NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453353 |
2ys0   |
11150 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ys0
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 461
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 24.934
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0087
_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 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 TRP 0.412 0.085 18 0 "[ . 1 . 2]"
1 9 THR 0.067 0.012 18 0 "[ . 1 . 2]"
1 10 CYS 0.078 0.013 18 0 "[ . 1 . 2]"
1 11 ASN 0.069 0.013 18 0 "[ . 1 . 2]"
1 12 LYS 0.016 0.015 14 0 "[ . 1 . 2]"
1 13 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.125 0.017 18 0 "[ . 1 . 2]"
1 15 CYS 0.011 0.008 13 0 "[ . 1 . 2]"
1 16 GLY 0.008 0.004 13 0 "[ . 1 . 2]"
1 17 GLU 0.016 0.006 8 0 "[ . 1 . 2]"
1 18 LYS 0.031 0.010 10 0 "[ . 1 . 2]"
1 19 ARG 0.146 0.041 19 0 "[ . 1 . 2]"
1 20 LEU 0.089 0.047 16 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.054 0.047 16 0 "[ . 1 . 2]"
1 24 LEU 0.197 0.041 9 0 "[ . 1 . 2]"
1 25 CYS 0.141 0.038 19 0 "[ . 1 . 2]"
1 26 ALA 0.024 0.006 8 0 "[ . 1 . 2]"
1 27 CYS 0.016 0.006 18 0 "[ . 1 . 2]"
1 28 SER 0.011 0.002 19 0 "[ . 1 . 2]"
1 29 ASP 0.108 0.070 15 0 "[ . 1 . 2]"
1 30 ASP 0.105 0.070 15 0 "[ . 1 . 2]"
1 31 CYS 0.103 0.033 17 0 "[ . 1 . 2]"
1 32 LYS 0.004 0.002 9 0 "[ . 1 . 2]"
1 33 ASP 0.000 0.000 13 0 "[ . 1 . 2]"
1 34 GLN 0.013 0.008 13 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 13 0 "[ . 1 . 2]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.070 0.033 17 0 "[ . 1 . 2]"
1 38 CYS 0.033 0.012 18 0 "[ . 1 . 2]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASN 0.007 0.004 10 0 "[ . 1 . 2]"
1 41 TYR 0.025 0.005 19 0 "[ . 1 . 2]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 SER 0.001 0.001 8 0 "[ . 1 . 2]"
1 44 VAL 0.016 0.004 11 0 "[ . 1 . 2]"
1 45 CYS 0.011 0.008 13 0 "[ . 1 . 2]"
1 46 GLN 0.039 0.025 6 0 "[ . 1 . 2]"
1 47 GLY 0.039 0.025 6 0 "[ . 1 . 2]"
1 48 GLU 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 32 LYS H 1 32 LYS HB2 . . 3.670 2.453 2.254 3.590 . 0 0 "[ . 1 . 2]" 1
2 1 32 LYS H 1 32 LYS HG2 . . 4.180 3.123 1.897 4.118 . 0 0 "[ . 1 . 2]" 1
3 1 32 LYS H 1 32 LYS HG3 . . 4.180 3.144 1.916 3.739 . 0 0 "[ . 1 . 2]" 1
4 1 24 LEU H 1 25 CYS H . . 3.490 2.924 2.435 3.240 . 0 0 "[ . 1 . 2]" 1
5 1 25 CYS H 1 25 CYS HB3 . . 4.100 3.075 2.637 3.609 . 0 0 "[ . 1 . 2]" 1
6 1 24 LEU HB3 1 25 CYS H . . 3.970 3.393 2.103 3.879 . 0 0 "[ . 1 . 2]" 1
7 1 24 LEU HB2 1 25 CYS H . . 3.970 2.493 2.241 3.283 . 0 0 "[ . 1 . 2]" 1
8 1 18 LYS HA 1 19 ARG H . . 3.190 2.615 2.319 3.083 . 0 0 "[ . 1 . 2]" 1
9 1 19 ARG H 1 19 ARG HB3 . . 4.030 3.245 2.430 4.071 0.041 19 0 "[ . 1 . 2]" 1
10 1 26 ALA H 1 37 CYS HA . . 3.820 2.894 2.192 3.794 . 0 0 "[ . 1 . 2]" 1
11 1 25 CYS HB2 1 26 ALA H . . 3.310 2.360 1.931 2.761 . 0 0 "[ . 1 . 2]" 1
12 1 26 ALA H 1 31 CYS HB2 . . 4.120 3.945 3.535 4.124 0.004 17 0 "[ . 1 . 2]" 1
13 1 23 SER HA 1 24 LEU H . . 3.550 2.232 2.138 2.415 . 0 0 "[ . 1 . 2]" 1
14 1 24 LEU H 1 24 LEU HG . . 3.940 2.300 1.917 3.981 0.041 9 0 "[ . 1 . 2]" 1
15 1 8 TRP H 1 9 THR H . . 3.430 2.862 2.028 3.346 . 0 0 "[ . 1 . 2]" 1
16 1 8 TRP HB2 1 9 THR H . . 4.720 4.083 2.253 4.458 . 0 0 "[ . 1 . 2]" 1
17 1 9 THR H 1 9 THR MG . . 3.650 2.958 1.992 3.307 . 0 0 "[ . 1 . 2]" 1
18 1 9 THR H 1 9 THR HB . . 4.160 3.852 3.622 3.945 . 0 0 "[ . 1 . 2]" 1
19 1 7 GLY QA 1 9 THR H . . 4.450 3.629 3.195 4.098 . 0 0 "[ . 1 . 2]" 1
20 1 17 GLU HA 1 18 LYS H . . 2.810 2.414 2.257 2.653 . 0 0 "[ . 1 . 2]" 1
21 1 17 GLU HB3 1 18 LYS H . . 4.010 3.784 3.569 4.016 0.006 8 0 "[ . 1 . 2]" 1
22 1 17 GLU HB2 1 18 LYS H . . 3.410 2.446 2.057 2.824 . 0 0 "[ . 1 . 2]" 1
23 1 18 LYS H 1 18 LYS QB . . 3.050 2.670 2.218 3.060 0.010 10 0 "[ . 1 . 2]" 1
24 1 18 LYS H 1 18 LYS HG2 . . 4.210 3.170 1.918 4.191 . 0 0 "[ . 1 . 2]" 1
25 1 34 GLN HB3 1 35 GLY H . . 4.370 2.999 2.706 3.201 . 0 0 "[ . 1 . 2]" 1
26 1 34 GLN H 1 35 GLY H . . 3.160 2.894 2.521 3.042 . 0 0 "[ . 1 . 2]" 1
27 1 34 GLN HB2 1 35 GLY H . . 4.220 2.330 2.123 2.746 . 0 0 "[ . 1 . 2]" 1
28 1 41 TYR H 1 42 SER H . . 4.050 2.630 2.285 2.979 . 0 0 "[ . 1 . 2]" 1
29 1 41 TYR H 1 41 TYR QD . . 4.380 4.129 3.899 4.192 . 0 0 "[ . 1 . 2]" 1
30 1 38 CYS HB2 1 41 TYR H . . 4.660 3.555 3.063 4.295 . 0 0 "[ . 1 . 2]" 1
31 1 41 TYR H 1 41 TYR HB2 . . 3.200 2.783 2.565 2.992 . 0 0 "[ . 1 . 2]" 1
32 1 26 ALA H 1 38 CYS H . . 3.920 3.227 2.636 3.909 . 0 0 "[ . 1 . 2]" 1
33 1 37 CYS HA 1 38 CYS H . . 2.900 2.188 2.138 2.399 . 0 0 "[ . 1 . 2]" 1
34 1 38 CYS H 1 38 CYS HB3 . . 4.120 3.576 3.544 3.607 . 0 0 "[ . 1 . 2]" 1
35 1 38 CYS H 1 38 CYS HB2 . . 4.120 2.638 2.273 2.877 . 0 0 "[ . 1 . 2]" 1
36 1 48 GLU H 1 48 GLU QG . . 4.910 4.112 3.914 4.430 . 0 0 "[ . 1 . 2]" 1
37 1 29 ASP H 1 30 ASP H . . 3.720 2.846 2.472 3.368 . 0 0 "[ . 1 . 2]" 1
38 1 28 SER HA 1 29 ASP H . . 3.040 2.432 2.231 2.579 . 0 0 "[ . 1 . 2]" 1
39 1 29 ASP H 1 29 ASP HB3 . . 4.030 3.030 2.216 3.622 . 0 0 "[ . 1 . 2]" 1
