NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399982 |
1ujl   |
5922 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ujl
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 385
_Distance_constraint_stats_list.Viol_count 911
_Distance_constraint_stats_list.Viol_total 665.956
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0366
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.411 0.078 18 0 "[ . 1 . 2]"
1 3 GLY 0.259 0.041 19 0 "[ . 1 . 2]"
1 4 ASN 0.287 0.026 9 0 "[ . 1 . 2]"
1 5 MET 3.155 0.130 14 0 "[ . 1 . 2]"
1 6 GLU 0.098 0.033 2 0 "[ . 1 . 2]"
1 7 GLN 0.517 0.069 13 0 "[ . 1 . 2]"
1 8 PRO 0.236 0.076 7 0 "[ . 1 . 2]"
1 9 HIS 0.419 0.076 7 0 "[ . 1 . 2]"
1 10 MET 0.714 0.193 15 0 "[ . 1 . 2]"
1 11 ASP 0.265 0.193 15 0 "[ . 1 . 2]"
1 12 SER 0.040 0.034 13 0 "[ . 1 . 2]"
1 13 ARG 0.053 0.027 3 0 "[ . 1 . 2]"
1 14 ILE 0.874 0.071 20 0 "[ . 1 . 2]"
1 15 GLY 3.503 0.073 13 0 "[ . 1 . 2]"
1 16 TRP 5.462 0.101 4 0 "[ . 1 . 2]"
1 17 LEU 4.430 0.095 6 0 "[ . 1 . 2]"
1 18 HIS 9.290 0.139 17 0 "[ . 1 . 2]"
1 19 ASN 1.332 0.072 19 0 "[ . 1 . 2]"
1 20 LEU 0.485 0.053 14 0 "[ . 1 . 2]"
1 21 GLY 0.406 0.028 3 0 "[ . 1 . 2]"
1 22 ASP 0.005 0.004 10 0 "[ . 1 . 2]"
1 23 GLN 0.258 0.053 14 0 "[ . 1 . 2]"
1 24 ILE 0.819 0.133 16 0 "[ . 1 . 2]"
1 25 GLY 0.435 0.082 15 0 "[ . 1 . 2]"
1 26 LYS 1.011 0.120 17 0 "[ . 1 . 2]"
1 27 PRO 0.123 0.056 14 0 "[ . 1 . 2]"
1 28 TYR 0.943 0.189 14 0 "[ . 1 . 2]"
1 29 ASN 1.560 0.189 14 0 "[ . 1 . 2]"
1 30 SER 0.600 0.073 18 0 "[ . 1 . 2]"
1 31 SER 0.424 0.073 18 0 "[ . 1 . 2]"
1 32 GLY 0.150 0.022 10 0 "[ . 1 . 2]"
1 33 LEU 0.901 0.164 20 0 "[ . 1 . 2]"
1 34 GLY 0.233 0.088 17 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PRO 0.148 0.018 18 0 "[ . 1 . 2]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ILE 1.959 0.238 19 0 "[ . 1 . 2]"
1 39 LYS 0.752 0.106 17 0 "[ . 1 . 2]"
1 40 ASP 0.882 0.060 9 0 "[ . 1 . 2]"
1 41 LYS 1.622 0.057 8 0 "[ . 1 . 2]"
1 42 TYR 2.891 0.060 9 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 2 ILE H 1 2 ILE HB 0.000 . 2.990 2.694 2.600 2.962 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE HG12 0.000 . 4.320 3.598 2.212 4.326 0.006 18 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE HG13 0.000 . 4.320 3.131 2.182 4.381 0.061 18 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE QG 0.000 . 3.800 2.696 2.166 3.878 0.078 18 0 "[ . 1 . 2]" 1
5 1 2 ILE HA 1 2 ILE HG12 0.000 . 3.790 3.285 2.665 3.623 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE HA 1 2 ILE HG13 0.000 . 3.790 2.899 2.454 3.792 0.002 12 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE QG 0.000 . 3.420 2.611 2.411 3.066 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE MD 0.000 . 4.610 3.277 1.964 3.931 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASN H 1 4 ASN HB2 0.000 . 4.010 2.926 2.367 3.761 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASN H 1 4 ASN HB3 0.000 . 4.010 3.479 2.974 4.033 0.023 9 0 "[ . 1 . 2]" 1
11 1 5 MET H 1 5 MET HA 0.000 . 2.620 2.716 2.696 2.750 0.130 14 0 "[ . 1 . 2]" 1
12 1 5 MET H 1 5 MET HB2 0.000 . 3.140 2.260 2.000 3.231 0.091 13 0 "[ . 1 . 2]" 1
13 1 5 MET H 1 5 MET HB3 0.000 . 3.140 3.013 2.013 3.253 0.113 13 0 "[ . 1 . 2]" 1
14 1 5 MET H 1 5 MET QB 0.000 . 2.830 2.068 1.982 2.888 0.058 13 0 "[ . 1 . 2]" 1
15 1 5 MET H 1 5 MET HG2 0.000 . 3.920 3.626 1.949 3.939 0.019 17 0 "[ . 1 . 2]" 1
16 1 5 MET HA 1 5 MET HB2 0.000 . 2.930 2.693 2.224 2.867 . 0 0 "[ . 1 . 2]" 1
17 1 5 MET HA 1 5 MET HB3 0.000 . 2.930 2.867 2.220 2.938 0.008 19 0 "[ . 1 . 2]" 1
18 1 5 MET HA 1 5 MET HG2 0.000 . 3.610 2.601 2.024 3.635 0.025 5 0 "[ . 1 . 2]" 1
19 1 6 GLU H 1 6 GLU HB2 0.000 . 3.550 2.877 2.151 3.583 0.033 2 0 "[ . 1 . 2]" 1
20 1 6 GLU H 1 6 GLU HB3 0.000 . 3.550 3.250 2.599 3.570 0.020 7 0 "[ . 1 . 2]" 1
21 1 6 GLU H 1 6 GLU QB 0.000 . 3.250 2.623 2.131 2.993 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLU H 1 6 GLU QG 0.000 . 4.950 3.784 1.965 4.272 . 0 0 "[ . 1 . 2]" 1
23 1 6 GLU HA 1 6 GLU HB2 0.000 . 3.050 2.660 2.437 2.968 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLU HA 1 6 GLU HB3 0.000 . 3.050 2.876 2.367 3.024 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLU HA 1 6 GLU QG 0.000 . 3.910 2.351 2.035 3.340 . 0 0 "[ . 1 . 2]" 1
26 1 7 GLN H 1 7 GLN HB2 0.000 . 3.210 2.386 2.049 2.907 . 0 0 "[ . 1 . 2]" 1
27 1 7 GLN H 1 7 GLN HB3 0.000 . 3.210 3.116 2.445 3.279 0.069 13 0 "[ . 1 . 2]" 1
28 1 7 GLN HA 1 7 GLN QG 0.000 . 3.790 2.177 2.009 2.715 . 0 0 "[ . 1 . 2]" 1
