NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639943 |
6qkq   |
34359 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qkq
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 472
_Distance_constraint_stats_list.Viol_count 546
_Distance_constraint_stats_list.Viol_total 444.880
_Distance_constraint_stats_list.Viol_max 0.234
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0407
_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 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.418 0.102 2 0 "[ . 1 . 2]"
1 11 ARG 0.418 0.102 2 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 2.048 0.145 5 0 "[ . 1 . 2]"
1 14 ILE 3.898 0.145 5 0 "[ . 1 . 2]"
1 15 ASP 1.495 0.133 9 0 "[ . 1 . 2]"
1 16 ARG 1.352 0.234 7 0 "[ . 1 . 2]"
1 17 GLU 1.187 0.234 7 0 "[ . 1 . 2]"
1 18 GLN 0.702 0.101 7 0 "[ . 1 . 2]"
1 19 SER 0.604 0.101 7 0 "[ . 1 . 2]"
1 20 ALA 0.032 0.013 1 0 "[ . 1 . 2]"
1 21 ALA 0.080 0.032 17 0 "[ . 1 . 2]"
1 22 ILE 0.879 0.063 5 0 "[ . 1 . 2]"
1 23 ARG 0.119 0.030 12 0 "[ . 1 . 2]"
1 24 GLU 1.096 0.079 19 0 "[ . 1 . 2]"
1 25 TRP 2.241 0.070 5 0 "[ . 1 . 2]"
1 26 ALA 2.535 0.079 19 0 "[ . 1 . 2]"
1 27 ARG 0.209 0.084 4 0 "[ . 1 . 2]"
1 28 ARG 0.417 0.130 19 0 "[ . 1 . 2]"
1 29 ASN 2.309 0.130 19 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 1.512 0.117 2 0 "[ . 1 . 2]"
1 32 ASN 0.060 0.045 14 0 "[ . 1 . 2]"
1 33 VAL 0.156 0.045 14 0 "[ . 1 . 2]"
1 34 SER 0.202 0.068 1 0 "[ . 1 . 2]"
1 35 THR 0.202 0.068 1 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.060 0.060 14 0 "[ . 1 . 2]"
1 38 ARG 0.459 0.158 11 0 "[ . 1 . 2]"
1 39 ILE 1.580 0.158 11 0 "[ . 1 . 2]"
1 40 PRO 2.514 0.171 3 0 "[ . 1 . 2]"
1 41 ALA 1.028 0.100 3 0 "[ . 1 . 2]"
1 42 ASP 0.515 0.189 4 0 "[ . 1 . 2]"
1 43 VAL 5.586 0.189 4 0 "[ . 1 . 2]"
1 44 ILE 1.985 0.121 10 0 "[ . 1 . 2]"
1 45 ASP 2.125 0.076 11 0 "[ . 1 . 2]"
1 46 ALA 1.074 0.072 1 0 "[ . 1 . 2]"
1 47 TYR 0.852 0.049 18 0 "[ . 1 . 2]"
1 48 HIS 1.467 0.076 11 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ASP 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 9 ARG HA 1 9 ARG QG 3.620 . 3.620 2.805 2.355 3.570 . 0 0 "[ . 1 . 2]" 1
2 1 10 GLY QA 1 11 ARG QB 4.670 . 4.670 4.192 3.894 4.513 . 0 0 "[ . 1 . 2]" 1
3 1 10 GLY QA 1 11 ARG QG 4.200 . 4.200 3.643 3.222 4.136 . 0 0 "[ . 1 . 2]" 1
4 1 10 GLY H 1 11 ARG HA 4.780 . 4.780 4.569 3.851 4.882 0.102 2 0 "[ . 1 . 2]" 1
5 1 11 ARG HA 1 11 ARG QD 4.620 . 4.620 3.552 2.007 4.265 . 0 0 "[ . 1 . 2]" 1
6 1 11 ARG HA 1 11 ARG HD3 5.370 . 5.370 4.123 2.048 4.851 . 0 0 "[ . 1 . 2]" 1
7 1 11 ARG HA 1 11 ARG HD2 5.370 . 5.370 4.099 2.078 4.870 . 0 0 "[ . 1 . 2]" 1
8 1 11 ARG HA 1 11 ARG QG 3.740 . 3.740 2.582 2.297 3.024 . 0 0 "[ . 1 . 2]" 1
9 1 11 ARG H 1 11 ARG QG 4.830 . 4.830 2.726 2.228 3.251 . 0 0 "[ . 1 . 2]" 1
10 1 12 GLY QA 1 13 ALA MB 4.400 . 4.400 3.790 3.510 4.161 . 0 0 "[ . 1 . 2]" 1
11 1 13 ALA HA 1 14 ILE MD 4.750 . 4.750 4.367 2.866 4.833 0.083 18 0 "[ . 1 . 2]" 1
12 1 13 ALA HA 1 14 ILE QG 4.800 . 4.800 3.690 3.085 4.819 0.019 15 0 "[ . 1 . 2]" 1
13 1 13 ALA HA 1 14 ILE MG 5.500 . 5.500 5.436 5.278 5.643 0.143 10 0 "[ . 1 . 2]" 1
14 1 13 ALA HA 1 14 ILE H 3.040 . 3.040 2.298 2.061 2.816 . 0 0 "[ . 1 . 2]" 1
15 1 13 ALA MB 1 14 ILE MD 5.250 . 5.250 4.814 3.038 5.395 0.145 5 0 "[ . 1 . 2]" 1
16 1 13 ALA MB 1 14 ILE H 3.530 . 3.530 2.912 1.898 3.551 0.021 20 0 "[ . 1 . 2]" 1
17 1 13 ALA H 1 13 ALA MB 3.560 . 3.560 2.465 2.261 2.957 . 0 0 "[ . 1 . 2]" 1
18 1 13 ALA H 1 14 ILE HA 4.590 . 4.590 4.617 4.415 4.691 0.101 8 0 "[ . 1 . 2]" 1
19 1 14 ILE HA 1 14 ILE MD 4.090 . 4.090 3.319 2.015 3.964 . 0 0 "[ . 1 . 2]" 1
20 1 14 ILE HA 1 14 ILE QG 3.580 . 3.580 2.590 2.387 3.068 . 0 0 "[ . 1 . 2]" 1
21 1 14 ILE HA 1 14 ILE MG 3.140 . 3.140 2.400 2.214 2.581 . 0 0 "[ . 1 . 2]" 1
22 1 14 ILE HA 1 15 ASP H 2.980 . 2.980 2.163 1.937 2.412 . 0 0 "[ . 1 . 2]" 1
23 1 14 ILE HB 1 14 ILE MD 3.570 . 3.570 2.600 2.280 3.244 . 0 0 "[ . 1 . 2]" 1
24 1 14 ILE HB 1 15 ASP H 4.050 . 4.050 4.020 3.658 4.183 0.133 9 0 "[ . 1 . 2]" 1
25 1 14 ILE QG 1 15 ASP H 4.420 . 4.420 4.243 3.934 4.520 0.100 11 0 "[ . 1 . 2]" 1
26 1 14 ILE HG13 1 15 ASP H 5.210 . 5.210 4.898 4.091 5.246 0.036 12 0 "[ . 1 . 2]" 1
27 1 14 ILE HG12 1 15 ASP H 5.210 . 5.210 4.725 4.226 5.259 0.049 16 0 "[ . 1 . 2]" 1
28 1 14 ILE MD 1 14 ILE MG 3.340 . 3.340 2.216 1.936 3.260 . 0 0 "[ . 1 . 2]" 1
29 1 14 ILE MG 1 15 ASP HA 4.430 . 4.430 3.896 3.189 4.190 . 0 0 "[ . 1 . 2]" 1
30 1 14 ILE MG 1 15 ASP H 3.740 . 3.740 2.568 2.004 3.093 . 0 0 "[ . 1 . 2]" 1
31 1 14 ILE H 1 14 ILE HB 3.320 . 3.320 2.527 2.423 2.794 . 0 0 "[ . 1 . 2]" 1
32 1 14 ILE H 1 14 ILE QG 3.470 . 3.470 2.482 1.911 3.396 . 0 0 "[ . 1 . 2]" 1
33 1 14 ILE H 1 14 ILE HG13 3.990 . 3.990 2.887 1.921 3.998 0.008 11 0 "[ . 1 . 2]" 1
34 1 14 ILE H 1 14 ILE HG12 3.990 . 3.990 3.399 2.077 4.015 0.025 16 0 "[ . 1 . 2]" 1
35 1 14 ILE H 1 14 ILE MG 3.760 . 3.760 3.774 3.697 3.850 0.090 2 0 "[ . 1 . 2]" 1
36 1 14 ILE H 1 15 ASP H 4.800 . 4.800 4.347 4.006 4.568 . 0 0 "[ . 1 . 2]" 1
37 1 15 ASP HA 1 16 ARG QB 4.850 . 4.850 4.309 3.946 4.926 0.076 15 0 "[ . 1 . 2]" 1
38 1 15 ASP HA 1 16 ARG H 3.520 . 3.520 2.220 1.990 3.517 . 0 0 "[ . 1 . 2]" 1
39 1 15 ASP QB 1 16 ARG H 3.870 . 3.870 3.584 2.294 3.895 0.025 14 0 "[ . 1 . 2]" 1
40 1 15 ASP HB3 1 16 ARG H 4.600 . 4.600 3.995 2.316 4.385 . 0 0 "[ . 1 . 2]" 1
41 1 15 ASP HB2 1 16 ARG H 4.600 . 4.600 4.150 3.219 4.459 . 0 0 "[ . 1 . 2]" 1
42 1 15 ASP H 1 15 ASP HB3 3.680 . 3.680 2.803 2.398 3.667 . 0 0 "[ . 1 . 2]" 1
43 1 15 ASP H 1 15 ASP HB2 3.680 . 3.680 2.903 2.385 3.648 . 0 0 "[ . 1 . 2]" 1