40 1 29 ASP H 1 29 ASP HB2 . . 4.030 2.792 2.305 3.607 . 0 0 "[ . 1 . 2]" 1
41 1 29 ASP HA 1 31 CYS H . . 4.330 4.072 3.420 4.328 . 0 0 "[ . 1 . 2]" 1
42 1 31 CYS H 1 31 CYS HB2 . . 3.690 3.546 3.486 3.699 0.009 6 0 "[ . 1 . 2]" 1
43 1 31 CYS H 1 31 CYS HB3 . . 3.020 2.310 2.177 2.733 . 0 0 "[ . 1 . 2]" 1
44 1 28 SER HG 1 31 CYS H . . 4.300 3.119 1.996 4.290 . 0 0 "[ . 1 . 2]" 1
45 1 32 LYS H 1 33 ASP H . . 3.330 2.845 2.573 2.949 . 0 0 "[ . 1 . 2]" 1
46 1 33 ASP H 1 33 ASP QB . . 3.030 2.365 2.210 2.674 . 0 0 "[ . 1 . 2]" 1
47 1 32 LYS HB2 1 33 ASP H . . 3.850 2.705 2.307 3.756 . 0 0 "[ . 1 . 2]" 1
48 1 32 LYS HB3 1 33 ASP H . . 3.850 3.443 3.131 3.850 0.000 15 0 "[ . 1 . 2]" 1
49 1 16 GLY H 1 17 GLU H . . 3.270 2.327 2.072 2.830 . 0 0 "[ . 1 . 2]" 1
50 1 17 GLU H 1 28 SER HA . . 4.080 2.781 2.304 3.202 . 0 0 "[ . 1 . 2]" 1
51 1 17 GLU H 1 17 GLU HB3 . . 3.150 2.920 2.565 3.151 0.001 11 0 "[ . 1 . 2]" 1
52 1 17 GLU H 1 17 GLU HG2 . . 3.400 2.442 1.989 3.339 . 0 0 "[ . 1 . 2]" 1
53 1 17 GLU H 1 17 GLU HG3 . . 3.400 2.763 1.900 3.247 . 0 0 "[ . 1 . 2]" 1
54 1 35 GLY H 1 36 ASP H . . 3.120 2.104 1.961 2.274 . 0 0 "[ . 1 . 2]" 1
55 1 31 CYS HA 1 36 ASP H . . 3.930 3.040 2.435 3.726 . 0 0 "[ . 1 . 2]" 1
56 1 31 CYS HB2 1 36 ASP H . . 4.070 2.731 2.346 3.382 . 0 0 "[ . 1 . 2]" 1
57 1 34 GLN HB2 1 36 ASP H . . 4.220 3.522 3.015 3.951 . 0 0 "[ . 1 . 2]" 1
58 1 36 ASP H 1 37 CYS H . . 3.180 2.509 1.800 2.884 . 0 0 "[ . 1 . 2]" 1
59 1 46 GLN H 1 47 GLY H . . 4.380 3.801 2.661 4.405 0.025 6 0 "[ . 1 . 2]" 1
60 1 42 SER QB 1 46 GLN H . . 4.140 3.707 3.335 4.047 . 0 0 "[ . 1 . 2]" 1
61 1 46 GLN H 1 46 GLN QG . . 3.900 2.639 2.169 3.082 . 0 0 "[ . 1 . 2]" 1
62 1 45 CYS HB2 1 46 GLN H . . 4.170 2.189 1.913 2.600 . 0 0 "[ . 1 . 2]" 1
63 1 45 CYS HB3 1 46 GLN H . . 4.680 3.144 2.870 3.780 . 0 0 "[ . 1 . 2]" 1
64 1 43 SER HB2 1 44 VAL H . . 4.520 3.656 2.602 4.152 . 0 0 "[ . 1 . 2]" 1
65 1 43 SER HB3 1 44 VAL H . . 4.520 3.038 2.571 3.911 . 0 0 "[ . 1 . 2]" 1
66 1 44 VAL H 1 44 VAL HB . . 3.190 2.487 2.435 2.543 . 0 0 "[ . 1 . 2]" 1
67 1 28 SER QB 1 30 ASP H . . 4.160 3.163 2.423 3.758 . 0 0 "[ . 1 . 2]" 1
68 1 13 PHE H 1 13 PHE QD . . 4.130 3.143 2.058 4.077 . 0 0 "[ . 1 . 2]" 1
69 1 13 PHE H 1 13 PHE HB2 . . 3.890 2.346 2.192 2.650 . 0 0 "[ . 1 . 2]" 1
70 1 13 PHE H 1 13 PHE HB3 . . 3.890 3.311 2.742 3.598 . 0 0 "[ . 1 . 2]" 1
71 1 12 LYS HB2 1 13 PHE H . . 4.150 2.778 2.049 3.703 . 0 0 "[ . 1 . 2]" 1
72 1 12 LYS HB3 1 13 PHE H . . 4.150 2.972 2.251 3.900 . 0 0 "[ . 1 . 2]" 1
73 1 15 CYS H 1 16 GLY H . . 4.590 4.328 4.156 4.560 . 0 0 "[ . 1 . 2]" 1
74 1 14 ARG H 1 15 CYS H . . 3.030 2.956 2.851 3.033 0.003 18 0 "[ . 1 . 2]" 1
75 1 12 LYS HA 1 15 CYS H . . 3.960 3.880 3.775 3.961 0.001 7 0 "[ . 1 . 2]" 1
76 1 15 CYS H 1 15 CYS HB3 . . 3.730 3.596 3.561 3.622 . 0 0 "[ . 1 . 2]" 1
77 1 15 CYS H 1 15 CYS HB2 . . 3.080 2.737 2.377 2.928 . 0 0 "[ . 1 . 2]" 1
78 1 14 ARG HB3 1 15 CYS H . . 4.280 3.431 3.095 3.634 . 0 0 "[ . 1 . 2]" 1
79 1 14 ARG HB2 1 15 CYS H . . 4.280 2.463 2.286 2.632 . 0 0 "[ . 1 . 2]" 1
80 1 11 ASN H 1 14 ARG H . . 4.110 3.672 3.510 3.865 . 0 0 "[ . 1 . 2]" 1
81 1 13 PHE HB3 1 14 ARG H . . 4.020 2.993 2.222 3.718 . 0 0 "[ . 1 . 2]" 1
82 1 14 ARG H 1 14 ARG HG3 . . 3.840 3.053 2.146 3.635 . 0 0 "[ . 1 . 2]" 1
83 1 14 ARG H 1 14 ARG HG2 . . 3.840 2.471 1.892 3.840 . 0 0 "[ . 1 . 2]" 1
84 1 26 ALA HA 1 27 CYS H . . 3.230 2.173 2.141 2.304 . 0 0 "[ . 1 . 2]" 1
85 1 27 CYS H 1 27 CYS HB2 . . 3.920 2.549 2.385 2.715 . 0 0 "[ . 1 . 2]" 1
86 1 13 PHE HB2 1 14 ARG H . . 4.020 2.869 2.361 3.574 . 0 0 "[ . 1 . 2]" 1
87 1 31 CYS HA 1 34 GLN H . . 3.790 3.522 3.141 3.798 0.008 13 0 "[ . 1 . 2]" 1
88 1 33 ASP QB 1 34 GLN H . . 3.380 2.244 2.069 2.569 . 0 0 "[ . 1 . 2]" 1
89 1 34 GLN H 1 34 GLN HG2 . . 3.950 3.134 2.308 3.945 . 0 0 "[ . 1 . 2]" 1
90 1 34 GLN H 1 34 GLN HB2 . . 3.150 2.327 2.180 2.446 . 0 0 "[ . 1 . 2]" 1
91 1 34 GLN H 1 36 ASP H . . 4.940 4.743 4.374 4.936 . 0 0 "[ . 1 . 2]" 1
92 1 34 GLN H 1 34 GLN HB3 . . 3.740 3.551 3.483 3.589 . 0 0 "[ . 1 . 2]" 1
93 1 10 CYS HB3 1 11 ASN H . . 3.390 2.759 2.272 3.181 . 0 0 "[ . 1 . 2]" 1
94 1 10 CYS HB2 1 11 ASN H . . 4.190 3.997 3.620 4.203 0.013 18 0 "[ . 1 . 2]" 1
95 1 11 ASN H 1 14 ARG HG3 . . 4.530 2.525 1.901 3.922 . 0 0 "[ . 1 . 2]" 1
96 1 44 VAL H 1 45 CYS H . . 3.080 2.446 2.282 2.613 . 0 0 "[ . 1 . 2]" 1
97 1 45 CYS H 1 46 GLN H . . 3.260 2.798 2.584 2.903 . 0 0 "[ . 1 . 2]" 1
98 1 41 TYR HA 1 45 CYS H . . 4.150 3.756 3.434 4.038 . 0 0 "[ . 1 . 2]" 1
99 1 45 CYS H 1 45 CYS HB3 . . 3.930 3.590 3.563 3.621 . 0 0 "[ . 1 . 2]" 1
100 1 45 CYS H 1 45 CYS HB2 . . 3.230 2.431 2.319 2.612 . 0 0 "[ . 1 . 2]" 1
101 1 44 VAL HB 1 45 CYS H . . 3.490 2.383 2.350 2.536 . 0 0 "[ . 1 . 2]" 1
102 1 44 VAL MG1 1 45 CYS H . . 4.270 3.252 3.132 3.346 . 0 0 "[ . 1 . 2]" 1
103 1 42 SER QB 1 45 CYS H . . 5.500 5.104 4.832 5.316 . 0 0 "[ . 1 . 2]" 1
104 1 42 SER H 1 43 SER H . . 4.240 2.571 2.499 2.789 . 0 0 "[ . 1 . 2]" 1