29 1 9 HIS H 1 9 HIS HB2 0.000 . 3.950 2.983 2.382 3.971 0.021 12 0 "[ . 1 . 2]" 1
30 1 9 HIS H 1 9 HIS HB3 0.000 . 3.950 3.720 3.013 3.966 0.016 20 0 "[ . 1 . 2]" 1
31 1 9 HIS H 1 9 HIS QB 0.000 . 3.560 2.791 2.350 3.496 . 0 0 "[ . 1 . 2]" 1
32 1 9 HIS H 1 9 HIS HD2 0.000 . 5.500 3.674 2.873 4.824 . 0 0 "[ . 1 . 2]" 1
33 1 10 MET H 1 10 MET QB 0.000 . 3.570 2.953 2.301 3.495 . 0 0 "[ . 1 . 2]" 1
34 1 10 MET H 1 10 MET HG2 0.000 . 3.480 2.947 1.997 3.502 0.022 4 0 "[ . 1 . 2]" 1
35 1 10 MET HA 1 10 MET HG2 0.000 . 3.390 2.746 2.079 3.518 0.128 4 0 "[ . 1 . 2]" 1
36 1 11 ASP H 1 11 ASP QB 0.000 . 3.570 2.632 2.235 3.441 . 0 0 "[ . 1 . 2]" 1
37 1 12 SER H 1 12 SER QB 0.000 . 3.700 2.836 2.216 3.230 . 0 0 "[ . 1 . 2]" 1
38 1 13 ARG H 1 13 ARG QB 0.000 . 3.550 2.713 2.178 3.475 . 0 0 "[ . 1 . 2]" 1
39 1 13 ARG H 1 13 ARG QG 0.000 . 4.580 3.591 2.246 4.336 . 0 0 "[ . 1 . 2]" 1
40 1 13 ARG H 1 13 ARG HD2 0.000 . 5.500 4.670 2.826 5.504 0.004 4 0 "[ . 1 . 2]" 1
41 1 13 ARG H 1 13 ARG HD3 0.000 . 5.500 4.673 3.192 5.503 0.003 9 0 "[ . 1 . 2]" 1
42 1 13 ARG HA 1 13 ARG QG 0.000 . 3.600 2.436 2.090 3.085 . 0 0 "[ . 1 . 2]" 1
43 1 13 ARG HA 1 13 ARG HD2 0.000 . 4.630 3.290 1.996 4.639 0.009 8 0 "[ . 1 . 2]" 1
44 1 13 ARG HA 1 13 ARG HD3 0.000 . 4.630 3.376 2.336 4.579 . 0 0 "[ . 1 . 2]" 1
45 1 13 ARG HA 1 13 ARG QD 0.000 . 4.160 2.827 1.985 4.049 . 0 0 "[ . 1 . 2]" 1
46 1 13 ARG HA 1 13 ARG HE 0.000 . 5.500 4.660 2.387 5.505 0.005 8 0 "[ . 1 . 2]" 1
47 1 13 ARG HE 1 13 ARG QG 0.000 . 3.840 2.551 2.100 3.356 . 0 0 "[ . 1 . 2]" 1
48 1 14 ILE H 1 14 ILE HA 0.000 . 2.870 2.691 2.268 2.933 0.063 19 0 "[ . 1 . 2]" 1
49 1 14 ILE H 1 14 ILE HB 0.000 . 2.830 2.720 2.513 2.901 0.071 20 0 "[ . 1 . 2]" 1
50 1 14 ILE H 1 14 ILE QG 0.000 . 4.730 3.498 1.921 4.126 . 0 0 "[ . 1 . 2]" 1
51 1 14 ILE H 1 14 ILE MD 0.000 . 4.540 3.987 3.045 4.544 0.004 9 0 "[ . 1 . 2]" 1
52 1 14 ILE HA 1 14 ILE QG 0.000 . 3.760 2.440 1.981 3.124 . 0 0 "[ . 1 . 2]" 1
53 1 14 ILE HA 1 14 ILE MD 0.000 . 4.450 3.054 1.920 3.879 . 0 0 "[ . 1 . 2]" 1
54 1 15 GLY H 1 15 GLY HA2 0.000 . 2.870 2.557 2.314 2.886 0.016 17 0 "[ . 1 . 2]" 1
55 1 15 GLY H 1 15 GLY HA3 0.000 . 2.870 2.871 2.329 2.941 0.071 18 0 "[ . 1 . 2]" 1
56 1 15 GLY H 1 15 GLY QA 0.000 . 2.510 2.367 2.224 2.496 . 0 0 "[ . 1 . 2]" 1
57 1 16 TRP H 1 16 TRP HA 0.000 . 2.710 2.739 2.730 2.747 0.037 1 0 "[ . 1 . 2]" 1
58 1 16 TRP H 1 16 TRP HB3 0.000 . 3.330 2.706 2.623 2.787 . 0 0 "[ . 1 . 2]" 1
59 1 16 TRP H 1 16 TRP QB 0.000 . 3.120 2.633 2.564 2.698 . 0 0 "[ . 1 . 2]" 1
60 1 16 TRP H 1 16 TRP HD1 0.000 . 3.700 1.822 1.789 1.863 . 0 0 "[ . 1 . 2]" 1
61 1 16 TRP H 1 16 TRP HE1 0.000 . 5.500 4.060 3.978 4.170 . 0 0 "[ . 1 . 2]" 1
62 1 16 TRP HA 1 16 TRP HB2 0.000 . 2.870 2.539 2.498 2.579 . 0 0 "[ . 1 . 2]" 1
63 1 16 TRP HA 1 16 TRP HB3 0.000 . 2.870 2.362 2.335 2.394 . 0 0 "[ . 1 . 2]" 1
64 1 16 TRP HA 1 16 TRP QB 0.000 . 2.620 2.172 2.169 2.176 . 0 0 "[ . 1 . 2]" 1
65 1 16 TRP HA 1 16 TRP HD1 0.000 . 3.980 4.061 4.037 4.081 0.101 4 0 "[ . 1 . 2]" 1
66 1 16 TRP HA 1 16 TRP HE3 0.000 . 4.790 4.703 4.664 4.739 . 0 0 "[ . 1 . 2]" 1
67 1 16 TRP HB2 1 16 TRP HE3 0.000 . 4.110 2.432 2.423 2.440 . 0 0 "[ . 1 . 2]" 1
68 1 16 TRP HB3 1 16 TRP HE3 0.000 . 4.110 3.957 3.933 3.971 . 0 0 "[ . 1 . 2]" 1
69 1 16 TRP QB 1 16 TRP HZ3 0.000 . 5.920 4.682 4.672 4.690 . 0 0 "[ . 1 . 2]" 1
70 1 17 LEU H 1 17 LEU QB 0.000 . 3.650 2.410 2.348 2.563 . 0 0 "[ . 1 . 2]" 1
71 1 17 LEU HA 1 17 LEU HG 0.000 . 2.560 2.591 2.580 2.600 0.040 11 0 "[ . 1 . 2]" 1
72 1 17 LEU HA 1 17 LEU MD1 0.000 . 4.390 3.832 3.743 3.844 . 0 0 "[ . 1 . 2]" 1
73 1 17 LEU HA 1 17 LEU MD2 0.000 . 4.390 2.747 2.525 3.195 . 0 0 "[ . 1 . 2]" 1
74 1 18 HIS H 1 18 HIS HB2 0.000 . 3.450 2.447 2.419 2.500 . 0 0 "[ . 1 . 2]" 1
75 1 18 HIS H 1 18 HIS HB3 0.000 . 3.450 3.579 3.572 3.589 0.139 17 0 "[ . 1 . 2]" 1
76 1 18 HIS H 1 18 HIS QB 0.000 . 2.940 2.407 2.382 2.455 . 0 0 "[ . 1 . 2]" 1
77 1 18 HIS H 1 18 HIS HD2 0.000 . 5.500 5.044 4.970 5.070 . 0 0 "[ . 1 . 2]" 1
78 1 18 HIS HA 1 18 HIS HB2 0.000 . 2.900 3.003 3.000 3.005 0.105 15 0 "[ . 1 . 2]" 1
79 1 18 HIS HA 1 18 HIS HB3 0.000 . 2.900 2.434 2.407 2.447 . 0 0 "[ . 1 . 2]" 1
80 1 18 HIS HA 1 18 HIS HD2 0.000 . 4.690 3.983 3.898 4.018 . 0 0 "[ . 1 . 2]" 1
81 1 19 ASN H 1 19 ASN HB2 0.000 . 3.170 2.859 2.612 3.184 0.014 14 0 "[ . 1 . 2]" 1
82 1 19 ASN H 1 19 ASN HB3 0.000 . 3.170 2.954 2.675 3.182 0.012 10 0 "[ . 1 . 2]" 1
83 1 19 ASN H 1 19 ASN QB 0.000 . 2.990 2.543 2.497 2.574 . 0 0 "[ . 1 . 2]" 1
