NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655942 |
6xn9   |
30767 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xn9
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 389
_Distance_constraint_stats_list.Viol_count 328
_Distance_constraint_stats_list.Viol_total 194.308
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0081
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0296
_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 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.004 0.004 10 0 "[ . 1 . 2]"
1 4 PHE 0.351 0.041 13 0 "[ . 1 . 2]"
1 5 CYS 0.100 0.033 11 0 "[ . 1 . 2]"
1 6 TYR 5.586 0.124 19 0 "[ . 1 . 2]"
1 7 SER 1.952 0.093 2 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.559 0.108 13 0 "[ . 1 . 2]"
1 10 PHE 0.203 0.032 16 0 "[ . 1 . 2]"
1 11 CYS 0.173 0.022 13 0 "[ . 1 . 2]"
1 12 GLN 0.079 0.079 13 0 "[ . 1 . 2]"
1 13 ASN 1.530 0.124 19 0 "[ . 1 . 2]"
1 14 TYR 0.673 0.053 5 0 "[ . 1 . 2]"
1 15 ILE 0.016 0.006 8 0 "[ . 1 . 2]"
1 16 GLY 0.021 0.009 18 0 "[ . 1 . 2]"
1 17 SER 0.338 0.053 4 0 "[ . 1 . 2]"
1 18 ILE 0.454 0.053 4 0 "[ . 1 . 2]"
1 19 PRO 0.089 0.025 3 0 "[ . 1 . 2]"
1 20 ASP 0.036 0.011 14 0 "[ . 1 . 2]"
1 21 CYS 0.036 0.011 14 0 "[ . 1 . 2]"
1 22 CYS 0.089 0.053 18 0 "[ . 1 . 2]"
1 23 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.089 0.053 18 0 "[ . 1 . 2]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.508 0.074 19 0 "[ . 1 . 2]"
1 28 TYR 1.658 0.109 20 0 "[ . 1 . 2]"
1 29 SER 0.097 0.023 9 0 "[ . 1 . 2]"
1 30 PHE 0.085 0.021 7 0 "[ . 1 . 2]"
1 31 GLU 0.345 0.049 20 0 "[ . 1 . 2]"
1 32 LEU 0.549 0.052 7 0 "[ . 1 . 2]"
1 33 GLN 0.047 0.025 9 0 "[ . 1 . 2]"
1 34 PRO 0.047 0.025 9 0 "[ . 1 . 2]"
1 35 PRO 0.130 0.038 15 0 "[ . 1 . 2]"
1 36 PRO 0.153 0.029 16 0 "[ . 1 . 2]"
1 37 TRP 0.793 0.070 11 0 "[ . 1 . 2]"
1 38 GLU 0.771 0.070 11 0 "[ . 1 . 2]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 TYR 0.093 0.023 9 0 "[ . 1 . 2]"
1 41 GLN 0.211 0.120 12 0 "[ . 1 . 2]"
1 42 CYS 0.628 0.072 17 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 CYS HA 1 24 GLY H 4.000 . 4.000 3.220 2.824 4.053 0.053 18 0 "[ . 1 . 2]" 1
2 1 6 TYR HB2 1 13 ASN H 4.000 . 4.000 4.076 4.044 4.124 0.124 19 0 "[ . 1 . 2]" 1
3 1 7 SER H 1 13 ASN HB3 4.000 . 4.000 3.492 3.051 3.991 . 0 0 "[ . 1 . 2]" 1
4 1 7 SER H 1 13 ASN HB2 3.500 . 3.500 3.005 2.494 3.438 . 0 0 "[ . 1 . 2]" 1
5 1 6 TYR HD2 1 13 ASN H 4.000 . 4.000 2.869 2.372 3.229 . 0 0 "[ . 1 . 2]" 1
6 1 9 ARG HA 1 27 SER HG 3.500 . 3.500 2.044 1.690 2.522 . 0 0 "[ . 1 . 2]" 1
7 1 18 ILE MD 1 21 CYS HA 4.000 . 4.000 2.377 2.068 3.377 . 0 0 "[ . 1 . 2]" 1
8 1 9 ARG HA 1 9 ARG QD 3.780 . 3.780 2.999 1.897 3.888 0.108 13 0 "[ . 1 . 2]" 1
9 1 3 ALA H 1 3 ALA MB 3.300 . 3.300 2.287 2.236 2.355 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLU H 1 2 GLU QG 4.050 . 4.050 2.678 2.181 3.294 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU HA 1 3 ALA H 3.050 . 3.050 2.213 2.050 2.447 . 0 0 "[ . 1 . 2]" 1
12 1 2 GLU HB3 1 3 ALA H 4.870 . 4.870 3.050 2.320 3.841 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLU HB2 1 3 ALA H 4.870 . 4.870 4.009 3.662 4.394 . 0 0 "[ . 1 . 2]" 1
14 1 2 GLU QG 1 3 ALA H 5.500 . 5.500 4.290 3.745 4.760 . 0 0 "[ . 1 . 2]" 1
15 1 4 PHE H 1 4 PHE HB2 3.520 . 3.520 2.475 2.340 2.557 . 0 0 "[ . 1 . 2]" 1
16 1 3 ALA MB 1 4 PHE H 3.650 . 3.650 3.010 2.419 3.228 . 0 0 "[ . 1 . 2]" 1
17 1 3 ALA MB 1 29 SER H 4.120 . 4.120 3.720 2.987 4.124 0.004 10 0 "[ . 1 . 2]" 1
18 1 3 ALA MB 1 30 PHE QD 4.160 . 4.160 3.706 3.339 4.138 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS H 1 5 CYS HB3 3.800 . 3.800 3.630 3.569 3.677 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 5 CYS HB2 3.800 . 3.800 2.475 2.338 2.538 . 0 0 "[ . 1 . 2]" 1
21 1 4 PHE HB3 1 5 CYS H 4.430 . 4.430 3.340 3.118 3.561 . 0 0 "[ . 1 . 2]" 1
22 1 4 PHE HB2 1 5 CYS H 5.500 . 5.500 4.158 4.019 4.334 . 0 0 "[ . 1 . 2]" 1
23 1 4 PHE HA 1 5 CYS H 3.190 . 3.190 2.141 2.101 2.195 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS HA 1 6 TYR H 3.080 . 3.080 2.070 1.997 2.126 . 0 0 "[ . 1 . 2]" 1
25 1 28 TYR HB2 1 40 TYR QD 5.500 . 5.500 4.790 4.527 5.099 . 0 0 "[ . 1 . 2]" 1
26 1 7 SER H 1 7 SER HB2 4.180 . 4.180 2.995 2.334 3.549 . 0 0 "[ . 1 . 2]" 1
27 1 7 SER H 1 7 SER HB3 4.180 . 4.180 3.035 2.553 3.604 . 0 0 "[ . 1 . 2]" 1
28 1 6 TYR HA 1 7 SER H 3.150 . 3.150 2.077 2.016 2.191 . 0 0 "[ . 1 . 2]" 1
29 1 8 ASP H 1 8 ASP HB3 3.780 . 3.780 2.574 2.303 3.744 . 0 0 "[ . 1 . 2]" 1
30 1 8 ASP H 1 8 ASP HB2 3.780 . 3.780 2.970 2.587 3.510 . 0 0 "[ . 1 . 2]" 1
