 11 0 "[ . 1 . 2]"
1 75 TYR 0.192 0.022 14 0 "[ . 1 . 2]"
1 76 ARG 0.243 0.042 11 0 "[ . 1 . 2]"
1 77 ILE 0.955 0.047 14 0 "[ . 1 . 2]"
1 78 GLN 0.002 0.002 12 0 "[ . 1 . 2]"
1 79 THR 0.077 0.019 17 0 "[ . 1 . 2]"
1 80 TYR 0.141 0.025 17 0 "[ . 1 . 2]"
1 81 ALA 0.261 0.020 6 0 "[ . 1 . 2]"
1 82 GLU 0.179 0.128 17 0 "[ . 1 . 2]"
1 83 TYR 0.199 0.036 13 0 "[ . 1 . 2]"
1 84 VAL 1.553 0.072 16 0 "[ . 1 . 2]"
1 85 GLY 0.887 0.071 5 0 "[ . 1 . 2]"
1 86 LYS 0.279 0.061 17 0 "[ . 1 . 2]"
1 87 LYS 0.723 0.096 17 0 "[ . 1 . 2]"
1 88 GLN 0.166 0.058 4 0 "[ . 1 . 2]"
1 89 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 GLN 0.218 0.109 8 0 "[ . 1 . 2]"
1 93 VAL 0.218 0.109 8 0 "[ . 1 . 2]"
1 94 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 SER 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 10 ASP HA 1 11 LEU H . . 3.230 2.616 2.155 3.288 0.058 18 0 "[ . 1 . 2]" 1
2 1 10 ASP HA 1 11 LEU HG . . 5.500 4.286 3.202 5.557 0.057 11 0 "[ . 1 . 2]" 1
3 1 10 ASP HA 1 11 LEU QB . . 5.250 4.573 4.117 5.282 0.032 18 0 "[ . 1 . 2]" 1
4 1 11 LEU H 1 11 LEU HG . . 3.780 2.762 2.006 3.637 . 0 0 "[ . 1 . 2]" 1
5 1 11 LEU H 1 11 LEU QB . . 3.390 2.666 2.399 3.244 . 0 0 "[ . 1 . 2]" 1
6 1 11 LEU H 1 11 LEU QD . . 4.470 3.079 1.761 3.762 . 0 0 "[ . 1 . 2]" 1
7 1 11 LEU HA 1 12 GLN H . . 3.250 2.829 2.124 3.309 0.059 5 0 "[ . 1 . 2]" 1
8 1 11 LEU QB 1 12 GLN H . . 4.210 3.282 2.104 4.069 . 0 0 "[ . 1 . 2]" 1
9 1 12 GLN H 1 12 GLN HB2 . . 3.990 2.929 2.245 3.962 . 0 0 "[ . 1 . 2]" 1
10 1 12 GLN H 1 12 GLN HB3 . . 3.990 3.488 2.434 3.961 . 0 0 "[ . 1 . 2]" 1
11 1 12 GLN H 1 12 GLN QB . . 3.330 2.670 2.170 3.329 . 0 0 "[ . 1 . 2]" 1
12 1 12 GLN H 1 12 GLN QG . . 3.930 2.870 2.209 4.062 0.132 9 0 "[ . 1 . 2]" 1
13 1 12 GLN H 1 13 PRO QD . . 4.910 3.896 2.598 4.515 . 0 0 "[ . 1 . 2]" 1
14 1 12 GLN HA 1 13 PRO HD2 . . 3.350 2.485 2.171 2.910 . 0 0 "[ . 1 . 2]" 1
15 1 12 GLN HA 1 13 PRO HD3 . . 3.350 2.485 2.014 3.299 . 0 0 "[ . 1 . 2]" 1
16 1 12 GLN HA 1 13 PRO QD . . 2.920 2.149 1.973 2.585 . 0 0 "[ . 1 . 2]" 1
17 1 12 GLN HA 1 13 PRO QG . . 4.470 4.068 3.873 4.474 0.004 15 0 "[ . 1 . 2]" 1
18 1 13 PRO HA 1 14 LYS H . . 3.520 2.696 2.104 3.536 0.016 4 0 "[ . 1 . 2]" 1
19 1 13 PRO QB 1 14 LYS H . . 3.880 2.977 2.382 3.929 0.049 5 0 "[ . 1 . 2]" 1
20 1 13 PRO QG 1 14 LYS H . . 4.680 4.042 2.701 4.683 0.003 11 0 "[ . 1 . 2]" 1
21 1 14 LYS H 1 14 LYS HG2 . . 4.710 3.663 2.056 4.713 0.003 18 0 "[ . 1 . 2]" 1
22 1 14 LYS H 1 14 LYS HG3 . . 4.710 3.376 2.417 4.710 0.000 8 0 "[ . 1 . 2]" 1
23 1 14 LYS H 1 14 LYS QB . . 3.500 2.646 2.185 3.217 . 0 0 "[ . 1 . 2]" 1
24 1 14 LYS H 1 14 LYS QG . . 4.090 2.931 2.036 4.162 0.072 8 0 "[ . 1 . 2]" 1
25 1 14 LYS HA 1 15 ARG H . . 3.380 2.770 2.146 3.465 0.085 14 0 "[ . 1 . 2]" 1
26 1 15 ARG H 1 15 ARG QG . . 4.450 3.008 2.235 3.331 . 0 0 "[ . 1 . 2]" 1
27 1 15 ARG HA 1 15 ARG HD2 . . 4.510 3.815 2.805 4.570 0.060 5 0 "[ . 1 . 2]" 1
28 1 15 ARG HA 1 15 ARG HD3 . . 4.510 3.235 2.154 4.571 0.061 6 0 "[ . 1 . 2]" 1
29 1 15 ARG HA 1 15 ARG QD . . 3.920 3.012 2.114 3.931 0.011 20 0 "[ . 1 . 2]" 1
30 1 15 ARG HA 1 15 ARG QG . . 3.810 2.774 2.206 3.469 . 0 0 "[ . 1 . 2]" 1
31 1 15 ARG HA 1 17 HIS H . . 5.290 3.385 2.987 3.820 . 0 0 "[ . 1 . 2]" 1
32 1 15 ARG HA 1 17 HIS HE1 . . 4.160 3.385 2.596 4.039 . 0 0 "[ . 1 . 2]" 1
33 1 15 ARG HA 1 18 VAL HB . . 4.320 3.398 2.860 4.221 . 0 0 "[ . 1 . 2]" 1
34 1 15 ARG HA 1 18 VAL MG2 . . 3.610 2.369 2.172 3.302 . 0 0 "[ . 1 . 2]" 1
35 1 15 ARG HD2 1 18 VAL MG2 . . 4.600 3.612 2.655 4.607 0.007 13 0 "[ . 1 . 2]" 1
36 1 15 ARG HD2 1 80 TYR QE . . 4.660 3.360 2.931 4.097 . 0 0 "[ . 1 . 2]" 1
37 1 15 ARG HD3 1 18 VAL MG2 . . 4.600 2.958 2.375 4.160 . 0 0 "[ . 1 . 2]" 1
38 1 15 ARG HD3 1 80 TYR QE . . 4.660 4.032 3.122 4.685 0.025 17 0 "[ . 1 . 2]" 1
39 1 15 ARG QB 1 18 VAL MG2 . . 3.770 3.100 2.197 3.774 0.004 14 0 "[ . 1 . 2]" 1
40 1 15 ARG QB 1 80 TYR QD . . 4.140 2.903 2.522 4.147 0.007 6 0 "[ . 1 . 2]" 1
41 1 15 ARG QD 1 18 VAL MG1 . . 4.820 3.106 2.567 3.980 . 0 0 "[ . 1 . 2]" 1
42 1 15 ARG QD 1 18 VAL MG2 . . 3.930 2.772 2.257 3.720 . 0 0 "[ . 1 . 2]" 1
43 1 15 ARG QD 1 80 TYR QD . . 4.730 3.242 2.840 3.742 . 0 0 "[ . 1 . 2]" 1
44 1 15 ARG QD 1 80 TYR QE . . 4.090 3.127 2.719 3.536 . 0 0 "[ . 1 . 2]" 1
45 1 15 ARG QG 1 18 VAL MG2 . . 4.410 3.596 2.375 4.306 . 0 0 "[ . 1 . 2]" 1
46 1 15 ARG QG 1 80 TYR QE . . 4.580 3.473 2.566 4.586 0.006 8 0 "[ . 1 . 2]" 1
47 1 16 ASP H 1 16 ASP QB . . 3.650 2.337 2.161 2.845 . 0 0 "[ . 1 . 2]" 1
48 1 16 ASP H 1 17 HIS H . . 3.940 2.701 1.967 2.895 . 0 0 "[ . 1 . 2]" 1
49 1 16 ASP QB 1 17 HIS H . . 4.560 3.118 2.391 3.910 . 0 0 "[ . 1 . 2]" 1
50 1 16 ASP QB 1 59 PRO QB . . 4.180 3.282 2.352 4.190 0.010 6 0 "[ . 1 . 2]" 1
51 1 17 HIS H 1 17 HIS HD2 . . 4.680 4.563 4.169 4.701 0.021 11 0 "[ . 1 . 2]" 1
52 1 17 HIS H 1 18 VAL H . . 3.790 2.712 2.427 3.412 . 0 0 "[ . 1 . 2]" 1
53 1 17 HIS H 1 18 VAL MG2 . . 4.170 3.097 2.852 3.348 . 0 0 "[ . 1 . 2]" 1
54 1 17 HIS H 1 62 VAL MG2 . . 4.770 4.240 4.001 4.443 . 0 0 "[ . 1 . 2]" 1
55 1 17 HIS HA 1 59 PRO HA . . 3.960 2.448 2.187 3.481 . 0 0 "[ . 1 . 2]" 1
56 1 17 HIS HA 1 62 VAL MG1 . . 4.050 4.022 3.833 4.083 0.033 11 0 "[ . 1 . 2]" 1
57 1 17 HIS HA 1 62 VAL MG2 . . 3.200 2.152 2.028 2.336 . 0 0 "[ . 1 . 2]" 1
58 1 17 HIS HD2 1 18 VAL HA . . 4.900 4.521 4.154 4.902 0.002 2 0 "[ . 1 . 2]" 1
59 1 17 HIS HD2 1 55 SER HB2 . . 4.810 4.433 4.210 4.807 . 0 0 "[ . 1 . 2]" 1
60 1 17 HIS HD2 1 55 SER HB3 . . 4.810 3.089 2.506 4.676 . 0 0 "[ . 1 . 2]" 1
61 1 17 HIS HD2 1 55 SER QB . . 4.090 2.960 2.488 4.096 0.006 1 0 "[ . 1 . 2]" 1
62 1 17 HIS HE1 1 18 VAL MG2 . . 4.750 3.337 2.881 4.310 . 0 0 "[ . 1 . 2]" 1
63 1 17 HIS QB 1 18 VAL H . . 4.770 4.042 4.000 4.099 . 0 0 "[ . 1 . 2]" 1
64 1 17 HIS QB 1 18 VAL MG2 . . 4.090 3.899 3.751 4.034 . 0 0 "[ . 1 . 2]" 1
65 1 17 HIS QB 1 56 LEU H . . 4.690 3.407 3.059 3.646 . 0 0 "[ . 1 . 2]" 1
66 1 17 HIS QB 1 59 PRO HA . . 4.540 3.330 2.370 4.521 . 0 0 "[ . 1 . 2]" 1
67 1 17 HIS QB 1 62 VAL MG2 . . 3.920 3.458 3.178 3.618 . 0 0 "[ . 1 . 2]" 1
68 1 18 VAL H 1 18 VAL HB . . 3.580 2.669 2.600 2.729 . 0 0 "[ . 1 . 2]" 1
69 1 18 VAL H 1 18 VAL MG1 . . 4.410 3.921 3.885 3.949 . 0 0 "[ . 1 . 2]" 1
70 1 18 VAL H 1 18 VAL MG2 . . 3.520 2.673 2.542 2.845 . 0 0 "[ . 1 . 2]" 1
71 1 18 VAL H 1 62 VAL MG2 . . 4.620 3.121 2.816 3.519 . 0 0 "[ . 1 . 2]" 1
72 1 18 VAL HA 1 18 VAL MG1 . . 3.330 2.388 2.348 2.441 . 0 0 "[ . 1 . 2]" 1
73 1 18 VAL HA 1 18 VAL MG2 . . 3.240 2.429 2.375 2.484 . 0 0 "[ . 1 . 2]" 1
74 1 18 VAL HA 1 19 LEU H . . 3.200 2.098 2.043 2.159 . 0 0 "[ . 1 . 2]" 1
75 1 18 VAL HA 1 55 SER HA . . 3.470 2.327 2.224 2.484 . 0 0 "[ . 1 . 2]" 1
76 1 18 VAL HA 1 56 LEU H . . 4.420 3.304 3.030 3.584 . 0 0 "[ . 1 . 2]" 1
77 1 18 VAL HB 1 80 TYR H . . 4.770 4.053 3.789 4.293 . 0 0 "[ . 1 . 2]" 1
78 1 18 VAL HB 1 80 TYR HB2 . . 3.980 2.500 2.296 2.772 . 0 0 "[ . 1 . 2]" 1
79 1 18 VAL HB 1 80 TYR HB3 . . 4.020 3.260 2.861 3.659 . 0 0 "[ . 1 . 2]" 1
80 1 18 VAL HB 1 80 TYR QD . . 4.600 3.616 3.271 4.010 . 0 0 "[ . 1 . 2]" 1
81 1 18 VAL MG1 1 19 LEU H . . 3.410 2.468 2.255 2.761 . 0 0 "[ . 1 . 2]" 1
82 1 18 VAL MG1 1 19 LEU HA . . 4.250 3.879 3.735 4.035 . 0 0 "[ . 1 . 2]" 1
83 1 18 VAL MG1 1 53 PHE HA . . 4.310 3.792 3.612 3.959 . 0 0 "[ . 1 . 2]" 1
84 1 18 VAL MG1 1 53 PHE HB2 . . 3.830 3.776 3.568 3.864 0.034 15 0 "[ . 1 . 2]" 1
85 1 18 VAL MG1 1 53 PHE HB3 . . 3.130 2.486 2.301 2.613 . 0 0 "[ . 1 . 2]" 1
86 1 18 VAL MG1 1 53 PHE QD . . 3.000 3.003 2.860 3.023 0.023 12 0 "[ . 1 . 2]" 1
87 1 18 VAL MG1 1 54 VAL H . . 3.940 2.905 2.699 3.183 . 0 0 "[ . 1 . 2]" 1
88 1 18 VAL MG1 1 55 SER HA . . 4.250 2.997 2.717 3.322 . 0 0 "[ . 1 . 2]" 1
89 1 18 VAL MG1 1 80 TYR H . . 4.820 4.081 3.880 4.387 . 0 0 "[ . 1 . 2]" 1
90 1 18 VAL MG1 1 80 TYR HA . . 4.550 4.135 3.867 4.510 . 0 0 "[ . 1 . 2]" 1
91 1 18 VAL MG1 1 80 TYR HB2 . . 4.090 2.613 2.341 2.940 . 0 0 "[ . 1 . 2]" 1
92 1 18 VAL MG1 1 80 TYR HB3 . . 5.080 4.007 3.731 4.313 . 0 0 "[ . 1 . 2]" 1
93 1 18 VAL MG1 1 80 TYR QD . . 3.530 2.622 2.184 3.363 . 0 0 "[ . 1 . 2]" 1
94 1 18 VAL MG2 1 19 LEU H . . 3.990 3.934 3.849 3.995 0.005 3 0 "[ . 1 . 2]" 1
95 1 18 VAL MG2 1 55 SER HA . . 3.690 2.503 2.261 2.885 . 0 0 "[ . 1 . 2]" 1
96 1 18 VAL MG2 1 55 SER HB2 . . 4.390 3.972 2.841 4.384 . 0 0 "[ . 1 . 2]" 1
97 1 18 VAL MG2 1 55 SER HB3 . . 4.390 3.518 2.932 4.267 . 0 0 "[ . 1 . 2]" 1
98 1 18 VAL MG2 1 55 SER QB . . 3.720 3.170 2.791 3.459 . 0 0 "[ . 1 . 2]" 1
99 1 18 VAL MG2 1 56 LEU H . . 5.120 3.784 3.495 4.072 . 0 0 "[ . 1 . 2]" 1
100 1 19 LEU H 1 19 LEU HB2 . . 3.860 2.430 2.389 2.518 . 0 0 "[ . 1 . 2]" 1
101 1 19 LEU H 1 19 LEU HG . . 4.080 2.868 2.566 3.056 . 0 0 "[ . 1 . 2]" 1
102 1 19 LEU H 1 19 LEU MD2 . . 4.840 3.897 3.630 4.091 . 0 0 "[ . 1 . 2]" 1
103 1 19 LEU H 1 54 VAL H . . 4.170 2.928 2.849 3.068 . 0 0 "[ . 1 . 2]" 1
104 1 19 LEU H 1 54 VAL HB . . 4.460 3.808 3.635 3.980 . 0 0 "[ . 1 . 2]" 1
105 1 19 LEU H 1 55 SER HA . . 4.300 3.539 3.433 3.742 . 0 0 "[ . 1 . 2]" 1
106 1 19 LEU HA 1 19 LEU MD1 . . 4.360 3.920 3.904 3.937 . 0 0 "[ . 1 . 2]" 1
107 1 19 LEU HA 1 19 LEU MD2 . . 3.410 2.231 2.174 2.291 . 0 0 "[ . 1 . 2]" 1
108 1 19 LEU HA 1 20 HIS H . . 3.360 2.302 2.254 2.332 . 0 0 "[ . 1 . 2]" 1
109 1 19 LEU HA 1 79 THR HA . . 3.670 2.362 2.253 2.461 . 0 0 "[ . 1 . 2]" 1
110 1 19 LEU HA 1 80 TYR H . . 4.110 2.996 2.750 3.202 . 0 0 "[ . 1 . 2]" 1
111 1 19 LEU HB2 1 20 HIS H . . 4.360 3.612 3.499 3.694 . 0 0 "[ . 1 . 2]" 1
112 1 19 LEU HB2 1 21 VAL MG2 . . 3.730 3.274 3.016 3.500 . 0 0 "[ . 1 . 2]" 1
113 1 19 LEU HB2 1 54 VAL H . . 4.650 3.155 2.998 3.305 . 0 0 "[ . 1 . 2]" 1
114 1 19 LEU HB2 1 54 VAL HB . . 3.780 2.461 2.255 2.682 . 0 0 "[ . 1 . 2]" 1
115 1 19 LEU HB2 1 54 VAL MG1 . . 5.120 3.747 3.499 3.903 . 0 0 "[ . 1 . 2]" 1
116 1 19 LEU HB2 1 54 VAL MG2 . . 4.480 3.914 3.669 4.182 . 0 0 "[ . 1 . 2]" 1
117 1 19 LEU HB2 1 77 ILE MG . . 3.710 3.712 3.661 3.741 0.031 17 0 "[ . 1 . 2]" 1
118 1 19 LEU HB3 1 20 HIS H . . 3.950 2.421 2.340 2.478 . 0 0 "[ . 1 . 2]" 1
119 1 19 LEU HB3 1 21 VAL MG2 . . 4.080 3.045 2.868 3.227 . 0 0 "[ . 1 . 2]" 1
120 1 19 LEU HB3 1 77 ILE MG . . 3.610 2.446 2.356 2.540 . 0 0 "[ . 1 . 2]" 1
121 1 19 LEU HB3 1 78 GLN H . . 4.970 3.719 3.609 3.825 . 0 0 "[ . 1 . 2]" 1
122 1 19 LEU HG 1 62 VAL MG2 . . 3.910 2.519 2.191 3.159 . 0 0 "[ . 1 . 2]" 1
123 1 19 LEU MD1 1 36 PHE HZ . . 4.380 3.046 2.608 3.406 . 0 0 "[ . 1 . 2]" 1
124 1 19 LEU MD1 1 36 PHE QE . . 3.560 2.258 2.079 2.533 . 0 0 "[ . 1 . 2]" 1
125 1 19 LEU MD1 1 54 VAL HB . . 4.350 3.079 2.823 3.370 . 0 0 "[ . 1 . 2]" 1
126 1 19 LEU MD1 1 65 ALA MB . . 3.250 2.044 1.984 2.128 . 0 0 "[ . 1 . 2]" 1
127 1 19 LEU MD1 1 77 ILE MD . . 3.780 3.063 2.508 3.421 . 0 0 "[ . 1 . 2]" 1
128 1 19 LEU MD1 1 77 ILE MG . . 3.020 2.170 2.087 2.240 . 0 0 "[ . 1 . 2]" 1
129 1 19 LEU MD2 1 20 HIS H . . 4.590 3.329 3.247 3.417 . 0 0 "[ . 1 . 2]" 1
130 1 19 LEU MD2 1 62 VAL HA . . 3.810 2.451 2.201 2.805 . 0 0 "[ . 1 . 2]" 1
131 1 19 LEU MD2 1 65 ALA MB . . 3.670 2.539 2.177 2.824 . 0 0 "[ . 1 . 2]" 1
132 1 19 LEU MD2 1 78 GLN H . . 5.260 3.682 3.452 3.880 . 0 0 "[ . 1 . 2]" 1
133 1 19 LEU MD2 1 79 THR HA . . 3.620 2.365 2.102 2.827 . 0 0 "[ . 1 . 2]" 1
134 1 19 LEU MD2 1 80 TYR H . . 4.780 3.973 3.653 4.347 . 0 0 "[ . 1 . 2]" 1
135 1 20 HIS H 1 20 HIS HB2 . . 3.910 3.298 3.242 3.368 . 0 0 "[ . 1 . 2]" 1
136 1 20 HIS H 1 20 HIS HB3 . . 3.910 2.603 2.529 2.673 . 0 0 "[ . 1 . 2]" 1
137 1 20 HIS H 1 20 HIS QB . . 3.390 2.511 2.455 2.570 . 0 0 "[ . 1 . 2]" 1
138 1 20 HIS H 1 78 GLN H . . 3.910 2.912 2.824 2.973 . 0 0 "[ . 1 . 2]" 1
139 1 20 HIS H 1 79 THR HA . . 4.620 3.528 3.330 3.626 . 0 0 "[ . 1 . 2]" 1