105 1 26 ALA HA 1 28 SER H . . 5.150 4.006 3.782 4.356 . 0 0 "[ . 1 . 2]" 1
106 1 27 CYS H 1 28 SER H . . 3.190 3.067 2.859 3.192 0.002 19 0 "[ . 1 . 2]" 1
107 1 28 SER H 1 28 SER HG . . 4.260 3.064 1.919 4.262 0.002 17 0 "[ . 1 . 2]" 1
108 1 28 SER H 1 28 SER QB . . 3.420 2.817 2.428 3.041 . 0 0 "[ . 1 . 2]" 1
109 1 28 SER H 1 31 CYS HB3 . . 4.000 3.011 2.188 4.000 0.000 9 0 "[ . 1 . 2]" 1
110 1 19 ARG HA 1 20 LEU H . . 2.960 2.380 2.141 2.723 . 0 0 "[ . 1 . 2]" 1
111 1 20 LEU H 1 20 LEU HG . . 4.390 3.508 2.353 4.388 . 0 0 "[ . 1 . 2]" 1
112 1 16 GLY H 1 41 TYR QE . . 4.730 4.077 2.774 4.734 0.004 13 0 "[ . 1 . 2]" 1
113 1 16 GLY H 1 28 SER HA . . 3.930 2.674 2.024 3.346 . 0 0 "[ . 1 . 2]" 1
114 1 15 CYS HB3 1 16 GLY H . . 4.250 3.734 3.186 4.032 . 0 0 "[ . 1 . 2]" 1
115 1 15 CYS HB2 1 16 GLY H . . 4.820 4.356 4.026 4.565 . 0 0 "[ . 1 . 2]" 1
116 1 10 CYS H 1 40 ASN HD21 . . 4.690 3.279 2.335 4.447 . 0 0 "[ . 1 . 2]" 1
117 1 8 TRP HE1 1 24 LEU MD1 . . 4.190 2.465 2.020 3.878 . 0 0 "[ . 1 . 2]" 1
118 1 8 TRP H 1 8 TRP HD1 . . 4.520 3.508 2.299 4.541 0.021 18 0 "[ . 1 . 2]" 1
119 1 8 TRP HB3 1 9 THR H . . 4.720 4.209 2.736 4.481 . 0 0 "[ . 1 . 2]" 1
120 1 11 ASN H 1 44 VAL MG1 . . 4.620 3.690 3.171 4.228 . 0 0 "[ . 1 . 2]" 1
121 1 11 ASN H 1 14 ARG HG2 . . 4.530 3.587 2.779 4.534 0.004 10 0 "[ . 1 . 2]" 1
122 1 11 ASN H 1 14 ARG HD2 . . 4.960 4.311 2.693 4.813 . 0 0 "[ . 1 . 2]" 1
123 1 11 ASN H 1 27 CYS HB3 . . 5.350 4.133 3.714 4.438 . 0 0 "[ . 1 . 2]" 1
124 1 11 ASN H 1 15 CYS H . . 4.660 3.745 3.160 4.113 . 0 0 "[ . 1 . 2]" 1
125 1 16 GLY H 1 27 CYS HB3 . . 4.580 4.009 3.458 4.486 . 0 0 "[ . 1 . 2]" 1
126 1 17 GLU H 1 27 CYS HB2 . . 4.670 4.282 3.723 4.667 . 0 0 "[ . 1 . 2]" 1
127 1 18 LYS QB 1 19 ARG H . . 4.210 2.913 1.985 4.054 . 0 0 "[ . 1 . 2]" 1
128 1 20 LEU H 1 20 LEU MD1 . . 5.070 3.699 1.751 4.584 . 0 0 "[ . 1 . 2]" 1
129 1 20 LEU H 1 20 LEU MD2 . . 5.360 2.599 1.871 4.386 . 0 0 "[ . 1 . 2]" 1
130 1 24 LEU HG 1 25 CYS H . . 4.760 4.340 4.125 4.769 0.009 18 0 "[ . 1 . 2]" 1
131 1 23 SER HA 1 25 CYS H . . 4.550 4.304 4.017 4.550 0.000 12 0 "[ . 1 . 2]" 1
132 1 25 CYS HA 1 26 ALA H . . 3.060 2.488 2.275 2.647 . 0 0 "[ . 1 . 2]" 1
133 1 17 GLU H 1 28 SER H . . 5.110 4.763 4.246 5.100 . 0 0 "[ . 1 . 2]" 1
134 1 28 SER H 1 31 CYS H . . 5.500 3.857 3.518 4.606 . 0 0 "[ . 1 . 2]" 1
135 1 31 CYS H 1 32 LYS H . . 3.480 2.760 2.093 2.933 . 0 0 "[ . 1 . 2]" 1
136 1 33 ASP QB 1 35 GLY H . . 5.070 4.819 4.648 5.070 0.000 13 0 "[ . 1 . 2]" 1
137 1 34 GLN HB3 1 36 ASP H . . 4.480 4.020 3.576 4.342 . 0 0 "[ . 1 . 2]" 1
138 1 22 ARG HB3 1 23 SER H . . 5.090 4.194 3.394 4.656 . 0 0 "[ . 1 . 2]" 1
139 1 28 SER QB 1 29 ASP H . . 3.410 2.577 2.085 3.412 0.002 16 0 "[ . 1 . 2]" 1
140 1 31 CYS HB2 1 35 GLY H . . 5.160 3.962 3.506 4.682 . 0 0 "[ . 1 . 2]" 1
141 1 26 ALA MB 1 38 CYS H . . 5.000 4.719 4.389 5.005 0.005 17 0 "[ . 1 . 2]" 1
142 1 40 ASN HD21 1 44 VAL MG1 . . 4.840 4.219 3.690 4.641 . 0 0 "[ . 1 . 2]" 1
143 1 10 CYS H 1 40 ASN HD22 . . 4.690 2.775 1.817 4.690 0.000 9 0 "[ . 1 . 2]" 1
144 1 39 ILE HA 1 41 TYR H . . 4.560 4.058 3.784 4.477 . 0 0 "[ . 1 . 2]" 1
145 1 41 TYR HA 1 44 VAL H . . 4.640 3.934 3.643 4.303 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS H 1 18 LYS HG3 . . 4.210 3.356 1.900 4.179 . 0 0 "[ . 1 . 2]" 1
147 1 19 ARG H 1 19 ARG HG3 . . 4.780 3.704 2.190 4.714 . 0 0 "[ . 1 . 2]" 1
148 1 20 LEU H 1 20 LEU HB3 . . 4.120 3.325 2.215 4.060 . 0 0 "[ . 1 . 2]" 1
149 1 17 GLU HG2 1 18 LYS H . . 4.970 4.720 4.216 4.969 . 0 0 "[ . 1 . 2]" 1
150 1 22 ARG HB2 1 23 SER H . . 5.090 4.381 2.876 4.630 . 0 0 "[ . 1 . 2]" 1
151 1 33 ASP H 1 34 GLN H . . 3.220 2.745 2.501 2.909 . 0 0 "[ . 1 . 2]" 1
152 1 31 CYS HB3 1 37 CYS H . . 5.070 4.680 3.511 5.069 . 0 0 "[ . 1 . 2]" 1
153 1 39 ILE H 1 40 ASN H . . 4.900 2.771 2.525 3.018 . 0 0 "[ . 1 . 2]" 1
154 1 38 CYS HB3 1 41 TYR H . . 4.660 4.431 3.846 4.665 0.005 19 0 "[ . 1 . 2]" 1
155 1 41 TYR QD 1 42 SER H . . 5.000 2.814 2.402 3.457 . 0 0 "[ . 1 . 2]" 1
156 1 43 SER H 1 45 CYS H . . 4.900 4.352 4.203 4.535 . 0 0 "[ . 1 . 2]" 1
157 1 28 SER HG 1 30 ASP H . . 4.500 2.873 1.900 4.467 . 0 0 "[ . 1 . 2]" 1
158 1 41 TYR H 1 41 TYR HB3 . . 3.200 2.371 2.199 2.496 . 0 0 "[ . 1 . 2]" 1
159 1 25 CYS H 1 26 ALA H . . 5.090 4.432 4.364 4.492 . 0 0 "[ . 1 . 2]" 1
160 1 17 GLU H 1 27 CYS H . . 5.500 5.223 4.310 5.506 0.006 8 0 "[ . 1 . 2]" 1
161 1 17 GLU HG2 1 27 CYS H . . 5.220 3.581 2.461 4.243 . 0 0 "[ . 1 . 2]" 1
162 1 17 GLU HG3 1 27 CYS H . . 5.220 3.903 3.019 4.521 . 0 0 "[ . 1 . 2]" 1
163 1 39 ILE H 1 39 ILE MG . . 4.080 2.132 1.943 2.266 . 0 0 "[ . 1 . 2]" 1
164 1 39 ILE MG 1 40 ASN H . . 3.840 1.992 1.828 2.157 . 0 0 "[ . 1 . 2]" 1
165 1 27 CYS HB3 1 41 TYR QD . . 4.050 3.475 2.571 4.038 . 0 0 "[ . 1 . 2]" 1
166 1 27 CYS HB3 1 41 TYR QE . . 4.670 3.482 2.633 4.164 . 0 0 "[ . 1 . 2]" 1
167 1 10 CYS HB3 1 27 CYS HB3 . . 4.320 3.224 2.811 3.660 . 0 0 "[ . 1 . 2]" 1