44 1 16 ARG HA 1 16 ARG QG 3.320 . 3.320 2.685 2.212 3.350 0.030 19 0 "[ . 1 . 2]" 1
45 1 16 ARG HA 1 17 GLU H 3.620 . 3.620 2.937 2.106 3.551 . 0 0 "[ . 1 . 2]" 1
46 1 16 ARG QB 1 16 ARG QD 3.140 . 3.140 2.292 2.030 2.941 . 0 0 "[ . 1 . 2]" 1
47 1 16 ARG QB 1 17 GLU QB 4.200 . 4.200 3.589 2.827 4.396 0.196 15 0 "[ . 1 . 2]" 1
48 1 16 ARG QB 1 17 GLU H 3.340 . 3.340 2.419 1.783 3.331 0.017 7 0 "[ . 1 . 2]" 1
49 1 16 ARG QG 1 17 GLU QB 4.550 . 4.550 3.746 2.767 4.784 0.234 7 0 "[ . 1 . 2]" 1
50 1 16 ARG QG 1 17 GLU H 4.270 . 4.270 3.223 1.808 4.144 . 0 0 "[ . 1 . 2]" 1
51 1 16 ARG H 1 16 ARG QG 4.540 . 4.540 3.737 2.436 4.518 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLU H 1 17 GLU QB 2.980 . 2.980 2.352 2.010 2.994 0.014 4 0 "[ . 1 . 2]" 1
53 1 17 GLU H 1 17 GLU QG 4.450 . 4.450 4.004 3.816 4.336 . 0 0 "[ . 1 . 2]" 1
54 1 17 GLU H 1 18 GLN H 4.700 . 4.700 3.519 2.032 4.376 . 0 0 "[ . 1 . 2]" 1
55 1 18 GLN HA 1 18 GLN HG3 3.840 . 3.840 3.249 2.546 3.768 . 0 0 "[ . 1 . 2]" 1
56 1 18 GLN HA 1 18 GLN HG2 3.840 . 3.840 2.791 2.401 3.741 . 0 0 "[ . 1 . 2]" 1
57 1 18 GLN QB 1 18 GLN QE 3.900 . 3.900 3.134 2.643 3.740 . 0 0 "[ . 1 . 2]" 1
58 1 18 GLN QB 1 19 SER H 3.700 . 3.700 3.546 2.763 3.801 0.101 7 0 "[ . 1 . 2]" 1
59 1 18 GLN QB 1 21 ALA MB 4.430 . 4.430 2.493 1.919 3.840 . 0 0 "[ . 1 . 2]" 1
60 1 18 GLN QB 1 22 ILE MD 4.190 . 4.190 3.713 2.061 4.253 0.063 5 0 "[ . 1 . 2]" 1
61 1 18 GLN QB 1 22 ILE QG 4.680 . 4.680 3.252 2.278 3.755 . 0 0 "[ . 1 . 2]" 1
62 1 18 GLN QG 1 21 ALA MB 5.020 . 5.020 3.606 2.815 4.708 . 0 0 "[ . 1 . 2]" 1
63 1 18 GLN H 1 18 GLN QB 2.980 . 2.980 2.475 2.202 2.694 . 0 0 "[ . 1 . 2]" 1
64 1 18 GLN H 1 18 GLN HG3 4.200 . 4.200 3.251 2.274 4.237 0.037 20 0 "[ . 1 . 2]" 1
65 1 18 GLN H 1 18 GLN HG2 4.200 . 4.200 3.512 2.452 4.139 . 0 0 "[ . 1 . 2]" 1
66 1 18 GLN H 1 19 SER H 4.660 . 4.660 3.747 2.029 4.399 . 0 0 "[ . 1 . 2]" 1
67 1 19 SER HA 1 22 ILE HB 3.770 . 3.770 2.868 2.429 3.189 . 0 0 "[ . 1 . 2]" 1
68 1 19 SER HA 1 22 ILE MD 3.860 . 3.860 2.269 2.034 2.848 . 0 0 "[ . 1 . 2]" 1
69 1 19 SER HA 1 22 ILE QG 4.760 . 4.760 2.861 2.285 3.412 . 0 0 "[ . 1 . 2]" 1
70 1 19 SER HA 1 22 ILE MG 4.760 . 4.760 4.121 3.833 4.391 . 0 0 "[ . 1 . 2]" 1
71 1 19 SER HA 1 22 ILE H 3.600 . 3.600 3.391 3.065 3.598 . 0 0 "[ . 1 . 2]" 1
72 1 19 SER HA 1 39 ILE MD 4.170 . 4.170 3.132 2.084 4.221 0.051 14 0 "[ . 1 . 2]" 1
73 1 19 SER QB 1 22 ILE HB 5.240 . 5.240 4.254 3.857 4.567 . 0 0 "[ . 1 . 2]" 1
74 1 19 SER QB 1 39 ILE MD 3.280 . 3.280 2.380 1.961 2.890 . 0 0 "[ . 1 . 2]" 1
75 1 19 SER QB 1 39 ILE QG 5.180 . 5.180 3.769 2.227 4.559 . 0 0 "[ . 1 . 2]" 1
76 1 19 SER HB3 1 22 ILE MD 4.900 . 4.900 3.845 3.210 4.584 . 0 0 "[ . 1 . 2]" 1
77 1 19 SER HB3 1 39 ILE MD 3.940 . 3.940 2.994 1.980 3.995 0.055 10 0 "[ . 1 . 2]" 1
78 1 19 SER HB2 1 22 ILE MD 4.900 . 4.900 4.474 3.801 4.920 0.020 17 0 "[ . 1 . 2]" 1
79 1 19 SER HB2 1 39 ILE MD 3.940 . 3.940 2.942 2.176 3.955 0.015 1 0 "[ . 1 . 2]" 1
80 1 19 SER H 1 19 SER QB 3.620 . 3.620 2.825 2.451 3.323 . 0 0 "[ . 1 . 2]" 1
81 1 19 SER H 1 20 ALA H 4.670 . 4.670 2.401 1.793 3.035 0.007 20 0 "[ . 1 . 2]" 1
82 1 20 ALA HA 1 23 ARG QD 4.000 . 4.000 2.646 1.897 4.013 0.013 1 0 "[ . 1 . 2]" 1
83 1 20 ALA HA 1 23 ARG QG 3.730 . 3.730 3.031 2.460 3.632 . 0 0 "[ . 1 . 2]" 1
84 1 20 ALA HA 1 23 ARG H 3.600 . 3.600 3.372 3.124 3.610 0.010 1 0 "[ . 1 . 2]" 1
85 1 20 ALA HA 1 39 ILE MD 4.940 . 4.940 4.176 3.613 4.771 . 0 0 "[ . 1 . 2]" 1
86 1 20 ALA H 1 20 ALA MB 3.380 . 3.380 2.246 2.218 2.299 . 0 0 "[ . 1 . 2]" 1
87 1 20 ALA H 1 21 ALA H 4.660 . 4.660 2.595 2.356 2.850 . 0 0 "[ . 1 . 2]" 1
88 1 21 ALA HA 1 24 GLU QB 3.490 . 3.490 2.622 2.416 2.858 . 0 0 "[ . 1 . 2]" 1
89 1 21 ALA HA 1 24 GLU QG 4.470 . 4.470 3.038 2.483 3.846 . 0 0 "[ . 1 . 2]" 1
90 1 21 ALA HA 1 24 GLU H 3.460 . 3.460 3.336 3.179 3.492 0.032 17 0 "[ . 1 . 2]" 1
91 1 21 ALA MB 1 22 ILE H 3.160 . 3.160 2.619 2.460 2.742 . 0 0 "[ . 1 . 2]" 1
92 1 21 ALA MB 1 24 GLU QB 4.860 . 4.860 3.899 3.593 4.204 . 0 0 "[ . 1 . 2]" 1
93 1 21 ALA MB 1 24 GLU QG 5.340 . 5.340 4.361 3.813 5.104 . 0 0 "[ . 1 . 2]" 1
94 1 21 ALA MB 1 24 GLU H 4.680 . 4.680 4.550 4.428 4.653 . 0 0 "[ . 1 . 2]" 1
95 1 21 ALA MB 1 25 TRP H 4.700 . 4.700 4.375 4.214 4.625 . 0 0 "[ . 1 . 2]" 1
96 1 21 ALA H 1 21 ALA MB 2.790 . 2.790 2.234 2.199 2.263 . 0 0 "[ . 1 . 2]" 1
97 1 21 ALA H 1 22 ILE H 3.550 . 3.550 2.638 2.553 2.720 . 0 0 "[ . 1 . 2]" 1
98 1 21 ALA H 1 24 GLU QB 5.180 . 5.180 5.050 4.852 5.200 0.020 12 0 "[ . 1 . 2]" 1
99 1 22 ILE HA 1 22 ILE MD 4.510 . 4.510 3.853 3.822 3.876 . 0 0 "[ . 1 . 2]" 1
100 1 22 ILE HA 1 22 ILE QG 3.720 . 3.720 2.428 2.385 2.468 . 0 0 "[ . 1 . 2]" 1
101 1 22 ILE HA 1 25 TRP QB 3.710 . 3.710 2.506 2.327 2.792 . 0 0 "[ . 1 . 2]" 1
102 1 22 ILE HA 1 25 TRP HB3 4.340 . 4.340 2.556 2.365 2.864 . 0 0 "[ . 1 . 2]" 1
103 1 22 ILE HA 1 25 TRP HB2 4.340 . 4.340 3.618 3.395 3.915 . 0 0 "[ . 1 . 2]" 1
104 1 22 ILE HA 1 25 TRP HE3 4.660 . 4.660 3.706 3.451 4.067 . 0 0 "[ . 1 . 2]" 1
105 1 22 ILE HA 1 25 TRP H 3.600 . 3.600 3.511 3.422 3.608 0.008 1 0 "[ . 1 . 2]" 1
106 1 22 ILE HA 1 44 ILE HA 5.500 . 5.500 5.326 5.124 5.525 0.025 20 0 "[ . 1 . 2]" 1
107 1 22 ILE HA 1 47 TYR QD 5.110 . 5.110 2.895 2.716 3.244 . 0 0 "[ . 1 . 2]" 1
108 1 22 ILE HA 1 47 TYR QE 4.220 . 4.220 3.157 2.973 3.430 . 0 0 "[ . 1 . 2]" 1
109 1 22 ILE HB 1 22 ILE MD 3.640 . 3.640 2.463 2.420 2.519 . 0 0 "[ . 1 . 2]" 1
110 1 22 ILE HB 1 23 ARG H 3.440 . 3.440 2.596 2.488 2.773 . 0 0 "[ . 1 . 2]" 1
111 1 22 ILE HB 1 47 TYR QE 5.500 . 5.500 5.435 5.296 5.549 0.049 18 0 "[ . 1 . 2]" 1
