NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389391 |
1nmw   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nmw
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 1019
_Distance_constraint_stats_list.Viol_count 848
_Distance_constraint_stats_list.Viol_total 244.194
_Distance_constraint_stats_list.Viol_max 0.269
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0288
_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 3 PRO 0.013 0.013 10 0 "[ . 1]"
1 4 ALA 0.009 0.009 4 0 "[ . 1]"
1 5 ARG 0.286 0.047 1 0 "[ . 1]"
1 6 VAL 0.058 0.013 4 0 "[ . 1]"
1 7 ARG 0.349 0.060 3 0 "[ . 1]"
1 8 CYS 0.168 0.033 8 0 "[ . 1]"
1 9 SER 0.373 0.044 1 0 "[ . 1]"
1 10 HIS 0.397 0.034 10 0 "[ . 1]"
1 11 LEU 0.926 0.154 10 0 "[ . 1]"
1 12 LEU 0.829 0.161 10 0 "[ . 1]"
1 13 VAL 1.179 0.092 4 0 "[ . 1]"
1 14 LYS 0.665 0.074 9 0 "[ . 1]"
1 15 HIS 1.180 0.074 9 0 "[ . 1]"
1 16 SER 0.045 0.045 10 0 "[ . 1]"
1 17 GLN 0.245 0.051 4 0 "[ . 1]"
1 18 SER 0.251 0.044 6 0 "[ . 1]"
1 19 ARG 0.000 0.000 . 0 "[ . 1]"
1 20 ARG 0.121 0.021 5 0 "[ . 1]"
1 21 PRO 0.619 0.054 4 0 "[ . 1]"
1 22 SER 0.759 0.222 4 0 "[ . 1]"
1 23 SER 0.209 0.131 4 0 "[ . 1]"
1 24 TRP 1.203 0.100 5 0 "[ . 1]"
1 25 ARG 0.247 0.129 4 0 "[ . 1]"
1 26 GLN 0.489 0.269 4 0 "[ . 1]"
1 27 GLU 0.383 0.222 4 0 "[ . 1]"
1 28 LYS 0.269 0.269 4 0 "[ . 1]"
1 29 ILE 0.443 0.073 4 0 "[ . 1]"
1 30 THR 0.031 0.025 6 0 "[ . 1]"
1 31 ARG 0.165 0.073 4 0 "[ . 1]"
1 32 THR 0.029 0.012 10 0 "[ . 1]"
1 33 LYS 0.012 0.012 10 0 "[ . 1]"
1 34 GLU 0.011 0.007 1 0 "[ . 1]"
1 35 GLU 0.067 0.025 10 0 "[ . 1]"
1 36 ALA 0.150 0.039 4 0 "[ . 1]"
1 37 LEU 0.414 0.063 7 0 "[ . 1]"
1 38 GLU 0.028 0.019 6 0 "[ . 1]"
1 39 LEU 0.170 0.070 7 0 "[ . 1]"
1 40 ILE 1.615 0.136 10 0 "[ . 1]"
1 41 ASN 0.237 0.056 8 0 "[ . 1]"
1 42 GLY 0.035 0.010 8 0 "[ . 1]"
1 43 TYR 0.665 0.050 3 0 "[ . 1]"
1 44 ILE 0.297 0.056 8 0 "[ . 1]"
1 45 GLN 0.053 0.017 9 0 "[ . 1]"
1 46 LYS 0.060 0.049 7 0 "[ . 1]"
1 47 ILE 0.402 0.048 8 0 "[ . 1]"
1 48 LYS 0.000 0.000 . 0 "[ . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
1 50 GLY 0.000 0.000 . 0 "[ . 1]"
1 51 GLU 0.000 0.000 . 0 "[ . 1]"
1 52 GLU 0.244 0.033 9 0 "[ . 1]"
1 53 ASP 0.693 0.099 2 0 "[ . 1]"
1 54 PHE 1.247 0.090 6 0 "[ . 1]"
1 55 GLU 0.111 0.038 4 0 "[ . 1]"
1 56 SER 0.019 0.009 4 0 "[ . 1]"
1 57 LEU 0.850 0.099 2 0 "[ . 1]"
1 58 ALA 1.974 0.154 10 0 "[ . 1]"
1 59 SER 0.461 0.060 10 0 "[ . 1]"
1 60 GLN 0.514 0.039 6 0 "[ . 1]"
1 61 PHE 0.769 0.045 9 0 "[ . 1]"
1 62 SER 0.705 0.085 5 0 "[ . 1]"
1 63 ASP 0.853 0.129 4 0 "[ . 1]"
1 64 CYS 0.580 0.161 10 0 "[ . 1]"
1 65 SER 0.267 0.045 2 0 "[ . 1]"
1 66 SER 0.523 0.100 5 0 "[ . 1]"
1 67 ALA 0.930 0.092 5 0 "[ . 1]"
1 68 LYS 0.043 0.022 3 0 "[ . 1]"
1 69 ALA 0.090 0.037 5 0 "[ . 1]"
1 70 ARG 0.452 0.060 10 0 "[ . 1]"
1 71 GLY 0.242 0.037 5 0 "[ . 1]"
1 72 ASP 0.000 0.000 . 0 "[ . 1]"
1 73 LEU 0.036 0.015 3 0 "[ . 1]"
1 74 GLY 0.004 0.003 1 0 "[ . 1]"
1 75 ALA 0.014 0.011 2 0 "[ . 1]"
1 76 PHE 0.994 0.104 9 0 "[ . 1]"
1 77 SER 0.953 0.104 9 0 "[ . 1]"
1 78 ARG 0.286 0.047 1 0 "[ . 1]"
1 79 GLY 0.206 0.039 9 0 "[ . 1]"
1 80 GLN 0.174 0.039 9 0 "[ . 1]"
1 81 MET 0.031 0.010 10 0 "[ . 1]"
1 82 GLN 0.217 0.038 4 0 "[ . 1]"
1 83 LYS 0.330 0.057 8 0 "[ . 1]"
1 84 PRO 0.257 0.047 10 0 "[ . 1]"
1 85 PHE 1.029 0.101 9 0 "[ . 1]"
1 86 GLU 1.493 0.101 9 0 "[ . 1]"
1 87 ASP 0.715 0.056 1 0 "[ . 1]"
1 88 ALA 0.014 0.012 7 0 "[ . 1]"
1 89 SER 0.778 0.113 9 0 "[ . 1]"
1 90 PHE 0.916 0.113 9 0 "[ . 1]"
1 91 ALA 0.000 0.000 . 0 "[ . 1]"
1 92 LEU 0.137 0.035 5 0 "[ . 1]"
1 93 ARG 0.009 0.009 5 0 "[ . 1]"
1 94 THR 0.043 0.020 6 0 "[ . 1]"
1 95 GLY 0.021 0.009 1 0 "[ . 1]"
1 96 GLU 0.128 0.035 5 0 "[ . 1]"
1 97 MET 0.518 0.074 8 0 "[ . 1]"
1 98 SER 0.391 0.074 8 0 "[ . 1]"
1 99 GLY 0.000 0.000 . 0 "[ . 1]"
1 100 PRO 0.062 0.016 7 0 "[ . 1]"
1 101 VAL 0.147 0.033 8 0 "[ . 1]"
1 102 PHE 0.406 0.040 7 0 "[ . 1]"
1 103 THR 0.217 0.038 4 0 "[ . 1]"
1 104 ASP 0.201 0.046 6 0 "[ . 1]"
1 105 SER 0.220 0.046 6 0 "[ . 1]"
1 106 GLY 0.202 0.034 7 0 "[ . 1]"
1 107 ILE 0.510 0.063 10 0 "[ . 1]"
1 108 HIS 2.083 0.163 1 0 "[ . 1]"
1 109 ILE 2.759 0.136 10 0 "[ . 1]"
1 110 ILE 0.350 0.038 10 0 "[ . 1]"
1 111 LEU 0.100 0.044 1 0 "[ . 1]"
1 112 ARG 0.271 0.033 8 0 "[ . 1]"
1 113 THR 0.361 0.060 3 0 "[ . 1]"
1 114 GLU 0.035 0.020 6 0 "[ . 1]"
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 51 GLU H 1 52 GLU H 1.800 . 2.700 2.328 2.226 2.444 . 0 0 "[ . 1]" 1
2 1 51 GLU HA 1 52 GLU H 1.800 . 4.800 3.545 3.522 3.563 . 0 0 "[ . 1]" 1
3 1 51 GLU QB 1 52 GLU H 1.800 . 4.300 2.869 2.435 3.471 . 0 0 "[ . 1]" 1
4 1 52 GLU HA 1 53 ASP H 1.800 . 3.300 2.308 2.139 2.541 . 0 0 "[ . 1]" 1
5 1 52 GLU H 1 53 ASP H 1.800 . 4.800 4.156 3.652 4.505 . 0 0 "[ . 1]" 1
6 1 52 GLU QB 1 53 ASP H 1.800 . 4.300 3.112 2.131 3.818 . 0 0 "[ . 1]" 1
7 1 52 GLU QG 1 53 ASP H 1.800 . 5.500 3.865 3.099 4.464 . 0 0 "[ . 1]" 1
8 1 52 GLU QB 1 57 LEU MD1 1.800 . 5.500 2.246 1.790 4.528 0.010 9 0 "[ . 1]" 1
9 1 53 ASP HA 1 54 PHE H 1.800 . 2.700 2.224 2.115 2.365 . 0 0 "[ . 1]" 1
10 1 53 ASP HA 1 57 LEU H 1.800 . 4.800 4.860 4.816 4.899 0.099 2 0 "[ . 1]" 1
11 1 53 ASP HB3 1 54 PHE H 1.800 . 4.300 3.826 3.157 4.060 . 0 0 "[ . 1]" 1
12 1 53 ASP HB2 1 54 PHE H 1.800 . 3.300 3.041 2.610 3.331 0.031 9 0 "[ . 1]" 1
13 1 53 ASP H 1 53 ASP HB2 1.800 . 4.300 3.546 2.987 3.785 . 0 0 "[ . 1]" 1
14 1 53 ASP H 1 53 ASP HB3 1.800 . 3.300 2.964 2.162 3.336 0.036 3 0 "[ . 1]" 1
15 1 53 ASP H 1 54 PHE H 1.800 . 4.800 4.534 4.309 4.667 . 0 0 "[ . 1]" 1
16 1 54 PHE HA 1 57 LEU H 1.800 . 4.800 3.563 3.468 3.652 . 0 0 "[ . 1]" 1
17 1 54 PHE HA 1 57 LEU QB 1.800 . 3.800 2.348 2.057 2.913 . 0 0 "[ . 1]" 1
18 1 54 PHE HA 1 58 ALA H 1.800 . 4.800 3.233 3.133 3.342 . 0 0 "[ . 1]" 1
19 1 54 PHE HB3 1 55 GLU H 1.800 . 4.300 2.540 2.256 2.705 . 0 0 "[ . 1]" 1
20 1 54 PHE HB2 1 55 GLU H 1.800 . 4.300 3.695 3.567 3.887 . 0 0 "[ . 1]" 1
21 1 54 PHE HB2 1 111 LEU MD2 1.800 . 4.300 3.093 2.120 3.894 . 0 0 "[ . 1]" 1
22 1 54 PHE HB3 1 111 LEU MD2 1.800 . 4.300 2.967 2.242 3.943 . 0 0 "[ . 1]" 1
23 1 54 PHE HD1 1 55 GLU H 1.800 . 3.800 3.707 3.348 3.826 0.026 6 0 "[ . 1]" 1
24 1 54 PHE HD1 1 111 LEU MD2 1.800 . 4.800 4.128 3.339 4.598 . 0 0 "[ . 1]" 1
25 1 54 PHE HE1 1 111 LEU MD2 1.800 . 5.500 4.911 3.864 5.502 0.002 6 0 "[ . 1]" 1
26 1 54 PHE H 1 54 PHE HB3 1.800 . 2.700 2.736 2.670 2.790 0.090 6 0 "[ . 1]" 1
27 1 54 PHE H 1 54 PHE HB2 1.800 . 3.300 2.303 2.243 2.403 . 0 0 "[ . 1]" 1
28 1 54 PHE H 1 55 GLU H 1.800 . 3.300 2.752 2.691 2.830 . 0 0 "[ . 1]" 1
29 1 54 PHE H 1 56 SER H 1.800 . 4.800 4.504 4.040 4.804 0.004 6 0 "[ . 1]" 1
30 1 55 GLU HA 1 58 ALA MB 1.800 . 4.300 3.014 2.752 3.320 . 0 0 "[ . 1]" 1
31 1 55 GLU HA 1 56 SER H 1.800 . 5.500 3.567 3.534 3.576 . 0 0 "[ . 1]" 1
32 1 55 GLU HA 1 58 ALA H 1.800 . 4.300 4.175 4.097 4.247 . 0 0 "[ . 1]" 1
33 1 55 GLU HA 1 59 SER H 1.800 . 4.800 4.128 3.674 4.393 . 0 0 "[ . 1]" 1
34 1 55 GLU QB 1 56 SER H 1.800 . 5.500 2.381 2.031 3.054 . 0 0 "[ . 1]" 1
35 1 55 GLU H 1 55 GLU HB2 1.800 . 3.300 2.706 2.188 3.226 . 0 0 "[ . 1]" 1
36 1 55 GLU H 1 55 GLU HB3 1.800 . 4.300 3.261 2.051 3.588 . 0 0 "[ . 1]" 1
37 1 55 GLU H 1 56 SER H 1.800 . 3.300 2.862 2.713 2.990 . 0 0 "[ . 1]" 1
38 1 55 GLU H 1 57 LEU H 1.800 . 4.800 4.049 3.794 4.416 . 0 0 "[ . 1]" 1
39 1 56 SER HA 1 57 LEU H 1.800 . 4.300 3.543 3.486 3.577 . 0 0 "[ . 1]" 1
40 1 56 SER HA 1 59 SER HB3 1.800 . 3.300 3.021 2.560 3.309 0.009 4 0 "[ . 1]" 1
41 1 56 SER HA 1 59 SER H 1.800 . 4.300 3.941 3.735 4.261 . 0 0 "[ . 1]" 1
42 1 56 SER HA 1 60 GLN H 1.800 . 4.800 4.358 4.177 4.472 . 0 0 "[ . 1]" 1
43 1 56 SER H 1 56 SER HB3 1.800 . 3.300 2.669 2.344 3.101 . 0 0 "[ . 1]" 1
44 1 56 SER H 1 56 SER HB2 1.800 . 4.300 2.719 2.127 3.584 . 0 0 "[ . 1]" 1
45 1 56 SER H 1 56 SER HG 3.000 3.000 5.500 4.092 3.705 4.478 . 0 0 "[ . 1]" 1
46 1 56 SER H 1 57 LEU H 1.800 . 3.300 2.647 2.585 2.757 . 0 0 "[ . 1]" 1
47 1 56 SER H 1 58 ALA H 1.800 . 4.800 4.655 4.528 4.806 0.006 5 0 "[ . 1]" 1
48 1 57 LEU HA 1 58 ALA H 1.800 . 5.000 3.573 3.566 3.581 . 0 0 "[ . 1]" 1
49 1 57 LEU HA 1 60 GLN HB2 1.800 . 3.300 3.127 2.973 3.286 . 0 0 "[ . 1]" 1
50 1 57 LEU HA 1 60 GLN H 1.800 . 4.300 3.717 3.641 3.786 . 0 0 "[ . 1]" 1
51 1 57 LEU HA 1 61 PHE HD2 1.800 . 3.800 3.076 2.761 3.261 . 0 0 "[ . 1]" 1
52 1 57 LEU HA 1 61 PHE HE2 1.800 . 4.800 2.850 2.370 3.315 . 0 0 "[ . 1]" 1
53 1 57 LEU MD2 1 61 PHE HD2 1.800 . 3.800 2.833 1.759 3.786 0.041 6 0 "[ . 1]" 1
54 1 57 LEU MD2 1 61 PHE HE2 1.800 . 3.800 2.367 1.802 3.627 . 0 0 "[ . 1]" 1
55 1 57 LEU MD2 1 61 PHE HZ 1.800 . 5.500 4.189 3.472 5.524 0.024 9 0 "[ . 1]" 1
56 1 57 LEU H 1 58 ALA H 1.800 . 3.300 2.944 2.887 2.969 . 0 0 "[ . 1]" 1
57 1 57 LEU H 1 59 SER H 1.800 . 4.800 4.350 4.068 4.665 . 0 0 "[ . 1]" 1
58 1 57 LEU H 1 61 PHE HD2 1.800 . 5.500 5.357 5.036 5.545 0.045 9 0 "[ . 1]" 1
59 1 58 ALA HA 1 59 SER H 1.800 . 4.300 3.558 3.539 3.568 . 0 0 "[ . 1]" 1
60 1 58 ALA HA 1 62 SER H 1.800 . 3.800 3.863 3.838 3.885 0.085 5 0 "[ . 1]" 1
61 1 58 ALA HA 1 62 SER HA 1.800 . 4.800 4.084 4.001 4.178 . 0 0 "[ . 1]" 1
62 1 58 ALA HA 1 61 PHE H 1.800 . 4.300 3.512 3.359 3.634 . 0 0 "[ . 1]" 1
63 1 58 ALA HA 1 62 SER QB 1.800 . 4.300 3.578 3.135 4.307 0.007 1 0 "[ . 1]" 1
64 1 58 ALA MB 1 59 SER H 1.800 . 3.800 2.425 2.255 2.549 . 0 0 "[ . 1]" 1
65 1 58 ALA MB 1 67 ALA H 1.800 . 5.500 5.568 5.544 5.592 0.092 5 0 "[ . 1]" 1
66 1 58 ALA MB 1 70 ARG HA 1.800 . 5.500 3.660 3.399 4.004 . 0 0 "[ . 1]" 1
67 1 58 ALA MB 1 71 GLY HA3 1.800 . 3.800 2.257 2.030 2.538 . 0 0 "[ . 1]" 1
68 1 58 ALA MB 1 71 GLY HA2 3.000 3.000 5.000 3.122 2.972 3.527 0.028 8 0 "[ . 1]" 1
69 1 58 ALA H 1 59 SER H 1.800 . 3.300 3.091 2.928 3.283 . 0 0 "[ . 1]" 1
70 1 58 ALA H 1 60 GLN H 1.800 . 4.800 4.694 4.608 4.788 . 0 0 "[ . 1]" 1
71 1 59 SER HA 1 60 GLN H 1.800 . 5.000 3.578 3.569 3.586 . 0 0 "[ . 1]" 1
72 1 59 SER HA 1 62 SER H 1.800 . 4.800 3.419 3.366 3.520 . 0 0 "[ . 1]" 1
73 1 59 SER HA 1 67 ALA MB 1.800 . 4.800 3.021 2.573 3.400 . 0 0 "[ . 1]" 1
74 1 59 SER HA 1 70 ARG QB 1.800 . 3.800 3.793 3.600 3.858 0.058 4 0 "[ . 1]" 1
75 1 59 SER HA 1 70 ARG H 1.800 . 4.300 4.284 4.085 4.360 0.060 10 0 "[ . 1]" 1
76 1 59 SER HA 1 71 GLY H 1.800 . 4.800 4.414 4.228 4.798 . 0 0 "[ . 1]" 1
77 1 59 SER HB3 1 60 GLN H 1.800 . 3.800 2.528 2.275 3.540 . 0 0 "[ . 1]" 1
78 1 59 SER HB2 1 60 GLN H 1.800 . 4.800 3.800 3.631 3.917 . 0 0 "[ . 1]" 1
79 1 59 SER H 1 59 SER HB3 1.800 . 3.300 2.388 2.268 2.707 . 0 0 "[ . 1]" 1
80 1 59 SER H 1 59 SER HB2 1.800 . 4.300 2.774 2.376 3.544 . 0 0 "[ . 1]" 1
81 1 59 SER H 1 60 GLN H 1.800 . 3.300 3.032 2.961 3.102 . 0 0 "[ . 1]" 1
82 1 59 SER H 1 61 PHE H 1.800 . 4.800 4.002 3.915 4.091 . 0 0 "[ . 1]" 1
83 1 59 SER H 1 70 ARG HA 1.800 . 3.800 3.204 3.004 3.485 . 0 0 "[ . 1]" 1
84 1 60 GLN H 1 61 PHE H 1.800 . 2.700 2.712 2.678 2.737 0.037 9 0 "[ . 1]" 1
85 1 60 GLN HB3 1 61 PHE H 1.800 . 4.800 3.996 3.683 4.129 . 0 0 "[ . 1]" 1
86 1 60 GLN HB2 1 61 PHE H 1.800 . 4.800 3.414 3.350 3.495 . 0 0 "[ . 1]" 1
87 1 60 GLN HB2 1 61 PHE HD2 1.800 . 3.800 3.796 3.639 3.823 0.023 3 0 "[ . 1]" 1
88 1 60 GLN HB2 1 61 PHE HE2 1.800 . 3.800 3.689 3.424 3.813 0.013 9 0 "[ . 1]" 1
89 1 60 GLN HB2 1 61 PHE HZ 1.800 . 4.800 4.345 4.103 4.528 . 0 0 "[ . 1]" 1
90 1 60 GLN HB3 1 61 PHE HD1 1.800 . 4.300 4.322 4.307 4.339 0.039 6 0 "[ . 1]" 1
91 1 60 GLN HB3 1 61 PHE HE1 1.800 . 4.300 4.014 3.931 4.086 . 0 0 "[ . 1]" 1
92 1 60 GLN HB3 1 61 PHE HZ 1.800 . 4.300 4.051 3.638 4.159 . 0 0 "[ . 1]" 1
93 1 60 GLN H 1 62 SER H 1.800 . 4.800 4.049 3.975 4.146 . 0 0 "[ . 1]" 1
94 1 61 PHE H 1 62 SER H 1.800 . 2.700 1.934 1.856 2.007 . 0 0 "[ . 1]" 1
95 1 61 PHE HD2 1 62 SER H 4.000 4.000 6.000 5.126 4.754 5.330 . 0 0 "[ . 1]" 1
96 1 62 SER HA 1 63 ASP H 1.800 . 2.700 2.181 2.146 2.213 . 0 0 "[ . 1]" 1
97 1 62 SER QB 1 63 ASP H 1.800 . 5.500 3.731 3.453 3.984 . 0 0 "[ . 1]" 1
98 1 62 SER H 1 63 ASP H 1.800 . 5.500 4.339 4.276 4.440 . 0 0 "[ . 1]" 1
99 1 61 PHE HA 1 62 SER H 1.800 . 4.300 3.231 3.222 3.239 . 0 0 "[ . 1]" 1
100 1 61 PHE QB 1 62 SER H 1.800 . 5.500 3.522 3.509 3.546 . 0 0 "[ . 1]" 1
101 1 63 ASP H 1 64 CYS H 1.800 . 3.300 2.652 2.226 3.137 . 0 0 "[ . 1]" 1
102 1 64 CYS H 1 67 ALA H 1.800 . 5.500 4.230 3.437 4.805 . 0 0 "[ . 1]" 1
103 1 64 CYS HA 1 64 CYS HB2 1.800 . 2.700 2.616 2.554 2.663 . 0 0 "[ . 1]" 1