168 1 14 ARG HB3 1 27 CYS HB3 . . 4.230 2.941 2.164 3.754 . 0 0 "[ . 1 . 2]" 1
169 1 14 ARG HB2 1 27 CYS HB3 . . 4.230 3.411 2.809 4.143 . 0 0 "[ . 1 . 2]" 1
170 1 11 ASN H 1 14 ARG HD3 . . 4.960 3.997 2.286 4.970 0.010 13 0 "[ . 1 . 2]" 1
171 1 20 LEU H 1 20 LEU HB2 . . 4.120 3.332 2.174 4.073 . 0 0 "[ . 1 . 2]" 1
172 1 20 LEU HB2 1 20 LEU MD1 . . 3.550 2.512 1.994 3.193 . 0 0 "[ . 1 . 2]" 1
173 1 20 LEU HB3 1 23 SER QB . . 4.530 3.424 1.985 4.534 0.004 10 0 "[ . 1 . 2]" 1
174 1 20 LEU HB3 1 20 LEU MD1 . . 3.550 2.472 2.041 3.123 . 0 0 "[ . 1 . 2]" 1
175 1 22 ARG HA 1 22 ARG QD . . 4.250 3.082 2.002 4.246 . 0 0 "[ . 1 . 2]" 1
176 1 9 THR HB 1 10 CYS H . . 3.710 3.092 2.200 3.720 0.010 13 0 "[ . 1 . 2]" 1
177 1 8 TRP HZ3 1 25 CYS HB3 . . 4.460 3.519 2.234 4.476 0.016 13 0 "[ . 1 . 2]" 1
178 1 25 CYS HB3 1 26 ALA H . . 3.960 3.755 3.336 3.957 . 0 0 "[ . 1 . 2]" 1
179 1 8 TRP HE3 1 25 CYS HB3 . . 4.300 3.233 2.090 4.238 . 0 0 "[ . 1 . 2]" 1
180 1 8 TRP HE3 1 25 CYS HB2 . . 4.840 4.432 3.244 4.853 0.013 8 0 "[ . 1 . 2]" 1
181 1 25 CYS HB2 1 38 CYS H . . 4.020 2.548 1.982 2.962 . 0 0 "[ . 1 . 2]" 1
182 1 39 ILE HA 1 39 ILE MD . . 3.830 3.192 2.009 3.754 . 0 0 "[ . 1 . 2]" 1
183 1 39 ILE HB 1 39 ILE MD . . 3.600 2.260 2.092 2.396 . 0 0 "[ . 1 . 2]" 1
184 1 38 CYS HB3 1 39 ILE H . . 4.790 2.743 2.300 3.145 . 0 0 "[ . 1 . 2]" 1
185 1 38 CYS HB3 1 40 ASN H . . 4.800 2.874 2.251 3.339 . 0 0 "[ . 1 . 2]" 1
186 1 10 CYS H 1 38 CYS HB2 . . 4.670 3.574 2.514 4.607 . 0 0 "[ . 1 . 2]" 1
187 1 38 CYS HB2 1 40 ASN H . . 4.800 3.275 2.637 4.014 . 0 0 "[ . 1 . 2]" 1
188 1 33 ASP QB 1 34 GLN HG2 . . 4.730 3.926 3.143 4.703 . 0 0 "[ . 1 . 2]" 1
189 1 10 CYS HB3 1 44 VAL HB . . 4.540 3.456 2.852 3.941 . 0 0 "[ . 1 . 2]" 1
190 1 10 CYS HB3 1 41 TYR QD . . 4.670 3.924 3.321 4.625 . 0 0 "[ . 1 . 2]" 1
191 1 10 CYS HB3 1 41 TYR HA . . 4.280 3.296 2.591 3.841 . 0 0 "[ . 1 . 2]" 1
192 1 10 CYS HB3 1 44 VAL MG2 . . 4.360 4.095 3.597 4.360 . 0 0 "[ . 1 . 2]" 1
193 1 10 CYS H 1 10 CYS HB2 . . 3.630 2.382 2.223 2.702 . 0 0 "[ . 1 . 2]" 1
194 1 10 CYS HB2 1 41 TYR QD . . 5.460 4.022 3.247 4.789 . 0 0 "[ . 1 . 2]" 1
195 1 10 CYS HB2 1 44 VAL HB . . 4.090 3.082 2.573 3.513 . 0 0 "[ . 1 . 2]" 1
196 1 37 CYS HB3 1 41 TYR HB3 . . 4.400 2.671 2.000 3.284 . 0 0 "[ . 1 . 2]" 1
197 1 31 CYS HB2 1 37 CYS H . . 4.150 3.007 1.889 3.482 . 0 0 "[ . 1 . 2]" 1
198 1 31 CYS HB3 1 32 LYS H . . 4.490 3.715 3.554 4.237 . 0 0 "[ . 1 . 2]" 1
199 1 31 CYS HB2 1 37 CYS HA . . 3.370 2.822 2.236 3.403 0.033 17 0 "[ . 1 . 2]" 1
200 1 31 CYS HB3 1 37 CYS HA . . 4.020 3.683 3.242 4.024 0.004 12 0 "[ . 1 . 2]" 1
201 1 37 CYS HB2 1 41 TYR HB2 . . 4.400 3.961 3.152 4.399 . 0 0 "[ . 1 . 2]" 1
202 1 39 ILE H 1 39 ILE HB . . 3.880 2.554 2.474 2.704 . 0 0 "[ . 1 . 2]" 1
203 1 17 GLU H 1 28 SER QB . . 4.310 2.937 1.882 3.870 . 0 0 "[ . 1 . 2]" 1
204 1 17 GLU HG2 1 28 SER QB . . 4.180 3.467 1.987 4.181 0.001 8 0 "[ . 1 . 2]" 1
205 1 17 GLU HG3 1 28 SER QB . . 4.180 2.818 2.049 3.901 . 0 0 "[ . 1 . 2]" 1
206 1 15 CYS HB3 1 45 CYS HB2 . . 4.580 4.454 4.219 4.579 . 0 0 "[ . 1 . 2]" 1
207 1 41 TYR QE 1 45 CYS HB3 . . 4.310 4.160 3.831 4.311 0.001 10 0 "[ . 1 . 2]" 1
208 1 15 CYS HB3 1 45 CYS HB3 . . 3.730 3.070 2.781 3.228 . 0 0 "[ . 1 . 2]" 1
209 1 41 TYR QD 1 45 CYS HB2 . . 4.320 3.755 3.387 4.095 . 0 0 "[ . 1 . 2]" 1
210 1 23 SER QB 1 24 LEU H . . 4.050 3.172 2.431 3.806 . 0 0 "[ . 1 . 2]" 1
211 1 23 SER QB 1 25 CYS H . . 3.660 3.267 2.833 3.639 . 0 0 "[ . 1 . 2]" 1
212 1 20 LEU HB2 1 23 SER QB . . 4.530 2.957 1.970 4.285 . 0 0 "[ . 1 . 2]" 1
213 1 20 LEU HG 1 23 SER QB . . 4.480 4.054 2.599 4.482 0.002 18 0 "[ . 1 . 2]" 1
214 1 20 LEU MD1 1 23 SER QB . . 4.220 3.001 1.882 4.267 0.047 16 0 "[ . 1 . 2]" 1
215 1 39 ILE HA 1 39 ILE HG13 . . 4.240 2.553 2.333 2.948 . 0 0 "[ . 1 . 2]" 1
216 1 39 ILE HA 1 39 ILE HG12 . . 4.240 3.457 3.216 3.794 . 0 0 "[ . 1 . 2]" 1
217 1 39 ILE HA 1 39 ILE MG . . 3.470 3.193 3.180 3.202 . 0 0 "[ . 1 . 2]" 1
218 1 41 TYR HA 1 44 VAL HB . . 4.560 3.552 3.082 3.966 . 0 0 "[ . 1 . 2]" 1
219 1 10 CYS HB2 1 41 TYR HA . . 3.980 2.399 2.055 2.815 . 0 0 "[ . 1 . 2]" 1
220 1 41 TYR HA 1 41 TYR QD . . 3.650 2.929 2.431 3.256 . 0 0 "[ . 1 . 2]" 1
221 1 41 TYR HA 1 45 CYS HB2 . . 4.620 4.368 4.174 4.565 . 0 0 "[ . 1 . 2]" 1
222 1 41 TYR HA 1 44 VAL MG2 . . 4.410 4.097 3.573 4.390 . 0 0 "[ . 1 . 2]" 1
223 1 42 SER HA 1 44 VAL H . . 4.990 4.187 3.698 4.498 . 0 0 "[ . 1 . 2]" 1
224 1 42 SER HA 1 46 GLN HB3 . . 5.050 4.130 3.707 4.669 . 0 0 "[ . 1 . 2]" 1
225 1 41 TYR QE 1 46 GLN QG . . 4.190 3.704 2.897 4.188 . 0 0 "[ . 1 . 2]" 1
226 1 46 GLN HA 1 46 GLN QG . . 3.630 2.515 2.236 3.054 . 0 0 "[ . 1 . 2]" 1
227 1 42 SER QB 1 46 GLN QG . . 3.790 3.296 2.210 3.790 . 0 0 "[ . 1 . 2]" 1
228 1 33 ASP QB 1 34 GLN HG3 . . 4.730 4.067 3.273 4.726 . 0 0 "[ . 1 . 2]" 1
229 1 34 GLN H 1 34 GLN HG3 . . 3.950 3.124 2.416 3.877 . 0 0 "[ . 1 . 2]" 1
230 1 34 GLN HA 1 34 GLN HG3 . . 4.080 3.329 2.588 3.760 . 0 0 "[ . 1 . 2]" 1
