NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444122 |
2kgg   |
16209 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kgg
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 511
_Distance_constraint_stats_list.Viol_count 503
_Distance_constraint_stats_list.Viol_total 498.390
_Distance_constraint_stats_list.Viol_max 0.185
_Distance_constraint_stats_list.Viol_rms 0.0138
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0495
_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 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.082 0.028 15 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.821 0.113 18 0 "[ . 1 . 2]"
1 10 ARG 0.412 0.113 18 0 "[ . 1 . 2]"
1 11 PRO 0.794 0.104 18 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.581 0.068 15 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.779 0.101 18 0 "[ . 1 . 2]"
1 17 ASP 0.057 0.057 11 0 "[ . 1 . 2]"
1 18 TRP 1.336 0.101 18 0 "[ . 1 . 2]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 1.358 0.068 11 0 "[ . 1 . 2]"
1 21 CYS 2.758 0.168 5 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.188 0.070 18 0 "[ . 1 . 2]"
1 26 ASP 0.851 0.068 11 0 "[ . 1 . 2]"
1 27 GLU 1.066 0.084 8 0 "[ . 1 . 2]"
1 28 TRP 0.507 0.036 17 0 "[ . 1 . 2]"
1 29 PHE 2.803 0.168 5 0 "[ . 1 . 2]"
1 30 HIS 4.191 0.185 17 0 "[ . 1 . 2]"
1 31 GLN 1.312 0.085 5 0 "[ . 1 . 2]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 3.619 0.185 17 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 VAL 0.327 0.050 6 0 "[ . 1 . 2]"
1 37 SER 1.504 0.127 2 0 "[ . 1 . 2]"
1 38 PRO 2.103 0.093 12 0 "[ . 1 . 2]"
1 39 GLU 2.220 0.154 5 0 "[ . 1 . 2]"
1 40 MET 4.326 0.130 6 0 "[ . 1 . 2]"
1 41 ALA 0.767 0.085 16 0 "[ . 1 . 2]"
1 42 GLU 0.102 0.036 17 0 "[ . 1 . 2]"
1 43 ASN 2.414 0.153 7 0 "[ . 1 . 2]"
1 44 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 TYR 1.213 0.130 6 0 "[ . 1 . 2]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 CYS 1.098 0.098 7 0 "[ . 1 . 2]"
1 49 ILE 2.720 0.098 7 0 "[ . 1 . 2]"
1 50 ASN 0.068 0.016 18 0 "[ . 1 . 2]"
1 51 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 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 2 VAL HA 1 30 HIS HE1 0.000 . 4.920 4.557 3.843 4.893 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 3 CYS H 0.000 . 3.950 2.279 2.183 2.344 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL HB 1 3 CYS H 0.000 . 5.030 4.047 3.952 4.203 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL MG1 1 10 ARG HD2 0.000 . 4.880 3.718 2.860 4.122 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL MG1 1 3 CYS H 0.000 . 4.440 2.545 2.376 2.719 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL MG1 1 8 CYS HB3 0.000 . 5.090 2.704 2.335 3.100 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL MG1 1 8 CYS HB2 0.000 . 4.440 3.581 3.267 3.737 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL MG2 1 10 ARG HD2 0.000 . 4.760 2.564 2.004 3.264 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 18 TRP HH2 0.000 . 5.500 5.196 4.810 5.527 0.027 18 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 18 TRP HZ3 0.000 . 5.500 3.759 3.392 4.147 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 4 ALA H 0.000 . 4.320 2.694 2.647 2.753 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB3 1 30 HIS H 0.000 . 5.050 4.686 4.454 4.813 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 ALA H 0.000 . 5.150 3.701 3.568 3.782 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB2 1 30 HIS H 0.000 . 4.600 4.474 4.054 4.628 0.028 15 0 "[ . 1 . 2]" 1