104 1 64 CYS HA 1 65 SER H 1.800 . 2.700 2.443 2.367 2.532 . 0 0 "[ . 1]" 1
105 1 64 CYS HA 1 67 ALA H 1.800 . 5.500 5.234 4.691 5.400 . 0 0 "[ . 1]" 1
106 1 65 SER H 1 66 SER H 1.800 . 3.800 2.768 2.643 2.852 . 0 0 "[ . 1]" 1
107 1 65 SER H 1 67 ALA H 1.800 . 4.800 4.644 4.311 4.805 0.005 3 0 "[ . 1]" 1
108 1 65 SER HA 1 66 SER H 1.800 . 4.300 3.321 3.265 3.429 . 0 0 "[ . 1]" 1
109 1 65 SER HB3 1 66 SER H 1.800 . 4.300 4.221 3.880 4.345 0.045 2 0 "[ . 1]" 1
110 1 66 SER H 1 67 ALA H 1.800 . 5.500 2.628 2.577 2.663 . 0 0 "[ . 1]" 1
111 1 66 SER H 1 68 LYS H 1.800 . 5.500 4.472 4.407 4.621 . 0 0 "[ . 1]" 1
112 1 66 SER HA 1 67 ALA H 1.800 . 3.800 3.477 3.442 3.508 . 0 0 "[ . 1]" 1
113 1 66 SER HA 1 69 ALA MB 1.800 . 5.500 3.973 3.737 4.291 . 0 0 "[ . 1]" 1
114 1 66 SER HA 1 69 ALA H 1.800 . 4.300 3.576 3.397 3.734 . 0 0 "[ . 1]" 1
115 1 66 SER HA 1 71 GLY HA2 1.800 . 5.500 4.244 3.796 4.828 . 0 0 "[ . 1]" 1
116 1 66 SER HA 1 71 GLY H 1.800 . 5.500 3.927 3.548 4.248 . 0 0 "[ . 1]" 1
117 1 66 SER HB3 1 67 ALA H 1.800 . 5.500 3.637 3.007 4.204 . 0 0 "[ . 1]" 1
118 1 66 SER HB2 1 67 ALA H 1.800 . 5.500 3.479 2.754 4.166 . 0 0 "[ . 1]" 1
119 1 67 ALA H 1 68 LYS H 1.800 . 3.800 2.934 2.887 2.998 . 0 0 "[ . 1]" 1
120 1 67 ALA H 1 69 ALA H 1.800 . 4.800 4.476 4.323 4.695 . 0 0 "[ . 1]" 1
121 1 67 ALA H 1 71 GLY H 1.800 . 5.500 4.134 3.880 4.485 . 0 0 "[ . 1]" 1
122 1 67 ALA HA 1 71 GLY H 1.800 . 3.300 3.135 2.739 3.317 0.017 5 0 "[ . 1]" 1
123 1 67 ALA HA 1 70 ARG H 1.800 . 4.300 2.945 2.627 3.197 . 0 0 "[ . 1]" 1
124 1 67 ALA HA 1 68 LYS H 1.800 . 4.800 3.513 3.495 3.552 . 0 0 "[ . 1]" 1
125 1 67 ALA MB 1 68 LYS H 1.800 . 4.800 2.833 2.747 2.896 . 0 0 "[ . 1]" 1
126 1 67 ALA MB 1 68 LYS HA 1.800 . 5.500 3.777 3.719 3.866 . 0 0 "[ . 1]" 1
127 1 67 ALA MB 1 71 GLY H 1.800 . 5.500 4.568 4.276 4.756 . 0 0 "[ . 1]" 1
128 1 68 LYS H 1 69 ALA H 1.800 . 3.300 2.751 2.710 2.847 . 0 0 "[ . 1]" 1
129 1 68 LYS H 1 70 ARG H 1.800 . 4.800 3.846 3.666 4.043 . 0 0 "[ . 1]" 1
130 1 68 LYS HA 1 69 ALA H 1.800 . 4.800 3.505 3.469 3.553 . 0 0 "[ . 1]" 1
131 1 68 LYS QG 1 69 ALA H 1.800 . 3.800 2.910 1.986 3.822 0.022 3 0 "[ . 1]" 1
132 1 68 LYS QB 1 69 ALA H 1.800 . 3.800 3.020 2.430 3.539 . 0 0 "[ . 1]" 1
133 1 69 ALA H 1 70 ARG H 1.800 . 3.300 2.352 1.991 2.636 . 0 0 "[ . 1]" 1
134 1 69 ALA HA 1 70 ARG HA 1.800 . 5.500 4.987 4.922 5.122 . 0 0 "[ . 1]" 1
135 1 69 ALA H 1 71 GLY H 1.800 . 3.300 3.246 3.162 3.337 0.037 5 0 "[ . 1]" 1
136 1 69 ALA MB 1 72 ASP HB2 1.800 . 4.800 3.371 2.909 4.155 . 0 0 "[ . 1]" 1
137 1 69 ALA MB 1 70 ARG H 1.800 . 5.500 3.501 3.180 3.624 . 0 0 "[ . 1]" 1
138 1 69 ALA MB 1 72 ASP H 1.800 . 5.500 3.311 2.924 3.582 . 0 0 "[ . 1]" 1
139 1 69 ALA MB 1 71 GLY H 1.800 . 5.500 3.550 3.027 3.867 . 0 0 "[ . 1]" 1
140 1 70 ARG H 1 71 GLY H 1.800 . 3.300 2.702 2.422 2.930 . 0 0 "[ . 1]" 1
141 1 70 ARG H 1 72 ASP H 1.800 . 4.800 4.531 4.240 4.686 . 0 0 "[ . 1]" 1
142 1 70 ARG HA 1 71 GLY H 1.800 . 3.300 2.806 2.704 2.962 . 0 0 "[ . 1]" 1
143 1 70 ARG H 1 70 ARG HA 1.800 . 2.700 2.264 2.259 2.276 . 0 0 "[ . 1]" 1
144 1 70 ARG QB 1 71 GLY H 1.800 . 5.500 3.894 3.787 4.057 . 0 0 "[ . 1]" 1
145 1 71 GLY H 1 72 ASP H 1.800 . 3.300 3.076 2.737 3.227 . 0 0 "[ . 1]" 1
146 1 71 GLY H 1 72 ASP QB 1.800 . 5.500 4.745 4.497 5.410 . 0 0 "[ . 1]" 1
147 1 71 GLY HA3 1 72 ASP H 1.800 . 4.300 2.870 2.770 3.200 . 0 0 "[ . 1]" 1
148 1 71 GLY H 1 71 GLY HA2 1.800 . 2.700 2.359 2.318 2.383 . 0 0 "[ . 1]" 1
149 1 71 GLY HA2 1 72 ASP H 1.800 . 4.300 3.523 3.374 3.560 . 0 0 "[ . 1]" 1
150 1 71 GLY HA2 1 72 ASP HA 1.800 . 5.500 4.810 4.736 4.854 . 0 0 "[ . 1]" 1
151 1 71 GLY HA3 1 72 ASP HA 1.800 . 4.800 4.348 4.323 4.419 . 0 0 "[ . 1]" 1
152 1 72 ASP HA 1 73 LEU H 1.800 . 2.700 2.162 2.137 2.194 . 0 0 "[ . 1]" 1
153 1 72 ASP H 1 73 LEU H 1.800 . 5.500 4.388 4.265 4.558 . 0 0 "[ . 1]" 1
154 1 72 ASP QB 1 73 LEU H 1.800 . 4.800 3.734 3.460 3.897 . 0 0 "[ . 1]" 1
155 1 72 ASP QB 1 74 GLY H 1.800 . 4.800 3.275 2.661 3.946 . 0 0 "[ . 1]" 1
156 1 73 LEU H 1 74 GLY H 1.800 . 2.700 2.541 2.196 2.703 0.003 1 0 "[ . 1]" 1
157 1 73 LEU HA 1 73 LEU MD2 1.800 . 3.800 2.496 1.985 3.419 . 0 0 "[ . 1]" 1
158 1 73 LEU QB 1 81 MET ME 1.800 . 4.800 3.530 2.621 4.525 . 0 0 "[ . 1]" 1
159 1 73 LEU MD1 1 85 PHE HZ 1.800 . 3.300 2.025 1.826 2.622 . 0 0 "[ . 1]" 1
160 1 73 LEU MD1 1 81 MET ME 1.800 . 5.500 3.241 2.074 4.568 . 0 0 "[ . 1]" 1
161 1 74 GLY HA3 1 75 ALA H 1.800 . 3.300 2.502 2.372 2.656 . 0 0 "[ . 1]" 1
162 1 74 GLY HA2 1 75 ALA H 1.800 . 3.300 2.632 2.491 2.776 . 0 0 "[ . 1]" 1
163 1 74 GLY H 1 75 ALA H 1.800 . 5.500 4.580 4.475 4.640 . 0 0 "[ . 1]" 1
164 1 75 ALA HA 1 76 PHE H 1.800 . 2.700 2.156 2.144 2.172 . 0 0 "[ . 1]" 1
165 1 75 ALA HA 1 76 PHE QD 1.800 . 4.300 3.847 3.284 4.215 . 0 0 "[ . 1]" 1
166 1 75 ALA HA 1 76 PHE QE 1.800 . 5.500 4.775 4.234 5.175 . 0 0 "[ . 1]" 1
167 1 75 ALA MB 1 76 PHE H 1.800 . 3.800 3.307 3.171 3.419 . 0 0 "[ . 1]" 1
168 1 76 PHE HA 1 77 SER H 1.800 . 2.700 2.538 2.479 2.568 . 0 0 "[ . 1]" 1
169 1 76 PHE H 1 77 SER H 1.800 . 5.500 4.421 4.412 4.447 . 0 0 "[ . 1]" 1
170 1 76 PHE HB2 1 81 MET ME 1.800 . 4.800 3.823 2.463 4.766 . 0 0 "[ . 1]" 1
171 1 76 PHE HB3 1 77 SER H 1.800 . 3.300 3.385 3.368 3.404 0.104 9 0 "[ . 1]" 1
172 1 76 PHE HB3 1 80 GLN QB 1.800 . 4.800 4.134 3.357 4.797 . 0 0 "[ . 1]" 1
173 1 76 PHE QD 1 90 PHE HE1 1.800 . 3.300 3.202 3.000 3.303 0.003 6 0 "[ . 1]" 1
174 1 76 PHE QD 1 77 SER H 1.800 . 4.800 3.204 2.972 3.621 . 0 0 "[ . 1]" 1
175 1 76 PHE QE 1 90 PHE HE1 1.800 . 3.300 2.124 1.925 2.378 . 0 0 "[ . 1]" 1
176 1 76 PHE QE 1 85 PHE QE 1.800 . 4.800 3.221 2.998 3.413 . 0 0 "[ . 1]" 1
177 1 76 PHE HZ 1 85 PHE QE 1.800 . 3.300 2.575 2.294 2.941 . 0 0 "[ . 1]" 1
178 1 76 PHE HZ 1 85 PHE QD 1.800 . 4.300 3.952 3.500 4.283 . 0 0 "[ . 1]" 1
179 1 76 PHE HZ 1 89 SER HA 1.800 . 5.500 5.232 4.895 5.420 . 0 0 "[ . 1]" 1
180 1 77 SER HA 1 78 ARG H 1.800 . 3.300 2.212 2.147 2.285 . 0 0 "[ . 1]" 1
181 1 77 SER HA 1 90 PHE HZ 1.800 . 3.300 3.201 2.985 3.324 0.024 1 0 "[ . 1]" 1
182 1 77 SER HA 1 90 PHE QE 1.800 . 4.800 4.328 3.969 4.477 . 0 0 "[ . 1]" 1
183 1 77 SER HB3 1 78 ARG H 1.800 . 3.300 3.101 2.840 3.243 . 0 0 "[ . 1]" 1
184 1 77 SER HB2 1 78 ARG H 1.800 . 4.300 4.029 3.531 4.295 . 0 0 "[ . 1]" 1
185 1 77 SER H 1 78 ARG H 1.800 . 5.500 4.457 4.382 4.500 . 0 0 "[ . 1]" 1
186 1 77 SER H 1 90 PHE HZ 1.800 . 5.500 5.447 5.212 5.514 0.014 9 0 "[ . 1]" 1
187 1 78 ARG HA 1 79 GLY H 1.800 . 2.700 2.211 2.155 2.314 . 0 0 "[ . 1]" 1
188 1 78 ARG HA 1 86 GLU HB3 1.800 . 4.800 4.438 3.821 4.806 0.006 1 0 "[ . 1]" 1
189 1 78 ARG HA 1 86 GLU HB2 1.800 . 5.500 4.035 3.450 4.522 . 0 0 "[ . 1]" 1
190 1 78 ARG HA 1 86 GLU QG 1.800 . 5.500 2.159 1.833 3.345 . 0 0 "[ . 1]" 1
191 1 79 GLY H 1 80 GLN H 1.800 . 3.300 2.247 1.805 2.549 . 0 0 "[ . 1]" 1
192 1 80 GLN H 1 81 MET H 1.800 . 2.700 2.392 2.187 2.537 . 0 0 "[ . 1]" 1
193 1 80 GLN HA 1 81 MET H 1.800 . 4.800 3.558 3.517 3.573 . 0 0 "[ . 1]" 1
194 1 80 GLN HB3 1 81 MET H 1.800 . 4.800 2.854 2.274 3.468 . 0 0 "[ . 1]" 1
195 1 80 GLN QG 1 81 MET ME 1.800 . 4.800 3.361 2.057 4.797 . 0 0 "[ . 1]" 1
196 1 81 MET HA 1 82 GLN H 1.800 . 2.700 2.546 2.452 2.594 . 0 0 "[ . 1]" 1
197 1 81 MET H 1 82 GLN H 1.800 . 5.500 4.532 4.500 4.578 . 0 0 "[ . 1]" 1
198 1 82 GLN HA 1 83 LYS H 1.800 . 2.700 2.319 2.256 2.412 . 0 0 "[ . 1]" 1
199 1 82 GLN H 1 85 PHE H 1.800 . 5.500 4.537 4.367 4.709 . 0 0 "[ . 1]" 1
200 1 82 GLN H 1 85 PHE HB2 1.800 . 4.800 3.231 3.017 3.549 . 0 0 "[ . 1]" 1
201 1 82 GLN H 1 85 PHE HB3 1.800 . 3.800 3.227 2.886 3.649 . 0 0 "[ . 1]" 1
202 1 82 GLN H 1 85 PHE QD 1.800 . 5.500 4.206 3.946 4.609 . 0 0 "[ . 1]" 1
203 1 82 GLN H 1 86 GLU H 1.800 . 5.500 4.704 4.361 5.100 . 0 0 "[ . 1]" 1
204 1 82 GLN QB 1 103 THR HB 1.800 . 3.800 3.812 3.724 3.838 0.038 4 0 "[ . 1]" 1
205 1 82 GLN QB 1 103 THR HA 1.800 . 5.500 5.338 4.865 5.512 0.012 4 0 "[ . 1]" 1
206 1 83 LYS H 1 83 LYS HB3 1.800 . 4.300 3.181 2.334 3.574 . 0 0 "[ . 1]" 1
207 1 83 LYS H 1 83 LYS HB2 1.800 . 4.300 2.478 2.075 2.959 . 0 0 "[ . 1]" 1
208 1 83 LYS HA 1 85 PHE H 1.800 . 4.800 4.092 4.001 4.190 . 0 0 "[ . 1]" 1
209 1 83 LYS HA 1 86 GLU H 1.800 . 3.800 3.833 3.822 3.857 0.057 8 0 "[ . 1]" 1
210 1 83 LYS H 1 85 PHE H 1.800 . 4.800 3.994 3.784 4.192 . 0 0 "[ . 1]" 1
211 1 84 PRO HA 1 87 ASP HB3 1.800 . 3.300 3.149 3.035 3.280 . 0 0 "[ . 1]" 1
212 1 84 PRO HA 1 87 ASP H 1.800 . 3.800 3.824 3.808 3.847 0.047 10 0 "[ . 1]" 1
213 1 84 PRO HA 1 88 ALA H 1.800 . 4.300 3.803 3.436 4.227 . 0 0 "[ . 1]" 1
214 1 84 PRO HA 1 85 PHE H 1.800 . 3.800 3.495 3.468 3.521 . 0 0 "[ . 1]" 1
215 1 85 PHE HA 1 86 GLU H 1.800 . 4.800 3.544 3.535 3.552 . 0 0 "[ . 1]" 1
216 1 84 PRO HA 1 87 ASP HB2 1.800 . 3.300 3.225 3.002 3.304 0.004 3 0 "[ . 1]" 1
217 1 85 PHE HA 1 88 ALA MB 1.800 . 4.800 3.251 3.090 3.423 . 0 0 "[ . 1]" 1
218 1 85 PHE HA 1 101 VAL MG1 1.800 . 4.300 3.516 2.929 3.999 . 0 0 "[ . 1]" 1
219 1 85 PHE HB2 1 86 GLU H 1.800 . 3.300 3.378 3.348 3.401 0.101 9 0 "[ . 1]" 1
220 1 85 PHE HB3 1 86 GLU H 1.800 . 4.800 1.974 1.934 2.002 . 0 0 "[ . 1]" 1
221 1 85 PHE QD 1 86 GLU H 1.800 . 3.300 3.137 2.928 3.277 . 0 0 "[ . 1]" 1
222 1 85 PHE QE 1 108 HIS QB 1.800 . 3.300 3.216 3.168 3.258 . 0 0 "[ . 1]" 1
223 1 85 PHE QE 1 108 HIS HE1 1.800 . 5.500 5.472 5.458 5.507 0.007 8 0 "[ . 1]" 1
224 1 85 PHE H 1 86 GLU H 1.800 . 3.300 2.821 2.787 2.847 . 0 0 "[ . 1]" 1
225 1 85 PHE H 1 87 ASP H 1.800 . 4.800 4.096 4.033 4.182 . 0 0 "[ . 1]" 1
226 1 85 PHE H 1 101 VAL MG1 1.800 . 5.500 3.896 3.296 4.338 . 0 0 "[ . 1]" 1
227 1 86 GLU HA 1 89 SER HB3 1.800 . 3.300 3.332 3.310 3.350 0.050 8 0 "[ . 1]" 1
228 1 86 GLU HA 1 90 PHE H 1.800 . 5.500 3.438 3.369 3.517 . 0 0 "[ . 1]" 1
229 1 86 GLU HA 1 90 PHE HD1 1.800 . 4.300 2.860 2.691 3.452 . 0 0 "[ . 1]" 1
230 1 86 GLU HA 1 90 PHE HE1 1.800 . 4.800 3.734 3.276 4.665 . 0 0 "[ . 1]" 1
231 1 85 PHE QE 1 86 GLU HA 1.800 . 5.500 4.735 4.432 4.956 . 0 0 "[ . 1]" 1
232 1 86 GLU HA 1 89 SER HB2 1.800 . 4.300 2.880 2.560 4.142 . 0 0 "[ . 1]" 1
233 1 86 GLU HA 1 88 ALA H 1.800 . 5.500 4.857 4.698 5.055 . 0 0 "[ . 1]" 1
234 1 86 GLU HB3 1 87 ASP H 1.800 . 2.700 2.607 2.464 2.732 0.032 10 0 "[ . 1]" 1
235 1 86 GLU HB2 1 87 ASP H 1.800 . 4.300 3.476 2.889 3.912 . 0 0 "[ . 1]" 1
236 1 86 GLU H 1 86 GLU HB3 1.800 . 4.300 2.927 2.432 3.364 . 0 0 "[ . 1]" 1
237 1 86 GLU H 1 86 GLU HB2 1.800 . 3.300 2.269 2.059 2.600 . 0 0 "[ . 1]" 1
238 1 86 GLU H 1 87 ASP H 1.800 . 3.300 2.911 2.852 2.978 . 0 0 "[ . 1]" 1
239 1 86 GLU H 1 88 ALA H 1.800 . 4.800 4.658 4.472 4.802 0.002 1 0 "[ . 1]" 1
240 1 87 ASP HA 1 90 PHE HB3 1.800 . 4.300 4.341 4.328 4.356 0.056 1 0 "[ . 1]" 1
241 1 87 ASP HA 1 88 ALA H 1.800 . 4.800 3.574 3.568 3.577 . 0 0 "[ . 1]" 1
242 1 87 ASP HA 1 90 PHE HB2 1.800 . 3.300 3.024 2.903 3.238 . 0 0 "[ . 1]" 1
243 1 87 ASP HB3 1 88 ALA H 1.800 . 3.800 2.262 2.155 2.410 . 0 0 "[ . 1]" 1
244 1 87 ASP HB2 1 88 ALA H 1.800 . 3.800 3.355 3.169 3.545 . 0 0 "[ . 1]" 1
245 1 87 ASP H 1 87 ASP HB3 1.800 . 4.300 2.977 2.805 3.149 . 0 0 "[ . 1]" 1
246 1 87 ASP H 1 87 ASP HB2 1.800 . 3.300 2.186 2.093 2.298 . 0 0 "[ . 1]" 1
247 1 87 ASP H 1 88 ALA MB 1.800 . 5.500 4.524 4.474 4.568 . 0 0 "[ . 1]" 1
248 1 87 ASP H 1 88 ALA H 1.800 . 3.300 2.953 2.871 3.018 . 0 0 "[ . 1]" 1
249 1 87 ASP H 1 89 SER H 1.800 . 4.800 4.276 4.161 4.360 . 0 0 "[ . 1]" 1
250 1 88 ALA HA 1 91 ALA MB 1.800 . 4.800 2.430 2.219 2.750 . 0 0 "[ . 1]" 1
251 1 88 ALA MB 1 89 SER H 1.800 . 4.800 2.409 2.277 2.510 . 0 0 "[ . 1]" 1
252 1 88 ALA MB 1 101 VAL MG1 1.800 . 4.800 3.916 3.417 4.268 . 0 0 "[ . 1]" 1
253 1 88 ALA MB 1 101 VAL MG2 1.800 . 3.800 3.003 2.681 3.156 . 0 0 "[ . 1]" 1
254 1 88 ALA H 1 89 SER H 1.800 . 3.300 2.800 2.761 2.850 . 0 0 "[ . 1]" 1
255 1 88 ALA H 1 90 PHE H 1.800 . 4.800 4.399 4.241 4.624 . 0 0 "[ . 1]" 1
256 1 89 SER H 1 90 PHE H 1.800 . 3.300 2.832 2.776 2.935 . 0 0 "[ . 1]" 1
257 1 88 ALA H 1 101 VAL MG1 1.800 . 5.500 5.296 4.737 5.512 0.012 7 0 "[ . 1]" 1
258 1 88 ALA H 1 101 VAL MG2 1.800 . 5.500 5.013 4.632 5.218 . 0 0 "[ . 1]" 1
259 1 89 SER HB3 1 90 PHE H 1.800 . 3.300 2.704 2.522 3.413 0.113 9 0 "[ . 1]" 1
260 1 89 SER HA 1 90 PHE H 1.800 . 4.800 3.548 3.526 3.556 . 0 0 "[ . 1]" 1
261 1 89 SER HB2 1 90 PHE HD1 1.800 . 3.300 3.319 3.308 3.328 0.028 8 0 "[ . 1]" 1
262 1 89 SER H 1 91 ALA H 1.800 . 4.800 3.795 3.732 3.861 . 0 0 "[ . 1]" 1