31 1 9 ARG H 1 9 ARG HG2 4.280 . 4.280 3.657 2.222 4.178 . 0 0 "[ . 1 . 2]" 1
32 1 9 ARG H 1 9 ARG HG3 4.280 . 4.280 3.440 2.321 4.079 . 0 0 "[ . 1 . 2]" 1
33 1 9 ARG H 1 9 ARG HB2 3.970 . 3.970 2.395 2.231 2.642 . 0 0 "[ . 1 . 2]" 1
34 1 8 ASP HA 1 9 ARG H 3.350 . 3.350 2.221 2.127 2.362 . 0 0 "[ . 1 . 2]" 1
35 1 7 SER H 1 8 ASP H 3.410 . 3.410 2.592 2.267 3.241 . 0 0 "[ . 1 . 2]" 1
36 1 10 PHE HA 1 10 PHE QE 4.620 . 4.620 4.598 4.382 4.652 0.032 16 0 "[ . 1 . 2]" 1
37 1 10 PHE HA 1 10 PHE QD 3.300 . 3.300 2.792 2.320 2.949 . 0 0 "[ . 1 . 2]" 1
38 1 9 ARG H 1 10 PHE H 3.570 . 3.570 2.624 2.500 2.829 . 0 0 "[ . 1 . 2]" 1
39 1 25 ARG HB2 1 25 ARG HE 5.500 . 5.500 3.409 2.011 4.648 . 0 0 "[ . 1 . 2]" 1
40 1 25 ARG HB3 1 25 ARG HE 5.500 . 5.500 3.266 1.907 4.490 . 0 0 "[ . 1 . 2]" 1
41 1 32 LEU HA 1 32 LEU MD1 4.010 . 4.010 3.481 2.052 3.872 . 0 0 "[ . 1 . 2]" 1
42 1 32 LEU HA 1 32 LEU MD2 4.010 . 4.010 2.210 1.953 3.063 . 0 0 "[ . 1 . 2]" 1
43 1 31 GLU H 1 31 GLU QG 4.360 . 4.360 3.509 2.422 4.247 . 0 0 "[ . 1 . 2]" 1
44 1 30 PHE HB3 1 31 GLU H 5.320 . 5.320 4.392 4.293 4.468 . 0 0 "[ . 1 . 2]" 1
45 1 30 PHE HB2 1 31 GLU H 5.320 . 5.320 3.839 3.624 4.058 . 0 0 "[ . 1 . 2]" 1
46 1 30 PHE HA 1 30 PHE QD 3.420 . 3.420 2.644 2.447 2.849 . 0 0 "[ . 1 . 2]" 1
47 1 30 PHE H 1 31 GLU H 3.450 . 3.450 2.333 2.090 2.545 . 0 0 "[ . 1 . 2]" 1
48 1 30 PHE H 1 30 PHE QD 4.660 . 4.660 2.924 2.651 3.155 . 0 0 "[ . 1 . 2]" 1
49 1 6 TYR HB3 1 6 TYR HD2 3.680 . 3.680 2.412 2.331 2.473 . 0 0 "[ . 1 . 2]" 1
50 1 28 TYR HB2 1 29 SER H 3.380 . 3.380 2.827 2.679 3.072 . 0 0 "[ . 1 . 2]" 1
51 1 28 TYR HB3 1 29 SER H 4.120 . 4.120 3.986 3.900 4.081 . 0 0 "[ . 1 . 2]" 1
52 1 28 TYR HA 1 29 SER H 3.230 . 3.230 2.185 2.118 2.248 . 0 0 "[ . 1 . 2]" 1
53 1 31 GLU HA 1 32 LEU H 3.210 . 3.210 2.303 2.198 2.457 . 0 0 "[ . 1 . 2]" 1
54 1 32 LEU HA 1 33 GLN H 3.110 . 3.110 2.078 1.992 2.389 . 0 0 "[ . 1 . 2]" 1
55 1 32 LEU H 1 32 LEU HG 4.120 . 4.120 3.008 2.501 4.130 0.010 2 0 "[ . 1 . 2]" 1
56 1 6 TYR HH 1 32 LEU MD2 5.500 . 5.500 3.430 2.787 4.768 . 0 0 "[ . 1 . 2]" 1
57 1 4 PHE QE 1 32 LEU MD2 4.860 . 4.860 2.879 1.853 3.193 . 0 0 "[ . 1 . 2]" 1
58 1 14 TYR QD 1 32 LEU MD2 5.500 . 5.500 3.780 2.976 5.550 0.050 2 0 "[ . 1 . 2]" 1
59 1 14 TYR QE 1 32 LEU MD2 5.160 . 5.160 3.170 2.470 5.012 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR HH 1 32 LEU MD1 5.500 . 5.500 5.113 3.370 5.552 0.052 7 0 "[ . 1 . 2]" 1
61 1 33 GLN HA 1 33 GLN HG3 4.150 . 4.150 3.148 2.531 3.768 . 0 0 "[ . 1 . 2]" 1
62 1 33 GLN HA 1 33 GLN HG2 4.150 . 4.150 2.751 2.428 3.738 . 0 0 "[ . 1 . 2]" 1
63 1 36 PRO HD2 1 37 TRP H 4.550 . 4.550 3.475 3.137 3.772 . 0 0 "[ . 1 . 2]" 1
64 1 37 TRP HB3 1 37 TRP HE3 4.160 . 4.160 2.508 2.438 2.634 . 0 0 "[ . 1 . 2]" 1
65 1 37 TRP HB2 1 37 TRP HE3 4.160 . 4.160 4.055 3.990 4.155 . 0 0 "[ . 1 . 2]" 1
66 1 36 PRO HD3 1 37 TRP H 4.550 . 4.550 4.312 4.103 4.519 . 0 0 "[ . 1 . 2]" 1
67 1 17 SER H 1 17 SER QB 3.280 . 3.280 3.104 2.976 3.198 . 0 0 "[ . 1 . 2]" 1
68 1 17 SER HA 1 18 ILE H 3.220 . 3.220 2.170 2.116 2.214 . 0 0 "[ . 1 . 2]" 1
69 1 17 SER QB 1 18 ILE H 5.000 . 5.000 3.146 2.958 3.210 . 0 0 "[ . 1 . 2]" 1
70 1 18 ILE HA 1 18 ILE MG 3.320 . 3.320 2.325 2.284 2.399 . 0 0 "[ . 1 . 2]" 1
71 1 18 ILE HA 1 19 PRO HD2 3.180 . 3.180 2.784 2.369 3.181 0.001 17 0 "[ . 1 . 2]" 1
72 1 16 GLY HA2 1 17 SER H 3.260 . 3.260 2.730 2.487 2.916 . 0 0 "[ . 1 . 2]" 1
73 1 16 GLY HA3 1 17 SER H 3.360 . 3.360 2.413 2.241 2.645 . 0 0 "[ . 1 . 2]" 1
74 1 15 ILE H 1 15 ILE HG12 4.360 . 4.360 2.139 1.996 2.203 . 0 0 "[ . 1 . 2]" 1
75 1 35 PRO HB3 1 37 TRP HZ2 5.180 . 5.180 3.515 3.134 3.814 . 0 0 "[ . 1 . 2]" 1
76 1 12 GLN H 1 12 GLN HB3 4.030 . 4.030 3.652 3.587 3.759 . 0 0 "[ . 1 . 2]" 1
77 1 12 GLN H 1 12 GLN HB2 4.030 . 4.030 2.490 2.381 2.612 . 0 0 "[ . 1 . 2]" 1
78 1 12 GLN H 1 12 GLN QG 3.630 . 3.630 2.524 2.239 2.895 . 0 0 "[ . 1 . 2]" 1
79 1 12 GLN HB3 1 13 ASN H 4.720 . 4.720 4.251 4.037 4.419 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLN HB2 1 13 ASN H 4.720 . 4.720 3.562 3.097 3.963 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLN QG 1 13 ASN H 5.500 . 5.500 4.441 4.209 4.613 . 0 0 "[ . 1 . 2]" 1
82 1 13 ASN HA 1 14 TYR H 2.880 . 2.880 2.176 2.079 2.282 . 0 0 "[ . 1 . 2]" 1
83 1 14 TYR HA 1 15 ILE H 3.200 . 3.200 2.162 2.081 2.199 . 0 0 "[ . 1 . 2]" 1
84 1 14 TYR H 1 14 TYR HB3 3.290 . 3.290 2.421 2.343 2.525 . 0 0 "[ . 1 . 2]" 1
85 1 14 TYR H 1 14 TYR HB2 3.340 . 3.340 2.615 2.529 2.713 . 0 0 "[ . 1 . 2]" 1
