NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469533 |
2afp   |
4452 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2afp
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 572
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 73.100
_Distance_constraint_stats_list.Viol_max 0.520
_Distance_constraint_stats_list.Viol_rms 0.0350
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.1008
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLN 0.000 0.000 . 0 "[ .]"
1 2 ARG 0.000 0.000 . 0 "[ .]"
1 3 ALA 0.000 0.000 . 0 "[ .]"
1 6 ASN 0.000 0.000 . 0 "[ .]"
1 7 CYS 0.000 0.000 . 0 "[ .]"
1 9 ALA 0.000 0.000 . 0 "[ .]"
1 10 GLY 0.000 0.000 . 0 "[ .]"
1 11 TRP 0.000 0.000 . 0 "[ .]"
1 12 GLN 0.108 0.073 4 0 "[ .]"
1 14 LEU 0.000 0.000 . 0 "[ .]"
1 15 GLY 0.000 0.000 . 0 "[ .]"
1 16 ASP 0.000 0.000 . 0 "[ .]"
1 17 ARG 0.335 0.277 5 0 "[ .]"
1 18 CYS 0.335 0.277 5 0 "[ .]"
1 19 ILE 0.395 0.078 3 0 "[ .]"
1 20 TYR 0.339 0.078 3 0 "[ .]"
1 21 TYR 0.000 0.000 . 0 "[ .]"
1 22 GLU 0.468 0.138 5 0 "[ .]"
1 23 THR 0.000 0.000 . 0 "[ .]"
1 24 THR 0.000 0.000 . 0 "[ .]"
1 25 ALA 0.141 0.076 1 0 "[ .]"
1 26 MET 0.287 0.089 2 0 "[ .]"
1 27 THR 0.608 0.173 2 0 "[ .]"
1 28 TRP 0.093 0.045 5 0 "[ .]"
1 29 ALA 0.000 0.000 . 0 "[ .]"
1 30 LEU 0.765 0.173 2 0 "[ .]"
1 31 ALA 0.000 0.000 . 0 "[ .]"
1 32 GLU 0.000 0.000 . 0 "[ .]"
1 33 THR 0.157 0.045 5 0 "[ .]"
1 34 ASN 0.000 0.000 . 0 "[ .]"
1 35 CYS 0.000 0.000 . 0 "[ .]"
1 36 MET 0.000 0.000 . 0 "[ .]"
1 37 LYS 0.045 0.044 3 0 "[ .]"
1 38 LEU 0.020 0.020 4 0 "[ .]"
1 39 GLY 0.045 0.044 3 0 "[ .]"
1 40 GLY 0.020 0.020 4 0 "[ .]"
1 41 HIS 0.000 0.000 . 0 "[ .]"
1 42 LEU 0.048 0.030 2 0 "[ .]"
1 43 ALA 0.033 0.023 3 0 "[ .]"
1 44 SER 0.000 0.000 . 0 "[ .]"
1 46 HIS 0.000 0.000 . 0 "[ .]"
1 47 SER 0.114 0.056 5 0 "[ .]"
1 48 GLN 0.081 0.056 5 0 "[ .]"
1 49 GLU 0.000 0.000 . 0 "[ .]"
1 50 GLU 0.033 0.017 2 0 "[ .]"
1 51 HIS 0.060 0.051 2 0 "[ .]"
1 52 SER 0.000 0.000 . 0 "[ .]"
1 53 PHE 0.000 0.000 . 0 "[ .]"
1 54 ILE 0.135 0.051 2 0 "[ .]"
1 55 GLN 0.216 0.113 4 0 "[ .]"
1 56 THR 0.000 0.000 . 0 "[ .]"
1 57 LEU 0.000 0.000 . 0 "[ .]"
1 58 ASN 0.748 0.465 2 0 "[ .]"
1 59 ALA 0.000 0.000 . 0 "[ .]"
1 60 GLY 0.465 0.465 2 0 "[ .]"
1 61 VAL 2.207 0.520 1 1 "[+ .]"
1 62 VAL 0.000 0.000 . 0 "[ .]"
1 63 TRP 1.916 0.374 2 0 "[ .]"
1 64 ILE 0.084 0.084 3 0 "[ .]"
1 65 GLY 0.000 0.000 . 0 "[ .]"
1 66 GLY 0.030 0.016 2 0 "[ .]"
1 67 SER 0.558 0.245 3 0 "[ .]"
1 68 ALA 0.015 0.015 3 0 "[ .]"
1 69 CYS 0.000 0.000 . 0 "[ .]"
1 70 LEU 0.000 0.000 . 0 "[ .]"
1 71 GLN 0.000 0.000 . 0 "[ .]"
1 72 ALA 0.000 0.000 . 0 "[ .]"
1 73 GLY 0.000 0.000 . 0 "[ .]"
1 74 ALA 0.312 0.312 5 0 "[ .]"
1 75 TRP 0.312 0.312 5 0 "[ .]"
1 76 THR 0.536 0.245 3 0 "[ .]"
1 77 TRP 0.172 0.091 4 0 "[ .]"
1 78 SER 0.182 0.053 4 0 "[ .]"
1 79 ASP 0.092 0.072 1 0 "[ .]"
1 80 GLY 0.105 0.053 4 0 "[ .]"
1 81 THR 0.197 0.091 4 0 "[ .]"
1 83 MET 0.315 0.285 1 0 "[ .]"
1 84 ASN 0.446 0.285 1 0 "[ .]"
1 85 PHE 0.000 0.000 . 0 "[ .]"
1 86 ARG 0.011 0.011 4 0 "[ .]"
1 87 SER 0.000 0.000 . 0 "[ .]"
1 88 TRP 0.011 0.011 4 0 "[ .]"
1 89 CYS 0.015 0.015 1 0 "[ .]"
1 90 SER 0.000 0.000 . 0 "[ .]"
1 92 LYS 0.000 0.000 . 0 "[ .]"
1 94 ASP 0.000 0.000 . 0 "[ .]"
1 95 ASP 0.026 0.026 5 0 "[ .]"
1 97 LEU 0.000 0.000 . 0 "[ .]"
1 98 ALA 0.000 0.000 . 0 "[ .]"
1 99 ALA 0.026 0.026 5 0 "[ .]"
1 100 CYS 0.000 0.000 . 0 "[ .]"
1 101 CYS 0.221 0.099 3 0 "[ .]"
1 102 MET 0.014 0.014 2 0 "[ .]"
1 103 GLN 0.305 0.093 3 0 "[ .]"
1 104 MET 0.000 0.000 . 0 "[ .]"
1 105 THR 0.134 0.064 5 0 "[ .]"
1 106 ALA 0.000 0.000 . 0 "[ .]"
1 107 ALA 1.138 0.374 4 0 "[ .]"
1 108 ALA 0.788 0.330 5 0 "[ .]"
1 109 ASP 1.544 0.416 3 0 "[ .]"
1 110 GLN 2.599 0.416 3 0 "[ .]"
1 111 CYS 0.788 0.330 5 0 "[ .]"
1 112 TRP 0.066 0.051 3 0 "[ .]"
1 113 ASP 0.151 0.093 3 0 "[ .]"
1 114 ASP 0.069 0.055 5 0 "[ .]"
1 117 CYS 0.221 0.099 3 0 "[ .]"
1 119 ALA 0.984 0.289 2 0 "[ .]"
1 120 SER 0.263 0.108 1 0 "[ .]"
1 121 HIS 5.187 0.520 1 1 "[+ .]"
1 122 LYS 0.000 0.000 . 0 "[ .]"
1 123 SER 0.000 0.000 . 0 "[ .]"
1 124 VAL 0.266 0.062 3 0 "[ .]"
1 125 CYS 0.365 0.138 5 0 "[ .]"
1 126 ALA 0.058 0.030 2 0 "[ .]"
1 127 MET 0.000 0.000 . 0 "[ .]"
1 128 THR 0.000 0.000 . 0 "[ .]"
1 129 PHE 0.000 0.000 . 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ARG H 1 2 ARG HA 2.700 . 4.000 2.816 2.301 2.961 . 0 0 "[ .]" 1
2 1 2 ARG H 1 2 ARG QB 3.480 . 5.080 2.754 2.368 3.205 . 0 0 "[ .]" 1
3 1 1 GLN QB 1 2 ARG H 3.850 . 6.300 3.286 2.038 4.036 . 0 0 "[ .]" 1
4 1 2 ARG QB 1 3 ALA H 3.100 . 4.800 3.311 2.364 4.009 . 0 0 "[ .]" 1
5 1 3 ALA H 1 3 ALA HA 2.720 . 4.040 2.893 2.855 2.943 . 0 0 "[ .]" 1
6 1 3 ALA H 1 3 ALA MB 2.800 . 4.200 2.591 2.270 2.843 . 0 0 "[ .]" 1
7 1 2 ARG HA 1 3 ALA H 2.360 . 3.330 2.453 2.261 2.904 . 0 0 "[ .]" 1
8 1 6 ASN H 1 6 ASN HA 2.890 . 4.380 2.791 2.299 2.947 . 0 0 "[ .]" 1
9 1 7 CYS H 1 7 CYS HA 2.790 . 4.180 2.792 2.295 2.951 . 0 0 "[ .]" 1
10 1 6 ASN HA 1 7 CYS H 2.540 . 3.680 2.985 2.141 3.569 . 0 0 "[ .]" 1
11 1 9 ALA H 1 9 ALA HA 2.710 . 4.010 2.754 2.298 2.935 . 0 0 "[ .]" 1
12 1 9 ALA H 1 9 ALA MB 2.650 . 3.900 2.710 2.252 2.904 . 0 0 "[ .]" 1
13 1 10 GLY H 1 11 TRP H 3.140 . 4.880 2.827 2.389 3.778 . 0 0 "[ .]" 1
14 1 9 ALA HA 1 10 GLY H 3.020 . 4.640 2.872 2.345 3.544 . 0 0 "[ .]" 1
15 1 9 ALA MB 1 10 GLY H 3.850 . 6.300 2.847 2.025 3.633 . 0 0 "[ .]" 1
16 1 10 GLY QA 1 11 TRP H 2.790 . 4.180 2.674 2.430 2.805 . 0 0 "[ .]" 1
17 1 9 ALA MB 1 11 TRP H 3.560 . 5.710 4.180 2.918 4.650 . 0 0 "[ .]" 1
18 1 11 TRP H 1 11 TRP QB 2.700 . 4.000 2.662 2.240 3.081 . 0 0 "[ .]" 1
19 1 11 TRP H 1 12 GLN H 3.630 . 5.860 3.990 2.395 4.624 . 0 0 "[ .]" 1
20 1 11 TRP H 1 11 TRP HA 2.720 . 4.040 2.801 2.295 2.937 . 0 0 "[ .]" 1
21 1 11 TRP QB 1 12 GLN H 3.480 . 4.720 2.023 1.859 2.431 . 0 0 "[ .]" 1
22 1 12 GLN H 1 12 GLN QB 3.210 . 4.900 2.561 2.523 2.618 . 0 0 "[ .]" 1
23 1 12 GLN H 1 12 GLN HA 2.690 . 3.980 2.944 2.940 2.948 . 0 0 "[ .]" 1
24 1 12 GLN H 1 19 ILE H 3.170 . 4.940 3.470 2.786 3.934 . 0 0 "[ .]" 1
25 1 12 GLN H 1 19 ILE HA 3.410 . 5.410 5.410 5.312 5.483 0.073 4 0 "[ .]" 1
26 1 14 LEU H 1 19 ILE H 3.530 . 5.660 3.891 3.013 5.113 . 0 0 "[ .]" 1
27 1 14 LEU H 1 15 GLY H 3.580 . 5.760 3.567 2.816 4.642 . 0 0 "[ .]" 1
28 1 14 LEU H 1 14 LEU HA 2.700 . 4.000 2.822 2.819 2.828 . 0 0 "[ .]" 1
29 1 14 LEU H 1 14 LEU QB 3.040 . 4.680 2.231 2.126 2.322 . 0 0 "[ .]" 1
30 1 14 LEU H 1 14 LEU QD 3.150 . 4.890 3.189 2.078 3.632 . 0 0 "[ .]" 1
31 1 14 LEU HA 1 15 GLY H 3.020 . 4.640 3.022 2.149 3.575 . 0 0 "[ .]" 1
32 1 15 GLY H 1 16 ASP H 3.560 . 5.710 2.795 1.977 4.096 . 0 0 "[ .]" 1
33 1 16 ASP H 1 17 ARG H 2.600 . 3.800 2.245 1.885 3.006 . 0 0 "[ .]" 1
34 1 15 GLY QA 1 16 ASP H 2.580 . 3.590 2.487 2.225 2.691 . 0 0 "[ .]" 1
35 1 16 ASP H 1 16 ASP QB 2.800 . 4.200 2.776 2.544 3.126 . 0 0 "[ .]" 1
36 1 16 ASP H 1 16 ASP HA 2.710 . 4.010 2.930 2.891 2.953 . 0 0 "[ .]" 1
37 1 16 ASP HA 1 17 ARG H 2.810 . 4.220 3.192 2.427 3.560 . 0 0 "[ .]" 1
38 1 17 ARG H 1 18 CYS H 2.900 . 4.390 4.295 4.093 4.437 0.047 3 0 "[ .]" 1
39 1 15 GLY QA 1 17 ARG H 2.980 . 4.550 4.114 4.059 4.162 . 0 0 "[ .]" 1
40 1 16 ASP QB 1 17 ARG H 3.290 . 5.180 3.101 2.342 4.024 . 0 0 "[ .]" 1
41 1 17 ARG H 1 17 ARG QB 2.650 . 3.910 2.835 2.541 3.347 . 0 0 "[ .]" 1
42 1 17 ARG H 1 17 ARG HA 2.720 . 4.040 2.774 2.304 2.946 . 0 0 "[ .]" 1
43 1 18 CYS H 1 18 CYS HA 2.830 . 4.260 2.929 2.877 2.944 . 0 0 "[ .]" 1
44 1 18 CYS H 1 18 CYS QB 2.940 . 3.910 2.624 2.560 2.810 . 0 0 "[ .]" 1