112 1 22 ILE MD 1 44 ILE HA 4.370 . 4.370 2.614 2.290 3.035 . 0 0 "[ . 1 . 2]" 1
113 1 22 ILE MD 1 44 ILE MD 3.520 . 3.520 3.131 2.748 3.390 . 0 0 "[ . 1 . 2]" 1
114 1 22 ILE MD 1 44 ILE QG 4.120 . 4.120 2.211 1.941 2.460 . 0 0 "[ . 1 . 2]" 1
115 1 22 ILE MD 1 44 ILE MG 3.470 . 3.470 2.101 1.860 2.264 . 0 0 "[ . 1 . 2]" 1
116 1 22 ILE MD 1 47 TYR QB 4.470 . 4.470 3.321 3.023 3.757 . 0 0 "[ . 1 . 2]" 1
117 1 22 ILE MD 1 47 TYR HB3 5.300 . 5.300 3.490 3.155 3.963 . 0 0 "[ . 1 . 2]" 1
118 1 22 ILE MD 1 47 TYR HB2 5.300 . 5.300 4.170 3.870 4.663 . 0 0 "[ . 1 . 2]" 1
119 1 22 ILE MD 1 47 TYR QD 4.860 . 4.860 3.222 3.027 3.473 . 0 0 "[ . 1 . 2]" 1
120 1 22 ILE MD 1 47 TYR QE 4.300 . 4.300 3.681 3.455 3.829 . 0 0 "[ . 1 . 2]" 1
121 1 22 ILE MD 1 48 HIS HD2 5.220 . 5.220 3.434 3.071 3.878 . 0 0 "[ . 1 . 2]" 1
122 1 22 ILE MD 1 48 HIS HE1 4.800 . 4.800 4.754 4.429 4.839 0.039 20 0 "[ . 1 . 2]" 1
123 1 22 ILE QG 1 23 ARG H 4.460 . 4.460 3.949 3.796 4.103 . 0 0 "[ . 1 . 2]" 1
124 1 22 ILE QG 1 47 TYR QE 4.410 . 4.410 3.060 2.843 3.192 . 0 0 "[ . 1 . 2]" 1
125 1 22 ILE MD 1 22 ILE MG 3.160 . 3.160 1.949 1.872 2.040 . 0 0 "[ . 1 . 2]" 1
126 1 22 ILE MG 1 23 ARG HA 4.530 . 4.530 3.563 3.423 3.722 . 0 0 "[ . 1 . 2]" 1
127 1 22 ILE MG 1 23 ARG H 3.930 . 3.930 3.469 3.373 3.571 . 0 0 "[ . 1 . 2]" 1
128 1 22 ILE MG 1 25 TRP HE3 4.060 . 4.060 3.204 3.036 3.468 . 0 0 "[ . 1 . 2]" 1
129 1 22 ILE MG 1 25 TRP HZ3 4.880 . 4.880 3.969 3.730 4.285 . 0 0 "[ . 1 . 2]" 1
130 1 22 ILE MG 1 43 VAL QG 3.530 . 3.530 2.145 1.964 2.354 . 0 0 "[ . 1 . 2]" 1
131 1 22 ILE MG 1 44 ILE HA 4.240 . 4.240 2.377 2.194 2.629 . 0 0 "[ . 1 . 2]" 1
132 1 22 ILE MG 1 44 ILE MD 3.740 . 3.740 3.677 3.549 3.776 0.036 10 0 "[ . 1 . 2]" 1
133 1 22 ILE MG 1 44 ILE HG13 3.910 . 3.910 3.179 2.965 3.296 . 0 0 "[ . 1 . 2]" 1
134 1 22 ILE MG 1 44 ILE HG12 3.910 . 3.910 2.231 2.045 2.428 . 0 0 "[ . 1 . 2]" 1
135 1 22 ILE MG 1 44 ILE MG 3.640 . 3.640 3.330 3.133 3.651 0.011 10 0 "[ . 1 . 2]" 1
136 1 22 ILE MG 1 47 TYR HB3 4.380 . 4.380 2.861 2.724 3.046 . 0 0 "[ . 1 . 2]" 1
137 1 22 ILE MG 1 47 TYR HB2 4.380 . 4.380 2.353 2.140 2.599 . 0 0 "[ . 1 . 2]" 1
138 1 22 ILE MG 1 47 TYR QD 5.000 . 5.000 3.223 3.060 3.426 . 0 0 "[ . 1 . 2]" 1
139 1 22 ILE MG 1 47 TYR QE 4.820 . 4.820 4.329 4.180 4.515 . 0 0 "[ . 1 . 2]" 1
140 1 22 ILE MG 1 47 TYR H 4.650 . 4.650 4.064 3.863 4.315 . 0 0 "[ . 1 . 2]" 1
141 1 22 ILE H 1 22 ILE HB 3.110 . 3.110 2.570 2.515 2.659 . 0 0 "[ . 1 . 2]" 1
142 1 22 ILE H 1 22 ILE MD 3.940 . 3.940 3.627 3.501 3.751 . 0 0 "[ . 1 . 2]" 1
143 1 22 ILE H 1 22 ILE QG 3.090 . 3.090 2.103 1.994 2.247 . 0 0 "[ . 1 . 2]" 1
144 1 22 ILE H 1 22 ILE MG 3.890 . 3.890 3.793 3.767 3.847 . 0 0 "[ . 1 . 2]" 1
145 1 22 ILE H 1 23 ARG QB 4.910 . 4.910 4.637 4.416 4.860 . 0 0 "[ . 1 . 2]" 1
146 1 22 ILE H 1 23 ARG H 3.320 . 3.320 2.614 2.493 2.724 . 0 0 "[ . 1 . 2]" 1
147 1 22 ILE H 1 24 GLU QB 5.200 . 5.200 5.032 4.689 5.258 0.058 4 0 "[ . 1 . 2]" 1
148 1 23 ARG HA 1 23 ARG QD 4.540 . 4.540 4.103 3.920 4.302 . 0 0 "[ . 1 . 2]" 1
149 1 23 ARG HA 1 23 ARG QG 3.260 . 3.260 2.479 2.383 2.708 . 0 0 "[ . 1 . 2]" 1
150 1 23 ARG HA 1 23 ARG HG3 3.750 . 3.750 3.087 2.757 3.385 . 0 0 "[ . 1 . 2]" 1
151 1 23 ARG HA 1 23 ARG HG2 3.750 . 3.750 2.620 2.512 2.848 . 0 0 "[ . 1 . 2]" 1
152 1 23 ARG HA 1 26 ALA MB 3.420 . 3.420 2.448 2.158 2.608 . 0 0 "[ . 1 . 2]" 1
153 1 23 ARG HA 1 26 ALA H 3.600 . 3.600 3.506 3.242 3.630 0.030 12 0 "[ . 1 . 2]" 1
154 1 23 ARG HA 1 27 ARG H 4.680 . 4.680 4.061 3.801 4.263 . 0 0 "[ . 1 . 2]" 1
155 1 23 ARG HA 1 33 VAL QG 3.790 . 3.790 2.590 1.952 3.226 . 0 0 "[ . 1 . 2]" 1
156 1 23 ARG HA 1 33 VAL MG1 4.450 . 4.450 2.914 2.254 3.731 . 0 0 "[ . 1 . 2]" 1
157 1 23 ARG HA 1 33 VAL MG2 4.450 . 4.450 3.331 1.962 4.216 . 0 0 "[ . 1 . 2]" 1
158 1 23 ARG QB 1 23 ARG QD 3.130 . 3.130 2.231 2.050 2.406 . 0 0 "[ . 1 . 2]" 1
159 1 23 ARG QB 1 24 GLU H 3.290 . 3.290 2.475 2.198 2.750 . 0 0 "[ . 1 . 2]" 1
160 1 23 ARG HB3 1 23 ARG QD 3.600 . 3.600 2.609 2.275 3.163 . 0 0 "[ . 1 . 2]" 1
161 1 23 ARG HB3 1 24 GLU H 3.910 . 3.910 3.560 3.374 3.765 . 0 0 "[ . 1 . 2]" 1
162 1 23 ARG HB2 1 23 ARG QD 3.600 . 3.600 2.500 2.221 2.988 . 0 0 "[ . 1 . 2]" 1
163 1 23 ARG HB2 1 24 GLU H 3.910 . 3.910 2.528 2.221 2.832 . 0 0 "[ . 1 . 2]" 1
164 1 23 ARG QD 1 39 ILE MD 4.730 . 4.730 3.013 2.122 4.229 . 0 0 "[ . 1 . 2]" 1
165 1 23 ARG QG 1 33 VAL QG 3.790 . 3.790 2.322 1.881 2.914 . 0 0 "[ . 1 . 2]" 1
166 1 23 ARG QG 1 39 ILE MD 3.550 . 3.550 2.353 1.944 3.000 . 0 0 "[ . 1 . 2]" 1
167 1 23 ARG H 1 23 ARG QB 3.050 . 3.050 2.490 2.381 2.682 . 0 0 "[ . 1 . 2]" 1
168 1 23 ARG H 1 23 ARG HB3 3.720 . 3.720 3.628 3.588 3.673 . 0 0 "[ . 1 . 2]" 1
169 1 23 ARG H 1 23 ARG HB2 3.720 . 3.720 2.537 2.415 2.759 . 0 0 "[ . 1 . 2]" 1
170 1 23 ARG H 1 23 ARG QG 3.190 . 3.190 2.265 2.048 2.496 . 0 0 "[ . 1 . 2]" 1
171 1 23 ARG H 1 23 ARG HG3 3.730 . 3.730 2.296 2.073 2.536 . 0 0 "[ . 1 . 2]" 1
172 1 23 ARG H 1 23 ARG HG2 3.730 . 3.730 3.488 3.169 3.735 0.005 5 0 "[ . 1 . 2]" 1
173 1 23 ARG H 1 24 GLU QB 4.940 . 4.940 4.693 4.588 4.829 . 0 0 "[ . 1 . 2]" 1
174 1 23 ARG H 1 24 GLU H 3.540 . 3.540 2.652 2.510 2.747 . 0 0 "[ . 1 . 2]" 1
175 1 23 ARG H 1 39 ILE MD 4.400 . 4.400 3.682 3.182 4.427 0.027 14 0 "[ . 1 . 2]" 1
176 1 24 GLU HA 1 24 GLU QG 3.300 . 3.300 2.770 2.215 3.139 . 0 0 "[ . 1 . 2]" 1
177 1 24 GLU HA 1 27 ARG QB 4.830 . 4.830 2.723 2.307 3.049 . 0 0 "[ . 1 . 2]" 1
178 1 24 GLU HA 1 27 ARG H 3.580 . 3.580 3.336 2.883 3.602 0.022 9 0 "[ . 1 . 2]" 1
179 1 24 GLU QB 1 25 TRP H 3.080 . 3.080 2.511 2.152 2.915 . 0 0 "[ . 1 . 2]" 1