15 1 3 CYS HB2 1 4 ALA H 0.000 . 5.500 2.444 2.264 2.606 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 30 HIS HE1 0.000 . 5.500 3.695 3.400 3.894 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 8 CYS HB3 0.000 . 5.460 3.979 3.502 4.474 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 8 CYS HB2 0.000 . 5.500 4.060 3.593 4.429 . 0 0 "[ . 1 . 2]" 1
19 1 4 ALA HA 1 5 ALA H 0.000 . 5.220 2.182 2.150 2.237 . 0 0 "[ . 1 . 2]" 1
20 1 4 ALA MB 1 27 GLU HA 0.000 . 5.240 4.249 4.024 4.413 . 0 0 "[ . 1 . 2]" 1
21 1 4 ALA MB 1 27 GLU HB3 0.000 . 4.120 2.217 2.011 2.385 . 0 0 "[ . 1 . 2]" 1
22 1 4 ALA MB 1 27 GLU HB2 0.000 . 3.660 2.853 2.589 2.971 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA MB 1 27 GLU HG3 0.000 . 5.210 4.217 3.956 4.369 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA MB 1 28 TRP H 0.000 . 5.070 3.279 2.993 3.520 . 0 0 "[ . 1 . 2]" 1
25 1 4 ALA MB 1 29 PHE HZ 0.000 . 4.050 3.427 3.388 3.481 . 0 0 "[ . 1 . 2]" 1
26 1 4 ALA MB 1 5 ALA H 0.000 . 4.780 3.339 3.257 3.387 . 0 0 "[ . 1 . 2]" 1
27 1 4 ALA H 1 4 ALA MB 0.000 . 3.560 2.302 2.250 2.365 . 0 0 "[ . 1 . 2]" 1
28 1 4 ALA H 1 5 ALA H 0.000 . 4.950 4.314 4.267 4.349 . 0 0 "[ . 1 . 2]" 1
29 1 5 ALA HA 1 29 PHE QD 0.000 . 3.810 2.754 2.469 3.093 . 0 0 "[ . 1 . 2]" 1
30 1 5 ALA HA 1 6 GLN H 0.000 . 3.620 2.272 2.215 2.315 . 0 0 "[ . 1 . 2]" 1
31 1 5 ALA MB 1 29 PHE HA 0.000 . 4.500 3.554 3.298 3.768 . 0 0 "[ . 1 . 2]" 1
32 1 5 ALA MB 1 29 PHE HB3 0.000 . 4.190 3.235 3.082 3.496 . 0 0 "[ . 1 . 2]" 1
33 1 5 ALA MB 1 29 PHE QD 0.000 . 4.760 2.875 2.720 3.025 . 0 0 "[ . 1 . 2]" 1
34 1 5 ALA MB 1 33 CYS HA 0.000 . 5.220 4.431 4.380 4.460 . 0 0 "[ . 1 . 2]" 1
35 1 5 ALA MB 1 33 CYS HB3 0.000 . 5.040 4.213 4.166 4.242 . 0 0 "[ . 1 . 2]" 1
36 1 5 ALA MB 1 33 CYS HB2 0.000 . 4.540 3.257 3.174 3.366 . 0 0 "[ . 1 . 2]" 1
37 1 5 ALA MB 1 34 VAL MG2 0.000 . 3.590 2.513 2.492 2.526 . 0 0 "[ . 1 . 2]" 1
38 1 5 ALA MB 1 34 VAL H 0.000 . 5.310 3.927 3.795 4.039 . 0 0 "[ . 1 . 2]" 1
39 1 5 ALA MB 1 6 GLN H 0.000 . 4.430 2.987 2.866 3.130 . 0 0 "[ . 1 . 2]" 1
40 1 5 ALA MB 1 7 ASN H 0.000 . 4.420 2.775 2.526 3.007 . 0 0 "[ . 1 . 2]" 1
41 1 5 ALA MB 1 8 CYS HA 0.000 . 3.840 2.769 2.488 3.020 . 0 0 "[ . 1 . 2]" 1
42 1 5 ALA MB 1 8 CYS HB3 0.000 . 4.810 3.673 3.511 3.880 . 0 0 "[ . 1 . 2]" 1
43 1 5 ALA MB 1 8 CYS HB2 0.000 . 4.530 2.133 2.016 2.333 . 0 0 "[ . 1 . 2]" 1
44 1 5 ALA MB 1 8 CYS H 0.000 . 4.690 3.587 3.360 3.880 . 0 0 "[ . 1 . 2]" 1
45 1 5 ALA H 1 29 PHE QD 0.000 . 5.200 4.653 4.586 4.685 . 0 0 "[ . 1 . 2]" 1
46 1 5 ALA H 1 5 ALA MB 0.000 . 3.450 2.894 2.870 2.923 . 0 0 "[ . 1 . 2]" 1
47 1 6 GLN HA 1 6 GLN HG2 0.000 . 4.500 2.849 2.538 3.775 . 0 0 "[ . 1 . 2]" 1
48 1 6 GLN HA 1 7 ASN H 0.000 . 4.380 3.392 3.304 3.490 . 0 0 "[ . 1 . 2]" 1
49 1 6 GLN HB3 1 7 ASN H 0.000 . 5.310 3.099 2.232 3.598 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLN HB2 1 49 ILE MD 0.000 . 5.480 4.119 2.616 4.658 . 0 0 "[ . 1 . 2]" 1
51 1 6 GLN HB2 1 7 ASN H 0.000 . 4.360 2.697 2.134 3.728 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLN HE22 1 49 ILE MD 0.000 . 5.500 3.304 2.389 4.593 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLN HG2 1 49 ILE MD 0.000 . 5.180 3.373 2.238 4.454 . 0 0 "[ . 1 . 2]" 1