140 1 20 HIS HA 1 21 VAL H . . 3.250 2.191 2.173 2.221 . 0 0 "[ . 1 . 2]" 1
141 1 20 HIS HA 1 53 PHE HA . . 3.000 2.286 2.205 2.372 . 0 0 "[ . 1 . 2]" 1
142 1 20 HIS HA 1 53 PHE QD . . 4.200 2.814 2.592 3.009 . 0 0 "[ . 1 . 2]" 1
143 1 20 HIS HA 1 54 VAL H . . 4.990 3.590 3.463 3.731 . 0 0 "[ . 1 . 2]" 1
144 1 20 HIS HB2 1 83 TYR HB2 . . 4.520 2.874 2.668 3.060 . 0 0 "[ . 1 . 2]" 1
145 1 20 HIS HB2 1 83 TYR HB3 . . 4.520 3.303 3.087 3.712 . 0 0 "[ . 1 . 2]" 1
146 1 20 HIS HB3 1 83 TYR HB2 . . 4.520 2.580 2.340 2.827 . 0 0 "[ . 1 . 2]" 1
147 1 20 HIS HB3 1 83 TYR HB3 . . 4.520 3.636 3.298 3.954 . 0 0 "[ . 1 . 2]" 1
148 1 20 HIS HD2 1 47 ILE MD . . 3.220 2.376 2.016 2.678 . 0 0 "[ . 1 . 2]" 1
149 1 20 HIS HD2 1 53 PHE QE . . 3.980 3.278 2.814 3.997 0.017 16 0 "[ . 1 . 2]" 1
150 1 20 HIS HE1 1 22 THR MG . . 3.640 3.644 3.446 3.674 0.034 17 0 "[ . 1 . 2]" 1
151 1 20 HIS QB 1 53 PHE QD . . 4.600 2.571 2.382 2.787 . 0 0 "[ . 1 . 2]" 1
152 1 20 HIS QB 1 53 PHE QE . . 4.620 2.597 2.422 2.873 . 0 0 "[ . 1 . 2]" 1
153 1 20 HIS QB 1 78 GLN H . . 4.820 3.668 3.401 3.885 . 0 0 "[ . 1 . 2]" 1
154 1 20 HIS QB 1 80 TYR HA . . 4.330 3.107 2.794 3.491 . 0 0 "[ . 1 . 2]" 1
155 1 20 HIS QB 1 83 TYR QB . . 3.120 2.316 2.182 2.455 . 0 0 "[ . 1 . 2]" 1
156 1 21 VAL H 1 21 VAL HB . . 3.850 2.804 2.758 2.844 . 0 0 "[ . 1 . 2]" 1
157 1 21 VAL H 1 21 VAL MG1 . . 4.020 3.961 3.946 3.974 . 0 0 "[ . 1 . 2]" 1
158 1 21 VAL H 1 21 VAL MG2 . . 3.440 2.644 2.574 2.706 . 0 0 "[ . 1 . 2]" 1
159 1 21 VAL H 1 52 ALA MB . . 4.760 4.176 4.071 4.250 . 0 0 "[ . 1 . 2]" 1
160 1 21 VAL H 1 53 PHE HA . . 4.710 3.509 3.443 3.596 . 0 0 "[ . 1 . 2]" 1
161 1 21 VAL HA 1 21 VAL MG1 . . 3.330 2.352 2.328 2.390 . 0 0 "[ . 1 . 2]" 1
162 1 21 VAL HA 1 21 VAL MG2 . . 3.500 2.579 2.536 2.631 . 0 0 "[ . 1 . 2]" 1
163 1 21 VAL HA 1 22 THR H . . 3.180 2.187 2.170 2.209 . 0 0 "[ . 1 . 2]" 1
164 1 21 VAL HA 1 77 ILE HA . . 3.770 2.493 2.444 2.536 . 0 0 "[ . 1 . 2]" 1
165 1 21 VAL HA 1 78 GLN H . . 4.660 3.751 3.645 3.844 . 0 0 "[ . 1 . 2]" 1
166 1 21 VAL HB 1 22 THR H . . 4.660 3.899 3.825 3.968 . 0 0 "[ . 1 . 2]" 1
167 1 21 VAL HB 1 23 PHE QD . . 4.100 3.328 3.156 3.457 . 0 0 "[ . 1 . 2]" 1
168 1 21 VAL HB 1 32 LEU MD2 . . 4.210 3.198 3.000 3.430 . 0 0 "[ . 1 . 2]" 1
169 1 21 VAL HB 1 36 PHE QE . . 4.830 4.209 4.075 4.531 . 0 0 "[ . 1 . 2]" 1
170 1 21 VAL HB 1 52 ALA H . . 5.060 3.313 3.122 3.500 . 0 0 "[ . 1 . 2]" 1
171 1 21 VAL HB 1 52 ALA MB . . 4.310 3.328 3.122 3.567 . 0 0 "[ . 1 . 2]" 1
172 1 21 VAL HB 1 54 VAL MG2 . . 4.360 3.377 3.135 3.587 . 0 0 "[ . 1 . 2]" 1
173 1 21 VAL MG1 1 22 THR H . . 3.320 2.408 2.343 2.479 . 0 0 "[ . 1 . 2]" 1
174 1 21 VAL MG1 1 23 PHE QD . . 3.100 2.096 2.061 2.145 . 0 0 "[ . 1 . 2]" 1
175 1 21 VAL MG1 1 32 LEU MD1 . . 4.170 4.175 4.069 4.192 0.022 9 0 "[ . 1 . 2]" 1
176 1 21 VAL MG1 1 32 LEU MD2 . . 3.100 2.424 2.340 2.519 . 0 0 "[ . 1 . 2]" 1
177 1 21 VAL MG1 1 35 LEU MD2 . . 3.750 2.546 2.334 2.774 . 0 0 "[ . 1 . 2]" 1
178 1 21 VAL MG1 1 36 PHE HZ . . 4.190 3.001 2.669 3.445 . 0 0 "[ . 1 . 2]" 1
179 1 21 VAL MG1 1 36 PHE QE . . 4.140 2.708 2.451 3.139 . 0 0 "[ . 1 . 2]" 1
180 1 21 VAL MG1 1 52 ALA MB . . 4.860 4.363 4.176 4.589 . 0 0 "[ . 1 . 2]" 1
181 1 21 VAL MG1 1 75 TYR QB . . 4.310 3.067 2.835 3.352 . 0 0 "[ . 1 . 2]" 1
182 1 21 VAL MG1 1 75 TYR QD . . 3.280 3.279 3.128 3.302 0.022 14 0 "[ . 1 . 2]" 1
183 1 21 VAL MG1 1 77 ILE HA . . 4.360 3.361 3.104 3.542 . 0 0 "[ . 1 . 2]" 1
184 1 21 VAL MG2 1 22 THR H . . 4.310 4.156 4.114 4.241 . 0 0 "[ . 1 . 2]" 1
185 1 21 VAL MG2 1 23 PHE QD . . 4.400 4.420 4.405 4.431 0.031 11 0 "[ . 1 . 2]" 1
186 1 21 VAL MG2 1 35 LEU MD2 . . 4.310 3.539 3.183 3.747 . 0 0 "[ . 1 . 2]" 1
187 1 21 VAL MG2 1 36 PHE HZ . . 3.250 2.262 2.150 2.422 . 0 0 "[ . 1 . 2]" 1
188 1 21 VAL MG2 1 36 PHE QE . . 3.240 2.282 2.207 2.525 . 0 0 "[ . 1 . 2]" 1
189 1 21 VAL MG2 1 54 VAL H . . 4.520 3.598 3.446 3.838 . 0 0 "[ . 1 . 2]" 1
190 1 21 VAL MG2 1 54 VAL HB . . 3.970 2.871 2.747 3.126 . 0 0 "[ . 1 . 2]" 1
191 1 21 VAL MG2 1 54 VAL MG1 . . 4.100 3.649 3.544 3.886 . 0 0 "[ . 1 . 2]" 1
192 1 21 VAL MG2 1 54 VAL MG2 . . 3.070 2.095 2.041 2.145 . 0 0 "[ . 1 . 2]" 1
193 1 21 VAL MG2 1 77 ILE HA . . 4.090 3.290 2.950 3.627 . 0 0 "[ . 1 . 2]" 1
194 1 22 THR H 1 22 THR HB . . 3.790 2.851 2.758 3.039 . 0 0 "[ . 1 . 2]" 1
195 1 22 THR H 1 22 THR MG . . 4.020 3.974 3.948 4.004 . 0 0 "[ . 1 . 2]" 1
196 1 22 THR H 1 76 ARG H . . 3.670 2.868 2.780 2.951 . 0 0 "[ . 1 . 2]" 1
197 1 22 THR H 1 76 ARG QB . . 4.610 3.459 3.046 3.778 . 0 0 "[ . 1 . 2]" 1
198 1 22 THR HA 1 22 THR MG . . 3.320 2.298 2.236 2.327 . 0 0 "[ . 1 . 2]" 1
199 1 22 THR HA 1 23 PHE H . . 3.180 2.189 2.162 2.219 . 0 0 "[ . 1 . 2]" 1
200 1 22 THR HB 1 23 PHE H . . 4.170 3.962 3.769 4.029 . 0 0 "[ . 1 . 2]" 1
201 1 22 THR HB 1 76 ARG H . . 4.090 3.546 3.296 3.793 . 0 0 "[ . 1 . 2]" 1
202 1 22 THR HB 1 76 ARG HB2 . . 4.340 3.690 2.260 4.258 . 0 0 "[ . 1 . 2]" 1
203 1 22 THR HB 1 76 ARG HB3 . . 4.340 2.712 2.111 4.301 . 0 0 "[ . 1 . 2]" 1
204 1 22 THR HB 1 76 ARG QB . . 3.530 2.463 2.097 3.015 . 0 0 "[ . 1 . 2]" 1
205 1 22 THR MG 1 23 PHE H . . 3.540 2.574 2.520 2.634 . 0 0 "[ . 1 . 2]" 1
206 1 22 THR MG 1 51 SER HA . . 4.660 3.826 3.631 3.979 . 0 0 "[ . 1 . 2]" 1
207 1 22 THR MG 1 51 SER HB2 . . 4.780 4.080 3.041 4.786 0.006 14 0 "[ . 1 . 2]" 1
208 1 22 THR MG 1 51 SER HB3 . . 4.780 3.276 2.370 4.675 . 0 0 "[ . 1 . 2]" 1
209 1 22 THR MG 1 51 SER QB . . 4.090 3.085 2.348 4.104 0.014 13 0 "[ . 1 . 2]" 1
210 1 23 PHE H 1 23 PHE QD . . 4.150 3.226 3.183 3.261 . 0 0 "[ . 1 . 2]" 1
211 1 23 PHE H 1 50 THR HA . . 4.780 3.703 3.555 3.841 . 0 0 "[ . 1 . 2]" 1
212 1 23 PHE H 1 50 THR HB . . 4.210 3.350 3.220 3.496 . 0 0 "[ . 1 . 2]" 1
213 1 23 PHE HA 1 75 TYR HA . . 3.790 2.681 2.511 2.910 . 0 0 "[ . 1 . 2]" 1
214 1 23 PHE HB2 1 24 PRO HD2 . . 4.360 2.454 2.252 2.594 . 0 0 "[ . 1 . 2]" 1
215 1 23 PHE HB2 1 24 PRO HD3 . . 4.360 3.502 3.213 3.753 . 0 0 "[ . 1 . 2]" 1
216 1 23 PHE HB3 1 24 PRO HD2 . . 4.360 3.501 3.212 3.588 . 0 0 "[ . 1 . 2]" 1
217 1 23 PHE HB3 1 24 PRO HD3 . . 4.360 3.999 3.753 4.367 0.007 2 0 "[ . 1 . 2]" 1
218 1 23 PHE HZ 1 32 LEU MD1 . . 4.890 3.113 2.595 3.369 . 0 0 "[ . 1 . 2]" 1
219 1 23 PHE HZ 1 52 ALA H . . 4.450 3.647 3.486 3.832 . 0 0 "[ . 1 . 2]" 1
220 1 23 PHE HZ 1 52 ALA MB . . 3.750 2.461 2.381 2.596 . 0 0 "[ . 1 . 2]" 1
221 1 23 PHE QB 1 24 PRO QD . . 3.270 2.350 2.188 2.469 . 0 0 "[ . 1 . 2]" 1
222 1 23 PHE QB 1 75 TYR QB . . 3.860 2.725 2.546 2.980 . 0 0 "[ . 1 . 2]" 1
223 1 23 PHE QD 1 27 TRP HB2 . . 3.940 2.504 2.304 2.660 . 0 0 "[ . 1 . 2]" 1
224 1 23 PHE QD 1 27 TRP HB3 . . 4.400 3.748 3.311 3.922 . 0 0 "[ . 1 . 2]" 1
225 1 23 PHE QD 1 32 LEU MD2 . . 3.820 2.736 2.587 2.920 . 0 0 "[ . 1 . 2]" 1
226 1 23 PHE QD 1 50 THR HA . . 4.030 2.802 2.603 3.043 . 0 0 "[ . 1 . 2]" 1
227 1 23 PHE QE 1 32 LEU MD1 . . 3.490 2.924 2.712 3.125 . 0 0 "[ . 1 . 2]" 1
228 1 23 PHE QE 1 32 LEU MD2 . . 3.460 2.591 2.415 3.015 . 0 0 "[ . 1 . 2]" 1
229 1 23 PHE QE 1 50 THR HA . . 4.070 2.626 2.448 2.782 . 0 0 "[ . 1 . 2]" 1
230 1 23 PHE QE 1 52 ALA H . . 4.090 3.011 2.618 3.291 . 0 0 "[ . 1 . 2]" 1
231 1 23 PHE QE 1 52 ALA MB . . 3.590 2.517 2.239 2.665 . 0 0 "[ . 1 . 2]" 1
232 1 24 PRO HA 1 25 LYS H . . 2.990 2.268 2.235 2.299 . 0 0 "[ . 1 . 2]" 1
233 1 24 PRO HA 1 25 LYS HA . . 5.120 4.385 4.339 4.426 . 0 0 "[ . 1 . 2]" 1
234 1 24 PRO HB2 1 25 LYS H . . 4.040 3.643 3.070 3.780 . 0 0 "[ . 1 . 2]" 1
235 1 24 PRO HB2 1 26 GLU H . . 4.650 2.895 2.507 3.052 . 0 0 "[ . 1 . 2]" 1
236 1 24 PRO HB2 1 27 TRP HD1 . . 4.310 2.760 2.505 3.975 . 0 0 "[ . 1 . 2]" 1
237 1 24 PRO HB3 1 25 LYS H . . 3.620 3.259 2.918 3.631 0.011 2 0 "[ . 1 . 2]" 1
238 1 24 PRO HB3 1 26 GLU H . . 4.130 3.592 3.235 4.193 0.063 5 0 "[ . 1 . 2]" 1
239 1 24 PRO QD 1 27 TRP HE1 . . 4.290 2.700 2.463 3.447 . 0 0 "[ . 1 . 2]" 1
240 1 24 PRO QG 1 27 TRP HE1 . . 4.020 3.211 2.845 3.642 . 0 0 "[ . 1 . 2]" 1
241 1 25 LYS H 1 25 LYS HB2 . . 3.690 3.600 3.567 3.621 . 0 0 "[ . 1 . 2]" 1
242 1 25 LYS H 1 25 LYS HB3 . . 3.690 2.462 2.373 2.528 . 0 0 "[ . 1 . 2]" 1
243 1 25 LYS H 1 25 LYS HG2 . . 4.140 2.281 2.098 2.485 . 0 0 "[ . 1 . 2]" 1
244 1 25 LYS H 1 25 LYS HG3 . . 4.140 3.503 3.327 3.772 . 0 0 "[ . 1 . 2]" 1
245 1 25 LYS H 1 25 LYS QB . . 3.200 2.423 2.341 2.482 . 0 0 "[ . 1 . 2]" 1
246 1 25 LYS H 1 25 LYS QD . . 4.520 3.850 3.592 4.279 . 0 0 "[ . 1 . 2]" 1
247 1 25 LYS H 1 25 LYS QG . . 3.530 2.253 2.077 2.453 . 0 0 "[ . 1 . 2]" 1
248 1 25 LYS H 1 50 THR MG . . 3.390 2.742 2.550 3.118 . 0 0 "[ . 1 . 2]" 1
249 1 25 LYS HA 1 50 THR HA . . 5.310 3.371 3.200 3.912 . 0 0 "[ . 1 . 2]" 1
250 1 25 LYS HG2 1 26 GLU H . . 4.340 3.102 2.644 3.543 . 0 0 "[ . 1 . 2]" 1
251 1 25 LYS HG3 1 26 GLU H . . 4.340 3.022 2.835 3.332 . 0 0 "[ . 1 . 2]" 1
252 1 25 LYS QB 1 26 GLU H . . 4.470 3.734 3.619 3.862 . 0 0 "[ . 1 . 2]" 1
253 1 25 LYS QB 1 49 ASP QB . . 4.610 3.576 2.673 4.540 . 0 0 "[ . 1 . 2]" 1
254 1 25 LYS QB 1 50 THR MG . . 3.060 2.369 2.223 2.762 . 0 0 "[ . 1 . 2]" 1
255 1 25 LYS QD 1 26 GLU H . . 4.910 4.745 4.523 4.927 0.017 14 0 "[ . 1 . 2]" 1
256 1 25 LYS QD 1 50 THR MG . . 4.470 3.967 3.595 4.450 . 0 0 "[ . 1 . 2]" 1
257 1 25 LYS QG 1 26 GLU H . . 3.770 2.719 2.461 2.986 . 0 0 "[ . 1 . 2]" 1
258 1 26 GLU H 1 26 GLU HB2 . . 3.650 2.434 2.188 2.649 . 0 0 "[ . 1 . 2]" 1
259 1 26 GLU H 1 26 GLU HB3 . . 3.650 3.499 2.600 3.652 0.002 14 0 "[ . 1 . 2]" 1
260 1 26 GLU H 1 26 GLU HG2 . . 4.600 3.273 2.041 4.472 . 0 0 "[ . 1 . 2]" 1
261 1 26 GLU H 1 26 GLU HG3 . . 4.600 2.990 2.244 4.178 . 0 0 "[ . 1 . 2]" 1
262 1 26 GLU H 1 26 GLU QB . . 3.120 2.387 2.080 2.584 . 0 0 "[ . 1 . 2]" 1
263 1 26 GLU H 1 26 GLU QG . . 3.750 2.500 2.030 3.833 0.083 5 0 "[ . 1 . 2]" 1
264 1 26 GLU H 1 27 TRP H . . 3.000 2.722 2.305 2.843 . 0 0 "[ . 1 . 2]" 1
265 1 26 GLU HA 1 26 GLU HG2 . . 4.110 2.822 2.469 3.523 . 0 0 "[ . 1 . 2]" 1
266 1 26 GLU HA 1 26 GLU HG3 . . 4.110 3.162 2.348 3.853 . 0 0 "[ . 1 . 2]" 1
267 1 26 GLU HA 1 26 GLU QG . . 3.420 2.572 2.259 3.197 . 0 0 "[ . 1 . 2]" 1
268 1 26 GLU HB2 1 27 TRP H . . 4.330 3.361 2.991 4.055 . 0 0 "[ . 1 . 2]" 1
269 1 26 GLU HB3 1 27 TRP H . . 4.330 4.013 3.028 4.258 . 0 0 "[ . 1 . 2]" 1
270 1 26 GLU QB 1 27 TRP H . . 3.790 3.143 2.918 3.509 . 0 0 "[ . 1 . 2]" 1
271 1 27 TRP H 1 27 TRP HB2 . . 3.550 2.269 2.179 2.287 . 0 0 "[ . 1 . 2]" 1
272 1 27 TRP H 1 27 TRP HB3 . . 3.900 3.537 3.453 3.553 . 0 0 "[ . 1 . 2]" 1
273 1 27 TRP H 1 27 TRP HD1 . . 3.960 2.543 2.381 3.224 . 0 0 "[ . 1 . 2]" 1
274 1 27 TRP HA 1 28 LYS H . . 3.500 2.214 2.151 2.303 . 0 0 "[ . 1 . 2]" 1
275 1 27 TRP HB2 1 28 LYS H . . 4.560 4.010 3.842 4.105 . 0 0 "[ . 1 . 2]" 1
276 1 27 TRP HB3 1 28 LYS H . . 4.200 2.745 2.523 2.863 . 0 0 "[ . 1 . 2]" 1
277 1 27 TRP HB3 1 31 ASP HB2 . . 4.750 3.190 2.918 3.521 . 0 0 "[ . 1 . 2]" 1
278 1 27 TRP HB3 1 31 ASP HB3 . . 4.750 4.303 4.087 4.624 . 0 0 "[ . 1 . 2]" 1
279 1 27 TRP HB3 1 31 ASP QB . . 3.880 3.108 2.858 3.418 . 0 0 "[ . 1 . 2]" 1
280 1 27 TRP HE3 1 28 LYS H . . 5.180 3.991 3.578 4.419 . 0 0 "[ . 1 . 2]" 1
281 1 27 TRP HE3 1 32 LEU H . . 5.020 3.879 3.659 4.718 . 0 0 "[ . 1 . 2]" 1
282 1 27 TRP HE3 1 32 LEU HG . . 4.030 2.560 2.403 3.005 . 0 0 "[ . 1 . 2]" 1
283 1 27 TRP HE3 1 32 LEU MD2 . . 3.680 2.775 2.687 2.999 . 0 0 "[ . 1 . 2]" 1
284 1 27 TRP HE3 1 35 LEU MD2 . . 4.510 4.181 4.064 4.319 . 0 0 "[ . 1 . 2]" 1
285 1 27 TRP HH2 1 35 LEU MD1 . . 3.980 2.893 2.575 3.268 . 0 0 "[ . 1 . 2]" 1
286 1 27 TRP HH2 1 35 LEU MD2 . . 3.730 2.445 2.365 2.540 . 0 0 "[ . 1 . 2]" 1
287 1 27 TRP HH2 1 75 TYR QB . . 4.660 3.330 2.977 3.719 . 0 0 "[ . 1 . 2]" 1
288 1 27 TRP HH2 1 75 TYR QD . . 4.080 3.106 2.771 3.579 . 0 0 "[ . 1 . 2]" 1