45 1 18 CYS H 1 126 ALA MB 3.850 . 6.300 5.018 4.445 5.253 . 0 0 "[ .]" 1
46 1 18 CYS H 1 127 MET H 2.610 . 3.820 3.712 3.447 3.796 . 0 0 "[ .]" 1
47 1 17 ARG QB 1 18 CYS H 2.440 . 3.490 1.909 1.897 1.921 . 0 0 "[ .]" 1
48 1 17 ARG HA 1 18 CYS H 2.300 . 3.200 2.950 2.768 3.477 0.277 5 0 "[ .]" 1
49 1 18 CYS H 1 128 THR HA 2.860 . 4.320 3.341 3.110 3.723 . 0 0 "[ .]" 1
50 1 18 CYS QB 1 19 ILE H 3.520 . 5.000 3.238 2.992 3.421 . 0 0 "[ .]" 1
51 1 19 ILE H 1 19 ILE HB 3.060 . 4.720 3.337 3.260 3.460 . 0 0 "[ .]" 1
52 1 19 ILE H 1 19 ILE HA 2.690 . 3.990 2.920 2.888 2.940 . 0 0 "[ .]" 1
53 1 18 CYS HA 1 19 ILE H 2.690 . 3.990 2.180 2.145 2.250 . 0 0 "[ .]" 1
54 1 12 GLN HA 1 19 ILE H 3.680 . 5.950 4.869 4.440 5.028 . 0 0 "[ .]" 1
55 1 20 TYR H 1 126 ALA HA 2.810 . 4.220 2.860 2.561 3.336 . 0 0 "[ .]" 1
56 1 20 TYR H 1 20 TYR HA 2.750 . 4.100 2.954 2.951 2.955 . 0 0 "[ .]" 1
57 1 20 TYR H 1 20 TYR QB 2.710 . 3.410 2.517 2.489 2.545 . 0 0 "[ .]" 1
58 1 20 TYR H 1 21 TYR H 3.370 . 5.340 4.392 4.302 4.452 . 0 0 "[ .]" 1
59 1 19 ILE MD 1 20 TYR H 2.780 . 4.160 3.583 3.573 3.600 . 0 0 "[ .]" 1
60 1 19 ILE HA 1 20 TYR H 2.270 . 3.150 2.355 2.326 2.389 . 0 0 "[ .]" 1
61 1 19 ILE HB 1 20 TYR H 2.570 . 3.740 3.797 3.780 3.818 0.078 3 0 "[ .]" 1
62 1 20 TYR H 1 125 CYS QB 3.080 . 4.350 3.567 3.336 3.744 . 0 0 "[ .]" 1
63 1 19 ILE H 1 20 TYR H 3.180 . 4.960 4.399 4.360 4.419 . 0 0 "[ .]" 1
64 1 20 TYR H 1 125 CYS H 2.650 . 3.890 3.691 3.339 3.942 0.052 4 0 "[ .]" 1
65 1 20 TYR H 1 126 ALA MB 3.850 . 6.300 4.021 3.809 4.338 . 0 0 "[ .]" 1
66 1 21 TYR H 1 21 TYR HA 2.730 . 4.050 2.872 2.855 2.887 . 0 0 "[ .]" 1
67 1 20 TYR QB 1 21 TYR H 2.790 . 4.180 2.193 1.971 2.704 . 0 0 "[ .]" 1
68 1 21 TYR H 1 21 TYR QB 2.450 . 3.430 2.866 2.800 2.925 . 0 0 "[ .]" 1
69 1 20 TYR HA 1 21 TYR H 2.270 . 3.140 2.558 2.420 2.751 . 0 0 "[ .]" 1
70 1 21 TYR H 1 22 GLU H 3.190 . 4.970 4.307 4.285 4.331 . 0 0 "[ .]" 1
71 1 22 GLU H 1 22 GLU QB 2.590 . 3.780 2.674 2.636 2.757 . 0 0 "[ .]" 1
72 1 21 TYR HA 1 22 GLU H 2.300 . 3.200 2.319 2.291 2.354 . 0 0 "[ .]" 1
73 1 22 GLU H 1 124 VAL HA 2.730 . 4.060 4.091 4.066 4.108 0.048 4 0 "[ .]" 1
74 1 21 TYR QB 1 22 GLU H 2.780 . 4.160 3.298 3.080 3.537 . 0 0 "[ .]" 1
75 1 22 GLU H 1 22 GLU HA 2.730 . 4.050 2.949 2.942 2.953 . 0 0 "[ .]" 1
76 1 22 GLU H 1 23 THR H 3.290 . 5.180 4.395 4.344 4.434 . 0 0 "[ .]" 1
77 1 22 GLU QB 1 23 THR H 3.120 . 4.840 2.285 1.981 2.672 . 0 0 "[ .]" 1
78 1 22 GLU HA 1 23 THR H 2.350 . 3.300 2.561 2.419 2.676 . 0 0 "[ .]" 1
79 1 23 THR H 1 24 THR H 2.580 . 3.760 2.073 1.924 2.258 . 0 0 "[ .]" 1
80 1 23 THR H 1 23 THR HA 2.700 . 4.000 2.944 2.943 2.946 . 0 0 "[ .]" 1
81 1 22 GLU QB 1 24 THR H 3.480 . 5.100 3.186 2.401 4.096 . 0 0 "[ .]" 1
82 1 24 THR H 1 24 THR HB 2.440 . 3.490 2.947 2.653 3.282 . 0 0 "[ .]" 1
83 1 24 THR H 1 24 THR HA 2.710 . 4.010 2.860 2.777 2.960 . 0 0 "[ .]" 1
84 1 23 THR HA 1 24 THR H 3.080 . 4.760 3.315 2.933 3.565 . 0 0 "[ .]" 1
85 1 24 THR H 1 25 ALA H 3.170 . 4.940 4.516 4.412 4.594 . 0 0 "[ .]" 1
86 1 24 THR HB 1 25 ALA H 2.760 . 4.120 3.913 3.800 4.081 . 0 0 "[ .]" 1
87 1 25 ALA H 1 25 ALA HA 2.720 . 4.040 2.800 2.793 2.814 . 0 0 "[ .]" 1
88 1 24 THR HA 1 25 ALA H 2.170 . 2.940 2.198 2.165 2.269 . 0 0 "[ .]" 1
89 1 25 ALA H 1 25 ALA MB 2.460 . 3.520 2.132 2.032 2.265 . 0 0 "[ .]" 1
90 1 25 ALA H 1 121 HIS HA 3.490 . 5.580 5.550 5.312 5.656 0.076 1 0 "[ .]" 1
91 1 26 MET H 1 26 MET QB 3.290 . 4.500 3.165 2.755 3.340 . 0 0 "[ .]" 1
92 1 25 ALA MB 1 26 MET H 2.880 . 4.360 3.392 3.110 3.580 . 0 0 "[ .]" 1
93 1 25 ALA HA 1 26 MET H 2.310 . 3.230 2.145 2.091 2.235 . 0 0 "[ .]" 1
94 1 26 MET H 1 26 MET HA 2.710 . 4.030 2.926 2.877 2.962 . 0 0 "[ .]" 1
95 1 26 MET H 1 121 HIS H 2.450 . 3.500 3.557 3.519 3.589 0.089 2 0 "[ .]" 1
96 1 26 MET H 1 122 LYS HA 2.790 . 4.190 3.040 2.782 3.506 . 0 0 "[ .]" 1
97 1 26 MET H 1 27 THR H 3.400 . 5.390 3.853 3.692 4.195 . 0 0 "[ .]" 1
98 1 27 THR H 1 121 HIS H 3.400 . 5.400 3.749 3.295 4.245 . 0 0 "[ .]" 1
99 1 27 THR H 1 30 LEU H 3.100 . 4.800 3.805 3.714 3.942 . 0 0 "[ .]" 1
100 1 27 THR H 1 30 LEU QB 2.710 . 4.010 2.976 2.699 3.449 . 0 0 "[ .]" 1
101 1 26 MET QB 1 27 THR H 2.540 . 3.690 3.477 3.371 3.531 . 0 0 "[ .]" 1
102 1 27 THR H 1 28 TRP H 3.710 . 6.010 4.158 2.834 4.497 . 0 0 "[ .]" 1
103 1 27 THR H 1 27 THR HA 2.720 . 4.040 2.832 2.829 2.840 . 0 0 "[ .]" 1
104 1 26 MET HA 1 27 THR H 2.300 . 3.200 2.123 2.100 2.172 . 0 0 "[ .]" 1
105 1 27 THR H 1 30 LEU HG 3.190 . 4.980 4.466 4.089 4.818 . 0 0 "[ .]" 1
106 1 27 THR H 1 27 THR HB 3.120 . 4.840 2.015 1.991 2.029 . 0 0 "[ .]" 1
107 1 28 TRP H 1 28 TRP QB 3.020 . 4.640 2.161 1.982 2.808 . 0 0 "[ .]" 1
108 1 27 THR HA 1 28 TRP H 3.030 . 4.660 2.642 2.364 3.531 . 0 0 "[ .]" 1
109 1 28 TRP H 1 29 ALA H 3.120 . 4.840 3.045 2.084 3.351 . 0 0 "[ .]" 1
110 1 28 TRP HE1 1 101 CYS QB 3.850 . 6.300 3.789 3.272 4.070 . 0 0 "[ .]" 1
111 1 28 TRP HE1 1 78 SER HA 3.560 . 5.710 5.654 5.361 5.755 0.045 5 0 "[ .]" 1
112 1 28 TRP HE1 1 66 GLY H 3.830 . 6.260 5.093 3.993 6.276 0.016 2 0 "[ .]" 1
113 1 28 TRP HE1 1 64 ILE H 3.650 . 5.890 3.832 2.591 5.223 . 0 0 "[ .]" 1
114 1 29 ALA H 1 29 ALA MB 2.660 . 3.920 2.200 2.157 2.241 . 0 0 "[ .]" 1
115 1 28 TRP QB 1 29 ALA H 2.790 . 4.180 2.249 2.196 2.380 . 0 0 "[ .]" 1
116 1 29 ALA H 1 30 LEU H 2.750 . 4.110 2.819 2.578 2.898 . 0 0 "[ .]" 1
117 1 29 ALA H 1 29 ALA HA 2.710 . 4.010 2.799 2.767 2.829 . 0 0 "[ .]" 1
118 1 30 LEU H 1 32 GLU H 3.780 . 6.160 4.610 4.554 4.686 . 0 0 "[ .]" 1
119 1 30 LEU H 1 30 LEU QB 2.600 . 3.360 2.338 2.271 2.506 . 0 0 "[ .]" 1
120 1 30 LEU H 1 30 LEU HG 2.710 . 4.010 2.575 2.443 2.695 . 0 0 "[ .]" 1
121 1 26 MET QB 1 30 LEU H 3.700 . 5.220 4.109 4.000 4.271 . 0 0 "[ .]" 1
122 1 30 LEU H 1 31 ALA H 2.540 . 3.680 2.441 2.106 2.644 . 0 0 "[ .]" 1
123 1 30 LEU H 1 33 THR HB 3.370 . 5.340 5.317 5.102 5.385 0.045 5 0 "[ .]" 1
124 1 27 THR HB 1 30 LEU H 2.810 . 4.230 4.352 4.317 4.403 0.173 2 0 "[ .]" 1
125 1 30 LEU H 1 30 LEU QD 3.650 . 5.620 3.234 3.158 3.307 . 0 0 "[ .]" 1
126 1 29 ALA HA 1 30 LEU H 3.120 . 4.840 3.562 3.503 3.582 . 0 0 "[ .]" 1
127 1 30 LEU H 1 30 LEU HA 2.710 . 4.010 2.885 2.826 2.946 . 0 0 "[ .]" 1
128 1 30 LEU QD 1 31 ALA H 3.850 . 6.300 4.118 4.075 4.145 . 0 0 "[ .]" 1
129 1 31 ALA H 1 33 THR H 3.400 . 5.400 4.073 3.835 4.216 . 0 0 "[ .]" 1
130 1 30 LEU QB 1 31 ALA H 2.860 . 4.320 2.690 2.569 2.829 . 0 0 "[ .]" 1
131 1 31 ALA H 1 31 ALA HA 2.710 . 4.030 2.844 2.841 2.845 . 0 0 "[ .]" 1
132 1 31 ALA H 1 31 ALA MB 2.680 . 3.960 2.185 2.104 2.252 . 0 0 "[ .]" 1
133 1 30 LEU HA 1 31 ALA H 2.980 . 4.560 3.521 3.492 3.551 . 0 0 "[ .]" 1
134 1 31 ALA H 1 32 GLU H 3.120 . 4.840 2.916 2.784 3.004 . 0 0 "[ .]" 1
135 1 26 MET QB 1 31 ALA H 3.310 . 5.100 3.121 2.879 3.409 . 0 0 "[ .]" 1
136 1 32 GLU H 1 33 THR H 3.110 . 4.820 2.935 2.780 3.061 . 0 0 "[ .]" 1
137 1 30 LEU HA 1 33 THR H 2.810 . 4.220 4.069 3.688 4.249 0.029 2 0 "[ .]" 1
138 1 33 THR H 1 35 CYS H 3.430 . 5.450 4.023 3.720 4.600 . 0 0 "[ .]" 1
139 1 33 THR H 1 33 THR HB 2.540 . 3.680 2.549 2.473 2.608 . 0 0 "[ .]" 1
140 1 33 THR H 1 33 THR HA 2.710 . 4.010 2.799 2.752 2.818 . 0 0 "[ .]" 1
141 1 33 THR H 1 34 ASN H 2.910 . 4.420 2.926 2.864 2.991 . 0 0 "[ .]" 1
142 1 34 ASN H 1 34 ASN QB 2.830 . 4.270 2.319 2.166 2.587 . 0 0 "[ .]" 1
143 1 31 ALA HA 1 34 ASN H 3.150 . 4.900 3.990 3.901 4.099 . 0 0 "[ .]" 1
144 1 33 THR HA 1 34 ASN H 3.530 . 5.660 3.568 3.542 3.578 . 0 0 "[ .]" 1
145 1 34 ASN H 1 34 ASN HA 2.690 . 3.980 2.825 2.822 2.826 . 0 0 "[ .]" 1