180 1 24 GLU QG 1 25 TRP H 4.580 . 4.580 4.014 3.841 4.357 . 0 0 "[ . 1 . 2]" 1
181 1 24 GLU H 1 24 GLU QB 2.810 . 2.810 2.466 2.364 2.606 . 0 0 "[ . 1 . 2]" 1
182 1 24 GLU H 1 24 GLU QG 3.500 . 3.500 2.262 2.089 2.673 . 0 0 "[ . 1 . 2]" 1
183 1 24 GLU H 1 26 ALA MB 4.470 . 4.470 4.516 4.477 4.549 0.079 19 0 "[ . 1 . 2]" 1
184 1 25 TRP HA 1 25 TRP HD1 3.670 . 3.670 3.277 3.199 3.349 . 0 0 "[ . 1 . 2]" 1
185 1 25 TRP HA 1 25 TRP HE3 4.740 . 4.740 4.605 4.549 4.703 . 0 0 "[ . 1 . 2]" 1
186 1 25 TRP HA 1 26 ALA MB 5.500 . 5.500 4.975 4.941 5.012 . 0 0 "[ . 1 . 2]" 1
187 1 25 TRP HA 1 28 ARG QB 3.810 . 3.810 2.401 2.118 2.739 . 0 0 "[ . 1 . 2]" 1
188 1 25 TRP HA 1 28 ARG QD 4.130 . 4.130 2.842 2.090 3.682 . 0 0 "[ . 1 . 2]" 1
189 1 25 TRP HA 1 28 ARG HD3 4.720 . 4.720 3.719 2.452 4.770 0.050 7 0 "[ . 1 . 2]" 1
190 1 25 TRP HA 1 28 ARG HD2 4.720 . 4.720 3.188 2.100 4.012 . 0 0 "[ . 1 . 2]" 1
191 1 25 TRP HA 1 28 ARG QG 5.340 . 5.340 3.876 2.616 4.491 . 0 0 "[ . 1 . 2]" 1
192 1 25 TRP HA 1 28 ARG H 3.600 . 3.600 3.397 3.152 3.610 0.010 5 0 "[ . 1 . 2]" 1
193 1 25 TRP HA 1 47 TYR QE 5.490 . 5.490 4.811 4.528 5.080 . 0 0 "[ . 1 . 2]" 1
194 1 25 TRP QB 1 25 TRP HD1 3.240 . 3.240 2.633 2.602 2.668 . 0 0 "[ . 1 . 2]" 1
195 1 25 TRP QB 1 25 TRP HE3 3.260 . 3.260 2.494 2.463 2.550 . 0 0 "[ . 1 . 2]" 1
196 1 25 TRP QB 1 26 ALA H 4.930 . 4.930 2.504 2.368 2.616 . 0 0 "[ . 1 . 2]" 1
197 1 25 TRP QB 1 47 TYR QD 4.210 . 4.210 2.348 2.178 2.498 . 0 0 "[ . 1 . 2]" 1
198 1 25 TRP QB 1 47 TYR QE 3.460 . 3.460 2.338 2.141 2.562 . 0 0 "[ . 1 . 2]" 1
199 1 25 TRP HB3 1 47 TYR QD 4.840 . 4.840 2.454 2.255 2.617 . 0 0 "[ . 1 . 2]" 1
200 1 25 TRP HB3 1 47 TYR QE 3.990 . 3.990 3.077 2.758 3.250 . 0 0 "[ . 1 . 2]" 1
201 1 25 TRP HB2 1 47 TYR QD 4.840 . 4.840 2.999 2.813 3.175 . 0 0 "[ . 1 . 2]" 1
202 1 25 TRP HB2 1 47 TYR QE 3.990 . 3.990 2.425 2.190 2.682 . 0 0 "[ . 1 . 2]" 1
203 1 25 TRP HD1 1 28 ARG QB 5.260 . 5.260 4.401 4.042 4.680 . 0 0 "[ . 1 . 2]" 1
204 1 25 TRP HD1 1 28 ARG HD3 5.500 . 5.500 4.321 2.694 5.513 0.013 20 0 "[ . 1 . 2]" 1
205 1 25 TRP HD1 1 28 ARG HD2 5.500 . 5.500 4.204 2.810 5.504 0.004 5 0 "[ . 1 . 2]" 1
206 1 25 TRP HD1 1 29 ASN QD 3.950 . 3.950 3.559 3.197 3.893 . 0 0 "[ . 1 . 2]" 1
207 1 25 TRP HD1 1 29 ASN HD21 4.540 . 4.540 4.346 3.953 4.583 0.043 19 0 "[ . 1 . 2]" 1
208 1 25 TRP HD1 1 29 ASN HD22 4.540 . 4.540 3.788 3.377 4.225 . 0 0 "[ . 1 . 2]" 1
209 1 25 TRP HD1 1 47 TYR QD 5.120 . 5.120 3.869 3.563 4.093 . 0 0 "[ . 1 . 2]" 1
210 1 25 TRP HD1 1 47 TYR QE 4.570 . 4.570 3.807 3.330 4.124 . 0 0 "[ . 1 . 2]" 1
211 1 25 TRP HE1 1 29 ASN QD 3.760 . 3.760 2.809 2.484 3.072 . 0 0 "[ . 1 . 2]" 1
212 1 25 TRP HE1 1 50 ALA MB 3.600 . 3.600 2.981 2.706 3.453 . 0 0 "[ . 1 . 2]" 1
213 1 25 TRP HE3 1 26 ALA HA 3.000 . 3.000 2.868 2.760 2.937 . 0 0 "[ . 1 . 2]" 1
214 1 25 TRP HE3 1 26 ALA MB 3.430 . 3.430 2.701 2.399 2.862 . 0 0 "[ . 1 . 2]" 1
215 1 25 TRP HE3 1 31 HIS HD2 4.960 . 4.960 3.464 3.229 3.928 . 0 0 "[ . 1 . 2]" 1
216 1 25 TRP HE3 1 43 VAL QG 3.990 . 3.990 2.863 2.641 3.165 . 0 0 "[ . 1 . 2]" 1
217 1 25 TRP HE3 1 47 TYR QB 4.070 . 4.070 3.062 2.907 3.233 . 0 0 "[ . 1 . 2]" 1
218 1 25 TRP HE3 1 47 TYR QD 4.330 . 4.330 3.040 2.778 3.143 . 0 0 "[ . 1 . 2]" 1
219 1 25 TRP HE3 1 47 TYR QE 4.940 . 4.940 4.933 4.661 4.979 0.039 7 0 "[ . 1 . 2]" 1
220 1 25 TRP HH2 1 26 ALA HA 5.480 . 5.480 5.203 4.892 5.373 . 0 0 "[ . 1 . 2]" 1
221 1 25 TRP HH2 1 31 HIS HD2 4.730 . 4.730 4.121 3.756 4.657 . 0 0 "[ . 1 . 2]" 1
222 1 25 TRP HH2 1 43 VAL HA 5.440 . 5.440 4.301 4.022 4.523 . 0 0 "[ . 1 . 2]" 1
223 1 25 TRP HH2 1 43 VAL QG 4.660 . 4.660 3.884 3.798 3.983 . 0 0 "[ . 1 . 2]" 1
224 1 25 TRP HH2 1 46 ALA HA 5.280 . 5.280 4.235 3.928 4.528 . 0 0 "[ . 1 . 2]" 1
225 1 25 TRP HH2 1 46 ALA MB 3.200 . 3.200 2.090 1.916 2.205 . 0 0 "[ . 1 . 2]" 1
226 1 25 TRP HH2 1 47 TYR QB 4.940 . 4.940 4.190 4.007 4.318 . 0 0 "[ . 1 . 2]" 1
227 1 25 TRP HH2 1 47 TYR H 4.800 . 4.800 3.685 3.490 3.918 . 0 0 "[ . 1 . 2]" 1
228 1 25 TRP HH2 1 50 ALA MB 4.560 . 4.560 3.646 3.071 3.925 . 0 0 "[ . 1 . 2]" 1
229 1 25 TRP H 1 25 TRP HB3 3.050 . 3.050 2.369 2.294 2.417 . 0 0 "[ . 1 . 2]" 1
230 1 25 TRP H 1 25 TRP HB2 3.050 . 3.050 2.585 2.501 2.675 . 0 0 "[ . 1 . 2]" 1
231 1 25 TRP H 1 26 ALA H 3.700 . 3.700 2.662 2.535 2.763 . 0 0 "[ . 1 . 2]" 1
232 1 25 TRP H 1 27 ARG H 4.700 . 4.700 4.181 4.012 4.413 . 0 0 "[ . 1 . 2]" 1
233 1 25 TRP H 1 28 ARG QB 5.130 . 5.130 4.547 4.207 5.157 0.027 14 0 "[ . 1 . 2]" 1
234 1 25 TRP H 1 47 TYR QD 4.800 . 4.800 4.635 4.411 4.809 0.009 12 0 "[ . 1 . 2]" 1
235 1 25 TRP H 1 47 TYR QE 4.400 . 4.400 4.220 3.919 4.418 0.018 14 0 "[ . 1 . 2]" 1
236 1 25 TRP HZ2 1 43 VAL QG 5.440 . 5.440 5.474 5.452 5.510 0.070 5 0 "[ . 1 . 2]" 1
237 1 25 TRP HZ2 1 46 ALA MB 4.050 . 4.050 3.748 3.515 3.933 . 0 0 "[ . 1 . 2]" 1
238 1 25 TRP HZ2 1 47 TYR QB 4.930 . 4.930 4.872 4.700 4.951 0.021 9 0 "[ . 1 . 2]" 1
239 1 25 TRP HZ2 1 47 TYR QD 5.500 . 5.500 4.959 4.707 5.144 . 0 0 "[ . 1 . 2]" 1
240 1 25 TRP HZ2 1 50 ALA HA 5.500 . 5.500 4.929 4.453 5.268 . 0 0 "[ . 1 . 2]" 1
241 1 25 TRP HZ2 1 50 ALA MB 3.330 . 3.330 2.220 1.854 2.478 . 0 0 "[ . 1 . 2]" 1
242 1 25 TRP HZ3 1 26 ALA HA 3.600 . 3.600 3.618 3.472 3.668 0.068 6 0 "[ . 1 . 2]" 1
243 1 25 TRP HZ3 1 26 ALA MB 3.790 . 3.790 3.540 3.178 3.782 . 0 0 "[ . 1 . 2]" 1
244 1 25 TRP HZ3 1 31 HIS HD2 3.000 . 3.000 2.687 2.425 3.070 0.070 19 0 "[ . 1 . 2]" 1
245 1 25 TRP HZ3 1 43 VAL QG 3.440 . 3.440 1.984 1.935 2.042 . 0 0 "[ . 1 . 2]" 1
246 1 25 TRP HZ3 1 43 VAL MG1 4.870 . 4.870 1.996 1.944 2.050 . 0 0 "[ . 1 . 2]" 1