289 1 27 TRP HZ2 1 75 TYR QD . . 4.180 2.576 2.307 2.860 . 0 0 "[ . 1 . 2]" 1
290 1 27 TRP HZ3 1 32 LEU MD2 . . 3.490 2.644 2.547 2.793 . 0 0 "[ . 1 . 2]" 1
291 1 27 TRP HZ3 1 35 LEU MD2 . . 3.680 2.386 2.205 2.544 . 0 0 "[ . 1 . 2]" 1
292 1 28 LYS H 1 28 LYS QB . . 3.590 2.624 2.449 2.743 . 0 0 "[ . 1 . 2]" 1
293 1 28 LYS H 1 28 LYS QG . . 4.070 3.182 2.680 4.128 0.058 16 0 "[ . 1 . 2]" 1
294 1 28 LYS H 1 31 ASP H . . 4.340 3.131 2.985 3.294 . 0 0 "[ . 1 . 2]" 1
295 1 28 LYS H 1 31 ASP HB2 . . 4.500 2.381 2.111 2.551 . 0 0 "[ . 1 . 2]" 1
296 1 28 LYS H 1 31 ASP HB3 . . 4.500 3.854 3.627 3.974 . 0 0 "[ . 1 . 2]" 1
297 1 28 LYS H 1 31 ASP QB . . 3.770 2.360 2.098 2.522 . 0 0 "[ . 1 . 2]" 1
298 1 28 LYS H 1 32 LEU H . . 4.690 4.227 3.928 4.499 . 0 0 "[ . 1 . 2]" 1
299 1 28 LYS HA 1 28 LYS HD2 . . 4.330 3.854 2.368 4.495 0.165 7 0 "[ . 1 . 2]" 1
300 1 28 LYS HA 1 28 LYS HD3 . . 4.330 3.849 2.300 4.493 0.163 18 0 "[ . 1 . 2]" 1
301 1 28 LYS HA 1 28 LYS QG . . 3.930 2.537 2.187 3.122 . 0 0 "[ . 1 . 2]" 1
302 1 28 LYS HA 1 29 THR H . . 3.400 2.406 2.331 2.468 . 0 0 "[ . 1 . 2]" 1
303 1 28 LYS HA 1 46 TRP HH2 . . 4.930 2.907 2.510 3.702 . 0 0 "[ . 1 . 2]" 1
304 1 28 LYS HB2 1 29 THR H . . 3.900 3.618 3.441 3.871 . 0 0 "[ . 1 . 2]" 1
305 1 28 LYS HB2 1 30 SER H . . 4.180 3.028 2.748 4.216 0.036 16 0 "[ . 1 . 2]" 1
306 1 28 LYS HB3 1 29 THR H . . 3.900 2.486 2.275 3.469 . 0 0 "[ . 1 . 2]" 1
307 1 28 LYS HB3 1 30 SER H . . 4.180 2.775 2.410 3.134 . 0 0 "[ . 1 . 2]" 1
308 1 28 LYS QB 1 29 THR H . . 3.150 2.439 2.246 3.218 0.068 16 0 "[ . 1 . 2]" 1
309 1 28 LYS QB 1 30 SER H . . 3.650 2.543 2.288 2.797 . 0 0 "[ . 1 . 2]" 1
310 1 28 LYS QB 1 31 ASP H . . 4.410 2.779 2.334 3.141 . 0 0 "[ . 1 . 2]" 1
311 1 28 LYS QG 1 29 THR H . . 4.470 3.908 1.918 4.466 . 0 0 "[ . 1 . 2]" 1
312 1 29 THR H 1 29 THR HB . . 3.720 2.818 2.738 2.913 . 0 0 "[ . 1 . 2]" 1
313 1 29 THR H 1 29 THR MG . . 3.950 3.691 3.642 3.734 . 0 0 "[ . 1 . 2]" 1
314 1 29 THR H 1 32 LEU HB2 . . 4.820 4.878 4.843 4.905 0.085 13 0 "[ . 1 . 2]" 1
315 1 29 THR H 1 46 TRP HZ2 . . 4.000 2.558 2.200 3.475 . 0 0 "[ . 1 . 2]" 1
316 1 29 THR HA 1 29 THR MG . . 3.030 2.295 2.263 2.344 . 0 0 "[ . 1 . 2]" 1
317 1 29 THR HA 1 44 ILE MD . . 4.800 2.987 2.743 3.265 . 0 0 "[ . 1 . 2]" 1
318 1 29 THR HA 1 46 TRP HZ2 . . 4.810 3.071 2.808 3.307 . 0 0 "[ . 1 . 2]" 1
319 1 29 THR HB 1 32 LEU HB2 . . 5.100 5.012 4.910 5.109 0.009 18 0 "[ . 1 . 2]" 1
320 1 29 THR HB 1 32 LEU MD1 . . 4.900 4.932 4.915 4.951 0.051 9 0 "[ . 1 . 2]" 1
321 1 29 THR HB 1 44 ILE MD . . 4.630 4.403 4.235 4.631 0.001 13 0 "[ . 1 . 2]" 1
322 1 29 THR HB 1 46 TRP HZ2 . . 4.190 4.197 4.157 4.220 0.030 13 0 "[ . 1 . 2]" 1
323 1 29 THR MG 1 30 SER H . . 4.310 3.902 3.835 3.991 . 0 0 "[ . 1 . 2]" 1
324 1 29 THR MG 1 30 SER HA . . 4.150 4.166 4.155 4.180 0.030 14 0 "[ . 1 . 2]" 1
325 1 29 THR MG 1 32 LEU MD1 . . 4.350 3.397 3.221 3.548 . 0 0 "[ . 1 . 2]" 1
326 1 29 THR MG 1 33 TYR H . . 4.460 3.905 3.819 4.067 . 0 0 "[ . 1 . 2]" 1
327 1 29 THR MG 1 33 TYR QD . . 3.400 2.595 2.273 2.994 . 0 0 "[ . 1 . 2]" 1
328 1 29 THR MG 1 33 TYR QE . . 3.460 2.502 2.318 3.459 . 0 0 "[ . 1 . 2]" 1
329 1 29 THR MG 1 44 ILE MD . . 2.990 2.131 2.037 2.233 . 0 0 "[ . 1 . 2]" 1
330 1 29 THR MG 1 44 ILE MG . . 3.790 2.680 2.339 3.127 . 0 0 "[ . 1 . 2]" 1
331 1 29 THR MG 1 46 TRP HE1 . . 4.020 3.423 2.944 3.915 . 0 0 "[ . 1 . 2]" 1
332 1 29 THR MG 1 46 TRP HZ2 . . 4.460 3.517 2.530 3.951 . 0 0 "[ . 1 . 2]" 1
333 1 30 SER H 1 30 SER HB2 . . 3.810 2.569 2.398 3.539 . 0 0 "[ . 1 . 2]" 1
334 1 30 SER H 1 30 SER HB3 . . 3.810 3.489 2.662 3.594 . 0 0 "[ . 1 . 2]" 1
335 1 30 SER H 1 30 SER QB . . 3.140 2.439 2.364 2.626 . 0 0 "[ . 1 . 2]" 1
336 1 30 SER H 1 31 ASP H . . 3.840 2.815 2.638 2.884 . 0 0 "[ . 1 . 2]" 1
337 1 30 SER H 1 32 LEU H . . 4.990 3.961 3.614 4.037 . 0 0 "[ . 1 . 2]" 1
338 1 30 SER H 1 33 TYR QD . . 5.500 4.569 4.204 5.368 . 0 0 "[ . 1 . 2]" 1
339 1 30 SER HA 1 33 TYR H . . 4.370 3.332 3.122 3.492 . 0 0 "[ . 1 . 2]" 1
340 1 30 SER HA 1 33 TYR HB2 . . 4.540 2.602 2.494 2.852 . 0 0 "[ . 1 . 2]" 1
341 1 30 SER HA 1 33 TYR HB3 . . 4.540 4.179 3.691 4.362 . 0 0 "[ . 1 . 2]" 1
342 1 30 SER HA 1 33 TYR QB . . 3.700 2.577 2.458 2.816 . 0 0 "[ . 1 . 2]" 1
343 1 30 SER HA 1 33 TYR QD . . 4.030 3.017 2.438 4.018 . 0 0 "[ . 1 . 2]" 1
344 1 30 SER HA 1 34 GLN H . . 4.630 4.038 3.810 4.171 . 0 0 "[ . 1 . 2]" 1
345 1 30 SER HB2 1 32 LEU H . . 5.230 4.824 4.755 5.056 . 0 0 "[ . 1 . 2]" 1
346 1 30 SER HB3 1 32 LEU H . . 5.230 5.313 5.297 5.323 0.093 15 0 "[ . 1 . 2]" 1
347 1 30 SER QB 1 32 LEU H . . 4.490 4.479 4.437 4.611 0.121 14 0 "[ . 1 . 2]" 1
348 1 31 ASP H 1 31 ASP HB2 . . 3.930 2.548 2.506 2.602 . 0 0 "[ . 1 . 2]" 1
349 1 31 ASP H 1 31 ASP HB3 . . 3.930 3.631 3.622 3.647 . 0 0 "[ . 1 . 2]" 1
350 1 31 ASP H 1 31 ASP QB . . 3.310 2.500 2.463 2.549 . 0 0 "[ . 1 . 2]" 1
351 1 31 ASP H 1 32 LEU H . . 3.450 2.502 2.435 2.561 . 0 0 "[ . 1 . 2]" 1
352 1 31 ASP H 1 32 LEU HB2 . . 4.980 4.569 4.498 4.730 . 0 0 "[ . 1 . 2]" 1
353 1 31 ASP H 1 33 TYR H . . 4.510 4.307 4.198 4.465 . 0 0 "[ . 1 . 2]" 1
354 1 31 ASP HA 1 34 GLN H . . 3.590 3.375 3.271 3.552 . 0 0 "[ . 1 . 2]" 1
355 1 31 ASP HB2 1 32 LEU H . . 4.280 2.841 2.748 3.005 . 0 0 "[ . 1 . 2]" 1
356 1 31 ASP HB3 1 32 LEU H . . 4.280 3.878 3.800 3.980 . 0 0 "[ . 1 . 2]" 1
357 1 31 ASP QB 1 32 LEU H . . 3.700 2.774 2.688 2.921 . 0 0 "[ . 1 . 2]" 1
358 1 32 LEU H 1 32 LEU HB2 . . 3.430 2.339 2.308 2.419 . 0 0 "[ . 1 . 2]" 1
359 1 32 LEU H 1 32 LEU HB3 . . 3.800 3.602 3.587 3.671 . 0 0 "[ . 1 . 2]" 1
360 1 32 LEU H 1 32 LEU HG . . 3.620 2.672 2.605 2.851 . 0 0 "[ . 1 . 2]" 1
361 1 32 LEU H 1 32 LEU MD1 . . 4.330 3.624 3.559 3.735 . 0 0 "[ . 1 . 2]" 1
362 1 32 LEU H 1 32 LEU MD2 . . 4.160 3.833 3.759 3.959 . 0 0 "[ . 1 . 2]" 1
363 1 32 LEU H 1 33 TYR H . . 3.340 2.688 2.598 2.735 . 0 0 "[ . 1 . 2]" 1
364 1 32 LEU H 1 34 GLN H . . 4.510 3.941 3.787 4.061 . 0 0 "[ . 1 . 2]" 1
365 1 32 LEU HA 1 32 LEU HG . . 3.920 2.903 2.854 2.958 . 0 0 "[ . 1 . 2]" 1
366 1 32 LEU HA 1 32 LEU MD2 . . 3.170 2.111 2.083 2.124 . 0 0 "[ . 1 . 2]" 1
367 1 32 LEU HA 1 36 PHE QD . . 4.460 3.382 3.129 3.742 . 0 0 "[ . 1 . 2]" 1
368 1 32 LEU HB2 1 32 LEU MD1 . . 3.320 2.274 2.259 2.288 . 0 0 "[ . 1 . 2]" 1
369 1 32 LEU HB2 1 33 TYR H . . 3.780 2.717 2.666 2.780 . 0 0 "[ . 1 . 2]" 1
370 1 32 LEU HB2 1 44 ILE MD . . 3.540 2.388 2.268 2.634 . 0 0 "[ . 1 . 2]" 1
371 1 32 LEU HB3 1 32 LEU MD1 . . 3.370 2.448 2.425 2.482 . 0 0 "[ . 1 . 2]" 1
372 1 32 LEU HB3 1 32 LEU MD2 . . 3.090 2.366 2.350 2.385 . 0 0 "[ . 1 . 2]" 1
373 1 32 LEU HB3 1 33 TYR H . . 4.130 3.489 3.409 3.600 . 0 0 "[ . 1 . 2]" 1
374 1 32 LEU HB3 1 44 ILE MD . . 3.970 2.330 2.198 2.433 . 0 0 "[ . 1 . 2]" 1
375 1 32 LEU MD1 1 44 ILE MG . . 3.240 2.261 2.112 2.414 . 0 0 "[ . 1 . 2]" 1
376 1 32 LEU MD1 1 46 TRP HH2 . . 4.230 2.956 2.360 3.478 . 0 0 "[ . 1 . 2]" 1
377 1 32 LEU MD1 1 46 TRP HZ2 . . 3.990 3.141 2.721 3.430 . 0 0 "[ . 1 . 2]" 1
378 1 32 LEU MD1 1 52 ALA MB . . 3.360 2.701 2.336 2.909 . 0 0 "[ . 1 . 2]" 1
379 1 32 LEU MD2 1 36 PHE QD . . 3.880 3.433 3.138 3.781 . 0 0 "[ . 1 . 2]" 1
380 1 32 LEU MD2 1 36 PHE QE . . 3.740 2.584 2.325 2.789 . 0 0 "[ . 1 . 2]" 1
381 1 32 LEU MD2 1 44 ILE MG . . 4.130 3.787 3.550 3.961 . 0 0 "[ . 1 . 2]" 1
382 1 32 LEU MD2 1 52 ALA MB . . 5.500 3.460 3.083 3.696 . 0 0 "[ . 1 . 2]" 1
383 1 33 TYR H 1 33 TYR HB2 . . 3.650 2.307 2.134 2.408 . 0 0 "[ . 1 . 2]" 1
384 1 33 TYR H 1 33 TYR HB3 . . 3.650 3.562 3.386 3.608 . 0 0 "[ . 1 . 2]" 1
385 1 33 TYR H 1 33 TYR QB . . 3.090 2.280 2.113 2.374 . 0 0 "[ . 1 . 2]" 1
386 1 33 TYR H 1 33 TYR QD . . 4.440 3.045 2.608 3.251 . 0 0 "[ . 1 . 2]" 1
387 1 33 TYR H 1 34 GLN H . . 3.500 2.862 2.783 2.931 . 0 0 "[ . 1 . 2]" 1
388 1 33 TYR H 1 44 ILE MD . . 4.040 3.146 2.856 3.500 . 0 0 "[ . 1 . 2]" 1
389 1 33 TYR HA 1 33 TYR QD . . 3.470 2.567 2.267 3.013 . 0 0 "[ . 1 . 2]" 1
390 1 33 TYR HA 1 36 PHE H . . 4.250 3.487 3.270 3.681 . 0 0 "[ . 1 . 2]" 1
391 1 33 TYR HA 1 42 ILE MD . . 3.530 2.325 2.112 2.549 . 0 0 "[ . 1 . 2]" 1
392 1 33 TYR HA 1 42 ILE QG . . 4.870 3.828 3.302 4.382 . 0 0 "[ . 1 . 2]" 1
393 1 33 TYR HA 1 44 ILE MD . . 4.720 3.292 2.725 3.736 . 0 0 "[ . 1 . 2]" 1
394 1 33 TYR HB2 1 34 GLN H . . 3.960 2.943 2.794 3.250 . 0 0 "[ . 1 . 2]" 1
395 1 33 TYR HB3 1 34 GLN H . . 3.960 3.447 3.103 3.642 . 0 0 "[ . 1 . 2]" 1
396 1 33 TYR QB 1 34 GLN H . . 3.400 2.777 2.660 2.990 . 0 0 "[ . 1 . 2]" 1
397 1 33 TYR QD 1 42 ILE MD . . 3.700 2.685 2.318 3.295 . 0 0 "[ . 1 . 2]" 1
398 1 33 TYR QD 1 42 ILE QG . . 3.940 2.964 2.343 3.589 . 0 0 "[ . 1 . 2]" 1
399 1 33 TYR QD 1 44 ILE MD . . 3.640 2.980 2.382 3.477 . 0 0 "[ . 1 . 2]" 1
400 1 33 TYR QE 1 42 ILE MD . . 3.970 3.259 2.897 3.588 . 0 0 "[ . 1 . 2]" 1
401 1 33 TYR QE 1 42 ILE QG . . 3.940 2.533 2.309 2.858 . 0 0 "[ . 1 . 2]" 1
402 1 33 TYR QE 1 44 ILE MD . . 3.820 2.906 2.353 3.302 . 0 0 "[ . 1 . 2]" 1
403 1 34 GLN H 1 34 GLN HB2 . . 3.290 2.373 2.073 2.535 . 0 0 "[ . 1 . 2]" 1
404 1 34 GLN H 1 34 GLN HB3 . . 3.290 2.723 2.451 3.434 0.144 6 0 "[ . 1 . 2]" 1
405 1 34 GLN H 1 34 GLN QG . . 4.170 3.755 2.431 4.056 . 0 0 "[ . 1 . 2]" 1
406 1 34 GLN H 1 35 LEU H . . 3.570 2.774 2.678 2.824 . 0 0 "[ . 1 . 2]" 1
407 1 34 GLN QB 1 35 LEU H . . 3.760 2.771 2.657 2.928 . 0 0 "[ . 1 . 2]" 1
408 1 35 LEU H 1 35 LEU HB2 . . 3.440 2.552 2.504 2.605 . 0 0 "[ . 1 . 2]" 1
409 1 35 LEU H 1 35 LEU HB3 . . 3.440 2.366 2.301 2.434 . 0 0 "[ . 1 . 2]" 1
410 1 35 LEU H 1 35 LEU MD1 . . 4.310 4.213 4.165 4.244 . 0 0 "[ . 1 . 2]" 1
411 1 35 LEU H 1 35 LEU MD2 . . 4.310 4.195 4.169 4.215 . 0 0 "[ . 1 . 2]" 1
412 1 35 LEU H 1 36 PHE H . . 2.650 2.674 2.653 2.703 0.053 13 0 "[ . 1 . 2]" 1
413 1 35 LEU HA 1 35 LEU MD1 . . 2.990 2.208 2.154 2.249 . 0 0 "[ . 1 . 2]" 1
414 1 35 LEU HA 1 35 LEU MD2 . . 4.170 3.891 3.853 3.919 . 0 0 "[ . 1 . 2]" 1
415 1 35 LEU HB2 1 35 LEU MD2 . . 3.530 2.384 2.348 2.406 . 0 0 "[ . 1 . 2]" 1
416 1 35 LEU HB2 1 36 PHE H . . 4.150 4.069 3.933 4.149 . 0 0 "[ . 1 . 2]" 1
417 1 35 LEU HB3 1 35 LEU MD2 . . 3.530 2.335 2.316 2.345 . 0 0 "[ . 1 . 2]" 1
418 1 35 LEU HB3 1 36 PHE H . . 4.150 2.845 2.584 2.998 . 0 0 "[ . 1 . 2]" 1
419 1 35 LEU HG 1 36 PHE QE . . 4.670 3.361 3.185 3.671 . 0 0 "[ . 1 . 2]" 1
420 1 35 LEU QB 1 35 LEU MD1 . . 3.110 2.398 2.368 2.411 . 0 0 "[ . 1 . 2]" 1
421 1 35 LEU QB 1 35 LEU MD2 . . 3.050 2.101 2.085 2.113 . 0 0 "[ . 1 . 2]" 1
422 1 35 LEU QB 1 36 PHE H . . 3.520 2.792 2.551 2.932 . 0 0 "[ . 1 . 2]" 1
423 1 35 LEU QB 1 36 PHE QD . . 4.160 2.957 2.435 3.354 . 0 0 "[ . 1 . 2]" 1
424 1 35 LEU MD1 1 36 PHE QE . . 5.500 4.293 4.102 4.574 . 0 0 "[ . 1 . 2]" 1
425 1 35 LEU MD1 1 75 TYR QD . . 5.030 3.499 3.210 3.746 . 0 0 "[ . 1 . 2]" 1
426 1 35 LEU MD1 1 75 TYR QE . . 3.870 2.643 2.487 2.870 . 0 0 "[ . 1 . 2]" 1
427 1 35 LEU MD1 1 77 ILE MD . . 4.170 2.695 2.242 3.239 . 0 0 "[ . 1 . 2]" 1
428 1 35 LEU MD2 1 36 PHE QD . . 4.720 3.484 3.144 3.833 . 0 0 "[ . 1 . 2]" 1
429 1 35 LEU MD2 1 36 PHE QE . . 3.510 2.433 2.270 2.816 . 0 0 "[ . 1 . 2]" 1
430 1 35 LEU MD2 1 75 TYR QD . . 4.360 2.901 2.768 3.065 . 0 0 "[ . 1 . 2]" 1
431 1 35 LEU MD2 1 75 TYR QE . . 4.350 3.242 2.890 3.488 . 0 0 "[ . 1 . 2]" 1
432 1 35 LEU MD2 1 77 ILE MD . . 3.580 2.334 2.145 2.511 . 0 0 "[ . 1 . 2]" 1
433 1 36 PHE H 1 36 PHE HB2 . . 3.490 2.450 2.351 2.553 . 0 0 "[ . 1 . 2]" 1
434 1 36 PHE H 1 36 PHE HB3 . . 3.800 3.675 3.614 3.734 . 0 0 "[ . 1 . 2]" 1
435 1 36 PHE H 1 37 SER H . . 3.390 2.514 2.305 2.732 . 0 0 "[ . 1 . 2]" 1
436 1 36 PHE HA 1 39 PHE QD . . 4.020 2.809 2.411 3.749 . 0 0 "[ . 1 . 2]" 1
437 1 36 PHE HB2 1 42 ILE MD . . 3.300 2.148 2.091 2.257 . 0 0 "[ . 1 . 2]" 1
438 1 36 PHE HB2 1 42 ILE MG . . 4.090 3.015 2.618 3.588 . 0 0 "[ . 1 . 2]" 1