86 1 27 SER QB 1 28 TYR H 3.170 . 3.170 2.919 2.469 3.133 . 0 0 "[ . 1 . 2]" 1
87 1 27 SER HA 1 28 TYR H 3.250 . 3.250 2.322 2.208 2.454 . 0 0 "[ . 1 . 2]" 1
88 1 26 GLY HA2 1 27 SER H 3.510 . 3.510 2.419 2.049 3.016 . 0 0 "[ . 1 . 2]" 1
89 1 26 GLY HA3 1 27 SER H 3.510 . 3.510 2.589 2.186 3.129 . 0 0 "[ . 1 . 2]" 1
90 1 6 TYR HE1 1 28 TYR HA 4.130 . 4.130 3.808 3.507 4.137 0.007 14 0 "[ . 1 . 2]" 1
91 1 28 TYR QD 1 29 SER H 4.610 . 4.610 3.756 3.542 4.106 . 0 0 "[ . 1 . 2]" 1
92 1 28 TYR H 1 28 TYR QD 3.880 . 3.880 2.742 2.573 2.903 . 0 0 "[ . 1 . 2]" 1
93 1 6 TYR HE1 1 29 SER H 3.620 . 3.620 2.921 2.607 3.168 . 0 0 "[ . 1 . 2]" 1
94 1 6 TYR HE2 1 14 TYR H 4.630 . 4.630 4.018 3.531 4.352 . 0 0 "[ . 1 . 2]" 1
95 1 6 TYR HD2 1 14 TYR H 5.030 . 5.030 3.035 2.719 3.166 . 0 0 "[ . 1 . 2]" 1
96 1 4 PHE H 1 29 SER H 4.090 . 4.090 2.815 2.518 3.029 . 0 0 "[ . 1 . 2]" 1
97 1 28 TYR H 1 40 TYR H 4.470 . 4.470 2.963 2.703 3.145 . 0 0 "[ . 1 . 2]" 1
98 1 6 TYR H 1 27 SER H 4.240 . 4.240 2.790 2.376 3.047 . 0 0 "[ . 1 . 2]" 1
99 1 11 CYS H 1 12 GLN H 4.480 . 4.480 2.653 2.544 2.882 . 0 0 "[ . 1 . 2]" 1
100 1 10 PHE H 1 12 GLN H 4.690 . 4.690 3.385 2.957 4.091 . 0 0 "[ . 1 . 2]" 1
101 1 21 CYS H 1 22 CYS H 5.500 . 5.500 2.579 2.006 2.970 . 0 0 "[ . 1 . 2]" 1
102 1 22 CYS H 1 23 PHE H 5.500 . 5.500 2.686 2.399 2.943 . 0 0 "[ . 1 . 2]" 1
103 1 6 TYR H 1 6 TYR HD1 3.520 . 3.520 2.691 2.603 2.840 . 0 0 "[ . 1 . 2]" 1
104 1 4 PHE H 1 4 PHE QD 3.910 . 3.910 2.718 2.097 3.032 . 0 0 "[ . 1 . 2]" 1
105 1 14 TYR H 1 14 TYR QD 4.400 . 4.400 4.187 4.146 4.240 . 0 0 "[ . 1 . 2]" 1
106 1 40 TYR H 1 40 TYR QD 3.920 . 3.920 2.459 2.083 2.795 . 0 0 "[ . 1 . 2]" 1
107 1 6 TYR HD1 1 29 SER H 5.020 . 5.020 3.598 3.404 3.700 . 0 0 "[ . 1 . 2]" 1
108 1 5 CYS H 1 14 TYR QE 3.760 . 3.760 3.529 2.912 3.793 0.033 11 0 "[ . 1 . 2]" 1
109 1 6 TYR HE1 1 6 TYR HH 3.300 . 3.300 2.333 2.278 2.382 . 0 0 "[ . 1 . 2]" 1
110 1 37 TRP H 1 37 TRP HE3 3.320 . 3.320 2.764 2.318 3.134 . 0 0 "[ . 1 . 2]" 1
111 1 37 TRP H 1 38 GLU H 3.610 . 3.610 2.616 2.486 2.718 . 0 0 "[ . 1 . 2]" 1
112 1 28 TYR QD 1 30 PHE QE 3.790 . 3.790 3.724 3.387 3.811 0.021 7 0 "[ . 1 . 2]" 1
113 1 6 TYR H 1 28 TYR HA 4.650 . 4.650 3.278 3.125 3.408 . 0 0 "[ . 1 . 2]" 1
114 1 10 PHE H 1 11 CYS H 3.630 . 3.630 2.336 2.145 2.671 . 0 0 "[ . 1 . 2]" 1
115 1 6 TYR HB2 1 7 SER H 4.070 . 4.070 4.087 3.925 4.144 0.074 17 0 "[ . 1 . 2]" 1
116 1 14 TYR HA 1 14 TYR QD 3.190 . 3.190 2.716 2.352 2.951 . 0 0 "[ . 1 . 2]" 1
117 1 23 PHE H 1 23 PHE HB3 4.200 . 4.200 3.650 3.598 3.729 . 0 0 "[ . 1 . 2]" 1
118 1 23 PHE H 1 23 PHE HB2 4.200 . 4.200 2.447 2.352 2.571 . 0 0 "[ . 1 . 2]" 1
119 1 23 PHE HA 1 23 PHE QD 4.160 . 4.160 2.885 2.136 3.140 . 0 0 "[ . 1 . 2]" 1
120 1 5 CYS HA 1 28 TYR HA 3.570 . 3.570 2.623 2.409 2.931 . 0 0 "[ . 1 . 2]" 1
121 1 34 PRO HA 1 35 PRO HD2 3.260 . 3.260 2.586 2.301 2.923 . 0 0 "[ . 1 . 2]" 1
122 1 34 PRO HA 1 35 PRO HD3 3.280 . 3.280 2.512 2.140 2.808 . 0 0 "[ . 1 . 2]" 1
123 1 35 PRO HA 1 36 PRO HD2 3.790 . 3.790 2.218 2.050 2.613 . 0 0 "[ . 1 . 2]" 1
124 1 35 PRO HA 1 36 PRO HD3 3.790 . 3.790 2.571 2.208 2.718 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE HA 1 15 ILE MG 3.240 . 3.240 2.308 2.264 2.353 . 0 0 "[ . 1 . 2]" 1
126 1 40 TYR HA 1 41 GLN H 2.960 . 2.960 2.238 2.067 2.522 . 0 0 "[ . 1 . 2]" 1
127 1 41 GLN HA 1 42 CYS H 3.480 . 3.480 2.175 2.061 2.245 . 0 0 "[ . 1 . 2]" 1
128 1 9 ARG H 1 9 ARG HB3 3.970 . 3.970 3.594 3.513 3.724 . 0 0 "[ . 1 . 2]" 1
129 1 15 ILE H 1 15 ILE MG 4.640 . 4.640 2.803 2.640 3.040 . 0 0 "[ . 1 . 2]" 1
130 1 39 CYS HA 1 40 TYR QE 5.200 . 5.200 4.664 4.233 5.060 . 0 0 "[ . 1 . 2]" 1
131 1 15 ILE H 1 15 ILE MD 4.090 . 4.090 3.804 3.688 3.850 . 0 0 "[ . 1 . 2]" 1
132 1 15 ILE H 1 16 GLY H 3.460 . 3.460 2.123 2.013 2.223 . 0 0 "[ . 1 . 2]" 1
133 1 14 TYR QD 1 16 GLY H 3.860 . 3.860 3.412 3.229 3.734 . 0 0 "[ . 1 . 2]" 1
134 1 14 TYR QE 1 16 GLY H 4.240 . 4.240 3.592 3.404 3.986 . 0 0 "[ . 1 . 2]" 1
135 1 40 TYR H 1 41 GLN H 5.070 . 5.070 4.404 4.051 4.562 . 0 0 "[ . 1 . 2]" 1
136 1 26 GLY H 1 27 SER H 4.650 . 4.650 4.206 4.032 4.320 . 0 0 "[ . 1 . 2]" 1
137 1 32 LEU H 1 32 LEU HB3 3.930 . 3.930 3.604 3.570 3.657 . 0 0 "[ . 1 . 2]" 1
138 1 41 GLN HA 1 41 GLN HG2 4.040 . 4.040 2.902 2.492 3.811 . 0 0 "[ . 1 . 2]" 1
139 1 41 GLN HA 1 41 GLN HG3 4.040 . 4.040 3.200 2.521 3.818 . 0 0 "[ . 1 . 2]" 1
140 1 31 GLU QG 1 32 LEU H 4.100 . 4.100 3.160 2.344 4.149 0.049 20 0 "[ . 1 . 2]" 1
141 1 10 PHE H 1 10 PHE QD 4.000 . 4.000 2.700 2.415 3.098 . 0 0 "[ . 1 . 2]" 1