247 1 25 TRP HZ3 1 43 VAL MG2 4.870 . 4.870 3.485 3.299 3.830 . 0 0 "[ . 1 . 2]" 1
248 1 25 TRP HZ3 1 46 ALA MB 4.240 . 4.240 2.896 2.630 3.122 . 0 0 "[ . 1 . 2]" 1
249 1 25 TRP HZ3 1 47 TYR QB 4.150 . 4.150 3.250 3.096 3.344 . 0 0 "[ . 1 . 2]" 1
250 1 25 TRP HZ3 1 47 TYR HB3 4.780 . 4.780 4.721 4.564 4.805 0.025 10 0 "[ . 1 . 2]" 1
251 1 25 TRP HZ3 1 47 TYR HB2 4.780 . 4.780 3.312 3.149 3.413 . 0 0 "[ . 1 . 2]" 1
252 1 25 TRP HZ3 1 47 TYR H 4.400 . 4.400 3.610 3.401 3.826 . 0 0 "[ . 1 . 2]" 1
253 1 25 TRP HZ3 1 50 ALA MB 5.500 . 5.500 5.289 4.958 5.494 . 0 0 "[ . 1 . 2]" 1
254 1 26 ALA HA 1 29 ASN QB 3.600 . 3.600 2.912 2.831 2.999 . 0 0 "[ . 1 . 2]" 1
255 1 26 ALA HA 1 29 ASN HB3 4.520 . 4.520 4.554 4.426 4.595 0.075 6 0 "[ . 1 . 2]" 1
256 1 26 ALA HA 1 29 ASN HB2 4.520 . 4.520 2.947 2.865 3.040 . 0 0 "[ . 1 . 2]" 1
257 1 26 ALA HA 1 29 ASN H 3.600 . 3.600 3.548 3.392 3.633 0.033 19 0 "[ . 1 . 2]" 1
258 1 26 ALA HA 1 31 HIS QB 3.600 . 3.600 3.097 2.547 3.609 0.009 14 0 "[ . 1 . 2]" 1
259 1 26 ALA HA 1 31 HIS HD2 3.000 . 3.000 2.067 1.829 2.502 . 0 0 "[ . 1 . 2]" 1
260 1 26 ALA HA 1 43 VAL QG 4.390 . 4.390 3.400 3.144 3.590 . 0 0 "[ . 1 . 2]" 1
261 1 26 ALA MB 1 27 ARG H 3.060 . 3.060 2.412 2.253 2.672 . 0 0 "[ . 1 . 2]" 1
262 1 26 ALA MB 1 29 ASN QB 5.170 . 5.170 4.255 4.156 4.353 . 0 0 "[ . 1 . 2]" 1
263 1 26 ALA MB 1 31 HIS HA 4.960 . 4.960 4.750 4.515 4.959 . 0 0 "[ . 1 . 2]" 1
264 1 26 ALA MB 1 31 HIS QB 3.300 . 3.300 2.046 1.889 2.407 . 0 0 "[ . 1 . 2]" 1
265 1 26 ALA MB 1 31 HIS HB3 3.890 . 3.890 3.448 3.180 3.863 . 0 0 "[ . 1 . 2]" 1
266 1 26 ALA MB 1 31 HIS HB2 3.890 . 3.890 2.061 1.902 2.436 . 0 0 "[ . 1 . 2]" 1
267 1 26 ALA MB 1 31 HIS HD2 4.100 . 4.100 2.669 2.290 3.217 . 0 0 "[ . 1 . 2]" 1
268 1 26 ALA MB 1 33 VAL HB 4.420 . 4.420 3.071 2.039 4.465 0.045 2 0 "[ . 1 . 2]" 1
269 1 26 ALA MB 1 33 VAL QG 3.730 . 3.730 2.043 1.861 2.259 . 0 0 "[ . 1 . 2]" 1
270 1 26 ALA MB 1 33 VAL H 4.400 . 4.400 3.900 2.382 4.430 0.030 6 0 "[ . 1 . 2]" 1
271 1 26 ALA MB 1 43 VAL HB 4.680 . 4.680 4.377 4.116 4.687 0.007 1 0 "[ . 1 . 2]" 1
272 1 26 ALA MB 1 43 VAL QG 3.140 . 3.140 2.106 1.902 2.350 . 0 0 "[ . 1 . 2]" 1
273 1 26 ALA H 1 27 ARG H 3.930 . 3.930 2.731 2.621 2.808 . 0 0 "[ . 1 . 2]" 1
274 1 27 ARG HA 1 29 ASN H 5.280 . 5.280 4.272 4.062 4.480 . 0 0 "[ . 1 . 2]" 1
275 1 27 ARG QB 1 28 ARG HA 4.140 . 4.140 3.994 3.783 4.184 0.044 17 0 "[ . 1 . 2]" 1
276 1 27 ARG QB 1 28 ARG H 3.300 . 3.300 2.720 2.308 3.177 . 0 0 "[ . 1 . 2]" 1
277 1 27 ARG HB3 1 27 ARG QD 3.660 . 3.660 2.656 2.278 3.042 . 0 0 "[ . 1 . 2]" 1
278 1 27 ARG HB2 1 27 ARG QD 3.660 . 3.660 2.927 2.403 3.501 . 0 0 "[ . 1 . 2]" 1
279 1 27 ARG H 1 27 ARG QB 2.720 . 2.720 2.423 2.267 2.559 . 0 0 "[ . 1 . 2]" 1
280 1 27 ARG H 1 27 ARG QD 4.480 . 4.480 3.950 3.285 4.482 0.002 6 0 "[ . 1 . 2]" 1
281 1 27 ARG H 1 27 ARG QG 3.080 . 3.080 2.322 2.114 2.533 . 0 0 "[ . 1 . 2]" 1
282 1 27 ARG H 1 27 ARG HG3 3.640 . 3.640 2.755 2.203 3.724 0.084 4 0 "[ . 1 . 2]" 1
283 1 27 ARG H 1 27 ARG HG2 3.640 . 3.640 3.102 2.129 3.677 0.037 14 0 "[ . 1 . 2]" 1
284 1 27 ARG H 1 28 ARG H 3.560 . 3.560 2.581 2.479 2.706 . 0 0 "[ . 1 . 2]" 1
285 1 27 ARG H 1 33 VAL QG 4.760 . 4.760 4.196 3.076 4.773 0.013 8 0 "[ . 1 . 2]" 1
286 1 28 ARG QB 1 28 ARG QD 3.210 . 3.210 2.141 2.040 2.340 . 0 0 "[ . 1 . 2]" 1
287 1 28 ARG QB 1 29 ASN QD 3.890 . 3.890 3.175 2.844 3.834 . 0 0 "[ . 1 . 2]" 1
288 1 28 ARG QB 1 29 ASN H 4.300 . 4.300 2.465 2.277 2.641 . 0 0 "[ . 1 . 2]" 1
289 1 28 ARG HB3 1 28 ARG QD 3.390 . 3.390 2.350 2.218 2.467 . 0 0 "[ . 1 . 2]" 1
290 1 28 ARG HB2 1 28 ARG QD 3.390 . 3.390 2.520 2.254 3.275 . 0 0 "[ . 1 . 2]" 1
291 1 28 ARG H 1 28 ARG QB 2.940 . 2.940 2.261 2.090 2.505 . 0 0 "[ . 1 . 2]" 1
292 1 28 ARG H 1 28 ARG QD 4.680 . 4.680 4.235 3.709 4.670 . 0 0 "[ . 1 . 2]" 1
293 1 28 ARG H 1 28 ARG QG 4.350 . 4.350 3.540 2.100 4.006 . 0 0 "[ . 1 . 2]" 1
294 1 28 ARG H 1 29 ASN QD 4.540 . 4.540 4.336 4.074 4.670 0.130 19 0 "[ . 1 . 2]" 1
295 1 28 ARG H 1 29 ASN H 4.100 . 4.100 2.638 2.348 2.819 . 0 0 "[ . 1 . 2]" 1
296 1 29 ASN QB 1 31 HIS HD2 3.880 . 3.880 3.283 2.330 3.852 . 0 0 "[ . 1 . 2]" 1
297 1 29 ASN QD 1 31 HIS HE1 4.800 . 4.800 4.854 4.815 4.895 0.095 2 0 "[ . 1 . 2]" 1
298 1 29 ASN H 1 29 ASN QD 4.690 . 4.690 2.557 2.404 3.260 . 0 0 "[ . 1 . 2]" 1
299 1 29 ASN H 1 30 GLY H 5.150 . 5.150 2.488 2.279 2.705 . 0 0 "[ . 1 . 2]" 1
300 1 31 HIS HA 1 31 HIS HD2 5.210 . 5.210 4.873 4.611 4.991 . 0 0 "[ . 1 . 2]" 1
301 1 31 HIS QB 1 43 VAL QG 4.090 . 4.090 2.576 2.259 3.060 . 0 0 "[ . 1 . 2]" 1
302 1 31 HIS QB 1 43 VAL MG1 4.060 . 4.060 3.449 3.104 3.881 . 0 0 "[ . 1 . 2]" 1
303 1 31 HIS QB 1 43 VAL MG2 4.060 . 4.060 2.666 2.314 3.203 . 0 0 "[ . 1 . 2]" 1
304 1 31 HIS HD2 1 43 VAL QG 4.450 . 4.450 2.593 2.180 3.666 . 0 0 "[ . 1 . 2]" 1
305 1 31 HIS HD2 1 43 VAL MG1 5.280 . 5.280 2.774 2.385 3.892 . 0 0 "[ . 1 . 2]" 1
306 1 31 HIS HD2 1 43 VAL MG2 5.280 . 5.280 3.150 2.515 4.478 . 0 0 "[ . 1 . 2]" 1
307 1 31 HIS HE1 1 43 VAL QG 5.000 . 5.000 4.873 4.509 5.117 0.117 2 0 "[ . 1 . 2]" 1
308 1 32 ASN HA 1 33 VAL QG 4.880 . 4.880 3.873 3.013 4.459 . 0 0 "[ . 1 . 2]" 1
309 1 32 ASN HA 1 33 VAL H 2.900 . 2.900 2.277 2.002 2.945 0.045 14 0 "[ . 1 . 2]" 1
310 1 32 ASN QB 1 33 VAL H 4.000 . 4.000 3.613 2.058 3.866 . 0 0 "[ . 1 . 2]" 1
311 1 32 ASN HB3 1 33 VAL H 4.710 . 4.710 3.902 2.080 4.378 . 0 0 "[ . 1 . 2]" 1
312 1 32 ASN HB2 1 33 VAL H 4.710 . 4.710 4.354 3.285 4.532 . 0 0 "[ . 1 . 2]" 1
313 1 33 VAL HA 1 33 VAL MG1 3.440 . 3.440 2.413 2.352 2.500 . 0 0 "[ . 1 . 2]" 1
314 1 33 VAL HA 1 33 VAL MG2 3.440 . 3.440 2.447 2.297 2.622 . 0 0 "[ . 1 . 2]" 1