84 1 20 LEU H 1 20 LEU QB 0.000 . 3.640 2.587 2.465 2.802 . 0 0 "[ . 1 . 2]" 1
85 1 20 LEU H 1 20 LEU HG 0.000 . 3.480 2.025 1.887 2.328 . 0 0 "[ . 1 . 2]" 1
86 1 20 LEU HA 1 20 LEU HG 0.000 . 3.610 3.619 3.570 3.653 0.043 15 0 "[ . 1 . 2]" 1
87 1 22 ASP H 1 22 ASP QB 0.000 . 3.640 2.252 2.086 2.445 . 0 0 "[ . 1 . 2]" 1
88 1 23 GLN H 1 23 GLN HB2 0.000 . 3.760 2.704 2.155 3.591 . 0 0 "[ . 1 . 2]" 1
89 1 23 GLN H 1 23 GLN HB3 0.000 . 3.760 3.082 2.262 3.591 . 0 0 "[ . 1 . 2]" 1
90 1 23 GLN H 1 23 GLN QB 0.000 . 3.460 2.336 2.135 2.595 . 0 0 "[ . 1 . 2]" 1
91 1 23 GLN H 1 23 GLN QG 0.000 . 4.640 2.769 1.954 4.049 . 0 0 "[ . 1 . 2]" 1
92 1 23 GLN HA 1 23 GLN QG 0.000 . 3.780 2.771 2.239 3.340 . 0 0 "[ . 1 . 2]" 1
93 1 24 ILE H 1 24 ILE HB 0.000 . 3.140 2.701 2.468 3.273 0.133 16 0 "[ . 1 . 2]" 1
94 1 24 ILE H 1 24 ILE HG12 0.000 . 4.450 3.570 2.069 4.502 0.052 18 0 "[ . 1 . 2]" 1
95 1 24 ILE H 1 24 ILE HG13 0.000 . 4.450 3.418 1.992 4.471 0.021 18 0 "[ . 1 . 2]" 1
96 1 24 ILE H 1 24 ILE QG 0.000 . 4.260 2.819 1.982 3.997 . 0 0 "[ . 1 . 2]" 1
97 1 24 ILE H 1 24 ILE MD 0.000 . 5.750 3.603 2.929 4.506 . 0 0 "[ . 1 . 2]" 1
98 1 26 LYS H 1 26 LYS HB2 0.000 . 3.420 2.821 2.125 3.540 0.120 17 0 "[ . 1 . 2]" 1
99 1 26 LYS H 1 26 LYS HB3 0.000 . 3.420 3.050 2.229 3.464 0.044 6 0 "[ . 1 . 2]" 1
100 1 26 LYS H 1 26 LYS QB 0.000 . 3.180 2.467 2.098 3.070 . 0 0 "[ . 1 . 2]" 1
101 1 26 LYS H 1 26 LYS QG 0.000 . 4.300 3.302 1.872 4.265 . 0 0 "[ . 1 . 2]" 1
102 1 26 LYS HA 1 26 LYS QG 0.000 . 3.720 2.573 2.002 3.452 . 0 0 "[ . 1 . 2]" 1
103 1 26 LYS HB2 1 26 LYS QZ 0.000 . 5.500 3.917 1.960 4.966 . 0 0 "[ . 1 . 2]" 1
104 1 26 LYS HB3 1 26 LYS QZ 0.000 . 5.500 4.033 2.507 4.955 . 0 0 "[ . 1 . 2]" 1
105 1 26 LYS QG 1 26 LYS QZ 0.000 . 4.180 2.710 1.886 3.294 . 0 0 "[ . 1 . 2]" 1
106 1 28 TYR H 1 28 TYR QB 0.000 . 3.520 3.262 2.846 3.488 . 0 0 "[ . 1 . 2]" 1
107 1 28 TYR H 1 28 TYR HD1 0.000 . 4.290 2.320 1.952 3.902 . 0 0 "[ . 1 . 2]" 1
108 1 28 TYR HA 1 28 TYR HD1 0.000 . 3.950 3.791 3.644 3.997 0.047 13 0 "[ . 1 . 2]" 1
109 1 28 TYR QB 1 28 TYR HD1 0.000 . 3.200 2.853 2.646 2.998 . 0 0 "[ . 1 . 2]" 1
110 1 29 ASN H 1 29 ASN HB2 0.000 . 3.390 3.026 2.155 3.523 0.133 12 0 "[ . 1 . 2]" 1
111 1 29 ASN H 1 29 ASN HB3 0.000 . 3.390 3.311 2.694 3.473 0.083 4 0 "[ . 1 . 2]" 1
112 1 30 SER H 1 30 SER HB2 0.000 . 3.890 3.165 2.279 3.785 . 0 0 "[ . 1 . 2]" 1
113 1 30 SER H 1 30 SER HB3 0.000 . 3.890 3.395 2.705 3.821 . 0 0 "[ . 1 . 2]" 1
114 1 30 SER H 1 30 SER QB 0.000 . 3.710 2.820 2.251 3.373 . 0 0 "[ . 1 . 2]" 1
115 1 30 SER HA 1 30 SER HB2 0.000 . 2.990 2.661 2.348 3.013 0.023 5 0 "[ . 1 . 2]" 1
116 1 30 SER HA 1 30 SER HB3 0.000 . 2.990 2.751 2.293 3.017 0.027 18 0 "[ . 1 . 2]" 1
117 1 31 SER H 1 31 SER QB 0.000 . 3.700 2.799 2.105 3.432 . 0 0 "[ . 1 . 2]" 1
118 1 32 GLY H 1 32 GLY HA2 0.000 . 2.930 2.871 2.358 2.952 0.022 10 0 "[ . 1 . 2]" 1
119 1 32 GLY H 1 32 GLY HA3 0.000 . 2.930 2.576 2.309 2.922 . 0 0 "[ . 1 . 2]" 1
120 1 33 LEU H 1 33 LEU HB2 0.000 . 3.080 2.351 2.063 3.244 0.164 20 0 "[ . 1 . 2]" 1
121 1 33 LEU H 1 33 LEU HB3 0.000 . 3.080 2.911 2.182 3.236 0.156 20 0 "[ . 1 . 2]" 1
122 1 33 LEU H 1 33 LEU HG 0.000 . 4.110 3.978 1.765 4.168 0.058 12 0 "[ . 1 . 2]" 1
123 1 33 LEU HA 1 33 LEU HG 0.000 . 3.890 2.458 2.101 3.651 . 0 0 "[ . 1 . 2]" 1
124 1 37 SER H 1 37 SER HA 0.000 . 2.900 2.782 2.767 2.796 . 0 0 "[ . 1 . 2]" 1
125 1 38 ILE H 1 38 ILE HA 0.000 . 2.830 2.827 2.781 2.843 0.013 20 0 "[ . 1 . 2]" 1
126 1 38 ILE H 1 38 ILE HB 0.000 . 2.800 2.587 2.323 2.868 0.068 19 0 "[ . 1 . 2]" 1
127 1 38 ILE H 1 38 ILE HG12 0.000 . 4.010 3.758 3.671 4.128 0.118 19 0 "[ . 1 . 2]" 1
128 1 38 ILE H 1 38 ILE HG13 0.000 . 4.010 2.594 2.160 4.248 0.238 19 0 "[ . 1 . 2]" 1
129 1 38 ILE HA 1 38 ILE HB 0.000 . 2.930 2.968 2.291 3.008 0.078 8 0 "[ . 1 . 2]" 1
130 1 38 ILE HA 1 38 ILE HG12 0.000 . 4.040 3.323 2.575 3.750 . 0 0 "[ . 1 . 2]" 1
131 1 38 ILE HA 1 38 ILE HG13 0.000 . 4.040 2.483 2.371 2.684 . 0 0 "[ . 1 . 2]" 1
132 1 38 ILE HA 1 38 ILE QG 0.000 . 3.640 2.401 2.322 2.628 . 0 0 "[ . 1 . 2]" 1
133 1 39 LYS H 1 39 LYS HB2 0.000 . 3.390 2.162 2.070 2.371 . 0 0 "[ . 1 . 2]" 1
134 1 39 LYS H 1 39 LYS HB3 0.000 . 3.390 3.079 2.705 3.496 0.106 17 0 "[ . 1 . 2]" 1
135 1 39 LYS H 1 39 LYS QB 0.000 . 3.210 2.113 2.048 2.228 . 0 0 "[ . 1 . 2]" 1
136 1 39 LYS H 1 39 LYS QG 0.000 . 4.330 3.651 2.598 3.970 . 0 0 "[ . 1 . 2]" 1
137 1 39 LYS H 1 39 LYS QD 0.000 . 4.800 4.147 3.562 4.693 . 0 0 "[ . 1 . 2]" 1