142 1 4 PHE QD 1 31 GLU H 4.390 . 4.390 2.735 2.240 3.824 . 0 0 "[ . 1 . 2]" 1
143 1 38 GLU HA 1 38 GLU HG2 4.230 . 4.230 2.765 2.351 3.018 . 0 0 "[ . 1 . 2]" 1
144 1 38 GLU HA 1 38 GLU HG3 4.230 . 4.230 3.565 2.985 3.759 . 0 0 "[ . 1 . 2]" 1
145 1 39 CYS H 1 39 CYS HB2 3.700 . 3.700 2.485 2.431 2.530 . 0 0 "[ . 1 . 2]" 1
146 1 39 CYS H 1 39 CYS HB3 3.700 . 3.700 3.649 3.617 3.679 . 0 0 "[ . 1 . 2]" 1
147 1 38 GLU H 1 39 CYS H 3.200 . 3.200 2.313 2.177 2.449 . 0 0 "[ . 1 . 2]" 1
148 1 27 SER HA 1 42 CYS H 3.820 . 3.820 3.001 2.308 3.711 . 0 0 "[ . 1 . 2]" 1
149 1 5 CYS H 1 17 SER HA 4.470 . 4.470 2.614 2.386 2.801 . 0 0 "[ . 1 . 2]" 1
150 1 4 PHE QD 1 30 PHE HA 3.900 . 3.900 2.723 2.239 3.182 . 0 0 "[ . 1 . 2]" 1
151 1 27 SER HA 1 28 TYR QD 4.090 . 4.090 3.617 3.202 3.835 . 0 0 "[ . 1 . 2]" 1
152 1 6 TYR HA 1 6 TYR HD2 3.970 . 3.970 3.150 2.965 3.370 . 0 0 "[ . 1 . 2]" 1
153 1 28 TYR QE 1 42 CYS HA 3.820 . 3.820 3.428 2.900 3.892 0.072 17 0 "[ . 1 . 2]" 1
154 1 6 TYR HE2 1 14 TYR HA 3.470 . 3.470 3.482 3.378 3.523 0.053 5 0 "[ . 1 . 2]" 1
155 1 29 SER HA 1 40 TYR QD 3.810 . 3.810 2.686 1.994 3.019 . 0 0 "[ . 1 . 2]" 1
156 1 29 SER HA 1 40 TYR QE 4.430 . 4.430 3.148 2.653 3.434 . 0 0 "[ . 1 . 2]" 1
157 1 11 CYS H 1 27 SER HG 3.890 . 3.890 3.808 3.477 3.912 0.022 13 0 "[ . 1 . 2]" 1
158 1 27 SER H 1 27 SER HG 3.640 . 3.640 2.876 2.463 3.372 . 0 0 "[ . 1 . 2]" 1
159 1 6 TYR HH 1 29 SER HG 3.620 . 3.620 2.399 2.137 2.774 . 0 0 "[ . 1 . 2]" 1
160 1 29 SER HG 1 31 GLU H 3.930 . 3.930 2.386 2.275 2.662 . 0 0 "[ . 1 . 2]" 1
161 1 6 TYR HH 1 29 SER HB3 5.480 . 5.480 4.646 4.323 5.057 . 0 0 "[ . 1 . 2]" 1
162 1 36 PRO HA 1 38 GLU H 5.500 . 5.500 4.014 3.864 4.222 . 0 0 "[ . 1 . 2]" 1
163 1 3 ALA HA 1 30 PHE QD 4.220 . 4.220 3.121 2.547 3.710 . 0 0 "[ . 1 . 2]" 1
164 1 4 PHE QE 1 31 GLU HA 3.360 . 3.360 2.899 2.639 3.401 0.041 13 0 "[ . 1 . 2]" 1
165 1 4 PHE HA 1 4 PHE QD 3.510 . 3.510 2.629 2.391 3.101 . 0 0 "[ . 1 . 2]" 1
166 1 14 TYR QE 1 16 GLY HA2 4.020 . 4.020 2.905 2.592 3.290 . 0 0 "[ . 1 . 2]" 1
167 1 6 TYR HE2 1 14 TYR HB2 3.050 . 3.050 2.199 1.970 2.377 . 0 0 "[ . 1 . 2]" 1
168 1 6 TYR HD1 1 28 TYR HB3 5.500 . 5.500 5.249 4.840 5.504 0.004 7 0 "[ . 1 . 2]" 1
169 1 6 TYR HE2 1 14 TYR HB3 4.320 . 4.320 3.927 3.654 4.129 . 0 0 "[ . 1 . 2]" 1
170 1 6 TYR HD2 1 11 CYS HA 4.090 . 4.090 3.719 3.370 4.006 . 0 0 "[ . 1 . 2]" 1
171 1 4 PHE HB3 1 14 TYR QD 3.960 . 3.960 2.794 2.310 3.255 . 0 0 "[ . 1 . 2]" 1
172 1 6 TYR HD1 1 11 CYS HA 4.610 . 4.610 3.756 3.523 4.107 . 0 0 "[ . 1 . 2]" 1
173 1 28 TYR QE 1 40 TYR HB2 4.100 . 4.100 2.992 2.909 3.113 . 0 0 "[ . 1 . 2]" 1
174 1 4 PHE HB3 1 29 SER H 5.300 . 5.300 4.407 3.962 4.712 . 0 0 "[ . 1 . 2]" 1
175 1 6 TYR HB2 1 28 TYR H 5.500 . 5.500 5.533 5.321 5.609 0.109 20 0 "[ . 1 . 2]" 1
176 1 6 TYR HB2 1 8 ASP H 4.230 . 4.230 3.636 3.026 4.175 . 0 0 "[ . 1 . 2]" 1
177 1 33 GLN H 1 34 PRO HD3 3.810 . 3.810 2.447 2.173 2.863 . 0 0 "[ . 1 . 2]" 1
178 1 33 GLN H 1 34 PRO HD2 3.810 . 3.810 3.605 3.297 3.835 0.025 9 0 "[ . 1 . 2]" 1
179 1 11 CYS H 1 27 SER QB 4.790 . 4.790 3.956 3.599 4.356 . 0 0 "[ . 1 . 2]" 1
180 1 4 PHE HB3 1 6 TYR HH 4.690 . 4.690 3.476 3.086 4.039 . 0 0 "[ . 1 . 2]" 1
181 1 6 TYR HH 1 34 PRO HD3 4.550 . 4.550 2.372 1.994 2.807 . 0 0 "[ . 1 . 2]" 1
182 1 4 PHE HB2 1 6 TYR HH 4.180 . 4.180 3.104 2.790 3.388 . 0 0 "[ . 1 . 2]" 1
183 1 6 TYR HH 1 32 LEU HA 3.960 . 3.960 2.243 2.134 2.525 . 0 0 "[ . 1 . 2]" 1
184 1 6 TYR HH 1 34 PRO HD2 4.550 . 4.550 3.598 3.108 4.052 . 0 0 "[ . 1 . 2]" 1
185 1 28 TYR QE 1 40 TYR HB3 4.100 . 4.100 3.436 3.124 3.688 . 0 0 "[ . 1 . 2]" 1
186 1 3 ALA MB 1 28 TYR QE 4.440 . 4.440 3.855 3.368 4.406 . 0 0 "[ . 1 . 2]" 1
187 1 18 ILE H 1 18 ILE HG12 4.040 . 4.040 2.478 2.285 2.641 . 0 0 "[ . 1 . 2]" 1
188 1 7 SER H 1 15 ILE MG 3.960 . 3.960 2.627 2.277 3.079 . 0 0 "[ . 1 . 2]" 1
189 1 7 SER H 1 15 ILE MD 4.340 . 4.340 3.459 2.970 3.971 . 0 0 "[ . 1 . 2]" 1
190 1 18 ILE H 1 18 ILE MG 4.010 . 4.010 3.379 3.265 3.476 . 0 0 "[ . 1 . 2]" 1
191 1 18 ILE H 1 18 ILE MD 4.220 . 4.220 4.053 3.910 4.169 . 0 0 "[ . 1 . 2]" 1
192 1 17 SER H 1 18 ILE MG 4.740 . 4.740 3.525 3.270 3.721 . 0 0 "[ . 1 . 2]" 1
193 1 17 SER H 1 18 ILE MD 5.400 . 5.400 5.408 5.295 5.453 0.053 4 0 "[ . 1 . 2]" 1
194 1 35 PRO HB2 1 37 TRP HZ2 5.180 . 5.180 3.518 3.082 4.115 . 0 0 "[ . 1 . 2]" 1
195 1 35 PRO HG2 1 37 TRP HE1 5.040 . 5.040 3.093 2.719 3.779 . 0 0 "[ . 1 . 2]" 1
196 1 35 PRO HG3 1 37 TRP HE1 5.040 . 5.040 3.583 3.058 4.506 . 0 0 "[ . 1 . 2]" 1