146 1 34 ASN H 1 35 CYS H 2.880 . 4.360 2.660 2.611 2.784 . 0 0 "[ .]" 1
147 1 35 CYS H 1 35 CYS QB 2.920 . 4.430 2.199 2.180 2.249 . 0 0 "[ .]" 1
148 1 34 ASN QB 1 35 CYS H 2.760 . 4.120 2.726 2.190 3.463 . 0 0 "[ .]" 1
149 1 35 CYS H 1 35 CYS HA 2.700 . 4.000 2.832 2.831 2.834 . 0 0 "[ .]" 1
150 1 32 GLU HA 1 35 CYS H 3.210 . 5.010 3.559 3.460 3.692 . 0 0 "[ .]" 1
151 1 33 THR HA 1 36 MET H 2.950 . 4.500 3.739 3.477 4.093 . 0 0 "[ .]" 1
152 1 36 MET H 1 36 MET HA 2.710 . 4.010 2.798 2.767 2.810 . 0 0 "[ .]" 1
153 1 36 MET H 1 36 MET QB 2.830 . 4.260 2.214 2.168 2.249 . 0 0 "[ .]" 1
154 1 35 CYS QB 1 36 MET H 2.870 . 4.340 2.523 2.078 3.201 . 0 0 "[ .]" 1
155 1 37 LYS H 1 37 LYS HA 2.690 . 3.990 2.823 2.800 2.872 . 0 0 "[ .]" 1
156 1 37 LYS H 1 38 LEU H 2.740 . 4.080 2.661 2.615 2.711 . 0 0 "[ .]" 1
157 1 37 LYS H 1 39 GLY H 3.830 . 6.260 4.710 4.137 6.261 0.001 3 0 "[ .]" 1
158 1 37 LYS H 1 37 LYS QB 2.730 . 4.060 2.220 2.156 2.291 . 0 0 "[ .]" 1
159 1 36 MET HA 1 37 LYS H 3.190 . 4.970 3.533 3.497 3.561 . 0 0 "[ .]" 1
160 1 34 ASN HA 1 37 LYS H 3.100 . 4.800 3.798 3.538 4.336 . 0 0 "[ .]" 1
161 1 36 MET QB 1 37 LYS H 3.430 . 5.450 2.606 2.435 2.802 . 0 0 "[ .]" 1
162 1 38 LEU H 1 40 GLY H 3.510 . 5.620 5.057 4.709 5.640 0.020 4 0 "[ .]" 1
163 1 37 LYS HA 1 38 LEU H 2.980 . 4.560 3.507 3.480 3.562 . 0 0 "[ .]" 1
164 1 38 LEU H 1 38 LEU HA 2.700 . 4.000 2.908 2.861 2.940 . 0 0 "[ .]" 1
165 1 38 LEU H 1 38 LEU QD 3.340 . 5.280 3.292 3.057 3.558 . 0 0 "[ .]" 1
166 1 38 LEU H 1 39 GLY H 3.050 . 4.700 2.890 2.231 4.236 . 0 0 "[ .]" 1
167 1 35 CYS HA 1 38 LEU H 2.890 . 4.380 3.484 3.133 3.771 . 0 0 "[ .]" 1
168 1 38 LEU H 1 38 LEU QB 2.480 . 3.560 2.456 2.142 3.142 . 0 0 "[ .]" 1
169 1 37 LYS QB 1 38 LEU H 2.920 . 4.440 2.753 2.218 2.948 . 0 0 "[ .]" 1
170 1 38 LEU QD 1 39 GLY H 3.850 . 6.300 4.069 3.799 4.409 . 0 0 "[ .]" 1
171 1 38 LEU QB 1 39 GLY H 3.850 . 6.300 2.892 2.364 3.758 . 0 0 "[ .]" 1
172 1 37 LYS HA 1 39 GLY H 3.850 . 6.300 4.782 3.619 6.344 0.044 3 0 "[ .]" 1
173 1 39 GLY H 1 40 GLY H 3.160 . 4.920 2.867 1.967 3.545 . 0 0 "[ .]" 1
174 1 38 LEU QB 1 40 GLY H 3.850 . 6.300 4.554 2.831 5.437 . 0 0 "[ .]" 1
175 1 39 GLY QA 1 40 GLY H 3.730 . 5.420 2.466 2.119 2.961 . 0 0 "[ .]" 1
176 1 40 GLY QA 1 41 HIS H 2.720 . 4.040 2.168 2.126 2.235 . 0 0 "[ .]" 1
177 1 41 HIS H 1 41 HIS HA 2.700 . 4.000 2.844 2.811 2.916 . 0 0 "[ .]" 1
178 1 41 HIS H 1 125 CYS QB 3.480 . 5.560 4.167 3.611 4.759 . 0 0 "[ .]" 1
179 1 41 HIS H 1 126 ALA H 2.850 . 4.300 3.406 2.792 3.837 . 0 0 "[ .]" 1
180 1 41 HIS H 1 127 MET HA 3.420 . 5.440 4.604 4.435 4.826 . 0 0 "[ .]" 1
181 1 41 HIS H 1 41 HIS QB 3.060 . 4.720 3.183 2.858 3.399 . 0 0 "[ .]" 1
182 1 42 LEU H 1 42 LEU HG 2.720 . 4.040 2.490 1.983 3.940 . 0 0 "[ .]" 1
183 1 42 LEU H 1 42 LEU QB 2.570 . 3.740 2.415 2.162 2.542 . 0 0 "[ .]" 1
184 1 42 LEU H 1 42 LEU HA 2.770 . 4.130 2.810 2.790 2.822 . 0 0 "[ .]" 1
185 1 41 HIS QB 1 42 LEU H 2.740 . 4.080 1.975 1.952 2.004 . 0 0 "[ .]" 1
186 1 35 CYS QB 1 42 LEU H 3.440 . 5.470 4.670 4.177 4.918 . 0 0 "[ .]" 1
187 1 41 HIS HA 1 42 LEU H 2.400 . 3.390 2.642 2.593 2.693 . 0 0 "[ .]" 1
188 1 42 LEU H 1 42 LEU QD 2.850 . 4.300 2.872 2.223 3.172 . 0 0 "[ .]" 1
189 1 43 ALA H 1 126 ALA H 2.970 . 4.540 3.846 3.142 4.550 0.010 4 0 "[ .]" 1
190 1 43 ALA H 1 44 SER H 3.230 . 5.060 4.484 4.100 4.630 . 0 0 "[ .]" 1
191 1 43 ALA H 1 124 VAL HB 2.990 . 4.580 3.722 2.954 4.603 0.023 3 0 "[ .]" 1
192 1 42 LEU HA 1 43 ALA H 2.420 . 3.450 2.282 2.132 2.538 . 0 0 "[ .]" 1
193 1 42 LEU QB 1 43 ALA H 2.610 . 3.830 2.858 2.168 3.437 . 0 0 "[ .]" 1
194 1 43 ALA H 1 43 ALA HA 2.710 . 4.020 2.825 2.783 2.919 . 0 0 "[ .]" 1
195 1 43 ALA H 1 43 ALA MB 2.670 . 3.940 2.146 2.038 2.284 . 0 0 "[ .]" 1
196 1 43 ALA H 1 126 ALA MB 3.680 . 5.950 4.058 3.404 4.956 . 0 0 "[ .]" 1
197 1 43 ALA H 1 125 CYS HA 2.570 . 3.740 3.097 1.980 3.455 . 0 0 "[ .]" 1
198 1 42 LEU QD 1 43 ALA H 3.850 . 6.300 3.346 2.803 3.549 . 0 0 "[ .]" 1
199 1 44 SER H 1 44 SER HA 2.770 . 4.140 2.915 2.849 2.948 . 0 0 "[ .]" 1
200 1 43 ALA MB 1 44 SER H 2.970 . 4.540 2.545 2.136 3.618 . 0 0 "[ .]" 1
201 1 43 ALA HA 1 44 SER H 2.270 . 3.130 2.466 2.288 2.626 . 0 0 "[ .]" 1
202 1 44 SER H 1 126 ALA MB 3.140 . 4.880 3.337 2.679 3.861 . 0 0 "[ .]" 1
203 1 46 HIS H 1 47 SER H 2.460 . 3.510 2.130 1.945 2.604 . 0 0 "[ .]" 1
204 1 46 HIS H 1 46 HIS QB 2.520 . 3.630 2.617 2.406 2.761 . 0 0 "[ .]" 1
205 1 46 HIS H 1 46 HIS HA 2.750 . 4.100 2.940 2.923 2.962 . 0 0 "[ .]" 1
206 1 46 HIS QB 1 47 SER H 3.360 . 4.960 2.426 2.084 2.751 . 0 0 "[ .]" 1
207 1 46 HIS HA 1 47 SER H 2.980 . 4.550 3.544 3.521 3.572 . 0 0 "[ .]" 1
208 1 47 SER H 1 50 GLU H 3.370 . 5.340 4.557 4.004 5.019 . 0 0 "[ .]" 1
209 1 47 SER H 1 47 SER HA 2.710 . 4.010 2.857 2.814 2.878 . 0 0 "[ .]" 1
210 1 47 SER H 1 48 GLN H 2.950 . 4.500 4.130 2.606 4.556 0.056 5 0 "[ .]" 1
211 1 48 GLN H 1 49 GLU H 2.920 . 4.430 2.569 2.024 3.649 . 0 0 "[ .]" 1
212 1 48 GLN H 1 48 GLN QB 3.060 . 4.720 2.624 2.284 3.485 . 0 0 "[ .]" 1
213 1 48 GLN H 1 48 GLN HA 2.690 . 3.990 2.783 2.292 2.960 . 0 0 "[ .]" 1
214 1 49 GLU H 1 49 GLU HA 2.690 . 3.990 2.817 2.800 2.828 . 0 0 "[ .]" 1
215 1 49 GLU H 1 49 GLU QB 2.760 . 4.120 2.343 2.183 2.567 . 0 0 "[ .]" 1
216 1 49 GLU H 1 50 GLU H 3.160 . 4.920 2.636 2.598 2.682 . 0 0 "[ .]" 1
217 1 47 SER HA 1 50 GLU H 3.190 . 4.980 4.867 4.492 4.997 0.017 2 0 "[ .]" 1
218 1 49 GLU QB 1 50 GLU H 3.410 . 5.420 2.924 2.722 3.519 . 0 0 "[ .]" 1
219 1 51 HIS H 1 51 HIS HA 2.690 . 3.990 2.842 2.836 2.851 . 0 0 "[ .]" 1
220 1 51 HIS H 1 52 SER H 2.810 . 4.230 2.566 2.547 2.594 . 0 0 "[ .]" 1
221 1 51 HIS H 1 51 HIS QB 2.750 . 4.110 2.216 2.166 2.276 . 0 0 "[ .]" 1
222 1 52 SER H 1 53 PHE H 2.840 . 4.280 2.682 2.648 2.703 . 0 0 "[ .]" 1
223 1 51 HIS QB 1 52 SER H 2.710 . 4.030 2.507 2.492 2.540 . 0 0 "[ .]" 1
224 1 52 SER H 1 55 GLN H 3.460 . 5.510 5.092 4.950 5.300 . 0 0 "[ .]" 1
225 1 52 SER H 1 52 SER QB 2.750 . 4.110 2.283 2.142 2.691 . 0 0 "[ .]" 1
226 1 52 SER H 1 52 SER HA 2.700 . 4.000 2.805 2.803 2.808 . 0 0 "[ .]" 1
227 1 50 GLU HA 1 52 SER H 3.230 . 5.050 4.237 4.178 4.303 . 0 0 "[ .]" 1
228 1 52 SER H 1 54 ILE H 3.400 . 5.400 4.376 4.115 4.856 . 0 0 "[ .]" 1
229 1 53 PHE H 1 53 PHE HA 2.700 . 4.000 2.799 2.777 2.821 . 0 0 "[ .]" 1
230 1 53 PHE H 1 53 PHE QB 2.580 . 3.760 2.168 2.151 2.198 . 0 0 "[ .]" 1
231 1 53 PHE H 1 54 ILE H 2.650 . 3.910 2.789 2.681 3.021 . 0 0 "[ .]" 1
232 1 52 SER QB 1 53 PHE H 2.940 . 4.480 2.691 2.624 2.784 . 0 0 "[ .]" 1
233 1 51 HIS H 1 53 PHE H 3.580 . 5.760 3.928 3.858 3.969 . 0 0 "[ .]" 1
234 1 53 PHE HA 1 54 ILE H 3.100 . 4.800 3.536 3.473 3.580 . 0 0 "[ .]" 1
235 1 53 PHE QB 1 54 ILE H 2.750 . 4.100 2.567 2.102 2.956 . 0 0 "[ .]" 1
236 1 54 ILE H 1 54 ILE HB 2.480 . 3.560 3.192 2.551 3.611 0.051 2 0 "[ .]" 1
237 1 54 ILE H 1 54 ILE HA 2.710 . 4.010 2.859 2.810 2.883 . 0 0 "[ .]" 1
238 1 54 ILE H 1 54 ILE MD 3.130 . 4.860 3.594 3.416 3.789 . 0 0 "[ .]" 1
239 1 54 ILE H 1 55 GLN H 2.670 . 3.930 2.657 2.539 2.714 . 0 0 "[ .]" 1
240 1 51 HIS HA 1 54 ILE H 3.140 . 4.880 3.483 3.361 3.709 . 0 0 "[ .]" 1
241 1 55 GLN H 1 55 GLN QB 3.160 . 4.620 2.304 2.114 2.439 . 0 0 "[ .]" 1
242 1 53 PHE H 1 55 GLN H 3.480 . 5.560 4.258 3.991 4.809 . 0 0 "[ .]" 1
243 1 55 GLN H 1 55 GLN HA 2.700 . 4.000 2.899 2.818 2.966 . 0 0 "[ .]" 1
244 1 54 ILE HB 1 55 GLN H 2.820 . 4.240 3.362 2.158 4.241 0.001 3 0 "[ .]" 1
245 1 55 GLN H 1 58 ASN H 3.230 . 5.060 4.831 4.113 5.173 0.113 4 0 "[ .]" 1
246 1 51 HIS HA 1 55 GLN H 3.180 . 4.960 4.821 4.626 5.011 0.051 2 0 "[ .]" 1