138 1 39 LYS HA 1 39 LYS QG 0.000 . 3.950 2.223 2.011 2.617 . 0 0 "[ . 1 . 2]" 1
139 1 39 LYS HA 1 39 LYS QZ 0.000 . 5.500 4.115 2.399 4.884 . 0 0 "[ . 1 . 2]" 1
140 1 39 LYS HB2 1 39 LYS QZ 0.000 . 5.500 3.699 2.948 4.490 . 0 0 "[ . 1 . 2]" 1
141 1 39 LYS HB3 1 39 LYS QZ 0.000 . 5.500 4.091 1.978 4.605 . 0 0 "[ . 1 . 2]" 1
142 1 40 ASP H 1 40 ASP QB 0.000 . 3.510 2.246 2.164 2.355 . 0 0 "[ . 1 . 2]" 1
143 1 41 LYS H 1 41 LYS HB2 0.000 . 3.110 2.262 2.083 2.568 . 0 0 "[ . 1 . 2]" 1
144 1 41 LYS H 1 41 LYS HB3 0.000 . 3.110 2.899 2.523 3.132 0.022 14 0 "[ . 1 . 2]" 1
145 1 41 LYS H 1 41 LYS QB 0.000 . 2.920 2.157 2.055 2.267 . 0 0 "[ . 1 . 2]" 1
146 1 41 LYS H 1 41 LYS HG2 0.000 . 4.970 4.560 3.790 4.680 . 0 0 "[ . 1 . 2]" 1
147 1 41 LYS H 1 41 LYS HG3 0.000 . 4.970 4.317 3.982 4.475 . 0 0 "[ . 1 . 2]" 1
148 1 41 LYS H 1 41 LYS QG 0.000 . 4.550 3.930 3.585 4.049 . 0 0 "[ . 1 . 2]" 1
149 1 41 LYS H 1 41 LYS QD 0.000 . 4.490 4.023 3.200 4.529 0.039 14 0 "[ . 1 . 2]" 1
150 1 41 LYS H 1 41 LYS QZ 0.000 . 4.170 3.574 2.841 4.008 . 0 0 "[ . 1 . 2]" 1
151 1 41 LYS HA 1 41 LYS HG2 0.000 . 4.140 3.338 2.201 3.777 . 0 0 "[ . 1 . 2]" 1
152 1 41 LYS HA 1 41 LYS HG3 0.000 . 4.140 2.510 2.040 3.586 . 0 0 "[ . 1 . 2]" 1
153 1 41 LYS HA 1 41 LYS QG 0.000 . 3.770 2.335 2.017 2.956 . 0 0 "[ . 1 . 2]" 1
154 1 41 LYS HA 1 41 LYS QD 0.000 . 4.450 3.030 1.978 4.093 . 0 0 "[ . 1 . 2]" 1
155 1 41 LYS HA 1 41 LYS QE 0.000 . 5.570 3.724 1.928 4.937 . 0 0 "[ . 1 . 2]" 1
156 1 42 TYR H 1 42 TYR HB2 0.000 . 3.480 3.014 2.556 3.128 . 0 0 "[ . 1 . 2]" 1
157 1 42 TYR H 1 42 TYR QB 0.000 . 3.220 2.920 2.514 3.018 . 0 0 "[ . 1 . 2]" 1
158 1 42 TYR H 1 42 TYR HD1 0.000 . 4.630 2.681 2.129 2.832 . 0 0 "[ . 1 . 2]" 1
159 1 42 TYR HB2 1 42 TYR HD1 0.000 . 3.300 2.479 2.449 2.718 . 0 0 "[ . 1 . 2]" 1
160 1 42 TYR HB2 1 42 TYR HE1 0.000 . 5.500 4.699 4.683 4.823 . 0 0 "[ . 1 . 2]" 1
161 1 42 TYR HB3 1 42 TYR HE1 0.000 . 5.500 5.436 5.430 5.472 . 0 0 "[ . 1 . 2]" 1
162 1 40 ASP HA 1 40 ASP QB 0.000 . 2.600 2.474 2.368 2.536 . 0 0 "[ . 1 . 2]" 1
163 1 1 ALA HA 1 2 ILE H 0.000 . 2.960 2.258 2.140 2.649 . 0 0 "[ . 1 . 2]" 1
164 1 1 ALA MB 1 2 ILE H 0.000 . 4.330 3.100 1.965 3.680 . 0 0 "[ . 1 . 2]" 1
165 1 2 ILE H 1 3 GLY H 0.000 . 5.500 4.234 2.408 4.610 . 0 0 "[ . 1 . 2]" 1
166 1 2 ILE HA 1 3 GLY H 0.000 . 2.990 2.406 2.208 3.029 0.039 12 0 "[ . 1 . 2]" 1
167 1 2 ILE HB 1 3 GLY H 0.000 . 3.890 3.728 3.446 3.931 0.041 19 0 "[ . 1 . 2]" 1
168 1 2 ILE QG 1 3 GLY H 0.000 . 5.350 4.130 1.976 4.604 . 0 0 "[ . 1 . 2]" 1
169 1 2 ILE QG 1 3 GLY QA 0.000 . 7.250 5.283 3.344 5.613 . 0 0 "[ . 1 . 2]" 1
170 1 3 GLY H 1 4 ASN H 0.000 . 3.980 2.833 1.940 3.991 0.011 16 0 "[ . 1 . 2]" 1
171 1 3 GLY H 1 4 ASN QB 0.000 . 5.850 4.527 3.454 5.483 . 0 0 "[ . 1 . 2]" 1
172 1 4 ASN H 1 5 MET H 0.000 . 3.270 2.289 1.885 3.216 . 0 0 "[ . 1 . 2]" 1
173 1 4 ASN H 1 5 MET HG2 0.000 . 5.500 5.343 3.882 5.526 0.026 9 0 "[ . 1 . 2]" 1
174 1 5 MET HA 1 6 GLU H 0.000 . 2.930 2.295 2.147 2.830 . 0 0 "[ . 1 . 2]" 1
175 1 5 MET HA 1 6 GLU QG 0.000 . 6.380 5.372 3.971 6.164 . 0 0 "[ . 1 . 2]" 1
176 1 6 GLU QB 1 7 GLN H 0.000 . 4.210 3.404 1.975 4.030 . 0 0 "[ . 1 . 2]" 1
177 1 7 GLN H 1 8 PRO HD2 0.000 . 5.220 4.429 1.885 5.108 . 0 0 "[ . 1 . 2]" 1
178 1 7 GLN H 1 8 PRO HD3 0.000 . 5.220 4.519 2.461 5.236 0.016 12 0 "[ . 1 . 2]" 1
179 1 7 GLN H 1 8 PRO QD 0.000 . 4.920 3.942 1.844 4.423 . 0 0 "[ . 1 . 2]" 1
180 1 8 PRO HA 1 9 HIS H 0.000 . 3.020 2.453 2.158 3.023 0.003 13 0 "[ . 1 . 2]" 1
181 1 8 PRO QB 1 9 HIS H 0.000 . 4.460 3.571 1.694 4.011 . 0 0 "[ . 1 . 2]" 1
182 1 8 PRO HG2 1 9 HIS HD2 0.000 . 5.500 3.949 2.660 5.357 . 0 0 "[ . 1 . 2]" 1
183 1 8 PRO HG3 1 9 HIS HD2 0.000 . 5.500 5.389 4.370 5.576 0.076 7 0 "[ . 1 . 2]" 1
184 1 8 PRO QD 1 9 HIS H 0.000 . 5.590 4.448 3.142 4.952 . 0 0 "[ . 1 . 2]" 1
185 1 9 HIS H 1 10 MET H 0.000 . 3.790 3.114 2.152 3.815 0.025 4 0 "[ . 1 . 2]" 1
186 1 9 HIS HB2 1 10 MET H 0.000 . 4.630 3.446 1.850 4.507 . 0 0 "[ . 1 . 2]" 1
187 1 9 HIS HB3 1 10 MET H 0.000 . 4.630 3.849 2.431 4.596 . 0 0 "[ . 1 . 2]" 1
188 1 10 MET H 1 11 ASP H 0.000 . 3.270 2.792 1.970 3.292 0.022 15 0 "[ . 1 . 2]" 1
189 1 10 MET HA 1 11 ASP H 0.000 . 3.210 2.796 2.427 3.403 0.193 15 0 "[ . 1 . 2]" 1
190 1 10 MET QB 1 11 ASP H 0.000 . 4.390 3.779 1.822 4.013 . 0 0 "[ . 1 . 2]" 1
191 1 10 MET HG2 1 11 ASP H 0.000 . 4.910 4.593 3.256 4.886 . 0 0 "[ . 1 . 2]" 1
192 1 11 ASP H 1 12 SER H 0.000 . 3.580 2.817 1.975 3.614 0.034 13 0 "[ . 1 . 2]" 1
193 1 11 ASP QB 1 12 SER H 0.000 . 4.020 3.188 1.951 4.026 0.006 17 0 "[ . 1 . 2]" 1