263 1 89 SER HA 1 91 ALA H 1.800 . 4.300 3.903 3.797 4.065 . 0 0 "[ . 1]" 1
264 1 89 SER H 1 90 PHE HD1 1.800 . 5.500 4.334 4.123 4.737 . 0 0 "[ . 1]" 1
265 1 90 PHE HA 1 90 PHE HD2 1.800 . 3.800 3.762 3.561 3.831 0.031 9 0 "[ . 1]" 1
266 1 90 PHE H 1 90 PHE HB3 1.800 . 3.800 3.509 3.482 3.529 . 0 0 "[ . 1]" 1
267 1 90 PHE H 1 90 PHE HB2 1.800 . 3.800 2.213 2.164 2.255 . 0 0 "[ . 1]" 1
268 1 90 PHE H 1 91 ALA H 1.800 . 3.300 2.634 2.581 2.738 . 0 0 "[ . 1]" 1
269 1 90 PHE H 1 92 LEU H 1.800 . 4.800 4.160 4.029 4.278 . 0 0 "[ . 1]" 1
270 1 90 PHE HB2 1 91 ALA H 1.800 . 5.500 3.397 3.229 3.489 . 0 0 "[ . 1]" 1
271 1 91 ALA HA 1 92 LEU H 1.800 . 4.300 3.391 3.290 3.452 . 0 0 "[ . 1]" 1
272 1 91 ALA MB 1 92 LEU H 1.800 . 5.500 3.099 2.965 3.311 . 0 0 "[ . 1]" 1
273 1 92 LEU HA 1 93 ARG H 1.800 . 2.700 2.381 2.301 2.469 . 0 0 "[ . 1]" 1
274 1 92 LEU QB 1 93 ARG H 1.800 . 4.800 2.592 2.224 3.008 . 0 0 "[ . 1]" 1
275 1 92 LEU MD1 1 112 ARG H 1.800 . 5.500 4.184 2.409 5.514 0.014 1 0 "[ . 1]" 1
276 1 92 LEU MD1 1 112 ARG QB 1.800 . 5.500 3.676 1.786 4.792 0.014 5 0 "[ . 1]" 1
277 1 92 LEU MD2 1 98 SER HA 1.800 . 3.800 2.473 1.906 3.783 . 0 0 "[ . 1]" 1
278 1 92 LEU MD2 1 98 SER HB3 1.800 . 3.800 2.432 1.838 3.374 . 0 0 "[ . 1]" 1
279 1 93 ARG H 1 96 GLU QB 1.800 . 3.800 2.229 1.925 2.602 . 0 0 "[ . 1]" 1
280 1 93 ARG H 1 94 THR H 1.800 . 5.500 4.519 4.479 4.566 . 0 0 "[ . 1]" 1
281 1 93 ARG H 1 96 GLU QG 1.800 . 5.500 2.791 2.122 3.258 . 0 0 "[ . 1]" 1
282 1 93 ARG HA 1 94 THR H 1.800 . 3.300 2.481 2.247 2.583 . 0 0 "[ . 1]" 1
283 1 93 ARG QB 1 94 THR H 1.800 . 3.800 2.554 2.104 3.560 . 0 0 "[ . 1]" 1
284 1 93 ARG QG 1 94 THR H 1.800 . 5.500 3.115 1.914 4.139 . 0 0 "[ . 1]" 1
285 1 94 THR HA 1 95 GLY H 1.800 . 3.300 2.148 2.139 2.167 . 0 0 "[ . 1]" 1
286 1 94 THR HB 1 95 GLY H 1.800 . 4.300 4.163 3.895 4.309 0.009 1 0 "[ . 1]" 1
287 1 94 THR H 1 95 GLY H 1.800 . 5.500 4.477 4.385 4.577 . 0 0 "[ . 1]" 1
288 1 94 THR MG 1 95 GLY H 1.800 . 3.800 2.897 2.492 3.208 . 0 0 "[ . 1]" 1
289 1 94 THR H 1 94 THR MG 1.800 . 4.300 3.689 3.432 3.749 . 0 0 "[ . 1]" 1
290 1 94 THR MG 1 113 THR HA 1.800 . 4.300 3.939 3.435 4.320 0.020 6 0 "[ . 1]" 1
291 1 95 GLY HA3 1 96 GLU H 1.800 . 4.300 3.439 3.165 3.497 . 0 0 "[ . 1]" 1
292 1 95 GLY HA2 1 96 GLU H 1.800 . 4.800 3.065 2.968 3.392 . 0 0 "[ . 1]" 1
293 1 95 GLY H 1 96 GLU H 1.800 . 3.300 2.444 2.266 2.642 . 0 0 "[ . 1]" 1
294 1 95 GLY H 1 113 THR HA 1.800 . 4.300 3.731 2.809 4.307 0.007 5 0 "[ . 1]" 1
295 1 96 GLU HA 1 97 MET H 1.800 . 2.700 2.361 2.218 2.474 . 0 0 "[ . 1]" 1
296 1 96 GLU HA 1 97 MET HA 1.800 . 5.500 4.419 4.384 4.464 . 0 0 "[ . 1]" 1
297 1 96 GLU HB2 1 97 MET H 1.800 . 4.800 3.984 3.663 4.240 . 0 0 "[ . 1]" 1
298 1 96 GLU HB3 1 97 MET H 1.800 . 3.300 2.782 2.273 3.307 0.007 6 0 "[ . 1]" 1
299 1 96 GLU QG 1 97 MET H 1.800 . 5.500 3.255 2.092 4.317 . 0 0 "[ . 1]" 1
300 1 96 GLU H 1 96 GLU HB2 1.800 . 3.800 2.377 2.097 2.555 . 0 0 "[ . 1]" 1
301 1 96 GLU H 1 112 ARG HB2 1.800 . 5.500 3.853 3.043 4.698 . 0 0 "[ . 1]" 1
302 1 97 MET HA 1 98 SER HB2 1.800 . 5.500 5.529 5.511 5.574 0.074 8 0 "[ . 1]" 1
303 1 97 MET HA 1 98 SER HB3 1.800 . 4.800 4.242 4.158 4.838 0.038 8 0 "[ . 1]" 1
304 1 97 MET HA 1 98 SER H 1.800 . 2.700 2.188 2.122 2.229 . 0 0 "[ . 1]" 1
305 1 97 MET HA 1 110 ILE H 1.800 . 4.800 4.605 4.254 4.820 0.020 1 0 "[ . 1]" 1
306 1 97 MET HA 1 111 LEU HA 1.800 . 2.700 2.359 2.211 2.489 . 0 0 "[ . 1]" 1
307 1 97 MET HA 1 112 ARG H 1.800 . 4.300 3.878 3.414 4.308 0.008 8 0 "[ . 1]" 1
308 1 97 MET HB3 1 98 SER H 1.800 . 4.800 3.589 3.120 4.096 . 0 0 "[ . 1]" 1
309 1 97 MET H 1 97 MET HB3 1.800 . 3.300 3.080 2.660 3.319 0.019 7 0 "[ . 1]" 1
310 1 97 MET HB2 1 98 SER H 1.800 . 4.800 4.273 4.049 4.470 . 0 0 "[ . 1]" 1
311 1 97 MET H 1 97 MET HB2 1.800 . 3.300 2.645 2.382 3.216 . 0 0 "[ . 1]" 1
312 1 97 MET HG3 1 98 SER H 1.800 . 3.800 3.393 2.992 3.768 . 0 0 "[ . 1]" 1
313 1 97 MET HG2 1 98 SER H 1.800 . 3.800 3.074 2.090 3.809 0.009 4 0 "[ . 1]" 1
314 1 97 MET HG2 1 109 ILE MG 1.800 . 4.300 2.126 1.895 2.316 . 0 0 "[ . 1]" 1
315 1 98 SER HA 1 99 GLY H 1.800 . 3.300 2.257 2.179 2.376 . 0 0 "[ . 1]" 1
316 1 98 SER HB3 1 110 ILE HB 1.800 . 4.300 2.392 1.987 3.361 . 0 0 "[ . 1]" 1
317 1 98 SER HB3 1 110 ILE H 1.800 . 3.800 3.263 2.909 3.832 0.032 8 0 "[ . 1]" 1
318 1 98 SER HB2 1 99 GLY H 1.800 . 3.300 3.029 2.601 3.280 . 0 0 "[ . 1]" 1
319 1 98 SER HB2 1 110 ILE H 1.800 . 4.800 4.032 3.394 4.259 . 0 0 "[ . 1]" 1
320 1 98 SER HB2 1 101 VAL MG2 1.800 . 4.800 3.540 3.239 3.939 . 0 0 "[ . 1]" 1
321 1 98 SER H 1 110 ILE H 1.800 . 3.300 2.836 2.510 3.214 . 0 0 "[ . 1]" 1
322 1 98 SER H 1 110 ILE HB 1.800 . 3.800 3.470 3.061 3.823 0.023 8 0 "[ . 1]" 1
323 1 98 SER H 1 99 GLY H 1.800 . 5.500 4.578 4.545 4.604 . 0 0 "[ . 1]" 1
324 1 98 SER H 1 111 LEU HA 1.800 . 4.300 3.535 3.444 3.686 . 0 0 "[ . 1]" 1
325 1 99 GLY HA3 1 100 PRO HD2 1.800 . 4.800 2.717 2.626 2.887 . 0 0 "[ . 1]" 1
326 1 99 GLY HA3 1 100 PRO HD3 1.800 . 3.300 2.987 2.894 3.118 . 0 0 "[ . 1]" 1
327 1 99 GLY HA2 1 100 PRO HD3 1.800 . 3.300 2.215 2.089 2.279 . 0 0 "[ . 1]" 1
328 1 99 GLY HA2 1 100 PRO HD2 1.800 . 4.300 3.055 2.913 3.153 . 0 0 "[ . 1]" 1
329 1 99 GLY H 1 100 PRO HD3 1.800 . 5.500 4.858 4.824 4.888 . 0 0 "[ . 1]" 1
330 1 99 GLY H 1 101 VAL MG2 1.800 . 4.800 4.262 3.949 4.544 . 0 0 "[ . 1]" 1
331 1 99 GLY H 1 100 PRO HD2 1.800 . 5.500 4.962 4.890 5.093 . 0 0 "[ . 1]" 1
332 1 100 PRO HA 1 101 VAL H 1.800 . 2.700 2.156 2.147 2.170 . 0 0 "[ . 1]" 1
333 1 100 PRO HA 1 107 ILE MG 1.800 . 4.800 2.592 2.322 2.855 . 0 0 "[ . 1]" 1
334 1 100 PRO HB3 1 107 ILE MG 1.800 . 5.500 2.149 1.939 2.301 . 0 0 "[ . 1]" 1
335 1 100 PRO HB3 1 101 VAL H 1.800 . 4.800 3.770 3.600 3.879 . 0 0 "[ . 1]" 1
336 1 100 PRO HB2 1 107 ILE MG 1.800 . 3.300 3.245 3.065 3.316 0.016 7 0 "[ . 1]" 1
337 1 100 PRO HB2 1 101 VAL H 1.800 . 4.300 4.095 3.973 4.171 . 0 0 "[ . 1]" 1
338 1 101 VAL HA 1 102 PHE H 1.800 . 2.700 2.140 2.133 2.146 . 0 0 "[ . 1]" 1
339 1 101 VAL HA 1 108 HIS H 1.800 . 5.500 4.258 4.035 4.478 . 0 0 "[ . 1]" 1
340 1 101 VAL HB 1 108 HIS H 1.800 . 4.300 2.802 2.538 3.041 . 0 0 "[ . 1]" 1
341 1 101 VAL MG1 1 108 HIS QB 1.800 . 5.500 3.344 3.015 3.693 . 0 0 "[ . 1]" 1
342 1 101 VAL H 1 108 HIS QB 1.800 . 4.300 3.803 3.598 4.006 . 0 0 "[ . 1]" 1
343 1 101 VAL H 1 107 ILE HA 1.800 . 4.800 3.904 3.753 4.065 . 0 0 "[ . 1]" 1
344 1 101 VAL H 1 102 PHE H 1.800 . 5.500 4.275 4.167 4.345 . 0 0 "[ . 1]" 1
345 1 101 VAL H 1 107 ILE MG 1.800 . 4.300 2.633 2.433 2.780 . 0 0 "[ . 1]" 1
346 1 101 VAL H 1 108 HIS H 1.800 . 3.300 2.478 2.173 2.700 . 0 0 "[ . 1]" 1
347 1 101 VAL H 1 109 ILE HA 1.800 . 4.300 3.898 3.660 4.072 . 0 0 "[ . 1]" 1
348 1 102 PHE H 1 103 THR H 1.800 . 5.500 4.407 4.318 4.467 . 0 0 "[ . 1]" 1
349 1 102 PHE HA 1 103 THR H 1.800 . 3.800 2.133 2.125 2.144 . 0 0 "[ . 1]" 1
350 1 102 PHE HA 1 107 ILE HA 1.800 . 2.700 2.508 2.329 2.706 0.006 10 0 "[ . 1]" 1
351 1 102 PHE HA 1 108 HIS H 1.800 . 4.300 3.871 3.721 4.067 . 0 0 "[ . 1]" 1
352 1 102 PHE HD1 1 107 ILE MG 1.800 . 5.500 4.329 3.943 5.294 . 0 0 "[ . 1]" 1
353 1 102 PHE HD2 1 107 ILE MD 1.800 . 4.800 3.795 3.338 4.082 . 0 0 "[ . 1]" 1
354 1 102 PHE HD2 1 107 ILE HG13 1.800 . 4.300 3.946 3.314 4.319 0.019 7 0 "[ . 1]" 1
355 1 102 PHE HD2 1 107 ILE MG 1.800 . 5.500 4.714 4.382 5.518 0.018 7 0 "[ . 1]" 1
356 1 102 PHE HE1 1 107 ILE MG 1.800 . 5.500 4.111 3.704 5.242 . 0 0 "[ . 1]" 1
357 1 102 PHE HE2 1 107 ILE MD 1.800 . 3.300 2.659 2.234 3.098 . 0 0 "[ . 1]" 1
358 1 102 PHE HE2 1 107 ILE HG13 1.800 . 4.300 3.954 3.617 4.311 0.011 10 0 "[ . 1]" 1
359 1 102 PHE HZ 1 107 ILE MD 1.800 . 4.300 3.111 2.468 3.963 . 0 0 "[ . 1]" 1
360 1 103 THR H 1 107 ILE HA 1.800 . 4.800 3.445 3.276 3.595 . 0 0 "[ . 1]" 1
361 1 103 THR HA 1 104 ASP H 1.800 . 3.300 2.484 2.390 2.555 . 0 0 "[ . 1]" 1
362 1 103 THR HB 1 104 ASP H 1.800 . 2.700 2.364 2.107 2.505 . 0 0 "[ . 1]" 1
363 1 104 ASP HB3 1 105 SER H 1.800 . 3.800 3.509 2.849 3.846 0.046 6 0 "[ . 1]" 1
364 1 104 ASP HA 1 105 SER H 1.800 . 5.500 3.539 3.494 3.568 . 0 0 "[ . 1]" 1
365 1 104 ASP HA 1 106 GLY H 1.800 . 5.500 4.782 4.488 5.168 . 0 0 "[ . 1]" 1
366 1 104 ASP HB2 1 105 SER H 1.800 . 3.300 2.965 2.624 3.316 0.016 3 0 "[ . 1]" 1
367 1 104 ASP H 1 105 SER H 1.800 . 3.800 3.030 2.895 3.260 . 0 0 "[ . 1]" 1
368 1 105 SER H 1 106 GLY H 1.800 . 3.800 2.645 2.394 2.869 . 0 0 "[ . 1]" 1
369 1 105 SER HA 1 106 GLY H 1.800 . 4.800 3.560 3.540 3.576 . 0 0 "[ . 1]" 1
370 1 105 SER HB2 1 106 GLY H 1.800 . 3.300 2.886 2.282 3.313 0.013 3 0 "[ . 1]" 1
371 1 105 SER HB3 1 106 GLY H 1.800 . 4.300 3.599 2.646 4.122 . 0 0 "[ . 1]" 1
372 1 106 GLY H 1 107 ILE H 1.800 . 4.800 4.191 3.953 4.338 . 0 0 "[ . 1]" 1
373 1 106 GLY HA3 1 107 ILE H 1.800 . 3.300 2.187 2.132 2.267 . 0 0 "[ . 1]" 1
374 1 106 GLY HA2 1 107 ILE H 1.800 . 5.500 3.105 2.927 3.270 . 0 0 "[ . 1]" 1
375 1 107 ILE HA 1 108 HIS H 1.800 . 2.700 2.185 2.159 2.211 . 0 0 "[ . 1]" 1
376 1 107 ILE HA 1 107 ILE HG12 1.800 . 3.300 2.640 2.289 3.064 . 0 0 "[ . 1]" 1
377 1 107 ILE H 1 107 ILE HB 1.800 . 3.300 2.628 2.457 2.784 . 0 0 "[ . 1]" 1
378 1 107 ILE MG 1 108 HIS H 1.800 . 3.800 2.451 2.194 2.854 . 0 0 "[ . 1]" 1
379 1 107 ILE MG 1 108 HIS HA 1.800 . 5.500 3.662 3.283 3.837 . 0 0 "[ . 1]" 1
380 1 107 ILE H 1 108 HIS H 1.800 . 4.800 4.489 4.372 4.553 . 0 0 "[ . 1]" 1
381 1 108 HIS HA 1 109 ILE H 1.800 . 2.700 2.178 2.148 2.205 . 0 0 "[ . 1]" 1
382 1 108 HIS QB 1 109 ILE H 1.800 . 2.700 2.739 2.702 2.775 0.075 8 0 "[ . 1]" 1
383 1 108 HIS HA 1 108 HIS QB . 2.500 2.700 2.381 2.337 2.398 0.163 1 0 "[ . 1]" 1
384 1 108 HIS H 1 108 HIS QB 1.800 . 3.300 2.593 2.521 2.643 . 0 0 "[ . 1]" 1
385 1 108 HIS H 1 109 ILE H 1.800 . 4.800 4.406 4.360 4.440 . 0 0 "[ . 1]" 1
386 1 109 ILE HA 1 110 ILE H 1.800 . 2.700 2.229 2.166 2.357 . 0 0 "[ . 1]" 1
387 1 109 ILE H 1 110 ILE H 1.800 . 4.800 4.360 4.205 4.463 . 0 0 "[ . 1]" 1
388 1 109 ILE HB 1 110 ILE H 1.800 . 4.800 4.283 3.981 4.501 . 0 0 "[ . 1]" 1
389 1 109 ILE H 1 109 ILE HB 1.800 . 3.300 2.521 2.476 2.571 . 0 0 "[ . 1]" 1
390 1 109 ILE MG 1 110 ILE H 1.800 . 4.800 2.475 2.019 3.011 . 0 0 "[ . 1]" 1
391 1 110 ILE HA 1 111 LEU H 1.800 . 2.700 2.262 2.159 2.343 . 0 0 "[ . 1]" 1
392 1 110 ILE H 1 111 LEU H 1.800 . 4.800 4.481 4.418 4.557 . 0 0 "[ . 1]" 1
393 1 111 LEU HA 1 112 ARG H 1.800 . 3.300 2.188 2.147 2.358 . 0 0 "[ . 1]" 1
394 1 111 LEU H 1 112 ARG H 1.800 . 4.800 4.174 3.876 4.426 . 0 0 "[ . 1]" 1
395 1 111 LEU MD2 1 112 ARG H 1.800 . 4.800 4.114 3.518 4.802 0.002 3 0 "[ . 1]" 1
396 1 112 ARG HA 1 113 THR H 1.800 . 2.700 2.146 2.138 2.150 . 0 0 "[ . 1]" 1
397 1 112 ARG HA 1 112 ARG QG 2.000 . 3.500 2.267 2.091 2.627 . 0 0 "[ . 1]" 1
398 1 112 ARG HA 1 112 ARG QB 2.000 . 3.500 2.450 2.316 2.541 . 0 0 "[ . 1]" 1
399 1 112 ARG QG 1 113 THR H 2.500 2.500 4.000 2.865 2.578 3.309 . 0 0 "[ . 1]" 1
400 1 112 ARG QG 1 114 GLU H 2.500 2.500 4.000 3.418 2.480 4.015 0.020 6 0 "[ . 1]" 1
401 1 112 ARG H 1 113 THR H 1.800 . 4.800 4.481 4.415 4.528 . 0 0 "[ . 1]" 1
402 1 113 THR HA 1 114 GLU H 1.800 . 4.300 3.542 3.459 3.571 . 0 0 "[ . 1]" 1
403 1 113 THR H 1 114 GLU H 1.800 . 2.700 2.331 2.123 2.568 . 0 0 "[ . 1]" 1
404 1 3 PRO HA 1 4 ALA H 1.800 . 2.700 2.310 2.154 2.690 . 0 0 "[ . 1]" 1
405 1 3 PRO HB3 1 4 ALA H 1.800 . 4.300 3.677 3.004 4.128 . 0 0 "[ . 1]" 1
406 1 3 PRO HB2 1 4 ALA H 1.800 . 4.800 3.011 2.032 3.807 . 0 0 "[ . 1]" 1
407 1 3 PRO HB2 1 5 ARG H 1.800 . 4.800 2.871 2.155 3.774 . 0 0 "[ . 1]" 1
408 1 3 PRO HB2 1 6 VAL MG1 1.800 . 5.500 2.980 2.158 4.604 . 0 0 "[ . 1]" 1
409 1 3 PRO HB3 1 6 VAL MG1 1.800 . 5.500 3.829 2.910 5.513 0.013 10 0 "[ . 1]" 1
410 1 3 PRO HD3 1 6 VAL MG1 1.800 . 5.500 4.661 3.676 5.170 . 0 0 "[ . 1]" 1
411 1 4 ALA HA 1 5 ARG H 1.800 . 3.800 3.423 3.162 3.573 . 0 0 "[ . 1]" 1
412 1 4 ALA HA 1 90 PHE HE2 1.800 . 5.500 3.521 2.538 4.471 . 0 0 "[ . 1]" 1
413 1 4 ALA H 1 5 ARG H 1.800 . 4.800 2.528 2.367 2.697 . 0 0 "[ . 1]" 1
414 1 4 ALA MB 1 5 ARG H 1.800 . 4.800 2.936 2.413 3.472 . 0 0 "[ . 1]" 1
415 1 5 ARG HA 1 76 PHE H 1.800 . 4.800 4.650 4.516 4.809 0.009 4 0 "[ . 1]" 1
416 1 5 ARG HA 1 77 SER HA 1.800 . 2.700 2.194 2.007 2.400 . 0 0 "[ . 1]" 1
417 1 5 ARG HA 1 77 SER H 1.800 . 5.500 4.693 4.542 4.842 . 0 0 "[ . 1]" 1
418 1 5 ARG HA 1 78 ARG H 1.800 . 3.300 3.328 3.308 3.347 0.047 1 0 "[ . 1]" 1