54 1 6 GLN HG2 1 7 ASN H 0.000 . 5.500 4.460 3.723 4.974 . 0 0 "[ . 1 . 2]" 1
55 1 6 GLN H 1 6 GLN HB3 0.000 . 4.080 3.272 2.621 3.600 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLN H 1 6 GLN HG2 0.000 . 4.710 3.475 1.951 4.523 . 0 0 "[ . 1 . 2]" 1
57 1 6 GLN H 1 7 ASN H 0.000 . 4.780 2.837 2.759 2.894 . 0 0 "[ . 1 . 2]" 1
58 1 7 ASN H 1 7 ASN HB2 0.000 . 4.230 3.181 2.745 3.469 . 0 0 "[ . 1 . 2]" 1
59 1 7 ASN H 1 8 CYS H 0.000 . 4.890 3.969 3.798 4.126 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HA 1 33 CYS HB3 0.000 . 4.780 3.241 3.071 3.348 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS HA 1 33 CYS HB2 0.000 . 4.140 1.797 1.762 1.847 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS HA 1 9 GLN H 0.000 . 3.290 2.022 1.951 2.253 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS HB3 1 9 GLN H 0.000 . 5.500 4.185 3.565 4.336 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS HB2 1 9 GLN H 0.000 . 5.100 4.139 3.646 4.309 . 0 0 "[ . 1 . 2]" 1
65 1 8 CYS H 1 8 CYS HB3 0.000 . 4.380 2.599 2.482 2.734 . 0 0 "[ . 1 . 2]" 1
66 1 8 CYS H 1 8 CYS HB2 0.000 . 4.060 2.969 2.877 3.071 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLN HA 1 10 ARG H 0.000 . 5.500 3.217 2.384 3.350 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLN HA 1 9 GLN HG2 0.000 . 3.940 2.647 2.605 2.744 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLN HB3 1 32 VAL MG1 0.000 . 5.200 4.343 4.260 4.386 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLN HB3 1 9 GLN HE22 0.000 . 5.500 4.674 4.591 4.727 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLN HB2 1 11 PRO HD2 0.000 . 4.890 3.877 3.602 4.411 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLN HB2 1 32 VAL MG1 0.000 . 4.830 3.306 3.104 3.401 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLN HE21 1 32 VAL MG1 0.000 . 4.560 3.828 3.804 3.849 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLN HE21 1 32 VAL MG2 0.000 . 5.280 2.935 2.785 3.088 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLN HE21 1 33 CYS HA 0.000 . 5.100 2.322 2.054 2.742 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLN HE22 1 32 VAL MG1 0.000 . 5.500 3.479 3.398 3.600 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLN HE22 1 33 CYS HA 0.000 . 4.360 3.439 3.087 3.983 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLN HG3 1 32 VAL MG2 0.000 . 4.970 4.111 3.996 4.196 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLN HE22 1 9 GLN HG3 0.000 . 4.210 3.467 3.435 3.503 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLN HG2 1 33 CYS HA 0.000 . 4.230 4.259 4.164 4.308 0.078 2 0 "[ . 1 . 2]" 1
81 1 9 GLN HE22 1 9 GLN HG2 0.000 . 4.150 3.757 3.727 3.786 . 0 0 "[ . 1 . 2]" 1
82 1 9 GLN H 1 10 ARG H 0.000 . 4.370 2.748 2.346 4.483 0.113 18 0 "[ . 1 . 2]" 1
83 1 9 GLN H 1 33 CYS HA 0.000 . 5.460 3.478 3.317 4.394 . 0 0 "[ . 1 . 2]" 1
84 1 9 GLN H 1 33 CYS HB3 0.000 . 5.500 2.609 2.316 2.734 . 0 0 "[ . 1 . 2]" 1
85 1 9 GLN H 1 33 CYS HB2 0.000 . 5.360 1.964 1.798 2.442 . 0 0 "[ . 1 . 2]" 1
86 1 9 GLN H 1 9 GLN HB2 0.000 . 4.290 2.469 2.392 2.642 . 0 0 "[ . 1 . 2]" 1
87 1 9 GLN H 1 9 GLN HG3 0.000 . 4.420 2.120 2.005 2.837 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLN H 1 9 GLN HG2 0.000 . 4.280 3.337 3.181 3.926 . 0 0 "[ . 1 . 2]" 1