194 1 13 ARG H 1 14 ILE H 0.000 . 3.330 2.709 1.997 3.357 0.027 3 0 "[ . 1 . 2]" 1
195 1 14 ILE HB 1 15 GLY H 0.000 . 3.830 3.728 2.991 3.865 0.035 3 0 "[ . 1 . 2]" 1
196 1 14 ILE QG 1 15 GLY H 0.000 . 6.000 2.547 1.832 4.722 . 0 0 "[ . 1 . 2]" 1
197 1 15 GLY H 1 16 TRP H 0.000 . 2.960 1.974 1.628 2.683 . 0 0 "[ . 1 . 2]" 1
198 1 15 GLY HA2 1 16 TRP H 0.000 . 3.330 3.161 3.112 3.240 . 0 0 "[ . 1 . 2]" 1
199 1 15 GLY HA3 1 16 TRP H 0.000 . 3.330 3.387 3.357 3.403 0.073 13 0 "[ . 1 . 2]" 1
200 1 16 TRP HA 1 17 LEU H 0.000 . 3.420 3.502 3.488 3.515 0.095 6 0 "[ . 1 . 2]" 1
201 1 16 TRP HA 1 17 LEU QD 0.000 . 6.640 5.310 4.916 5.447 . 0 0 "[ . 1 . 2]" 1
202 1 16 TRP HB2 1 17 LEU H 0.000 . 4.230 3.527 3.463 3.591 . 0 0 "[ . 1 . 2]" 1
203 1 16 TRP HB3 1 17 LEU H 0.000 . 4.230 3.987 3.861 4.093 . 0 0 "[ . 1 . 2]" 1
204 1 16 TRP QB 1 17 LEU H 0.000 . 3.860 3.304 3.229 3.360 . 0 0 "[ . 1 . 2]" 1
205 1 16 TRP HE3 1 17 LEU HA 0.000 . 3.790 3.715 3.629 3.795 0.005 6 0 "[ . 1 . 2]" 1
206 1 16 TRP HE3 1 17 LEU MD1 0.000 . 4.950 4.277 4.082 4.434 . 0 0 "[ . 1 . 2]" 1
207 1 16 TRP HE3 1 17 LEU MD2 0.000 . 4.950 3.697 3.541 4.000 . 0 0 "[ . 1 . 2]" 1
208 1 16 TRP HE3 1 17 LEU QD 0.000 . 4.400 3.486 3.349 3.643 . 0 0 "[ . 1 . 2]" 1
209 1 16 TRP HZ3 1 17 LEU HA 0.000 . 5.130 4.766 4.675 4.867 . 0 0 "[ . 1 . 2]" 1
210 1 16 TRP HZ3 1 17 LEU HG 0.000 . 4.540 3.290 3.133 3.476 . 0 0 "[ . 1 . 2]" 1
211 1 16 TRP HZ3 1 17 LEU MD1 0.000 . 5.290 4.013 3.621 4.345 . 0 0 "[ . 1 . 2]" 1
212 1 16 TRP HZ3 1 17 LEU MD2 0.000 . 5.290 2.778 2.586 3.027 . 0 0 "[ . 1 . 2]" 1
213 1 16 TRP HZ3 1 17 LEU QD 0.000 . 4.660 2.727 2.555 2.973 . 0 0 "[ . 1 . 2]" 1
214 1 17 LEU H 1 18 HIS H 0.000 . 3.240 2.453 2.389 2.505 . 0 0 "[ . 1 . 2]" 1
215 1 17 LEU HA 1 18 HIS H 0.000 . 3.300 3.388 3.379 3.394 0.094 9 0 "[ . 1 . 2]" 1
216 1 17 LEU HG 1 18 HIS H 0.000 . 4.570 4.536 4.480 4.578 0.008 2 0 "[ . 1 . 2]" 1
217 1 17 LEU QD 1 18 HIS H 0.000 . 7.970 4.105 3.747 4.200 . 0 0 "[ . 1 . 2]" 1
218 1 17 LEU QD 1 18 HIS HD2 0.000 . 8.100 6.190 5.844 6.275 . 0 0 "[ . 1 . 2]" 1
219 1 18 HIS HA 1 19 ASN H 0.000 . 2.990 3.035 3.018 3.062 0.072 19 0 "[ . 1 . 2]" 1
220 1 18 HIS QB 1 19 ASN H 0.000 . 4.550 3.649 3.619 3.666 . 0 0 "[ . 1 . 2]" 1
221 1 19 ASN H 1 20 LEU H 0.000 . 3.300 2.017 1.953 2.090 . 0 0 "[ . 1 . 2]" 1
222 1 19 ASN H 1 20 LEU QD 0.000 . 7.730 3.601 3.502 3.717 . 0 0 "[ . 1 . 2]" 1
223 1 19 ASN HB2 1 20 LEU H 0.000 . 4.350 3.466 3.137 3.828 . 0 0 "[ . 1 . 2]" 1
224 1 19 ASN HB3 1 20 LEU H 0.000 . 4.350 2.474 2.359 2.691 . 0 0 "[ . 1 . 2]" 1
225 1 19 ASN QB 1 20 LEU H 0.000 . 4.080 2.416 2.320 2.572 . 0 0 "[ . 1 . 2]" 1
226 1 20 LEU H 1 21 GLY H 0.000 . 3.580 2.605 2.468 2.673 . 0 0 "[ . 1 . 2]" 1
227 1 20 LEU HA 1 21 GLY H 0.000 . 3.520 3.477 3.427 3.516 . 0 0 "[ . 1 . 2]" 1
228 1 20 LEU QB 1 21 GLY H 0.000 . 4.640 3.530 2.809 3.685 . 0 0 "[ . 1 . 2]" 1
229 1 20 LEU HG 1 21 GLY H 0.000 . 3.670 2.472 2.189 3.688 0.018 19 0 "[ . 1 . 2]" 1
230 1 20 LEU QD 1 21 GLY H 0.000 . 7.420 2.717 2.022 3.910 . 0 0 "[ . 1 . 2]" 1
231 1 21 GLY H 1 22 ASP H 0.000 . 3.580 2.718 2.591 2.975 . 0 0 "[ . 1 . 2]" 1
232 1 22 ASP H 1 23 GLN H 0.000 . 4.600 2.323 2.159 2.506 . 0 0 "[ . 1 . 2]" 1
233 1 22 ASP H 1 23 GLN QG 0.000 . 6.380 4.436 3.295 6.063 . 0 0 "[ . 1 . 2]" 1
234 1 22 ASP QB 1 23 GLN H 0.000 . 4.450 2.728 2.172 2.945 . 0 0 "[ . 1 . 2]" 1
235 1 23 GLN H 1 24 ILE H 0.000 . 3.140 2.670 2.527 2.768 . 0 0 "[ . 1 . 2]" 1
236 1 23 GLN HA 1 24 ILE H 0.000 . 3.580 3.510 3.460 3.551 . 0 0 "[ . 1 . 2]" 1
237 1 23 GLN HB2 1 24 ILE H 0.000 . 4.110 3.304 2.508 4.094 . 0 0 "[ . 1 . 2]" 1
238 1 23 GLN HB3 1 24 ILE H 0.000 . 4.110 3.528 2.646 4.134 0.024 14 0 "[ . 1 . 2]" 1
239 1 23 GLN QB 1 24 ILE H 0.000 . 3.900 2.896 2.461 3.595 . 0 0 "[ . 1 . 2]" 1
240 1 23 GLN QG 1 24 ILE H 0.000 . 6.380 3.605 2.139 4.519 . 0 0 "[ . 1 . 2]" 1
241 1 24 ILE H 1 25 GLY H 0.000 . 3.210 2.734 2.062 3.245 0.035 16 0 "[ . 1 . 2]" 1
242 1 24 ILE QG 1 25 GLY H 0.000 . 5.320 3.943 3.400 4.771 . 0 0 "[ . 1 . 2]" 1
243 1 25 GLY H 1 26 LYS H 0.000 . 3.860 3.006 1.972 3.876 0.016 20 0 "[ . 1 . 2]" 1
244 1 25 GLY HA2 1 26 LYS H 0.000 . 3.360 2.825 2.138 3.385 0.025 9 0 "[ . 1 . 2]" 1
245 1 25 GLY HA3 1 26 LYS H 0.000 . 3.360 3.171 2.158 3.442 0.082 15 0 "[ . 1 . 2]" 1
246 1 25 GLY QA 1 26 LYS H 0.000 . 3.070 2.517 2.108 2.930 . 0 0 "[ . 1 . 2]" 1
247 1 26 LYS HA 1 27 PRO HD2 0.000 . 3.610 2.363 1.927 2.851 . 0 0 "[ . 1 . 2]" 1