439 1 36 PHE HB3 1 39 PHE QD . . 3.850 2.693 2.388 3.004 . 0 0 "[ . 1 . 2]" 1
440 1 36 PHE HB3 1 42 ILE MD . . 3.620 2.768 2.386 3.136 . 0 0 "[ . 1 . 2]" 1
441 1 36 PHE HB3 1 42 ILE MG . . 3.500 2.251 2.138 2.425 . 0 0 "[ . 1 . 2]" 1
442 1 36 PHE HB3 1 54 VAL MG1 . . 4.320 3.400 2.784 4.140 . 0 0 "[ . 1 . 2]" 1
443 1 36 PHE HB3 1 56 LEU MD2 . . 4.140 2.847 2.458 3.749 . 0 0 "[ . 1 . 2]" 1
444 1 36 PHE HZ 1 54 VAL MG2 . . 4.500 3.746 3.455 3.976 . 0 0 "[ . 1 . 2]" 1
445 1 36 PHE HZ 1 77 ILE MD . . 4.320 2.463 2.240 2.679 . 0 0 "[ . 1 . 2]" 1
446 1 36 PHE HZ 1 77 ILE MG . . 4.120 3.089 2.538 3.749 . 0 0 "[ . 1 . 2]" 1
447 1 36 PHE QD 1 42 ILE MD . . 3.540 3.107 2.253 3.487 . 0 0 "[ . 1 . 2]" 1
448 1 36 PHE QD 1 42 ILE MG . . 4.290 3.796 3.411 4.080 . 0 0 "[ . 1 . 2]" 1
449 1 36 PHE QD 1 54 VAL MG1 . . 4.030 2.909 2.568 3.056 . 0 0 "[ . 1 . 2]" 1
450 1 36 PHE QD 1 56 LEU MD2 . . 4.210 2.701 2.311 3.591 . 0 0 "[ . 1 . 2]" 1
451 1 36 PHE QE 1 54 VAL MG1 . . 4.210 3.370 3.025 3.670 . 0 0 "[ . 1 . 2]" 1
452 1 36 PHE QE 1 54 VAL MG2 . . 3.510 2.564 2.291 2.742 . 0 0 "[ . 1 . 2]" 1
453 1 36 PHE QE 1 65 ALA MB . . 3.600 2.391 2.205 2.721 . 0 0 "[ . 1 . 2]" 1
454 1 36 PHE QE 1 77 ILE MD . . 4.460 2.382 2.195 2.806 . 0 0 "[ . 1 . 2]" 1
455 1 36 PHE QE 1 77 ILE MG . . 4.500 3.152 2.638 3.459 . 0 0 "[ . 1 . 2]" 1
456 1 37 SER H 1 37 SER HB2 . . 3.910 3.060 2.331 3.616 . 0 0 "[ . 1 . 2]" 1
457 1 37 SER H 1 37 SER HB3 . . 3.910 2.625 2.506 3.605 . 0 0 "[ . 1 . 2]" 1
458 1 37 SER H 1 38 ALA H . . 3.730 2.859 2.754 2.915 . 0 0 "[ . 1 . 2]" 1
459 1 37 SER HA 1 39 PHE H . . 4.190 3.603 3.408 3.757 . 0 0 "[ . 1 . 2]" 1
460 1 37 SER HA 1 40 GLY H . . 4.690 3.531 3.024 3.890 . 0 0 "[ . 1 . 2]" 1
461 1 38 ALA H 1 38 ALA MB . . 3.090 2.175 2.167 2.184 . 0 0 "[ . 1 . 2]" 1
462 1 38 ALA H 1 39 PHE H . . 3.470 2.863 2.771 2.901 . 0 0 "[ . 1 . 2]" 1
463 1 38 ALA MB 1 39 PHE H . . 3.890 3.058 2.902 3.180 . 0 0 "[ . 1 . 2]" 1
464 1 38 ALA MB 1 39 PHE QD . . 4.450 3.669 3.305 3.962 . 0 0 "[ . 1 . 2]" 1
465 1 38 ALA MB 1 39 PHE QE . . 4.200 3.694 3.194 4.207 0.007 8 0 "[ . 1 . 2]" 1
466 1 39 PHE H 1 39 PHE HB2 . . 3.820 2.496 2.376 2.672 . 0 0 "[ . 1 . 2]" 1
467 1 39 PHE H 1 39 PHE HB3 . . 3.820 3.663 3.584 3.766 . 0 0 "[ . 1 . 2]" 1
468 1 39 PHE H 1 39 PHE QB . . 3.200 2.456 2.344 2.619 . 0 0 "[ . 1 . 2]" 1
469 1 39 PHE H 1 39 PHE QD . . 3.850 3.182 2.962 3.495 . 0 0 "[ . 1 . 2]" 1
470 1 39 PHE H 1 40 GLY H . . 3.230 2.426 2.069 2.682 . 0 0 "[ . 1 . 2]" 1
471 1 39 PHE HA 1 39 PHE QD . . 3.950 2.346 2.159 2.616 . 0 0 "[ . 1 . 2]" 1
472 1 39 PHE HB2 1 40 GLY H . . 4.540 3.610 2.622 3.884 . 0 0 "[ . 1 . 2]" 1
473 1 39 PHE HB2 1 42 ILE MG . . 4.360 2.852 2.363 3.399 . 0 0 "[ . 1 . 2]" 1
474 1 39 PHE HB2 1 56 LEU MD2 . . 3.810 2.698 2.258 3.673 . 0 0 "[ . 1 . 2]" 1
475 1 39 PHE HB3 1 40 GLY H . . 4.540 4.343 3.826 4.491 . 0 0 "[ . 1 . 2]" 1
476 1 39 PHE HB3 1 42 ILE MG . . 4.360 3.744 3.202 4.378 0.018 18 0 "[ . 1 . 2]" 1
477 1 39 PHE HB3 1 56 LEU MD2 . . 3.810 3.057 2.663 3.821 0.011 6 0 "[ . 1 . 2]" 1
478 1 39 PHE HZ 1 64 ILE HB . . 4.470 3.159 2.412 3.844 . 0 0 "[ . 1 . 2]" 1
479 1 39 PHE HZ 1 64 ILE MG . . 3.460 2.546 2.317 2.957 . 0 0 "[ . 1 . 2]" 1
480 1 39 PHE HZ 1 65 ALA H . . 4.580 3.198 2.698 3.859 . 0 0 "[ . 1 . 2]" 1
481 1 39 PHE HZ 1 65 ALA HA . . 4.040 2.994 2.691 3.554 . 0 0 "[ . 1 . 2]" 1
482 1 39 PHE HZ 1 65 ALA MB . . 3.830 2.729 2.436 3.057 . 0 0 "[ . 1 . 2]" 1
483 1 39 PHE QB 1 40 GLY H . . 3.990 3.439 2.580 3.664 . 0 0 "[ . 1 . 2]" 1
484 1 39 PHE QB 1 42 ILE MG . . 3.650 2.768 2.305 3.288 . 0 0 "[ . 1 . 2]" 1
485 1 39 PHE QD 1 56 LEU HG . . 5.500 5.142 4.887 5.502 0.002 19 0 "[ . 1 . 2]" 1
486 1 39 PHE QD 1 56 LEU MD2 . . 3.830 2.550 2.282 3.046 . 0 0 "[ . 1 . 2]" 1
487 1 39 PHE QD 1 61 GLN QB . . 4.500 2.817 2.625 3.491 . 0 0 "[ . 1 . 2]" 1
488 1 39 PHE QD 1 61 GLN QG . . 4.100 2.633 2.313 3.254 . 0 0 "[ . 1 . 2]" 1
489 1 39 PHE QD 1 64 ILE HB . . 5.290 4.527 4.002 5.023 . 0 0 "[ . 1 . 2]" 1
490 1 39 PHE QD 1 64 ILE MG . . 4.310 4.282 3.980 4.323 0.013 3 0 "[ . 1 . 2]" 1
491 1 39 PHE QD 1 65 ALA MB . . 5.500 4.122 3.826 4.391 . 0 0 "[ . 1 . 2]" 1
492 1 39 PHE QE 1 61 GLN QG . . 4.550 3.656 2.984 4.541 . 0 0 "[ . 1 . 2]" 1
493 1 39 PHE QE 1 64 ILE HB . . 5.170 2.545 2.321 2.814 . 0 0 "[ . 1 . 2]" 1
494 1 39 PHE QE 1 64 ILE MD . . 4.240 2.747 2.406 3.188 . 0 0 "[ . 1 . 2]" 1
495 1 39 PHE QE 1 64 ILE MG . . 3.700 2.352 2.225 2.416 . 0 0 "[ . 1 . 2]" 1
496 1 39 PHE QE 1 65 ALA HA . . 4.700 3.749 3.563 4.089 . 0 0 "[ . 1 . 2]" 1
497 1 39 PHE QE 1 65 ALA MB . . 3.760 2.564 2.191 2.879 . 0 0 "[ . 1 . 2]" 1
498 1 40 GLY QA 1 41 ASN H . . 3.070 2.490 2.127 2.951 . 0 0 "[ . 1 . 2]" 1
499 1 41 ASN H 1 41 ASN HB2 . . 3.970 3.125 2.421 3.641 . 0 0 "[ . 1 . 2]" 1
500 1 41 ASN H 1 41 ASN HB3 . . 3.970 2.851 2.308 3.862 . 0 0 "[ . 1 . 2]" 1
501 1 41 ASN HA 1 42 ILE H . . 2.980 2.265 2.147 3.009 0.029 6 0 "[ . 1 . 2]" 1
502 1 41 ASN HB2 1 42 ILE H . . 4.390 3.885 2.705 4.497 0.107 12 0 "[ . 1 . 2]" 1
503 1 41 ASN HB3 1 42 ILE H . . 4.390 3.914 2.759 4.403 0.013 12 0 "[ . 1 . 2]" 1
504 1 42 ILE H 1 42 ILE MD . . 4.250 4.138 3.873 4.254 0.004 11 0 "[ . 1 . 2]" 1
505 1 42 ILE H 1 42 ILE QG . . 3.140 2.470 2.213 2.586 . 0 0 "[ . 1 . 2]" 1
506 1 42 ILE H 1 42 ILE MG . . 3.590 3.051 2.203 3.371 . 0 0 "[ . 1 . 2]" 1
507 1 42 ILE HA 1 42 ILE MD . . 4.230 4.191 3.878 4.237 0.007 18 0 "[ . 1 . 2]" 1
508 1 42 ILE HA 1 42 ILE MG . . 3.580 2.364 2.301 2.432 . 0 0 "[ . 1 . 2]" 1
509 1 42 ILE HA 1 43 GLN H . . 3.440 2.479 2.403 2.554 . 0 0 "[ . 1 . 2]" 1
510 1 42 ILE HB 1 42 ILE MD . . 3.200 2.365 2.146 2.440 . 0 0 "[ . 1 . 2]" 1
511 1 42 ILE HB 1 43 GLN H . . 3.510 2.210 2.065 2.362 . 0 0 "[ . 1 . 2]" 1
512 1 42 ILE HB 1 54 VAL MG1 . . 3.290 2.624 2.348 3.040 . 0 0 "[ . 1 . 2]" 1
513 1 42 ILE HB 1 55 SER H . . 4.770 4.267 3.615 4.721 . 0 0 "[ . 1 . 2]" 1
514 1 42 ILE MD 1 43 GLN H . . 4.520 3.847 3.110 4.135 . 0 0 "[ . 1 . 2]" 1
515 1 42 ILE MD 1 54 VAL MG1 . . 2.950 2.402 2.059 2.705 . 0 0 "[ . 1 . 2]" 1
516 1 42 ILE QG 1 43 GLN H . . 4.570 3.337 3.157 3.901 . 0 0 "[ . 1 . 2]" 1
517 1 42 ILE MD 1 42 ILE MG . . 2.750 2.171 2.106 2.775 0.025 12 0 "[ . 1 . 2]" 1
518 1 42 ILE QG 1 42 ILE MG . . 3.050 2.336 2.123 2.415 . 0 0 "[ . 1 . 2]" 1
519 1 42 ILE MG 1 43 GLN H . . 3.850 3.663 3.559 3.780 . 0 0 "[ . 1 . 2]" 1
520 1 42 ILE MG 1 54 VAL MG1 . . 3.420 3.041 2.587 3.334 . 0 0 "[ . 1 . 2]" 1
521 1 42 ILE MG 1 56 LEU HA . . 3.560 2.640 2.170 3.184 . 0 0 "[ . 1 . 2]" 1
522 1 42 ILE MG 1 56 LEU HG . . 4.750 4.278 4.176 4.355 . 0 0 "[ . 1 . 2]" 1
523 1 42 ILE MG 1 56 LEU MD2 . . 2.800 2.048 1.979 2.201 . 0 0 "[ . 1 . 2]" 1
524 1 42 ILE MG 1 57 SER H . . 4.980 3.709 3.082 4.318 . 0 0 "[ . 1 . 2]" 1
525 1 43 GLN H 1 43 GLN QB . . 3.580 2.710 2.547 2.786 . 0 0 "[ . 1 . 2]" 1
526 1 43 GLN H 1 43 GLN QG . . 4.870 4.090 3.370 4.386 . 0 0 "[ . 1 . 2]" 1
527 1 43 GLN H 1 54 VAL MG1 . . 4.810 3.272 3.058 3.760 . 0 0 "[ . 1 . 2]" 1
528 1 43 GLN H 1 55 SER H . . 3.910 3.045 2.876 3.292 . 0 0 "[ . 1 . 2]" 1
529 1 43 GLN H 1 55 SER HB2 . . 4.230 3.079 2.562 4.240 0.010 4 0 "[ . 1 . 2]" 1
530 1 43 GLN H 1 55 SER HB3 . . 4.230 3.851 2.627 4.251 0.021 7 0 "[ . 1 . 2]" 1
531 1 43 GLN H 1 55 SER QB . . 3.700 2.747 2.537 3.046 . 0 0 "[ . 1 . 2]" 1
532 1 43 GLN HB2 1 44 ILE H . . 4.820 4.249 3.947 4.612 . 0 0 "[ . 1 . 2]" 1
533 1 43 GLN HB2 1 55 SER HB2 . . 4.330 3.118 2.073 4.361 0.031 12 0 "[ . 1 . 2]" 1
534 1 43 GLN HB2 1 55 SER HB3 . . 4.330 3.827 2.197 4.400 0.070 14 0 "[ . 1 . 2]" 1
535 1 43 GLN HB3 1 44 ILE H . . 4.820 3.660 2.775 4.400 . 0 0 "[ . 1 . 2]" 1
536 1 43 GLN HB3 1 55 SER HB2 . . 4.330 2.511 2.009 4.338 0.008 1 0 "[ . 1 . 2]" 1
537 1 43 GLN HB3 1 55 SER HB3 . . 4.330 3.551 2.160 4.371 0.041 5 0 "[ . 1 . 2]" 1
538 1 43 GLN QB 1 55 SER H . . 4.660 3.335 3.082 3.651 . 0 0 "[ . 1 . 2]" 1
539 1 43 GLN QB 1 55 SER QB . . 2.940 2.071 1.976 2.158 . 0 0 "[ . 1 . 2]" 1
540 1 43 GLN QG 1 44 ILE H . . 4.610 3.013 2.304 4.439 . 0 0 "[ . 1 . 2]" 1
541 1 44 ILE H 1 44 ILE HB . . 3.400 2.633 2.418 2.771 . 0 0 "[ . 1 . 2]" 1
542 1 44 ILE H 1 44 ILE HG12 . . 4.050 4.009 3.699 4.073 0.023 17 0 "[ . 1 . 2]" 1
543 1 44 ILE H 1 44 ILE HG13 . . 4.050 2.845 2.364 3.012 . 0 0 "[ . 1 . 2]" 1
544 1 44 ILE H 1 44 ILE MD . . 4.170 3.961 3.401 4.183 0.013 18 0 "[ . 1 . 2]" 1
545 1 44 ILE H 1 44 ILE QG . . 3.490 2.787 2.338 2.937 . 0 0 "[ . 1 . 2]" 1
546 1 44 ILE H 1 44 ILE MG . . 4.400 3.888 3.792 3.945 . 0 0 "[ . 1 . 2]" 1
547 1 44 ILE HA 1 44 ILE MD . . 4.060 3.929 3.873 3.962 . 0 0 "[ . 1 . 2]" 1
548 1 44 ILE HA 1 44 ILE QG . . 3.650 2.491 2.427 2.536 . 0 0 "[ . 1 . 2]" 1
549 1 44 ILE HA 1 44 ILE MG . . 3.290 2.419 2.388 2.450 . 0 0 "[ . 1 . 2]" 1
550 1 44 ILE HA 1 45 SER H . . 3.050 2.161 2.119 2.247 . 0 0 "[ . 1 . 2]" 1
551 1 44 ILE HA 1 54 VAL HA . . 3.880 2.560 2.403 2.715 . 0 0 "[ . 1 . 2]" 1
552 1 44 ILE HA 1 54 VAL MG1 . . 4.600 3.523 3.091 3.798 . 0 0 "[ . 1 . 2]" 1
553 1 44 ILE HA 1 54 VAL MG2 . . 3.910 2.848 2.426 3.177 . 0 0 "[ . 1 . 2]" 1
554 1 44 ILE HA 1 55 SER H . . 4.830 3.657 3.420 3.905 . 0 0 "[ . 1 . 2]" 1
555 1 44 ILE HB 1 44 ILE MD . . 3.130 2.417 2.337 2.495 . 0 0 "[ . 1 . 2]" 1
556 1 44 ILE HG12 1 44 ILE MG . . 3.370 2.408 2.337 2.486 . 0 0 "[ . 1 . 2]" 1
557 1 44 ILE HG13 1 44 ILE MG . . 3.370 3.253 3.233 3.262 . 0 0 "[ . 1 . 2]" 1
558 1 44 ILE MD 1 44 ILE MG . . 3.180 2.085 2.047 2.124 . 0 0 "[ . 1 . 2]" 1
559 1 44 ILE QG 1 44 ILE MG . . 2.850 2.347 2.286 2.413 . 0 0 "[ . 1 . 2]" 1
560 1 44 ILE MG 1 45 SER H . . 3.310 2.629 2.478 2.805 . 0 0 "[ . 1 . 2]" 1
561 1 44 ILE MG 1 45 SER HA . . 4.820 3.674 3.479 3.906 . 0 0 "[ . 1 . 2]" 1
562 1 44 ILE MG 1 46 TRP H . . 4.790 3.476 3.150 3.736 . 0 0 "[ . 1 . 2]" 1
563 1 44 ILE MG 1 46 TRP HA . . 4.580 4.060 3.751 4.358 . 0 0 "[ . 1 . 2]" 1
564 1 44 ILE MG 1 46 TRP HD1 . . 4.330 4.093 3.257 4.335 0.005 8 0 "[ . 1 . 2]" 1
565 1 44 ILE MG 1 46 TRP HE1 . . 4.090 3.673 2.821 3.919 . 0 0 "[ . 1 . 2]" 1
566 1 44 ILE MG 1 46 TRP HZ2 . . 4.400 4.044 3.220 4.417 0.017 16 0 "[ . 1 . 2]" 1
567 1 44 ILE MG 1 52 ALA MB . . 3.190 2.591 2.375 2.783 . 0 0 "[ . 1 . 2]" 1
568 1 44 ILE MG 1 54 VAL MG2 . . 3.800 2.533 2.424 2.775 . 0 0 "[ . 1 . 2]" 1
569 1 45 SER H 1 45 SER HB2 . . 3.710 2.677 2.586 3.137 . 0 0 "[ . 1 . 2]" 1
570 1 45 SER H 1 45 SER HB3 . . 3.710 3.679 2.924 3.777 0.067 13 0 "[ . 1 . 2]" 1
571 1 45 SER H 1 45 SER QB . . 3.180 2.591 2.542 2.709 . 0 0 "[ . 1 . 2]" 1
572 1 45 SER H 1 52 ALA MB . . 4.730 3.297 3.083 3.555 . 0 0 "[ . 1 . 2]" 1
573 1 45 SER H 1 53 PHE H . . 3.940 3.279 3.016 3.481 . 0 0 "[ . 1 . 2]" 1
574 1 45 SER H 1 53 PHE HB3 . . 4.700 4.553 4.407 4.704 0.004 14 0 "[ . 1 . 2]" 1
575 1 45 SER H 1 54 VAL HA . . 4.200 3.580 3.406 3.821 . 0 0 "[ . 1 . 2]" 1
576 1 45 SER H 1 54 VAL MG2 . . 4.450 3.738 3.463 4.024 . 0 0 "[ . 1 . 2]" 1
577 1 45 SER HB2 1 53 PHE H . . 4.690 3.688 3.443 4.739 0.049 16 0 "[ . 1 . 2]" 1
578 1 45 SER HB2 1 53 PHE HB2 . . 3.680 2.405 2.199 3.639 . 0 0 "[ . 1 . 2]" 1
579 1 45 SER HB2 1 53 PHE QD . . 4.630 3.476 2.918 4.645 0.015 15 0 "[ . 1 . 2]" 1
580 1 45 SER HB3 1 53 PHE H . . 4.690 4.244 3.219 4.585 . 0 0 "[ . 1 . 2]" 1
581 1 45 SER HB3 1 53 PHE HB2 . . 3.680 3.422 2.220 3.691 0.011 18 0 "[ . 1 . 2]" 1
582 1 45 SER HB3 1 53 PHE QD . . 4.630 3.471 2.436 3.913 . 0 0 "[ . 1 . 2]" 1
583 1 45 SER QB 1 46 TRP H . . 3.990 3.716 3.593 3.960 . 0 0 "[ . 1 . 2]" 1
584 1 45 SER QB 1 53 PHE H . . 4.020 3.396 3.168 3.665 . 0 0 "[ . 1 . 2]" 1
585 1 45 SER QB 1 53 PHE HB3 . . 3.720 3.603 3.411 3.726 0.006 16 0 "[ . 1 . 2]" 1
586 1 46 TRP H 1 46 TRP HB2 . . 3.800 2.489 2.362 2.573 . 0 0 "[ . 1 . 2]" 1
587 1 46 TRP H 1 46 TRP HB3 . . 3.800 3.564 3.552 3.588 . 0 0 "[ . 1 . 2]" 1