419 1 5 ARG HA 1 90 PHE HZ 1.800 . 3.300 2.842 2.337 3.237 . 0 0 "[ . 1]" 1
420 1 5 ARG HA 1 6 VAL H 1.800 . 2.700 2.251 2.187 2.334 . 0 0 "[ . 1]" 1
421 1 5 ARG QB 1 6 VAL H 1.800 . 4.800 3.396 3.252 3.650 . 0 0 "[ . 1]" 1
422 1 5 ARG QB 1 77 SER HA 1.800 . 5.500 2.516 2.199 3.256 . 0 0 "[ . 1]" 1
423 1 5 ARG QG 1 6 VAL H 1.800 . 3.300 2.464 2.118 3.142 . 0 0 "[ . 1]" 1
424 1 5 ARG QG 1 75 ALA MB 1.800 . 3.300 2.434 2.152 2.670 . 0 0 "[ . 1]" 1
425 1 5 ARG QG 1 76 PHE H 1.800 . 3.800 3.180 2.876 3.753 . 0 0 "[ . 1]" 1
426 1 5 ARG QG 1 77 SER HA 1.800 . 5.500 3.909 3.719 4.161 . 0 0 "[ . 1]" 1
427 1 6 VAL HA 1 7 ARG H 1.800 . 2.700 2.435 2.322 2.480 . 0 0 "[ . 1]" 1
428 1 6 VAL HB 1 7 ARG HA 1.800 . 4.800 4.532 4.418 4.620 . 0 0 "[ . 1]" 1
429 1 6 VAL HA 1 114 GLU H 1.800 . 5.500 5.288 5.103 5.419 . 0 0 "[ . 1]" 1
430 1 6 VAL HB 1 7 ARG H 1.800 . 2.700 2.329 2.222 2.591 . 0 0 "[ . 1]" 1
431 1 6 VAL H 1 76 PHE H 1.800 . 3.300 3.003 2.814 3.199 . 0 0 "[ . 1]" 1
432 1 6 VAL H 1 76 PHE HA 1.800 . 5.500 4.793 4.553 5.009 . 0 0 "[ . 1]" 1
433 1 6 VAL H 1 77 SER HA 1.800 . 4.300 3.667 3.455 3.861 . 0 0 "[ . 1]" 1
434 1 6 VAL H 1 90 PHE HZ 1.800 . 3.800 3.609 2.971 3.813 0.013 4 0 "[ . 1]" 1
435 1 6 VAL MG2 1 76 PHE H 1.800 . 5.500 3.780 3.574 3.996 . 0 0 "[ . 1]" 1
436 1 6 VAL MG2 1 76 PHE QD 1.800 . 5.500 3.755 3.357 4.105 . 0 0 "[ . 1]" 1
437 1 6 VAL MG2 1 76 PHE QE 1.800 . 4.300 3.047 2.571 3.512 . 0 0 "[ . 1]" 1
438 1 6 VAL MG2 1 76 PHE HZ 1.800 . 4.300 3.323 3.005 3.624 . 0 0 "[ . 1]" 1
439 1 6 VAL MG2 1 90 PHE HA 1.800 . 5.500 3.359 3.056 3.682 . 0 0 "[ . 1]" 1
440 1 6 VAL MG1 1 90 PHE HD2 1.800 . 5.500 4.410 3.827 4.961 . 0 0 "[ . 1]" 1
441 1 6 VAL MG1 1 90 PHE H 3.000 3.000 6.700 5.811 5.180 6.116 . 0 0 "[ . 1]" 1
442 1 6 VAL MG1 1 112 ARG QD 1.800 . 5.500 3.980 3.227 4.576 . 0 0 "[ . 1]" 1
443 1 6 VAL MG2 1 90 PHE H 3.000 3.000 6.700 4.434 4.105 4.737 . 0 0 "[ . 1]" 1
444 1 6 VAL MG1 1 90 PHE HA 1.800 . 4.800 3.861 3.054 4.199 . 0 0 "[ . 1]" 1
445 1 6 VAL MG1 1 90 PHE HE2 1.800 . 5.500 3.884 2.988 4.404 . 0 0 "[ . 1]" 1
446 1 6 VAL MG2 1 90 PHE HE1 1.800 . 5.500 2.542 2.275 2.882 . 0 0 "[ . 1]" 1
447 1 6 VAL MG2 1 90 PHE HD1 1.800 . 5.500 3.200 2.822 3.524 . 0 0 "[ . 1]" 1
448 1 6 VAL MG2 1 90 PHE HZ 1.800 . 5.500 2.998 2.515 3.358 . 0 0 "[ . 1]" 1
449 1 6 VAL MG2 1 89 SER HA 1.800 . 5.500 4.998 4.579 5.293 . 0 0 "[ . 1]" 1
450 1 6 VAL MG2 1 89 SER HB2 1.800 . 4.800 4.536 3.154 4.810 0.010 5 0 "[ . 1]" 1
451 1 7 ARG HA 1 75 ALA HA 1.800 . 2.700 2.062 1.925 2.297 . 0 0 "[ . 1]" 1
452 1 7 ARG HA 1 8 CYS H 1.800 . 2.700 2.156 2.136 2.189 . 0 0 "[ . 1]" 1
453 1 7 ARG QB 1 114 GLU H 1.800 . 3.300 2.256 2.011 2.723 . 0 0 "[ . 1]" 1
454 1 7 ARG QB 1 8 CYS H 1.800 . 4.800 3.770 3.633 3.858 . 0 0 "[ . 1]" 1
455 1 7 ARG QG 1 8 CYS H 1.800 . 3.300 2.845 2.385 3.108 . 0 0 "[ . 1]" 1
456 1 7 ARG H 1 113 THR H 1.800 . 4.300 4.333 4.307 4.360 0.060 3 0 "[ . 1]" 1
457 1 7 ARG H 1 114 GLU H 1.800 . 4.300 3.033 2.845 3.155 . 0 0 "[ . 1]" 1
458 1 7 ARG H 1 8 CYS H 1.800 . 4.800 4.362 4.262 4.499 . 0 0 "[ . 1]" 1
459 1 7 ARG H 1 75 ALA HA 1.800 . 4.800 3.849 3.739 4.143 . 0 0 "[ . 1]" 1
460 1 8 CYS HA 1 111 LEU H 1.800 . 5.500 4.272 4.075 4.531 . 0 0 "[ . 1]" 1
461 1 8 CYS HA 1 110 ILE MG 1.800 . 5.500 4.003 3.815 4.313 . 0 0 "[ . 1]" 1
462 1 8 CYS HA 1 112 ARG HA 1.800 . 2.700 2.705 2.589 2.733 0.033 8 0 "[ . 1]" 1
463 1 8 CYS HA 1 113 THR H 1.800 . 3.300 2.497 2.379 2.654 . 0 0 "[ . 1]" 1
464 1 8 CYS HA 1 113 THR MG 1.800 . 5.500 4.132 2.331 5.131 . 0 0 "[ . 1]" 1
465 1 8 CYS HA 1 9 SER H 1.800 . 2.700 2.266 2.250 2.304 . 0 0 "[ . 1]" 1
466 1 8 CYS H 1 8 CYS QB 1.800 . 3.300 2.721 2.664 2.822 . 0 0 "[ . 1]" 1
467 1 8 CYS QB 1 9 SER H 1.800 . 2.700 2.637 2.559 2.664 . 0 0 "[ . 1]" 1
468 1 8 CYS QB 1 110 ILE MG 1.800 . 3.800 2.108 1.909 2.355 . 0 0 "[ . 1]" 1
469 1 8 CYS QB 1 112 ARG HA 1.800 . 3.800 3.320 2.971 3.625 . 0 0 "[ . 1]" 1
470 1 8 CYS QB 1 76 PHE QE 1.800 . 2.700 2.105 1.899 2.446 . 0 0 "[ . 1]" 1
471 1 8 CYS QB 1 76 PHE HZ 1.800 . 4.800 1.952 1.909 2.022 . 0 0 "[ . 1]" 1
472 1 8 CYS QB 1 85 PHE HZ 1.800 . 4.300 3.821 3.686 3.863 . 0 0 "[ . 1]" 1
473 1 8 CYS H 1 9 SER H 1.800 . 4.800 4.389 4.350 4.411 . 0 0 "[ . 1]" 1
474 1 9 SER HA 1 72 ASP HA 1.800 . 2.700 2.243 1.889 2.613 . 0 0 "[ . 1]" 1
475 1 9 SER HA 1 73 LEU H 1.800 . 3.300 2.362 1.996 2.759 . 0 0 "[ . 1]" 1
476 1 9 SER HA 1 73 LEU HG 1.800 . 3.800 3.094 2.200 3.786 . 0 0 "[ . 1]" 1
477 1 9 SER HA 1 73 LEU MD1 1.800 . 5.500 3.501 2.435 4.300 . 0 0 "[ . 1]" 1
478 1 9 SER HA 1 73 LEU MD2 1.800 . 5.500 4.368 3.617 4.965 . 0 0 "[ . 1]" 1
479 1 9 SER HA 1 73 LEU QB 1.800 . 5.500 4.047 3.035 4.801 . 0 0 "[ . 1]" 1
480 1 9 SER HA 1 111 LEU H 1.800 . 5.500 4.635 4.493 4.915 . 0 0 "[ . 1]" 1
481 1 9 SER HA 1 54 PHE HE1 1.800 . 5.500 4.562 4.276 4.873 . 0 0 "[ . 1]" 1
482 1 9 SER HA 1 10 HIS H 1.800 . 2.700 2.356 2.263 2.398 . 0 0 "[ . 1]" 1
483 1 9 SER HB2 1 10 HIS H 1.800 . 3.300 3.268 3.087 3.328 0.028 2 0 "[ . 1]" 1
484 1 9 SER HB2 1 54 PHE HE1 1.800 . 3.300 2.942 2.568 3.133 . 0 0 "[ . 1]" 1
485 1 9 SER HB3 1 111 LEU MD2 1.800 . 5.500 4.477 3.787 5.456 . 0 0 "[ . 1]" 1
486 1 9 SER HB3 1 111 LEU QB 1.800 . 4.800 4.667 4.457 4.844 0.044 1 0 "[ . 1]" 1
487 1 9 SER HB3 1 10 HIS H 1.800 . 4.800 3.058 2.853 3.287 . 0 0 "[ . 1]" 1
488 1 9 SER HB3 1 10 HIS HA 1.800 . 5.500 4.991 4.814 5.237 . 0 0 "[ . 1]" 1
489 1 9 SER HB3 1 54 PHE HE1 1.800 . 3.800 3.757 3.495 3.832 0.032 2 0 "[ . 1]" 1
490 1 9 SER HB2 1 10 HIS HA 1.800 . 4.800 4.062 4.004 4.108 . 0 0 "[ . 1]" 1
491 1 9 SER H 1 111 LEU H 1.800 . 3.300 2.666 2.434 2.872 . 0 0 "[ . 1]" 1
492 1 9 SER H 1 54 PHE HE1 1.800 . 5.500 5.440 5.245 5.541 0.041 8 0 "[ . 1]" 1
493 1 9 SER H 1 111 LEU QB 1.800 . 5.500 3.196 3.083 3.394 . 0 0 "[ . 1]" 1
494 1 9 SER H 1 112 ARG HA 1.800 . 4.300 4.030 3.898 4.157 . 0 0 "[ . 1]" 1
495 1 9 SER H 1 10 HIS H 1.800 . 4.800 4.493 4.463 4.503 . 0 0 "[ . 1]" 1
496 1 10 HIS HA 1 109 ILE H 1.800 . 4.800 4.132 4.067 4.187 . 0 0 "[ . 1]" 1
497 1 10 HIS HA 1 85 PHE HZ 1.800 . 5.500 4.509 4.279 4.790 . 0 0 "[ . 1]" 1
498 1 10 HIS HA 1 108 HIS QB 1.800 . 5.500 5.002 4.873 5.189 . 0 0 "[ . 1]" 1
499 1 10 HIS HA 1 73 LEU MD1 1.800 . 5.500 4.858 4.427 5.515 0.015 3 0 "[ . 1]" 1
500 1 10 HIS HA 1 110 ILE HA 1.800 . 2.700 2.410 2.112 2.688 . 0 0 "[ . 1]" 1
501 1 10 HIS HA 1 110 ILE H 1.800 . 5.500 4.636 4.487 4.784 . 0 0 "[ . 1]" 1
502 1 10 HIS HA 1 111 LEU H 1.800 . 4.300 3.770 3.493 4.072 . 0 0 "[ . 1]" 1
503 1 10 HIS HA 1 11 LEU H 1.800 . 2.700 2.320 2.283 2.400 . 0 0 "[ . 1]" 1
504 1 10 HIS HA 1 11 LEU HA 1.800 . 5.500 4.423 4.397 4.472 . 0 0 "[ . 1]" 1
505 1 10 HIS HA 1 54 PHE HZ 1.800 . 2.300 2.173 1.889 2.311 0.011 3 0 "[ . 1]" 1
506 1 10 HIS QB 1 11 LEU H 1.800 . 2.700 2.647 2.479 2.698 . 0 0 "[ . 1]" 1
507 1 10 HIS QB 1 73 LEU MD1 1.800 . 4.800 2.835 2.395 3.590 . 0 0 "[ . 1]" 1
508 1 10 HIS QB 1 85 PHE HZ 1.800 . 3.800 1.964 1.875 2.175 . 0 0 "[ . 1]" 1
509 1 10 HIS QB 1 110 ILE HA 1.800 . 3.300 2.732 2.490 2.939 . 0 0 "[ . 1]" 1
510 1 10 HIS QB 1 108 HIS HA 1.800 . 4.800 4.697 4.630 4.725 . 0 0 "[ . 1]" 1
511 1 10 HIS QB 1 110 ILE HG12 1.800 . 3.300 2.886 2.747 2.980 . 0 0 "[ . 1]" 1
512 1 10 HIS HE1 1 12 LEU QB 1.800 . 4.300 2.814 1.993 3.884 . 0 0 "[ . 1]" 1
513 1 10 HIS HE1 1 12 LEU MD2 1.800 . 5.500 3.608 2.915 4.599 . 0 0 "[ . 1]" 1
514 1 10 HIS HE1 1 12 LEU MD1 1.800 . 5.500 4.614 4.144 5.327 . 0 0 "[ . 1]" 1
515 1 10 HIS HE1 1 64 CYS HB3 1.800 . 4.300 3.551 2.736 3.970 . 0 0 "[ . 1]" 1
516 1 10 HIS HE1 1 64 CYS HB2 1.800 . 3.800 3.577 2.938 3.814 0.014 5 0 "[ . 1]" 1
517 1 10 HIS HE1 1 85 PHE QE 1.800 . 4.800 4.388 3.792 4.766 . 0 0 "[ . 1]" 1
518 1 10 HIS HE1 1 73 LEU MD1 1.800 . 5.500 4.557 3.422 5.514 0.014 5 0 "[ . 1]" 1
519 1 10 HIS HE1 1 73 LEU MD2 1.800 . 5.500 4.280 3.929 5.034 . 0 0 "[ . 1]" 1
520 1 10 HIS HD2 1 73 LEU MD2 1.800 . 4.800 2.580 1.928 3.887 . 0 0 "[ . 1]" 1
521 1 10 HIS HD2 1 73 LEU MD1 1.800 . 4.800 2.557 1.800 3.771 . 0 0 "[ . 1]" 1
522 1 10 HIS H 1 71 GLY H 1.800 . 5.500 5.302 4.887 5.531 0.031 9 0 "[ . 1]" 1
523 1 10 HIS H 1 72 ASP HA 1.800 . 4.300 3.765 3.345 3.989 . 0 0 "[ . 1]" 1
524 1 10 HIS H 1 73 LEU H 1.800 . 5.500 4.012 3.660 4.494 . 0 0 "[ . 1]" 1
525 1 10 HIS H 1 73 LEU HG 1.800 . 3.800 3.421 2.961 3.804 0.004 5 0 "[ . 1]" 1
526 1 10 HIS H 1 73 LEU MD1 1.800 . 5.500 3.711 2.981 4.250 . 0 0 "[ . 1]" 1
527 1 10 HIS H 1 73 LEU MD2 1.800 . 5.500 4.076 3.187 4.777 . 0 0 "[ . 1]" 1
528 1 10 HIS H 1 54 PHE HE1 1.800 . 4.300 3.014 2.761 3.437 . 0 0 "[ . 1]" 1
529 1 11 LEU HA 1 12 LEU H 1.800 . 2.700 2.183 2.158 2.263 . 0 0 "[ . 1]" 1
530 1 11 LEU HA 1 58 ALA MB 1.800 . 5.500 3.068 2.940 3.395 . 0 0 "[ . 1]" 1
531 1 11 LEU HA 1 58 ALA HA 1.800 . 3.800 3.851 3.793 3.954 0.154 10 0 "[ . 1]" 1
532 1 11 LEU HA 1 62 SER HA 1.800 . 3.800 3.507 3.010 3.798 . 0 0 "[ . 1]" 1
533 1 11 LEU H 1 108 HIS HA 1.800 . 4.800 4.026 3.885 4.190 . 0 0 "[ . 1]" 1
534 1 11 LEU H 1 109 ILE H 1.800 . 3.300 2.385 2.183 2.580 . 0 0 "[ . 1]" 1
535 1 11 LEU H 1 54 PHE HZ 1.800 . 3.300 2.689 2.148 2.989 . 0 0 "[ . 1]" 1
536 1 11 LEU H 1 110 ILE HA 1.800 . 4.300 4.067 3.789 4.267 . 0 0 "[ . 1]" 1
537 1 11 LEU H 1 12 LEU H 1.800 . 4.800 4.213 4.029 4.423 . 0 0 "[ . 1]" 1
538 1 11 LEU MD1 1 58 ALA HA 1.800 . 4.300 2.055 1.850 2.352 . 0 0 "[ . 1]" 1
539 1 11 LEU H 1 12 LEU HA 1.800 . 5.500 4.704 4.594 4.777 . 0 0 "[ . 1]" 1
540 1 11 LEU MD1 1 61 PHE HB2 1.800 . 4.800 2.476 1.896 4.532 . 0 0 "[ . 1]" 1
541 1 11 LEU MD1 1 61 PHE HD2 1.800 . 5.500 3.118 2.559 4.963 . 0 0 "[ . 1]" 1
542 1 11 LEU MD1 1 62 SER H 1.800 . 5.500 4.657 4.165 5.561 0.061 10 0 "[ . 1]" 1
543 1 11 LEU MD1 1 43 TYR HB3 1.800 . 4.800 2.974 2.299 3.461 . 0 0 "[ . 1]" 1
544 1 11 LEU MD2 1 13 VAL MG2 1.800 . 4.800 2.075 1.766 2.818 0.034 8 0 "[ . 1]" 1
545 1 11 LEU MD2 1 61 PHE HB3 1.800 . 5.500 3.359 2.768 5.026 . 0 0 "[ . 1]" 1
546 1 11 LEU MD2 1 43 TYR HD2 1.800 . 3.800 2.928 2.356 3.537 . 0 0 "[ . 1]" 1
547 1 11 LEU MD2 1 43 TYR HE2 1.800 . 4.800 2.769 2.214 3.522 . 0 0 "[ . 1]" 1
548 1 11 LEU MD2 1 12 LEU H 1.800 . 3.800 2.911 2.249 3.831 0.031 2 0 "[ . 1]" 1
549 1 12 LEU HA 1 108 HIS HA 1.800 . 2.700 2.710 2.551 2.755 0.055 10 0 "[ . 1]" 1
550 1 12 LEU HA 1 109 ILE H 1.800 . 4.300 4.128 3.981 4.195 . 0 0 "[ . 1]" 1
551 1 12 LEU HA 1 13 VAL H 1.800 . 2.700 2.170 2.132 2.216 . 0 0 "[ . 1]" 1
552 1 12 LEU QB 1 63 ASP H 1.800 . 4.300 3.108 2.737 3.779 . 0 0 "[ . 1]" 1
553 1 12 LEU QB 1 64 CYS H 1.800 . 4.800 2.774 1.995 3.731 . 0 0 "[ . 1]" 1
554 1 12 LEU QB 1 108 HIS HA 1.800 . 5.500 4.363 4.147 4.488 . 0 0 "[ . 1]" 1
555 1 12 LEU MD1 1 13 VAL H 1.800 . 4.300 1.945 1.835 2.215 . 0 0 "[ . 1]" 1
556 1 12 LEU MD1 1 107 ILE H 1.800 . 5.500 3.278 2.944 3.619 . 0 0 "[ . 1]" 1
557 1 12 LEU MD1 1 106 GLY HA2 1.800 . 4.800 4.276 3.901 4.503 . 0 0 "[ . 1]" 1
558 1 12 LEU MD1 1 14 LYS HA 1.800 . 5.500 3.043 2.855 3.304 . 0 0 "[ . 1]" 1
559 1 12 LEU MD1 1 108 HIS HA 1.800 . 5.500 3.633 3.323 3.804 . 0 0 "[ . 1]" 1
560 1 12 LEU MD2 1 64 CYS HB2 1.800 . 4.300 2.178 1.862 3.512 . 0 0 "[ . 1]" 1
561 1 12 LEU H 1 62 SER HA 1.800 . 3.300 2.859 2.109 3.168 . 0 0 "[ . 1]" 1
562 1 12 LEU H 1 63 ASP H 1.800 . 3.800 3.343 2.548 3.813 0.013 1 0 "[ . 1]" 1
563 1 12 LEU H 1 64 CYS HB3 1.800 . 4.300 4.108 3.393 4.336 0.036 7 0 "[ . 1]" 1
564 1 12 LEU H 1 64 CYS HB2 1.800 . 4.300 4.090 3.753 4.461 0.161 10 0 "[ . 1]" 1
565 1 13 VAL HA 1 14 LYS H 1.800 . 3.800 2.254 2.195 2.291 . 0 0 "[ . 1]" 1
566 1 13 VAL HA 1 43 TYR HE2 1.800 . 5.500 5.517 5.433 5.550 0.050 3 0 "[ . 1]" 1
567 1 13 VAL HA 1 63 ASP H 1.800 . 3.800 3.843 3.801 3.892 0.092 4 0 "[ . 1]" 1
568 1 13 VAL HB 1 40 ILE MD 1.800 . 4.300 2.031 1.824 2.916 . 0 0 "[ . 1]" 1
569 1 13 VAL HB 1 40 ILE H 1.800 . 4.800 4.639 4.386 4.844 0.044 10 0 "[ . 1]" 1
570 1 13 VAL HB 1 40 ILE HA 1.800 . 5.500 5.138 4.885 5.507 0.007 1 0 "[ . 1]" 1
571 1 13 VAL HB 1 43 TYR HE2 1.800 . 5.500 4.735 4.263 5.133 . 0 0 "[ . 1]" 1
572 1 13 VAL MG1 1 14 LYS H 1.800 . 5.500 3.436 3.173 3.944 . 0 0 "[ . 1]" 1
573 1 13 VAL MG2 1 14 LYS H 1.800 . 5.500 4.180 3.746 4.299 . 0 0 "[ . 1]" 1
574 1 13 VAL MG1 1 36 ALA MB 1.800 . 4.300 2.349 1.843 3.125 . 0 0 "[ . 1]" 1
575 1 13 VAL MG1 1 36 ALA H 1.800 . 5.500 4.633 4.264 5.524 0.024 4 0 "[ . 1]" 1
576 1 13 VAL MG1 1 39 LEU MD1 1.800 . 4.800 2.850 1.730 4.548 0.070 7 0 "[ . 1]" 1
577 1 13 VAL MG1 1 31 ARG QG 1.800 . 4.300 3.411 2.706 3.815 . 0 0 "[ . 1]" 1