248 1 26 LYS HA 1 27 PRO HD3 0.000 . 3.610 2.272 1.836 3.016 . 0 0 "[ . 1 . 2]" 1
249 1 26 LYS HB2 1 27 PRO HD2 0.000 . 5.440 4.182 2.928 5.120 . 0 0 "[ . 1 . 2]" 1
250 1 26 LYS HB2 1 27 PRO HD3 0.000 . 5.440 4.602 3.419 5.221 . 0 0 "[ . 1 . 2]" 1
251 1 26 LYS HB3 1 27 PRO HD2 0.000 . 5.440 4.019 2.402 5.105 . 0 0 "[ . 1 . 2]" 1
252 1 26 LYS HB3 1 27 PRO HD3 0.000 . 5.440 4.492 3.658 5.116 . 0 0 "[ . 1 . 2]" 1
253 1 26 LYS QB 1 27 PRO QD 0.000 . 4.340 3.304 2.348 3.862 . 0 0 "[ . 1 . 2]" 1
254 1 26 LYS HG2 1 27 PRO HD2 0.000 . 7.250 4.375 1.977 6.018 . 0 0 "[ . 1 . 2]" 1
255 1 26 LYS HG2 1 27 PRO HD3 0.000 . 7.250 5.066 3.237 6.222 . 0 0 "[ . 1 . 2]" 1
256 1 26 LYS HG3 1 27 PRO HD2 0.000 . 7.250 4.122 2.197 5.691 . 0 0 "[ . 1 . 2]" 1
257 1 26 LYS HG3 1 27 PRO HD3 0.000 . 7.250 4.699 2.553 5.864 . 0 0 "[ . 1 . 2]" 1
258 1 26 LYS QG 1 27 PRO QD 0.000 . 5.720 3.395 1.793 4.419 . 0 0 "[ . 1 . 2]" 1
259 1 27 PRO HA 1 28 TYR HD1 0.000 . 5.500 4.864 2.986 5.506 0.006 7 0 "[ . 1 . 2]" 1
260 1 27 PRO QB 1 28 TYR H 0.000 . 4.320 2.694 1.933 3.968 . 0 0 "[ . 1 . 2]" 1
261 1 27 PRO QG 1 28 TYR H 0.000 . 5.220 3.155 1.935 4.824 . 0 0 "[ . 1 . 2]" 1
262 1 27 PRO QG 1 28 TYR HD1 0.000 . 6.380 3.659 1.952 5.703 . 0 0 "[ . 1 . 2]" 1
263 1 27 PRO QG 1 28 TYR HE1 0.000 . 6.380 3.957 2.665 6.429 0.049 14 0 "[ . 1 . 2]" 1
264 1 27 PRO HD2 1 28 TYR H 0.000 . 4.790 2.971 2.521 4.420 . 0 0 "[ . 1 . 2]" 1
265 1 27 PRO HD3 1 28 TYR H 0.000 . 4.790 4.128 3.763 4.846 0.056 14 0 "[ . 1 . 2]" 1
266 1 27 PRO QD 1 28 TYR HD1 0.000 . 6.380 4.135 2.185 5.793 . 0 0 "[ . 1 . 2]" 1
267 1 28 TYR H 1 29 ASN H 0.000 . 3.580 2.817 1.896 3.632 0.052 14 0 "[ . 1 . 2]" 1
268 1 28 TYR HA 1 29 ASN H 0.000 . 3.270 2.779 2.140 3.459 0.189 14 0 "[ . 1 . 2]" 1
269 1 28 TYR QB 1 29 ASN H 0.000 . 4.110 3.508 1.804 4.065 . 0 0 "[ . 1 . 2]" 1
270 1 28 TYR HD1 1 29 ASN H 0.000 . 5.100 3.626 1.924 5.125 0.025 4 0 "[ . 1 . 2]" 1
271 1 30 SER H 1 31 SER H 0.000 . 3.860 3.344 2.182 3.933 0.073 18 0 "[ . 1 . 2]" 1
272 1 30 SER HA 1 31 SER H 0.000 . 3.110 2.641 2.138 3.174 0.064 16 0 "[ . 1 . 2]" 1
273 1 32 GLY H 1 33 LEU H 0.000 . 2.990 2.599 1.975 3.000 0.010 12 0 "[ . 1 . 2]" 1
274 1 33 LEU HA 1 34 GLY H 0.000 . 3.020 2.456 2.152 3.085 0.065 17 0 "[ . 1 . 2]" 1
275 1 33 LEU HB2 1 34 GLY H 0.000 . 3.980 3.899 3.611 4.068 0.088 17 0 "[ . 1 . 2]" 1
276 1 33 LEU HB3 1 34 GLY H 0.000 . 3.980 3.202 2.276 3.998 0.018 10 0 "[ . 1 . 2]" 1
277 1 33 LEU QB 1 34 GLY H 0.000 . 3.680 2.999 2.253 3.567 . 0 0 "[ . 1 . 2]" 1
278 1 33 LEU MD1 1 34 GLY H 0.000 . 6.530 3.773 1.909 5.486 . 0 0 "[ . 1 . 2]" 1
279 1 33 LEU MD2 1 34 GLY H 0.000 . 6.530 2.605 1.886 4.681 . 0 0 "[ . 1 . 2]" 1
280 1 34 GLY H 1 35 GLY H 0.000 . 4.690 3.687 2.065 4.598 . 0 0 "[ . 1 . 2]" 1
281 1 35 GLY H 1 36 PRO HD2 0.000 . 5.500 4.107 2.000 5.195 . 0 0 "[ . 1 . 2]" 1
282 1 35 GLY H 1 36 PRO HD3 0.000 . 5.500 3.679 1.976 5.045 . 0 0 "[ . 1 . 2]" 1
283 1 35 GLY H 1 36 PRO QD 0.000 . 5.310 3.294 1.964 4.407 . 0 0 "[ . 1 . 2]" 1
284 1 36 PRO QB 1 37 SER H 0.000 . 4.340 2.761 2.409 3.314 . 0 0 "[ . 1 . 2]" 1
285 1 36 PRO HG2 1 37 SER H 0.000 . 5.380 3.128 1.987 4.123 . 0 0 "[ . 1 . 2]" 1
286 1 36 PRO HG3 1 37 SER H 0.000 . 5.380 4.146 3.572 4.609 . 0 0 "[ . 1 . 2]" 1
287 1 36 PRO QG 1 37 SER H 0.000 . 4.650 2.992 1.977 3.849 . 0 0 "[ . 1 . 2]" 1
288 1 36 PRO QD 1 37 SER H 0.000 . 5.410 2.635 2.318 2.882 . 0 0 "[ . 1 . 2]" 1
289 1 37 SER HB2 1 38 ILE H 0.000 . 3.550 3.011 2.646 3.540 . 0 0 "[ . 1 . 2]" 1
290 1 37 SER HB3 1 38 ILE H 0.000 . 3.550 2.937 2.053 3.504 . 0 0 "[ . 1 . 2]" 1
291 1 37 SER QB 1 38 ILE H 0.000 . 3.160 2.526 2.036 2.671 . 0 0 "[ . 1 . 2]" 1
292 1 38 ILE QG 1 39 LYS HA 0.000 . 6.380 5.622 3.166 5.769 . 0 0 "[ . 1 . 2]" 1
293 1 39 LYS H 1 40 ASP H 0.000 . 3.640 2.818 2.793 2.858 . 0 0 "[ . 1 . 2]" 1
294 1 39 LYS HB2 1 40 ASP H 0.000 . 4.110 3.635 3.072 3.977 . 0 0 "[ . 1 . 2]" 1
295 1 39 LYS HB3 1 40 ASP H 0.000 . 4.110 3.059 2.896 3.610 . 0 0 "[ . 1 . 2]" 1
296 1 39 LYS QB 1 40 ASP H 0.000 . 3.870 2.879 2.829 2.947 . 0 0 "[ . 1 . 2]" 1
297 1 39 LYS QG 1 40 ASP H 0.000 . 6.250 4.372 4.003 4.623 . 0 0 "[ . 1 . 2]" 1
298 1 39 LYS QD 1 40 ASP H 0.000 . 6.380 4.936 4.195 5.284 . 0 0 "[ . 1 . 2]" 1
299 1 40 ASP H 1 41 LYS H 0.000 . 3.480 2.262 2.168 2.295 . 0 0 "[ . 1 . 2]" 1
300 1 40 ASP QB 1 41 LYS H 0.000 . 4.330 2.966 2.911 3.038 . 0 0 "[ . 1 . 2]" 1
301 1 41 LYS H 1 42 TYR H 0.000 . 2.400 2.445 2.434 2.457 0.057 8 0 "[ . 1 . 2]" 1
302 1 41 LYS H 1 42 TYR HD1 0.000 . 4.940 3.645 3.155 3.754 . 0 0 "[ . 1 . 2]" 1