588 1 46 TRP H 1 46 TRP HD1 . . 3.800 2.563 2.176 2.897 . 0 0 "[ . 1 . 2]" 1
589 1 46 TRP H 1 46 TRP QB . . 3.260 2.443 2.330 2.518 . 0 0 "[ . 1 . 2]" 1
590 1 46 TRP H 1 52 ALA HA . . 5.500 4.888 4.713 5.042 . 0 0 "[ . 1 . 2]" 1
591 1 46 TRP H 1 52 ALA MB . . 4.840 3.790 3.656 4.104 . 0 0 "[ . 1 . 2]" 1
592 1 46 TRP HA 1 46 TRP HE3 . . 4.250 3.142 2.836 3.830 . 0 0 "[ . 1 . 2]" 1
593 1 46 TRP HA 1 47 ILE H . . 3.310 2.248 2.211 2.311 . 0 0 "[ . 1 . 2]" 1
594 1 46 TRP HA 1 47 ILE QG . . 4.710 3.631 3.285 3.787 . 0 0 "[ . 1 . 2]" 1
595 1 46 TRP HA 1 52 ALA HA . . 3.620 2.454 2.221 2.603 . 0 0 "[ . 1 . 2]" 1
596 1 46 TRP HA 1 52 ALA MB . . 3.320 2.225 2.140 2.522 . 0 0 "[ . 1 . 2]" 1
597 1 46 TRP HA 1 53 PHE H . . 4.470 3.535 3.030 3.827 . 0 0 "[ . 1 . 2]" 1
598 1 46 TRP HE3 1 52 ALA MB . . 4.190 2.832 2.708 3.118 . 0 0 "[ . 1 . 2]" 1
599 1 46 TRP HZ3 1 52 ALA MB . . 3.950 3.724 3.457 3.953 0.003 18 0 "[ . 1 . 2]" 1
600 1 46 TRP QB 1 46 TRP HE3 . . 3.650 2.616 2.461 2.675 . 0 0 "[ . 1 . 2]" 1
601 1 46 TRP QB 1 47 ILE H . . 4.450 2.681 2.490 2.823 . 0 0 "[ . 1 . 2]" 1
602 1 47 ILE H 1 47 ILE HB . . 3.760 3.605 2.803 3.832 0.072 17 0 "[ . 1 . 2]" 1
603 1 47 ILE H 1 47 ILE MD . . 4.080 4.025 3.827 4.088 0.008 13 0 "[ . 1 . 2]" 1
604 1 47 ILE H 1 47 ILE QG . . 4.290 2.446 2.329 2.767 . 0 0 "[ . 1 . 2]" 1
605 1 47 ILE H 1 47 ILE MG . . 4.140 3.405 3.184 3.989 . 0 0 "[ . 1 . 2]" 1
606 1 47 ILE H 1 48 ASP H . . 3.340 1.854 1.804 1.968 . 0 0 "[ . 1 . 2]" 1
607 1 47 ILE H 1 52 ALA HA . . 3.730 2.608 2.479 2.928 . 0 0 "[ . 1 . 2]" 1
608 1 47 ILE H 1 52 ALA MB . . 3.760 3.359 3.270 3.618 . 0 0 "[ . 1 . 2]" 1
609 1 47 ILE HA 1 47 ILE HG12 . . 3.890 3.615 2.926 3.847 . 0 0 "[ . 1 . 2]" 1
610 1 47 ILE HA 1 47 ILE HG13 . . 3.890 3.648 3.173 3.778 . 0 0 "[ . 1 . 2]" 1
611 1 47 ILE HA 1 47 ILE MD . . 4.320 4.171 4.035 4.217 . 0 0 "[ . 1 . 2]" 1
612 1 47 ILE HB 1 47 ILE MD . . 3.320 2.342 2.254 2.401 . 0 0 "[ . 1 . 2]" 1
613 1 47 ILE HB 1 48 ASP H . . 3.980 3.640 2.505 3.998 0.018 19 0 "[ . 1 . 2]" 1
614 1 47 ILE HB 1 52 ALA HA . . 5.270 4.744 3.499 5.123 . 0 0 "[ . 1 . 2]" 1
615 1 47 ILE HG12 1 52 ALA HA . . 4.280 2.599 2.217 3.834 . 0 0 "[ . 1 . 2]" 1
616 1 47 ILE HG13 1 52 ALA HA . . 4.280 3.233 2.057 3.705 . 0 0 "[ . 1 . 2]" 1
617 1 47 ILE MD 1 51 SER HB2 . . 4.470 3.182 2.590 3.924 . 0 0 "[ . 1 . 2]" 1
618 1 47 ILE MD 1 51 SER HB3 . . 4.470 3.536 2.219 4.474 0.004 4 0 "[ . 1 . 2]" 1
619 1 47 ILE MD 1 51 SER QB . . 3.710 2.782 2.181 3.686 . 0 0 "[ . 1 . 2]" 1
620 1 47 ILE MD 1 52 ALA H . . 4.200 3.941 3.124 4.212 0.012 11 0 "[ . 1 . 2]" 1
621 1 47 ILE MD 1 52 ALA HA . . 3.730 3.526 2.728 3.742 0.012 5 0 "[ . 1 . 2]" 1
622 1 47 ILE MD 1 53 PHE H . . 4.430 4.068 2.946 4.437 0.007 9 0 "[ . 1 . 2]" 1
623 1 47 ILE MD 1 53 PHE HZ . . 4.410 3.290 2.741 3.479 . 0 0 "[ . 1 . 2]" 1
624 1 47 ILE MD 1 53 PHE QD . . 4.120 3.607 2.862 3.965 . 0 0 "[ . 1 . 2]" 1
625 1 47 ILE MD 1 53 PHE QE . . 3.790 3.115 2.739 3.311 . 0 0 "[ . 1 . 2]" 1
626 1 47 ILE QG 1 48 ASP H . . 4.920 2.876 2.435 3.931 . 0 0 "[ . 1 . 2]" 1
627 1 47 ILE QG 1 52 ALA HA . . 3.520 2.182 2.048 2.239 . 0 0 "[ . 1 . 2]" 1
628 1 47 ILE QG 1 52 ALA MB . . 3.780 3.750 3.640 3.787 0.007 18 0 "[ . 1 . 2]" 1
629 1 47 ILE QG 1 53 PHE H . . 4.080 3.392 2.589 3.718 . 0 0 "[ . 1 . 2]" 1
630 1 47 ILE QG 1 53 PHE HA . . 5.180 5.047 4.540 5.214 0.034 7 0 "[ . 1 . 2]" 1
631 1 47 ILE QG 1 53 PHE QD . . 5.080 3.864 2.380 4.512 . 0 0 "[ . 1 . 2]" 1
632 1 47 ILE MD 1 47 ILE MG . . 3.010 2.132 2.085 2.147 . 0 0 "[ . 1 . 2]" 1
633 1 47 ILE QG 1 47 ILE MG . . 3.290 2.299 2.184 2.345 . 0 0 "[ . 1 . 2]" 1
634 1 47 ILE MG 1 48 ASP H . . 4.230 4.158 3.736 4.268 0.038 18 0 "[ . 1 . 2]" 1
635 1 47 ILE MG 1 53 PHE QD . . 4.090 3.015 2.520 4.134 0.044 6 0 "[ . 1 . 2]" 1
636 1 47 ILE MG 1 53 PHE QE . . 4.720 2.495 2.206 3.336 . 0 0 "[ . 1 . 2]" 1
637 1 48 ASP H 1 51 SER H . . 4.170 3.228 2.979 3.488 . 0 0 "[ . 1 . 2]" 1
638 1 48 ASP H 1 52 ALA HA . . 4.540 3.958 3.837 4.199 . 0 0 "[ . 1 . 2]" 1
639 1 48 ASP HB2 1 49 ASP H . . 3.710 3.433 2.037 3.796 0.086 15 0 "[ . 1 . 2]" 1
640 1 48 ASP HB3 1 49 ASP H . . 3.710 3.036 2.284 3.690 . 0 0 "[ . 1 . 2]" 1
641 1 48 ASP QB 1 49 ASP H . . 3.070 2.653 2.025 3.132 0.062 19 0 "[ . 1 . 2]" 1
642 1 48 ASP QB 1 50 THR H . . 4.310 2.523 2.044 3.470 . 0 0 "[ . 1 . 2]" 1
643 1 49 ASP H 1 49 ASP HB2 . . 3.740 2.527 2.276 3.620 . 0 0 "[ . 1 . 2]" 1
644 1 49 ASP H 1 49 ASP HB3 . . 3.740 2.823 2.331 3.598 . 0 0 "[ . 1 . 2]" 1
645 1 49 ASP H 1 49 ASP QB . . 3.070 2.243 2.120 2.472 . 0 0 "[ . 1 . 2]" 1
646 1 49 ASP H 1 50 THR H . . 3.530 2.704 2.504 2.986 . 0 0 "[ . 1 . 2]" 1
647 1 49 ASP HB2 1 50 THR MG . . 4.360 3.788 2.757 4.375 0.015 17 0 "[ . 1 . 2]" 1
648 1 49 ASP HB3 1 50 THR MG . . 4.360 3.089 2.763 4.419 0.059 10 0 "[ . 1 . 2]" 1
649 1 49 ASP QB 1 50 THR MG . . 3.720 2.840 2.505 3.745 0.025 15 0 "[ . 1 . 2]" 1
650 1 50 THR H 1 50 THR MG . . 3.920 2.965 2.831 3.080 . 0 0 "[ . 1 . 2]" 1
651 1 50 THR H 1 51 SER H . . 3.180 2.199 1.964 2.364 . 0 0 "[ . 1 . 2]" 1
652 1 50 THR HA 1 50 THR MG . . 3.020 2.341 2.307 2.391 . 0 0 "[ . 1 . 2]" 1
653 1 51 SER QB 1 52 ALA H . . 3.550 2.645 2.402 2.953 . 0 0 "[ . 1 . 2]" 1
654 1 52 ALA HA 1 53 PHE H . . 3.460 2.332 2.285 2.369 . 0 0 "[ . 1 . 2]" 1
655 1 52 ALA MB 1 53 PHE H . . 3.380 2.590 2.501 2.705 . 0 0 "[ . 1 . 2]" 1
656 1 53 PHE H 1 53 PHE HB2 . . 3.790 2.472 2.416 2.534 . 0 0 "[ . 1 . 2]" 1
657 1 53 PHE H 1 53 PHE HB3 . . 4.060 3.662 3.632 3.687 . 0 0 "[ . 1 . 2]" 1
658 1 53 PHE H 1 53 PHE QD . . 4.420 3.232 3.040 3.419 . 0 0 "[ . 1 . 2]" 1
659 1 53 PHE HA 1 53 PHE QD . . 3.460 2.477 2.344 2.651 . 0 0 "[ . 1 . 2]" 1
660 1 53 PHE HA 1 54 VAL H . . 3.230 2.292 2.265 2.329 . 0 0 "[ . 1 . 2]" 1
661 1 53 PHE HA 1 54 VAL MG2 . . 5.090 3.643 3.527 3.781 . 0 0 "[ . 1 . 2]" 1
662 1 53 PHE HB3 1 54 VAL H . . 4.250 2.753 2.649 2.895 . 0 0 "[ . 1 . 2]" 1
663 1 53 PHE HZ 1 83 TYR QE . . 3.880 2.562 2.368 2.867 . 0 0 "[ . 1 . 2]" 1
664 1 53 PHE QD 1 54 VAL H . . 4.650 3.674 3.611 3.755 . 0 0 "[ . 1 . 2]" 1
665 1 53 PHE QE 1 83 TYR QD . . 4.450 2.865 2.589 3.206 . 0 0 "[ . 1 . 2]" 1
666 1 53 PHE QE 1 83 TYR QE . . 4.440 3.634 3.198 3.899 . 0 0 "[ . 1 . 2]" 1
667 1 54 VAL H 1 54 VAL HB . . 3.770 2.883 2.818 2.968 . 0 0 "[ . 1 . 2]" 1
668 1 54 VAL H 1 54 VAL MG1 . . 4.480 3.983 3.935 4.021 . 0 0 "[ . 1 . 2]" 1
669 1 54 VAL H 1 54 VAL MG2 . . 3.630 3.085 3.018 3.170 . 0 0 "[ . 1 . 2]" 1
670 1 54 VAL HA 1 54 VAL MG1 . . 3.390 2.390 2.343 2.463 . 0 0 "[ . 1 . 2]" 1
671 1 54 VAL HA 1 54 VAL MG2 . . 3.330 2.379 2.322 2.419 . 0 0 "[ . 1 . 2]" 1
672 1 54 VAL HA 1 55 SER H . . 3.100 2.102 2.058 2.173 . 0 0 "[ . 1 . 2]" 1
673 1 54 VAL MG1 1 55 SER H . . 3.460 2.908 2.418 3.064 . 0 0 "[ . 1 . 2]" 1
674 1 54 VAL MG1 1 56 LEU HG . . 3.810 3.291 2.872 3.815 0.005 6 0 "[ . 1 . 2]" 1
675 1 54 VAL MG1 1 56 LEU MD2 . . 3.220 2.354 2.126 2.827 . 0 0 "[ . 1 . 2]" 1
676 1 54 VAL MG2 1 55 SER H . . 4.150 4.062 3.824 4.151 0.001 15 0 "[ . 1 . 2]" 1
677 1 55 SER H 1 55 SER HB2 . . 3.650 2.436 2.257 2.674 . 0 0 "[ . 1 . 2]" 1
678 1 55 SER H 1 55 SER HB3 . . 3.650 3.403 2.525 3.655 0.005 5 0 "[ . 1 . 2]" 1
679 1 55 SER HA 1 56 LEU H . . 3.260 2.203 2.122 2.250 . 0 0 "[ . 1 . 2]" 1
680 1 55 SER HA 1 56 LEU HG . . 4.600 3.938 3.654 4.368 . 0 0 "[ . 1 . 2]" 1
681 1 55 SER HB2 1 56 LEU H . . 4.490 4.174 3.958 4.421 . 0 0 "[ . 1 . 2]" 1
682 1 55 SER HB3 1 56 LEU H . . 4.490 3.364 3.025 4.014 . 0 0 "[ . 1 . 2]" 1
683 1 55 SER QB 1 56 LEU H . . 3.880 3.218 2.947 3.703 . 0 0 "[ . 1 . 2]" 1
684 1 56 LEU H 1 56 LEU HG . . 3.890 2.905 2.545 3.288 . 0 0 "[ . 1 . 2]" 1
685 1 56 LEU H 1 56 LEU QB . . 3.640 2.558 2.406 2.654 . 0 0 "[ . 1 . 2]" 1
686 1 56 LEU H 1 56 LEU MD1 . . 4.620 4.073 3.828 4.275 . 0 0 "[ . 1 . 2]" 1
687 1 56 LEU H 1 56 LEU MD2 . . 4.060 3.676 3.443 3.983 . 0 0 "[ . 1 . 2]" 1
688 1 56 LEU HA 1 57 SER H . . 3.480 2.399 2.273 2.528 . 0 0 "[ . 1 . 2]" 1
689 1 56 LEU HB2 1 56 LEU MD1 . . 3.450 2.357 2.297 2.397 . 0 0 "[ . 1 . 2]" 1
690 1 56 LEU HB2 1 56 LEU MD2 . . 3.510 3.260 3.252 3.268 . 0 0 "[ . 1 . 2]" 1
691 1 56 LEU HB2 1 57 SER H . . 4.100 3.654 3.386 3.936 . 0 0 "[ . 1 . 2]" 1
692 1 56 LEU HB2 1 58 GLN H . . 4.540 3.384 3.097 3.730 . 0 0 "[ . 1 . 2]" 1
693 1 56 LEU HB3 1 56 LEU MD1 . . 3.450 2.323 2.275 2.363 . 0 0 "[ . 1 . 2]" 1
694 1 56 LEU HB3 1 56 LEU MD2 . . 3.510 2.460 2.420 2.491 . 0 0 "[ . 1 . 2]" 1
695 1 56 LEU HB3 1 57 SER H . . 4.100 2.527 2.319 2.893 . 0 0 "[ . 1 . 2]" 1
696 1 56 LEU HB3 1 58 GLN H . . 4.540 3.070 2.632 3.230 . 0 0 "[ . 1 . 2]" 1
697 1 56 LEU HG 1 62 VAL MG2 . . 4.570 3.309 2.979 3.585 . 0 0 "[ . 1 . 2]" 1
698 1 56 LEU QB 1 57 SER H . . 3.480 2.483 2.281 2.824 . 0 0 "[ . 1 . 2]" 1
699 1 56 LEU QB 1 58 GLN H . . 3.950 2.849 2.495 3.001 . 0 0 "[ . 1 . 2]" 1
700 1 56 LEU MD1 1 61 GLN HB2 . . 3.510 2.554 2.318 2.813 . 0 0 "[ . 1 . 2]" 1
701 1 56 LEU MD1 1 61 GLN HB3 . . 3.510 2.259 2.181 2.518 . 0 0 "[ . 1 . 2]" 1
702 1 56 LEU MD1 1 61 GLN QB . . 3.070 2.106 2.047 2.177 . 0 0 "[ . 1 . 2]" 1
703 1 56 LEU MD1 1 62 VAL H . . 4.690 3.065 2.775 3.261 . 0 0 "[ . 1 . 2]" 1
704 1 56 LEU MD1 1 62 VAL HA . . 3.350 2.376 2.266 2.491 . 0 0 "[ . 1 . 2]" 1
705 1 56 LEU MD1 1 62 VAL MG2 . . 3.150 2.358 2.138 2.557 . 0 0 "[ . 1 . 2]" 1
706 1 56 LEU MD1 1 65 ALA MB . . 3.370 2.658 2.481 2.922 . 0 0 "[ . 1 . 2]" 1
707 1 56 LEU MD2 1 57 SER H . . 4.110 3.619 3.443 3.753 . 0 0 "[ . 1 . 2]" 1
708 1 56 LEU MD2 1 61 GLN HB2 . . 4.330 4.165 3.917 4.302 . 0 0 "[ . 1 . 2]" 1
709 1 56 LEU MD2 1 61 GLN HB3 . . 4.330 3.825 3.551 4.101 . 0 0 "[ . 1 . 2]" 1
710 1 56 LEU MD2 1 61 GLN QB . . 3.630 3.533 3.320 3.649 0.019 18 0 "[ . 1 . 2]" 1
711 1 57 SER H 1 57 SER HB2 . . 3.730 2.643 2.293 3.669 . 0 0 "[ . 1 . 2]" 1
712 1 57 SER H 1 57 SER HB3 . . 3.730 3.265 2.570 3.659 . 0 0 "[ . 1 . 2]" 1
713 1 57 SER H 1 57 SER QB . . 3.190 2.420 2.204 2.630 . 0 0 "[ . 1 . 2]" 1
714 1 57 SER H 1 58 GLN H . . 3.750 2.781 2.480 2.959 . 0 0 "[ . 1 . 2]" 1
715 1 57 SER HB2 1 58 GLN H . . 4.800 3.435 2.973 4.304 . 0 0 "[ . 1 . 2]" 1
716 1 57 SER HB3 1 58 GLN H . . 4.800 3.778 2.640 4.428 . 0 0 "[ . 1 . 2]" 1
717 1 57 SER QB 1 58 GLN H . . 4.040 3.057 2.600 3.887 . 0 0 "[ . 1 . 2]" 1
718 1 57 SER QB 1 58 GLN QG . . 4.030 3.117 2.661 3.821 . 0 0 "[ . 1 . 2]" 1
719 1 58 GLN H 1 58 GLN QB . . 3.640 2.748 2.623 3.265 . 0 0 "[ . 1 . 2]" 1
720 1 58 GLN H 1 58 GLN QG . . 3.850 3.334 2.596 3.864 0.014 13 0 "[ . 1 . 2]" 1
721 1 58 GLN HA 1 58 GLN QG . . 3.720 2.547 2.274 3.391 . 0 0 "[ . 1 . 2]" 1
722 1 58 GLN HA 1 59 PRO HD2 . . 3.390 2.497 2.307 2.923 . 0 0 "[ . 1 . 2]" 1
723 1 58 GLN HA 1 59 PRO HD3 . . 3.390 2.363 2.063 2.508 . 0 0 "[ . 1 . 2]" 1
724 1 58 GLN HA 1 59 PRO QB . . 5.040 4.680 4.586 4.852 . 0 0 "[ . 1 . 2]" 1
725 1 58 GLN HA 1 59 PRO QD . . 2.960 2.130 2.008 2.231 . 0 0 "[ . 1 . 2]" 1
726 1 58 GLN HA 1 59 PRO QG . . 5.110 4.063 3.920 4.184 . 0 0 "[ . 1 . 2]" 1
727 1 58 GLN HB2 1 60 GLU H . . 4.760 3.465 3.029 3.879 . 0 0 "[ . 1 . 2]" 1
728 1 58 GLN HB2 1 61 GLN H . . 5.500 3.111 2.543 4.574 . 0 0 "[ . 1 . 2]" 1
729 1 58 GLN HB3 1 60 GLU H . . 4.760 2.640 2.300 4.679 . 0 0 "[ . 1 . 2]" 1
730 1 58 GLN HB3 1 61 GLN H . . 5.500 3.639 2.896 5.313 . 0 0 "[ . 1 . 2]" 1
731 1 58 GLN QB 1 59 PRO QD . . 3.240 2.375 2.101 2.874 . 0 0 "[ . 1 . 2]" 1
732 1 58 GLN QB 1 60 GLU H . . 4.090 2.501 2.283 3.101 . 0 0 "[ . 1 . 2]" 1
733 1 58 GLN QB 1 61 GLN H . . 4.830 2.925 2.452 4.321 . 0 0 "[ . 1 . 2]" 1
734 1 58 GLN QG 1 59 PRO HD2 . . 4.530 3.504 2.578 4.307 . 0 0 "[ . 1 . 2]" 1
735 1 58 GLN QG 1 59 PRO HD3 . . 4.530 4.256 3.570 4.563 0.033 20 0 "[ . 1 . 2]" 1
736 1 59 PRO HA 1 61 GLN H . . 4.580 4.030 3.755 4.189 . 0 0 "[ . 1 . 2]" 1