578 1 13 VAL MG2 1 43 TYR HE2 1.800 . 3.800 2.330 1.946 3.055 . 0 0 "[ . 1]" 1
579 1 13 VAL MG1 1 43 TYR HE2 1.800 . 5.500 3.912 3.407 5.073 . 0 0 "[ . 1]" 1
580 1 13 VAL H 1 107 ILE H 1.800 . 3.300 3.302 3.191 3.335 0.035 5 0 "[ . 1]" 1
581 1 13 VAL H 1 108 HIS HA 1.800 . 4.300 3.594 3.353 3.830 . 0 0 "[ . 1]" 1
582 1 13 VAL H 1 14 LYS H 1.800 . 4.800 3.656 3.540 3.812 . 0 0 "[ . 1]" 1
583 1 13 VAL H 1 40 ILE MD 1.800 . 4.300 3.319 2.990 3.867 . 0 0 "[ . 1]" 1
584 1 14 LYS HA 1 106 GLY HA3 1.800 . 3.300 2.075 1.919 2.278 . 0 0 "[ . 1]" 1
585 1 14 LYS HA 1 106 GLY HA2 1.800 . 3.800 3.485 3.319 3.762 . 0 0 "[ . 1]" 1
586 1 14 LYS HA 1 107 ILE H 1.800 . 4.300 3.305 2.929 3.632 . 0 0 "[ . 1]" 1
587 1 14 LYS HA 1 15 HIS H 1.800 . 2.700 2.408 2.304 2.597 . 0 0 "[ . 1]" 1
588 1 14 LYS HA 1 15 HIS HB2 1.800 . 5.500 5.565 5.555 5.574 0.074 9 0 "[ . 1]" 1
589 1 14 LYS HA 1 15 HIS HB3 1.800 . 5.500 4.539 4.409 4.626 . 0 0 "[ . 1]" 1
590 1 14 LYS H 1 15 HIS H 1.800 . 5.500 4.612 4.539 4.636 . 0 0 "[ . 1]" 1
591 1 15 HIS HA 1 16 SER H 1.800 . 3.300 2.602 2.408 3.201 . 0 0 "[ . 1]" 1
592 1 15 HIS HA 1 29 ILE MG 1.800 . 3.800 2.703 1.979 3.098 . 0 0 "[ . 1]" 1
593 1 15 HIS HA 1 31 ARG QG 1.800 . 3.800 3.147 2.508 3.823 0.023 10 0 "[ . 1]" 1
594 1 15 HIS HB3 1 36 ALA MB 1.800 . 4.300 2.199 1.909 2.693 . 0 0 "[ . 1]" 1
595 1 15 HIS HB3 1 29 ILE MG 1.800 . 5.500 4.609 3.935 4.961 . 0 0 "[ . 1]" 1
596 1 15 HIS H 1 29 ILE MG 1.800 . 5.500 3.850 3.481 4.325 . 0 0 "[ . 1]" 1
597 1 15 HIS HB2 1 16 SER H 1.800 . 2.700 2.127 1.755 2.483 0.045 10 0 "[ . 1]" 1
598 1 15 HIS HD2 1 36 ALA MB 1.800 . 4.300 3.258 2.567 3.892 . 0 0 "[ . 1]" 1
599 1 15 HIS HD2 1 107 ILE HG13 1.800 . 2.700 2.366 1.995 2.716 0.016 7 0 "[ . 1]" 1
600 1 15 HIS HD2 1 107 ILE MD 1.800 . 4.800 3.333 2.021 4.013 . 0 0 "[ . 1]" 1
601 1 15 HIS HD2 1 107 ILE HB 1.800 . 5.500 4.284 3.800 4.646 . 0 0 "[ . 1]" 1
602 1 15 HIS HE1 1 17 GLN QG 1.800 . 4.800 4.601 4.272 4.752 . 0 0 "[ . 1]" 1
603 1 15 HIS HE1 1 17 GLN H 1.800 . 4.300 3.938 3.205 4.155 . 0 0 "[ . 1]" 1
604 1 14 LYS QB 1 15 HIS H 1.800 . 3.800 2.400 1.968 2.598 . 0 0 "[ . 1]" 1
605 1 14 LYS H 1 63 ASP HB2 1.800 . 3.300 2.838 2.363 3.188 . 0 0 "[ . 1]" 1
606 1 16 SER H 1 17 GLN H 1.800 . 3.300 2.689 2.438 2.782 . 0 0 "[ . 1]" 1
607 1 16 SER HA 1 17 GLN H 1.800 . 4.800 3.440 3.241 3.560 . 0 0 "[ . 1]" 1
608 1 16 SER QB 1 30 THR HA 1.800 . 3.800 2.571 1.914 3.260 . 0 0 "[ . 1]" 1
609 1 16 SER H 1 17 GLN QG 1.800 . 5.500 4.660 4.161 5.497 . 0 0 "[ . 1]" 1
610 1 17 GLN H 1 18 SER H 1.800 . 3.300 2.469 1.998 2.940 . 0 0 "[ . 1]" 1
611 1 17 GLN HB3 1 18 SER H 1.800 . 4.800 4.271 4.180 4.340 . 0 0 "[ . 1]" 1
612 1 17 GLN HB2 1 18 SER H 1.800 . 5.500 3.696 3.403 4.172 . 0 0 "[ . 1]" 1
613 1 17 GLN QG 1 18 SER H 1.800 . 5.500 4.539 4.425 4.908 . 0 0 "[ . 1]" 1
614 1 18 SER HA 1 19 ARG H 1.800 . 2.700 2.275 2.209 2.343 . 0 0 "[ . 1]" 1
615 1 18 SER HA 1 19 ARG HA 1.800 . 4.800 4.313 4.302 4.334 . 0 0 "[ . 1]" 1
616 1 18 SER QB 1 19 ARG H 1.800 . 4.300 3.016 2.587 3.515 . 0 0 "[ . 1]" 1
617 1 18 SER QB 1 20 ARG HA 1.800 . 5.500 4.884 4.336 5.119 . 0 0 "[ . 1]" 1
618 1 18 SER QB 1 20 ARG H 1.800 . 4.300 2.811 2.281 3.631 . 0 0 "[ . 1]" 1
619 1 19 ARG QG 1 20 ARG H 1.800 . 3.800 2.355 1.860 3.235 . 0 0 "[ . 1]" 1
620 1 19 ARG HA 1 20 ARG H 1.800 . 4.800 3.459 3.427 3.517 . 0 0 "[ . 1]" 1
621 1 19 ARG QB 1 20 ARG H 1.800 . 5.500 3.586 3.439 3.655 . 0 0 "[ . 1]" 1
622 1 20 ARG HA 1 21 PRO HD3 1.800 . 2.700 2.711 2.690 2.721 0.021 5 0 "[ . 1]" 1
623 1 20 ARG HA 1 21 PRO HD2 1.800 . 3.300 2.043 1.985 2.136 . 0 0 "[ . 1]" 1
624 1 21 PRO HA 1 22 SER H 1.800 . 2.700 2.437 2.280 2.586 . 0 0 "[ . 1]" 1
625 1 21 PRO HB3 1 29 ILE H 1.800 . 3.800 3.819 3.757 3.854 0.054 4 0 "[ . 1]" 1
626 1 21 PRO HA 1 29 ILE HG13 1.800 . 3.800 3.572 2.813 3.809 0.009 2 0 "[ . 1]" 1
627 1 18 SER H 1 21 PRO HD3 1.800 . 4.800 4.218 3.943 4.464 . 0 0 "[ . 1]" 1
628 1 18 SER H 1 21 PRO HB3 1.800 . 4.300 3.789 3.758 3.824 . 0 0 "[ . 1]" 1
629 1 18 SER H 1 21 PRO HB2 1.800 . 5.500 5.525 5.503 5.544 0.044 6 0 "[ . 1]" 1
630 1 18 SER H 1 21 PRO QG 1.800 . 5.500 4.501 4.317 4.697 . 0 0 "[ . 1]" 1
631 1 21 PRO HD3 1 22 SER H 1.800 . 5.500 5.087 4.892 5.280 . 0 0 "[ . 1]" 1
632 1 21 PRO HD2 1 22 SER H 1.800 . 5.500 4.804 4.543 5.099 . 0 0 "[ . 1]" 1
633 1 22 SER HA 1 23 SER H 1.800 . 2.700 2.342 2.172 2.831 0.131 4 0 "[ . 1]" 1
634 1 22 SER HA 1 29 ILE HG13 1.800 . 2.700 2.692 2.550 2.735 0.035 4 0 "[ . 1]" 1
635 1 22 SER H 1 22 SER HB3 1.800 . 3.800 3.200 2.964 3.803 0.003 7 0 "[ . 1]" 1
636 1 22 SER H 1 22 SER HB2 1.800 . 3.800 3.687 3.436 4.021 0.221 4 0 "[ . 1]" 1
637 1 22 SER HB2 1 23 SER H 1.800 . 4.300 3.459 2.572 4.089 . 0 0 "[ . 1]" 1
638 1 22 SER HB3 1 23 SER H 1.800 . 4.300 3.835 3.534 4.191 . 0 0 "[ . 1]" 1
639 1 22 SER H 1 23 SER H 3.000 3.000 4.500 4.271 4.140 4.436 . 0 0 "[ . 1]" 1
640 1 23 SER HA 1 24 TRP H 1.800 . 3.300 2.578 2.522 2.603 . 0 0 "[ . 1]" 1
641 1 23 SER HA 1 24 TRP HD1 1.800 . 4.800 4.097 3.801 4.641 . 0 0 "[ . 1]" 1
642 1 23 SER HA 1 25 ARG H 1.800 . 4.800 4.137 4.067 4.192 . 0 0 "[ . 1]" 1
643 1 23 SER HA 1 26 GLN H 1.800 . 5.500 4.571 4.398 5.025 . 0 0 "[ . 1]" 1
644 1 23 SER HB2 1 63 ASP HB3 1.800 . 3.300 3.067 2.473 3.306 0.006 6 0 "[ . 1]" 1
645 1 23 SER HB3 1 24 TRP H 1.800 . 2.700 2.407 2.073 2.757 0.057 4 0 "[ . 1]" 1
646 1 23 SER HB3 1 25 ARG H 1.800 . 3.300 2.446 2.158 3.300 0.000 9 0 "[ . 1]" 1
647 1 23 SER QB 1 24 TRP HE1 1.800 . 5.500 4.339 3.837 4.742 . 0 0 "[ . 1]" 1
648 1 23 SER QB 1 26 GLN H 1.800 . 4.800 3.059 2.771 3.589 . 0 0 "[ . 1]" 1
649 1 24 TRP H 1 25 ARG H 1.800 . 2.700 2.668 2.515 2.726 0.026 1 0 "[ . 1]" 1
650 1 24 TRP HZ2 1 25 ARG QG 1.800 . 4.800 3.911 3.326 4.574 . 0 0 "[ . 1]" 1
651 1 24 TRP HD1 1 65 SER HB3 1.800 . 4.800 4.692 3.672 4.827 0.027 2 0 "[ . 1]" 1
652 1 24 TRP HD1 1 65 SER HB2 1.800 . 5.500 5.378 4.765 5.514 0.014 4 0 "[ . 1]" 1
653 1 24 TRP HD1 1 67 ALA MB 1.800 . 5.500 4.620 4.319 5.209 . 0 0 "[ . 1]" 1
654 1 24 TRP HH2 1 67 ALA MB 1.800 . 5.500 2.925 2.547 3.792 . 0 0 "[ . 1]" 1
655 1 24 TRP HE1 1 25 ARG H 1.800 . 5.500 4.778 4.260 5.141 . 0 0 "[ . 1]" 1
656 1 24 TRP HE1 1 25 ARG QG 1.800 . 4.800 4.206 3.553 4.803 0.003 7 0 "[ . 1]" 1
657 1 24 TRP HE1 1 65 SER HA 1.800 . 5.500 3.243 2.821 3.735 . 0 0 "[ . 1]" 1
658 1 24 TRP HE1 1 67 ALA MB 1.800 . 4.300 2.737 2.035 3.124 . 0 0 "[ . 1]" 1
659 1 24 TRP HE1 1 67 ALA HA 1.800 . 5.500 5.326 4.980 5.591 0.091 5 0 "[ . 1]" 1
660 1 25 ARG H 1 26 GLN H 1.800 . 2.700 2.326 2.074 2.751 0.051 4 0 "[ . 1]" 1
661 1 25 ARG H 1 63 ASP HA 1.800 . 4.800 4.424 3.994 4.929 0.129 4 0 "[ . 1]" 1
662 1 25 ARG HA 1 26 GLN H 1.800 . 4.300 3.423 2.883 3.544 . 0 0 "[ . 1]" 1
663 1 25 ARG QB 1 26 GLN H 1.800 . 3.800 3.046 2.677 3.814 0.014 2 0 "[ . 1]" 1
664 1 26 GLN QB 1 28 LYS H 1.800 . 4.800 3.058 2.089 5.069 0.269 4 0 "[ . 1]" 1
665 1 26 GLN HB3 1 27 GLU H 1.800 . 3.300 2.516 1.830 3.319 0.019 6 0 "[ . 1]" 1
666 1 26 GLN HB2 1 27 GLU H 1.800 . 3.800 3.486 2.148 3.849 0.049 6 0 "[ . 1]" 1
667 1 28 LYS HA 1 29 ILE H 1.800 . 2.700 2.284 2.108 2.516 . 0 0 "[ . 1]" 1
668 1 28 LYS QB 1 29 ILE H 1.800 . 4.800 3.793 3.147 3.999 . 0 0 "[ . 1]" 1
669 1 29 ILE HA 1 30 THR H 1.800 . 2.700 2.203 2.143 2.412 . 0 0 "[ . 1]" 1
670 1 29 ILE MG 1 31 ARG H 1.800 . 3.800 2.117 1.946 2.397 . 0 0 "[ . 1]" 1
671 1 29 ILE MG 1 30 THR H 1.800 . 4.800 2.672 1.818 3.284 . 0 0 "[ . 1]" 1
672 1 29 ILE MG 1 31 ARG QG 1.800 . 4.300 2.877 1.727 4.117 0.073 4 0 "[ . 1]" 1
673 1 30 THR H 1 31 ARG H 1.800 . 2.700 2.595 2.421 2.725 0.025 6 0 "[ . 1]" 1
674 1 31 ARG HA 1 32 THR H 1.800 . 2.700 2.192 2.140 2.349 . 0 0 "[ . 1]" 1
675 1 31 ARG QD 1 36 ALA MB 1.800 . 4.800 3.673 1.900 4.664 . 0 0 "[ . 1]" 1
676 1 32 THR H 1 35 GLU QB 1.800 . 4.800 2.448 2.025 2.682 . 0 0 "[ . 1]" 1
677 1 32 THR H 1 35 GLU QG 1.800 . 4.800 3.205 2.018 4.375 . 0 0 "[ . 1]" 1
678 1 32 THR HA 1 35 GLU H 1.800 . 5.500 4.696 4.430 4.989 . 0 0 "[ . 1]" 1
679 1 32 THR HA 1 33 LYS H 1.800 . 2.700 2.457 2.289 2.594 . 0 0 "[ . 1]" 1
680 1 32 THR HB 1 34 GLU H 1.800 . 3.300 2.845 2.453 3.289 . 0 0 "[ . 1]" 1
681 1 32 THR MG 1 33 LYS H 1.800 . 5.500 3.140 2.361 3.808 . 0 0 "[ . 1]" 1
682 1 32 THR MG 1 34 GLU H 1.800 . 5.500 4.289 3.622 4.746 . 0 0 "[ . 1]" 1
683 1 33 LYS H 1 34 GLU H 1.800 . 3.300 2.876 2.707 2.986 . 0 0 "[ . 1]" 1
684 1 33 LYS HA 1 36 ALA MB 1.800 . 4.800 2.892 2.075 3.337 . 0 0 "[ . 1]" 1
685 1 34 GLU HA 1 37 LEU H 1.800 . 4.300 3.851 3.426 4.307 0.007 1 0 "[ . 1]" 1
686 1 34 GLU HA 1 37 LEU QB 1.800 . 4.300 3.076 2.372 3.864 . 0 0 "[ . 1]" 1
687 1 34 GLU HA 1 38 GLU H 1.800 . 4.800 4.041 3.616 4.480 . 0 0 "[ . 1]" 1
688 1 34 GLU HB2 1 35 GLU H 1.800 . 3.300 2.897 2.505 3.299 . 0 0 "[ . 1]" 1
689 1 34 GLU HB3 1 35 GLU H 1.800 . 3.800 3.119 2.103 3.804 0.004 7 0 "[ . 1]" 1
690 1 34 GLU H 1 34 GLU HB2 1.800 . 3.300 2.255 2.079 2.680 . 0 0 "[ . 1]" 1
691 1 34 GLU H 1 34 GLU HB3 1.800 . 3.800 3.383 2.929 3.588 . 0 0 "[ . 1]" 1
692 1 34 GLU H 1 35 GLU H 1.800 . 3.300 2.714 2.595 2.939 . 0 0 "[ . 1]" 1
693 1 34 GLU H 1 35 GLU HB2 1.800 . 5.500 4.703 4.432 5.046 . 0 0 "[ . 1]" 1
694 1 34 GLU H 1 36 ALA H 1.800 . 4.800 4.251 3.811 4.679 . 0 0 "[ . 1]" 1
695 1 35 GLU HA 1 38 GLU HB3 1.800 . 3.300 2.709 2.261 3.319 0.019 6 0 "[ . 1]" 1
696 1 35 GLU HA 1 38 GLU H 1.800 . 4.300 3.601 3.375 3.798 . 0 0 "[ . 1]" 1
697 1 35 GLU HA 1 39 LEU H 1.800 . 4.800 4.476 4.168 4.683 . 0 0 "[ . 1]" 1
698 1 35 GLU HA 1 36 ALA H 1.800 . 4.800 3.543 3.486 3.574 . 0 0 "[ . 1]" 1
699 1 35 GLU HB2 1 36 ALA H 1.800 . 3.300 2.680 2.253 2.974 . 0 0 "[ . 1]" 1
700 1 35 GLU HB3 1 36 ALA H 1.800 . 3.800 3.345 3.016 3.694 . 0 0 "[ . 1]" 1
701 1 35 GLU QG 1 36 ALA H 1.800 . 4.800 4.229 3.686 4.576 . 0 0 "[ . 1]" 1
702 1 35 GLU H 1 35 GLU HB2 1.800 . 3.300 2.312 2.133 2.704 . 0 0 "[ . 1]" 1
703 1 35 GLU H 1 35 GLU HB3 1.800 . 3.800 3.527 3.445 3.589 . 0 0 "[ . 1]" 1
704 1 35 GLU H 1 35 GLU QG 1.800 . 5.500 2.742 1.966 3.629 . 0 0 "[ . 1]" 1
705 1 35 GLU H 1 36 ALA H 1.800 . 3.300 2.746 2.496 2.964 . 0 0 "[ . 1]" 1
706 1 35 GLU H 1 36 ALA MB 1.800 . 5.500 4.371 4.099 4.572 . 0 0 "[ . 1]" 1
707 1 13 VAL MG1 1 36 ALA HA 1.800 . 4.300 2.476 2.010 3.296 . 0 0 "[ . 1]" 1
708 1 36 ALA HA 1 39 LEU QB 1.800 . 4.300 3.595 2.953 4.321 0.021 10 0 "[ . 1]" 1
709 1 36 ALA HA 1 39 LEU MD1 1.800 . 3.800 3.282 2.297 3.839 0.039 4 0 "[ . 1]" 1
710 1 36 ALA HA 1 39 LEU H 1.800 . 4.300 3.730 3.559 3.865 . 0 0 "[ . 1]" 1
711 1 36 ALA HA 1 40 ILE H 1.800 . 4.800 4.437 4.070 4.640 . 0 0 "[ . 1]" 1
712 1 36 ALA MB 1 37 LEU H 1.800 . 3.800 2.369 2.018 2.777 . 0 0 "[ . 1]" 1
713 1 36 ALA H 1 37 LEU H 1.800 . 3.300 2.832 2.609 3.013 . 0 0 "[ . 1]" 1
714 1 36 ALA H 1 38 GLU H 1.800 . 4.800 3.947 3.743 4.209 . 0 0 "[ . 1]" 1
715 1 37 LEU HA 1 40 ILE H 1.800 . 4.300 3.442 3.224 3.752 . 0 0 "[ . 1]" 1
716 1 37 LEU HA 1 41 ASN H 1.800 . 4.800 3.678 3.242 3.927 . 0 0 "[ . 1]" 1
717 1 37 LEU HA 1 40 ILE HB 1.800 . 2.700 2.724 2.647 2.763 0.063 7 0 "[ . 1]" 1
718 1 37 LEU QB 1 38 GLU H 1.800 . 4.800 2.791 2.646 2.941 . 0 0 "[ . 1]" 1
719 1 37 LEU MD1 1 41 ASN H 1.800 . 5.500 4.089 2.964 5.468 . 0 0 "[ . 1]" 1
720 1 37 LEU MD1 1 102 PHE HZ 1.800 . 4.300 3.012 1.901 4.306 0.006 5 0 "[ . 1]" 1
721 1 37 LEU MD2 1 102 PHE HZ 1.800 . 4.300 3.622 2.215 4.226 . 0 0 "[ . 1]" 1
722 1 37 LEU H 1 37 LEU HB3 1.800 . 3.300 2.687 2.209 3.359 0.059 7 0 "[ . 1]" 1
723 1 37 LEU H 1 37 LEU HB2 1.800 . 3.300 2.407 2.066 2.816 . 0 0 "[ . 1]" 1
724 1 37 LEU H 1 38 GLU H 1.800 . 3.300 2.633 2.475 2.726 . 0 0 "[ . 1]" 1
725 1 38 GLU HA 1 41 ASN HB3 1.800 . 3.300 3.109 2.902 3.298 . 0 0 "[ . 1]" 1
726 1 38 GLU HA 1 41 ASN HB2 1.800 . 4.300 3.919 3.289 4.305 0.005 8 0 "[ . 1]" 1
727 1 38 GLU HA 1 41 ASN H 1.800 . 4.300 3.899 3.696 4.110 . 0 0 "[ . 1]" 1
728 1 38 GLU QG 1 39 LEU H 1.800 . 3.800 3.460 2.359 3.803 0.003 7 0 "[ . 1]" 1
729 1 38 GLU QG 1 39 LEU HA 1.800 . 4.800 3.578 3.147 3.962 . 0 0 "[ . 1]" 1
730 1 38 GLU H 1 38 GLU HB2 1.800 . 3.800 2.656 2.462 3.556 . 0 0 "[ . 1]" 1
731 1 38 GLU H 1 39 LEU H 1.800 . 3.300 2.725 2.660 2.866 . 0 0 "[ . 1]" 1
732 1 38 GLU H 1 38 GLU HB3 1.800 . 2.700 2.477 2.298 2.582 . 0 0 "[ . 1]" 1
733 1 38 GLU H 1 40 ILE H 1.800 . 4.800 4.377 4.237 4.552 . 0 0 "[ . 1]" 1
734 1 39 LEU HA 1 42 GLY H 1.800 . 4.300 3.636 3.352 3.879 . 0 0 "[ . 1]" 1