231 1 32 LYS HA 1 32 LYS HG3 . . 3.950 3.159 2.175 3.803 . 0 0 "[ . 1 . 2]" 1
232 1 32 LYS H 1 32 LYS HB3 . . 3.670 3.512 2.401 3.602 . 0 0 "[ . 1 . 2]" 1
233 1 12 LYS HA 1 15 CYS HB2 . . 4.520 3.750 3.248 4.208 . 0 0 "[ . 1 . 2]" 1
234 1 32 LYS HA 1 32 LYS HG2 . . 3.950 2.864 2.247 3.761 . 0 0 "[ . 1 . 2]" 1
235 1 12 LYS HA 1 44 VAL MG1 . . 3.810 3.037 2.377 3.576 . 0 0 "[ . 1 . 2]" 1
236 1 31 CYS HA 1 34 GLN HB3 . . 4.450 4.265 3.798 4.455 0.005 17 0 "[ . 1 . 2]" 1
237 1 19 ARG H 1 19 ARG HB2 . . 4.030 3.067 2.290 4.049 0.019 18 0 "[ . 1 . 2]" 1
238 1 42 SER QB 1 46 GLN HB2 . . 4.240 2.376 1.981 2.981 . 0 0 "[ . 1 . 2]" 1
239 1 42 SER QB 1 46 GLN HB3 . . 4.240 3.626 3.048 4.204 . 0 0 "[ . 1 . 2]" 1
240 1 14 ARG HA 1 14 ARG HG2 . . 3.960 2.695 2.307 2.931 . 0 0 "[ . 1 . 2]" 1
241 1 32 LYS HA 1 32 LYS QD . . 4.380 3.121 1.988 4.380 0.000 15 0 "[ . 1 . 2]" 1
242 1 18 LYS HA 1 18 LYS QD . . 4.360 3.621 2.384 4.329 . 0 0 "[ . 1 . 2]" 1
243 1 12 LYS HA 1 12 LYS QD . . 4.120 2.834 2.003 4.135 0.015 14 0 "[ . 1 . 2]" 1
244 1 19 ARG HA 1 19 ARG HG2 . . 3.880 3.158 2.318 3.855 . 0 0 "[ . 1 . 2]" 1
245 1 19 ARG HA 1 19 ARG HG3 . . 3.880 3.221 2.313 3.880 . 0 0 "[ . 1 . 2]" 1
246 1 24 LEU HA 1 24 LEU HG . . 4.120 2.958 2.459 3.205 . 0 0 "[ . 1 . 2]" 1
247 1 34 GLN HA 1 34 GLN HG2 . . 4.080 2.517 2.159 3.721 . 0 0 "[ . 1 . 2]" 1
248 1 14 ARG HA 1 14 ARG HG3 . . 3.960 3.554 2.595 3.844 . 0 0 "[ . 1 . 2]" 1
249 1 22 ARG HA 1 22 ARG HG2 . . 4.230 3.117 2.360 4.191 . 0 0 "[ . 1 . 2]" 1
250 1 22 ARG HA 1 22 ARG HG3 . . 4.230 3.123 2.211 3.917 . 0 0 "[ . 1 . 2]" 1
251 1 17 GLU HA 1 18 LYS QB . . 4.840 4.374 4.133 4.718 . 0 0 "[ . 1 . 2]" 1
252 1 20 LEU HA 1 20 LEU MD1 . . 4.700 3.481 1.963 4.104 . 0 0 "[ . 1 . 2]" 1
253 1 24 LEU HA 1 24 LEU MD1 . . 3.970 3.883 3.773 3.942 . 0 0 "[ . 1 . 2]" 1
254 1 8 TRP HZ2 1 24 LEU MD1 . . 4.530 3.087 2.430 4.156 . 0 0 "[ . 1 . 2]" 1
255 1 8 TRP HD1 1 24 LEU MD1 . . 4.530 3.227 2.494 3.966 . 0 0 "[ . 1 . 2]" 1
256 1 8 TRP HA 1 24 LEU MD1 . . 4.570 3.910 2.482 4.587 0.017 8 0 "[ . 1 . 2]" 1
257 1 26 ALA H 1 26 ALA MB . . 3.160 2.486 2.155 2.698 . 0 0 "[ . 1 . 2]" 1
258 1 26 ALA MB 1 27 CYS H . . 3.690 3.109 2.606 3.395 . 0 0 "[ . 1 . 2]" 1
259 1 26 ALA MB 1 31 CYS H . . 4.470 3.773 3.280 4.472 0.002 13 0 "[ . 1 . 2]" 1
260 1 26 ALA MB 1 28 SER H . . 3.170 2.741 2.536 2.931 . 0 0 "[ . 1 . 2]" 1
261 1 26 ALA MB 1 27 CYS HA . . 4.860 4.236 4.065 4.342 . 0 0 "[ . 1 . 2]" 1
262 1 26 ALA MB 1 28 SER HG . . 5.090 3.371 2.040 5.077 . 0 0 "[ . 1 . 2]" 1
263 1 26 ALA MB 1 28 SER QB . . 4.130 3.559 2.898 4.069 . 0 0 "[ . 1 . 2]" 1
264 1 26 ALA MB 1 31 CYS HA . . 4.400 3.588 2.821 4.050 . 0 0 "[ . 1 . 2]" 1
265 1 26 ALA MB 1 31 CYS HB2 . . 3.320 2.915 2.226 3.326 0.006 8 0 "[ . 1 . 2]" 1
266 1 26 ALA MB 1 31 CYS HB3 . . 3.250 2.403 1.972 2.839 . 0 0 "[ . 1 . 2]" 1
267 1 20 LEU HA 1 20 LEU MD2 . . 3.600 3.120 1.996 3.600 . 0 0 "[ . 1 . 2]" 1
268 1 44 VAL MG2 1 45 CYS H . . 4.260 3.769 3.722 3.865 . 0 0 "[ . 1 . 2]" 1
269 1 40 ASN HB2 1 44 VAL MG2 . . 4.330 2.692 1.827 4.194 . 0 0 "[ . 1 . 2]" 1
270 1 40 ASN HD22 1 44 VAL MG2 . . 3.690 2.748 2.103 3.208 . 0 0 "[ . 1 . 2]" 1
271 1 44 VAL H 1 44 VAL MG2 . . 3.280 2.436 2.263 2.669 . 0 0 "[ . 1 . 2]" 1
272 1 40 ASN HD21 1 44 VAL MG2 . . 3.690 2.041 1.770 2.514 . 0 0 "[ . 1 . 2]" 1
273 1 11 ASN HA 1 44 VAL MG2 . . 4.300 3.702 2.961 4.130 . 0 0 "[ . 1 . 2]" 1
274 1 43 SER HG 1 44 VAL MG2 . . 4.740 3.831 2.316 4.740 . 3 0 "[ . 1 . 2]" 1
275 1 44 VAL HA 1 44 VAL MG2 . . 3.220 2.360 2.220 2.439 . 0 0 "[ . 1 . 2]" 1
276 1 43 SER HB2 1 44 VAL MG2 . . 4.890 4.116 2.836 4.653 . 0 0 "[ . 1 . 2]" 1
277 1 43 SER HB3 1 44 VAL MG2 . . 4.890 3.331 2.828 4.742 . 0 0 "[ . 1 . 2]" 1
278 1 40 ASN HB3 1 44 VAL MG2 . . 4.330 3.636 2.948 4.178 . 0 0 "[ . 1 . 2]" 1
279 1 10 CYS HB2 1 44 VAL MG2 . . 3.970 3.266 2.628 3.623 . 0 0 "[ . 1 . 2]" 1
280 1 8 TRP HZ2 1 24 LEU MD2 . . 4.110 2.994 1.974 4.125 0.015 18 0 "[ . 1 . 2]" 1
281 1 8 TRP HH2 1 24 LEU MD2 . . 4.540 3.651 2.709 4.334 . 0 0 "[ . 1 . 2]" 1
282 1 24 LEU HA 1 24 LEU MD2 . . 2.980 2.207 1.965 2.577 . 0 0 "[ . 1 . 2]" 1
283 1 21 THR HA 1 21 THR MG . . 3.430 2.438 2.182 3.206 . 0 0 "[ . 1 . 2]" 1
284 1 9 THR MG 1 40 ASN HD22 . . 4.430 3.083 2.376 4.090 . 0 0 "[ . 1 . 2]" 1
285 1 9 THR MG 1 40 ASN HD21 . . 4.430 3.799 2.628 4.431 0.001 10 0 "[ . 1 . 2]" 1
286 1 9 THR HA 1 9 THR MG . . 3.300 2.350 2.258 2.437 . 0 0 "[ . 1 . 2]" 1
287 1 8 TRP HB3 1 9 THR MG . . 4.360 4.024 3.225 4.298 . 0 0 "[ . 1 . 2]" 1
288 1 8 TRP HB2 1 9 THR MG . . 4.360 3.524 3.356 4.369 0.009 18 0 "[ . 1 . 2]" 1
289 1 9 THR MG 1 10 CYS H . . 4.500 3.890 3.534 4.201 . 0 0 "[ . 1 . 2]" 1
290 1 44 VAL H 1 44 VAL MG1 . . 4.100 3.778 3.753 3.809 . 0 0 "[ . 1 . 2]" 1
291 1 44 VAL MG1 1 45 CYS HA . . 4.390 3.420 3.256 3.527 . 0 0 "[ . 1 . 2]" 1
292 1 11 ASN HA 1 44 VAL MG1 . . 3.360 2.214 1.770 2.711 . 0 0 "[ . 1 . 2]" 1
293 1 44 VAL HA 1 44 VAL MG1 . . 3.170 2.382 2.306 2.457 . 0 0 "[ . 1 . 2]" 1