737 1 59 PRO HA 1 62 VAL H . . 4.410 3.277 2.927 3.706 . 0 0 "[ . 1 . 2]" 1
738 1 59 PRO HA 1 62 VAL HB . . 4.120 3.065 2.271 3.984 . 0 0 "[ . 1 . 2]" 1
739 1 59 PRO HA 1 62 VAL MG2 . . 3.560 2.548 2.203 2.955 . 0 0 "[ . 1 . 2]" 1
740 1 59 PRO HB2 1 60 GLU H . . 4.390 3.517 2.771 3.868 . 0 0 "[ . 1 . 2]" 1
741 1 59 PRO HB3 1 60 GLU H . . 4.390 4.324 4.087 4.436 0.046 10 0 "[ . 1 . 2]" 1
742 1 59 PRO HD2 1 60 GLU H . . 4.560 2.846 2.680 2.984 . 0 0 "[ . 1 . 2]" 1
743 1 59 PRO HD3 1 60 GLU H . . 4.560 4.031 3.910 4.224 . 0 0 "[ . 1 . 2]" 1
744 1 59 PRO QB 1 60 GLU H . . 3.780 3.356 2.728 3.640 . 0 0 "[ . 1 . 2]" 1
745 1 59 PRO QD 1 60 GLU H . . 3.880 2.791 2.636 2.927 . 0 0 "[ . 1 . 2]" 1
746 1 59 PRO QG 1 60 GLU H . . 4.000 3.036 2.616 4.036 0.036 4 0 "[ . 1 . 2]" 1
747 1 60 GLU H 1 60 GLU QB . . 3.470 2.335 2.195 2.564 . 0 0 "[ . 1 . 2]" 1
748 1 60 GLU H 1 60 GLU QG . . 4.150 3.182 2.092 4.054 . 0 0 "[ . 1 . 2]" 1
749 1 60 GLU H 1 61 GLN H . . 4.030 2.728 2.657 2.885 . 0 0 "[ . 1 . 2]" 1
750 1 60 GLU HA 1 60 GLU HG2 . . 3.990 3.144 2.455 3.801 . 0 0 "[ . 1 . 2]" 1
751 1 60 GLU HA 1 60 GLU HG3 . . 3.990 2.886 2.454 3.807 . 0 0 "[ . 1 . 2]" 1
752 1 60 GLU HA 1 60 GLU QG . . 3.400 2.551 2.360 3.389 . 0 0 "[ . 1 . 2]" 1
753 1 60 GLU HA 1 63 GLN QB . . 3.950 3.346 2.537 3.966 0.016 4 0 "[ . 1 . 2]" 1
754 1 60 GLU QB 1 61 GLN H . . 4.280 2.804 2.609 3.678 . 0 0 "[ . 1 . 2]" 1
755 1 61 GLN H 1 61 GLN HB2 . . 4.100 2.464 2.392 2.577 . 0 0 "[ . 1 . 2]" 1
756 1 61 GLN H 1 61 GLN HB3 . . 4.100 3.595 3.569 3.635 . 0 0 "[ . 1 . 2]" 1
757 1 61 GLN H 1 61 GLN QG . . 3.810 2.309 2.171 3.391 . 0 0 "[ . 1 . 2]" 1
758 1 61 GLN H 1 62 VAL H . . 3.650 2.593 2.373 2.694 . 0 0 "[ . 1 . 2]" 1
759 1 61 GLN H 1 62 VAL MG2 . . 4.450 4.088 3.802 4.438 . 0 0 "[ . 1 . 2]" 1
760 1 61 GLN HA 1 61 GLN QG . . 3.840 2.469 2.347 3.112 . 0 0 "[ . 1 . 2]" 1
761 1 61 GLN HA 1 64 ILE HB . . 3.690 2.664 2.417 3.031 . 0 0 "[ . 1 . 2]" 1
762 1 61 GLN HA 1 64 ILE MD . . 3.310 2.336 2.134 2.510 . 0 0 "[ . 1 . 2]" 1
763 1 61 GLN HB2 1 62 VAL H . . 4.660 2.930 2.623 3.256 . 0 0 "[ . 1 . 2]" 1
764 1 61 GLN HB3 1 62 VAL H . . 4.660 3.895 3.668 4.108 . 0 0 "[ . 1 . 2]" 1
765 1 61 GLN QG 1 64 ILE MD . . 3.690 3.036 2.401 3.731 0.041 13 0 "[ . 1 . 2]" 1
766 1 62 VAL H 1 62 VAL HB . . 3.330 2.410 2.308 2.539 . 0 0 "[ . 1 . 2]" 1
767 1 62 VAL H 1 62 VAL MG1 . . 3.900 3.773 3.742 3.803 . 0 0 "[ . 1 . 2]" 1
768 1 62 VAL H 1 62 VAL MG2 . . 3.100 2.251 2.052 2.479 . 0 0 "[ . 1 . 2]" 1
769 1 62 VAL H 1 63 GLN H . . 3.820 2.776 2.682 2.881 . 0 0 "[ . 1 . 2]" 1
770 1 62 VAL HA 1 62 VAL MG1 . . 3.270 2.580 2.488 2.646 . 0 0 "[ . 1 . 2]" 1
771 1 62 VAL HA 1 62 VAL MG2 . . 3.110 2.328 2.236 2.436 . 0 0 "[ . 1 . 2]" 1
772 1 62 VAL HA 1 65 ALA H . . 4.640 3.596 3.406 3.678 . 0 0 "[ . 1 . 2]" 1
773 1 62 VAL HA 1 65 ALA MB . . 3.570 2.821 2.533 3.026 . 0 0 "[ . 1 . 2]" 1
774 1 62 VAL HB 1 63 GLN H . . 3.610 2.650 2.519 2.853 . 0 0 "[ . 1 . 2]" 1
775 1 62 VAL MG1 1 63 GLN H . . 3.890 3.312 2.995 3.522 . 0 0 "[ . 1 . 2]" 1
776 1 62 VAL MG1 1 63 GLN HA . . 4.010 3.499 3.246 3.693 . 0 0 "[ . 1 . 2]" 1
777 1 62 VAL MG1 1 66 VAL H . . 4.450 4.233 4.026 4.427 . 0 0 "[ . 1 . 2]" 1
778 1 62 VAL MG2 1 63 GLN H . . 4.100 3.976 3.831 4.102 0.002 12 0 "[ . 1 . 2]" 1
779 1 63 GLN H 1 63 GLN QB . . 3.160 2.332 2.189 2.705 . 0 0 "[ . 1 . 2]" 1
780 1 63 GLN H 1 63 GLN QG . . 4.000 3.297 2.102 4.020 0.020 20 0 "[ . 1 . 2]" 1
781 1 63 GLN H 1 64 ILE H . . 3.930 2.757 2.640 2.876 . 0 0 "[ . 1 . 2]" 1
782 1 63 GLN HA 1 63 GLN QG . . 3.610 2.602 2.366 3.266 . 0 0 "[ . 1 . 2]" 1
783 1 63 GLN HA 1 66 VAL H . . 4.030 3.565 3.423 3.629 . 0 0 "[ . 1 . 2]" 1
784 1 63 GLN HA 1 66 VAL HB . . 3.110 2.719 2.540 2.873 . 0 0 "[ . 1 . 2]" 1
785 1 63 GLN HA 1 66 VAL MG1 . . 4.270 4.018 3.846 4.195 . 0 0 "[ . 1 . 2]" 1
786 1 63 GLN HA 1 66 VAL MG2 . . 3.540 3.508 3.375 3.551 0.011 1 0 "[ . 1 . 2]" 1
787 1 63 GLN QB 1 64 ILE H . . 3.730 2.664 2.580 2.826 . 0 0 "[ . 1 . 2]" 1
788 1 63 GLN QB 1 64 ILE MD . . 4.890 4.569 4.452 4.717 . 0 0 "[ . 1 . 2]" 1
789 1 63 GLN QG 1 64 ILE H . . 4.760 3.990 3.645 4.650 . 0 0 "[ . 1 . 2]" 1
790 1 64 ILE H 1 64 ILE HB . . 3.380 2.505 2.379 2.629 . 0 0 "[ . 1 . 2]" 1
791 1 64 ILE H 1 64 ILE HG12 . . 3.830 3.502 3.315 3.754 . 0 0 "[ . 1 . 2]" 1
792 1 64 ILE H 1 64 ILE HG13 . . 3.830 2.193 2.073 2.394 . 0 0 "[ . 1 . 2]" 1
793 1 64 ILE H 1 64 ILE MD . . 3.820 3.531 3.411 3.629 . 0 0 "[ . 1 . 2]" 1
794 1 64 ILE H 1 64 ILE QG . . 3.260 2.171 2.054 2.368 . 0 0 "[ . 1 . 2]" 1
795 1 64 ILE H 1 64 ILE MG . . 3.980 3.811 3.786 3.827 . 0 0 "[ . 1 . 2]" 1
796 1 64 ILE H 1 65 ALA H . . 3.650 2.822 2.698 2.892 . 0 0 "[ . 1 . 2]" 1
797 1 64 ILE HA 1 64 ILE HG12 . . 3.810 2.577 2.519 2.647 . 0 0 "[ . 1 . 2]" 1
798 1 64 ILE HA 1 64 ILE HG13 . . 3.810 2.955 2.719 3.166 . 0 0 "[ . 1 . 2]" 1
799 1 64 ILE HA 1 64 ILE MD . . 3.960 3.891 3.859 3.933 . 0 0 "[ . 1 . 2]" 1
800 1 64 ILE HA 1 64 ILE QG . . 3.270 2.422 2.354 2.517 . 0 0 "[ . 1 . 2]" 1
801 1 64 ILE HA 1 64 ILE MG . . 3.120 2.450 2.341 2.550 . 0 0 "[ . 1 . 2]" 1
802 1 64 ILE HA 1 67 ASN H . . 4.240 3.466 3.332 3.683 . 0 0 "[ . 1 . 2]" 1
803 1 64 ILE HA 1 67 ASN HB2 . . 4.440 3.449 3.161 3.709 . 0 0 "[ . 1 . 2]" 1
804 1 64 ILE HA 1 67 ASN HB3 . . 3.940 2.710 2.482 2.887 . 0 0 "[ . 1 . 2]" 1
805 1 64 ILE HA 1 68 THR H . . 5.030 4.083 3.922 4.335 . 0 0 "[ . 1 . 2]" 1
806 1 64 ILE HA 1 68 THR MG . . 4.690 3.804 3.691 3.980 . 0 0 "[ . 1 . 2]" 1
807 1 64 ILE HB 1 65 ALA H . . 3.590 2.623 2.450 2.737 . 0 0 "[ . 1 . 2]" 1
808 1 64 ILE MG 1 65 ALA H . . 3.740 3.361 3.213 3.555 . 0 0 "[ . 1 . 2]" 1
809 1 64 ILE MG 1 65 ALA HA . . 3.940 3.499 3.338 3.727 . 0 0 "[ . 1 . 2]" 1
810 1 64 ILE MG 1 68 THR MG . . 3.730 2.563 2.478 2.799 . 0 0 "[ . 1 . 2]" 1
811 1 65 ALA H 1 65 ALA MB . . 2.880 2.186 2.167 2.197 . 0 0 "[ . 1 . 2]" 1
812 1 65 ALA H 1 66 VAL H . . 3.000 2.836 2.798 2.908 . 0 0 "[ . 1 . 2]" 1
813 1 65 ALA HA 1 68 THR H . . 4.660 3.413 3.252 3.527 . 0 0 "[ . 1 . 2]" 1
814 1 65 ALA HA 1 68 THR HB . . 4.400 4.475 4.461 4.492 0.092 19 0 "[ . 1 . 2]" 1
815 1 65 ALA HA 1 68 THR MG . . 4.390 3.702 3.509 3.928 . 0 0 "[ . 1 . 2]" 1
816 1 65 ALA MB 1 66 VAL H . . 3.720 2.593 2.534 2.675 . 0 0 "[ . 1 . 2]" 1
817 1 66 VAL H 1 66 VAL HB . . 3.370 2.397 2.355 2.442 . 0 0 "[ . 1 . 2]" 1
818 1 66 VAL H 1 66 VAL MG2 . . 2.980 2.350 2.288 2.387 . 0 0 "[ . 1 . 2]" 1
819 1 66 VAL H 1 67 ASN H . . 3.000 2.745 2.710 2.807 . 0 0 "[ . 1 . 2]" 1
820 1 66 VAL HA 1 66 VAL MG1 . . 3.250 2.524 2.492 2.560 . 0 0 "[ . 1 . 2]" 1
821 1 66 VAL HA 1 66 VAL MG2 . . 3.220 2.313 2.294 2.328 . 0 0 "[ . 1 . 2]" 1
822 1 66 VAL HA 1 77 ILE HB . . 4.190 3.548 3.046 4.199 0.009 2 0 "[ . 1 . 2]" 1
823 1 66 VAL HA 1 77 ILE MG . . 3.850 3.257 2.758 3.848 . 0 0 "[ . 1 . 2]" 1
824 1 66 VAL HB 1 67 ASN H . . 3.560 2.842 2.727 3.119 . 0 0 "[ . 1 . 2]" 1
825 1 66 VAL MG1 1 67 ASN H . . 3.760 3.425 3.308 3.632 . 0 0 "[ . 1 . 2]" 1
826 1 66 VAL MG1 1 67 ASN HA . . 4.000 3.585 3.451 3.777 . 0 0 "[ . 1 . 2]" 1
827 1 66 VAL MG1 1 67 ASN HB2 . . 4.540 4.431 4.244 4.539 . 0 0 "[ . 1 . 2]" 1
828 1 66 VAL MG1 1 78 GLN HA . . 4.250 3.666 3.083 4.252 0.002 12 0 "[ . 1 . 2]" 1
829 1 66 VAL MG2 1 67 ASN H . . 4.490 4.102 4.028 4.223 . 0 0 "[ . 1 . 2]" 1
830 1 66 VAL MG2 1 78 GLN HA . . 4.320 2.633 2.244 3.115 . 0 0 "[ . 1 . 2]" 1
831 1 66 VAL MG2 1 79 THR H . . 4.270 3.243 2.918 3.709 . 0 0 "[ . 1 . 2]" 1
832 1 66 VAL MG2 1 79 THR MG . . 2.910 2.207 2.053 2.806 . 0 0 "[ . 1 . 2]" 1
833 1 67 ASN H 1 67 ASN HB2 . . 3.590 2.476 2.371 2.617 . 0 0 "[ . 1 . 2]" 1
834 1 67 ASN H 1 67 ASN HB3 . . 3.490 2.539 2.399 2.617 . 0 0 "[ . 1 . 2]" 1
835 1 67 ASN H 1 68 THR H . . 3.000 2.778 2.633 2.867 . 0 0 "[ . 1 . 2]" 1
836 1 67 ASN HB2 1 68 THR H . . 4.200 3.896 3.821 4.054 . 0 0 "[ . 1 . 2]" 1
837 1 67 ASN HB2 1 68 THR MG . . 4.600 4.629 4.605 4.647 0.047 4 0 "[ . 1 . 2]" 1
838 1 67 ASN HB3 1 68 THR H . . 3.930 2.609 2.466 2.913 . 0 0 "[ . 1 . 2]" 1
839 1 67 ASN HB3 1 68 THR MG . . 4.830 3.067 3.041 3.113 . 0 0 "[ . 1 . 2]" 1
840 1 67 ASN QD 1 68 THR MG . . 4.760 3.409 2.886 4.776 0.016 16 0 "[ . 1 . 2]" 1
841 1 68 THR H 1 68 THR HB . . 3.730 3.619 3.598 3.634 . 0 0 "[ . 1 . 2]" 1
842 1 68 THR H 1 68 THR MG . . 3.520 2.388 2.249 2.620 . 0 0 "[ . 1 . 2]" 1
843 1 68 THR H 1 69 SER H . . 3.610 2.686 2.488 2.785 . 0 0 "[ . 1 . 2]" 1
844 1 68 THR HA 1 68 THR MG . . 3.200 2.311 2.285 2.331 . 0 0 "[ . 1 . 2]" 1
845 1 68 THR HA 1 71 TYR QD . . 4.630 2.794 2.305 4.205 . 0 0 "[ . 1 . 2]" 1
846 1 68 THR HB 1 69 SER H . . 4.110 3.881 3.742 3.998 . 0 0 "[ . 1 . 2]" 1
847 1 68 THR MG 1 69 SER H . . 4.570 4.182 4.084 4.295 . 0 0 "[ . 1 . 2]" 1
848 1 69 SER H 1 69 SER HB2 . . 3.970 3.054 2.360 3.603 . 0 0 "[ . 1 . 2]" 1
849 1 69 SER H 1 69 SER HB3 . . 3.970 2.537 2.326 3.644 . 0 0 "[ . 1 . 2]" 1
850 1 69 SER H 1 70 LYS H . . 3.680 2.834 2.624 2.908 . 0 0 "[ . 1 . 2]" 1
851 1 69 SER HA 1 72 ALA MB . . 3.840 2.528 2.205 3.196 . 0 0 "[ . 1 . 2]" 1
852 1 69 SER HB2 1 77 ILE MD . . 3.860 2.870 2.158 3.868 0.008 19 0 "[ . 1 . 2]" 1
853 1 69 SER HB2 1 77 ILE MG . . 4.310 3.974 3.510 4.340 0.030 18 0 "[ . 1 . 2]" 1
854 1 69 SER HB3 1 77 ILE MD . . 3.860 3.026 2.119 3.874 0.014 15 0 "[ . 1 . 2]" 1
855 1 69 SER HB3 1 77 ILE MG . . 4.310 3.845 3.357 4.326 0.016 6 0 "[ . 1 . 2]" 1
856 1 69 SER HG 1 70 LYS H . . 4.510 3.866 2.906 4.534 0.024 19 0 "[ . 1 . 2]" 1
857 1 69 SER QB 1 72 ALA MB . . 4.490 3.533 2.995 4.117 . 0 0 "[ . 1 . 2]" 1
858 1 69 SER QB 1 75 TYR QE . . 3.710 3.343 2.725 3.716 0.006 14 0 "[ . 1 . 2]" 1
859 1 69 SER QB 1 77 ILE MD . . 3.340 2.338 2.034 3.308 . 0 0 "[ . 1 . 2]" 1
860 1 69 SER QB 1 77 ILE MG . . 3.680 3.375 3.236 3.466 . 0 0 "[ . 1 . 2]" 1
861 1 70 LYS H 1 70 LYS HB2 . . 3.800 2.577 2.286 3.614 . 0 0 "[ . 1 . 2]" 1
862 1 70 LYS H 1 70 LYS HB3 . . 3.800 2.990 2.389 3.625 . 0 0 "[ . 1 . 2]" 1
863 1 70 LYS H 1 70 LYS HG2 . . 4.520 3.748 2.351 4.541 0.021 16 0 "[ . 1 . 2]" 1
864 1 70 LYS H 1 70 LYS HG3 . . 4.520 3.371 2.256 4.523 0.003 13 0 "[ . 1 . 2]" 1
865 1 70 LYS H 1 70 LYS QB . . 3.210 2.299 2.131 2.455 . 0 0 "[ . 1 . 2]" 1
866 1 70 LYS H 1 71 TYR H . . 3.920 2.797 2.688 2.901 . 0 0 "[ . 1 . 2]" 1
867 1 70 LYS HA 1 70 LYS QD . . 4.200 3.885 2.219 4.232 0.032 20 0 "[ . 1 . 2]" 1
868 1 70 LYS HA 1 72 ALA H . . 4.460 4.105 3.815 4.293 . 0 0 "[ . 1 . 2]" 1
869 1 70 LYS HB2 1 71 TYR H . . 4.520 3.741 3.110 4.308 . 0 0 "[ . 1 . 2]" 1
870 1 70 LYS HB3 1 71 TYR H . . 4.520 3.679 2.945 4.286 . 0 0 "[ . 1 . 2]" 1
871 1 70 LYS QB 1 71 TYR H . . 3.900 3.168 2.881 3.828 . 0 0 "[ . 1 . 2]" 1
872 1 70 LYS QE 1 71 TYR QE . . 4.520 3.150 2.253 4.102 . 0 0 "[ . 1 . 2]" 1
873 1 71 TYR H 1 71 TYR HB2 . . 4.080 2.698 2.514 3.853 . 0 0 "[ . 1 . 2]" 1
874 1 71 TYR H 1 71 TYR HB3 . . 4.080 3.713 3.472 3.789 . 0 0 "[ . 1 . 2]" 1
875 1 71 TYR H 1 71 TYR QB . . 3.480 2.618 2.470 3.232 . 0 0 "[ . 1 . 2]" 1
876 1 71 TYR H 1 71 TYR QD . . 4.150 2.980 2.586 3.159 . 0 0 "[ . 1 . 2]" 1
877 1 71 TYR H 1 72 ALA H . . 3.400 2.422 2.309 2.538 . 0 0 "[ . 1 . 2]" 1
878 1 71 TYR HA 1 71 TYR QD . . 3.620 2.685 2.402 3.714 0.094 20 0 "[ . 1 . 2]" 1
879 1 72 ALA H 1 72 ALA MB . . 3.080 2.184 2.146 2.214 . 0 0 "[ . 1 . 2]" 1
880 1 72 ALA H 1 73 GLU H . . 4.610 4.441 2.732 4.639 0.029 20 0 "[ . 1 . 2]" 1
881 1 72 ALA HA 1 73 GLU H . . 3.400 2.395 2.204 3.465 0.065 17 0 "[ . 1 . 2]" 1
882 1 72 ALA MB 1 73 GLU H . . 3.920 2.611 2.460 2.865 . 0 0 "[ . 1 . 2]" 1
883 1 72 ALA MB 1 74 SER QB . . 5.150 4.918 4.540 5.180 0.030 11 0 "[ . 1 . 2]" 1
884 1 72 ALA MB 1 75 TYR H . . 3.880 2.799 2.587 3.644 . 0 0 "[ . 1 . 2]" 1
885 1 72 ALA MB 1 75 TYR QD . . 3.810 3.149 2.994 3.282 . 0 0 "[ . 1 . 2]" 1