735 1 39 LEU QB 1 40 ILE H 1.800 . 4.300 2.491 2.184 3.211 . 0 0 "[ . 1]" 1
736 1 39 LEU H 1 40 ILE H 1.800 . 3.300 2.662 2.525 2.840 . 0 0 "[ . 1]" 1
737 1 39 LEU H 1 41 ASN H 1.800 . 4.800 4.124 3.938 4.382 . 0 0 "[ . 1]" 1
738 1 40 ILE HA 1 41 ASN H 1.800 . 5.000 3.561 3.529 3.578 . 0 0 "[ . 1]" 1
739 1 40 ILE HA 1 43 TYR HB3 1.800 . 4.300 4.318 4.235 4.339 0.039 7 0 "[ . 1]" 1
740 1 40 ILE HA 1 43 TYR HB2 1.800 . 3.300 2.848 2.783 2.912 . 0 0 "[ . 1]" 1
741 1 40 ILE HA 1 43 TYR H 1.800 . 4.300 3.614 3.504 3.724 . 0 0 "[ . 1]" 1
742 1 40 ILE HA 1 43 TYR HD2 1.800 . 2.700 2.026 1.873 2.411 . 0 0 "[ . 1]" 1
743 1 40 ILE HA 1 43 TYR HE2 1.800 . 4.800 3.540 3.252 3.787 . 0 0 "[ . 1]" 1
744 1 40 ILE HA 1 109 ILE MD 1.800 . 4.800 2.523 2.252 3.594 . 0 0 "[ . 1]" 1
745 1 40 ILE HB 1 41 ASN H 1.800 . 3.300 3.153 3.089 3.245 . 0 0 "[ . 1]" 1
746 1 40 ILE MG 1 100 PRO HA 1.800 . 4.300 2.745 2.435 3.186 . 0 0 "[ . 1]" 1
747 1 40 ILE MG 1 100 PRO HB3 1.800 . 4.300 2.572 2.276 2.998 . 0 0 "[ . 1]" 1
748 1 40 ILE MG 1 100 PRO QG 1.800 . 5.500 2.172 1.860 2.387 . 0 0 "[ . 1]" 1
749 1 40 ILE MD 1 43 TYR HD2 1.800 . 3.300 2.646 2.039 3.065 . 0 0 "[ . 1]" 1
750 1 40 ILE H 1 40 ILE HB 1.800 . 2.700 2.077 2.058 2.094 . 0 0 "[ . 1]" 1
751 1 40 ILE H 1 41 ASN H 1.800 . 3.300 2.856 2.711 2.955 . 0 0 "[ . 1]" 1
752 1 40 ILE H 1 42 GLY H 1.800 . 4.800 4.411 4.274 4.542 . 0 0 "[ . 1]" 1
753 1 41 ASN HA 1 42 GLY H 1.800 . 5.000 3.569 3.558 3.577 . 0 0 "[ . 1]" 1
754 1 41 ASN HA 1 44 ILE HB 1.800 . 2.700 2.723 2.704 2.756 0.056 8 0 "[ . 1]" 1
755 1 41 ASN HA 1 44 ILE H 1.800 . 4.300 3.387 3.273 3.500 . 0 0 "[ . 1]" 1
756 1 41 ASN HA 1 45 GLN H 1.800 . 4.800 4.535 4.153 4.637 . 0 0 "[ . 1]" 1
757 1 41 ASN HB3 1 42 GLY H 1.800 . 3.300 2.366 2.260 2.479 . 0 0 "[ . 1]" 1
758 1 41 ASN HB2 1 42 GLY H 1.800 . 4.800 3.684 3.291 3.849 . 0 0 "[ . 1]" 1
759 1 41 ASN H 1 42 GLY H 1.800 . 3.300 2.797 2.676 2.902 . 0 0 "[ . 1]" 1
760 1 41 ASN H 1 42 GLY HA2 1.800 . 5.500 5.370 5.276 5.450 . 0 0 "[ . 1]" 1
761 1 41 ASN H 1 43 TYR H 1.800 . 4.800 4.057 3.952 4.117 . 0 0 "[ . 1]" 1
762 1 42 GLY HA2 1 45 GLN HB2 1.800 . 4.300 3.562 3.038 3.834 . 0 0 "[ . 1]" 1
763 1 42 GLY HA2 1 45 GLN HB3 1.800 . 3.300 3.225 3.040 3.310 0.010 8 0 "[ . 1]" 1
764 1 42 GLY HA3 1 45 GLN H 1.800 . 4.800 4.736 4.535 4.809 0.009 3 0 "[ . 1]" 1
765 1 42 GLY HA2 1 43 TYR H 1.800 . 4.300 3.520 3.500 3.539 . 0 0 "[ . 1]" 1
766 1 42 GLY QA 1 43 TYR QD 1.800 . 5.500 4.241 3.983 4.632 . 0 0 "[ . 1]" 1
767 1 42 GLY H 1 43 TYR H 1.800 . 3.300 2.766 2.713 2.801 . 0 0 "[ . 1]" 1
768 1 42 GLY H 1 43 TYR HB2 1.800 . 5.500 4.959 4.828 5.089 . 0 0 "[ . 1]" 1
769 1 43 TYR HA 1 46 LYS QB 1.800 . 4.300 3.377 2.899 4.349 0.049 7 0 "[ . 1]" 1
770 1 43 TYR HA 1 44 ILE H 1.800 . 4.800 3.524 3.513 3.530 . 0 0 "[ . 1]" 1
771 1 43 TYR HA 1 46 LYS H 1.800 . 4.300 3.860 3.647 4.083 . 0 0 "[ . 1]" 1
772 1 43 TYR HA 1 47 ILE H 1.800 . 4.800 4.070 3.689 4.340 . 0 0 "[ . 1]" 1
773 1 43 TYR HB3 1 44 ILE H 1.800 . 3.800 3.659 3.510 3.807 0.007 2 0 "[ . 1]" 1
774 1 43 TYR HB2 1 44 ILE H 1.800 . 3.300 2.622 2.554 2.701 . 0 0 "[ . 1]" 1
775 1 43 TYR QD 1 61 PHE QD 1.800 . 5.500 3.873 3.431 4.219 . 0 0 "[ . 1]" 1
776 1 43 TYR HD2 1 44 ILE H 1.800 . 5.500 4.886 4.748 5.079 . 0 0 "[ . 1]" 1
777 1 43 TYR HD1 1 57 LEU MD1 1.800 . 4.800 3.161 2.292 4.179 . 0 0 "[ . 1]" 1
778 1 43 TYR HD1 1 57 LEU MD2 1.800 . 5.500 2.931 2.048 4.841 . 0 0 "[ . 1]" 1
779 1 43 TYR HE1 1 57 LEU MD2 1.800 . 5.500 3.798 2.962 5.387 . 0 0 "[ . 1]" 1
780 1 43 TYR HE1 1 61 PHE HB2 1.800 . 5.500 4.614 4.275 5.035 . 0 0 "[ . 1]" 1
781 1 43 TYR HE1 1 61 PHE HD2 1.800 . 3.800 3.674 3.267 3.822 0.022 4 0 "[ . 1]" 1
782 1 43 TYR HE2 1 61 PHE HB3 1.800 . 4.800 2.894 2.384 3.235 . 0 0 "[ . 1]" 1
783 1 43 TYR HE2 1 61 PHE HB2 1.800 . 3.800 3.468 3.020 3.818 0.018 5 0 "[ . 1]" 1
784 1 43 TYR HE2 1 61 PHE HD1 1.800 . 5.500 5.023 4.581 5.397 . 0 0 "[ . 1]" 1
785 1 43 TYR H 1 43 TYR HB3 1.800 . 3.800 3.586 3.575 3.603 . 0 0 "[ . 1]" 1
786 1 43 TYR H 1 43 TYR HB2 1.800 . 2.800 2.490 2.399 2.582 . 0 0 "[ . 1]" 1
787 1 43 TYR H 1 44 ILE HA 1.800 . 5.500 5.240 5.163 5.301 . 0 0 "[ . 1]" 1
788 1 43 TYR H 1 44 ILE H 1.800 . 3.300 2.631 2.536 2.710 . 0 0 "[ . 1]" 1
789 1 43 TYR H 1 45 GLN H 1.800 . 4.800 4.260 4.020 4.478 . 0 0 "[ . 1]" 1
790 1 44 ILE HA 1 47 ILE HB 1.800 . 4.300 3.097 2.615 3.348 . 0 0 "[ . 1]" 1
791 1 44 ILE HA 1 97 MET ME 1.800 . 4.800 2.947 1.797 4.074 0.003 4 0 "[ . 1]" 1
792 1 44 ILE HA 1 47 ILE MD 1.800 . 4.800 2.630 1.990 3.289 . 0 0 "[ . 1]" 1
793 1 44 ILE HA 1 47 ILE H 1.800 . 4.300 3.958 3.790 4.190 . 0 0 "[ . 1]" 1
794 1 44 ILE HA 1 48 LYS H 1.800 . 4.800 3.985 3.687 4.465 . 0 0 "[ . 1]" 1
795 1 44 ILE HB 1 45 GLN H 1.800 . 3.300 2.898 2.555 3.317 0.017 9 0 "[ . 1]" 1
796 1 44 ILE MD 1 99 GLY HA2 1.800 . 4.300 3.060 2.265 3.427 . 0 0 "[ . 1]" 1
797 1 44 ILE MD 1 99 GLY HA3 1.800 . 5.500 4.488 3.713 4.891 . 0 0 "[ . 1]" 1
798 1 44 ILE MG 1 97 MET ME 1.800 . 5.500 3.380 1.793 4.510 0.007 1 0 "[ . 1]" 1
799 1 44 ILE HG13 1 97 MET ME 1.800 . 4.800 3.693 1.947 4.810 0.010 10 0 "[ . 1]" 1
800 1 44 ILE HG12 1 109 ILE MD 1.800 . 4.800 3.291 2.561 4.104 . 0 0 "[ . 1]" 1
801 1 44 ILE H 1 45 GLN H 1.800 . 3.300 2.750 2.592 2.873 . 0 0 "[ . 1]" 1
802 1 44 ILE H 1 46 LYS H 1.800 . 4.800 4.643 4.440 4.807 0.007 7 0 "[ . 1]" 1
803 1 45 GLN HA 1 48 LYS QB 1.800 . 4.300 3.181 2.650 4.250 . 0 0 "[ . 1]" 1
804 1 45 GLN HA 1 48 LYS H 1.800 . 4.300 3.755 3.600 3.867 . 0 0 "[ . 1]" 1
805 1 45 GLN HA 1 49 SER H 1.800 . 4.800 4.264 4.094 4.664 . 0 0 "[ . 1]" 1
806 1 45 GLN QB 1 46 LYS H 1.800 . 4.800 2.164 2.033 2.321 . 0 0 "[ . 1]" 1
807 1 45 GLN QG 1 46 LYS H 1.800 . 5.500 3.499 3.148 4.148 . 0 0 "[ . 1]" 1
808 1 45 GLN H 1 46 LYS H 1.800 . 3.300 2.915 2.787 3.054 . 0 0 "[ . 1]" 1
809 1 45 GLN H 1 47 ILE H 1.800 . 4.800 4.300 4.060 4.468 . 0 0 "[ . 1]" 1
810 1 46 LYS HA 1 51 GLU H 1.800 . 4.800 3.825 3.664 3.970 . 0 0 "[ . 1]" 1
811 1 46 LYS HA 1 47 ILE H 1.800 . 5.000 3.554 3.527 3.571 . 0 0 "[ . 1]" 1
812 1 46 LYS HA 1 49 SER H 1.800 . 3.800 3.500 3.310 3.668 . 0 0 "[ . 1]" 1
813 1 46 LYS HA 1 49 SER QB 1.800 . 4.800 2.908 2.604 3.170 . 0 0 "[ . 1]" 1
814 1 46 LYS HA 1 50 GLY H 1.800 . 4.800 4.493 4.401 4.592 . 0 0 "[ . 1]" 1
815 1 46 LYS QB 1 47 ILE H 1.800 . 4.800 2.514 2.268 3.169 . 0 0 "[ . 1]" 1
816 1 46 LYS QB 1 57 LEU MD1 1.800 . 5.500 2.920 2.137 4.889 . 0 0 "[ . 1]" 1
817 1 46 LYS H 1 47 ILE H 1.800 . 3.300 2.934 2.777 3.058 . 0 0 "[ . 1]" 1
818 1 46 LYS H 1 48 LYS H 1.800 . 4.800 4.526 4.405 4.781 . 0 0 "[ . 1]" 1
819 1 46 LYS H 1 49 SER H 1.800 . 5.500 4.681 4.625 4.806 . 0 0 "[ . 1]" 1
820 1 47 ILE HA 1 48 LYS H 1.800 . 5.000 3.564 3.554 3.580 . 0 0 "[ . 1]" 1
821 1 47 ILE HA 1 50 GLY H 1.800 . 4.300 3.482 3.336 3.608 . 0 0 "[ . 1]" 1
822 1 47 ILE H 1 47 ILE HB 1.800 . 2.700 2.547 2.318 2.602 . 0 0 "[ . 1]" 1
823 1 47 ILE HB 1 48 LYS H 1.800 . 2.700 2.376 2.211 2.555 . 0 0 "[ . 1]" 1
824 1 47 ILE HB 1 48 LYS HA 1.800 . 5.500 4.274 4.194 4.589 . 0 0 "[ . 1]" 1
825 1 47 ILE HB 1 97 MET ME 1.800 . 3.800 2.762 1.963 3.674 . 0 0 "[ . 1]" 1
826 1 47 ILE HA 1 47 ILE HG12 1.800 . 2.700 2.706 2.542 2.748 0.048 8 0 "[ . 1]" 1
827 1 47 ILE H 1 47 ILE HG13 1.800 . 2.700 2.058 1.945 2.632 . 0 0 "[ . 1]" 1
828 1 47 ILE MG 1 97 MET ME 1.800 . 4.800 2.469 1.793 3.597 0.007 9 0 "[ . 1]" 1
829 1 47 ILE MG 1 48 LYS H 1.800 . 4.800 3.238 2.836 3.398 . 0 0 "[ . 1]" 1
830 1 47 ILE MG 1 54 PHE HA 1.800 . 5.500 3.317 2.337 4.319 . 0 0 "[ . 1]" 1
831 1 47 ILE HG13 1 52 GLU H 1.800 . 4.800 4.802 4.680 4.822 0.022 4 0 "[ . 1]" 1
832 1 47 ILE MD 1 54 PHE HD2 1.800 . 4.300 2.103 1.810 2.665 . 0 0 "[ . 1]" 1
833 1 47 ILE MD 1 54 PHE HA 1.800 . 4.300 2.121 1.908 2.550 . 0 0 "[ . 1]" 1
834 1 47 ILE MD 1 97 MET ME 1.800 . 5.500 2.699 1.821 3.669 . 0 0 "[ . 1]" 1
835 1 47 ILE MD 1 48 LYS H 1.800 . 5.500 4.195 4.019 4.453 . 0 0 "[ . 1]" 1
836 1 47 ILE MD 1 54 PHE HE2 1.800 . 4.800 3.378 2.846 3.975 . 0 0 "[ . 1]" 1
837 1 47 ILE MD 1 57 LEU MD1 1.800 . 4.300 2.467 1.919 4.208 . 0 0 "[ . 1]" 1
838 1 47 ILE H 1 48 LYS H 1.800 . 3.300 2.814 2.718 2.966 . 0 0 "[ . 1]" 1
839 1 47 ILE H 1 49 SER H 1.800 . 4.800 3.788 3.701 3.904 . 0 0 "[ . 1]" 1
840 1 48 LYS H 1 49 SER H 1.800 . 3.300 2.615 2.580 2.647 . 0 0 "[ . 1]" 1
841 1 48 LYS HA 1 49 SER H 1.800 . 3.800 3.426 3.396 3.449 . 0 0 "[ . 1]" 1
842 1 48 LYS QB 1 49 SER H 1.800 . 4.300 3.217 3.025 3.768 . 0 0 "[ . 1]" 1
843 1 48 LYS H 1 50 GLY H 1.800 . 4.800 4.167 4.111 4.237 . 0 0 "[ . 1]" 1
844 1 48 LYS QG 1 97 MET ME 1.800 . 4.800 3.610 2.080 4.300 . 0 0 "[ . 1]" 1
845 1 48 LYS QE 1 97 MET ME 1.800 . 5.500 4.106 1.954 5.472 . 0 0 "[ . 1]" 1
846 1 49 SER HA 1 51 GLU H 1.800 . 4.800 4.529 4.433 4.637 . 0 0 "[ . 1]" 1
847 1 49 SER HA 1 50 GLY H 1.800 . 3.800 3.452 3.420 3.476 . 0 0 "[ . 1]" 1
848 1 49 SER HB3 1 51 GLU H 1.800 . 4.300 4.130 4.091 4.183 . 0 0 "[ . 1]" 1
849 1 49 SER HB3 1 50 GLY H 1.800 . 5.500 3.896 3.788 4.032 . 0 0 "[ . 1]" 1
850 1 49 SER HB2 1 51 GLU H 1.800 . 4.300 4.013 3.910 4.135 . 0 0 "[ . 1]" 1
851 1 49 SER H 1 50 GLY H 1.800 . 3.300 2.332 2.304 2.361 . 0 0 "[ . 1]" 1
852 1 49 SER H 1 51 GLU H 1.800 . 4.300 3.731 3.687 3.796 . 0 0 "[ . 1]" 1
853 1 49 SER H 1 52 GLU H 1.800 . 5.500 4.658 4.609 4.698 . 0 0 "[ . 1]" 1
854 1 50 GLY HA3 1 51 GLU H 1.800 . 5.500 3.354 3.294 3.390 . 0 0 "[ . 1]" 1
855 1 50 GLY HA2 1 51 GLU H 1.800 . 3.800 3.204 3.153 3.278 . 0 0 "[ . 1]" 1
856 1 50 GLY H 1 51 GLU H 1.800 . 3.300 2.325 2.258 2.412 . 0 0 "[ . 1]" 1
857 1 50 GLY H 1 51 GLU QB 1.800 . 5.500 4.346 4.139 4.632 . 0 0 "[ . 1]" 1
858 1 4 ALA HA 1 90 PHE HZ 1.800 . 5.500 4.695 3.743 5.509 0.009 4 0 "[ . 1]" 1
859 1 5 ARG HA 1 77 SER HB3 1.800 . 4.800 4.399 3.933 4.801 0.001 9 0 "[ . 1]" 1
860 1 7 ARG HA 1 76 PHE H 1.800 . 3.800 3.214 2.987 3.400 . 0 0 "[ . 1]" 1
861 1 7 ARG HB2 1 75 ALA H 1.800 . 4.800 3.994 3.369 4.547 . 0 0 "[ . 1]" 1
862 1 7 ARG HB2 1 75 ALA HA 1.800 . 3.300 3.016 2.487 3.311 0.011 2 0 "[ . 1]" 1
863 1 7 ARG QG 1 74 GLY H 1.800 . 5.500 3.403 2.973 4.111 . 0 0 "[ . 1]" 1
864 1 7 ARG QG 1 74 GLY HA3 1.800 . 5.500 3.811 3.282 4.977 . 0 0 "[ . 1]" 1
865 1 7 ARG QG 1 74 GLY HA2 1.800 . 4.300 2.458 1.992 3.460 . 0 0 "[ . 1]" 1
866 1 8 CYS QB 1 111 LEU H 1.800 . 3.800 3.119 2.923 3.408 . 0 0 "[ . 1]" 1
867 1 9 SER HB3 1 72 ASP H 1.800 . 4.300 3.158 2.551 3.805 . 0 0 "[ . 1]" 1
868 1 9 SER HB3 1 72 ASP HA 1.800 . 3.800 2.143 1.946 2.532 . 0 0 "[ . 1]" 1
869 1 10 HIS H 1 71 GLY HA3 1.800 . 3.300 3.082 2.577 3.311 0.011 8 0 "[ . 1]" 1
870 1 10 HIS H 1 71 GLY HA2 1.800 . 3.800 3.274 2.807 3.585 . 0 0 "[ . 1]" 1
871 1 10 HIS QB 1 85 PHE QE 1.800 . 3.300 2.107 1.904 2.359 . 0 0 "[ . 1]" 1
872 1 11 LEU H 1 109 ILE HB 1.800 . 3.300 3.216 3.009 3.358 0.058 10 0 "[ . 1]" 1
873 1 11 LEU QB 1 58 ALA HA 1.800 . 4.800 2.988 1.743 4.014 0.057 10 0 "[ . 1]" 1
874 1 11 LEU MD1 1 43 TYR HD2 1.800 . 5.500 2.290 1.866 3.461 . 0 0 "[ . 1]" 1
875 1 11 LEU MD2 1 109 ILE HG13 1.800 . 5.500 4.701 3.020 5.331 . 0 0 "[ . 1]" 1
876 1 11 LEU MD2 1 40 ILE MD 1.800 . 5.500 2.213 1.869 2.742 . 0 0 "[ . 1]" 1
877 1 12 LEU QB 1 64 CYS HB3 1.800 . 4.300 2.691 1.757 3.063 0.043 9 0 "[ . 1]" 1
878 1 12 LEU QB 1 64 CYS HB2 1.800 . 4.800 2.192 1.834 3.198 . 0 0 "[ . 1]" 1
879 1 12 LEU MD1 1 108 HIS HE1 1.800 . 4.800 2.969 2.355 3.279 . 0 0 "[ . 1]" 1
880 1 12 LEU MD2 1 63 ASP HB2 1.800 . 4.800 3.573 2.705 4.500 . 0 0 "[ . 1]" 1
881 1 12 LEU MD2 1 63 ASP H 1.800 . 5.500 4.397 3.857 5.194 . 0 0 "[ . 1]" 1
882 1 12 LEU MD2 1 64 CYS HA 1.800 . 4.800 2.737 2.269 3.560 . 0 0 "[ . 1]" 1
883 1 13 VAL HA 1 63 ASP HB2 1.800 . 3.300 2.902 2.641 3.162 . 0 0 "[ . 1]" 1
884 1 13 VAL HB 1 107 ILE HB 1.800 . 3.300 2.856 2.541 3.326 0.026 3 0 "[ . 1]" 1
885 1 14 LYS QB 1 29 ILE MG 1.800 . 4.800 2.536 1.896 3.377 . 0 0 "[ . 1]" 1
886 1 14 LYS QB 1 29 ILE MD 1.800 . 5.500 2.001 1.788 2.687 0.012 8 0 "[ . 1]" 1
887 1 14 LYS QB 1 22 SER H 1.800 . 5.500 3.808 2.830 4.270 . 0 0 "[ . 1]" 1
888 1 15 HIS HA 1 31 ARG QB 1.800 . 3.300 2.499 1.923 3.332 0.032 4 0 "[ . 1]" 1
889 1 19 ARG QB 1 105 SER HA 1.800 . 5.500 4.992 3.775 5.473 . 0 0 "[ . 1]" 1
890 1 19 ARG QG 1 105 SER HA 1.800 . 4.300 3.168 1.929 3.727 . 0 0 "[ . 1]" 1
891 1 19 ARG QB 1 104 ASP QB 1.800 . 4.800 3.470 3.025 3.839 . 0 0 "[ . 1]" 1
892 1 19 ARG QG 1 104 ASP QB 1.800 . 4.800 2.468 1.932 3.699 . 0 0 "[ . 1]" 1