247 1 55 GLN H 1 56 THR H 2.800 . 4.200 2.331 1.977 2.642 . 0 0 "[ .]" 1
248 1 52 SER HA 1 55 GLN H 3.000 . 4.600 3.466 3.312 3.675 . 0 0 "[ .]" 1
249 1 54 ILE HA 1 55 GLN H 3.210 . 5.020 3.492 3.407 3.565 . 0 0 "[ .]" 1
250 1 56 THR H 1 56 THR HA 2.710 . 4.010 2.844 2.775 2.871 . 0 0 "[ .]" 1
251 1 55 GLN QB 1 56 THR H 3.060 . 4.470 2.937 2.443 3.370 . 0 0 "[ .]" 1
252 1 56 THR H 1 57 LEU H 2.710 . 4.020 2.598 2.467 2.772 . 0 0 "[ .]" 1
253 1 53 PHE HA 1 56 THR H 3.150 . 4.900 3.818 3.513 4.373 . 0 0 "[ .]" 1
254 1 54 ILE HA 1 56 THR H 3.440 . 5.480 4.549 4.129 5.082 . 0 0 "[ .]" 1
255 1 57 LEU H 1 57 LEU HA 2.710 . 4.020 2.922 2.864 2.957 . 0 0 "[ .]" 1
256 1 56 THR HA 1 57 LEU H 3.010 . 4.620 3.469 3.356 3.506 . 0 0 "[ .]" 1
257 1 57 LEU H 1 57 LEU QD 3.020 . 4.640 2.780 2.202 3.287 . 0 0 "[ .]" 1
258 1 57 LEU H 1 58 ASN H 2.810 . 4.220 2.498 2.017 2.799 . 0 0 "[ .]" 1
259 1 54 ILE HA 1 57 LEU H 3.060 . 4.720 3.958 3.441 4.439 . 0 0 "[ .]" 1
260 1 57 LEU H 1 57 LEU QB 2.580 . 3.760 2.322 2.142 2.519 . 0 0 "[ .]" 1
261 1 58 ASN H 1 58 ASN QB 3.680 . 5.940 3.157 2.413 3.551 . 0 0 "[ .]" 1
262 1 58 ASN H 1 58 ASN HD22 2.610 . 3.830 3.746 3.372 3.888 0.058 5 0 "[ .]" 1
263 1 58 ASN H 1 58 ASN HD21 2.560 . 3.730 2.716 2.146 3.255 . 0 0 "[ .]" 1
264 1 57 LEU QD 1 58 ASN H 3.850 . 6.300 3.820 3.576 4.092 . 0 0 "[ .]" 1
265 1 58 ASN H 1 59 ALA H 3.010 . 4.620 3.696 3.446 4.025 . 0 0 "[ .]" 1
266 1 57 LEU HA 1 58 ASN H 3.400 . 5.390 3.534 3.496 3.561 . 0 0 "[ .]" 1
267 1 57 LEU QB 1 58 ASN H 3.690 . 5.970 2.405 2.012 2.791 . 0 0 "[ .]" 1
268 1 56 THR H 1 58 ASN H 3.480 . 5.550 4.469 3.650 5.167 . 0 0 "[ .]" 1
269 1 58 ASN H 1 58 ASN HA 2.690 . 3.970 2.488 2.286 2.819 . 0 0 "[ .]" 1
270 1 58 ASN QB 1 59 ALA H 3.300 . 5.200 2.890 1.891 3.655 . 0 0 "[ .]" 1
271 1 57 LEU QB 1 59 ALA H 3.490 . 5.580 4.616 4.057 5.146 . 0 0 "[ .]" 1
272 1 59 ALA H 1 60 GLY H 2.980 . 4.560 3.168 1.981 4.388 . 0 0 "[ .]" 1
273 1 59 ALA H 1 59 ALA MB 2.880 . 4.360 2.793 2.654 2.932 . 0 0 "[ .]" 1
274 1 58 ASN HA 1 59 ALA H 2.570 . 3.740 2.711 2.147 3.565 . 0 0 "[ .]" 1
275 1 59 ALA H 1 59 ALA HA 2.730 . 4.060 2.757 2.301 2.920 . 0 0 "[ .]" 1
276 1 59 ALA MB 1 60 GLY H 3.850 . 6.300 3.080 1.912 3.722 . 0 0 "[ .]" 1
277 1 58 ASN HA 1 60 GLY H 3.850 . 6.300 5.050 3.409 6.765 0.465 2 0 "[ .]" 1
278 1 60 GLY H 1 61 VAL H 3.330 . 5.260 4.408 3.700 4.669 . 0 0 "[ .]" 1
279 1 60 GLY QA 1 61 VAL H 2.400 . 3.410 2.229 2.153 2.279 . 0 0 "[ .]" 1
280 1 61 VAL H 1 61 VAL HB 2.400 . 3.390 2.672 2.436 3.081 . 0 0 "[ .]" 1
281 1 61 VAL H 1 61 VAL HA 2.710 . 4.010 2.944 2.918 2.963 . 0 0 "[ .]" 1
282 1 61 VAL H 1 106 ALA MB 3.350 . 5.300 4.460 4.337 4.534 . 0 0 "[ .]" 1
283 1 61 VAL H 1 62 VAL H 3.000 . 4.590 4.518 4.403 4.579 . 0 0 "[ .]" 1
284 1 61 VAL HA 1 62 VAL H 2.190 . 2.990 2.555 2.441 2.745 . 0 0 "[ .]" 1
285 1 62 VAL H 1 62 VAL HA 2.730 . 4.060 2.956 2.946 2.964 . 0 0 "[ .]" 1
286 1 61 VAL HB 1 62 VAL H 2.880 . 4.350 3.271 2.319 3.757 . 0 0 "[ .]" 1
287 1 62 VAL H 1 104 MET H 2.790 . 4.180 3.366 2.827 3.928 . 0 0 "[ .]" 1
288 1 62 VAL H 1 63 TRP H 3.290 . 5.180 3.875 3.413 4.215 . 0 0 "[ .]" 1
289 1 63 TRP H 1 124 VAL H 2.830 . 4.260 4.236 4.164 4.322 0.062 3 0 "[ .]" 1
290 1 63 TRP H 1 63 TRP QB 2.800 . 4.200 2.352 2.295 2.444 . 0 0 "[ .]" 1
291 1 62 VAL HA 1 63 TRP H 2.210 . 3.020 2.198 2.122 2.378 . 0 0 "[ .]" 1
292 1 63 TRP H 1 63 TRP HA 2.750 . 4.110 2.821 2.767 2.895 . 0 0 "[ .]" 1
293 1 63 TRP HE1 1 121 HIS QB 3.390 . 5.380 3.008 2.460 3.239 . 0 0 "[ .]" 1
294 1 63 TRP HE1 1 121 HIS HA 3.040 . 4.680 5.013 4.890 5.054 0.374 2 0 "[ .]" 1
295 1 28 TRP QB 1 63 TRP HE1 2.980 . 4.550 4.375 4.307 4.496 . 0 0 "[ .]" 1
296 1 63 TRP HE1 1 121 HIS H 2.520 . 3.640 2.448 2.336 2.577 . 0 0 "[ .]" 1
297 1 63 TRP HE1 1 119 ALA MB 3.850 . 6.300 4.203 3.927 4.385 . 0 0 "[ .]" 1
298 1 27 THR HA 1 63 TRP HE1 2.510 . 3.620 1.926 1.873 1.975 . 0 0 "[ .]" 1
299 1 63 TRP HE1 1 120 SER HA 2.540 . 3.680 3.612 3.505 3.788 0.108 1 0 "[ .]" 1
300 1 64 ILE H 1 64 ILE HA 2.750 . 4.110 2.926 2.899 2.952 . 0 0 "[ .]" 1
301 1 63 TRP HA 1 64 ILE H 2.420 . 3.430 2.203 2.145 2.267 . 0 0 "[ .]" 1
302 1 64 ILE H 1 103 GLN HA 2.590 . 3.780 3.152 2.189 3.864 0.084 3 0 "[ .]" 1
303 1 64 ILE H 1 64 ILE MD 3.850 . 6.300 4.351 3.615 4.676 . 0 0 "[ .]" 1
304 1 64 ILE MD 1 65 GLY H 3.850 . 6.300 4.591 3.989 5.248 . 0 0 "[ .]" 1
305 1 64 ILE HA 1 65 GLY H 3.040 . 4.680 2.826 2.129 3.576 . 0 0 "[ .]" 1
306 1 65 GLY H 1 66 GLY H 3.590 . 5.780 3.937 2.150 4.619 . 0 0 "[ .]" 1
307 1 66 GLY H 1 67 SER H 3.520 . 5.640 4.019 3.736 4.357 . 0 0 "[ .]" 1
308 1 66 GLY H 1 102 MET H 3.850 . 6.300 5.401 4.363 6.314 0.014 2 0 "[ .]" 1
309 1 65 GLY QA 1 66 GLY H 3.850 . 6.300 2.295 2.145 2.737 . 0 0 "[ .]" 1
310 1 67 SER H 1 67 SER HA 2.690 . 3.990 2.876 2.819 2.924 . 0 0 "[ .]" 1
311 1 66 GLY QA 1 67 SER H 2.890 . 4.380 2.144 2.124 2.166 . 0 0 "[ .]" 1
312 1 67 SER H 1 77 TRP HA 3.480 . 5.550 5.107 4.497 5.557 0.007 4 0 "[ .]" 1
313 1 67 SER H 1 68 ALA HA 3.210 . 5.010 4.931 4.851 5.025 0.015 3 0 "[ .]" 1
314 1 68 ALA H 1 68 ALA MB 3.020 . 4.630 2.740 2.688 2.794 . 0 0 "[ .]" 1
315 1 67 SER HA 1 68 ALA H 2.440 . 3.480 2.190 2.124 2.287 . 0 0 "[ .]" 1
316 1 68 ALA H 1 100 CYS QB 3.020 . 4.640 3.510 2.691 4.143 . 0 0 "[ .]" 1
317 1 68 ALA H 1 68 ALA HA 2.740 . 4.080 2.899 2.894 2.907 . 0 0 "[ .]" 1
318 1 67 SER H 1 68 ALA H 3.270 . 5.140 4.155 3.960 4.272 . 0 0 "[ .]" 1
319 1 68 ALA H 1 101 CYS HA 3.000 . 4.600 4.273 3.842 4.436 . 0 0 "[ .]" 1
320 1 69 CYS H 1 70 LEU H 2.600 . 3.800 2.104 1.985 2.432 . 0 0 "[ .]" 1
321 1 69 CYS H 1 71 GLN H 3.350 . 5.300 3.940 3.722 4.184 . 0 0 "[ .]" 1
322 1 68 ALA HA 1 69 CYS H 2.600 . 3.800 2.201 2.134 2.305 . 0 0 "[ .]" 1
323 1 69 CYS H 1 69 CYS QB 2.680 . 3.960 2.780 2.270 3.289 . 0 0 "[ .]" 1
324 1 69 CYS H 1 69 CYS HA 2.710 . 4.030 2.914 2.873 2.963 . 0 0 "[ .]" 1
325 1 68 ALA MB 1 69 CYS H 3.850 . 6.300 3.396 3.081 3.630 . 0 0 "[ .]" 1
326 1 69 CYS H 1 100 CYS HA 3.300 . 5.200 4.833 4.605 5.154 . 0 0 "[ .]" 1
327 1 70 LEU H 1 71 GLN H 2.560 . 3.720 2.157 1.965 2.566 . 0 0 "[ .]" 1
328 1 70 LEU H 1 70 LEU HA 2.690 . 3.990 2.938 2.908 2.958 . 0 0 "[ .]" 1
329 1 70 LEU H 1 70 LEU QB 2.980 . 4.550 2.620 2.479 2.801 . 0 0 "[ .]" 1
330 1 69 CYS QB 1 70 LEU H 3.630 . 5.200 3.661 2.904 4.025 . 0 0 "[ .]" 1
331 1 70 LEU H 1 70 LEU QD 3.850 . 6.300 3.579 2.827 4.081 . 0 0 "[ .]" 1
332 1 68 ALA MB 1 70 LEU H 3.850 . 6.300 3.885 3.145 4.391 . 0 0 "[ .]" 1
333 1 71 GLN H 1 72 ALA H 3.280 . 5.160 4.324 4.063 4.417 . 0 0 "[ .]" 1
334 1 71 GLN H 1 71 GLN HA 2.690 . 3.990 2.938 2.911 2.955 . 0 0 "[ .]" 1
335 1 71 GLN H 1 71 GLN QB 2.600 . 3.800 2.644 2.548 2.840 . 0 0 "[ .]" 1
336 1 70 LEU HA 1 71 GLN H 2.930 . 4.460 3.162 2.855 3.556 . 0 0 "[ .]" 1
337 1 71 GLN H 1 72 ALA HA 3.850 . 6.300 4.745 4.636 4.834 . 0 0 "[ .]" 1
338 1 70 LEU QB 1 71 GLN H 2.940 . 4.480 3.287 2.373 3.824 . 0 0 "[ .]" 1
339 1 72 ALA H 1 72 ALA HA 2.700 . 4.000 2.937 2.878 2.962 . 0 0 "[ .]" 1
340 1 71 GLN QB 1 72 ALA H 2.900 . 4.180 2.386 1.975 3.537 . 0 0 "[ .]" 1
341 1 72 ALA H 1 72 ALA MB 2.690 . 3.980 2.316 2.146 2.440 . 0 0 "[ .]" 1
342 1 71 GLN HA 1 72 ALA H 2.260 . 3.120 2.476 2.151 2.631 . 0 0 "[ .]" 1
343 1 68 ALA MB 1 73 GLY H 3.850 . 6.300 4.622 4.224 5.069 . 0 0 "[ .]" 1
344 1 73 GLY H 1 74 ALA H 3.350 . 5.300 2.728 1.998 3.428 . 0 0 "[ .]" 1
345 1 72 ALA MB 1 73 GLY H 3.850 . 6.300 3.564 3.292 3.652 . 0 0 "[ .]" 1
346 1 71 GLN QB 1 74 ALA H 3.500 . 5.000 3.584 2.528 4.456 . 0 0 "[ .]" 1