89 1 10 ARG HA 1 10 ARG HD2 0.000 . 5.420 4.422 2.340 4.863 . 0 0 "[ . 1 . 2]" 1
90 1 10 ARG HA 1 11 PRO HD2 0.000 . 4.110 3.094 2.314 3.340 . 0 0 "[ . 1 . 2]" 1
91 1 10 ARG HB3 1 10 ARG HD2 0.000 . 4.100 3.225 2.446 4.185 0.085 18 0 "[ . 1 . 2]" 1
92 1 10 ARG H 1 10 ARG HG2 0.000 . 5.240 3.971 2.989 4.909 . 0 0 "[ . 1 . 2]" 1
93 1 10 ARG H 1 11 PRO HD2 0.000 . 4.460 3.753 3.506 4.564 0.104 18 0 "[ . 1 . 2]" 1
94 1 11 PRO HB2 1 16 VAL MG1 0.000 . 4.720 3.676 2.951 3.955 . 0 0 "[ . 1 . 2]" 1
95 1 11 PRO HB2 1 30 HIS HE1 0.000 . 5.500 5.530 5.497 5.573 0.073 15 0 "[ . 1 . 2]" 1
96 1 11 PRO HA 1 11 PRO HD2 0.000 . 4.780 3.874 3.825 3.924 . 0 0 "[ . 1 . 2]" 1
97 1 11 PRO HD2 1 30 HIS HE1 0.000 . 5.110 3.132 3.032 3.242 . 0 0 "[ . 1 . 2]" 1
98 1 11 PRO HG2 1 30 HIS HE1 0.000 . 5.500 5.327 4.398 5.514 0.014 14 0 "[ . 1 . 2]" 1
99 1 12 CYS HA 1 13 LYS H 0.000 . 5.500 2.203 2.121 2.982 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS HA 1 14 ASP H 0.000 . 5.040 2.342 2.169 2.483 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS HA 1 16 VAL MG1 0.000 . 4.850 4.028 3.786 4.155 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HB2 1 16 VAL MG1 0.000 . 5.310 2.198 1.958 2.387 . 0 0 "[ . 1 . 2]" 1
103 1 13 LYS HE2 1 13 LYS HG2 0.000 . 4.100 2.725 2.449 3.779 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS H 1 13 LYS HG2 0.000 . 4.190 4.190 3.714 4.258 0.068 15 0 "[ . 1 . 2]" 1
105 1 14 ASP HA 1 15 LYS H 0.000 . 4.530 3.451 3.160 3.674 . 0 0 "[ . 1 . 2]" 1
106 1 14 ASP HB3 1 15 LYS H 0.000 . 5.190 3.749 2.998 4.290 . 0 0 "[ . 1 . 2]" 1
107 1 14 ASP HB2 1 15 LYS H 0.000 . 4.920 2.915 2.082 4.250 . 0 0 "[ . 1 . 2]" 1
108 1 14 ASP H 1 15 LYS H 0.000 . 5.500 2.590 2.233 2.895 . 0 0 "[ . 1 . 2]" 1
109 1 15 LYS HA 1 16 VAL H 0.000 . 3.970 2.569 2.202 3.202 . 0 0 "[ . 1 . 2]" 1
110 1 15 LYS H 1 15 LYS HG2 0.000 . 5.500 3.821 3.070 4.571 . 0 0 "[ . 1 . 2]" 1
111 1 16 VAL HA 1 17 ASP H 0.000 . 3.670 1.990 1.919 2.098 . 0 0 "[ . 1 . 2]" 1
112 1 16 VAL HB 1 17 ASP H 0.000 . 5.050 4.278 4.125 4.422 . 0 0 "[ . 1 . 2]" 1
113 1 16 VAL HB 1 18 TRP HE1 0.000 . 5.460 5.492 5.334 5.561 0.101 18 0 "[ . 1 . 2]" 1
114 1 16 VAL MG1 1 17 ASP H 0.000 . 4.770 4.081 4.035 4.118 . 0 0 "[ . 1 . 2]" 1
115 1 16 VAL MG1 1 18 TRP HZ2 0.000 . 5.200 4.170 3.928 4.347 . 0 0 "[ . 1 . 2]" 1
116 1 16 VAL MG2 1 17 ASP H 0.000 . 5.160 3.103 2.744 3.387 . 0 0 "[ . 1 . 2]" 1
117 1 16 VAL MG2 1 18 TRP HD1 0.000 . 5.360 3.669 3.533 3.820 . 0 0 "[ . 1 . 2]" 1
118 1 16 VAL MG2 1 18 TRP HE1 0.000 . 4.530 3.800 3.759 3.835 . 0 0 "[ . 1 . 2]" 1
119 1 16 VAL MG2 1 31 GLN HE21 0.000 . 5.500 3.728 3.359 4.595 . 0 0 "[ . 1 . 2]" 1
120 1 16 VAL MG2 1 31 GLN HE22 0.000 . 5.500 4.605 4.471 4.664 . 0 0 "[ . 1 . 2]" 1
121 1 16 VAL H 1 16 VAL MG1 0.000 . 4.430 2.535 2.024 2.831 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASP HA 1 18 TRP HE1 0.000 . 5.500 4.771 4.478 5.164 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASP HA 1 18 TRP H 0.000 . 4.200 2.216 2.125 2.371 . 0 0 "[ . 1 . 2]" 1
124 1 17 ASP HB2 1 18 TRP H 0.000 . 5.070 3.872 3.570 4.045 . 0 0 "[ . 1 . 2]" 1
125 1 17 ASP HB2 1 31 GLN HE21 0.000 . 4.530 3.058 1.911 4.587 0.057 11 0 "[ . 1 . 2]" 1
126 1 17 ASP HB2 1 31 GLN HE22 0.000 . 5.370 2.789 1.821 4.369 . 0 0 "[ . 1 . 2]" 1
127 1 18 TRP HA 1 18 TRP HE3 0.000 . 5.000 4.294 4.111 4.400 . 0 0 "[ . 1 . 2]" 1