893 1 21 PRO HA 1 29 ILE HB 1.800 . 3.300 2.877 2.465 3.283 . 0 0 "[ . 1]" 1
894 1 21 PRO HB2 1 29 ILE H 1.800 . 3.300 2.190 2.046 2.411 . 0 0 "[ . 1]" 1
895 1 22 SER H 1 29 ILE MD 1.800 . 5.500 3.237 2.302 4.320 . 0 0 "[ . 1]" 1
896 1 24 TRP HZ2 1 67 ALA MB 1.800 . 3.300 1.913 1.748 2.100 0.052 5 0 "[ . 1]" 1
897 1 24 TRP HZ2 1 67 ALA HA 1.800 . 5.500 3.992 3.672 4.454 . 0 0 "[ . 1]" 1
898 1 24 TRP HE1 1 64 CYS H 1.800 . 4.300 3.265 2.063 4.313 0.013 9 0 "[ . 1]" 1
899 1 24 TRP HE1 1 64 CYS HA 1.800 . 4.800 3.668 3.429 4.393 . 0 0 "[ . 1]" 1
900 1 24 TRP HD1 1 64 CYS HA 1.800 . 4.800 3.627 2.586 4.422 . 0 0 "[ . 1]" 1
901 1 24 TRP HD1 1 63 ASP HA 1.800 . 4.800 4.652 4.149 4.836 0.036 10 0 "[ . 1]" 1
902 1 24 TRP HE1 1 63 ASP HA 1.800 . 3.800 3.716 3.496 3.864 0.064 9 0 "[ . 1]" 1
903 1 24 TRP HZ2 1 66 SER H 1.800 . 5.500 5.543 5.511 5.600 0.100 5 0 "[ . 1]" 1
904 1 36 ALA MB 1 107 ILE HG13 1.800 . 4.800 2.925 2.063 4.042 . 0 0 "[ . 1]" 1
905 1 36 ALA MB 1 107 ILE MD 1.800 . 5.500 2.023 1.781 3.889 0.019 5 0 "[ . 1]" 1
906 1 40 ILE HG13 1 107 ILE MG 1.800 . 4.300 3.699 3.230 4.273 . 0 0 "[ . 1]" 1
907 1 40 ILE HG13 1 109 ILE HB 1.800 . 2.700 2.796 2.750 2.836 0.136 10 0 "[ . 1]" 1
908 1 40 ILE HB 1 107 ILE HB 1.800 . 4.300 3.867 3.524 4.318 0.018 7 0 "[ . 1]" 1
909 1 40 ILE MD 1 107 ILE HB 1.800 . 4.800 2.891 2.515 4.084 . 0 0 "[ . 1]" 1
910 1 43 TYR HA 1 57 LEU MD1 1.800 . 4.800 2.887 2.113 3.965 . 0 0 "[ . 1]" 1
911 1 43 TYR HB3 1 57 LEU MD1 1.800 . 4.300 2.947 1.964 4.341 0.041 9 0 "[ . 1]" 1
912 1 44 ILE HG13 1 109 ILE MD 1.800 . 4.300 2.273 1.857 3.580 . 0 0 "[ . 1]" 1
913 1 44 ILE HG12 1 97 MET ME 1.800 . 5.500 3.129 1.949 3.731 . 0 0 "[ . 1]" 1
914 1 44 ILE MD 1 100 PRO QG 1.800 . 5.500 3.820 3.357 4.417 . 0 0 "[ . 1]" 1
915 1 46 LYS HA 1 52 GLU H 1.800 . 4.800 3.803 3.546 4.028 . 0 0 "[ . 1]" 1
916 1 46 LYS QG 1 52 GLU QB 1.800 . 4.300 3.315 2.065 3.818 . 0 0 "[ . 1]" 1
917 1 47 ILE HG12 1 54 PHE H 1.800 . 3.800 2.909 1.981 3.555 . 0 0 "[ . 1]" 1
918 1 47 ILE HG12 1 54 PHE HA 1.800 . 3.300 2.536 2.052 3.097 . 0 0 "[ . 1]" 1
919 1 47 ILE MG 1 54 PHE H 1.800 . 5.500 2.439 2.041 3.376 . 0 0 "[ . 1]" 1
920 1 47 ILE MG 1 54 PHE HB2 1.800 . 5.500 2.211 1.843 2.858 . 0 0 "[ . 1]" 1
921 1 47 ILE MG 1 54 PHE HD2 1.800 . 5.500 2.698 1.907 4.214 . 0 0 "[ . 1]" 1
922 1 54 PHE HD2 1 97 MET ME 1.800 . 5.500 2.813 1.907 3.663 . 0 0 "[ . 1]" 1
923 1 54 PHE HD2 1 111 LEU MD1 1.800 . 5.500 2.774 1.929 4.344 . 0 0 "[ . 1]" 1
924 1 54 PHE HE2 1 97 MET HG3 1.800 . 3.300 2.788 2.220 3.365 0.065 8 0 "[ . 1]" 1
925 1 54 PHE HE2 1 109 ILE MG 1.800 . 3.800 1.850 1.792 1.918 0.008 2 0 "[ . 1]" 1
926 1 54 PHE HZ 1 110 ILE HA 1.800 . 3.800 3.312 2.697 3.709 . 0 0 "[ . 1]" 1
927 1 59 SER HA 1 67 ALA HA 1.800 . 3.300 2.567 2.172 2.986 . 0 0 "[ . 1]" 1
928 1 59 SER HA 1 70 ARG HA 1.800 . 3.300 2.528 2.333 2.621 . 0 0 "[ . 1]" 1
929 1 66 SER HB3 1 73 LEU MD2 1.800 . 4.300 3.371 2.467 4.299 . 0 0 "[ . 1]" 1
930 1 66 SER HB2 1 73 LEU MD2 1.800 . 4.800 3.456 2.247 4.687 . 0 0 "[ . 1]" 1
931 1 76 PHE HZ 1 89 SER HB3 1.800 . 3.300 3.285 3.147 3.335 0.035 8 0 "[ . 1]" 1
932 1 84 PRO HB2 1 101 VAL MG1 1.800 . 4.300 2.102 1.814 2.615 . 0 0 "[ . 1]" 1
933 1 84 PRO HG3 1 103 THR MG 1.800 . 5.500 3.198 2.543 3.808 . 0 0 "[ . 1]" 1
934 1 85 PHE HA 1 110 ILE MD 1.800 . 4.300 2.210 1.876 2.466 . 0 0 "[ . 1]" 1
935 1 85 PHE QD 1 110 ILE MD 1.800 . 4.800 2.596 2.349 2.977 . 0 0 "[ . 1]" 1
936 1 85 PHE QE 1 110 ILE HG13 1.800 . 2.700 2.725 2.709 2.738 0.038 10 0 "[ . 1]" 1
937 1 88 ALA MB 1 98 SER HB2 1.800 . 4.800 2.120 1.818 2.365 . 0 0 "[ . 1]" 1
938 1 88 ALA MB 1 110 ILE MD 1.800 . 4.800 2.379 1.968 2.772 . 0 0 "[ . 1]" 1
939 1 94 THR HA 1 112 ARG HB3 1.800 . 3.300 2.634 1.825 3.308 0.008 9 0 "[ . 1]" 1
940 1 94 THR HA 1 112 ARG QG 1.800 . 5.500 3.489 1.955 4.452 . 0 0 "[ . 1]" 1
941 1 94 THR HA 1 113 THR HA 1.800 . 5.500 4.751 4.006 5.355 . 0 0 "[ . 1]" 1
942 1 96 GLU H 1 112 ARG HB3 1.800 . 3.300 3.013 2.617 3.312 0.012 3 0 "[ . 1]" 1
943 1 97 MET HG3 1 111 LEU MD1 1.800 . 5.500 3.011 2.002 4.073 . 0 0 "[ . 1]" 1
944 1 98 SER HB3 1 110 ILE MD 1.800 . 5.500 3.097 2.787 3.407 . 0 0 "[ . 1]" 1
945 1 100 PRO HA 1 109 ILE HG12 1.800 . 4.800 3.274 2.541 3.702 . 0 0 "[ . 1]" 1
946 1 101 VAL HB 1 108 HIS QB 1.800 . 2.700 2.296 1.958 2.613 . 0 0 "[ . 1]" 1
947 1 15 HIS H 1 18 SER QB 1.800 . 4.300 2.087 1.853 2.509 . 0 0 "[ . 1]" 1
948 1 22 SER HB2 1 27 GLU HA 1.800 . 4.300 3.145 2.109 4.522 0.222 4 0 "[ . 1]" 1
949 1 47 ILE HA 1 57 LEU MD1 1.800 . 5.500 4.063 3.108 5.523 0.023 6 0 "[ . 1]" 1
950 1 47 ILE HA 1 52 GLU H 1.800 . 3.800 3.228 3.086 3.427 . 0 0 "[ . 1]" 1
951 1 47 ILE H 1 52 GLU H 1.800 . 5.500 4.408 4.295 4.566 . 0 0 "[ . 1]" 1
952 1 66 SER HB3 1 71 GLY HA2 1.800 . 3.800 2.469 1.980 3.544 . 0 0 "[ . 1]" 1
953 1 92 LEU MD2 1 96 GLU HB3 1.800 . 3.800 2.927 1.953 3.824 0.024 10 0 "[ . 1]" 1
954 1 92 LEU MD2 1 96 GLU HB2 1.800 . 4.300 3.785 3.022 4.335 0.035 5 0 "[ . 1]" 1
955 1 102 PHE H 1 102 PHE HE1 1.800 . 4.800 4.310 4.195 4.484 . 0 0 "[ . 1]" 1
956 1 102 PHE HA 1 102 PHE HD2 1.800 . 3.300 3.313 3.302 3.334 0.034 8 0 "[ . 1]" 1
957 1 102 PHE HA 1 102 PHE HD1 1.800 . 3.800 3.760 3.700 3.808 0.008 10 0 "[ . 1]" 1
958 1 101 VAL HA 1 102 PHE HD1 1.800 . 3.300 3.314 3.306 3.333 0.033 8 0 "[ . 1]" 1
959 1 102 PHE H 1 102 PHE HB2 1.800 . 2.700 2.440 2.404 2.492 . 0 0 "[ . 1]" 1
960 1 102 PHE HA 1 102 PHE HB3 1.800 . 2.700 2.484 2.455 2.508 . 0 0 "[ . 1]" 1
961 1 102 PHE HB3 1 103 THR H 1.800 . 3.800 3.524 3.411 3.677 . 0 0 "[ . 1]" 1
962 1 101 VAL H 1 101 VAL MG2 1.800 . 4.300 2.526 2.331 2.721 . 0 0 "[ . 1]" 1
963 1 101 VAL HA 1 101 VAL MG2 1.800 . 3.800 2.419 2.389 2.491 . 0 0 "[ . 1]" 1
964 1 10 HIS HE1 1 108 HIS HE1 1.800 . 2.700 2.683 2.508 2.734 0.034 10 0 "[ . 1]" 1
965 1 106 GLY H 1 108 HIS HD2 1.800 . 3.300 3.282 3.062 3.334 0.034 7 0 "[ . 1]" 1
966 1 107 ILE HA 1 108 HIS HD2 1.800 . 5.500 3.285 2.966 3.614 . 0 0 "[ . 1]" 1
967 1 109 ILE H 1 109 ILE HG13 1.800 . 3.300 3.388 3.332 3.430 0.130 7 0 "[ . 1]" 1
968 1 110 ILE H 1 110 ILE HG13 1.800 . 3.300 3.070 2.789 3.320 0.020 8 0 "[ . 1]" 1
969 1 102 PHE H 1 102 PHE HD1 1.800 . 2.700 2.036 1.960 2.173 . 0 0 "[ . 1]" 1
970 1 37 LEU H 1 37 LEU QB 1.800 . 2.700 2.160 2.043 2.235 . 0 0 "[ . 1]" 1
971 1 37 LEU QB 1 102 PHE HZ 1.800 . 4.800 3.596 2.524 4.840 0.040 7 0 "[ . 1]" 1
972 1 23 SER HA 1 23 SER QB 1.800 . 2.700 2.467 2.261 2.539 . 0 0 "[ . 1]" 1
973 1 37 LEU HA 1 37 LEU MD1 1.800 . 3.800 2.540 1.884 3.770 . 0 0 "[ . 1]" 1
974 1 37 LEU HA 1 107 ILE MD 1.800 . 3.300 2.625 2.144 3.309 0.009 7 0 "[ . 1]" 1
975 1 37 LEU MD1 1 100 PRO HB3 1.800 . 3.300 2.476 1.972 3.300 0.000 8 0 "[ . 1]" 1
976 1 51 GLU H 1 51 GLU QB 1.800 . 3.800 2.361 2.125 2.653 . 0 0 "[ . 1]" 1
977 1 52 GLU H 1 52 GLU HB2 1.800 . 2.700 2.564 2.407 2.733 0.033 9 0 "[ . 1]" 1
978 1 52 GLU HA 1 52 GLU HB3 1.800 . 2.700 2.614 2.405 2.727 0.027 2 0 "[ . 1]" 1
979 1 15 HIS HE1 1 18 SER H 1.800 . 4.300 3.753 3.397 4.014 . 0 0 "[ . 1]" 1
980 1 15 HIS HE1 1 17 GLN HB2 1.800 . 2.700 2.678 2.403 2.721 0.021 3 0 "[ . 1]" 1
981 1 15 HIS HE1 1 17 GLN HB3 1.800 . 3.300 3.309 3.234 3.351 0.051 4 0 "[ . 1]" 1
982 1 15 HIS HE1 1 18 SER HA 1.800 . 4.300 2.987 2.553 3.296 . 0 0 "[ . 1]" 1
983 1 15 HIS HB3 1 15 HIS HD2 1.800 . 3.300 2.789 2.695 2.980 . 0 0 "[ . 1]" 1
984 1 15 HIS HD2 1 107 ILE H 1.800 . 4.300 2.917 2.541 3.531 . 0 0 "[ . 1]" 1
985 1 15 HIS HD2 1 106 GLY HA2 1.800 . 3.300 2.898 2.279 3.318 0.018 7 0 "[ . 1]" 1
986 1 15 HIS HD2 1 106 GLY HA3 1.800 . 4.300 3.059 2.372 3.733 . 0 0 "[ . 1]" 1
987 1 15 HIS HD2 1 107 ILE HA 1.800 . 4.800 4.731 4.517 4.863 0.063 10 0 "[ . 1]" 1
988 1 15 HIS HD2 1 107 ILE HG12 1.800 . 4.300 3.596 2.855 4.306 0.006 2 0 "[ . 1]" 1
989 1 73 LEU QB 1 76 PHE QE 1.800 . 4.300 2.780 1.997 3.445 . 0 0 "[ . 1]" 1
990 1 73 LEU QB 1 76 PHE QD 1.800 . 4.300 2.688 2.231 3.191 . 0 0 "[ . 1]" 1
991 1 8 CYS H 1 76 PHE QE 1.800 . 3.300 2.276 1.991 2.515 . 0 0 "[ . 1]" 1
992 1 74 GLY HA3 1 76 PHE QD 1.800 . 4.800 4.711 4.513 4.800 0.000 3 0 "[ . 1]" 1
993 1 75 ALA H 1 76 PHE QD 1.800 . 5.500 4.968 4.661 5.146 . 0 0 "[ . 1]" 1
994 1 73 LEU H 1 73 LEU QB 1.800 . 4.300 2.589 2.208 2.854 . 0 0 "[ . 1]" 1
995 1 73 LEU QB 1 74 GLY H 1.800 . 4.300 3.472 3.230 3.761 . 0 0 "[ . 1]" 1
996 1 51 GLU HA 1 52 GLU HA 1.800 . 4.800 4.522 4.508 4.535 . 0 0 "[ . 1]" 1
997 1 79 GLY HA2 1 80 GLN H 1.800 . 3.800 3.281 3.212 3.419 . 0 0 "[ . 1]" 1
998 1 79 GLY HA3 1 80 GLN H 1.800 . 3.300 3.287 3.129 3.339 0.039 9 0 "[ . 1]" 1
999 1 79 GLY H 1 79 GLY HA2 1.800 . 2.700 2.429 2.345 2.596 . 0 0 "[ . 1]" 1
1000 1 79 GLY H 1 80 GLN HA 1.800 . 5.500 4.891 4.553 5.090 . 0 0 "[ . 1]" 1
1001 1 78 ARG HA 1 79 GLY HA3 1.800 . 4.800 4.426 4.391 4.464 . 0 0 "[ . 1]" 1
1002 1 78 ARG HA 1 79 GLY HA2 1.800 . 4.800 4.444 4.324 4.552 . 0 0 "[ . 1]" 1
1003 1 79 GLY H 1 81 MET H 1.800 . 4.300 3.667 3.154 3.971 . 0 0 "[ . 1]" 1
1004 1 79 GLY HA2 1 81 MET H 1.800 . 5.500 4.740 4.416 4.860 . 0 0 "[ . 1]" 1
1005 1 79 GLY HA3 1 81 MET H 1.800 . 5.500 5.376 4.940 5.510 0.010 10 0 "[ . 1]" 1
1006 1 79 GLY HA3 1 80 GLN HA 1.800 . 4.800 4.445 4.402 4.462 . 0 0 "[ . 1]" 1
1007 1 79 GLY HA2 1 80 GLN HA 1.800 . 4.800 4.618 4.565 4.656 . 0 0 "[ . 1]" 1
1008 1 93 ARG H 1 96 GLU HB2 1.800 . 2.700 2.324 1.988 2.709 0.009 5 0 "[ . 1]" 1
1009 1 94 THR H 1 94 THR HB 1.800 . 3.300 2.744 2.544 3.172 . 0 0 "[ . 1]" 1
1010 1 95 GLY HA3 1 96 GLU HA 1.800 . 4.800 4.498 4.414 4.537 . 0 0 "[ . 1]" 1
1011 1 95 GLY HA2 1 96 GLU HA 1.800 . 4.800 4.531 4.462 4.719 . 0 0 "[ . 1]" 1
1012 1 32 THR HB 1 33 LYS H 1.800 . 2.700 2.432 2.033 2.712 0.012 10 0 "[ . 1]" 1
1013 1 32 THR H 1 35 GLU HB2 1.800 . 2.700 2.487 2.043 2.710 0.010 1 0 "[ . 1]" 1
1014 1 35 GLU HA 1 35 GLU HB3 1.800 . 2.700 2.600 2.378 2.725 0.025 10 0 "[ . 1]" 1
1015 1 11 LEU HA 1 54 PHE HE1 1.800 . 4.800 4.077 3.688 4.380 . 0 0 "[ . 1]" 1
1016 1 54 PHE HD1 1 55 GLU HA 1.800 . 3.300 3.184 2.884 3.338 0.038 4 0 "[ . 1]" 1
1017 1 54 PHE HZ 1 109 ILE HB 1.800 . 3.300 3.340 3.304 3.378 0.078 10 0 "[ . 1]" 1
1018 1 54 PHE HZ 1 111 LEU H 1.800 . 5.500 4.351 3.701 5.171 . 0 0 "[ . 1]" 1
1019 1 54 PHE HZ 1 109 ILE H 1.800 . 4.800 4.176 3.918 4.432 . 0 0 "[ . 1]" 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 128
_Distance_constraint_stats_list.Viol_count 267
_Distance_constraint_stats_list.Viol_total 73.002
_Distance_constraint_stats_list.Viol_max 0.152
_Distance_constraint_stats_list.Viol_rms 0.0172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0273
_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 6 VAL 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 0.075 0.020 7 0 "[ . 1]"
1 8 CYS 0.049 0.019 5 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 HIS 0.025 0.016 5 0 "[ . 1]"
1 11 LEU 0.298 0.075 10 0 "[ . 1]"
1 12 LEU 0.000 0.000 . 0 "[ . 1]"
1 13 VAL 0.131 0.031 2 0 "[ . 1]"
1 16 SER 0.030 0.021 10 0 "[ . 1]"
1 19 ARG 0.158 0.036 4 0 "[ . 1]"
1 21 PRO 0.000 0.000 . 0 "[ . 1]"
1 23 SER 0.151 0.023 6 0 "[ . 1]"
1 26 GLN 0.151 0.023 6 0 "[ . 1]"
1 29 ILE 0.000 0.000 . 0 "[ . 1]"
1 31 ARG 0.030 0.021 10 0 "[ . 1]"
1 34 GLU 0.012 0.010 5 0 "[ . 1]"
1 35 GLU 0.127 0.045 10 0 "[ . 1]"
1 36 ALA 0.042 0.020 6 0 "[ . 1]"
1 37 LEU 0.000 0.000 . 0 "[ . 1]"
1 38 GLU 0.017 0.010 5 0 "[ . 1]"
1 39 LEU 0.127 0.045 10 0 "[ . 1]"
1 40 ILE 0.159 0.036 7 0 "[ . 1]"
1 41 ASN 0.114 0.035 3 0 "[ . 1]"
1 42 GLY 0.062 0.022 9 0 "[ . 1]"
1 43 TYR 0.026 0.015 10 0 "[ . 1]"
1 44 ILE 0.140 0.036 7 0 "[ . 1]"
1 45 GLN 0.135 0.035 3 0 "[ . 1]"
1 46 LYS 1.703 0.101 7 0 "[ . 1]"
1 47 ILE 0.056 0.015 10 0 "[ . 1]"
1 48 LYS 0.023 0.021 8 0 "[ . 1]"
1 49 SER 0.760 0.101 7 0 "[ . 1]"
1 50 GLY 0.145 0.029 7 0 "[ . 1]"
1 51 GLU 0.137 0.027 3 0 "[ . 1]"
1 52 GLU 0.780 0.069 7 0 "[ . 1]"
1 53 ASP 0.000 0.000 . 0 "[ . 1]"
1 54 PHE 0.000 0.000 . 0 "[ . 1]"
1 55 GLU 0.219 0.047 10 0 "[ . 1]"
1 56 SER 0.150 0.040 4 0 "[ . 1]"
1 57 LEU 0.944 0.117 6 0 "[ . 1]"
1 58 ALA 0.000 0.000 . 0 "[ . 1]"
1 59 SER 1.936 0.152 6 0 "[ . 1]"
1 60 GLN 0.931 0.117 6 0 "[ . 1]"
1 61 PHE 0.163 0.076 6 0 "[ . 1]"
1 62 SER 1.717 0.152 6 0 "[ . 1]"
1 63 ASP 0.000 0.000 . 0 "[ . 1]"
1 64 CYS 0.349 0.050 6 0 "[ . 1]"
1 65 SER 0.066 0.040 5 0 "[ . 1]"
1 66 SER 0.016 0.016 5 0 "[ . 1]"
1 67 ALA 0.349 0.050 6 0 "[ . 1]"
1 68 LYS 0.066 0.040 5 0 "[ . 1]"
1 69 ALA 0.000 0.000 . 0 "[ . 1]"