347 1 73 GLY QA 1 74 ALA H 2.770 . 4.140 2.508 2.144 2.785 . 0 0 "[ .]" 1
348 1 68 ALA MB 1 74 ALA H 2.940 . 4.480 3.644 3.399 3.822 . 0 0 "[ .]" 1
349 1 74 ALA H 1 74 ALA MB 2.650 . 3.910 2.688 2.581 2.749 . 0 0 "[ .]" 1
350 1 74 ALA H 1 74 ALA HA 2.710 . 4.010 2.919 2.899 2.939 . 0 0 "[ .]" 1
351 1 75 TRP H 1 75 TRP QB 2.650 . 3.600 3.067 2.331 3.287 . 0 0 "[ .]" 1
352 1 74 ALA HA 1 75 TRP H 2.290 . 3.190 2.603 2.213 3.502 0.312 5 0 "[ .]" 1
353 1 74 ALA H 1 75 TRP H 2.770 . 4.140 3.055 2.190 3.684 . 0 0 "[ .]" 1
354 1 74 ALA MB 1 75 TRP H 2.960 . 4.510 3.336 2.098 3.716 . 0 0 "[ .]" 1
355 1 75 TRP H 1 75 TRP HA 2.730 . 4.050 2.750 2.304 2.957 . 0 0 "[ .]" 1
356 1 75 TRP H 1 76 THR H 3.440 . 5.470 4.216 3.664 4.424 . 0 0 "[ .]" 1
357 1 68 ALA MB 1 75 TRP H 3.850 . 6.290 4.138 2.375 4.660 . 0 0 "[ .]" 1
358 1 67 SER HA 1 76 THR H 3.660 . 5.910 5.840 5.194 6.155 0.245 3 0 "[ .]" 1
359 1 68 ALA MB 1 76 THR H 3.190 . 4.970 3.903 3.035 4.249 . 0 0 "[ .]" 1
360 1 75 TRP QB 1 76 THR H 3.110 . 4.720 2.508 1.886 3.616 . 0 0 "[ .]" 1
361 1 75 TRP HA 1 76 THR H 2.320 . 3.240 2.562 2.149 2.899 . 0 0 "[ .]" 1
362 1 76 THR H 1 76 THR HA 2.710 . 4.020 2.946 2.940 2.962 . 0 0 "[ .]" 1
363 1 76 THR HA 1 77 TRP H 2.200 . 3.000 2.509 2.300 2.607 . 0 0 "[ .]" 1
364 1 77 TRP H 1 77 TRP QB 2.450 . 3.500 2.138 2.038 2.265 . 0 0 "[ .]" 1
365 1 77 TRP H 1 81 THR H 3.290 . 5.180 4.588 3.707 5.271 0.091 4 0 "[ .]" 1
366 1 77 TRP H 1 77 TRP HA 2.740 . 4.080 2.885 2.835 2.942 . 0 0 "[ .]" 1
367 1 77 TRP HE1 1 83 MET QB 3.220 . 4.890 3.831 2.840 4.378 . 0 0 "[ .]" 1
368 1 77 TRP HE1 1 83 MET HA 2.380 . 3.360 2.843 2.370 3.390 0.030 1 0 "[ .]" 1
369 1 78 SER H 1 80 GLY H 3.850 . 6.290 3.871 3.769 4.014 . 0 0 "[ .]" 1
370 1 77 TRP QB 1 78 SER H 3.400 . 5.400 2.106 1.946 2.636 . 0 0 "[ .]" 1
371 1 77 TRP HA 1 78 SER H 2.790 . 4.180 2.738 2.665 2.843 . 0 0 "[ .]" 1
372 1 78 SER H 1 78 SER HA 2.690 . 3.990 2.791 2.773 2.805 . 0 0 "[ .]" 1
373 1 78 SER H 1 79 ASP H 3.120 . 4.840 2.764 2.686 2.809 . 0 0 "[ .]" 1
374 1 77 TRP HA 1 79 ASP H 3.120 . 4.840 4.601 4.270 4.850 0.010 2 0 "[ .]" 1
375 1 77 TRP QB 1 79 ASP H 2.950 . 4.160 2.561 2.340 2.689 . 0 0 "[ .]" 1
376 1 78 SER HA 1 79 ASP H 2.910 . 4.420 3.529 3.464 3.562 . 0 0 "[ .]" 1
377 1 79 ASP H 1 80 GLY H 2.690 . 3.990 2.050 1.818 2.158 . 0 0 "[ .]" 1
378 1 79 ASP H 1 79 ASP HA 2.710 . 4.030 2.912 2.895 2.949 . 0 0 "[ .]" 1
379 1 79 ASP HA 1 80 GLY H 3.080 . 4.760 3.027 2.887 3.492 . 0 0 "[ .]" 1
380 1 77 TRP QB 1 80 GLY H 3.280 . 4.860 2.429 2.037 2.674 . 0 0 "[ .]" 1
381 1 80 GLY H 1 80 GLY QA 2.590 . 3.610 2.295 2.198 2.453 . 0 0 "[ .]" 1
382 1 78 SER HA 1 80 GLY H 3.110 . 4.820 4.822 4.725 4.873 0.053 4 0 "[ .]" 1
383 1 80 GLY QA 1 81 THR H 3.020 . 4.580 2.429 2.085 2.847 . 0 0 "[ .]" 1
384 1 81 THR H 1 81 THR HA 2.710 . 4.010 2.879 2.805 2.955 . 0 0 "[ .]" 1
385 1 79 ASP H 1 81 THR H 3.330 . 5.260 4.230 2.568 5.332 0.072 1 0 "[ .]" 1
386 1 83 MET H 1 84 ASN H 2.650 . 3.910 3.318 2.193 4.195 0.285 1 0 "[ .]" 1
387 1 83 MET H 1 83 MET QB 2.540 . 3.590 2.811 2.211 3.250 . 0 0 "[ .]" 1
388 1 83 MET H 1 83 MET HA 2.720 . 4.040 2.767 2.293 2.942 . 0 0 "[ .]" 1
389 1 84 ASN H 1 84 ASN QB 2.990 . 4.500 3.225 3.004 3.333 . 0 0 "[ .]" 1
390 1 84 ASN H 1 84 ASN HD21 2.160 . 2.920 2.105 1.983 2.408 . 0 0 "[ .]" 1
391 1 84 ASN H 1 84 ASN HD22 2.170 . 2.930 2.962 2.937 2.996 0.066 1 0 "[ .]" 1
392 1 84 ASN H 1 84 ASN HA 2.750 . 4.090 2.939 2.911 2.964 . 0 0 "[ .]" 1
393 1 83 MET HA 1 84 ASN H 2.500 . 3.590 2.761 2.156 3.556 . 0 0 "[ .]" 1
394 1 84 ASN HA 1 85 PHE H 3.850 . 6.300 2.755 2.360 3.553 . 0 0 "[ .]" 1
395 1 85 PHE H 1 85 PHE HA 2.690 . 3.970 2.420 2.290 2.908 . 0 0 "[ .]" 1
396 1 84 ASN QB 1 85 PHE H 3.850 . 6.300 2.131 1.903 2.500 . 0 0 "[ .]" 1
397 1 85 PHE H 1 85 PHE QB 3.720 . 6.030 2.922 2.326 3.251 . 0 0 "[ .]" 1
398 1 86 ARG H 1 86 ARG QB 2.550 . 3.650 2.755 2.241 3.377 . 0 0 "[ .]" 1
399 1 85 PHE H 1 86 ARG H 3.200 . 5.000 3.287 2.301 4.640 . 0 0 "[ .]" 1
400 1 85 PHE QB 1 86 ARG H 2.850 . 4.220 3.241 1.992 3.875 . 0 0 "[ .]" 1
401 1 86 ARG H 1 86 ARG HA 2.730 . 4.050 2.891 2.775 2.958 . 0 0 "[ .]" 1
402 1 86 ARG H 1 87 SER H 3.470 . 5.540 4.024 3.179 4.508 . 0 0 "[ .]" 1
403 1 87 SER H 1 88 TRP H 2.590 . 3.780 2.958 2.294 3.733 . 0 0 "[ .]" 1
404 1 86 ARG HA 1 87 SER H 2.380 . 3.360 2.354 2.143 2.925 . 0 0 "[ .]" 1
405 1 87 SER H 1 87 SER HA 2.760 . 4.120 2.816 2.328 2.963 . 0 0 "[ .]" 1
406 1 86 ARG QB 1 87 SER H 2.780 . 4.160 3.126 1.905 3.756 . 0 0 "[ .]" 1
407 1 88 TRP H 1 88 TRP QB 2.560 . 3.440 2.403 2.237 2.570 . 0 0 "[ .]" 1
408 1 88 TRP H 1 88 TRP HA 2.730 . 4.070 2.812 2.780 2.843 . 0 0 "[ .]" 1
409 1 88 TRP H 1 89 CYS H 3.480 . 5.550 3.495 2.702 4.611 . 0 0 "[ .]" 1
410 1 86 ARG QB 1 88 TRP H 2.950 . 4.150 3.548 3.281 3.720 . 0 0 "[ .]" 1
411 1 86 ARG HA 1 88 TRP H 3.000 . 4.590 3.784 3.054 4.601 0.011 4 0 "[ .]" 1
412 1 87 SER HA 1 88 TRP H 2.400 . 3.410 2.876 2.461 3.408 . 0 0 "[ .]" 1
413 1 86 ARG QB 1 88 TRP HE1 2.950 . 3.700 2.925 2.068 3.332 . 0 0 "[ .]" 1
414 1 89 CYS H 1 89 CYS QB 3.250 . 5.090 2.827 2.511 3.243 . 0 0 "[ .]" 1
415 1 88 TRP HA 1 89 CYS H 3.040 . 4.680 3.187 2.519 3.570 . 0 0 "[ .]" 1
416 1 89 CYS H 1 112 TRP H 3.150 . 4.890 3.760 3.023 4.905 0.015 1 0 "[ .]" 1
417 1 88 TRP QB 1 89 CYS H 3.850 . 6.300 2.196 1.931 2.532 . 0 0 "[ .]" 1
418 1 89 CYS QB 1 90 SER H 2.630 . 3.860 2.451 1.961 3.343 . 0 0 "[ .]" 1
419 1 90 SER H 1 90 SER HA 2.730 . 4.050 2.769 2.303 2.954 . 0 0 "[ .]" 1
420 1 92 LYS H 1 92 LYS HA 2.730 . 4.060 2.819 2.779 2.912 . 0 0 "[ .]" 1
421 1 92 LYS H 1 92 LYS QB 2.700 . 4.000 2.876 2.563 3.046 . 0 0 "[ .]" 1
422 1 94 ASP H 1 94 ASP QB 3.110 . 4.820 2.764 2.329 3.222 . 0 0 "[ .]" 1
423 1 94 ASP H 1 95 ASP H 3.350 . 5.300 3.261 1.994 4.538 . 0 0 "[ .]" 1
424 1 94 ASP H 1 94 ASP HA 2.690 . 3.990 2.671 2.298 2.961 . 0 0 "[ .]" 1
425 1 95 ASP H 1 95 ASP HA 2.770 . 4.150 2.749 2.289 2.910 . 0 0 "[ .]" 1
426 1 94 ASP QB 1 95 ASP H 2.910 . 4.420 3.389 2.132 3.947 . 0 0 "[ .]" 1
427 1 95 ASP H 1 95 ASP QB 2.710 . 4.020 2.952 2.767 3.226 . 0 0 "[ .]" 1
428 1 94 ASP HA 1 95 ASP H 2.300 . 3.200 2.696 2.208 3.170 . 0 0 "[ .]" 1
429 1 97 LEU H 1 97 LEU HA 2.710 . 4.030 2.846 2.784 2.886 . 0 0 "[ .]" 1
430 1 97 LEU H 1 98 ALA H 3.080 . 4.760 2.559 2.395 2.756 . 0 0 "[ .]" 1
431 1 98 ALA H 1 98 ALA MB 2.890 . 4.380 2.193 2.118 2.247 . 0 0 "[ .]" 1
432 1 98 ALA H 1 98 ALA HA 2.710 . 4.010 2.810 2.761 2.849 . 0 0 "[ .]" 1
433 1 98 ALA H 1 99 ALA H 2.720 . 4.040 2.718 2.665 2.810 . 0 0 "[ .]" 1
434 1 97 LEU HA 1 98 ALA H 3.060 . 4.720 3.490 3.467 3.536 . 0 0 "[ .]" 1
435 1 99 ALA H 1 99 ALA MB 2.760 . 4.120 2.554 2.517 2.618 . 0 0 "[ .]" 1
436 1 95 ASP HA 1 99 ALA H 3.340 . 5.280 4.787 4.097 5.306 0.026 5 0 "[ .]" 1
437 1 98 ALA HA 1 99 ALA H 2.770 . 4.130 3.443 3.400 3.481 . 0 0 "[ .]" 1
438 1 98 ALA MB 1 99 ALA H 3.100 . 4.800 3.009 2.854 3.177 . 0 0 "[ .]" 1
439 1 97 LEU HA 1 99 ALA H 3.140 . 4.880 3.605 3.522 3.740 . 0 0 "[ .]" 1
440 1 99 ALA H 1 99 ALA HA 2.710 . 4.030 2.945 2.943 2.946 . 0 0 "[ .]" 1
441 1 100 CYS H 1 100 CYS QB 3.080 . 4.760 2.599 2.465 2.750 . 0 0 "[ .]" 1
442 1 99 ALA HA 1 100 CYS H 2.290 . 3.190 2.163 2.137 2.188 . 0 0 "[ .]" 1
443 1 100 CYS H 1 117 CYS H 3.440 . 5.470 3.882 2.678 4.576 . 0 0 "[ .]" 1
444 1 100 CYS H 1 100 CYS HA 2.740 . 4.080 2.954 2.922 2.963 . 0 0 "[ .]" 1
445 1 100 CYS H 1 101 CYS H 2.580 . 3.760 2.071 1.945 2.367 . 0 0 "[ .]" 1
446 1 99 ALA MB 1 100 CYS H 3.210 . 5.010 3.042 2.938 3.112 . 0 0 "[ .]" 1