197 1 6 TYR HA 1 14 TYR HA 4.130 . 4.130 2.644 2.513 2.887 . 0 0 "[ . 1 . 2]" 1
198 1 6 TYR HH 1 29 SER HB2 5.480 . 5.480 4.458 4.175 4.766 . 0 0 "[ . 1 . 2]" 1
199 1 21 CYS H 1 21 CYS HB3 3.600 . 3.600 2.651 2.490 2.892 . 0 0 "[ . 1 . 2]" 1
200 1 20 ASP QB 1 21 CYS H 5.340 . 5.340 3.770 3.237 4.016 . 0 0 "[ . 1 . 2]" 1
201 1 6 TYR HB3 1 8 ASP H 5.500 . 5.500 3.012 2.517 3.323 . 0 0 "[ . 1 . 2]" 1
202 1 6 TYR HB3 1 27 SER H 4.960 . 4.960 4.703 4.413 4.912 . 0 0 "[ . 1 . 2]" 1
203 1 14 TYR HB2 1 15 ILE H 5.500 . 5.500 4.322 4.185 4.413 . 0 0 "[ . 1 . 2]" 1
204 1 14 TYR HB3 1 15 ILE H 5.480 . 5.480 4.298 4.218 4.369 . 0 0 "[ . 1 . 2]" 1
205 1 21 CYS H 1 21 CYS HB2 3.600 . 3.600 2.470 2.196 2.999 . 0 0 "[ . 1 . 2]" 1
206 1 37 TRP HD1 1 38 GLU HG3 3.790 . 3.790 3.608 2.594 3.860 0.070 11 0 "[ . 1 . 2]" 1
207 1 6 TYR HB3 1 11 CYS H 4.710 . 4.710 3.958 3.664 4.123 . 0 0 "[ . 1 . 2]" 1
208 1 6 TYR HB2 1 11 CYS H 5.500 . 5.500 3.872 3.663 4.109 . 0 0 "[ . 1 . 2]" 1
209 1 5 CYS HA 1 29 SER H 4.960 . 4.960 4.141 3.926 4.459 . 0 0 "[ . 1 . 2]" 1
210 1 6 TYR HD1 1 28 TYR HA 3.080 . 3.080 2.923 2.579 3.110 0.030 14 0 "[ . 1 . 2]" 1
211 1 28 TYR QD 1 42 CYS HA 4.370 . 4.370 4.341 3.973 4.431 0.061 18 0 "[ . 1 . 2]" 1
212 1 6 TYR HH 1 34 PRO QG 4.570 . 4.570 3.346 2.259 4.191 . 0 0 "[ . 1 . 2]" 1
213 1 6 TYR HB2 1 12 GLN H 5.500 . 5.500 4.841 4.592 5.229 . 0 0 "[ . 1 . 2]" 1
214 1 36 PRO HG2 1 37 TRP HE3 4.640 . 4.640 2.715 2.291 3.235 . 0 0 "[ . 1 . 2]" 1
215 1 15 ILE HB 1 15 ILE MD 3.510 . 3.510 2.455 2.428 2.472 . 0 0 "[ . 1 . 2]" 1
216 1 3 ALA MB 1 28 TYR HB2 3.560 . 3.560 2.044 1.907 2.334 . 0 0 "[ . 1 . 2]" 1
217 1 6 TYR HA 1 15 ILE H 3.780 . 3.780 2.876 2.614 3.163 . 0 0 "[ . 1 . 2]" 1
218 1 18 ILE MG 1 19 PRO HD3 3.870 . 3.870 3.468 3.100 3.786 . 0 0 "[ . 1 . 2]" 1
219 1 16 GLY HA3 1 18 ILE MG 4.470 . 4.470 4.280 3.863 4.479 0.009 18 0 "[ . 1 . 2]" 1
220 1 17 SER HA 1 18 ILE MG 5.250 . 5.250 4.023 3.893 4.180 . 0 0 "[ . 1 . 2]" 1
221 1 17 SER HA 1 18 ILE MD 5.500 . 5.500 4.958 4.801 5.189 . 0 0 "[ . 1 . 2]" 1
222 1 3 ALA H 1 4 PHE H 5.480 . 5.480 4.376 4.263 4.535 . 0 0 "[ . 1 . 2]" 1
223 1 23 PHE HA 1 23 PHE QE 4.970 . 4.970 4.585 4.367 4.682 . 0 0 "[ . 1 . 2]" 1
224 1 29 SER HA 1 31 GLU H 5.180 . 5.180 3.944 3.824 4.134 . 0 0 "[ . 1 . 2]" 1
225 1 32 LEU H 1 32 LEU HB2 3.930 . 3.930 2.395 2.328 2.465 . 0 0 "[ . 1 . 2]" 1
226 1 37 TRP H 1 37 TRP HD1 4.580 . 4.580 4.147 3.905 4.406 . 0 0 "[ . 1 . 2]" 1
227 1 4 PHE HB2 1 31 GLU H 4.860 . 4.860 3.994 3.227 4.560 . 0 0 "[ . 1 . 2]" 1
228 1 4 PHE HZ 1 31 GLU HA 4.820 . 4.820 4.709 4.139 4.852 0.032 4 0 "[ . 1 . 2]" 1
229 1 4 PHE HZ 1 30 PHE HA 5.500 . 5.500 5.204 4.874 5.496 . 0 0 "[ . 1 . 2]" 1
230 1 4 PHE QE 1 30 PHE HA 5.500 . 5.500 3.197 2.848 3.677 . 0 0 "[ . 1 . 2]" 1
231 1 4 PHE HB3 1 14 TYR QE 3.440 . 3.440 2.062 1.898 2.439 . 0 0 "[ . 1 . 2]" 1
232 1 14 TYR QE 1 17 SER HA 5.200 . 5.200 4.369 3.569 5.042 . 0 0 "[ . 1 . 2]" 1
233 1 4 PHE QD 1 17 SER QB 4.380 . 4.380 2.236 1.907 3.107 . 0 0 "[ . 1 . 2]" 1
234 1 27 SER HA 1 41 GLN HA 3.990 . 3.990 2.261 1.922 2.666 . 0 0 "[ . 1 . 2]" 1
235 1 28 TYR H 1 41 GLN HA 5.500 . 5.500 3.512 3.040 3.880 . 0 0 "[ . 1 . 2]" 1
236 1 27 SER QB 1 41 GLN HA 3.850 . 3.850 3.367 2.460 3.896 0.046 16 0 "[ . 1 . 2]" 1
237 1 6 TYR HB2 1 27 SER HG 4.190 . 4.190 3.430 3.259 3.577 . 0 0 "[ . 1 . 2]" 1
238 1 6 TYR HB3 1 27 SER HG 4.590 . 4.590 4.561 4.407 4.664 0.074 19 0 "[ . 1 . 2]" 1
239 1 18 ILE HB 1 19 PRO HD3 3.620 . 3.620 3.359 2.897 3.645 0.025 3 0 "[ . 1 . 2]" 1
240 1 29 SER HB3 1 34 PRO QG 4.080 . 4.080 2.740 2.471 3.116 . 0 0 "[ . 1 . 2]" 1
241 1 15 ILE HA 1 15 ILE MD 4.300 . 4.300 4.212 4.195 4.226 . 0 0 "[ . 1 . 2]" 1
242 1 6 TYR HE1 1 34 PRO QG 5.500 . 5.500 3.699 2.772 4.337 . 0 0 "[ . 1 . 2]" 1
243 1 31 GLU HB3 1 32 LEU H 4.600 . 4.600 3.433 2.293 4.008 . 0 0 "[ . 1 . 2]" 1
244 1 31 GLU HB2 1 32 LEU H 4.600 . 4.600 3.726 2.448 4.158 . 0 0 "[ . 1 . 2]" 1
245 1 6 TYR HB3 1 7 SER H 4.200 . 4.200 3.324 2.998 3.498 . 0 0 "[ . 1 . 2]" 1
246 1 18 ILE H 1 18 ILE HG13 4.040 . 4.040 3.000 2.887 3.082 . 0 0 "[ . 1 . 2]" 1
247 1 15 ILE H 1 15 ILE HG13 4.360 . 4.360 2.964 2.853 3.087 . 0 0 "[ . 1 . 2]" 1
248 1 3 ALA MB 1 30 PHE QE 3.760 . 3.760 2.787 2.222 3.678 . 0 0 "[ . 1 . 2]" 1
249 1 6 TYR H 1 6 TYR HB2 4.200 . 4.200 2.732 2.586 2.904 . 0 0 "[ . 1 . 2]" 1
250 1 6 TYR HB2 1 6 TYR HD1 3.550 . 3.550 2.491 2.416 2.637 . 0 0 "[ . 1 . 2]" 1
251 1 6 TYR HB2 1 6 TYR HE1 4.900 . 4.900 4.695 4.636 4.791 . 0 0 "[ . 1 . 2]" 1
252 1 4 PHE QD 1 32 LEU MD2 5.090 . 5.090 2.846 2.148 3.537 . 0 0 "[ . 1 . 2]" 1