294 1 10 CYS HB3 1 44 VAL MG1 . . 3.960 3.447 2.607 3.826 . 0 0 "[ . 1 . 2]" 1
295 1 10 CYS HB2 1 44 VAL MG1 . . 4.030 3.758 2.954 4.034 0.004 11 0 "[ . 1 . 2]" 1
296 1 40 ASN HD22 1 44 VAL MG1 . . 4.840 4.627 4.320 4.844 0.004 10 0 "[ . 1 . 2]" 1
297 1 13 PHE HA 1 13 PHE QE . . 4.630 4.450 4.257 4.585 . 0 0 "[ . 1 . 2]" 1
298 1 13 PHE HA 1 13 PHE QD . . 4.100 2.624 2.213 3.079 . 0 0 "[ . 1 . 2]" 1
299 1 8 TRP HA 1 8 TRP HE3 . . 3.880 2.717 1.988 3.716 . 0 0 "[ . 1 . 2]" 1
300 1 28 SER HA 1 41 TYR QE . . 4.580 3.679 3.098 4.450 . 0 0 "[ . 1 . 2]" 1
301 1 27 CYS HA 1 41 TYR QE . . 4.240 2.450 1.997 3.176 . 0 0 "[ . 1 . 2]" 1
302 1 32 LYS QE 1 41 TYR QE . . 3.900 2.734 1.970 3.901 0.001 16 0 "[ . 1 . 2]" 1
303 1 41 TYR QE 1 45 CYS HB2 . . 4.140 3.769 3.311 4.064 . 0 0 "[ . 1 . 2]" 1
304 1 27 CYS HA 1 41 TYR QD . . 3.390 2.194 1.994 2.672 . 0 0 "[ . 1 . 2]" 1
305 1 41 TYR QD 1 42 SER QB . . 4.430 3.068 2.514 4.058 . 0 0 "[ . 1 . 2]" 1
306 1 7 GLY QA 1 8 TRP HA . . 4.600 4.036 3.940 4.348 . 0 0 "[ . 1 . 2]" 1
307 1 15 CYS HB3 1 45 CYS HA . . 4.260 3.866 3.045 4.268 0.008 13 0 "[ . 1 . 2]" 1
308 1 45 CYS HB3 1 46 GLN QG . . 4.570 3.537 3.099 3.945 . 0 0 "[ . 1 . 2]" 1
309 1 15 CYS HB2 1 45 CYS HB3 . . 4.550 4.398 4.054 4.549 . 0 0 "[ . 1 . 2]" 1
310 1 18 LYS H 1 18 LYS QD . . 4.580 3.378 1.882 4.582 0.002 19 0 "[ . 1 . 2]" 1
311 1 25 CYS HB2 1 38 CYS HA . . 3.430 2.387 1.993 3.011 . 0 0 "[ . 1 . 2]" 1
312 1 25 CYS HB3 1 38 CYS HA . . 3.760 2.697 2.330 3.166 . 0 0 "[ . 1 . 2]" 1
313 1 37 CYS HB2 1 41 TYR HB3 . . 4.400 3.565 2.803 4.237 . 0 0 "[ . 1 . 2]" 1
314 1 39 ILE HB 1 40 ASN H . . 4.920 3.990 3.834 4.173 . 0 0 "[ . 1 . 2]" 1
315 1 23 SER HA 1 24 LEU HA . . 4.710 4.332 4.293 4.414 . 0 0 "[ . 1 . 2]" 1
316 1 17 GLU HG3 1 28 SER HA . . 4.740 4.197 3.040 4.741 0.001 9 0 "[ . 1 . 2]" 1
317 1 31 CYS HA 1 34 GLN HB2 . . 3.600 2.751 2.171 3.185 . 0 0 "[ . 1 . 2]" 1
318 1 32 LYS H 1 33 ASP HA . . 5.500 5.419 5.194 5.499 . 0 0 "[ . 1 . 2]" 1
319 1 33 ASP HA 1 35 GLY H . . 5.500 5.178 4.860 5.464 . 0 0 "[ . 1 . 2]" 1
320 1 33 ASP QB 1 34 GLN HA . . 4.820 3.911 3.745 4.228 . 0 0 "[ . 1 . 2]" 1
321 1 38 CYS HB2 1 39 ILE H . . 4.790 3.759 3.151 4.124 . 0 0 "[ . 1 . 2]" 1
322 1 10 CYS H 1 38 CYS HB3 . . 4.670 3.620 2.447 4.659 . 0 0 "[ . 1 . 2]" 1
323 1 47 GLY QA 1 48 GLU HB2 . . 4.780 4.157 3.736 4.636 . 0 0 "[ . 1 . 2]" 1
324 1 47 GLY QA 1 48 GLU HB3 . . 4.780 4.482 4.160 4.724 . 0 0 "[ . 1 . 2]" 1
325 1 8 TRP HD1 1 9 THR MG . . 5.500 5.262 2.178 5.509 0.009 10 0 "[ . 1 . 2]" 1
326 1 17 GLU HG2 1 28 SER HA . . 4.740 4.048 2.859 4.739 . 0 0 "[ . 1 . 2]" 1
327 1 19 ARG H 1 19 ARG HG2 . . 4.780 3.623 1.988 4.782 0.002 11 0 "[ . 1 . 2]" 1
328 1 8 TRP HE3 1 24 LEU MD1 . . 5.120 4.166 2.817 4.943 . 0 0 "[ . 1 . 2]" 1
329 1 24 LEU MD1 1 25 CYS H . . 5.500 4.249 4.118 4.530 . 0 0 "[ . 1 . 2]" 1
330 1 25 CYS HB3 1 38 CYS H . . 4.700 4.072 3.253 4.607 . 0 0 "[ . 1 . 2]" 1
331 1 26 ALA HA 1 27 CYS HB2 . . 4.900 4.636 4.417 4.855 . 0 0 "[ . 1 . 2]" 1
332 1 16 GLY H 1 27 CYS HB2 . . 5.010 4.318 3.691 4.871 . 0 0 "[ . 1 . 2]" 1
333 1 10 CYS HB2 1 27 CYS HB3 . . 4.940 4.567 4.202 4.901 . 0 0 "[ . 1 . 2]" 1
334 1 12 LYS QE 1 44 VAL MG1 . . 4.820 3.771 2.270 4.819 . 0 0 "[ . 1 . 2]" 1
335 1 17 GLU HG3 1 18 LYS H . . 4.970 3.760 2.949 4.493 . 0 0 "[ . 1 . 2]" 1
336 1 18 LYS QB 1 19 ARG HA . . 5.340 4.441 3.981 4.758 . 0 0 "[ . 1 . 2]" 1
337 1 25 CYS HB2 1 38 CYS HB3 . . 4.630 3.964 3.416 4.632 0.002 7 0 "[ . 1 . 2]" 1
338 1 25 CYS HB2 1 38 CYS HB2 . . 4.630 4.075 3.787 4.471 . 0 0 "[ . 1 . 2]" 1
339 1 41 TYR HA 1 43 SER H . . 5.500 4.675 4.375 5.231 . 0 0 "[ . 1 . 2]" 1
340 1 37 CYS HB3 1 41 TYR HB2 . . 4.400 2.711 2.001 3.134 . 0 0 "[ . 1 . 2]" 1
341 1 12 LYS QD 1 44 VAL MG1 . . 4.500 3.195 2.145 4.461 . 0 0 "[ . 1 . 2]" 1
342 1 45 CYS HB2 1 46 GLN QG . . 4.370 3.293 2.736 3.774 . 0 0 "[ . 1 . 2]" 1
343 1 42 SER HA 1 46 GLN HB2 . . 5.050 2.426 2.016 2.917 . 0 0 "[ . 1 . 2]" 1
344 1 46 GLN HB2 1 47 GLY QA . . 5.500 4.639 4.096 4.960 . 0 0 "[ . 1 . 2]" 1
345 1 46 GLN HB3 1 47 GLY QA . . 5.500 4.416 3.774 4.792 . 0 0 "[ . 1 . 2]" 1
346 1 32 LYS QE 1 46 GLN QG . . 5.500 4.351 3.382 5.450 . 0 0 "[ . 1 . 2]" 1
347 1 42 SER HA 1 46 GLN QG . . 4.720 2.868 2.072 3.633 . 0 0 "[ . 1 . 2]" 1
348 1 32 LYS QE 1 41 TYR QD . . 4.800 4.126 3.199 4.802 0.002 9 0 "[ . 1 . 2]" 1
349 1 8 TRP HA 1 8 TRP HD1 . . 4.780 4.324 3.737 4.865 0.085 18 0 "[ . 1 . 2]" 1
350 1 8 TRP HZ3 1 25 CYS HB2 . . 5.250 4.624 2.792 5.288 0.038 19 0 "[ . 1 . 2]" 1
351 1 27 CYS HB2 1 41 TYR QD . . 5.200 4.689 4.203 5.053 . 0 0 "[ . 1 . 2]" 1
352 1 14 ARG HA 1 27 CYS HB2 . . 4.890 4.354 3.833 4.896 0.006 18 0 "[ . 1 . 2]" 1
353 1 26 ALA MB 1 37 CYS HA . . 3.940 3.739 3.294 3.942 0.002 8 0 "[ . 1 . 2]" 1
354 1 25 CYS H 1 26 ALA MB . . 5.500 5.139 4.527 5.496 . 0 0 "[ . 1 . 2]" 1
355 1 8 TRP H 1 8 TRP QB . . 3.290 2.618 2.264 3.274 . 0 0 "[ . 1 . 2]" 1
356 1 8 TRP HA 1 24 LEU QB . . 4.590 3.885 2.859 4.627 0.037 19 0 "[ . 1 . 2]" 1