447 1 101 CYS H 1 101 CYS QB 2.840 . 3.940 2.403 2.214 2.601 . 0 0 "[ .]" 1
448 1 100 CYS HA 1 101 CYS H 2.920 . 4.440 3.543 3.468 3.588 . 0 0 "[ .]" 1
449 1 101 CYS H 1 101 CYS HA 2.710 . 4.030 2.931 2.899 2.950 . 0 0 "[ .]" 1
450 1 101 CYS HA 1 102 MET H 3.060 . 4.720 2.501 2.137 3.512 . 0 0 "[ .]" 1
451 1 101 CYS QB 1 102 MET H 3.850 . 6.300 3.164 2.338 3.786 . 0 0 "[ .]" 1
452 1 103 GLN H 1 114 ASP HA 2.780 . 4.160 3.128 2.080 4.215 0.055 5 0 "[ .]" 1
453 1 103 GLN H 1 113 ASP H 2.750 . 4.090 4.073 3.982 4.183 0.093 3 0 "[ .]" 1
454 1 103 GLN H 1 103 GLN HA 2.760 . 4.120 2.911 2.849 2.952 . 0 0 "[ .]" 1
455 1 104 MET H 1 104 MET QG 3.000 . 4.600 3.315 2.558 4.098 . 0 0 "[ .]" 1
456 1 104 MET H 1 105 THR H 3.040 . 4.680 3.155 2.052 3.948 . 0 0 "[ .]" 1
457 1 103 GLN HA 1 104 MET H 2.350 . 3.300 2.687 2.184 3.131 . 0 0 "[ .]" 1
458 1 104 MET H 1 104 MET QB 2.850 . 4.300 2.744 2.481 3.418 . 0 0 "[ .]" 1
459 1 104 MET H 1 104 MET HA 2.830 . 4.260 2.917 2.803 2.957 . 0 0 "[ .]" 1
460 1 105 THR H 1 112 TRP HA 2.830 . 4.260 3.771 3.161 4.311 0.051 3 0 "[ .]" 1
461 1 105 THR H 1 106 ALA H 3.510 . 5.620 3.505 1.995 4.675 . 0 0 "[ .]" 1
462 1 105 THR H 1 105 THR HA 2.730 . 4.050 2.681 2.339 2.891 . 0 0 "[ .]" 1
463 1 104 MET QG 1 105 THR H 3.220 . 5.040 3.818 3.146 4.319 . 0 0 "[ .]" 1
464 1 104 MET QB 1 105 THR H 3.520 . 5.640 3.891 3.708 4.039 . 0 0 "[ .]" 1
465 1 104 MET HA 1 105 THR H 2.400 . 3.390 2.516 2.169 3.052 . 0 0 "[ .]" 1
466 1 105 THR HA 1 106 ALA H 2.910 . 4.420 2.863 2.435 3.516 . 0 0 "[ .]" 1
467 1 106 ALA H 1 106 ALA MB 3.290 . 5.180 2.795 2.450 3.042 . 0 0 "[ .]" 1
468 1 106 ALA H 1 106 ALA HA 2.690 . 3.990 2.652 2.300 2.959 . 0 0 "[ .]" 1
469 1 107 ALA H 1 111 CYS H 3.410 . 5.420 3.779 3.540 4.035 . 0 0 "[ .]" 1
470 1 107 ALA H 1 108 ALA H 3.770 . 6.130 3.322 2.154 4.577 . 0 0 "[ .]" 1
471 1 107 ALA H 1 110 GLN H 3.320 . 5.240 3.521 2.955 4.751 . 0 0 "[ .]" 1
472 1 107 ALA H 1 107 ALA HA 2.690 . 3.990 2.811 2.309 2.975 . 0 0 "[ .]" 1
473 1 107 ALA H 1 110 GLN HA 2.920 . 4.430 4.641 4.486 4.804 0.374 4 0 "[ .]" 1
474 1 106 ALA HA 1 107 ALA H 2.660 . 3.920 2.903 2.498 3.594 . 0 0 "[ .]" 1
475 1 105 THR HA 1 107 ALA H 3.150 . 4.890 4.833 4.560 4.954 0.064 5 0 "[ .]" 1
476 1 106 ALA H 1 107 ALA H 2.630 . 3.870 2.914 2.532 3.514 . 0 0 "[ .]" 1
477 1 107 ALA H 1 107 ALA MB 2.650 . 3.900 2.492 2.261 3.002 . 0 0 "[ .]" 1
478 1 106 ALA MB 1 107 ALA H 3.310 . 5.220 3.448 2.286 3.759 . 0 0 "[ .]" 1
479 1 107 ALA H 1 109 ASP H 3.810 . 6.210 4.309 3.881 4.914 . 0 0 "[ .]" 1
480 1 108 ALA H 1 108 ALA HA 2.690 . 3.970 2.518 2.300 2.868 . 0 0 "[ .]" 1
481 1 107 ALA MB 1 108 ALA H 3.840 . 6.280 2.497 1.917 3.033 . 0 0 "[ .]" 1
482 1 107 ALA HA 1 108 ALA H 3.130 . 4.860 3.092 2.410 3.564 . 0 0 "[ .]" 1
483 1 108 ALA H 1 109 ASP H 3.470 . 5.530 2.750 1.903 3.522 . 0 0 "[ .]" 1
484 1 107 ALA MB 1 109 ASP H 3.110 . 4.820 2.801 2.114 4.217 . 0 0 "[ .]" 1
485 1 109 ASP H 1 109 ASP QB 2.950 . 4.500 2.550 2.454 2.636 . 0 0 "[ .]" 1
486 1 109 ASP H 1 110 GLN H 2.710 . 4.010 2.060 1.887 2.576 . 0 0 "[ .]" 1
487 1 108 ALA MB 1 109 ASP H 3.030 . 4.660 2.774 2.220 3.234 . 0 0 "[ .]" 1
488 1 109 ASP H 1 109 ASP HA 2.690 . 3.990 2.941 2.935 2.958 . 0 0 "[ .]" 1
489 1 109 ASP H 1 111 CYS H 3.230 . 5.050 3.583 2.477 4.000 . 0 0 "[ .]" 1
490 1 109 ASP H 1 110 GLN HA 2.730 . 4.050 4.359 4.300 4.466 0.416 3 0 "[ .]" 1
491 1 108 ALA HA 1 109 ASP H 3.420 . 5.430 3.475 3.372 3.557 . 0 0 "[ .]" 1
492 1 109 ASP QB 1 110 GLN H 3.320 . 5.240 3.559 3.375 3.818 . 0 0 "[ .]" 1
493 1 108 ALA H 1 110 GLN H 3.850 . 6.300 3.156 2.748 3.981 . 0 0 "[ .]" 1
494 1 109 ASP HA 1 110 GLN H 3.190 . 4.980 3.159 2.752 3.356 . 0 0 "[ .]" 1
495 1 107 ALA MB 1 110 GLN H 3.420 . 5.430 2.803 1.974 4.019 . 0 0 "[ .]" 1
496 1 110 GLN H 1 111 CYS H 2.970 . 4.540 2.276 1.934 2.517 . 0 0 "[ .]" 1
497 1 110 GLN H 1 110 GLN HA 2.690 . 3.980 2.730 2.238 2.896 . 0 0 "[ .]" 1
498 1 88 TRP QB 1 111 CYS H 3.620 . 5.840 5.225 5.130 5.288 . 0 0 "[ .]" 1
499 1 111 CYS H 1 112 TRP H 3.120 . 4.840 4.571 4.481 4.714 . 0 0 "[ .]" 1
500 1 110 GLN HA 1 111 CYS H 2.720 . 4.040 3.306 2.831 3.484 . 0 0 "[ .]" 1
501 1 111 CYS H 1 111 CYS HA 2.700 . 4.000 2.440 2.281 2.964 . 0 0 "[ .]" 1
502 1 107 ALA MB 1 111 CYS H 2.970 . 4.540 3.508 1.973 3.995 . 0 0 "[ .]" 1
503 1 111 CYS H 1 111 CYS QB 2.650 . 3.900 2.888 2.618 3.137 . 0 0 "[ .]" 1
504 1 108 ALA HA 1 111 CYS H 2.960 . 4.520 4.678 4.612 4.850 0.330 5 0 "[ .]" 1
505 1 112 TRP H 1 112 TRP HA 2.760 . 4.120 2.909 2.823 2.949 . 0 0 "[ .]" 1
506 1 112 TRP H 1 113 ASP H 3.100 . 4.800 4.351 3.406 4.638 . 0 0 "[ .]" 1
507 1 111 CYS HA 1 112 TRP H 2.210 . 3.030 2.616 2.449 2.856 . 0 0 "[ .]" 1
508 1 111 CYS QB 1 112 TRP H 2.530 . 3.470 2.381 1.932 3.017 . 0 0 "[ .]" 1
509 1 112 TRP H 1 112 TRP QB 2.910 . 4.420 2.540 2.290 2.827 . 0 0 "[ .]" 1
510 1 112 TRP HA 1 113 ASP H 2.420 . 3.450 2.318 2.202 2.394 . 0 0 "[ .]" 1
511 1 113 ASP H 1 113 ASP HA 2.830 . 4.260 2.699 2.311 2.844 . 0 0 "[ .]" 1
512 1 104 MET QB 1 113 ASP H 3.150 . 4.900 4.312 3.970 4.444 . 0 0 "[ .]" 1
513 1 101 CYS HA 1 117 CYS H 3.520 . 5.640 5.440 4.995 5.739 0.099 3 0 "[ .]" 1
514 1 119 ALA H 1 119 ALA MB 2.700 . 4.000 2.743 2.646 2.900 . 0 0 "[ .]" 1
515 1 119 ALA H 1 120 SER QB 3.130 . 4.860 4.359 4.339 4.380 . 0 0 "[ .]" 1
516 1 119 ALA H 1 120 SER H 3.080 . 4.760 2.435 1.897 2.783 . 0 0 "[ .]" 1
517 1 119 ALA H 1 119 ALA HA 2.700 . 4.000 2.898 2.825 2.938 . 0 0 "[ .]" 1
518 1 120 SER H 1 120 SER HA 2.710 . 4.030 2.598 2.327 2.714 . 0 0 "[ .]" 1
519 1 119 ALA HA 1 120 SER H 2.210 . 3.030 2.666 2.372 3.129 0.099 4 0 "[ .]" 1
520 1 119 ALA MB 1 120 SER H 2.840 . 4.280 3.624 3.475 3.678 . 0 0 "[ .]" 1
521 1 120 SER H 1 120 SER QB 2.580 . 3.610 2.351 2.079 2.722 . 0 0 "[ .]" 1
522 1 120 SER H 1 121 HIS H 3.270 . 5.130 4.091 3.809 4.246 . 0 0 "[ .]" 1
523 1 61 VAL H 1 121 HIS H 2.950 . 4.500 4.941 4.872 5.020 0.520 1 1 "[+ .]" 1
524 1 121 HIS H 1 121 HIS HA 2.750 . 4.100 2.909 2.883 2.924 . 0 0 "[ .]" 1
525 1 121 HIS H 1 121 HIS QB 3.050 . 4.700 2.508 2.351 2.755 . 0 0 "[ .]" 1
526 1 120 SER HA 1 121 HIS H 2.200 . 3.000 2.199 2.126 2.266 . 0 0 "[ .]" 1
527 1 25 ALA MB 1 121 HIS H 3.180 . 4.960 4.211 4.137 4.310 . 0 0 "[ .]" 1
528 1 120 SER QB 1 121 HIS H 2.790 . 4.180 3.804 3.758 3.868 . 0 0 "[ .]" 1
529 1 27 THR HA 1 121 HIS H 2.880 . 4.350 2.623 2.536 2.694 . 0 0 "[ .]" 1
530 1 119 ALA H 1 121 HIS H 3.000 . 4.600 4.777 4.732 4.889 0.289 2 0 "[ .]" 1
531 1 25 ALA MB 1 122 LYS H 3.470 . 5.540 4.068 3.415 4.656 . 0 0 "[ .]" 1
532 1 121 HIS H 1 122 LYS H 3.280 . 5.160 4.016 3.384 4.464 . 0 0 "[ .]" 1
533 1 121 HIS HA 1 122 LYS H 2.390 . 3.380 2.420 2.240 2.626 . 0 0 "[ .]" 1
534 1 122 LYS H 1 122 LYS HA 2.720 . 4.040 2.577 2.301 2.788 . 0 0 "[ .]" 1
535 1 121 HIS QB 1 122 LYS H 2.690 . 3.980 2.834 1.974 3.772 . 0 0 "[ .]" 1
536 1 122 LYS H 1 122 LYS QB 2.960 . 4.510 2.697 2.242 3.132 . 0 0 "[ .]" 1
537 1 25 ALA HA 1 122 LYS H 3.390 . 5.380 2.976 1.886 3.858 . 0 0 "[ .]" 1
538 1 123 SER H 1 124 VAL H 3.230 . 5.050 4.399 4.260 4.530 . 0 0 "[ .]" 1
539 1 122 LYS QB 1 123 SER H 2.830 . 4.270 2.342 1.957 3.477 . 0 0 "[ .]" 1
540 1 122 LYS HA 1 123 SER H 2.350 . 3.300 2.519 2.290 2.721 . 0 0 "[ .]" 1
541 1 123 SER H 1 123 SER HA 2.750 . 4.100 2.942 2.901 2.962 . 0 0 "[ .]" 1
542 1 63 TRP QB 1 124 VAL H 3.720 . 6.040 4.191 3.719 4.560 . 0 0 "[ .]" 1
543 1 124 VAL H 1 124 VAL HA 2.740 . 4.080 2.957 2.953 2.959 . 0 0 "[ .]" 1
544 1 123 SER HA 1 124 VAL H 2.400 . 3.410 2.217 2.151 2.258 . 0 0 "[ .]" 1