253 1 4 PHE QE 1 32 LEU MD1 4.860 . 4.860 3.556 2.381 4.226 . 0 0 "[ . 1 . 2]" 1
254 1 4 PHE QD 1 32 LEU MD1 5.090 . 5.090 4.103 2.035 5.001 . 0 0 "[ . 1 . 2]" 1
255 1 18 ILE HA 1 19 PRO HD3 3.180 . 3.180 2.112 1.925 2.432 . 0 0 "[ . 1 . 2]" 1
256 1 27 SER H 1 27 SER QB 3.780 . 3.780 2.584 2.498 2.704 . 0 0 "[ . 1 . 2]" 1
257 1 4 PHE HA 1 14 TYR QE 3.420 . 3.420 3.005 2.410 3.447 0.027 14 0 "[ . 1 . 2]" 1
258 1 4 PHE QD 1 14 TYR QE 3.700 . 3.700 2.132 1.903 2.593 . 0 0 "[ . 1 . 2]" 1
259 1 40 TYR HA 1 40 TYR QE 5.200 . 5.200 4.755 4.592 4.864 . 0 0 "[ . 1 . 2]" 1
260 1 40 TYR HA 1 40 TYR QD 3.890 . 3.890 2.903 2.639 3.110 . 0 0 "[ . 1 . 2]" 1
261 1 4 PHE QD 1 31 GLU HA 4.110 . 4.110 3.674 3.421 4.060 . 0 0 "[ . 1 . 2]" 1
262 1 5 CYS HA 1 6 TYR HD1 4.120 . 4.120 3.549 3.407 3.794 . 0 0 "[ . 1 . 2]" 1
263 1 6 TYR HD2 1 14 TYR HB2 4.290 . 4.290 2.916 2.701 3.128 . 0 0 "[ . 1 . 2]" 1
264 1 4 PHE HB3 1 6 TYR HE1 4.000 . 4.000 3.328 2.801 3.958 . 0 0 "[ . 1 . 2]" 1
265 1 4 PHE HB2 1 29 SER H 4.730 . 4.730 2.959 2.624 3.217 . 0 0 "[ . 1 . 2]" 1
266 1 37 TRP HD1 1 38 GLU HG2 3.790 . 3.790 2.486 2.205 3.400 . 0 0 "[ . 1 . 2]" 1
267 1 3 ALA MB 1 28 TYR QD 3.440 . 3.440 2.397 2.014 2.899 . 0 0 "[ . 1 . 2]" 1
268 1 27 SER QB 1 40 TYR H 4.910 . 4.910 4.091 3.529 4.469 . 0 0 "[ . 1 . 2]" 1
269 1 6 TYR HB2 1 27 SER H 4.600 . 4.600 3.434 3.041 3.759 . 0 0 "[ . 1 . 2]" 1
270 1 6 TYR HD2 1 14 TYR HA 3.520 . 3.520 2.493 2.254 2.690 . 0 0 "[ . 1 . 2]" 1
271 1 36 PRO HG3 1 37 TRP HE3 4.640 . 4.640 4.343 3.998 4.669 0.029 16 0 "[ . 1 . 2]" 1
272 1 18 ILE MG 1 19 PRO HD2 3.870 . 3.870 3.242 2.760 3.696 . 0 0 "[ . 1 . 2]" 1
273 1 27 SER HA 1 28 TYR QE 5.500 . 5.500 5.212 4.751 5.468 . 0 0 "[ . 1 . 2]" 1
274 1 18 ILE HB 1 19 PRO HD2 3.620 . 3.620 2.426 2.184 3.011 . 0 0 "[ . 1 . 2]" 1
275 1 14 TYR QE 1 32 LEU MD1 5.160 . 5.160 4.278 2.834 4.920 . 0 0 "[ . 1 . 2]" 1
276 1 14 TYR QD 1 32 LEU MD1 5.500 . 5.500 4.879 3.223 5.506 0.006 7 0 "[ . 1 . 2]" 1
277 1 4 PHE QE 1 32 LEU QB 5.110 . 5.110 4.906 4.292 5.126 0.016 2 0 "[ . 1 . 2]" 1
278 1 6 TYR HE1 1 11 CYS HA 5.500 . 5.500 5.042 4.722 5.377 . 0 0 "[ . 1 . 2]" 1
279 1 28 TYR QD 1 29 SER HA 5.330 . 5.330 3.625 3.339 3.879 . 0 0 "[ . 1 . 2]" 1
280 1 29 SER HB2 1 34 PRO QG 4.080 . 4.080 2.556 2.282 3.288 . 0 0 "[ . 1 . 2]" 1
281 1 3 ALA MB 1 28 TYR HB3 4.450 . 4.450 3.242 3.045 3.721 . 0 0 "[ . 1 . 2]" 1
282 1 39 CYS HA 1 40 TYR H 3.170 . 3.170 2.147 2.050 2.305 . 0 0 "[ . 1 . 2]" 1
283 1 5 CYS HA 1 6 TYR HE1 5.500 . 5.500 4.759 4.576 5.037 . 0 0 "[ . 1 . 2]" 1
284 1 30 PHE QD 1 40 TYR QE 3.810 . 3.810 2.457 2.148 2.949 . 0 0 "[ . 1 . 2]" 1
285 1 30 PHE QD 1 40 TYR QD 4.960 . 4.960 4.254 3.788 4.658 . 0 0 "[ . 1 . 2]" 1
286 1 28 TYR QE 1 30 PHE QE 3.600 . 3.600 3.050 2.413 3.616 0.016 1 0 "[ . 1 . 2]" 1
287 1 6 TYR HB3 1 6 TYR HE2 4.670 . 4.670 4.657 4.592 4.695 0.025 20 0 "[ . 1 . 2]" 1
288 1 15 ILE MD 1 15 ILE MG 3.320 . 3.320 1.966 1.931 2.002 . 0 0 "[ . 1 . 2]" 1
289 1 2 GLU H 1 2 GLU QB 3.500 . 3.500 2.494 2.283 2.758 . 0 0 "[ . 1 . 2]" 1
290 1 2 GLU QB 1 3 ALA H 4.060 . 4.060 2.954 2.296 3.596 . 0 0 "[ . 1 . 2]" 1
291 1 4 PHE QE 1 32 LEU QD 4.100 . 4.100 2.745 1.792 3.036 . 0 0 "[ . 1 . 2]" 1
292 1 5 CYS QB 1 6 TYR H 4.260 . 4.260 3.113 3.007 3.253 . 0 0 "[ . 1 . 2]" 1
293 1 5 CYS QB 1 15 ILE QG 4.160 . 4.160 2.219 2.056 2.440 . 0 0 "[ . 1 . 2]" 1
294 1 5 CYS QB 1 15 ILE MD 4.160 . 4.160 2.372 2.148 2.651 . 0 0 "[ . 1 . 2]" 1
295 1 5 CYS QB 1 18 ILE QG 4.850 . 4.850 3.366 2.889 3.769 . 0 0 "[ . 1 . 2]" 1
296 1 5 CYS QB 1 18 ILE MD 4.060 . 4.060 3.665 3.020 4.064 0.004 16 0 "[ . 1 . 2]" 1
297 1 6 TYR HA 1 7 SER QB 4.180 . 4.180 4.245 4.216 4.273 0.093 2 0 "[ . 1 . 2]" 1
298 1 6 TYR HE1 1 11 CYS QB 5.340 . 5.340 4.430 4.157 5.057 . 0 0 "[ . 1 . 2]" 1
299 1 6 TYR HE1 1 29 SER QB 4.030 . 4.030 3.240 3.079 3.408 . 0 0 "[ . 1 . 2]" 1
300 1 6 TYR HE2 1 11 CYS QB 5.340 . 5.340 4.500 4.041 4.982 . 0 0 "[ . 1 . 2]" 1
301 1 6 TYR HD2 1 11 CYS QB 5.340 . 5.340 4.383 3.980 5.010 . 0 0 "[ . 1 . 2]" 1
302 1 6 TYR HH 1 29 SER QB 4.810 . 4.810 4.049 3.781 4.362 . 0 0 "[ . 1 . 2]" 1
303 1 6 TYR HH 1 32 LEU QD 4.820 . 4.820 3.173 2.778 3.624 . 0 0 "[ . 1 . 2]" 1
304 1 6 TYR HH 1 34 PRO QD 3.730 . 3.730 2.337 1.972 2.758 . 0 0 "[ . 1 . 2]" 1
305 1 7 SER H 1 7 SER QB 3.510 . 3.510 2.458 2.304 2.620 . 0 0 "[ . 1 . 2]" 1
306 1 7 SER QB 1 15 ILE MG 3.490 . 3.490 2.528 1.952 3.489 . 0 0 "[ . 1 . 2]" 1
307 1 7 SER QB 1 15 ILE MD 3.690 . 3.690 2.827 1.990 3.696 0.006 8 0 "[ . 1 . 2]" 1