886 1 72 ALA MB 1 75 TYR QE . . 3.670 2.727 2.632 2.892 . 0 0 "[ . 1 . 2]" 1
887 1 72 ALA MB 1 76 ARG H . . 4.650 4.632 4.412 4.675 0.025 12 0 "[ . 1 . 2]" 1
888 1 73 GLU H 1 73 GLU HG2 . . 4.710 3.434 2.280 4.710 0.000 12 0 "[ . 1 . 2]" 1
889 1 73 GLU H 1 73 GLU HG3 . . 4.710 3.600 2.811 4.723 0.013 14 0 "[ . 1 . 2]" 1
890 1 73 GLU H 1 73 GLU QB . . 3.670 2.838 2.176 3.343 . 0 0 "[ . 1 . 2]" 1
891 1 73 GLU HA 1 73 GLU HG2 . . 4.000 3.234 2.431 3.811 . 0 0 "[ . 1 . 2]" 1
892 1 73 GLU HA 1 73 GLU HG3 . . 4.000 3.277 2.389 3.784 . 0 0 "[ . 1 . 2]" 1
893 1 74 SER H 1 75 TYR H . . 4.010 2.051 1.919 2.197 . 0 0 "[ . 1 . 2]" 1
894 1 74 SER QB 1 75 TYR H . . 4.360 3.623 2.513 3.985 . 0 0 "[ . 1 . 2]" 1
895 1 74 SER QB 1 75 TYR QD . . 4.410 3.044 2.563 3.837 . 0 0 "[ . 1 . 2]" 1
896 1 74 SER QB 1 75 TYR QE . . 5.300 4.479 3.882 5.267 . 0 0 "[ . 1 . 2]" 1
897 1 75 TYR HA 1 75 TYR QD . . 4.470 3.779 3.772 3.785 . 0 0 "[ . 1 . 2]" 1
898 1 75 TYR HA 1 76 ARG H . . 3.300 2.492 2.411 2.568 . 0 0 "[ . 1 . 2]" 1
899 1 75 TYR HB2 1 76 ARG H . . 4.190 2.333 2.273 2.407 . 0 0 "[ . 1 . 2]" 1
900 1 75 TYR HB3 1 76 ARG H . . 4.190 3.747 3.705 3.807 . 0 0 "[ . 1 . 2]" 1
901 1 75 TYR QB 1 76 ARG H . . 3.490 2.311 2.253 2.382 . 0 0 "[ . 1 . 2]" 1
902 1 75 TYR QD 1 76 ARG H . . 4.240 3.029 2.872 3.228 . 0 0 "[ . 1 . 2]" 1
903 1 75 TYR QD 1 77 ILE HG12 . . 4.200 3.550 3.179 4.031 . 0 0 "[ . 1 . 2]" 1
904 1 75 TYR QD 1 77 ILE HG13 . . 4.200 2.332 2.208 2.486 . 0 0 "[ . 1 . 2]" 1
905 1 75 TYR QD 1 77 ILE MD . . 3.300 3.123 2.878 3.311 0.011 14 0 "[ . 1 . 2]" 1
906 1 75 TYR QD 1 77 ILE QG . . 3.520 2.300 2.183 2.452 . 0 0 "[ . 1 . 2]" 1
907 1 75 TYR QE 1 77 ILE MD . . 3.300 2.305 2.207 2.523 . 0 0 "[ . 1 . 2]" 1
908 1 75 TYR QE 1 77 ILE QG . . 3.950 2.866 2.583 3.257 . 0 0 "[ . 1 . 2]" 1
909 1 76 ARG H 1 76 ARG HB2 . . 4.190 3.208 2.652 3.382 . 0 0 "[ . 1 . 2]" 1
910 1 76 ARG H 1 76 ARG HB3 . . 4.190 3.048 2.653 3.902 . 0 0 "[ . 1 . 2]" 1
911 1 76 ARG H 1 76 ARG QB . . 3.610 2.718 2.556 2.807 . 0 0 "[ . 1 . 2]" 1
912 1 76 ARG H 1 76 ARG QG . . 4.870 4.135 3.398 4.448 . 0 0 "[ . 1 . 2]" 1
913 1 76 ARG HA 1 77 ILE H . . 3.350 2.252 2.174 2.351 . 0 0 "[ . 1 . 2]" 1
914 1 76 ARG HB2 1 77 ILE H . . 4.540 4.063 3.871 4.235 . 0 0 "[ . 1 . 2]" 1
915 1 76 ARG HB3 1 77 ILE H . . 4.540 3.717 2.578 4.166 . 0 0 "[ . 1 . 2]" 1
916 1 76 ARG HG2 1 77 ILE H . . 4.670 3.193 2.451 4.672 0.002 15 0 "[ . 1 . 2]" 1
917 1 76 ARG HG3 1 77 ILE H . . 4.670 2.957 2.154 4.712 0.042 11 0 "[ . 1 . 2]" 1
918 1 76 ARG QB 1 77 ILE H . . 3.860 3.412 2.542 3.682 . 0 0 "[ . 1 . 2]" 1
919 1 76 ARG QG 1 77 ILE H . . 4.040 2.610 2.143 3.902 . 0 0 "[ . 1 . 2]" 1
920 1 77 ILE H 1 77 ILE HB . . 3.520 2.704 2.569 2.831 . 0 0 "[ . 1 . 2]" 1
921 1 77 ILE H 1 77 ILE HG12 . . 4.540 4.142 3.931 4.365 . 0 0 "[ . 1 . 2]" 1
922 1 77 ILE H 1 77 ILE HG13 . . 4.540 3.000 2.750 3.260 . 0 0 "[ . 1 . 2]" 1
923 1 77 ILE H 1 77 ILE MD . . 4.110 4.079 3.866 4.142 0.032 19 0 "[ . 1 . 2]" 1
924 1 77 ILE H 1 77 ILE QG . . 3.840 2.933 2.703 3.174 . 0 0 "[ . 1 . 2]" 1
925 1 77 ILE H 1 77 ILE MG . . 4.210 3.910 3.826 3.966 . 0 0 "[ . 1 . 2]" 1
926 1 77 ILE HA 1 77 ILE HG12 . . 4.060 2.664 2.499 2.798 . 0 0 "[ . 1 . 2]" 1
927 1 77 ILE HA 1 77 ILE HG13 . . 4.060 3.043 2.771 3.190 . 0 0 "[ . 1 . 2]" 1
928 1 77 ILE HA 1 77 ILE MD . . 3.930 3.939 3.845 3.977 0.047 14 0 "[ . 1 . 2]" 1
929 1 77 ILE HA 1 77 ILE MG . . 3.260 2.439 2.341 2.606 . 0 0 "[ . 1 . 2]" 1
930 1 77 ILE HA 1 78 GLN H . . 3.200 2.195 2.152 2.222 . 0 0 "[ . 1 . 2]" 1
931 1 77 ILE HB 1 78 GLN H . . 4.860 4.008 3.916 4.108 . 0 0 "[ . 1 . 2]" 1
932 1 77 ILE MG 1 78 GLN H . . 3.330 2.419 2.350 2.546 . 0 0 "[ . 1 . 2]" 1
933 1 77 ILE MG 1 78 GLN HA . . 3.690 3.249 3.087 3.391 . 0 0 "[ . 1 . 2]" 1
934 1 78 GLN H 1 78 GLN HG2 . . 4.530 2.651 2.478 4.137 . 0 0 "[ . 1 . 2]" 1
935 1 78 GLN H 1 78 GLN HG3 . . 4.530 3.471 3.246 3.558 . 0 0 "[ . 1 . 2]" 1
936 1 78 GLN H 1 78 GLN QG . . 3.830 2.540 2.431 3.135 . 0 0 "[ . 1 . 2]" 1
937 1 78 GLN HA 1 79 THR H . . 3.250 2.541 2.469 2.591 . 0 0 "[ . 1 . 2]" 1
938 1 78 GLN HA 1 79 THR MG . . 4.330 3.829 3.756 3.945 . 0 0 "[ . 1 . 2]" 1
939 1 78 GLN HB2 1 79 THR H . . 4.290 2.571 2.388 3.541 . 0 0 "[ . 1 . 2]" 1
940 1 78 GLN HB3 1 79 THR H . . 4.290 3.845 2.460 3.990 . 0 0 "[ . 1 . 2]" 1
941 1 78 GLN HE21 1 83 TYR HA . . 4.430 3.543 3.010 4.092 . 0 0 "[ . 1 . 2]" 1
942 1 78 GLN HE21 1 83 TYR QD . . 4.320 2.876 2.652 3.387 . 0 0 "[ . 1 . 2]" 1
943 1 78 GLN HE22 1 83 TYR HA . . 4.430 3.017 2.594 3.316 . 0 0 "[ . 1 . 2]" 1
944 1 78 GLN HE22 1 83 TYR QD . . 4.320 3.118 2.748 4.038 . 0 0 "[ . 1 . 2]" 1
945 1 78 GLN QB 1 79 THR H . . 3.590 2.487 2.366 2.593 . 0 0 "[ . 1 . 2]" 1
946 1 78 GLN QB 1 82 GLU QB . . 3.680 2.207 2.106 2.420 . 0 0 "[ . 1 . 2]" 1
947 1 78 GLN QE 1 83 TYR QB . . 4.280 2.756 2.506 3.073 . 0 0 "[ . 1 . 2]" 1
948 1 79 THR H 1 79 THR MG . . 3.090 2.259 2.209 2.410 . 0 0 "[ . 1 . 2]" 1
949 1 79 THR H 1 82 GLU H . . 4.590 3.671 3.595 3.749 . 0 0 "[ . 1 . 2]" 1
950 1 79 THR H 1 82 GLU HB2 . . 3.970 2.491 2.272 3.051 . 0 0 "[ . 1 . 2]" 1
951 1 79 THR H 1 82 GLU HB3 . . 3.970 3.772 2.194 3.982 0.012 5 0 "[ . 1 . 2]" 1
952 1 79 THR H 1 82 GLU QB . . 3.480 2.421 2.147 2.542 . 0 0 "[ . 1 . 2]" 1
953 1 79 THR HA 1 79 THR MG . . 3.160 2.450 2.404 2.505 . 0 0 "[ . 1 . 2]" 1
954 1 79 THR HA 1 80 TYR H . . 3.380 2.387 2.351 2.430 . 0 0 "[ . 1 . 2]" 1
955 1 79 THR HB 1 80 TYR H . . 3.570 2.492 2.429 2.559 . 0 0 "[ . 1 . 2]" 1
956 1 79 THR HB 1 81 ALA H . . 3.650 2.752 2.540 2.870 . 0 0 "[ . 1 . 2]" 1
957 1 79 THR MG 1 80 TYR H . . 4.270 3.864 3.800 3.930 . 0 0 "[ . 1 . 2]" 1
958 1 79 THR MG 1 81 ALA H . . 4.220 4.194 4.091 4.239 0.019 17 0 "[ . 1 . 2]" 1
959 1 80 TYR H 1 80 TYR HB2 . . 3.550 2.421 2.330 2.535 . 0 0 "[ . 1 . 2]" 1
960 1 80 TYR H 1 80 TYR HB3 . . 3.560 2.507 2.359 2.679 . 0 0 "[ . 1 . 2]" 1
961 1 80 TYR H 1 80 TYR QD . . 4.550 4.177 4.154 4.200 . 0 0 "[ . 1 . 2]" 1
962 1 80 TYR H 1 81 ALA H . . 3.690 2.811 2.740 2.868 . 0 0 "[ . 1 . 2]" 1
963 1 80 TYR H 1 81 ALA MB . . 4.870 4.436 4.371 4.493 . 0 0 "[ . 1 . 2]" 1
964 1 80 TYR HA 1 80 TYR QD . . 3.800 2.976 2.727 3.164 . 0 0 "[ . 1 . 2]" 1
965 1 80 TYR HA 1 83 TYR H . . 4.150 3.524 3.252 3.806 . 0 0 "[ . 1 . 2]" 1
966 1 80 TYR HA 1 83 TYR HB2 . . 4.080 3.790 3.365 4.096 0.016 17 0 "[ . 1 . 2]" 1
967 1 80 TYR HA 1 83 TYR HB3 . . 4.080 2.708 2.244 3.060 . 0 0 "[ . 1 . 2]" 1
968 1 80 TYR HA 1 83 TYR QD . . 4.370 3.991 3.411 4.377 0.007 10 0 "[ . 1 . 2]" 1
969 1 80 TYR HA 1 84 VAL MG2 . . 5.260 4.213 3.966 4.338 . 0 0 "[ . 1 . 2]" 1
970 1 80 TYR HB2 1 81 ALA H . . 4.000 3.948 3.893 4.016 0.016 5 0 "[ . 1 . 2]" 1
971 1 80 TYR HB3 1 81 ALA H . . 3.670 2.705 2.586 2.860 . 0 0 "[ . 1 . 2]" 1
972 1 80 TYR HB3 1 81 ALA MB . . 4.390 4.001 3.855 4.162 . 0 0 "[ . 1 . 2]" 1
973 1 80 TYR HB3 1 84 VAL MG2 . . 5.500 4.802 4.519 4.951 . 0 0 "[ . 1 . 2]" 1
974 1 80 TYR QD 1 81 ALA H . . 4.110 3.548 3.230 3.833 . 0 0 "[ . 1 . 2]" 1
975 1 80 TYR QD 1 81 ALA HA . . 3.840 3.402 2.979 3.738 . 0 0 "[ . 1 . 2]" 1
976 1 80 TYR QD 1 81 ALA MB . . 4.230 3.786 3.334 4.204 . 0 0 "[ . 1 . 2]" 1
977 1 80 TYR QD 1 84 VAL MG2 . . 3.890 3.109 2.612 3.428 . 0 0 "[ . 1 . 2]" 1
978 1 80 TYR QE 1 84 VAL MG2 . . 3.410 2.603 2.302 2.984 . 0 0 "[ . 1 . 2]" 1
979 1 81 ALA H 1 81 ALA MB . . 2.860 2.208 2.196 2.223 . 0 0 "[ . 1 . 2]" 1
980 1 81 ALA H 1 82 GLU H . . 3.800 2.765 2.710 2.815 . 0 0 "[ . 1 . 2]" 1
981 1 81 ALA HA 1 83 TYR H . . 4.780 4.468 4.342 4.616 . 0 0 "[ . 1 . 2]" 1
982 1 81 ALA HA 1 84 VAL H . . 4.150 3.447 3.353 3.660 . 0 0 "[ . 1 . 2]" 1
983 1 81 ALA HA 1 84 VAL HB . . 3.870 2.482 2.292 3.055 . 0 0 "[ . 1 . 2]" 1
984 1 81 ALA HA 1 84 VAL MG2 . . 3.270 3.262 2.950 3.290 0.020 6 0 "[ . 1 . 2]" 1
985 1 81 ALA MB 1 82 GLU H . . 3.400 2.656 2.588 2.718 . 0 0 "[ . 1 . 2]" 1
986 1 82 GLU H 1 82 GLU HB2 . . 3.810 2.321 2.205 2.397 . 0 0 "[ . 1 . 2]" 1
987 1 82 GLU H 1 82 GLU HB3 . . 3.810 3.505 2.183 3.601 . 0 0 "[ . 1 . 2]" 1
988 1 82 GLU H 1 82 GLU HG2 . . 4.280 3.303 2.546 4.299 0.019 17 0 "[ . 1 . 2]" 1
989 1 82 GLU H 1 82 GLU HG3 . . 4.280 3.296 2.513 4.228 . 0 0 "[ . 1 . 2]" 1
990 1 82 GLU H 1 82 GLU QB . . 3.190 2.277 2.024 2.346 . 0 0 "[ . 1 . 2]" 1
991 1 82 GLU H 1 82 GLU QG . . 3.670 2.707 2.474 3.798 0.128 17 0 "[ . 1 . 2]" 1
992 1 82 GLU H 1 83 TYR H . . 3.610 2.745 2.619 2.827 . 0 0 "[ . 1 . 2]" 1
993 1 82 GLU HB2 1 83 TYR H . . 4.150 2.860 2.645 3.984 . 0 0 "[ . 1 . 2]" 1
994 1 82 GLU HB3 1 83 TYR H . . 4.150 3.462 2.646 3.696 . 0 0 "[ . 1 . 2]" 1
995 1 82 GLU QB 1 83 TYR H . . 3.520 2.688 2.550 2.934 . 0 0 "[ . 1 . 2]" 1
996 1 83 TYR H 1 83 TYR HB2 . . 3.430 2.681 2.549 2.821 . 0 0 "[ . 1 . 2]" 1
997 1 83 TYR H 1 83 TYR HB3 . . 3.430 2.356 2.186 2.461 . 0 0 "[ . 1 . 2]" 1
998 1 83 TYR H 1 83 TYR QB . . 3.000 2.208 2.112 2.269 . 0 0 "[ . 1 . 2]" 1
999 1 83 TYR H 1 83 TYR QD . . 4.380 4.159 4.015 4.219 . 0 0 "[ . 1 . 2]" 1
1000 1 83 TYR H 1 84 VAL H . . 3.520 2.804 2.682 2.941 . 0 0 "[ . 1 . 2]" 1
1001 1 83 TYR H 1 84 VAL MG2 . . 4.600 4.586 4.470 4.617 0.017 7 0 "[ . 1 . 2]" 1
1002 1 83 TYR HA 1 83 TYR QD . . 3.650 2.819 2.649 3.019 . 0 0 "[ . 1 . 2]" 1
1003 1 83 TYR HA 1 86 LYS QD . . 4.150 3.497 2.526 4.153 0.003 18 0 "[ . 1 . 2]" 1
1004 1 83 TYR HB2 1 84 VAL H . . 4.060 3.960 3.887 4.096 0.036 13 0 "[ . 1 . 2]" 1
1005 1 83 TYR HB3 1 84 VAL H . . 4.060 2.605 2.493 2.826 . 0 0 "[ . 1 . 2]" 1
1006 1 83 TYR QB 1 84 VAL H . . 3.430 2.571 2.465 2.778 . 0 0 "[ . 1 . 2]" 1
1007 1 83 TYR QB 1 84 VAL MG2 . . 4.190 3.569 3.407 3.895 . 0 0 "[ . 1 . 2]" 1
1008 1 83 TYR QD 1 84 VAL H . . 3.860 3.038 2.739 3.271 . 0 0 "[ . 1 . 2]" 1
1009 1 83 TYR QD 1 84 VAL HA . . 4.370 3.498 3.201 3.766 . 0 0 "[ . 1 . 2]" 1
1010 1 83 TYR QD 1 84 VAL MG2 . . 3.290 2.662 2.319 3.026 . 0 0 "[ . 1 . 2]" 1
1011 1 83 TYR QE 1 84 VAL MG2 . . 4.180 3.908 3.258 4.193 0.013 12 0 "[ . 1 . 2]" 1
1012 1 84 VAL H 1 84 VAL HB . . 3.460 2.319 2.246 2.391 . 0 0 "[ . 1 . 2]" 1
1013 1 84 VAL H 1 84 VAL MG2 . . 3.070 2.354 2.279 2.439 . 0 0 "[ . 1 . 2]" 1
1014 1 84 VAL H 1 85 GLY H . . 3.520 2.899 2.771 3.099 . 0 0 "[ . 1 . 2]" 1
1015 1 84 VAL H 1 86 LYS H . . 4.760 4.388 4.150 4.669 . 0 0 "[ . 1 . 2]" 1
1016 1 84 VAL HA 1 84 VAL MG1 . . 3.280 2.630 2.559 2.717 . 0 0 "[ . 1 . 2]" 1
1017 1 84 VAL HA 1 84 VAL MG2 . . 3.530 2.279 2.211 2.342 . 0 0 "[ . 1 . 2]" 1
1018 1 84 VAL HA 1 87 LYS H . . 4.450 3.540 3.163 4.045 . 0 0 "[ . 1 . 2]" 1
1019 1 84 VAL HA 1 87 LYS HB2 . . 4.160 2.952 2.235 3.841 . 0 0 "[ . 1 . 2]" 1
1020 1 84 VAL HA 1 87 LYS HB3 . . 4.160 3.275 2.290 4.232 0.072 16 0 "[ . 1 . 2]" 1
1021 1 84 VAL HA 1 87 LYS QD . . 4.290 3.340 2.485 4.321 0.031 7 0 "[ . 1 . 2]" 1
1022 1 84 VAL HA 1 87 LYS QG . . 4.360 4.045 2.070 4.403 0.043 19 0 "[ . 1 . 2]" 1
1023 1 84 VAL HB 1 85 GLY H . . 3.950 2.766 2.565 3.033 . 0 0 "[ . 1 . 2]" 1
1024 1 84 VAL MG1 1 85 GLY H . . 4.040 3.122 3.035 3.361 . 0 0 "[ . 1 . 2]" 1
1025 1 84 VAL MG1 1 85 GLY HA3 . . 4.020 4.064 4.050 4.091 0.071 5 0 "[ . 1 . 2]" 1
1026 1 84 VAL MG2 1 85 GLY H . . 4.410 4.095 3.993 4.243 . 0 0 "[ . 1 . 2]" 1
1027 1 85 GLY H 1 86 LYS H . . 3.620 2.814 2.383 2.981 . 0 0 "[ . 1 . 2]" 1
1028 1 86 LYS H 1 86 LYS HB2 . . 3.780 2.721 2.194 3.841 0.061 17 0 "[ . 1 . 2]" 1
1029 1 86 LYS H 1 86 LYS HB3 . . 3.780 3.516 2.607 3.792 0.012 13 0 "[ . 1 . 2]" 1
1030 1 86 LYS H 1 86 LYS HG2 . . 4.290 3.620 2.287 4.328 0.038 13 0 "[ . 1 . 2]" 1
1031 1 86 LYS H 1 86 LYS HG3 . . 4.290 3.022 2.306 4.035 . 0 0 "[ . 1 . 2]" 1
1032 1 86 LYS H 1 86 LYS QB . . 3.100 2.504 2.173 3.057 . 0 0 "[ . 1 . 2]" 1
1033 1 86 LYS H 1 86 LYS QG . . 3.530 2.724 2.237 3.575 0.045 7 0 "[ . 1 . 2]" 1
1034 1 86 LYS H 1 87 LYS H . . 3.360 2.401 2.003 2.751 . 0 0 "[ . 1 . 2]" 1