315 1 33 VAL QG 1 39 ILE HA 4.200 . 4.200 2.556 1.966 3.528 . 0 0 "[ . 1 . 2]" 1
316 1 33 VAL QG 1 39 ILE MD 4.310 . 4.310 3.576 2.028 4.233 . 0 0 "[ . 1 . 2]" 1
317 1 33 VAL QG 1 39 ILE MG 3.490 . 3.490 2.649 2.036 3.323 . 0 0 "[ . 1 . 2]" 1
318 1 33 VAL QG 1 40 PRO QB 5.280 . 5.280 3.893 3.386 5.270 . 0 0 "[ . 1 . 2]" 1
319 1 33 VAL QG 1 40 PRO QD 3.920 . 3.920 2.133 1.826 3.338 . 0 0 "[ . 1 . 2]" 1
320 1 33 VAL QG 1 43 VAL QG 3.790 . 3.790 2.223 1.830 3.126 . 0 0 "[ . 1 . 2]" 1
321 1 33 VAL H 1 33 VAL HB 3.500 . 3.500 2.650 2.506 2.885 . 0 0 "[ . 1 . 2]" 1
322 1 33 VAL H 1 33 VAL QG 3.480 . 3.480 2.503 2.095 2.870 . 0 0 "[ . 1 . 2]" 1
323 1 34 SER HA 1 35 THR MG 4.650 . 4.650 4.167 3.669 4.718 0.068 1 0 "[ . 1 . 2]" 1
324 1 35 THR HA 1 35 THR MG 3.150 . 3.150 2.241 2.177 2.304 . 0 0 "[ . 1 . 2]" 1
325 1 36 ARG HA 1 36 ARG QD 4.670 . 4.670 3.539 2.096 4.297 . 0 0 "[ . 1 . 2]" 1
326 1 36 ARG HA 1 36 ARG HD3 5.420 . 5.420 3.966 2.179 4.832 . 0 0 "[ . 1 . 2]" 1
327 1 36 ARG HA 1 36 ARG HD2 5.420 . 5.420 4.181 2.210 4.989 . 0 0 "[ . 1 . 2]" 1
328 1 36 ARG HA 1 36 ARG QG 3.340 . 3.340 2.570 2.289 3.078 . 0 0 "[ . 1 . 2]" 1
329 1 37 GLY QA 1 38 ARG QB 4.460 . 4.460 3.997 3.556 4.520 0.060 14 0 "[ . 1 . 2]" 1
330 1 38 ARG HA 1 38 ARG QD 4.400 . 4.400 3.595 2.006 4.244 . 0 0 "[ . 1 . 2]" 1
331 1 38 ARG HA 1 38 ARG HD3 5.140 . 5.140 4.081 2.306 4.874 . 0 0 "[ . 1 . 2]" 1
332 1 38 ARG HA 1 38 ARG HD2 5.140 . 5.140 4.219 2.038 5.192 0.052 6 0 "[ . 1 . 2]" 1
333 1 38 ARG HA 1 38 ARG QG 3.630 . 3.630 2.604 2.365 3.485 . 0 0 "[ . 1 . 2]" 1
334 1 38 ARG HA 1 38 ARG HG3 4.190 . 4.190 3.053 2.488 3.835 . 0 0 "[ . 1 . 2]" 1
335 1 38 ARG HA 1 38 ARG HG2 4.190 . 4.190 3.032 2.457 4.232 0.042 6 0 "[ . 1 . 2]" 1
336 1 38 ARG HA 1 39 ILE MD 5.050 . 5.050 4.741 3.118 5.072 0.022 9 0 "[ . 1 . 2]" 1
337 1 38 ARG HA 1 39 ILE H 3.240 . 3.240 2.421 2.081 3.398 0.158 11 0 "[ . 1 . 2]" 1
338 1 38 ARG QG 1 39 ILE H 4.560 . 4.560 3.172 1.905 4.394 . 0 0 "[ . 1 . 2]" 1
339 1 38 ARG HG3 1 39 ILE H 5.340 . 5.340 3.876 2.462 5.162 . 0 0 "[ . 1 . 2]" 1
340 1 38 ARG HG2 1 39 ILE H 5.340 . 5.340 3.604 1.983 5.032 . 0 0 "[ . 1 . 2]" 1
341 1 38 ARG H 1 38 ARG QB 3.500 . 3.500 2.553 2.174 3.347 . 0 0 "[ . 1 . 2]" 1
342 1 38 ARG H 1 38 ARG QG 4.410 . 4.410 3.651 2.405 4.256 . 0 0 "[ . 1 . 2]" 1
343 1 39 ILE HA 1 39 ILE MD 3.990 . 3.990 3.619 2.200 3.964 . 0 0 "[ . 1 . 2]" 1
344 1 39 ILE HA 1 39 ILE MG 3.310 . 3.310 2.362 2.303 2.425 . 0 0 "[ . 1 . 2]" 1
345 1 39 ILE HA 1 40 PRO QD 3.110 . 3.110 1.971 1.921 2.054 . 0 0 "[ . 1 . 2]" 1
346 1 39 ILE HA 1 40 PRO QG 4.430 . 4.430 3.862 3.808 3.948 . 0 0 "[ . 1 . 2]" 1
347 1 39 ILE HB 1 39 ILE MD 3.210 . 3.210 2.534 2.345 3.241 0.031 11 0 "[ . 1 . 2]" 1
348 1 39 ILE HB 1 40 PRO QD 4.990 . 4.990 4.160 4.012 4.254 . 0 0 "[ . 1 . 2]" 1
349 1 39 ILE QG 1 40 PRO QD 5.080 . 5.080 3.878 3.649 4.398 . 0 0 "[ . 1 . 2]" 1
350 1 39 ILE MG 1 40 PRO HA 4.370 . 4.370 4.241 4.120 4.347 . 0 0 "[ . 1 . 2]" 1
351 1 39 ILE MG 1 40 PRO QD 3.170 . 3.170 2.454 2.237 2.652 . 0 0 "[ . 1 . 2]" 1
352 1 39 ILE MG 1 41 ALA H 4.620 . 4.620 4.671 4.638 4.720 0.100 3 0 "[ . 1 . 2]" 1
353 1 39 ILE H 1 39 ILE HB 3.120 . 3.120 2.626 2.473 3.026 . 0 0 "[ . 1 . 2]" 1
354 1 39 ILE H 1 39 ILE MD 4.400 . 4.400 3.680 2.015 4.331 . 0 0 "[ . 1 . 2]" 1
355 1 39 ILE H 1 39 ILE QG 3.690 . 3.690 2.532 2.128 3.251 . 0 0 "[ . 1 . 2]" 1
356 1 40 PRO HA 1 41 ALA MB 4.360 . 4.360 3.926 3.862 4.024 . 0 0 "[ . 1 . 2]" 1
357 1 40 PRO HA 1 41 ALA H 3.160 . 3.160 2.046 1.992 2.131 . 0 0 "[ . 1 . 2]" 1
358 1 40 PRO HA 1 43 VAL H 4.000 . 4.000 4.126 4.058 4.171 0.171 3 0 "[ . 1 . 2]" 1
359 1 40 PRO QB 1 42 ASP H 4.150 . 4.150 3.117 2.814 3.306 . 0 0 "[ . 1 . 2]" 1
360 1 40 PRO QB 1 43 VAL QG 3.170 . 3.170 2.081 1.984 2.360 . 0 0 "[ . 1 . 2]" 1
361 1 40 PRO QB 1 43 VAL H 3.480 . 3.480 2.065 1.927 2.215 . 0 0 "[ . 1 . 2]" 1
362 1 40 PRO HB3 1 41 ALA H 4.300 . 4.300 3.620 3.471 3.816 . 0 0 "[ . 1 . 2]" 1
363 1 40 PRO HB2 1 41 ALA H 4.300 . 4.300 3.924 3.792 4.003 . 0 0 "[ . 1 . 2]" 1
364 1 40 PRO QD 1 43 VAL HB 3.600 . 3.600 2.717 2.488 2.988 . 0 0 "[ . 1 . 2]" 1
365 1 40 PRO QD 1 43 VAL QG 4.800 . 4.800 2.675 2.347 2.966 . 0 0 "[ . 1 . 2]" 1
366 1 40 PRO QG 1 43 VAL QG 3.870 . 3.870 2.358 2.212 2.461 . 0 0 "[ . 1 . 2]" 1
367 1 41 ALA HA 1 44 ILE HB 3.410 . 3.410 2.438 2.073 2.616 . 0 0 "[ . 1 . 2]" 1
368 1 41 ALA HA 1 44 ILE MD 3.880 . 3.880 2.129 1.994 2.290 . 0 0 "[ . 1 . 2]" 1
369 1 41 ALA HA 1 44 ILE QG 3.700 . 3.700 2.783 2.566 3.184 . 0 0 "[ . 1 . 2]" 1
370 1 41 ALA HA 1 44 ILE MG 4.000 . 4.000 3.821 3.490 3.962 . 0 0 "[ . 1 . 2]" 1
371 1 41 ALA HA 1 44 ILE H 3.600 . 3.600 3.117 2.961 3.403 . 0 0 "[ . 1 . 2]" 1
372 1 41 ALA HA 1 45 ASP H 4.530 . 4.530 3.923 3.767 4.066 . 0 0 "[ . 1 . 2]" 1
373 1 41 ALA MB 1 42 ASP HA 4.620 . 4.620 3.924 3.791 3.989 . 0 0 "[ . 1 . 2]" 1
374 1 41 ALA MB 1 42 ASP H 3.570 . 3.570 2.617 2.407 2.706 . 0 0 "[ . 1 . 2]" 1
375 1 41 ALA H 1 41 ALA MB 3.160 . 3.160 2.236 2.208 2.261 . 0 0 "[ . 1 . 2]" 1
376 1 42 ASP HA 1 42 ASP QB 2.670 . 2.670 2.350 2.183 2.411 . 0 0 "[ . 1 . 2]" 1
377 1 42 ASP HA 1 45 ASP H 3.600 . 3.600 3.532 3.243 3.645 0.045 10 0 "[ . 1 . 2]" 1
378 1 42 ASP HA 1 46 ALA MB 5.290 . 5.290 4.521 4.229 4.771 . 0 0 "[ . 1 . 2]" 1
379 1 42 ASP QB 1 43 VAL HB 4.600 . 4.600 4.529 4.275 4.789 0.189 4 0 "[ . 1 . 2]" 1
380 1 42 ASP QB 1 43 VAL QG 4.310 . 4.310 3.257 2.925 3.544 . 0 0 "[ . 1 . 2]" 1
381 1 42 ASP H 1 42 ASP HB3 3.860 . 3.860 2.953 2.338 3.659 . 0 0 "[ . 1 . 2]" 1
382 1 42 ASP H 1 42 ASP HB2 3.860 . 3.860 2.610 2.443 3.495 . 0 0 "[ . 1 . 2]" 1