308 1 8 ASP H 1 8 ASP QB 3.270 . 3.270 2.393 2.185 2.824 . 0 0 "[ . 1 . 2]" 1
309 1 8 ASP QB 1 10 PHE H 4.220 . 4.220 3.353 2.327 3.512 . 0 0 "[ . 1 . 2]" 1
310 1 8 ASP QB 1 10 PHE QD 4.680 . 4.680 4.335 2.866 4.615 . 0 0 "[ . 1 . 2]" 1
311 1 8 ASP QB 1 11 CYS H 5.210 . 5.210 3.622 3.388 4.176 . 0 0 "[ . 1 . 2]" 1
312 1 8 ASP QB 1 13 ASN QD 4.240 . 4.240 2.965 1.837 4.079 . 0 0 "[ . 1 . 2]" 1
313 1 9 ARG H 1 9 ARG QB 3.230 . 3.230 2.361 2.208 2.590 . 0 0 "[ . 1 . 2]" 1
314 1 9 ARG H 1 9 ARG QG 3.620 . 3.620 3.016 2.205 3.632 0.012 16 0 "[ . 1 . 2]" 1
315 1 9 ARG HA 1 9 ARG QG 3.630 . 3.630 2.501 2.205 3.118 . 0 0 "[ . 1 . 2]" 1
316 1 9 ARG QB 1 9 ARG HE 4.430 . 4.430 3.341 1.918 4.043 . 0 0 "[ . 1 . 2]" 1
317 1 9 ARG QB 1 10 PHE QD 4.160 . 4.160 3.795 3.372 4.183 0.023 12 0 "[ . 1 . 2]" 1
318 1 9 ARG QB 1 10 PHE QE 4.490 . 4.490 3.920 3.319 4.499 0.009 8 0 "[ . 1 . 2]" 1
319 1 9 ARG HE 1 9 ARG QG 3.530 . 3.530 2.314 2.145 2.679 . 0 0 "[ . 1 . 2]" 1
320 1 10 PHE H 1 10 PHE QB 3.310 . 3.310 2.462 2.389 2.553 . 0 0 "[ . 1 . 2]" 1
321 1 12 GLN H 1 12 GLN QB 3.250 . 3.250 2.451 2.348 2.566 . 0 0 "[ . 1 . 2]" 1
322 1 12 GLN H 1 12 GLN QE 4.840 . 4.840 4.136 3.246 4.919 0.079 13 0 "[ . 1 . 2]" 1
323 1 12 GLN HA 1 12 GLN QE 4.990 . 4.990 4.043 2.492 4.794 . 0 0 "[ . 1 . 2]" 1
324 1 12 GLN QB 1 13 ASN H 3.860 . 3.860 3.386 3.003 3.695 . 0 0 "[ . 1 . 2]" 1
325 1 13 ASN H 1 13 ASN QB 3.320 . 3.320 2.687 2.513 2.784 . 0 0 "[ . 1 . 2]" 1
326 1 13 ASN QB 1 14 TYR H 4.040 . 4.040 3.709 3.547 3.788 . 0 0 "[ . 1 . 2]" 1
327 1 14 TYR QD 1 32 LEU QD 4.260 . 4.260 3.310 2.938 3.579 . 0 0 "[ . 1 . 2]" 1
328 1 14 TYR QE 1 32 LEU QD 4.030 . 4.030 2.783 2.461 3.140 . 0 0 "[ . 1 . 2]" 1
329 1 15 ILE H 1 15 ILE QG 3.700 . 3.700 2.092 1.964 2.144 . 0 0 "[ . 1 . 2]" 1
330 1 18 ILE HB 1 19 PRO QD 3.010 . 3.010 2.364 2.137 2.861 . 0 0 "[ . 1 . 2]" 1
331 1 20 ASP QB 1 21 CYS QB 5.340 . 5.340 5.110 4.903 5.351 0.011 14 0 "[ . 1 . 2]" 1
332 1 23 PHE H 1 23 PHE QB 3.550 . 3.550 2.412 2.323 2.528 . 0 0 "[ . 1 . 2]" 1
333 1 23 PHE QB 1 24 GLY H 4.100 . 4.100 3.497 2.970 3.870 . 0 0 "[ . 1 . 2]" 1
334 1 25 ARG QB 1 26 GLY H 4.450 . 4.450 3.344 2.837 3.905 . 0 0 "[ . 1 . 2]" 1
335 1 26 GLY QA 1 27 SER H 2.940 . 2.940 2.143 2.003 2.231 . 0 0 "[ . 1 . 2]" 1
336 1 28 TYR H 1 40 TYR QB 4.840 . 4.840 3.352 2.868 3.632 . 0 0 "[ . 1 . 2]" 1
337 1 28 TYR QD 1 40 TYR QB 4.030 . 4.030 3.274 3.024 3.452 . 0 0 "[ . 1 . 2]" 1
338 1 28 TYR QD 1 42 CYS QB 4.250 . 4.250 4.079 3.711 4.258 0.008 20 0 "[ . 1 . 2]" 1
339 1 28 TYR QE 1 40 TYR QB 3.560 . 3.560 2.811 2.711 2.904 . 0 0 "[ . 1 . 2]" 1
340 1 29 SER QB 1 30 PHE H 3.720 . 3.720 2.367 2.294 2.467 . 0 0 "[ . 1 . 2]" 1
341 1 29 SER QB 1 31 GLU H 3.820 . 3.820 2.440 2.309 2.740 . 0 0 "[ . 1 . 2]" 1
342 1 29 SER QB 1 34 PRO QG 3.580 . 3.580 2.335 2.127 2.845 . 0 0 "[ . 1 . 2]" 1
343 1 29 SER QB 1 40 TYR QD 4.320 . 4.320 4.124 3.440 4.342 0.022 4 0 "[ . 1 . 2]" 1
344 1 29 SER QB 1 40 TYR QE 4.550 . 4.550 4.276 3.570 4.573 0.023 9 0 "[ . 1 . 2]" 1
345 1 30 PHE H 1 30 PHE QB 3.520 . 3.520 2.488 2.433 2.535 . 0 0 "[ . 1 . 2]" 1
346 1 32 LEU H 1 32 LEU QB 3.190 . 3.190 2.363 2.300 2.428 . 0 0 "[ . 1 . 2]" 1
347 1 32 LEU HA 1 32 LEU QD 3.270 . 3.270 2.014 1.947 2.081 . 0 0 "[ . 1 . 2]" 1
348 1 32 LEU QB 1 32 LEU QD 2.830 . 2.830 1.954 1.903 2.081 . 0 0 "[ . 1 . 2]" 1
349 1 32 LEU QB 1 33 GLN H 3.840 . 3.840 3.037 2.397 3.352 . 0 0 "[ . 1 . 2]" 1
350 1 32 LEU QD 1 33 GLN H 5.190 . 5.190 3.256 2.976 3.498 . 0 0 "[ . 1 . 2]" 1
351 1 33 GLN H 1 33 GLN QG 4.360 . 4.360 2.713 2.469 3.387 . 0 0 "[ . 1 . 2]" 1
352 1 33 GLN H 1 34 PRO QD 3.340 . 3.340 2.401 2.158 2.775 . 0 0 "[ . 1 . 2]" 1
353 1 33 GLN HA 1 33 GLN QG 3.540 . 3.540 2.523 2.325 3.014 . 0 0 "[ . 1 . 2]" 1
354 1 33 GLN HA 1 33 GLN QE 5.340 . 5.340 4.270 3.413 4.908 . 0 0 "[ . 1 . 2]" 1
355 1 33 GLN HA 1 34 PRO QD 3.150 . 3.150 2.286 2.122 2.498 . 0 0 "[ . 1 . 2]" 1
356 1 33 GLN QB 1 34 PRO QD 4.740 . 4.740 3.830 3.753 3.883 . 0 0 "[ . 1 . 2]" 1
357 1 34 PRO QB 1 35 PRO HD2 3.630 . 3.630 2.251 2.024 2.877 . 0 0 "[ . 1 . 2]" 1
358 1 34 PRO QB 1 35 PRO HD3 4.380 . 4.380 3.422 3.119 3.778 . 0 0 "[ . 1 . 2]" 1
359 1 34 PRO QB 1 38 GLU QB 3.960 . 3.960 2.134 1.890 2.783 . 0 0 "[ . 1 . 2]" 1
360 1 35 PRO HA 1 36 PRO QD 2.980 . 2.980 2.079 1.950 2.154 . 0 0 "[ . 1 . 2]" 1
361 1 35 PRO QB 1 36 PRO QD 3.570 . 3.570 2.414 2.300 2.601 . 0 0 "[ . 1 . 2]" 1
362 1 35 PRO QB 1 37 TRP H 4.080 . 4.080 2.992 2.661 3.290 . 0 0 "[ . 1 . 2]" 1
363 1 35 PRO QB 1 37 TRP HD1 5.340 . 5.340 4.300 3.378 4.954 . 0 0 "[ . 1 . 2]" 1