545 1 124 VAL H 1 124 VAL HB 2.460 . 3.530 2.790 2.680 3.111 . 0 0 "[ .]" 1
546 1 22 GLU H 1 125 CYS H 3.230 . 5.050 5.112 5.080 5.188 0.138 5 0 "[ .]" 1
547 1 124 VAL HB 1 125 CYS H 2.960 . 4.510 4.334 4.254 4.448 . 0 0 "[ .]" 1
548 1 125 CYS H 1 125 CYS QB 2.930 . 4.010 2.461 2.378 2.551 . 0 0 "[ .]" 1
549 1 125 CYS H 1 125 CYS HA 2.730 . 4.050 2.965 2.959 2.970 . 0 0 "[ .]" 1
550 1 124 VAL HA 1 125 CYS H 2.250 . 3.100 2.152 2.126 2.183 . 0 0 "[ .]" 1
551 1 21 TYR HA 1 125 CYS H 2.860 . 4.320 3.367 3.193 3.530 . 0 0 "[ .]" 1
552 1 124 VAL H 1 125 CYS H 3.260 . 5.120 4.125 3.931 4.264 . 0 0 "[ .]" 1
553 1 43 ALA MB 1 126 ALA H 3.410 . 5.410 3.572 2.858 4.447 . 0 0 "[ .]" 1
554 1 125 CYS HA 1 126 ALA H 2.330 . 3.260 2.175 2.143 2.220 . 0 0 "[ .]" 1
555 1 126 ALA H 1 126 ALA HA 2.750 . 4.110 2.957 2.949 2.961 . 0 0 "[ .]" 1
556 1 126 ALA H 1 126 ALA MB 2.870 . 4.340 2.523 2.487 2.555 . 0 0 "[ .]" 1
557 1 125 CYS QB 1 126 ALA H 2.790 . 3.930 3.029 2.869 3.177 . 0 0 "[ .]" 1
558 1 42 LEU HA 1 126 ALA H 2.790 . 4.180 4.149 3.985 4.210 0.030 2 0 "[ .]" 1
559 1 126 ALA MB 1 127 MET H 2.850 . 4.300 2.489 2.148 2.944 . 0 0 "[ .]" 1
560 1 126 ALA HA 1 127 MET H 2.340 . 3.280 2.375 2.212 2.594 . 0 0 "[ .]" 1
561 1 17 ARG QB 1 127 MET H 3.090 . 4.780 4.332 4.300 4.375 . 0 0 "[ .]" 1
562 1 19 ILE HA 1 127 MET H 2.790 . 4.180 2.774 2.684 2.944 . 0 0 "[ .]" 1
563 1 127 MET H 1 127 MET HA 2.770 . 4.140 2.920 2.836 2.955 . 0 0 "[ .]" 1
564 1 127 MET HA 1 128 THR H 2.330 . 3.270 2.366 2.308 2.458 . 0 0 "[ .]" 1
565 1 128 THR H 1 128 THR HA 2.730 . 4.060 2.929 2.926 2.931 . 0 0 "[ .]" 1
566 1 128 THR H 1 128 THR HB 2.750 . 4.100 3.489 3.201 3.948 . 0 0 "[ .]" 1
567 1 40 GLY QA 1 128 THR H 3.400 . 5.390 4.840 4.826 4.856 . 0 0 "[ .]" 1
568 1 128 THR H 1 129 PHE H 3.480 . 5.560 4.387 4.348 4.405 . 0 0 "[ .]" 1
569 1 128 THR HB 1 129 PHE H 3.120 . 4.840 3.133 1.992 3.739 . 0 0 "[ .]" 1
570 1 17 ARG HA 1 129 PHE H 3.580 . 5.760 4.661 4.326 5.120 . 0 0 "[ .]" 1
571 1 129 PHE H 1 129 PHE QB 3.030 . 4.660 3.034 2.600 3.245 . 0 0 "[ .]" 1
572 1 129 PHE H 1 129 PHE HA 2.690 . 3.980 2.944 2.912 2.962 . 0 0 "[ .]" 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 134
_Distance_constraint_stats_list.Viol_count 75
_Distance_constraint_stats_list.Viol_total 25.744
_Distance_constraint_stats_list.Viol_max 0.269
_Distance_constraint_stats_list.Viol_rms 0.0287
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0687
_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 11 TRP 0.052 0.052 1 0 "[ .]"
1 12 GLN 0.000 0.000 . 0 "[ .]"
1 17 ARG 0.282 0.139 5 0 "[ .]"
1 19 ILE 0.000 0.000 . 0 "[ .]"
1 20 TYR 0.000 0.000 . 0 "[ .]"
1 21 TYR 0.000 0.000 . 0 "[ .]"
1 22 GLU 0.228 0.116 3 0 "[ .]"
1 25 ALA 0.000 0.000 . 0 "[ .]"
1 26 MET 0.000 0.000 . 0 "[ .]"
1 27 THR 0.000 0.000 . 0 "[ .]"
1 28 TRP 0.437 0.251 3 0 "[ .]"
1 30 LEU 0.023 0.023 3 0 "[ .]"
1 31 ALA 0.000 0.000 . 0 "[ .]"
1 32 GLU 0.000 0.000 . 0 "[ .]"
1 33 THR 0.023 0.023 3 0 "[ .]"
1 34 ASN 0.000 0.000 . 0 "[ .]"
1 35 CYS 0.000 0.000 . 0 "[ .]"
1 38 LEU 0.000 0.000 . 0 "[ .]"
1 42 LEU 0.006 0.006 4 0 "[ .]"
1 43 ALA 0.000 0.000 . 0 "[ .]"
1 45 ILE 0.150 0.079 1 0 "[ .]"
1 47 SER 0.150 0.079 1 0 "[ .]"
1 48 GLN 0.550 0.191 1 0 "[ .]"
1 49 GLU 0.595 0.127 2 0 "[ .]"
1 50 GLU 0.656 0.138 4 0 "[ .]"
1 51 HIS 0.550 0.191 1 0 "[ .]"
1 52 SER 0.595 0.127 2 0 "[ .]"
1 53 PHE 0.656 0.138 4 0 "[ .]"
1 54 ILE 0.000 0.000 . 0 "[ .]"
1 55 GLN 0.000 0.000 . 0 "[ .]"
1 57 LEU 0.000 0.000 . 0 "[ .]"
1 59 ALA 0.000 0.000 . 0 "[ .]"
1 63 TRP 1.748 0.269 4 0 "[ .]"
1 64 ILE 0.047 0.047 1 0 "[ .]"
1 65 GLY 0.088 0.088 4 0 "[ .]"
1 66 GLY 0.082 0.042 3 0 "[ .]"
1 67 SER 0.099 0.035 4 0 "[ .]"
1 68 ALA 0.000 0.000 . 0 "[ .]"
1 69 CYS 0.069 0.028 3 0 "[ .]"
1 75 TRP 0.374 0.090 3 0 "[ .]"
1 76 THR 0.000 0.000 . 0 "[ .]"
1 77 TRP 0.169 0.088 4 0 "[ .]"
1 78 SER 0.000 0.000 . 0 "[ .]"
1 85 PHE 0.000 0.000 . 0 "[ .]"
1 86 ARG 0.000 0.000 . 0 "[ .]"
1 88 TRP 0.000 0.000 . 0 "[ .]"
1 97 LEU 0.069 0.028 3 0 "[ .]"
1 99 ALA 0.000 0.000 . 0 "[ .]"
1 100 CYS 0.211 0.090 3 0 "[ .]"
1 101 CYS 0.254 0.081 3 0 "[ .]"
1 103 GLN 0.703 0.269 4 0 "[ .]"
1 104 MET 0.000 0.000 . 0 "[ .]"
1 112 TRP 0.000 0.000 . 0 "[ .]"
1 113 ASP 0.000 0.000 . 0 "[ .]"
1 114 ASP 0.085 0.031 4 0 "[ .]"
1 115 LEU 0.215 0.081 3 0 "[ .]"
1 119 ALA 0.000 0.000 . 0 "[ .]"
1 120 SER 0.000 0.000 . 0 "[ .]"
1 121 HIS 0.000 0.000 . 0 "[ .]"
1 122 LYS 0.000 0.000 . 0 "[ .]"
1 123 SER 0.517 0.116 3 0 "[ .]"
1 124 VAL 0.274 0.083 1 0 "[ .]"
1 125 CYS 0.000 0.000 . 0 "[ .]"
1 126 ALA 0.052 0.052 1 0 "[ .]"
1 127 MET 0.000 0.000 . 0 "[ .]"
1 128 THR 0.282 0.139 5 0 "[ .]"
1 129 PHE 0.000 0.000 . 0 "[ .]"
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 63 TRP HH2 1 119 ALA MB 3.250 . 5.090 3.057 2.675 3.556 . 0 0 "[ .]" 2
2 1 63 TRP HZ2 1 119 ALA MB 2.810 . 4.230 2.234 1.940 2.589 . 0 0 "[ .]" 2
3 1 63 TRP HZ2 1 119 ALA H 2.810 . 4.220 2.918 2.598 3.128 . 0 0 "[ .]" 2
4 1 11 TRP HZ3 1 126 ALA HA 2.650 . 3.890 3.596 3.247 3.942 0.052 1 0 "[ .]" 2
5 1 43 ALA HA 1 126 ALA MB 2.820 . 4.240 2.443 2.103 2.695 . 0 0 "[ .]" 2
6 1 19 ILE HA 1 126 ALA MB 3.330 . 5.260 3.443 3.244 3.531 . 0 0 "[ .]" 2
7 1 25 ALA HA 1 121 HIS HA 2.910 . 4.420 3.085 2.833 3.185 . 0 0 "[ .]" 2
8 1 25 ALA HA 1 122 LYS HA 2.560 . 3.730 3.320 3.081 3.599 . 0 0 "[ .]" 2
9 1 25 ALA MB 1 121 HIS HA 3.210 . 5.020 3.202 2.993 3.423 . 0 0 "[ .]" 2
10 1 31 ALA MB 1 63 TRP HD1 2.930 . 4.460 3.414 3.050 3.652 . 0 0 "[ .]" 2
11 1 43 ALA MB 1 125 CYS HA 3.470 . 5.540 3.596 2.734 3.934 . 0 0 "[ .]" 2
12 1 21 TYR QD 1 59 ALA MB 3.710 . 6.010 4.374 3.785 4.544 . 0 0 "[ .]" 2
13 1 21 TYR QE 1 59 ALA MB 3.310 . 5.220 2.746 1.861 3.828 . 0 0 "[ .]" 2
14 1 68 ALA MB 1 75 TRP HD1 3.020 . 4.640 3.639 3.495 3.895 . 0 0 "[ .]" 2
15 1 68 ALA MB 1 75 TRP HE1 3.020 . 4.640 3.587 3.149 3.890 . 0 0 "[ .]" 2
16 1 68 ALA MB 1 75 TRP HE3 3.020 . 4.640 2.637 2.400 2.962 . 0 0 "[ .]" 2
17 1 68 ALA MB 1 75 TRP HH2 3.020 . 4.640 3.798 3.367 3.951 . 0 0 "[ .]" 2
18 1 68 ALA MB 1 75 TRP HZ2 3.020 . 4.640 3.553 2.753 3.909 . 0 0 "[ .]" 2
19 1 68 ALA MB 1 75 TRP HZ3 3.020 . 4.640 3.407 3.364 3.456 . 0 0 "[ .]" 2
20 1 99 ALA MB 1 115 LEU HA 2.980 . 4.560 3.545 3.262 3.812 . 0 0 "[ .]" 2
21 1 75 TRP HH2 1 100 CYS HA 3.020 . 4.640 4.277 3.184 4.730 0.090 3 0 "[ .]" 2
22 1 67 SER HA 1 101 CYS HA 2.560 . 3.730 3.259 2.963 3.765 0.035 4 0 "[ .]" 2
23 1 75 TRP HZ3 1 101 CYS HA 2.830 . 4.270 3.750 2.738 4.277 0.007 5 0 "[ .]" 2
24 1 28 TRP HD1 1 101 CYS QB 2.580 . 3.320 2.998 2.891 3.069 . 0 0 "[ .]" 2
25 1 63 TRP HH2 1 101 CYS QB 2.540 . 3.690 3.148 2.821 3.347 . 0 0 "[ .]" 2
26 1 63 TRP HZ3 1 101 CYS QB 2.550 . 3.700 2.160 1.867 2.431 . 0 0 "[ .]" 2
27 1 101 CYS H 1 115 LEU H 2.750 . 4.100 4.100 3.890 4.181 0.081 3 0 "[ .]" 2
28 1 11 TRP HH2 1 125 CYS QB 2.910 . 4.420 3.215 1.946 3.978 . 0 0 "[ .]" 2
29 1 20 TYR QD 1 125 CYS QB 3.460 . 4.940 3.561 3.036 3.936 . 0 0 "[ .]" 2
30 1 113 ASP HA 1 114 ASP H 2.780 . 4.160 2.218 2.144 2.294 . 0 0 "[ .]" 2
31 1 114 ASP HA 1 115 LEU H 2.620 . 3.840 2.297 2.075 2.436 . 0 0 "[ .]" 2
32 1 75 TRP HH2 1 114 ASP HA 3.160 . 4.920 4.727 3.871 4.951 0.031 4 0 "[ .]" 2
33 1 114 ASP H 1 114 ASP QB 3.390 . 5.380 2.851 2.517 3.443 . 0 0 "[ .]" 2
34 1 129 PHE HA 1 129 PHE QD 2.830 . 4.260 3.587 3.126 3.703 . 0 0 "[ .]" 2
35 1 129 PHE QB 1 129 PHE QD 2.780 . 4.160 2.150 2.149 2.153 . 0 0 "[ .]" 2
36 1 53 PHE HA 1 53 PHE QD 2.370 . 3.340 2.378 2.310 2.541 . 0 0 "[ .]" 2
37 1 50 GLU HA 1 53 PHE QB 2.440 . 3.380 2.471 2.409 2.525 . 0 0 "[ .]" 2