128 1 18 TRP HA 1 19 VAL H 0.000 . 3.540 2.546 2.484 2.604 . 0 0 "[ . 1 . 2]" 1
129 1 18 TRP HA 1 30 HIS HA 0.000 . 4.010 2.988 2.835 3.149 . 0 0 "[ . 1 . 2]" 1
130 1 18 TRP HA 1 31 GLN HG3 0.000 . 4.610 3.398 3.273 3.642 . 0 0 "[ . 1 . 2]" 1
131 1 18 TRP HA 1 31 GLN HG2 0.000 . 5.500 4.969 4.846 5.292 . 0 0 "[ . 1 . 2]" 1
132 1 18 TRP HA 1 31 GLN H 0.000 . 4.570 3.273 3.086 3.499 . 0 0 "[ . 1 . 2]" 1
133 1 18 TRP HB3 1 18 TRP HE1 0.000 . 5.500 5.275 5.254 5.292 . 0 0 "[ . 1 . 2]" 1
134 1 18 TRP HB3 1 19 VAL H 0.000 . 4.670 2.608 2.562 2.659 . 0 0 "[ . 1 . 2]" 1
135 1 18 TRP HB3 1 28 TRP HE3 0.000 . 4.130 2.237 2.093 2.557 . 0 0 "[ . 1 . 2]" 1
136 1 18 TRP HB3 1 28 TRP HZ3 0.000 . 5.240 3.800 3.355 4.195 . 0 0 "[ . 1 . 2]" 1
137 1 18 TRP HB2 1 19 VAL H 0.000 . 5.140 3.783 3.741 3.855 . 0 0 "[ . 1 . 2]" 1
138 1 18 TRP HB2 1 28 TRP HE3 0.000 . 4.360 2.544 2.256 2.930 . 0 0 "[ . 1 . 2]" 1
139 1 18 TRP HB2 1 28 TRP HZ3 0.000 . 5.140 2.852 2.575 3.258 . 0 0 "[ . 1 . 2]" 1
140 1 18 TRP HE3 1 28 TRP HB3 0.000 . 4.110 2.255 2.014 2.474 . 0 0 "[ . 1 . 2]" 1
141 1 18 TRP HE3 1 29 PHE H 0.000 . 5.500 4.003 3.825 4.347 . 0 0 "[ . 1 . 2]" 1
142 1 18 TRP HE3 1 30 HIS H 0.000 . 5.440 5.041 4.917 5.155 . 0 0 "[ . 1 . 2]" 1
143 1 18 TRP H 1 18 TRP HD1 0.000 . 5.500 2.557 2.395 3.008 . 0 0 "[ . 1 . 2]" 1
144 1 18 TRP HZ3 1 28 TRP HB3 0.000 . 5.350 3.814 3.401 4.063 . 0 0 "[ . 1 . 2]" 1
145 1 18 TRP HZ3 1 30 HIS H 0.000 . 5.500 5.507 5.261 5.552 0.052 9 0 "[ . 1 . 2]" 1
146 1 19 VAL HB 1 41 ALA MB 0.000 . 5.330 4.349 4.148 4.467 . 0 0 "[ . 1 . 2]" 1
147 1 19 VAL MG1 1 46 TYR HB2 0.000 . 4.610 3.399 3.066 3.631 . 0 0 "[ . 1 . 2]" 1
148 1 19 VAL MG1 1 46 TYR QD 0.000 . 5.320 3.907 3.699 3.996 . 0 0 "[ . 1 . 2]" 1
149 1 19 VAL MG2 1 29 PHE HB3 0.000 . 4.250 3.350 3.272 3.518 . 0 0 "[ . 1 . 2]" 1
150 1 19 VAL MG2 1 29 PHE HB2 0.000 . 3.970 1.979 1.899 2.116 . 0 0 "[ . 1 . 2]" 1
151 1 19 VAL MG2 1 29 PHE H 0.000 . 5.500 3.015 2.909 3.156 . 0 0 "[ . 1 . 2]" 1
152 1 19 VAL MG2 1 29 PHE QD 0.000 . 5.200 3.047 2.758 3.337 . 0 0 "[ . 1 . 2]" 1
153 1 19 VAL MG2 1 30 HIS H 0.000 . 5.220 4.267 4.143 4.350 . 0 0 "[ . 1 . 2]" 1
154 1 19 VAL MG2 1 31 GLN HA 0.000 . 3.880 3.174 2.914 3.252 . 0 0 "[ . 1 . 2]" 1
155 1 19 VAL MG2 1 31 GLN HG2 0.000 . 4.280 3.215 2.947 3.393 . 0 0 "[ . 1 . 2]" 1
156 1 19 VAL MG2 1 31 GLN H 0.000 . 5.050 3.685 3.402 3.858 . 0 0 "[ . 1 . 2]" 1
157 1 19 VAL MG2 1 46 TYR QD 0.000 . 4.790 2.991 2.640 3.237 . 0 0 "[ . 1 . 2]" 1
158 1 19 VAL H 1 19 VAL MG2 0.000 . 3.890 2.179 2.119 2.273 . 0 0 "[ . 1 . 2]" 1
159 1 19 VAL H 1 28 TRP HE3 0.000 . 5.180 3.561 3.293 4.162 . 0 0 "[ . 1 . 2]" 1
160 1 19 VAL H 1 29 PHE HB2 0.000 . 5.500 3.677 3.527 3.996 . 0 0 "[ . 1 . 2]" 1
161 1 19 VAL H 1 29 PHE H 0.000 . 4.970 2.922 2.813 3.237 . 0 0 "[ . 1 . 2]" 1
162 1 19 VAL H 1 29 PHE O 0.000 . 2.300 1.978 1.893 2.131 . 0 0 "[ . 1 . 2]" 1
163 1 19 VAL H 1 30 HIS HA 0.000 . 5.500 3.791 3.617 3.956 . 0 0 "[ . 1 . 2]" 1
164 1 19 VAL O 1 29 PHE H 0.000 . 2.300 1.752 1.714 1.791 . 0 0 "[ . 1 . 2]" 1
165 1 20 GLN HA 1 21 CYS H 0.000 . 4.170 2.241 2.183 2.286 . 0 0 "[ . 1 . 2]" 1
166 1 20 GLN HA 1 28 TRP HA 0.000 . 4.030 2.419 2.273 2.554 . 0 0 "[ . 1 . 2]" 1
167 1 20 GLN HA 1 28 TRP HE3 0.000 . 5.500 4.397 4.140 5.057 . 0 0 "[ . 1 . 2]" 1
168 1 20 GLN HA 1 29 PHE H 0.000 . 5.410 3.319 3.199 3.461 . 0 0 "[ . 1 . 2]" 1