357 1 8 TRP QB 1 8 TRP HD1 . . 3.380 2.567 2.494 2.748 . 0 0 "[ . 1 . 2]" 1
358 1 8 TRP QB 1 8 TRP HE3 . . 3.540 2.744 2.416 3.030 . 0 0 "[ . 1 . 2]" 1
359 1 8 TRP QB 1 9 THR H . . 3.980 3.658 2.200 3.911 . 0 0 "[ . 1 . 2]" 1
360 1 8 TRP QB 1 9 THR MG . . 3.820 3.283 3.146 3.473 . 0 0 "[ . 1 . 2]" 1
361 1 8 TRP QB 1 24 LEU MD1 . . 4.850 3.752 1.963 4.489 . 0 0 "[ . 1 . 2]" 1
362 1 8 TRP HD1 1 24 LEU QB . . 5.340 4.981 4.266 5.363 0.023 18 0 "[ . 1 . 2]" 1
363 1 9 THR HA 1 38 CYS QB . . 3.470 3.149 2.694 3.482 0.012 18 0 "[ . 1 . 2]" 1
364 1 9 THR HA 1 40 ASN QD . . 4.550 2.557 1.898 3.694 . 0 0 "[ . 1 . 2]" 1
365 1 9 THR HB 1 40 ASN QD . . 3.160 2.299 1.881 2.960 . 0 0 "[ . 1 . 2]" 1
366 1 9 THR MG 1 40 ASN QB . . 5.060 3.961 2.116 4.970 . 0 0 "[ . 1 . 2]" 1
367 1 9 THR MG 1 40 ASN QD . . 3.770 2.810 2.355 3.270 . 0 0 "[ . 1 . 2]" 1
368 1 10 CYS H 1 40 ASN QD . . 3.830 2.410 1.787 3.018 . 0 0 "[ . 1 . 2]" 1
369 1 10 CYS HB2 1 40 ASN QD . . 4.720 3.652 2.675 4.711 . 0 0 "[ . 1 . 2]" 1
370 1 10 CYS HB3 1 14 ARG QB . . 4.500 3.464 2.779 4.120 . 0 0 "[ . 1 . 2]" 1
371 1 11 ASN H 1 14 ARG QB . . 3.310 1.920 1.870 2.045 . 0 0 "[ . 1 . 2]" 1
372 1 11 ASN H 1 14 ARG QG . . 3.700 2.467 1.884 3.652 . 0 0 "[ . 1 . 2]" 1
373 1 11 ASN H 1 14 ARG QD . . 4.210 3.580 2.207 4.212 0.002 7 0 "[ . 1 . 2]" 1
374 1 11 ASN QD 1 14 ARG QG . . 4.040 3.392 1.996 4.046 0.006 13 0 "[ . 1 . 2]" 1
375 1 12 LYS QG 1 13 PHE H . . 4.810 3.962 1.976 4.460 . 0 0 "[ . 1 . 2]" 1
376 1 13 PHE H 1 13 PHE QB . . 3.090 2.292 2.141 2.584 . 0 0 "[ . 1 . 2]" 1
377 1 13 PHE H 1 14 ARG QG . . 5.340 4.387 4.077 4.856 . 0 0 "[ . 1 . 2]" 1
378 1 13 PHE QB 1 14 ARG H . . 3.510 2.396 2.201 2.593 . 0 0 "[ . 1 . 2]" 1
379 1 14 ARG H 1 14 ARG QB . . 3.180 2.492 2.264 2.625 . 0 0 "[ . 1 . 2]" 1
380 1 14 ARG H 1 14 ARG QG . . 3.130 2.134 1.880 2.599 . 0 0 "[ . 1 . 2]" 1
381 1 14 ARG H 1 14 ARG QD . . 4.770 3.780 3.338 4.411 . 0 0 "[ . 1 . 2]" 1
382 1 14 ARG HA 1 14 ARG QG . . 3.260 2.606 2.249 2.840 . 0 0 "[ . 1 . 2]" 1
383 1 14 ARG QB 1 14 ARG QD . . 3.170 2.242 2.029 2.578 . 0 0 "[ . 1 . 2]" 1
384 1 14 ARG QB 1 14 ARG HE . . 3.670 2.981 1.934 3.687 0.017 18 0 "[ . 1 . 2]" 1
385 1 14 ARG QB 1 15 CYS H . . 3.700 2.406 2.256 2.569 . 0 0 "[ . 1 . 2]" 1
386 1 14 ARG QB 1 27 CYS HB2 . . 3.390 2.410 1.988 2.866 . 0 0 "[ . 1 . 2]" 1
387 1 14 ARG QB 1 27 CYS HB3 . . 3.560 2.755 2.134 3.488 . 0 0 "[ . 1 . 2]" 1
388 1 14 ARG HE 1 14 ARG QG . . 3.670 2.554 2.158 3.257 . 0 0 "[ . 1 . 2]" 1
389 1 14 ARG QG 1 15 CYS H . . 4.960 4.010 3.782 4.248 . 0 0 "[ . 1 . 2]" 1
390 1 14 ARG QG 1 27 CYS HB2 . . 4.920 4.370 3.474 4.919 . 0 0 "[ . 1 . 2]" 1
391 1 14 ARG QD 1 14 ARG QH1 . . 3.430 1.891 1.848 2.059 . 0 0 "[ . 1 . 2]" 1
392 1 16 GLY H 1 17 GLU QG . . 4.430 3.549 3.248 3.998 . 0 0 "[ . 1 . 2]" 1
393 1 16 GLY QA 1 28 SER HA . . 4.200 3.012 2.080 3.648 . 0 0 "[ . 1 . 2]" 1
394 1 16 GLY QA 1 29 ASP H . . 4.010 3.498 2.835 4.008 . 0 0 "[ . 1 . 2]" 1
395 1 17 GLU H 1 17 GLU QG . . 2.890 2.151 1.887 2.422 . 0 0 "[ . 1 . 2]" 1
396 1 17 GLU QG 1 18 LYS H . . 4.340 3.608 2.895 4.156 . 0 0 "[ . 1 . 2]" 1
397 1 17 GLU QG 1 27 CYS H . . 4.480 3.278 2.411 3.705 . 0 0 "[ . 1 . 2]" 1
398 1 17 GLU QG 1 27 CYS HB2 . . 4.590 2.671 2.019 3.370 . 0 0 "[ . 1 . 2]" 1
399 1 17 GLU QG 1 28 SER QB . . 3.630 2.674 1.812 3.585 . 0 0 "[ . 1 . 2]" 1
400 1 18 LYS H 1 18 LYS QG . . 3.670 2.639 1.892 3.489 . 0 0 "[ . 1 . 2]" 1
401 1 18 LYS QG 1 19 ARG H . . 5.070 3.827 3.041 4.633 . 0 0 "[ . 1 . 2]" 1
402 1 19 ARG H 1 19 ARG QB . . 3.280 2.662 2.195 3.291 0.011 18 0 "[ . 1 . 2]" 1
403 1 19 ARG H 1 19 ARG QG . . 4.120 3.085 1.951 4.127 0.007 16 0 "[ . 1 . 2]" 1
404 1 19 ARG HA 1 19 ARG QD . . 4.520 3.647 2.430 4.454 . 0 0 "[ . 1 . 2]" 1
405 1 19 ARG QB 1 19 ARG QD . . 3.290 2.283 2.063 2.587 . 0 0 "[ . 1 . 2]" 1
406 1 19 ARG QG 1 20 LEU H . . 4.620 3.917 2.208 4.645 0.025 10 0 "[ . 1 . 2]" 1
407 1 20 LEU H 1 20 LEU QB . . 3.580 2.784 2.153 3.300 . 0 0 "[ . 1 . 2]" 1
408 1 20 LEU QB 1 20 LEU MD2 . . 3.200 2.217 2.035 2.482 . 0 0 "[ . 1 . 2]" 1
409 1 20 LEU QB 1 23 SER QB . . 3.690 2.556 1.889 3.192 . 0 0 "[ . 1 . 2]" 1
410 1 22 ARG HA 1 22 ARG QG . . 3.710 2.607 2.190 3.382 . 0 0 "[ . 1 . 2]" 1
411 1 22 ARG QB 1 22 ARG QG . . 2.360 2.040 2.010 2.087 . 0 0 "[ . 1 . 2]" 1
412 1 22 ARG QB 1 22 ARG QD . . 3.410 2.282 2.035 2.657 . 0 0 "[ . 1 . 2]" 1
413 1 22 ARG QB 1 23 SER H . . 4.470 3.788 2.729 4.034 . 0 0 "[ . 1 . 2]" 1
414 1 24 LEU H 1 24 LEU QB . . 3.620 2.481 2.109 2.686 . 0 0 "[ . 1 . 2]" 1
415 1 24 LEU QB 1 24 LEU MD1 . . 3.260 2.042 1.967 2.094 . 0 0 "[ . 1 . 2]" 1
416 1 24 LEU QB 1 25 CYS H . . 3.300 2.384 2.080 2.699 . 0 0 "[ . 1 . 2]" 1
417 1 29 ASP H 1 29 ASP QB . . 3.270 2.407 2.155 2.918 . 0 0 "[ . 1 . 2]" 1
418 1 29 ASP QB 1 30 ASP H . . 3.920 3.146 2.519 3.990 0.070 15 0 "[ . 1 . 2]" 1
419 1 30 ASP H 1 30 ASP QB . . 3.670 2.457 2.150 2.782 . 0 0 "[ . 1 . 2]" 1
420 1 32 LYS H 1 32 LYS QB . . 3.030 2.358 2.230 2.613 . 0 0 "[ . 1 . 2]" 1