364 1 35 PRO QB 1 37 TRP HZ3 5.340 . 5.340 4.110 3.473 4.649 . 0 0 "[ . 1 . 2]" 1
365 1 35 PRO QB 1 37 TRP HH2 5.340 . 5.340 3.587 3.164 3.989 . 0 0 "[ . 1 . 2]" 1
366 1 35 PRO QG 1 37 TRP HD1 5.240 . 5.240 3.889 3.446 4.489 . 0 0 "[ . 1 . 2]" 1
367 1 35 PRO QG 1 37 TRP HE1 4.330 . 4.330 2.896 2.543 3.389 . 0 0 "[ . 1 . 2]" 1
368 1 35 PRO QG 1 37 TRP HZ2 5.250 . 5.250 3.330 2.968 3.932 . 0 0 "[ . 1 . 2]" 1
369 1 35 PRO QG 1 38 GLU H 4.690 . 4.690 3.646 3.021 4.546 . 0 0 "[ . 1 . 2]" 1
370 1 35 PRO QG 1 38 GLU HA 5.350 . 5.350 4.877 4.542 5.388 0.038 15 0 "[ . 1 . 2]" 1
371 1 35 PRO HD2 1 38 GLU QB 4.030 . 4.030 2.759 2.167 3.330 . 0 0 "[ . 1 . 2]" 1
372 1 35 PRO HD2 1 38 GLU QG 3.890 . 3.890 2.607 1.999 3.677 . 0 0 "[ . 1 . 2]" 1
373 1 36 PRO QG 1 37 TRP H 3.870 . 3.870 2.880 2.521 3.748 . 0 0 "[ . 1 . 2]" 1
374 1 36 PRO QG 1 37 TRP HE3 3.980 . 3.980 2.688 2.278 3.178 . 0 0 "[ . 1 . 2]" 1
375 1 36 PRO QD 1 37 TRP HE3 4.570 . 4.570 4.058 3.429 4.392 . 0 0 "[ . 1 . 2]" 1
376 1 36 PRO QD 1 37 TRP HZ3 4.020 . 4.020 3.814 2.846 4.043 0.023 9 0 "[ . 1 . 2]" 1
377 1 37 TRP H 1 37 TRP QB 3.580 . 3.580 2.723 2.659 2.819 . 0 0 "[ . 1 . 2]" 1
378 1 37 TRP QB 1 37 TRP HD1 3.300 . 3.300 2.695 2.593 2.743 . 0 0 "[ . 1 . 2]" 1
379 1 37 TRP QB 1 37 TRP HE3 3.420 . 3.420 2.485 2.417 2.606 . 0 0 "[ . 1 . 2]" 1
380 1 37 TRP HD1 1 38 GLU QG 3.150 . 3.150 2.335 2.192 2.676 . 0 0 "[ . 1 . 2]" 1
381 1 37 TRP HE1 1 38 GLU QG 4.550 . 4.550 2.959 2.724 3.582 . 0 0 "[ . 1 . 2]" 1
382 1 38 GLU H 1 38 GLU QB 3.520 . 3.520 2.354 2.233 2.513 . 0 0 "[ . 1 . 2]" 1
383 1 38 GLU H 1 38 GLU QG 4.270 . 4.270 2.660 2.392 2.918 . 0 0 "[ . 1 . 2]" 1
384 1 38 GLU HA 1 38 GLU QG 3.680 . 3.680 2.675 2.278 2.890 . 0 0 "[ . 1 . 2]" 1
385 1 39 CYS H 1 39 CYS QB 3.160 . 3.160 2.446 2.397 2.487 . 0 0 "[ . 1 . 2]" 1
386 1 40 TYR H 1 40 TYR QB 3.450 . 3.450 2.490 2.406 2.624 . 0 0 "[ . 1 . 2]" 1
387 1 41 GLN H 1 41 GLN QB 3.410 . 3.410 2.530 2.054 3.042 . 0 0 "[ . 1 . 2]" 1
388 1 41 GLN H 1 41 GLN QG 3.650 . 3.650 2.564 1.996 3.770 0.120 12 0 "[ . 1 . 2]" 1
389 1 41 GLN HA 1 41 GLN QG 3.530 . 3.530 2.648 2.349 3.386 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 16.082
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0237
_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 4 PHE 0.019 0.011 17 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 TYR 0.100 0.052 20 0 "[ . 1 . 2]"
1 8 ASP 0.679 0.042 9 0 "[ . 1 . 2]"
1 11 CYS 0.488 0.042 9 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.191 0.035 17 0 "[ . 1 . 2]"
1 28 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 SER 0.025 0.011 17 0 "[ . 1 . 2]"
1 31 GLU 0.106 0.052 20 0 "[ . 1 . 2]"
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 PHE H 1 29 SER O 2.300 . 2.300 1.827 1.745 2.006 . 0 0 "[ . 1 . 2]" 2
2 1 4 PHE N 1 29 SER O 3.300 . 3.300 2.784 2.701 2.927 . 0 0 "[ . 1 . 2]" 2
3 1 4 PHE O 1 29 SER H 2.300 . 2.300 2.112 1.998 2.311 0.011 17 0 "[ . 1 . 2]" 2
4 1 4 PHE O 1 29 SER N 3.300 . 3.300 3.009 2.860 3.192 . 0 0 "[ . 1 . 2]" 2
5 1 6 TYR H 1 27 SER O 2.300 . 2.300 1.756 1.710 1.885 . 0 0 "[ . 1 . 2]" 2
6 1 6 TYR N 1 27 SER O 3.300 . 3.300 2.727 2.663 2.863 . 0 0 "[ . 1 . 2]" 2
7 1 6 TYR O 1 27 SER H 2.300 . 2.300 1.739 1.659 1.836 . 0 0 "[ . 1 . 2]" 2
8 1 6 TYR O 1 27 SER N 3.300 . 3.300 2.692 2.627 2.818 . 0 0 "[ . 1 . 2]" 2
9 1 28 TYR O 1 40 TYR H 2.300 . 2.300 1.779 1.705 1.889 . 0 0 "[ . 1 . 2]" 2
10 1 28 TYR O 1 40 TYR N 3.300 . 3.300 2.718 2.668 2.799 . 0 0 "[ . 1 . 2]" 2
11 1 28 TYR H 1 40 TYR O 2.300 . 2.300 1.812 1.684 1.914 . 0 0 "[ . 1 . 2]" 2
12 1 28 TYR N 1 40 TYR O 3.300 . 3.300 2.772 2.664 2.875 . 0 0 "[ . 1 . 2]" 2
13 1 5 CYS H 1 16 GLY O 2.300 . 2.300 1.786 1.746 1.832 . 0 0 "[ . 1 . 2]" 2
14 1 5 CYS N 1 16 GLY O 3.300 . 3.300 2.746 2.698 2.799 . 0 0 "[ . 1 . 2]" 2
15 1 8 ASP O 1 11 CYS H 2.300 . 2.300 2.308 2.117 2.342 0.042 9 0 "[ . 1 . 2]" 2
16 1 8 ASP O 1 11 CYS N 3.300 . 3.300 3.214 2.986 3.269 . 0 0 "[ . 1 . 2]" 2
17 1 6 TYR HH 1 31 GLU O 2.300 . 2.300 2.104 1.837 2.352 0.052 20 0 "[ . 1 . 2]" 2
18 1 6 TYR OH 1 31 GLU O 3.300 . 3.300 2.965 2.689 3.204 . 0 0 "[ . 1 . 2]" 2
19 1 8 ASP O 1 27 SER HG 2.300 . 2.300 2.233 1.984 2.335 0.035 17 0 "[ . 1 . 2]" 2
20 1 8 ASP O 1 27 SER OG 3.300 . 3.300 3.146 2.936 3.282 . 0 0 "[ . 1 . 2]" 2
21 1 29 SER HG 1 31 GLU O 2.300 . 2.300 1.837 1.727 2.307 0.007 11 0 "[ . 1 . 2]" 2
22 1 29 SER OG 1 31 GLU O 3.300 . 3.300 2.744 2.670 2.929 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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