383 1 42 ASP H 1 43 VAL H 3.720 . 3.720 2.632 2.548 2.784 . 0 0 "[ . 1 . 2]" 1
384 1 43 VAL HA 1 43 VAL QG 3.040 . 3.040 2.127 2.110 2.140 . 0 0 "[ . 1 . 2]" 1
385 1 43 VAL HA 1 43 VAL MG1 3.500 . 3.500 2.589 2.536 2.651 . 0 0 "[ . 1 . 2]" 1
386 1 43 VAL HA 1 43 VAL MG2 3.500 . 3.500 2.262 2.216 2.297 . 0 0 "[ . 1 . 2]" 1
387 1 43 VAL HA 1 46 ALA MB 3.620 . 3.620 2.362 2.171 2.520 . 0 0 "[ . 1 . 2]" 1
388 1 43 VAL HA 1 46 ALA H 3.600 . 3.600 3.367 3.138 3.579 . 0 0 "[ . 1 . 2]" 1
389 1 43 VAL HB 1 44 ILE QG 3.580 . 3.580 3.472 3.284 3.596 0.016 13 0 "[ . 1 . 2]" 1
390 1 43 VAL HB 1 44 ILE H 4.000 . 4.000 2.787 2.685 2.928 . 0 0 "[ . 1 . 2]" 1
391 1 43 VAL QG 1 44 ILE HA 5.120 . 5.120 3.249 3.182 3.303 . 0 0 "[ . 1 . 2]" 1
392 1 43 VAL QG 1 44 ILE QG 3.230 . 3.230 3.316 3.283 3.351 0.121 10 0 "[ . 1 . 2]" 1
393 1 43 VAL QG 1 47 TYR QB 4.590 . 4.590 3.200 3.019 3.323 . 0 0 "[ . 1 . 2]" 1
394 1 43 VAL QG 1 47 TYR H 4.450 . 4.450 3.767 3.677 3.877 . 0 0 "[ . 1 . 2]" 1
395 1 43 VAL H 1 43 VAL HB 3.750 . 3.750 2.342 2.066 2.405 . 0 0 "[ . 1 . 2]" 1
396 1 43 VAL H 1 43 VAL QG 3.300 . 3.300 2.482 2.365 2.601 . 0 0 "[ . 1 . 2]" 1
397 1 43 VAL H 1 43 VAL MG1 4.460 . 4.460 3.718 3.625 3.754 . 0 0 "[ . 1 . 2]" 1
398 1 43 VAL H 1 43 VAL MG2 4.460 . 4.460 2.522 2.393 2.656 . 0 0 "[ . 1 . 2]" 1
399 1 44 ILE HA 1 44 ILE MD 4.160 . 4.160 3.836 3.790 3.854 . 0 0 "[ . 1 . 2]" 1
400 1 44 ILE HA 1 44 ILE QG 3.700 . 3.700 2.380 2.335 2.409 . 0 0 "[ . 1 . 2]" 1
401 1 44 ILE HA 1 47 TYR QB 3.950 . 3.950 2.458 2.265 2.626 . 0 0 "[ . 1 . 2]" 1
402 1 44 ILE HA 1 47 TYR HB3 4.750 . 4.750 2.527 2.319 2.696 . 0 0 "[ . 1 . 2]" 1
403 1 44 ILE HA 1 47 TYR HB2 4.750 . 4.750 3.371 3.178 3.621 . 0 0 "[ . 1 . 2]" 1
404 1 44 ILE HA 1 47 TYR H 3.600 . 3.600 3.430 3.291 3.599 . 0 0 "[ . 1 . 2]" 1
405 1 44 ILE HA 1 48 HIS HD2 5.230 . 5.230 3.405 3.265 3.620 . 0 0 "[ . 1 . 2]" 1
406 1 44 ILE HB 1 44 ILE MD 3.470 . 3.470 2.450 2.423 2.476 . 0 0 "[ . 1 . 2]" 1
407 1 44 ILE HB 1 45 ASP H 3.200 . 3.200 2.520 2.390 2.625 . 0 0 "[ . 1 . 2]" 1
408 1 44 ILE HB 1 48 HIS HD2 5.460 . 5.460 4.573 4.333 4.958 . 0 0 "[ . 1 . 2]" 1
409 1 44 ILE MD 1 45 ASP H 4.810 . 4.810 4.535 4.425 4.620 . 0 0 "[ . 1 . 2]" 1
410 1 44 ILE MD 1 48 HIS HD2 5.500 . 5.500 5.121 4.893 5.439 . 0 0 "[ . 1 . 2]" 1
411 1 44 ILE MD 1 44 ILE MG 2.930 . 2.930 1.958 1.928 1.982 . 0 0 "[ . 1 . 2]" 1
412 1 44 ILE MG 1 45 ASP HA 4.540 . 4.540 3.445 3.254 3.609 . 0 0 "[ . 1 . 2]" 1
413 1 44 ILE MG 1 45 ASP H 3.570 . 3.570 3.357 3.254 3.440 . 0 0 "[ . 1 . 2]" 1
414 1 44 ILE MG 1 46 ALA H 5.260 . 5.260 5.013 4.940 5.074 . 0 0 "[ . 1 . 2]" 1
415 1 44 ILE MG 1 47 TYR QD 5.440 . 5.440 3.790 3.388 4.057 . 0 0 "[ . 1 . 2]" 1
416 1 44 ILE MG 1 47 TYR QE 5.460 . 5.460 5.165 4.720 5.439 . 0 0 "[ . 1 . 2]" 1
417 1 44 ILE MG 1 47 TYR H 4.900 . 4.900 4.724 4.649 4.804 . 0 0 "[ . 1 . 2]" 1
418 1 44 ILE MG 1 48 HIS HD2 3.220 . 3.220 2.297 2.117 2.666 . 0 0 "[ . 1 . 2]" 1
419 1 44 ILE MG 1 48 HIS HE1 4.780 . 4.780 4.652 4.005 4.800 0.020 19 0 "[ . 1 . 2]" 1
420 1 44 ILE H 1 44 ILE HB 3.670 . 3.670 2.535 2.452 2.570 . 0 0 "[ . 1 . 2]" 1
421 1 44 ILE H 1 44 ILE MD 4.380 . 4.380 3.562 3.501 3.605 . 0 0 "[ . 1 . 2]" 1
422 1 44 ILE H 1 44 ILE QG 3.660 . 3.660 2.039 1.996 2.078 . 0 0 "[ . 1 . 2]" 1
423 1 44 ILE H 1 44 ILE MG 3.850 . 3.850 3.781 3.757 3.801 . 0 0 "[ . 1 . 2]" 1
424 1 44 ILE H 1 45 ASP H 3.490 . 3.490 2.717 2.639 2.812 . 0 0 "[ . 1 . 2]" 1
425 1 44 ILE H 1 47 TYR H 4.810 . 4.810 4.557 4.490 4.635 . 0 0 "[ . 1 . 2]" 1
426 1 45 ASP HA 1 46 ALA MB 4.970 . 4.970 4.971 4.935 4.979 0.009 15 0 "[ . 1 . 2]" 1
427 1 45 ASP HA 1 48 HIS QB 3.630 . 3.630 2.638 2.545 2.714 . 0 0 "[ . 1 . 2]" 1
428 1 45 ASP HA 1 48 HIS HB3 4.210 . 4.210 4.256 4.219 4.286 0.076 11 0 "[ . 1 . 2]" 1
429 1 45 ASP HA 1 48 HIS HB2 4.210 . 4.210 2.663 2.566 2.745 . 0 0 "[ . 1 . 2]" 1
430 1 45 ASP HA 1 48 HIS HD2 4.420 . 4.420 3.810 3.366 4.377 . 0 0 "[ . 1 . 2]" 1
431 1 45 ASP HA 1 48 HIS H 3.600 . 3.600 3.372 3.241 3.512 . 0 0 "[ . 1 . 2]" 1
432 1 45 ASP QB 1 46 ALA H 3.350 . 3.350 2.582 2.442 2.799 . 0 0 "[ . 1 . 2]" 1
433 1 45 ASP H 1 45 ASP QB 2.850 . 2.850 2.258 2.146 2.387 . 0 0 "[ . 1 . 2]" 1
434 1 45 ASP H 1 46 ALA MB 4.170 . 4.170 4.216 4.182 4.242 0.072 1 0 "[ . 1 . 2]" 1
435 1 45 ASP H 1 46 ALA H 3.580 . 3.580 2.597 2.526 2.648 . 0 0 "[ . 1 . 2]" 1
436 1 46 ALA HA 1 47 TYR HA 4.870 . 4.870 4.862 4.827 4.892 0.022 13 0 "[ . 1 . 2]" 1
437 1 46 ALA HA 1 49 ALA MB 3.270 . 3.270 2.606 2.222 2.966 . 0 0 "[ . 1 . 2]" 1
438 1 46 ALA HA 1 49 ALA H 3.600 . 3.600 3.363 3.102 3.590 . 0 0 "[ . 1 . 2]" 1
439 1 46 ALA MB 1 47 TYR QB 5.340 . 5.340 3.804 3.744 3.939 . 0 0 "[ . 1 . 2]" 1
440 1 46 ALA MB 1 47 TYR H 3.130 . 3.130 2.433 2.362 2.567 . 0 0 "[ . 1 . 2]" 1
441 1 46 ALA MB 1 48 HIS H 4.890 . 4.890 4.504 4.388 4.622 . 0 0 "[ . 1 . 2]" 1
442 1 46 ALA H 1 46 ALA MB 3.010 . 3.010 2.202 2.185 2.225 . 0 0 "[ . 1 . 2]" 1
443 1 46 ALA H 1 47 TYR H 3.460 . 3.460 2.680 2.624 2.768 . 0 0 "[ . 1 . 2]" 1
444 1 47 TYR QB 1 48 HIS HD2 5.030 . 5.030 2.912 2.497 3.192 . 0 0 "[ . 1 . 2]" 1
445 1 47 TYR QB 1 48 HIS H 3.750 . 3.750 2.502 2.350 2.600 . 0 0 "[ . 1 . 2]" 1
446 1 47 TYR HB3 1 48 HIS H 4.450 . 4.450 2.534 2.373 2.638 . 0 0 "[ . 1 . 2]" 1
447 1 47 TYR HB2 1 48 HIS H 4.450 . 4.450 3.864 3.772 3.935 . 0 0 "[ . 1 . 2]" 1
448 1 47 TYR QD 1 48 HIS HA 5.340 . 5.340 3.356 2.955 3.662 . 0 0 "[ . 1 . 2]" 1
449 1 47 TYR QD 1 48 HIS HD2 4.590 . 4.590 2.492 2.037 2.809 . 0 0 "[ . 1 . 2]" 1
450 1 47 TYR QD 1 48 HIS HE1 5.470 . 5.470 4.589 4.245 5.084 . 0 0 "[ . 1 . 2]" 1