421 1 32 LYS H 1 32 LYS QG . . 3.660 2.549 1.888 3.429 . 0 0 "[ . 1 . 2]" 1
422 1 33 ASP QB 1 34 GLN QG . . 4.070 3.365 3.096 4.069 . 0 0 "[ . 1 . 2]" 1
423 1 34 GLN H 1 34 GLN QG . . 3.330 2.609 2.278 3.222 . 0 0 "[ . 1 . 2]" 1
424 1 34 GLN HA 1 34 GLN QG . . 3.480 2.395 2.122 2.796 . 0 0 "[ . 1 . 2]" 1
425 1 34 GLN HB3 1 34 GLN QG . . 2.590 2.414 2.161 2.470 . 0 0 "[ . 1 . 2]" 1
426 1 34 GLN HB3 1 35 GLY QA . . 5.230 4.159 3.983 4.257 . 0 0 "[ . 1 . 2]" 1
427 1 34 GLN QG 1 35 GLY H . . 5.070 4.072 3.869 4.323 . 0 0 "[ . 1 . 2]" 1
428 1 35 GLY H 1 36 ASP QB . . 5.340 3.953 3.628 4.334 . 0 0 "[ . 1 . 2]" 1
429 1 36 ASP H 1 36 ASP QB . . 3.580 2.599 2.395 2.868 . 0 0 "[ . 1 . 2]" 1
430 1 37 CYS H 1 37 CYS QB . . 3.070 2.568 2.253 2.805 . 0 0 "[ . 1 . 2]" 1
431 1 37 CYS HA 1 41 TYR QB . . 4.550 3.581 3.168 4.112 . 0 0 "[ . 1 . 2]" 1
432 1 37 CYS QB 1 38 CYS H . . 3.480 3.092 2.449 3.479 . 0 0 "[ . 1 . 2]" 1
433 1 37 CYS QB 1 41 TYR H . . 4.520 4.309 3.827 4.521 0.001 20 0 "[ . 1 . 2]" 1
434 1 37 CYS QB 1 41 TYR QB . . 3.050 2.297 1.857 2.565 . 0 0 "[ . 1 . 2]" 1
435 1 37 CYS QB 1 41 TYR QD . . 4.230 2.882 2.205 3.422 . 0 0 "[ . 1 . 2]" 1
436 1 38 CYS H 1 38 CYS QB . . 3.310 2.567 2.248 2.759 . 0 0 "[ . 1 . 2]" 1
437 1 38 CYS H 1 41 TYR QB . . 3.810 2.676 2.158 3.163 . 0 0 "[ . 1 . 2]" 1
438 1 38 CYS QB 1 39 ILE H . . 4.010 2.674 2.273 3.039 . 0 0 "[ . 1 . 2]" 1
439 1 38 CYS QB 1 39 ILE HA . . 5.220 4.551 4.369 4.717 . 0 0 "[ . 1 . 2]" 1
440 1 38 CYS QB 1 39 ILE MG . . 4.250 3.191 2.835 3.407 . 0 0 "[ . 1 . 2]" 1
441 1 38 CYS QB 1 40 ASN H . . 4.030 2.649 2.227 2.921 . 0 0 "[ . 1 . 2]" 1
442 1 38 CYS QB 1 41 TYR H . . 4.020 3.383 2.988 3.835 . 0 0 "[ . 1 . 2]" 1
443 1 39 ILE H 1 39 ILE QG . . 4.810 4.003 3.959 4.084 . 0 0 "[ . 1 . 2]" 1
444 1 39 ILE HA 1 39 ILE QG . . 3.490 2.488 2.291 2.845 . 0 0 "[ . 1 . 2]" 1
445 1 39 ILE QG 1 39 ILE MG . . 3.250 2.143 2.031 2.325 . 0 0 "[ . 1 . 2]" 1
446 1 39 ILE MG 1 40 ASN QB . . 4.110 2.784 2.374 3.165 . 0 0 "[ . 1 . 2]" 1
447 1 39 ILE QG 1 40 ASN H . . 4.590 3.684 3.534 3.863 . 0 0 "[ . 1 . 2]" 1
448 1 40 ASN H 1 40 ASN QB . . 3.670 2.829 2.402 3.117 . 0 0 "[ . 1 . 2]" 1
449 1 40 ASN QB 1 43 SER QB . . 4.210 2.872 1.965 3.930 . 0 0 "[ . 1 . 2]" 1
450 1 40 ASN QB 1 44 VAL H . . 4.630 3.824 3.223 4.630 0.000 9 0 "[ . 1 . 2]" 1
451 1 40 ASN QB 1 44 VAL MG1 . . 5.110 4.879 4.116 5.111 0.001 9 0 "[ . 1 . 2]" 1
452 1 40 ASN QB 1 44 VAL MG2 . . 3.560 2.438 1.818 2.950 . 0 0 "[ . 1 . 2]" 1
453 1 40 ASN QD 1 44 VAL MG1 . . 4.160 3.894 3.530 4.085 . 0 0 "[ . 1 . 2]" 1
454 1 41 TYR QB 1 42 SER H . . 4.320 2.365 2.031 2.737 . 0 0 "[ . 1 . 2]" 1
455 1 42 SER HA 1 46 GLN QB . . 4.440 2.409 2.007 2.889 . 0 0 "[ . 1 . 2]" 1
456 1 42 SER QB 1 46 GLN QB . . 3.630 2.345 1.964 2.920 . 0 0 "[ . 1 . 2]" 1
457 1 43 SER H 1 43 SER QB . . 3.290 2.318 2.143 2.545 . 0 0 "[ . 1 . 2]" 1
458 1 43 SER QB 1 44 VAL H . . 3.880 2.724 2.529 3.458 . 0 0 "[ . 1 . 2]" 1
459 1 43 SER QB 1 44 VAL MG2 . . 4.220 3.006 2.737 3.717 . 0 0 "[ . 1 . 2]" 1
460 1 43 SER QB 1 45 CYS H . . 5.340 4.922 4.768 5.341 0.001 8 0 "[ . 1 . 2]" 1
461 1 46 GLN H 1 46 GLN QB . . 3.500 2.356 2.205 2.566 . 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 12
_Distance_constraint_stats_list.Viol_count 218
_Distance_constraint_stats_list.Viol_total 254.541
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0404
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0530
_Distance_constraint_stats_list.Viol_average_violations_only 0.0584
_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 10 CYS 3.587 0.104 13 0 "[ . 1 . 2]"
1 15 CYS 3.667 0.100 15 0 "[ . 1 . 2]"
1 25 CYS 2.594 0.102 10 0 "[ . 1 . 2]"
1 27 CYS 3.587 0.104 13 0 "[ . 1 . 2]"
1 31 CYS 2.880 0.105 9 0 "[ . 1 . 2]"
1 37 CYS 2.880 0.105 9 0 "[ . 1 . 2]"
1 38 CYS 2.594 0.102 10 0 "[ . 1 . 2]"
1 45 CYS 3.667 0.100 15 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 31 CYS SG 1 37 CYS SG . . 2.000 2.037 1.995 2.100 0.100 19 0 "[ . 1 . 2]" 2
2 1 31 CYS CB 1 37 CYS SG . . 3.000 3.029 2.999 3.101 0.101 13 0 "[ . 1 . 2]" 2
3 1 31 CYS SG 1 37 CYS CB . . 3.000 3.077 3.016 3.105 0.105 9 0 "[ . 1 . 2]" 2
4 1 25 CYS SG 1 38 CYS SG . . 2.000 2.016 1.999 2.075 0.075 12 0 "[ . 1 . 2]" 2
5 1 25 CYS CB 1 38 CYS SG . . 3.000 3.028 2.999 3.102 0.102 18 0 "[ . 1 . 2]" 2
6 1 25 CYS SG 1 38 CYS CB . . 3.000 3.086 2.999 3.102 0.102 10 0 "[ . 1 . 2]" 2
7 1 10 CYS SG 1 27 CYS SG . . 2.000 2.010 1.997 2.056 0.056 10 0 "[ . 1 . 2]" 2
8 1 10 CYS CB 1 27 CYS SG . . 3.000 3.086 3.016 3.104 0.104 13 0 "[ . 1 . 2]" 2
9 1 10 CYS SG 1 27 CYS CB . . 3.000 3.083 3.018 3.102 0.102 13 0 "[ . 1 . 2]" 2
10 1 15 CYS SG 1 45 CYS SG . . 2.000 2.048 2.000 2.100 0.100 11 0 "[ . 1 . 2]" 2
11 1 15 CYS CB 1 45 CYS SG . . 3.000 3.065 3.001 3.100 0.100 8 0 "[ . 1 . 2]" 2
12 1 15 CYS SG 1 45 CYS CB . . 3.000 3.070 2.999 3.100 0.100 15 0 "[ . 1 . 2]" 2
stop_
save_
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