1035 1 86 LYS HA 1 86 LYS HG2 . . 4.030 3.029 2.422 3.865 . 0 0 "[ . 1 . 2]" 1
1036 1 86 LYS HA 1 86 LYS HG3 . . 4.030 3.028 2.366 3.812 . 0 0 "[ . 1 . 2]" 1
1037 1 86 LYS HA 1 86 LYS QG . . 3.420 2.610 2.328 3.383 . 0 0 "[ . 1 . 2]" 1
1038 1 86 LYS HB2 1 87 LYS H . . 4.570 3.408 2.451 4.460 . 0 0 "[ . 1 . 2]" 1
1039 1 86 LYS HB3 1 87 LYS H . . 4.570 4.023 3.355 4.545 . 0 0 "[ . 1 . 2]" 1
1040 1 86 LYS QB 1 86 LYS QE . . 4.210 3.299 2.025 3.881 . 0 0 "[ . 1 . 2]" 1
1041 1 87 LYS H 1 87 LYS HB2 . . 3.500 2.398 2.226 3.533 0.033 17 0 "[ . 1 . 2]" 1
1042 1 87 LYS H 1 87 LYS HB3 . . 3.500 2.733 2.323 3.562 0.062 20 0 "[ . 1 . 2]" 1
1043 1 87 LYS H 1 87 LYS QB . . 3.060 2.191 2.133 2.331 . 0 0 "[ . 1 . 2]" 1
1044 1 87 LYS H 1 87 LYS QG . . 4.170 3.659 2.352 4.077 . 0 0 "[ . 1 . 2]" 1
1045 1 87 LYS H 1 88 GLN H . . 3.830 2.932 2.719 3.882 0.052 10 0 "[ . 1 . 2]" 1
1046 1 87 LYS HA 1 87 LYS QD . . 4.050 3.828 2.231 4.146 0.096 17 0 "[ . 1 . 2]" 1
1047 1 87 LYS HA 1 87 LYS QG . . 3.660 2.471 2.259 3.362 . 0 0 "[ . 1 . 2]" 1
1048 1 87 LYS HB2 1 88 GLN H . . 4.490 3.943 2.996 4.454 . 0 0 "[ . 1 . 2]" 1
1049 1 87 LYS HB3 1 88 GLN H . . 4.490 3.218 2.563 4.447 . 0 0 "[ . 1 . 2]" 1
1050 1 87 LYS QB 1 88 GLN H . . 3.910 3.001 2.522 3.965 0.055 10 0 "[ . 1 . 2]" 1
1051 1 87 LYS QG 1 88 GLN H . . 4.830 4.033 2.861 4.549 . 0 0 "[ . 1 . 2]" 1
1052 1 88 GLN H 1 88 GLN HB2 . . 4.070 2.869 2.328 3.865 . 0 0 "[ . 1 . 2]" 1
1053 1 88 GLN H 1 88 GLN HB3 . . 4.070 3.315 2.435 4.071 0.001 15 0 "[ . 1 . 2]" 1
1054 1 88 GLN H 1 88 GLN QB . . 3.370 2.530 2.193 3.285 . 0 0 "[ . 1 . 2]" 1
1055 1 88 GLN H 1 88 GLN QG . . 3.980 2.683 2.132 4.038 0.058 4 0 "[ . 1 . 2]" 1
1056 1 89 LYS H 1 89 LYS QB . . 3.450 2.620 2.226 3.221 . 0 0 "[ . 1 . 2]" 1
1057 1 89 LYS H 1 89 LYS QG . . 4.820 3.099 2.030 4.239 . 0 0 "[ . 1 . 2]" 1
1058 1 89 LYS QG 1 90 GLY H . . 5.000 3.997 2.726 4.558 . 0 0 "[ . 1 . 2]" 1
1059 1 91 LYS H 1 91 LYS QB . . 3.580 2.543 2.145 3.206 . 0 0 "[ . 1 . 2]" 1
1060 1 91 LYS H 1 91 LYS QG . . 4.510 3.375 2.039 4.251 . 0 0 "[ . 1 . 2]" 1
1061 1 92 GLN HA 1 93 VAL H . . 3.360 2.866 2.182 3.469 0.109 8 0 "[ . 1 . 2]" 1
1062 1 92 GLN QB 1 93 VAL H . . 4.250 3.348 2.256 3.958 . 0 0 "[ . 1 . 2]" 1
1063 1 93 VAL H 1 93 VAL MG1 . . 4.440 2.757 2.150 3.984 . 0 0 "[ . 1 . 2]" 1
1064 1 93 VAL H 1 93 VAL MG2 . . 4.440 2.448 1.994 4.040 . 0 0 "[ . 1 . 2]" 1
1065 1 93 VAL H 1 93 VAL QG . . 3.900 2.121 1.905 2.821 . 0 0 "[ . 1 . 2]" 1
1066 1 93 VAL HA 1 94 LYS H . . 3.560 3.141 2.195 3.506 . 0 0 "[ . 1 . 2]" 1
1067 1 93 VAL HB 1 94 LYS H . . 4.860 3.905 2.437 4.470 . 0 0 "[ . 1 . 2]" 1
1068 1 93 VAL MG1 1 94 LYS H . . 5.500 3.922 2.415 4.413 . 0 0 "[ . 1 . 2]" 1
1069 1 93 VAL MG2 1 94 LYS H . . 5.500 3.341 2.323 4.371 . 0 0 "[ . 1 . 2]" 1
1070 1 93 VAL QG 1 94 LYS H . . 4.740 2.982 2.303 3.824 . 0 0 "[ . 1 . 2]" 1
1071 1 97 PRO QB 1 98 SER H . . 4.100 3.236 2.599 3.866 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 75
_Distance_constraint_stats_list.Viol_total 56.862
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0379
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 46 TRP 1.685 0.074 12 0 "[ . 1 . 2]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ASP 0.182 0.039 19 0 "[ . 1 . 2]"
2 1 7MG 2.637 0.083 18 0 "[ . 1 . 2]"
3 1 GDP 0.977 0.098 7 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 46 TRP HB2 2 1 7MG H1' . . 5.000 4.565 4.250 4.913 . 0 0 "[ . 1 . 2]" 2
2 1 46 TRP HB3 2 1 7MG H1' . . 5.000 3.280 2.993 3.663 . 0 0 "[ . 1 . 2]" 2
3 1 46 TRP HB2 2 1 7MG H4' . . 5.000 3.353 2.885 3.542 . 0 0 "[ . 1 . 2]" 2
4 1 46 TRP HB3 2 1 7MG H4' . . 5.000 3.170 2.820 3.426 . 0 0 "[ . 1 . 2]" 2
5 1 46 TRP HE3 2 1 7MG H1' . . 4.000 2.801 2.578 3.123 . 0 0 "[ . 1 . 2]" 2
6 1 46 TRP HE3 2 1 7MG H4' . . 5.000 5.006 4.756 5.056 0.056 9 0 "[ . 1 . 2]" 2
7 1 46 TRP HD1 2 1 7MG H4' . . 5.000 5.055 5.035 5.074 0.074 12 0 "[ . 1 . 2]" 2
8 1 48 ASP HA 2 1 7MG H1' . . 5.000 4.598 4.137 4.900 . 0 0 "[ . 1 . 2]" 2
9 1 49 ASP HA 2 1 7MG H1' . . 3.000 2.843 2.276 3.039 0.039 19 0 "[ . 1 . 2]" 2
10 2 1 7MG H1' 2 1 7MG H2' . . 5.000 2.728 2.694 2.758 . 0 0 "[ . 1 . 2]" 2
11 2 1 7MG H1' 2 1 7MG H3' . . 5.000 3.803 3.773 3.870 . 0 0 "[ . 1 . 2]" 2
12 2 1 7MG H1' 2 1 7MG H4' . . 5.000 3.413 3.323 3.572 . 0 0 "[ . 1 . 2]" 2
13 3 1 GDP H1' 3 1 GDP H8 . . 5.000 3.889 3.835 3.921 . 0 0 "[ . 1 . 2]" 2
14 3 1 GDP H2' 3 1 GDP H8 . . 3.000 2.533 2.122 2.853 . 0 0 "[ . 1 . 2]" 2
15 3 1 GDP H3' 3 1 GDP H8 . . 5.000 4.531 4.010 4.772 . 0 0 "[ . 1 . 2]" 2
16 3 1 GDP H4' 3 1 GDP H8 . . 5.000 4.769 4.386 5.015 0.015 16 0 "[ . 1 . 2]" 2
17 3 1 GDP H5' 3 1 GDP H8 . . 4.000 3.067 2.181 4.038 0.038 14 0 "[ . 1 . 2]" 2
18 3 1 GDP H5'' 3 1 GDP H8 . . 4.000 3.574 2.326 4.098 0.098 7 0 "[ . 1 . 2]" 2
19 3 1 GDP H1' 3 1 GDP H2' . . 4.000 3.029 2.960 3.044 . 0 0 "[ . 1 . 2]" 2
20 3 1 GDP H1' 3 1 GDP H3' . . 5.000 3.808 3.711 4.036 . 0 0 "[ . 1 . 2]" 2
21 3 1 GDP H1' 3 1 GDP H4' . . 4.000 3.368 3.107 3.831 . 0 0 "[ . 1 . 2]" 2
22 2 1 7MG H3' 3 1 GDP H1' . . 4.000 3.149 2.345 4.042 0.042 15 0 "[ . 1 . 2]" 2
23 2 1 7MG H2' 3 1 GDP H1' . . 5.000 3.164 2.072 4.670 . 0 0 "[ . 1 . 2]" 2
24 2 1 7MG H3' 3 1 GDP H8 . . 5.000 4.820 3.001 5.083 0.083 18 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 72
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 14.587
_Distance_constraint_stats_list.Viol_max 0.068
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0187
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.329 0.068 14 0 "[ . 1 . 2]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 SER 0.011 0.011 19 0 "[ . 1 . 2]"
1 31 ASP 0.012 0.012 14 0 "[ . 1 . 2]"
1 32 LEU 0.680 0.068 14 0 "[ . 1 . 2]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLN 0.011 0.011 19 0 "[ . 1 . 2]"
1 35 LEU 0.012 0.012 14 0 "[ . 1 . 2]"
1 36 PHE 0.350 0.045 11 0 "[ . 1 . 2]"
1 43 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 VAL 0.020 0.008 10 0 "[ . 1 . 2]"
1 63 GLN 0.007 0.007 12 0 "[ . 1 . 2]"
1 64 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 VAL 0.020 0.008 10 0 "[ . 1 . 2]"
1 67 ASN 0.007 0.007 12 0 "[ . 1 . 2]"
1 68 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 GLN 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 19 LEU H 1 54 VAL O . . 2.200 1.862 1.811 1.932 . 0 0 "[ . 1 . 2]" 3
2 1 19 LEU H 1 54 VAL C . . 3.500 2.933 2.873 3.012 . 0 0 "[ . 1 . 2]" 3
3 1 19 LEU N 1 54 VAL O . . 3.300 2.857 2.789 2.915 . 0 0 "[ . 1 . 2]" 3
4 1 19 LEU N 1 54 VAL C . . 4.600 3.934 3.872 3.997 . 0 0 "[ . 1 . 2]" 3
5 1 19 LEU O 1 54 VAL H . . 2.200 1.934 1.909 2.010 . 0 0 "[ . 1 . 2]" 3
6 1 19 LEU C 1 54 VAL H . . 3.500 2.903 2.857 2.967 . 0 0 "[ . 1 . 2]" 3
7 1 19 LEU O 1 54 VAL N . . 3.300 2.922 2.895 2.993 . 0 0 "[ . 1 . 2]" 3
8 1 19 LEU C 1 54 VAL N . . 4.600 3.889 3.836 3.945 . 0 0 "[ . 1 . 2]" 3
9 1 20 HIS H 1 78 GLN O . . 2.200 1.819 1.802 1.850 . 0 0 "[ . 1 . 2]" 3
10 1 20 HIS H 1 78 GLN C . . 3.500 2.983 2.857 3.035 . 0 0 "[ . 1 . 2]" 3
11 1 20 HIS N 1 78 GLN O . . 3.300 2.817 2.790 2.848 . 0 0 "[ . 1 . 2]" 3
12 1 20 HIS N 1 78 GLN C . . 4.600 3.957 3.806 4.014 . 0 0 "[ . 1 . 2]" 3
13 1 20 HIS O 1 78 GLN H . . 2.200 1.960 1.884 2.007 . 0 0 "[ . 1 . 2]" 3
14 1 20 HIS C 1 78 GLN H . . 3.500 3.150 3.041 3.195 . 0 0 "[ . 1 . 2]" 3
15 1 20 HIS O 1 78 GLN N . . 3.300 2.935 2.853 2.990 . 0 0 "[ . 1 . 2]" 3
16 1 20 HIS C 1 78 GLN N . . 4.600 4.124 3.985 4.180 . 0 0 "[ . 1 . 2]" 3
17 1 22 THR H 1 76 ARG O . . 2.200 1.936 1.891 2.003 . 0 0 "[ . 1 . 2]" 3
18 1 22 THR H 1 76 ARG C . . 3.500 3.066 2.991 3.125 . 0 0 "[ . 1 . 2]" 3
19 1 22 THR N 1 76 ARG O . . 3.300 2.938 2.890 3.000 . 0 0 "[ . 1 . 2]" 3
20 1 22 THR N 1 76 ARG C . . 4.600 4.063 3.992 4.132 . 0 0 "[ . 1 . 2]" 3
21 1 45 SER H 1 53 PHE O . . 2.200 1.946 1.860 2.050 . 0 0 "[ . 1 . 2]" 3
22 1 45 SER H 1 53 PHE C . . 3.500 3.063 3.028 3.121 . 0 0 "[ . 1 . 2]" 3
23 1 45 SER N 1 53 PHE O . . 3.300 2.952 2.853 3.043 . 0 0 "[ . 1 . 2]" 3
24 1 45 SER N 1 53 PHE C . . 4.600 4.051 3.970 4.102 . 0 0 "[ . 1 . 2]" 3
25 1 28 LYS O 1 32 LEU H . . 2.200 2.204 2.036 2.268 0.068 14 0 "[ . 1 . 2]" 3
26 1 28 LYS C 1 32 LEU H . . 3.500 3.318 3.194 3.351 . 0 0 "[ . 1 . 2]" 3
27 1 28 LYS O 1 32 LEU N . . 3.300 3.100 2.981 3.153 . 0 0 "[ . 1 . 2]" 3
28 1 28 LYS C 1 32 LEU N . . 4.600 4.272 4.176 4.324 . 0 0 "[ . 1 . 2]" 3
29 1 29 THR O 1 33 TYR H . . 2.200 1.894 1.851 1.955 . 0 0 "[ . 1 . 2]" 3
30 1 29 THR C 1 33 TYR H . . 3.500 3.026 2.979 3.098 . 0 0 "[ . 1 . 2]" 3
31 1 29 THR O 1 33 TYR N . . 3.300 2.880 2.830 2.945 . 0 0 "[ . 1 . 2]" 3
32 1 29 THR C 1 33 TYR N . . 4.600 4.028 3.975 4.099 . 0 0 "[ . 1 . 2]" 3
33 1 30 SER O 1 34 GLN H . . 2.200 1.990 1.906 2.211 0.011 19 0 "[ . 1 . 2]" 3
34 1 30 SER C 1 34 GLN H . . 3.500 3.081 3.026 3.244 . 0 0 "[ . 1 . 2]" 3
35 1 30 SER O 1 34 GLN N . . 3.300 2.956 2.891 3.162 . 0 0 "[ . 1 . 2]" 3
36 1 30 SER C 1 34 GLN N . . 4.600 4.083 4.037 4.236 . 0 0 "[ . 1 . 2]" 3
37 1 31 ASP O 1 35 LEU H . . 2.200 2.088 1.997 2.212 0.012 14 0 "[ . 1 . 2]" 3
38 1 31 ASP C 1 35 LEU H . . 3.500 3.085 3.015 3.164 . 0 0 "[ . 1 . 2]" 3
39 1 31 ASP O 1 35 LEU N . . 3.300 2.962 2.901 3.044 . 0 0 "[ . 1 . 2]" 3
40 1 31 ASP C 1 35 LEU N . . 4.600 4.038 3.986 4.101 . 0 0 "[ . 1 . 2]" 3
41 1 32 LEU O 1 36 PHE H . . 2.200 2.202 2.053 2.245 0.045 11 0 "[ . 1 . 2]" 3
42 1 32 LEU C 1 36 PHE H . . 3.500 3.336 3.227 3.375 . 0 0 "[ . 1 . 2]" 3
43 1 32 LEU O 1 36 PHE N . . 3.300 3.128 3.017 3.183 . 0 0 "[ . 1 . 2]" 3
44 1 32 LEU C 1 36 PHE N . . 4.600 4.303 4.190 4.355 . 0 0 "[ . 1 . 2]" 3
45 1 61 GLN O 1 65 ALA H . . 2.200 2.019 1.912 2.197 . 0 0 "[ . 1 . 2]" 3
46 1 61 GLN C 1 65 ALA H . . 3.500 3.176 3.046 3.359 . 0 0 "[ . 1 . 2]" 3
47 1 61 GLN O 1 65 ALA N . . 3.300 3.018 2.911 3.189 . 0 0 "[ . 1 . 2]" 3
48 1 61 GLN C 1 65 ALA N . . 4.600 4.183 4.055 4.359 . 0 0 "[ . 1 . 2]" 3
49 1 62 VAL O 1 66 VAL H . . 2.200 2.074 1.936 2.208 0.008 10 0 "[ . 1 . 2]" 3
50 1 62 VAL C 1 66 VAL H . . 3.500 3.219 3.116 3.330 . 0 0 "[ . 1 . 2]" 3
51 1 62 VAL O 1 66 VAL N . . 3.300 3.055 2.921 3.181 . 0 0 "[ . 1 . 2]" 3
52 1 62 VAL C 1 66 VAL N . . 4.600 4.224 4.119 4.338 . 0 0 "[ . 1 . 2]" 3
53 1 63 GLN O 1 67 ASN H . . 2.200 2.051 1.932 2.207 0.007 12 0 "[ . 1 . 2]" 3
54 1 63 GLN C 1 67 ASN H . . 3.500 3.134 3.069 3.252 . 0 0 "[ . 1 . 2]" 3
55 1 63 GLN O 1 67 ASN N . . 3.300 2.996 2.915 3.106 . 0 0 "[ . 1 . 2]" 3
56 1 63 GLN C 1 67 ASN N . . 4.600 4.124 4.046 4.219 . 0 0 "[ . 1 . 2]" 3
57 1 45 SER O 1 53 PHE H . . 2.200 1.838 1.791 1.877 . 0 0 "[ . 1 . 2]" 3
58 1 45 SER C 1 53 PHE H . . 3.500 2.919 2.867 2.988 . 0 0 "[ . 1 . 2]" 3
59 1 45 SER O 1 53 PHE N . . 3.300 2.845 2.800 2.882 . 0 0 "[ . 1 . 2]" 3
60 1 45 SER C 1 53 PHE N . . 4.600 3.888 3.852 3.938 . 0 0 "[ . 1 . 2]" 3
61 1 43 GLN O 1 55 SER H . . 2.200 1.920 1.854 1.986 . 0 0 "[ . 1 . 2]" 3
62 1 43 GLN C 1 55 SER H . . 3.500 3.025 2.944 3.113 . 0 0 "[ . 1 . 2]" 3
63 1 43 GLN O 1 55 SER N . . 3.300 2.878 2.825 2.941 . 0 0 "[ . 1 . 2]" 3
64 1 43 GLN C 1 55 SER N . . 4.600 3.997 3.929 4.052 . 0 0 "[ . 1 . 2]" 3
65 1 22 THR O 1 76 ARG H . . 2.200 2.029 1.945 2.139 . 0 0 "[ . 1 . 2]" 3
66 1 22 THR C 1 76 ARG H . . 3.500 3.187 3.116 3.275 . 0 0 "[ . 1 . 2]" 3
67 1 22 THR O 1 76 ARG N . . 3.300 2.935 2.863 3.052 . 0 0 "[ . 1 . 2]" 3
68 1 22 THR C 1 76 ARG N . . 4.600 4.094 4.034 4.197 . 0 0 "[ . 1 . 2]" 3
69 1 64 ILE O 1 68 THR H . . 2.200 1.967 1.910 2.157 . 0 0 "[ . 1 . 2]" 3
70 1 64 ILE C 1 68 THR H . . 3.500 3.129 3.070 3.271 . 0 0 "[ . 1 . 2]" 3
71 1 64 ILE O 1 68 THR N . . 3.300 2.937 2.903 3.055 . 0 0 "[ . 1 . 2]" 3
72 1 64 ILE C 1 68 THR N . . 4.600 4.124 4.080 4.224 . 0 0 "[ . 1 . 2]" 3
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