303 1 41 LYS HA 1 42 TYR H 0.000 . 3.520 3.409 3.388 3.428 . 0 0 "[ . 1 . 2]" 1
304 1 41 LYS HA 1 42 TYR HD1 0.000 . 5.500 5.015 4.288 5.138 . 0 0 "[ . 1 . 2]" 1
305 1 41 LYS HA 1 42 TYR HE1 0.000 . 5.500 5.527 5.516 5.538 0.038 13 0 "[ . 1 . 2]" 1
306 1 41 LYS QB 1 42 TYR H 0.000 . 4.580 3.080 2.980 3.160 . 0 0 "[ . 1 . 2]" 1
307 1 41 LYS QB 1 42 TYR HE1 0.000 . 4.980 2.574 2.495 2.655 . 0 0 "[ . 1 . 2]" 1
308 1 41 LYS HG2 1 42 TYR HE1 0.000 . 5.500 4.109 3.130 5.236 . 0 0 "[ . 1 . 2]" 1
309 1 41 LYS HG3 1 42 TYR HE1 0.000 . 5.500 4.884 3.917 5.480 . 0 0 "[ . 1 . 2]" 1
310 1 41 LYS QE 1 42 TYR HE1 0.000 . 6.380 5.069 3.194 6.383 0.003 16 0 "[ . 1 . 2]" 1
311 1 15 GLY H 1 16 TRP HE1 0.000 . 5.500 4.156 3.867 5.400 . 0 0 "[ . 1 . 2]" 1
312 1 16 TRP HE1 1 17 LEU HG 0.000 . 5.500 4.491 4.138 4.913 . 0 0 "[ . 1 . 2]" 1
313 1 17 LEU HG 1 18 HIS HE1 0.000 . 5.500 5.518 5.504 5.527 0.027 12 0 "[ . 1 . 2]" 1
314 1 38 ILE HA 1 39 LYS H 0.000 . 3.580 3.568 3.565 3.571 . 0 0 "[ . 1 . 2]" 1
315 1 2 ILE QG 1 4 ASN H 0.000 . 6.380 5.395 3.539 6.388 0.008 7 0 "[ . 1 . 2]" 1
316 1 7 GLN QB 1 9 HIS HE1 0.000 . 6.380 3.777 2.492 5.371 . 0 0 "[ . 1 . 2]" 1
317 1 7 GLN QG 1 9 HIS HE1 0.000 . 6.380 5.289 3.701 6.405 0.025 20 0 "[ . 1 . 2]" 1
318 1 14 ILE HA 1 16 TRP HD1 0.000 . 5.100 3.130 2.374 3.572 . 0 0 "[ . 1 . 2]" 1
319 1 14 ILE HA 1 16 TRP HE1 0.000 . 5.340 4.715 2.505 5.352 0.012 15 0 "[ . 1 . 2]" 1
320 1 14 ILE HB 1 16 TRP HE1 0.000 . 5.500 5.302 4.218 5.517 0.017 9 0 "[ . 1 . 2]" 1
321 1 18 HIS HA 1 20 LEU H 0.000 . 5.040 4.823 4.718 4.916 . 0 0 "[ . 1 . 2]" 1
322 1 19 ASN H 1 21 GLY H 0.000 . 4.510 2.960 2.780 3.120 . 0 0 "[ . 1 . 2]" 1
323 1 20 LEU HA 1 22 ASP H 0.000 . 5.440 4.100 3.683 4.513 . 0 0 "[ . 1 . 2]" 1
324 1 22 ASP QB 1 24 ILE H 0.000 . 5.040 4.689 4.380 4.921 . 0 0 "[ . 1 . 2]" 1
325 1 24 ILE MD 1 26 LYS H 0.000 . 6.530 5.416 3.781 6.550 0.020 15 0 "[ . 1 . 2]" 1
326 1 28 TYR HD1 1 30 SER H 0.000 . 4.880 3.869 2.119 4.892 0.012 18 0 "[ . 1 . 2]" 1
327 1 28 TYR HE1 1 30 SER HA 0.000 . 5.500 4.488 2.512 5.519 0.019 13 0 "[ . 1 . 2]" 1
328 1 38 ILE QG 1 40 ASP H 0.000 . 6.380 5.331 4.438 5.473 . 0 0 "[ . 1 . 2]" 1
329 1 7 GLN H 1 9 HIS HE1 0.000 . 5.500 4.357 2.749 5.501 0.001 3 0 "[ . 1 . 2]" 1
330 1 14 ILE QG 1 16 TRP HE1 0.000 . 6.380 3.522 2.583 5.139 . 0 0 "[ . 1 . 2]" 1
331 1 22 ASP H 1 24 ILE H 0.000 . 4.200 3.921 3.438 4.204 0.004 10 0 "[ . 1 . 2]" 1
332 1 39 LYS HA 1 41 LYS H 0.000 . 4.570 4.253 4.203 4.284 . 0 0 "[ . 1 . 2]" 1
333 1 40 ASP HA 1 42 TYR H 0.000 . 3.640 3.684 3.675 3.700 0.060 9 0 "[ . 1 . 2]" 1
334 1 14 ILE HA 1 17 LEU QD 0.000 . 7.880 6.042 3.726 6.659 . 0 0 "[ . 1 . 2]" 1
335 1 15 GLY HA2 1 18 HIS HB2 0.000 . 4.320 2.766 2.558 2.831 . 0 0 "[ . 1 . 2]" 1
336 1 15 GLY HA2 1 18 HIS HB3 0.000 . 4.320 4.251 4.001 4.337 0.017 3 0 "[ . 1 . 2]" 1
337 1 15 GLY HA3 1 18 HIS HB2 0.000 . 4.320 2.777 2.731 2.810 . 0 0 "[ . 1 . 2]" 1
338 1 15 GLY HA3 1 18 HIS HB3 0.000 . 4.320 4.362 4.344 4.374 0.054 1 0 "[ . 1 . 2]" 1
339 1 15 GLY QA 1 18 HIS QB 0.000 . 3.640 2.438 2.343 2.475 . 0 0 "[ . 1 . 2]" 1
340 1 16 TRP HA 1 19 ASN HB2 0.000 . 3.920 2.997 2.638 3.555 . 0 0 "[ . 1 . 2]" 1
341 1 16 TRP HA 1 19 ASN HB3 0.000 . 3.920 3.293 2.865 3.682 . 0 0 "[ . 1 . 2]" 1
342 1 16 TRP HA 1 19 ASN QB 0.000 . 3.630 2.689 2.576 2.775 . 0 0 "[ . 1 . 2]" 1
343 1 17 LEU HA 1 20 LEU QB 0.000 . 4.400 4.243 3.809 4.407 0.007 4 0 "[ . 1 . 2]" 1
344 1 18 HIS HA 1 21 GLY H 0.000 . 4.070 4.086 4.076 4.098 0.028 3 0 "[ . 1 . 2]" 1
345 1 20 LEU HA 1 23 GLN HB2 0.000 . 4.350 2.931 1.952 4.403 0.053 14 0 "[ . 1 . 2]" 1
346 1 20 LEU HA 1 23 GLN HB3 0.000 . 4.350 3.433 1.854 4.352 0.002 7 0 "[ . 1 . 2]" 1
347 1 20 LEU HA 1 23 GLN QB 0.000 . 4.030 2.493 1.842 3.891 . 0 0 "[ . 1 . 2]" 1
348 1 20 LEU HA 1 23 GLN QG 0.000 . 5.420 2.745 1.766 3.322 . 0 0 "[ . 1 . 2]" 1
349 1 20 LEU HG 1 23 GLN QG 0.000 . 6.380 5.780 4.817 6.408 0.028 12 0 "[ . 1 . 2]" 1
350 1 20 LEU QD 1 23 GLN QG 0.000 . 8.260 4.781 3.484 5.426 . 0 0 "[ . 1 . 2]" 1
351 1 21 GLY HA2 1 24 ILE H 0.000 . 5.130 4.027 3.760 4.274 . 0 0 "[ . 1 . 2]" 1
352 1 21 GLY HA3 1 24 ILE H 0.000 . 5.130 5.060 4.730 5.144 0.014 7 0 "[ . 1 . 2]" 1
353 1 21 GLY QA 1 24 ILE H 0.000 . 4.700 3.876 3.621 4.074 . 0 0 "[ . 1 . 2]" 1
354 1 21 GLY QA 1 24 ILE QG 0.000 . 7.250 4.503 3.319 5.398 . 0 0 "[ . 1 . 2]" 1
355 1 21 GLY QA 1 24 ILE MD 0.000 . 7.280 4.026 2.173 5.578 . 0 0 "[ . 1 . 2]" 1
356 1 37 SER HA 1 40 ASP H 0.000 . 4.370 3.867 3.757 3.993 . 0 0 "[ . 1 . 2]" 1