169 1 20 GLN HE21 1 26 ASP HA 0.000 . 5.460 2.134 1.795 4.072 . 0 0 "[ . 1 . 2]" 1
170 1 20 GLN HE21 1 26 ASP HB2 0.000 . 4.710 3.999 3.735 4.240 . 0 0 "[ . 1 . 2]" 1
171 1 20 GLN HE21 1 28 TRP HE1 0.000 . 5.330 4.981 2.130 5.362 0.032 1 0 "[ . 1 . 2]" 1
172 1 20 GLN HE22 1 26 ASP HA 0.000 . 4.760 3.558 3.151 4.437 . 0 0 "[ . 1 . 2]" 1
173 1 20 GLN HE22 1 26 ASP HB2 0.000 . 4.590 4.595 3.842 4.658 0.068 11 0 "[ . 1 . 2]" 1
174 1 20 GLN HE22 1 28 TRP HE1 0.000 . 5.130 4.539 2.914 4.958 . 0 0 "[ . 1 . 2]" 1
175 1 20 GLN HG3 1 21 CYS H 0.000 . 5.490 3.001 2.841 3.174 . 0 0 "[ . 1 . 2]" 1
176 1 20 GLN HG3 1 26 ASP HA 0.000 . 4.720 2.980 2.779 3.179 . 0 0 "[ . 1 . 2]" 1
177 1 20 GLN HG2 1 21 CYS H 0.000 . 5.470 2.844 2.733 3.027 . 0 0 "[ . 1 . 2]" 1
178 1 20 GLN HG2 1 26 ASP HA 0.000 . 5.180 2.641 2.406 2.832 . 0 0 "[ . 1 . 2]" 1
179 1 20 GLN HG2 1 28 TRP HE1 0.000 . 5.500 5.494 5.409 5.536 0.036 17 0 "[ . 1 . 2]" 1
180 1 21 CYS HA 1 22 ASP H 0.000 . 3.930 2.039 1.975 2.138 . 0 0 "[ . 1 . 2]" 1
181 1 21 CYS HB3 1 29 PHE QE 0.000 . 5.450 2.628 2.330 2.808 . 0 0 "[ . 1 . 2]" 1
182 1 21 CYS HB3 1 29 PHE HZ 0.000 . 3.720 3.512 3.405 3.727 0.007 18 0 "[ . 1 . 2]" 1
183 1 21 CYS HB3 1 46 TYR QD 0.000 . 4.900 2.763 2.257 4.028 . 0 0 "[ . 1 . 2]" 1
184 1 21 CYS HB3 1 48 CYS H 0.000 . 5.070 3.704 3.262 5.073 0.003 18 0 "[ . 1 . 2]" 1
185 1 21 CYS HB2 1 27 GLU H 0.000 . 5.330 5.309 4.809 5.414 0.084 8 0 "[ . 1 . 2]" 1
186 1 21 CYS HB2 1 29 PHE HZ 0.000 . 4.230 4.305 3.428 4.398 0.168 5 0 "[ . 1 . 2]" 1
187 1 21 CYS HB2 1 48 CYS H 0.000 . 5.500 2.815 2.500 4.360 . 0 0 "[ . 1 . 2]" 1
188 1 21 CYS H 1 21 CYS HB3 0.000 . 4.200 2.844 2.605 2.927 . 0 0 "[ . 1 . 2]" 1
189 1 21 CYS H 1 21 CYS HB2 0.000 . 4.150 3.715 2.697 3.806 . 0 0 "[ . 1 . 2]" 1
190 1 21 CYS H 1 29 PHE QD 0.000 . 5.440 3.143 2.976 3.333 . 0 0 "[ . 1 . 2]" 1
191 1 22 ASP HA 1 23 GLY H 0.000 . 5.390 2.924 2.831 3.102 . 0 0 "[ . 1 . 2]" 1
192 1 22 ASP H 1 23 GLY H 0.000 . 4.680 2.808 2.449 2.982 . 0 0 "[ . 1 . 2]" 1
193 1 22 ASP H 1 46 TYR QD 0.000 . 5.490 4.064 3.388 4.953 . 0 0 "[ . 1 . 2]" 1
194 1 22 ASP H 1 47 ILE MD 0.000 . 5.410 3.886 3.381 4.484 . 0 0 "[ . 1 . 2]" 1
195 1 23 GLY HA3 1 24 GLY H 0.000 . 3.940 3.245 3.082 3.493 . 0 0 "[ . 1 . 2]" 1
196 1 23 GLY HA3 1 47 ILE MD 0.000 . 4.110 2.641 1.988 3.117 . 0 0 "[ . 1 . 2]" 1
197 1 23 GLY HA3 1 47 ILE MG 0.000 . 3.910 3.266 3.036 3.323 . 0 0 "[ . 1 . 2]" 1
198 1 23 GLY HA3 1 51 CYS HB3 0.000 . 3.760 2.675 2.341 3.559 . 0 0 "[ . 1 . 2]" 1
199 1 23 GLY HA3 1 51 CYS HB2 0.000 . 4.340 3.716 3.449 4.101 . 0 0 "[ . 1 . 2]" 1
200 1 23 GLY H 1 24 GLY H 0.000 . 4.610 2.299 2.135 2.429 . 0 0 "[ . 1 . 2]" 1
201 1 23 GLY H 1 47 ILE HA 0.000 . 5.420 4.056 3.542 4.397 . 0 0 "[ . 1 . 2]" 1
202 1 23 GLY H 1 47 ILE MD 0.000 . 4.700 3.575 3.326 3.870 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLY H 1 47 ILE MG 0.000 . 5.500 4.644 4.595 4.686 . 0 0 "[ . 1 . 2]" 1
204 1 24 GLY HA3 1 25 CYS H 0.000 . 4.340 3.162 2.920 3.367 . 0 0 "[ . 1 . 2]" 1
205 1 24 GLY H 1 25 CYS H 0.000 . 3.760 2.236 2.059 2.530 . 0 0 "[ . 1 . 2]" 1
206 1 25 CYS HA 1 26 ASP H 0.000 . 4.660 3.377 2.048 3.511 . 0 0 "[ . 1 . 2]" 1
207 1 25 CYS HB2 1 26 ASP H 0.000 . 5.500 2.951 2.764 3.946 . 0 0 "[ . 1 . 2]" 1
208 1 25 CYS HB2 1 27 GLU HG2 0.000 . 4.710 4.643 4.422 4.780 0.070 18 0 "[ . 1 . 2]" 1
209 1 25 CYS HB2 1 27 GLU H 0.000 . 5.180 2.370 2.244 3.347 . 0 0 "[ . 1 . 2]" 1