451 1 47 TYR QD 1 48 HIS H 4.940 . 4.940 3.234 2.832 3.484 . 0 0 "[ . 1 . 2]" 1
452 1 47 TYR QE 1 48 HIS HA 5.200 . 5.200 4.513 4.109 4.757 . 0 0 "[ . 1 . 2]" 1
453 1 47 TYR QE 1 48 HIS HD2 4.820 . 4.820 4.517 4.157 4.834 0.014 3 0 "[ . 1 . 2]" 1
454 1 47 TYR QE 1 48 HIS HE1 5.500 . 5.500 4.471 3.837 5.505 0.005 14 0 "[ . 1 . 2]" 1
455 1 47 TYR H 1 47 TYR QB 2.820 . 2.820 2.212 2.161 2.240 . 0 0 "[ . 1 . 2]" 1
456 1 47 TYR H 1 47 TYR HB3 3.230 . 3.230 2.407 2.328 2.466 . 0 0 "[ . 1 . 2]" 1
457 1 47 TYR H 1 47 TYR HB2 3.230 . 3.230 2.581 2.514 2.623 . 0 0 "[ . 1 . 2]" 1
458 1 47 TYR H 1 47 TYR QD 4.400 . 4.400 4.182 4.141 4.219 . 0 0 "[ . 1 . 2]" 1
459 1 47 TYR H 1 48 HIS H 3.710 . 3.710 2.722 2.654 2.858 . 0 0 "[ . 1 . 2]" 1
460 1 48 HIS HA 1 48 HIS HD2 3.930 . 3.930 3.802 3.326 3.977 0.047 13 0 "[ . 1 . 2]" 1
461 1 48 HIS H 1 48 HIS QB 3.360 . 3.360 2.271 2.218 2.332 . 0 0 "[ . 1 . 2]" 1
462 1 48 HIS H 1 48 HIS HB3 4.020 . 4.020 3.577 3.555 3.606 . 0 0 "[ . 1 . 2]" 1
463 1 48 HIS H 1 48 HIS HB2 4.020 . 4.020 2.297 2.241 2.362 . 0 0 "[ . 1 . 2]" 1
464 1 48 HIS H 1 48 HIS HD2 4.750 . 4.750 2.730 2.488 2.898 . 0 0 "[ . 1 . 2]" 1
465 1 49 ALA H 1 49 ALA MB 3.420 . 3.420 2.278 2.241 2.332 . 0 0 "[ . 1 . 2]" 1
466 1 49 ALA H 1 50 ALA H 4.520 . 4.520 2.419 2.267 2.557 . 0 0 "[ . 1 . 2]" 1
467 1 50 ALA HA 1 51 ASP H 2.860 . 2.860 2.139 2.041 2.308 . 0 0 "[ . 1 . 2]" 1
468 1 50 ALA MB 1 51 ASP H 3.410 . 3.410 2.935 2.366 3.359 . 0 0 "[ . 1 . 2]" 1
469 1 50 ALA H 1 51 ASP H 4.570 . 4.570 4.460 4.263 4.568 . 0 0 "[ . 1 . 2]" 1
470 1 51 ASP H 1 51 ASP QB 3.140 . 3.140 2.574 2.241 3.116 . 0 0 "[ . 1 . 2]" 1
471 1 51 ASP H 1 51 ASP HB3 3.910 . 3.910 2.765 2.411 3.697 . 0 0 "[ . 1 . 2]" 1
472 1 51 ASP H 1 51 ASP HB2 3.910 . 3.910 3.190 2.569 3.904 . 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 30
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 51.931
_Distance_constraint_stats_list.Viol_max 0.083
_Distance_constraint_stats_list.Viol_rms 0.0119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0234
_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 20 ALA 0.469 0.068 4 0 "[ . 1 . 2]"
1 21 ALA 0.086 0.042 8 0 "[ . 1 . 2]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 0.095 0.032 3 0 "[ . 1 . 2]"
1 24 GLU 0.679 0.083 19 0 "[ . 1 . 2]"
1 25 TRP 0.504 0.059 10 0 "[ . 1 . 2]"
1 26 ALA 0.158 0.050 12 0 "[ . 1 . 2]"
1 27 ARG 0.095 0.032 3 0 "[ . 1 . 2]"
1 28 ARG 0.210 0.083 19 0 "[ . 1 . 2]"
1 29 ASN 0.418 0.059 10 0 "[ . 1 . 2]"
1 30 GLY 0.111 0.050 12 0 "[ . 1 . 2]"
1 31 HIS 0.047 0.022 2 0 "[ . 1 . 2]"
1 40 PRO 0.156 0.060 19 0 "[ . 1 . 2]"
1 41 ALA 0.006 0.006 10 0 "[ . 1 . 2]"
1 42 ASP 0.221 0.064 2 0 "[ . 1 . 2]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ILE 0.350 0.060 19 0 "[ . 1 . 2]"
1 45 ASP 0.396 0.078 19 0 "[ . 1 . 2]"
1 46 ALA 0.415 0.064 2 0 "[ . 1 . 2]"
1 47 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 HIS 0.193 0.029 3 0 "[ . 1 . 2]"
1 49 ALA 0.391 0.078 19 0 "[ . 1 . 2]"
1 50 ALA 0.194 0.058 6 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 20 ALA O 1 24 GLU H 2.000 . 2.000 1.991 1.837 2.068 0.068 4 0 "[ . 1 . 2]" 2
2 1 20 ALA O 1 24 GLU N 3.000 2.700 3.000 2.925 2.789 3.015 0.015 4 0 "[ . 1 . 2]" 2
3 1 21 ALA O 1 25 TRP H 2.000 . 2.000 1.886 1.752 2.042 0.042 8 0 "[ . 1 . 2]" 2
4 1 21 ALA O 1 25 TRP N 3.000 2.700 3.000 2.840 2.680 3.006 0.020 4 0 "[ . 1 . 2]" 2
5 1 22 ILE O 1 26 ALA H 2.000 . 2.000 1.901 1.820 1.970 . 0 0 "[ . 1 . 2]" 2
6 1 22 ILE O 1 26 ALA N 3.000 2.700 3.000 2.824 2.755 2.908 . 0 0 "[ . 1 . 2]" 2
7 1 23 ARG O 1 27 ARG H 2.000 . 2.000 1.922 1.785 2.032 0.032 3 0 "[ . 1 . 2]" 2
8 1 23 ARG O 1 27 ARG N 3.000 2.700 3.000 2.852 2.734 2.982 . 0 0 "[ . 1 . 2]" 2
9 1 24 GLU O 1 28 ARG H 2.000 . 2.000 1.924 1.789 2.083 0.083 19 0 "[ . 1 . 2]" 2
10 1 24 GLU O 1 28 ARG N 3.000 2.700 3.000 2.799 2.689 2.909 0.011 6 0 "[ . 1 . 2]" 2
11 1 25 TRP O 1 29 ASN H 2.000 . 2.000 2.011 1.884 2.059 0.059 10 0 "[ . 1 . 2]" 2
12 1 25 TRP O 1 29 ASN N 3.000 2.700 3.000 2.925 2.818 2.998 . 0 0 "[ . 1 . 2]" 2
13 1 26 ALA O 1 30 GLY H 2.000 . 2.000 1.861 1.744 2.050 0.050 12 0 "[ . 1 . 2]" 2
14 1 26 ALA O 1 30 GLY N 3.000 2.700 3.000 2.747 2.691 2.854 0.009 6 0 "[ . 1 . 2]" 2
15 1 26 ALA O 1 31 HIS H 2.000 . 2.000 1.818 1.733 2.022 0.022 2 0 "[ . 1 . 2]" 2
16 1 26 ALA O 1 31 HIS N 3.000 2.700 3.000 2.769 2.715 2.938 . 0 0 "[ . 1 . 2]" 2
17 1 40 PRO O 1 44 ILE H 2.000 . 2.000 1.993 1.932 2.060 0.060 19 0 "[ . 1 . 2]" 2
18 1 40 PRO O 1 44 ILE N 3.000 2.700 3.000 2.916 2.867 2.972 . 0 0 "[ . 1 . 2]" 2
19 1 41 ALA O 1 45 ASP H 2.000 . 2.000 1.876 1.779 2.006 0.006 10 0 "[ . 1 . 2]" 2
20 1 41 ALA O 1 45 ASP N 3.000 2.700 3.000 2.823 2.719 2.949 . 0 0 "[ . 1 . 2]" 2
21 1 42 ASP O 1 46 ALA H 2.000 . 2.000 1.977 1.844 2.064 0.064 2 0 "[ . 1 . 2]" 2
22 1 42 ASP O 1 46 ALA N 3.000 2.700 3.000 2.891 2.763 3.005 0.005 2 0 "[ . 1 . 2]" 2
23 1 43 VAL O 1 47 TYR H 2.000 . 2.000 1.819 1.777 1.887 . 0 0 "[ . 1 . 2]" 2
24 1 43 VAL O 1 47 TYR N 3.000 2.700 3.000 2.749 2.713 2.813 . 0 0 "[ . 1 . 2]" 2
25 1 44 ILE O 1 48 HIS H 2.000 . 2.000 1.973 1.831 2.029 0.029 3 0 "[ . 1 . 2]" 2
26 1 44 ILE O 1 48 HIS N 3.000 2.700 3.000 2.903 2.803 2.957 . 0 0 "[ . 1 . 2]" 2
27 1 45 ASP O 1 49 ALA H 2.000 . 2.000 1.987 1.861 2.078 0.078 19 0 "[ . 1 . 2]" 2
28 1 45 ASP O 1 49 ALA N 3.000 2.700 3.000 2.814 2.750 2.926 . 0 0 "[ . 1 . 2]" 2
29 1 46 ALA O 1 50 ALA H 2.000 . 2.000 1.903 1.735 2.058 0.058 6 0 "[ . 1 . 2]" 2
30 1 46 ALA O 1 50 ALA N 3.000 2.700 3.000 2.766 2.675 2.817 0.025 19 0 "[ . 1 . 2]" 2
stop_
save_
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