38 1 53 PHE QB 1 53 PHE QD 2.310 . 3.230 2.091 2.079 2.097 . 0 0 "[ .]" 2
39 1 53 PHE QB 1 53 PHE QE 3.000 . 4.560 3.884 3.874 3.889 . 0 0 "[ .]" 2
40 1 53 PHE H 1 53 PHE QD 2.850 . 4.300 3.879 3.820 4.022 . 0 0 "[ .]" 2
41 1 65 GLY QA 1 77 TRP HE3 2.890 . 4.380 2.810 1.935 3.746 . 0 0 "[ .]" 2
42 1 66 GLY QA 1 77 TRP HA 2.560 . 3.730 3.145 2.884 3.403 . 0 0 "[ .]" 2
43 1 63 TRP HD1 1 121 HIS QB 3.230 . 5.050 4.178 3.482 4.513 . 0 0 "[ .]" 2
44 1 63 TRP H 1 121 HIS QB 3.560 . 5.720 4.858 4.283 5.131 . 0 0 "[ .]" 2
45 1 51 HIS QB 1 85 PHE QE 3.480 . 5.300 3.335 2.273 4.209 . 0 0 "[ .]" 2
46 1 19 ILE HA 1 126 ALA HA 2.560 . 3.730 1.972 1.878 2.093 . 0 0 "[ .]" 2
47 1 11 TRP HZ3 1 19 ILE HA 2.770 . 4.150 2.844 2.093 3.589 . 0 0 "[ .]" 2
48 1 19 ILE MD 1 126 ALA HA 3.320 . 5.240 3.627 3.437 4.051 . 0 0 "[ .]" 2
49 1 19 ILE MD 1 53 PHE QD 3.420 . 5.430 3.698 3.383 3.909 . 0 0 "[ .]" 2
50 1 19 ILE MD 1 53 PHE QE 3.330 . 5.260 3.901 3.875 3.926 . 0 0 "[ .]" 2
51 1 45 ILE HB 1 85 PHE QE 3.100 . 4.800 3.896 2.982 4.317 . 0 0 "[ .]" 2
52 1 45 ILE HB 1 47 SER H 2.810 . 4.230 4.163 3.744 4.309 0.079 1 0 "[ .]" 2
53 1 53 PHE QD 1 54 ILE HA 3.170 . 4.940 4.048 3.443 4.407 . 0 0 "[ .]" 2
54 1 53 PHE QD 1 54 ILE H 3.370 . 5.340 4.067 3.616 4.517 . 0 0 "[ .]" 2
55 1 63 TRP HE3 1 64 ILE H 2.850 . 4.300 3.266 2.615 4.347 0.047 1 0 "[ .]" 2
56 1 115 LEU H 1 115 LEU QB 3.040 . 4.500 2.794 2.367 3.295 . 0 0 "[ .]" 2
57 1 63 TRP HZ3 1 115 LEU QB 2.920 . 4.320 2.647 2.273 2.909 . 0 0 "[ .]" 2
58 1 63 TRP HE3 1 115 LEU QB 3.230 . 5.060 4.557 4.473 4.653 . 0 0 "[ .]" 2
59 1 63 TRP HH2 1 115 LEU QB 2.830 . 4.260 2.347 2.052 2.615 . 0 0 "[ .]" 2
60 1 63 TRP HZ2 1 115 LEU QB 3.160 . 4.920 4.376 4.147 4.496 . 0 0 "[ .]" 2
61 1 115 LEU H 1 115 LEU QD 3.450 . 5.490 3.431 2.803 3.980 . 0 0 "[ .]" 2
62 1 115 LEU HA 1 115 LEU QD 2.560 . 3.730 2.224 1.828 2.708 . 0 0 "[ .]" 2
63 1 30 LEU HA 1 34 ASN H 3.150 . 4.900 4.176 3.692 4.448 . 0 0 "[ .]" 2
64 1 30 LEU HA 1 33 THR HB 2.650 . 3.900 3.270 2.954 3.923 0.023 3 0 "[ .]" 2
65 1 35 CYS HA 1 38 LEU QD 3.290 . 5.180 3.351 2.520 3.848 . 0 0 "[ .]" 2
66 1 20 TYR QD 1 38 LEU QD 3.480 . 5.560 3.042 2.158 3.687 . 0 0 "[ .]" 2
67 1 20 TYR QE 1 38 LEU QD 3.300 . 5.200 2.591 1.884 3.449 . 0 0 "[ .]" 2
68 1 42 LEU HA 1 125 CYS HA 2.560 . 3.730 2.964 2.644 3.299 . 0 0 "[ .]" 2
69 1 42 LEU HA 1 124 VAL H 3.140 . 4.880 4.481 4.232 4.886 0.006 4 0 "[ .]" 2
70 1 32 GLU H 1 42 LEU QD 2.950 . 4.500 3.355 3.343 3.370 . 0 0 "[ .]" 2
71 1 42 LEU QD 1 65 GLY H 3.440 . 5.470 3.549 2.777 4.085 . 0 0 "[ .]" 2
72 1 28 TRP HD1 1 42 LEU QD 2.980 . 4.550 3.432 3.408 3.464 . 0 0 "[ .]" 2
73 1 28 TRP HE1 1 42 LEU QD 2.810 . 4.220 2.556 2.240 2.802 . 0 0 "[ .]" 2
74 1 28 TRP HZ2 1 42 LEU QD 3.000 . 4.600 2.422 2.075 2.666 . 0 0 "[ .]" 2
75 1 53 PHE QE 1 57 LEU QD 3.350 . 5.300 3.045 2.305 3.502 . 0 0 "[ .]" 2
76 1 69 CYS HA 1 97 LEU HA 2.560 . 3.730 3.611 3.135 3.758 0.028 3 0 "[ .]" 2
77 1 104 MET HA 1 113 ASP H 2.980 . 4.560 2.891 2.371 3.751 . 0 0 "[ .]" 2
78 1 104 MET HA 1 112 TRP HA 2.560 . 3.730 2.136 1.958 2.460 . 0 0 "[ .]" 2
79 1 20 TYR QD 1 127 MET QG 3.330 . 5.260 4.267 4.228 4.354 . 0 0 "[ .]" 2
80 1 26 MET QG 1 123 SER H 2.810 . 4.220 3.587 3.216 3.794 . 0 0 "[ .]" 2
81 1 63 TRP HA 1 103 GLN HA 2.560 . 3.730 3.414 3.083 3.810 0.080 3 0 "[ .]" 2
82 1 63 TRP HE3 1 103 GLN HA 2.540 . 3.680 3.737 3.340 3.949 0.269 4 0 "[ .]" 2
83 1 63 TRP HE3 1 103 GLN QB 2.540 . 3.680 2.709 1.961 3.323 . 0 0 "[ .]" 2
84 1 63 TRP HZ3 1 103 GLN QB 2.730 . 4.050 2.755 2.208 3.088 . 0 0 "[ .]" 2
85 1 12 GLN HA 1 20 TYR QD 3.220 . 5.040 4.608 4.562 4.640 . 0 0 "[ .]" 2
86 1 52 SER HA 1 55 GLN QB 2.690 . 3.990 2.983 2.252 3.608 . 0 0 "[ .]" 2
87 1 17 ARG HA 1 129 PHE QD 3.470 . 5.540 3.627 3.059 4.064 . 0 0 "[ .]" 2
88 1 17 ARG HA 1 129 PHE QE 3.580 . 5.760 2.421 2.094 2.782 . 0 0 "[ .]" 2
89 1 86 ARG QB 1 88 TRP HD1 2.400 . 3.390 2.644 2.145 3.068 . 0 0 "[ .]" 2
90 1 27 THR HA 1 120 SER HA 2.560 . 3.730 2.879 2.194 3.268 . 0 0 "[ .]" 2
91 1 63 TRP H 1 123 SER HA 2.730 . 4.050 4.108 4.098 4.119 0.069 5 0 "[ .]" 2
92 1 67 SER HA 1 75 TRP HH2 3.330 . 5.260 4.699 3.063 5.290 0.030 4 0 "[ .]" 2
93 1 67 SER HA 1 75 TRP HZ3 2.700 . 4.000 2.881 1.989 3.409 . 0 0 "[ .]" 2
94 1 17 ARG HA 1 128 THR HA 2.560 . 3.730 3.786 3.757 3.869 0.139 5 0 "[ .]" 2
95 1 21 TYR QD 1 124 VAL HA 3.450 . 5.490 3.776 3.456 4.419 . 0 0 "[ .]" 2
96 1 63 TRP H 1 124 VAL HB 2.890 . 4.380 4.434 4.415 4.463 0.083 1 0 "[ .]" 2
97 1 11 TRP QB 1 11 TRP HD1 2.830 . 4.260 2.673 2.508 2.937 . 0 0 "[ .]" 2
98 1 11 TRP QB 1 11 TRP HE3 2.750 . 3.430 2.593 2.462 2.793 . 0 0 "[ .]" 2
99 1 112 TRP QB 1 112 TRP HD1 2.610 . 3.780 2.688 2.476 3.039 . 0 0 "[ .]" 2
100 1 112 TRP HA 1 112 TRP QB 2.600 . 3.800 2.315 2.188 2.433 . 0 0 "[ .]" 2
101 1 28 TRP HD1 1 63 TRP HE3 2.750 . 4.090 2.552 2.337 2.741 . 0 0 "[ .]" 2
102 1 28 TRP H 1 63 TRP HE1 3.100 . 4.800 3.242 2.767 4.931 0.131 3 0 "[ .]" 2
103 1 28 TRP H 1 63 TRP HZ2 3.260 . 5.120 4.495 4.178 5.371 0.251 3 0 "[ .]" 2
104 1 28 TRP HD1 1 63 TRP HA 2.960 . 4.520 3.989 3.552 4.575 0.055 3 0 "[ .]" 2
105 1 63 TRP HA 1 63 TRP HE3 2.560 . 3.720 2.453 2.066 2.741 . 0 0 "[ .]" 2
106 1 63 TRP HA 1 63 TRP HZ3 3.250 . 5.090 4.642 4.284 4.936 . 0 0 "[ .]" 2
107 1 28 TRP HD1 1 63 TRP QB 2.710 . 4.010 2.456 2.180 2.963 . 0 0 "[ .]" 2
108 1 63 TRP QB 1 63 TRP HD1 2.880 . 4.110 2.501 2.470 2.518 . 0 0 "[ .]" 2
109 1 63 TRP QB 1 63 TRP HE3 3.060 . 4.720 2.897 2.784 3.070 . 0 0 "[ .]" 2
110 1 63 TRP HZ3 1 115 LEU H 3.380 . 5.360 4.501 3.820 5.363 0.003 4 0 "[ .]" 2
111 1 75 TRP QB 1 75 TRP HD1 2.380 . 3.350 2.839 2.500 3.100 . 0 0 "[ .]" 2
112 1 75 TRP QB 1 75 TRP HE3 2.350 . 3.300 2.566 2.415 2.816 . 0 0 "[ .]" 2
113 1 75 TRP H 1 75 TRP HD1 2.690 . 3.980 2.710 1.991 3.987 0.007 5 0 "[ .]" 2
114 1 67 SER H 1 75 TRP HE3 2.840 . 4.280 2.701 1.984 4.287 0.007 5 0 "[ .]" 2
115 1 68 ALA H 1 75 TRP HZ3 3.060 . 4.720 3.459 2.962 3.999 . 0 0 "[ .]" 2
116 1 77 TRP HA 1 77 TRP HE3 2.540 . 3.680 2.269 2.038 2.939 . 0 0 "[ .]" 2
117 1 77 TRP QB 1 77 TRP HD1 2.840 . 3.900 2.494 2.459 2.522 . 0 0 "[ .]" 2
118 1 77 TRP HE3 1 78 SER H 3.010 . 4.620 2.496 1.970 4.133 . 0 0 "[ .]" 2
119 1 65 GLY H 1 77 TRP HZ3 2.910 . 4.420 3.540 2.230 4.508 0.088 4 0 "[ .]" 2
120 1 66 GLY H 1 77 TRP HZ3 2.860 . 4.320 4.008 3.373 4.362 0.042 3 0 "[ .]" 2
121 1 88 TRP QB 1 88 TRP HD1 2.650 . 3.910 2.659 2.508 2.834 . 0 0 "[ .]" 2
122 1 88 TRP QB 1 88 TRP HE3 3.040 . 4.680 2.573 2.420 2.790 . 0 0 "[ .]" 2
123 1 88 TRP H 1 88 TRP HD1 2.660 . 3.920 2.270 1.888 2.802 . 0 0 "[ .]" 2
124 1 20 TYR HA 1 20 TYR QD 2.930 . 4.460 2.163 1.931 2.519 . 0 0 "[ .]" 2
125 1 20 TYR QB 1 20 TYR QD 2.810 . 4.200 2.190 2.160 2.207 . 0 0 "[ .]" 2
126 1 20 TYR QB 1 125 CYS QB 2.670 . 3.930 2.268 2.090 2.630 . 0 0 "[ .]" 2
127 1 21 TYR HA 1 124 VAL HA 2.560 . 3.730 3.069 2.943 3.229 . 0 0 "[ .]" 2
128 1 21 TYR HA 1 21 TYR QD 2.400 . 3.390 2.791 2.430 2.948 . 0 0 "[ .]" 2
129 1 21 TYR QB 1 21 TYR QD 2.410 . 3.420 2.155 2.151 2.164 . 0 0 "[ .]" 2
130 1 22 GLU H 1 123 SER H 3.300 . 3.600 3.635 3.549 3.716 0.116 3 0 "[ .]" 2
131 1 67 SER H 1 76 THR H 3.300 . 3.600 3.447 3.331 3.561 . 0 0 "[ .]" 2
132 1 48 GLN HA 1 51 HIS H 2.700 . 3.000 3.110 3.071 3.191 0.191 1 0 "[ .]" 2
133 1 49 GLU HA 1 52 SER H 2.700 . 3.000 3.119 3.109 3.127 0.127 2 0 "[ .]" 2
134 1 50 GLU HA 1 53 PHE H 2.700 . 3.000 3.131 3.126 3.138 0.138 4 0 "[ .]" 2
stop_
save_
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