210 1 25 CYS H 1 25 CYS HB3 0.000 . 3.740 3.706 3.178 3.757 0.017 6 0 "[ . 1 . 2]" 1
211 1 25 CYS H 1 25 CYS HB2 0.000 . 4.380 2.811 2.708 3.911 . 0 0 "[ . 1 . 2]" 1
212 1 25 CYS H 1 26 ASP H 0.000 . 3.740 2.247 2.118 3.610 . 0 0 "[ . 1 . 2]" 1
213 1 25 CYS H 1 27 GLU H 0.000 . 5.500 4.116 3.994 4.727 . 0 0 "[ . 1 . 2]" 1
214 1 26 ASP HA 1 27 GLU H 0.000 . 4.820 2.986 2.885 3.144 . 0 0 "[ . 1 . 2]" 1
215 1 26 ASP HB2 1 27 GLU H 0.000 . 5.500 4.084 3.986 4.464 . 0 0 "[ . 1 . 2]" 1
216 1 26 ASP H 1 27 GLU H 0.000 . 4.490 2.778 2.702 3.430 . 0 0 "[ . 1 . 2]" 1
217 1 27 GLU HA 1 27 GLU HG2 0.000 . 3.760 2.480 2.382 2.634 . 0 0 "[ . 1 . 2]" 1
218 1 27 GLU HA 1 28 TRP HD1 0.000 . 4.650 3.093 2.628 3.413 . 0 0 "[ . 1 . 2]" 1
219 1 27 GLU HA 1 28 TRP H 0.000 . 3.310 2.359 2.251 2.461 . 0 0 "[ . 1 . 2]" 1
220 1 27 GLU HB3 1 28 TRP H 0.000 . 5.020 2.330 2.169 2.448 . 0 0 "[ . 1 . 2]" 1
221 1 27 GLU HB3 1 29 PHE QE 0.000 . 5.140 4.012 3.650 4.278 . 0 0 "[ . 1 . 2]" 1
222 1 27 GLU HB3 1 29 PHE HZ 0.000 . 4.480 4.484 4.265 4.544 0.064 17 0 "[ . 1 . 2]" 1
223 1 27 GLU HB2 1 28 TRP H 0.000 . 4.170 3.543 3.423 3.673 . 0 0 "[ . 1 . 2]" 1
224 1 27 GLU HB2 1 29 PHE QE 0.000 . 5.230 2.916 2.382 3.242 . 0 0 "[ . 1 . 2]" 1
225 1 27 GLU HB2 1 29 PHE HZ 0.000 . 4.890 3.119 2.835 3.243 . 0 0 "[ . 1 . 2]" 1
226 1 27 GLU HG2 1 28 TRP H 0.000 . 5.500 3.915 3.802 4.072 . 0 0 "[ . 1 . 2]" 1
227 1 27 GLU H 1 27 GLU HB3 0.000 . 4.040 3.653 3.608 3.685 . 0 0 "[ . 1 . 2]" 1
228 1 27 GLU H 1 27 GLU HG3 0.000 . 4.820 2.601 2.404 2.836 . 0 0 "[ . 1 . 2]" 1
229 1 27 GLU H 1 27 GLU HG2 0.000 . 4.430 3.673 3.555 3.759 . 0 0 "[ . 1 . 2]" 1
230 1 27 GLU H 1 29 PHE HZ 0.000 . 5.430 4.374 4.040 4.610 . 0 0 "[ . 1 . 2]" 1
231 1 28 TRP HA 1 28 TRP HE3 0.000 . 5.500 3.468 3.240 3.815 . 0 0 "[ . 1 . 2]" 1
232 1 28 TRP HA 1 29 PHE H 0.000 . 4.180 2.063 2.043 2.100 . 0 0 "[ . 1 . 2]" 1
233 1 28 TRP HB3 1 28 TRP HE3 0.000 . 4.280 2.457 2.418 2.534 . 0 0 "[ . 1 . 2]" 1
234 1 28 TRP HB3 1 29 PHE H 0.000 . 5.150 3.202 3.087 3.308 . 0 0 "[ . 1 . 2]" 1
235 1 28 TRP HE3 1 29 PHE H 0.000 . 5.500 3.920 3.737 4.374 . 0 0 "[ . 1 . 2]" 1
236 1 28 TRP H 1 28 TRP HB2 0.000 . 4.340 2.575 2.473 2.624 . 0 0 "[ . 1 . 2]" 1
237 1 28 TRP H 1 28 TRP HD1 0.000 . 5.080 2.886 2.651 3.147 . 0 0 "[ . 1 . 2]" 1
238 1 29 PHE HA 1 30 HIS H 0.000 . 3.760 2.314 2.264 2.385 . 0 0 "[ . 1 . 2]" 1
239 1 29 PHE HB3 1 30 HIS H 0.000 . 4.110 2.682 2.578 2.846 . 0 0 "[ . 1 . 2]" 1
240 1 29 PHE HB3 1 34 VAL MG1 0.000 . 3.990 2.562 2.342 2.718 . 0 0 "[ . 1 . 2]" 1
241 1 29 PHE HB3 1 34 VAL MG2 0.000 . 3.780 2.845 2.659 2.936 . 0 0 "[ . 1 . 2]" 1
242 1 29 PHE HB2 1 30 HIS H 0.000 . 5.060 3.627 3.543 3.786 . 0 0 "[ . 1 . 2]" 1
243 1 29 PHE HB2 1 34 VAL MG1 0.000 . 4.210 2.682 2.520 2.836 . 0 0 "[ . 1 . 2]" 1
244 1 29 PHE HB2 1 34 VAL MG2 0.000 . 4.450 3.711 3.549 3.752 . 0 0 "[ . 1 . 2]" 1
245 1 29 PHE QD 1 30 HIS H 0.000 . 5.330 4.318 4.223 4.402 . 0 0 "[ . 1 . 2]" 1
246 1 29 PHE QD 1 34 VAL MG2 0.000 . 3.810 2.175 2.035 2.355 . 0 0 "[ . 1 . 2]" 1
247 1 29 PHE QE 1 48 CYS HB3 0.000 . 4.360 3.293 3.176 3.572 . 0 0 "[ . 1 . 2]" 1
248 1 29 PHE H 1 29 PHE HB3 0.000 . 4.230 3.728 3.698 3.759 . 0 0 "[ . 1 . 2]" 1
249 1 29 PHE H 1 29 PHE QD 0.000 . 4.630 2.149 2.064 2.255 . 0 0 "[ . 1 . 2]" 1
250 1 29 PHE HZ 1 48 CYS HB3 0.000 . 4.690 2.870 2.663 3.409 . 0 0 "[ . 1 . 2]" 1