1 70 ARG 0.000 0.000 . 0 "[ . 1]"
1 71 GLY 0.041 0.016 5 0 "[ . 1]"
1 73 LEU 0.049 0.019 5 0 "[ . 1]"
1 74 GLY 0.000 0.000 . 0 "[ . 1]"
1 76 PHE 0.000 0.000 . 0 "[ . 1]"
1 82 GLN 0.000 0.000 . 0 "[ . 1]"
1 83 LYS 0.000 0.000 . 0 "[ . 1]"
1 84 PRO 0.000 0.000 9 0 "[ . 1]"
1 85 PHE 0.000 0.000 . 0 "[ . 1]"
1 86 GLU 0.000 0.000 . 0 "[ . 1]"
1 87 ASP 0.000 0.000 . 0 "[ . 1]"
1 88 ALA 0.040 0.008 2 0 "[ . 1]"
1 89 SER 0.130 0.033 8 0 "[ . 1]"
1 90 PHE 0.000 0.000 . 0 "[ . 1]"
1 91 ALA 0.040 0.008 2 0 "[ . 1]"
1 92 LEU 0.130 0.033 8 0 "[ . 1]"
1 93 ARG 0.051 0.024 4 0 "[ . 1]"
1 95 GLY 0.000 0.000 . 0 "[ . 1]"
1 96 GLU 0.192 0.051 8 0 "[ . 1]"
1 98 SER 0.088 0.032 10 0 "[ . 1]"
1 103 THR 0.189 0.029 2 0 "[ . 1]"
1 104 ASP 0.158 0.036 4 0 "[ . 1]"
1 106 GLY 0.189 0.029 2 0 "[ . 1]"
1 107 ILE 0.131 0.031 2 0 "[ . 1]"
1 109 ILE 0.298 0.075 10 0 "[ . 1]"
1 110 ILE 0.088 0.032 10 0 "[ . 1]"
1 111 LEU 0.000 0.000 . 0 "[ . 1]"
1 112 ARG 0.141 0.051 8 0 "[ . 1]"
1 113 THR 0.000 0.000 . 0 "[ . 1]"
1 114 GLU 0.075 0.020 7 0 "[ . 1]"
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 34 GLU O 1 38 GLU N 2.850 2.400 3.300 2.855 2.588 3.162 . 0 0 "[ . 1]" 2
2 1 34 GLU O 1 38 GLU H 1.800 . 2.300 2.034 1.680 2.310 0.010 5 0 "[ . 1]" 2
3 1 35 GLU O 1 39 LEU N 2.850 2.400 3.300 3.276 3.212 3.324 0.024 10 0 "[ . 1]" 2
4 1 35 GLU O 1 39 LEU H 2.850 2.400 3.300 2.425 2.355 2.511 0.045 10 0 "[ . 1]" 2
5 1 36 ALA O 1 40 ILE N 2.850 2.400 3.300 3.214 2.939 3.293 . 0 0 "[ . 1]" 2
6 1 36 ALA O 1 40 ILE H 1.800 . 2.300 2.248 1.967 2.320 0.020 6 0 "[ . 1]" 2
7 1 37 LEU O 1 41 ASN N 2.850 2.400 3.300 2.829 2.617 3.058 . 0 0 "[ . 1]" 2
8 1 37 LEU O 1 41 ASN H 1.800 . 2.300 1.884 1.674 2.126 . 0 0 "[ . 1]" 2
9 1 38 GLU O 1 42 GLY N 2.850 2.400 3.300 3.058 2.901 3.201 . 0 0 "[ . 1]" 2
10 1 38 GLU O 1 42 GLY H 1.800 . 2.300 2.129 1.941 2.305 0.005 9 0 "[ . 1]" 2
11 1 39 LEU O 1 43 TYR N 2.850 2.400 3.300 2.853 2.711 2.963 . 0 0 "[ . 1]" 2
12 1 39 LEU O 1 43 TYR H 1.800 . 2.300 1.957 1.766 2.098 . 0 0 "[ . 1]" 2
13 1 40 ILE O 1 44 ILE N 2.850 2.400 3.300 3.116 2.904 3.225 . 0 0 "[ . 1]" 2
14 1 40 ILE O 1 44 ILE H 1.800 . 2.300 2.239 1.988 2.336 0.036 7 0 "[ . 1]" 2
15 1 41 ASN O 1 45 GLN N 2.850 2.400 3.300 3.190 2.951 3.278 . 0 0 "[ . 1]" 2
16 1 41 ASN O 1 45 GLN H 1.800 . 2.300 2.269 1.994 2.335 0.035 3 0 "[ . 1]" 2
17 1 42 GLY O 1 46 LYS N 2.850 2.400 3.300 3.219 3.100 3.297 . 0 0 "[ . 1]" 2
18 1 42 GLY O 1 46 LYS H 1.800 . 2.300 2.257 2.121 2.322 0.022 9 0 "[ . 1]" 2
19 1 43 TYR O 1 47 ILE N 2.850 2.400 3.300 3.120 2.770 3.280 . 0 0 "[ . 1]" 2
20 1 43 TYR O 1 47 ILE H 1.800 . 2.300 2.176 1.915 2.315 0.015 10 0 "[ . 1]" 2
21 1 44 ILE O 1 48 LYS N 2.850 2.400 3.300 2.980 2.698 3.302 0.002 8 0 "[ . 1]" 2
22 1 44 ILE O 1 48 LYS H 1.800 . 2.300 2.032 1.745 2.321 0.021 8 0 "[ . 1]" 2
23 1 45 GLN O 1 49 SER N 2.850 2.400 3.300 2.696 2.579 3.025 . 0 0 "[ . 1]" 2
24 1 45 GLN O 1 49 SER H 1.800 . 2.300 2.004 1.863 2.321 0.021 3 0 "[ . 1]" 2
25 1 46 LYS O 1 50 GLY N 2.850 2.400 3.300 3.007 2.954 3.070 . 0 0 "[ . 1]" 2
26 1 46 LYS O 1 50 GLY H 1.800 . 2.300 2.304 2.260 2.329 0.029 7 0 "[ . 1]" 2
27 1 46 LYS O 1 49 SER N 2.850 2.400 3.300 3.084 3.036 3.143 . 0 0 "[ . 1]" 2
28 1 46 LYS O 1 49 SER H 1.800 . 2.300 2.368 2.343 2.401 0.101 7 0 "[ . 1]" 2
29 1 47 ILE O 1 50 GLY N 2.850 2.400 3.300 3.048 2.934 3.150 . 0 0 "[ . 1]" 2
30 1 47 ILE O 1 50 GLY H 1.800 . 2.300 2.242 2.105 2.306 0.006 3 0 "[ . 1]" 2
31 1 46 LYS O 1 51 GLU N 2.850 2.400 3.300 3.142 3.071 3.195 . 0 0 "[ . 1]" 2
32 1 46 LYS O 1 51 GLU H 1.800 . 2.300 2.294 2.237 2.318 0.018 3 0 "[ . 1]" 2
33 1 46 LYS O 1 52 GLU N 2.850 2.400 3.300 3.329 3.306 3.355 0.055 7 0 "[ . 1]" 2
34 1 46 LYS O 1 52 GLU H 1.800 . 2.300 2.349 2.333 2.369 0.069 7 0 "[ . 1]" 2
35 1 53 ASP O 1 57 LEU N 2.850 2.400 3.300 2.655 2.542 2.755 . 0 0 "[ . 1]" 2
36 1 53 ASP O 1 57 LEU H 1.800 . 2.300 1.721 1.645 1.877 . 0 0 "[ . 1]" 2
37 1 54 PHE O 1 58 ALA N 2.850 2.400 3.300 2.671 2.589 2.769 . 0 0 "[ . 1]" 2
38 1 54 PHE O 1 58 ALA H 1.800 . 2.300 1.781 1.717 1.839 . 0 0 "[ . 1]" 2
39 1 55 GLU O 1 59 SER N 2.850 2.400 3.300 3.242 2.993 3.314 0.014 7 0 "[ . 1]" 2
40 1 55 GLU O 1 59 SER H 1.800 . 2.300 2.287 2.081 2.347 0.047 10 0 "[ . 1]" 2
41 1 56 SER O 1 60 GLN N 2.850 2.400 3.300 3.271 3.173 3.310 0.010 4 0 "[ . 1]" 2
42 1 56 SER O 1 60 GLN H 1.800 . 2.300 2.298 2.210 2.340 0.040 4 0 "[ . 1]" 2
43 1 57 LEU O 1 60 GLN N 2.850 2.400 3.300 2.816 2.739 2.915 . 0 0 "[ . 1]" 2
44 1 57 LEU O 1 60 GLN H 1.800 . 2.300 2.378 2.359 2.417 0.117 6 0 "[ . 1]" 2
45 1 57 LEU O 1 61 PHE N 2.850 2.400 3.300 2.954 2.830 3.108 . 0 0 "[ . 1]" 2
46 1 57 LEU O 1 61 PHE H 1.800 . 2.300 2.288 2.156 2.376 0.076 6 0 "[ . 1]" 2
47 1 59 SER O 1 62 SER N 2.850 2.400 3.300 3.347 3.335 3.362 0.062 6 0 "[ . 1]" 2
48 1 59 SER O 1 62 SER H 1.800 . 2.300 2.425 2.401 2.452 0.152 6 0 "[ . 1]" 2
49 1 89 SER O 1 92 LEU N 2.850 2.400 3.300 3.181 3.116 3.235 . 0 0 "[ . 1]" 2
50 1 89 SER O 1 92 LEU H 1.800 . 2.300 2.313 2.304 2.333 0.033 8 0 "[ . 1]" 2
51 1 88 ALA O 1 91 ALA N 2.850 2.400 3.300 3.035 2.824 3.113 . 0 0 "[ . 1]" 2
52 1 88 ALA O 1 91 ALA H 1.800 . 2.300 2.274 2.041 2.308 0.008 2 0 "[ . 1]" 2
53 1 87 ASP O 1 91 ALA N 2.850 2.400 3.300 2.674 2.583 2.769 . 0 0 "[ . 1]" 2
54 1 87 ASP O 1 91 ALA H 1.800 . 2.300 2.116 1.922 2.270 . 0 0 "[ . 1]" 2
55 1 86 GLU O 1 90 PHE N 2.850 2.400 3.300 2.575 2.535 2.632 . 0 0 "[ . 1]" 2
56 1 86 GLU O 1 90 PHE H 1.800 . 2.300 1.626 1.576 1.702 . 0 0 "[ . 1]" 2
57 1 85 PHE O 1 89 SER N 2.850 2.400 3.300 2.774 2.694 2.919 . 0 0 "[ . 1]" 2
58 1 85 PHE O 1 89 SER H 1.800 . 2.300 1.809 1.735 1.940 . 0 0 "[ . 1]" 2
59 1 84 PRO O 1 88 ALA N 2.850 2.400 3.300 3.096 2.864 3.277 . 0 0 "[ . 1]" 2
60 1 84 PRO O 1 88 ALA H 1.800 . 2.300 2.152 1.967 2.300 . 9 0 "[ . 1]" 2
61 1 83 LYS O 1 87 ASP N 2.850 2.400 3.300 3.074 2.953 3.193 . 0 0 "[ . 1]" 2
62 1 83 LYS O 1 87 ASP H 1.800 . 2.300 2.098 1.982 2.220 . 0 0 "[ . 1]" 2
63 1 82 GLN O 1 86 GLU N 2.850 2.400 3.300 3.059 2.832 3.222 . 0 0 "[ . 1]" 2
64 1 82 GLN O 1 86 GLU H 1.800 . 2.300 2.094 1.876 2.286 . 0 0 "[ . 1]" 2
65 1 64 CYS O 1 67 ALA N 2.850 2.400 3.300 3.217 2.823 3.332 0.032 6 0 "[ . 1]" 2
66 1 64 CYS O 1 67 ALA H 1.800 . 2.300 2.258 1.940 2.350 0.050 6 0 "[ . 1]" 2
67 1 65 SER O 1 68 LYS N 2.850 2.400 3.300 3.204 3.114 3.306 0.006 5 0 "[ . 1]" 2
68 1 65 SER O 1 68 LYS H 1.800 . 2.300 2.252 2.158 2.340 0.040 5 0 "[ . 1]" 2
69 1 66 SER O 1 69 ALA N 2.850 2.400 3.300 2.607 2.499 2.698 . 0 0 "[ . 1]" 2
70 1 66 SER O 1 69 ALA H 1.800 . 2.300 1.741 1.598 1.962 . 0 0 "[ . 1]" 2
71 1 66 SER O 1 71 GLY N 2.850 2.400 3.300 3.077 2.794 3.294 . 0 0 "[ . 1]" 2
72 1 66 SER O 1 71 GLY H 1.800 . 2.300 2.111 1.818 2.316 0.016 5 0 "[ . 1]" 2
73 1 67 ALA O 1 70 ARG N 2.850 2.400 3.300 2.891 2.763 3.032 . 0 0 "[ . 1]" 2
74 1 67 ALA O 1 70 ARG H 1.800 . 2.300 2.001 1.863 2.186 . 0 0 "[ . 1]" 2
75 1 16 SER N 1 31 ARG O 2.850 2.400 3.300 2.806 2.540 3.167 . 0 0 "[ . 1]" 2
76 1 16 SER H 1 31 ARG O 1.800 . 2.300 1.989 1.612 2.321 0.021 10 0 "[ . 1]" 2
77 1 21 PRO O 1 29 ILE N 2.850 2.400 3.300 2.996 2.719 3.269 . 0 0 "[ . 1]" 2
78 1 21 PRO O 1 29 ILE H 1.800 . 2.300 2.058 1.756 2.288 . 0 0 "[ . 1]" 2
79 1 23 SER N 1 26 GLN O 2.850 2.400 3.300 2.759 2.561 3.258 . 0 0 "[ . 1]" 2
80 1 23 SER H 1 26 GLN O 1.800 . 2.300 1.839 1.623 2.309 0.009 2 0 "[ . 1]" 2
81 1 23 SER O 1 26 GLN N 2.850 2.400 3.300 3.029 2.918 3.173 . 0 0 "[ . 1]" 2
82 1 23 SER O 1 26 GLN H 1.800 . 2.300 2.313 2.308 2.323 0.023 6 0 "[ . 1]" 2
83 1 19 ARG N 1 104 ASP O 2.850 2.400 3.300 3.209 3.020 3.300 . 0 0 "[ . 1]" 2
84 1 19 ARG H 1 104 ASP O 1.800 . 2.300 2.282 2.093 2.336 0.036 4 0 "[ . 1]" 2
85 1 49 SER OG 1 51 GLU N 2.850 2.400 3.300 3.146 3.106 3.209 . 0 0 "[ . 1]" 2
86 1 49 SER OG 1 51 GLU H 1.800 . 2.300 2.295 2.263 2.327 0.027 3 0 "[ . 1]" 2
87 1 98 SER OG 1 110 ILE N 2.850 2.400 3.300 3.041 2.525 3.222 . 0 0 "[ . 1]" 2
88 1 98 SER OG 1 110 ILE H 1.800 . 2.300 2.203 1.819 2.332 0.032 10 0 "[ . 1]" 2
89 1 13 VAL O 1 107 ILE N 2.850 2.400 3.300 3.196 2.960 3.286 . 0 0 "[ . 1]" 2
90 1 13 VAL O 1 107 ILE H 1.800 . 2.300 2.250 2.025 2.331 0.031 2 0 "[ . 1]" 2
91 1 13 VAL N 1 107 ILE O 2.850 2.400 3.300 2.857 2.696 2.986 . 0 0 "[ . 1]" 2
92 1 13 VAL H 1 107 ILE O 1.800 . 2.300 1.996 1.784 2.217 . 0 0 "[ . 1]" 2
93 1 12 LEU O 1 63 ASP N 2.850 2.400 3.300 2.999 2.574 3.216 . 0 0 "[ . 1]" 2
94 1 12 LEU O 1 63 ASP H 1.800 . 2.300 2.061 1.692 2.257 . 0 0 "[ . 1]" 2
95 1 11 LEU O 1 109 ILE N 2.850 2.400 3.300 3.200 3.124 3.298 . 0 0 "[ . 1]" 2
96 1 11 LEU O 1 109 ILE H 1.800 . 2.300 2.322 2.263 2.375 0.075 10 0 "[ . 1]" 2
97 1 11 LEU N 1 109 ILE O 2.850 2.400 3.300 2.960 2.795 3.165 . 0 0 "[ . 1]" 2
98 1 11 LEU H 1 109 ILE O 1.800 . 2.300 2.118 1.943 2.337 0.037 10 0 "[ . 1]" 2
99 1 9 SER O 1 111 LEU N 2.850 2.400 3.300 2.737 2.533 2.985 . 0 0 "[ . 1]" 2
100 1 9 SER O 1 111 LEU H 1.800 . 2.300 1.903 1.761 2.257 . 0 0 "[ . 1]" 2
101 1 9 SER N 1 111 LEU O 2.850 2.400 3.300 2.929 2.777 3.208 . 0 0 "[ . 1]" 2
102 1 9 SER H 1 111 LEU O 1.800 . 2.300 1.998 1.885 2.276 . 0 0 "[ . 1]" 2
103 1 10 HIS N 1 71 GLY O 2.850 2.400 3.300 3.152 2.863 3.274 . 0 0 "[ . 1]" 2
104 1 10 HIS H 1 71 GLY O 1.800 . 2.300 2.223 1.925 2.316 0.016 5 0 "[ . 1]" 2
105 1 8 CYS O 1 73 LEU N 2.850 2.400 3.300 3.119 3.005 3.285 . 0 0 "[ . 1]" 2
106 1 8 CYS O 1 73 LEU H 1.800 . 2.300 2.259 2.118 2.319 0.019 5 0 "[ . 1]" 2
107 1 8 CYS N 1 74 GLY O 3.850 3.400 4.300 3.690 3.419 4.048 . 0 0 "[ . 1]" 2
108 1 8 CYS H 1 74 GLY O 2.800 2.400 3.300 2.789 2.484 3.126 . 0 0 "[ . 1]" 2
109 1 6 VAL O 1 76 PHE N 2.850 2.400 3.300 2.733 2.573 2.923 . 0 0 "[ . 1]" 2
110 1 6 VAL O 1 76 PHE H 1.800 . 2.300 1.813 1.655 2.017 . 0 0 "[ . 1]" 2
111 1 6 VAL N 1 76 PHE O 2.850 2.400 3.300 2.856 2.707 3.077 . 0 0 "[ . 1]" 2
112 1 6 VAL H 1 76 PHE O 1.800 . 2.300 2.065 1.861 2.273 . 0 0 "[ . 1]" 2
113 1 103 THR N 1 106 GLY O 2.850 2.400 3.300 2.595 2.544 2.742 . 0 0 "[ . 1]" 2
114 1 103 THR H 1 106 GLY O 1.800 . 2.300 1.637 1.584 1.784 . 0 0 "[ . 1]" 2
115 1 103 THR O 1 106 GLY N 2.850 2.400 3.300 2.723 2.587 2.790 . 0 0 "[ . 1]" 2
116 1 103 THR O 1 106 GLY H 1.800 . 2.300 2.319 2.304 2.329 0.029 2 0 "[ . 1]" 2
117 1 98 SER N 1 110 ILE O 2.850 2.400 3.300 2.657 2.547 2.851 . 0 0 "[ . 1]" 2
118 1 98 SER H 1 110 ILE O 1.800 . 2.300 1.722 1.605 1.941 . 0 0 "[ . 1]" 2
119 1 7 ARG O 1 114 GLU N 2.850 2.400 3.300 3.204 3.063 3.280 . 0 0 "[ . 1]" 2
120 1 7 ARG O 1 114 GLU H 1.800 . 2.300 2.286 2.194 2.320 0.020 7 0 "[ . 1]" 2
121 1 7 ARG O 1 113 THR N 2.850 2.400 3.300 2.725 2.604 2.873 . 0 0 "[ . 1]" 2
122 1 7 ARG O 1 113 THR H 1.800 . 2.300 1.789 1.662 1.936 . 0 0 "[ . 1]" 2
123 1 96 GLU O 1 112 ARG N 2.850 2.400 3.300 3.132 3.030 3.238 . 0 0 "[ . 1]" 2
124 1 96 GLU O 1 112 ARG H 1.800 . 2.300 2.271 2.132 2.351 0.051 8 0 "[ . 1]" 2
125 1 95 GLY N 1 112 ARG O 2.850 2.400 3.300 2.896 2.683 3.168 . 0 0 "[ . 1]" 2
126 1 95 GLY H 1 112 ARG O 1.800 . 2.300 2.016 1.775 2.295 . 0 0 "[ . 1]" 2
127 1 93 ARG O 1 96 GLU N 2.850 2.400 3.300 2.982 2.838 3.113 . 0 0 "[ . 1]" 2
128 1 93 ARG O 1 96 GLU H 1.800 . 2.300 2.228 1.923 2.324 0.024 4 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.542
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0042
_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 14 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 ARG 0.034 0.009 1 0 "[ . 1]"
1 20 ARG 0.020 0.010 4 0 "[ . 1]"
2 1 SO4 0.054 0.010 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 19 ARG NE 2 1 SO4 O4 2.950 2.500 3.400 3.004 2.601 3.248 . 0 0 "[ . 1]" 3
2 1 19 ARG HE 2 1 SO4 O4 1.800 . 2.300 2.294 2.275 2.309 0.009 1 0 "[ . 1]" 3
3 1 19 ARG NE 2 1 SO4 O2 3.000 2.550 3.450 3.212 3.100 3.344 . 0 0 "[ . 1]" 3
4 1 19 ARG HE 2 1 SO4 O2 2.000 . 2.500 2.418 2.256 2.507 0.007 1 0 "[ . 1]" 3
5 1 19 ARG NH2 2 1 SO4 O2 2.950 2.500 3.400 3.110 2.977 3.182 . 0 0 "[ . 1]" 3
6 1 19 ARG HH21 2 1 SO4 O2 1.800 . 2.300 2.280 2.246 2.302 0.002 4 0 "[ . 1]" 3
7 1 14 LYS NZ 2 1 SO4 O3 2.950 2.500 3.400 2.907 2.620 3.314 . 0 0 "[ . 1]" 3
8 1 14 LYS QZ 2 1 SO4 O3 1.800 . 2.300 2.133 2.005 2.268 . 0 0 "[ . 1]" 3
9 1 20 ARG HH11 2 1 SO4 O1 1.800 . 3.800 3.385 2.265 3.810 0.010 4 0 "[ . 1]" 3
10 1 20 ARG HH12 2 1 SO4 O3 1.800 . 4.800 3.986 3.027 4.801 0.001 8 0 "[ . 1]" 3
stop_
save_
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