357 1 38 ILE HA 1 41 LYS QG 0.000 . 6.380 4.064 3.677 4.450 . 0 0 "[ . 1 . 2]" 1
358 1 38 ILE HA 1 41 LYS QE 0.000 . 6.380 4.628 2.866 6.117 . 0 0 "[ . 1 . 2]" 1
359 1 39 LYS HA 1 42 TYR HE1 0.000 . 5.500 5.525 5.509 5.547 0.047 8 0 "[ . 1 . 2]" 1
360 1 15 GLY HA2 1 18 HIS HD2 0.000 . 5.500 4.819 4.565 4.923 . 0 0 "[ . 1 . 2]" 1
361 1 15 GLY HA2 1 18 HIS HE1 0.000 . 5.500 3.780 3.466 3.861 . 0 0 "[ . 1 . 2]" 1
362 1 15 GLY HA3 1 18 HIS HD2 0.000 . 5.500 5.511 5.502 5.520 0.020 19 0 "[ . 1 . 2]" 1
363 1 15 GLY HA3 1 18 HIS HE1 0.000 . 5.500 5.458 5.185 5.509 0.009 2 0 "[ . 1 . 2]" 1
364 1 16 TRP HA 1 19 ASN HD21 0.000 . 5.380 3.637 3.425 3.773 . 0 0 "[ . 1 . 2]" 1
365 1 16 TRP HA 1 19 ASN HD22 0.000 . 5.380 5.310 5.111 5.404 0.024 14 0 "[ . 1 . 2]" 1
366 1 16 TRP HA 1 19 ASN QD 0.000 . 5.210 3.578 3.376 3.703 . 0 0 "[ . 1 . 2]" 1
367 1 16 TRP HB2 1 19 ASN HD21 0.000 . 7.230 5.480 5.261 5.544 . 0 0 "[ . 1 . 2]" 1
368 1 16 TRP HB2 1 19 ASN HD22 0.000 . 7.230 7.164 6.888 7.253 0.023 4 0 "[ . 1 . 2]" 1
369 1 16 TRP HB3 1 19 ASN HD21 0.000 . 7.230 5.333 5.197 5.517 . 0 0 "[ . 1 . 2]" 1
370 1 16 TRP HB3 1 19 ASN HD22 0.000 . 7.230 7.018 6.878 7.218 . 0 0 "[ . 1 . 2]" 1
371 1 16 TRP QB 1 19 ASN QD 0.000 . 6.310 4.670 4.569 4.771 . 0 0 "[ . 1 . 2]" 1
372 1 38 ILE HA 1 41 LYS H 0.000 . 4.010 3.046 2.913 3.096 . 0 0 "[ . 1 . 2]" 1
373 1 38 ILE HA 1 41 LYS QB 0.000 . 4.730 2.285 2.011 2.383 . 0 0 "[ . 1 . 2]" 1
374 1 36 PRO HA 1 39 LYS H 0.000 . 3.790 3.786 3.692 3.808 0.018 18 0 "[ . 1 . 2]" 1
375 1 38 ILE QG 1 41 LYS H 0.000 . 6.380 5.024 4.014 5.136 . 0 0 "[ . 1 . 2]" 1
376 1 16 TRP HE3 1 20 LEU QD 0.000 . 7.070 2.589 2.291 2.923 . 0 0 "[ . 1 . 2]" 1
377 1 16 TRP HH2 1 20 LEU QD 0.000 . 6.210 5.043 4.707 5.340 . 0 0 "[ . 1 . 2]" 1
378 1 38 ILE HA 1 42 TYR HD1 0.000 . 4.910 3.411 3.291 3.540 . 0 0 "[ . 1 . 2]" 1
379 1 38 ILE HG12 1 42 TYR HD1 0.000 . 5.500 5.201 3.508 5.508 0.008 8 0 "[ . 1 . 2]" 1
380 1 38 ILE HG13 1 42 TYR HD1 0.000 . 5.500 5.240 1.968 5.510 0.010 20 0 "[ . 1 . 2]" 1
381 1 38 ILE QG 1 42 TYR HD1 0.000 . 4.870 4.611 1.958 4.878 0.008 8 0 "[ . 1 . 2]" 1
382 1 38 ILE QG 1 42 TYR HE1 0.000 . 6.380 3.281 2.097 3.605 . 0 0 "[ . 1 . 2]" 1
383 1 5 MET HA 1 9 HIS HE1 0.000 . 5.500 5.297 3.490 5.511 0.011 7 0 "[ . 1 . 2]" 1
384 1 14 ILE QG 1 18 HIS HE1 0.000 . 6.380 5.284 4.525 6.398 0.018 19 0 "[ . 1 . 2]" 1
385 1 16 TRP HZ3 1 20 LEU QD 0.000 . 5.800 3.402 3.069 3.639 . 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 14
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 40.977
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0126
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0160
_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 16 TRP 0.549 0.042 19 0 "[ . 1 . 2]"
1 19 ASN 0.089 0.011 8 0 "[ . 1 . 2]"
1 20 LEU 0.610 0.042 19 0 "[ . 1 . 2]"
1 23 GLN 0.089 0.011 8 0 "[ . 1 . 2]"
1 24 ILE 0.061 0.009 8 0 "[ . 1 . 2]"
1 35 GLY 0.031 0.007 10 0 "[ . 1 . 2]"
1 36 PRO 0.040 0.008 8 0 "[ . 1 . 2]"
1 37 SER 0.448 0.022 15 0 "[ . 1 . 2]"
1 38 ILE 0.831 0.057 10 0 "[ . 1 . 2]"
1 39 LYS 0.031 0.007 10 0 "[ . 1 . 2]"
1 40 ASP 0.040 0.008 8 0 "[ . 1 . 2]"
1 41 LYS 0.448 0.022 15 0 "[ . 1 . 2]"
1 42 TYR 0.831 0.057 10 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 16 TRP O 1 20 LEU H 2.200 . 2.200 2.227 2.215 2.242 0.042 19 0 "[ . 1 . 2]" 2
2 1 16 TRP O 1 20 LEU N 3.200 2.900 3.200 3.191 3.177 3.202 0.002 8 0 "[ . 1 . 2]" 2
3 1 19 ASN O 1 23 GLN H 2.200 . 2.200 2.174 1.996 2.211 0.011 8 0 "[ . 1 . 2]" 2
4 1 19 ASN O 1 23 GLN N 3.200 2.900 3.200 3.105 2.894 3.184 0.006 19 0 "[ . 1 . 2]" 2
5 1 20 LEU O 1 24 ILE H 2.200 . 2.200 2.125 2.001 2.209 0.009 8 0 "[ . 1 . 2]" 2
6 1 20 LEU O 1 24 ILE N 3.200 2.900 3.200 3.011 2.893 3.165 0.007 14 0 "[ . 1 . 2]" 2
7 1 35 GLY O 1 39 LYS H 2.200 . 2.200 2.123 1.993 2.206 0.007 10 0 "[ . 1 . 2]" 2
8 1 35 GLY O 1 39 LYS N 3.200 2.900 3.200 3.073 2.935 3.163 . 0 0 "[ . 1 . 2]" 2
9 1 36 PRO O 1 40 ASP H 2.200 . 2.200 2.156 2.064 2.208 0.008 8 0 "[ . 1 . 2]" 2
10 1 36 PRO O 1 40 ASP N 3.200 2.900 3.200 2.949 2.893 3.016 0.007 18 0 "[ . 1 . 2]" 2
11 1 37 SER O 1 41 LYS H 2.200 . 2.200 2.211 2.195 2.222 0.022 18 0 "[ . 1 . 2]" 2
12 1 37 SER O 1 41 LYS N 3.200 2.900 3.200 2.889 2.878 2.899 0.022 15 0 "[ . 1 . 2]" 2
13 1 38 ILE O 1 42 TYR H 2.200 . 2.200 2.242 2.224 2.257 0.057 10 0 "[ . 1 . 2]" 2
14 1 38 ILE O 1 42 TYR N 3.200 2.900 3.200 2.994 2.944 3.047 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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