251 1 29 PHE HZ 1 48 CYS HB2 0.000 . 4.800 3.149 2.966 3.616 . 0 0 "[ . 1 . 2]" 1
252 1 30 HIS HA 1 31 GLN H 0.000 . 4.530 2.191 2.130 2.256 . 0 0 "[ . 1 . 2]" 1
253 1 30 HIS HA 1 32 VAL H 0.000 . 5.280 4.297 3.996 4.523 . 0 0 "[ . 1 . 2]" 1
254 1 30 HIS HB3 1 32 VAL MG1 0.000 . 5.030 2.440 2.086 2.693 . 0 0 "[ . 1 . 2]" 1
255 1 30 HIS HB3 1 33 CYS HB3 0.000 . 4.480 3.120 3.009 3.225 . 0 0 "[ . 1 . 2]" 1
256 1 30 HIS HB3 1 33 CYS HB2 0.000 . 4.510 4.658 4.607 4.695 0.185 17 0 "[ . 1 . 2]" 1
257 1 30 HIS HB3 1 33 CYS H 0.000 . 4.280 2.395 2.174 2.614 . 0 0 "[ . 1 . 2]" 1
258 1 30 HIS HB3 1 34 VAL H 0.000 . 5.500 4.256 4.128 4.393 . 0 0 "[ . 1 . 2]" 1
259 1 30 HIS HB2 1 31 GLN H 0.000 . 5.500 4.125 4.027 4.226 . 0 0 "[ . 1 . 2]" 1
260 1 30 HIS HB2 1 32 VAL MG1 0.000 . 4.740 3.552 3.272 3.759 . 0 0 "[ . 1 . 2]" 1
261 1 30 HIS HB2 1 32 VAL H 0.000 . 5.010 4.227 3.975 4.405 . 0 0 "[ . 1 . 2]" 1
262 1 30 HIS HB2 1 33 CYS H 0.000 . 5.310 2.808 2.606 2.977 . 0 0 "[ . 1 . 2]" 1
263 1 30 HIS H 1 33 CYS HB3 0.000 . 4.850 4.464 4.364 4.604 . 0 0 "[ . 1 . 2]" 1
264 1 30 HIS H 1 33 CYS HB2 0.000 . 5.320 4.908 4.843 5.042 . 0 0 "[ . 1 . 2]" 1
265 1 30 HIS H 1 33 CYS H 0.000 . 5.500 4.479 4.330 4.580 . 0 0 "[ . 1 . 2]" 1
266 1 30 HIS H 1 34 VAL MG1 0.000 . 5.500 3.918 3.748 4.036 . 0 0 "[ . 1 . 2]" 1
267 1 30 HIS H 1 34 VAL MG2 0.000 . 5.500 4.601 4.527 4.632 . 0 0 "[ . 1 . 2]" 1
268 1 31 GLN HA 1 31 GLN HG3 0.000 . 3.960 2.922 2.687 3.094 . 0 0 "[ . 1 . 2]" 1
269 1 31 GLN HA 1 31 GLN HG2 0.000 . 3.700 2.477 2.416 2.600 . 0 0 "[ . 1 . 2]" 1
270 1 31 GLN HA 1 32 VAL H 0.000 . 5.030 3.551 3.484 3.587 . 0 0 "[ . 1 . 2]" 1
271 1 31 GLN HA 1 34 VAL MG1 0.000 . 3.630 2.641 2.541 2.755 . 0 0 "[ . 1 . 2]" 1
272 1 31 GLN HA 1 34 VAL H 0.000 . 4.920 3.774 3.675 3.878 . 0 0 "[ . 1 . 2]" 1
273 1 31 GLN HA 1 36 VAL HB 0.000 . 3.730 1.945 1.894 2.034 . 0 0 "[ . 1 . 2]" 1
274 1 31 GLN HA 1 36 VAL MG1 0.000 . 4.580 3.458 3.371 3.566 . 0 0 "[ . 1 . 2]" 1
275 1 31 GLN HA 1 36 VAL MG2 0.000 . 4.210 2.752 2.692 2.830 . 0 0 "[ . 1 . 2]" 1
276 1 31 GLN HA 1 36 VAL H 0.000 . 4.770 2.964 2.815 3.105 . 0 0 "[ . 1 . 2]" 1
277 1 31 GLN HB3 1 32 VAL H 0.000 . 4.850 3.553 3.340 3.771 . 0 0 "[ . 1 . 2]" 1
278 1 31 GLN HB3 1 36 VAL MG1 0.000 . 4.830 3.107 2.938 3.257 . 0 0 "[ . 1 . 2]" 1
279 1 31 GLN HB3 1 36 VAL MG2 0.000 . 4.880 4.073 4.018 4.094 . 0 0 "[ . 1 . 2]" 1
280 1 31 GLN HB3 1 36 VAL H 0.000 . 5.040 3.367 3.033 3.648 . 0 0 "[ . 1 . 2]" 1
281 1 31 GLN HB2 1 32 VAL H 0.000 . 4.310 2.783 2.651 2.968 . 0 0 "[ . 1 . 2]" 1
282 1 31 GLN HE21 1 38 PRO HA 0.000 . 4.270 4.278 3.625 4.355 0.085 5 0 "[ . 1 . 2]" 1
283 1 31 GLN HE21 1 38 PRO HB3 0.000 . 5.360 5.192 4.523 5.396 0.036 7 0 "[ . 1 . 2]" 1
284 1 31 GLN HE21 1 41 ALA MB 0.000 . 4.410 3.730 3.658 3.769 . 0 0 "[ . 1 . 2]" 1
285 1 31 GLN HE22 1 41 ALA MB 0.000 . 3.910 3.198 3.013 3.287 . 0 0 "[ . 1 . 2]" 1
286 1 31 GLN HE22 1 31 GLN HG3 0.000 . 4.050 3.504 3.445 4.035 . 0 0 "[ . 1 . 2]" 1
287 1 31 GLN HG3 1 32 VAL H 0.000 . 5.500 4.613 4.544 4.760 . 0 0 "[ . 1 . 2]" 1
288 1 31 GLN HG3 1 36 VAL MG1 0.000 . 4.330 3.639 3.607 3.667 . 0 0 "[ . 1 . 2]" 1
289 1 31 GLN HG3 1 36 VAL H 0.000 . 5.500 5.502 5.373 5.550 0.050 6 0 "[ . 1 . 2]" 1
290 1 31 GLN HG2 1 36 VAL MG1 0.000 . 3.900 2.200 2.150 2.298 . 0 0 "[ . 1 . 2]" 1
291 1 31 GLN HG2 1 36 VAL MG2 0.000 . 4.900 3.215 3.133 3.311 . 0 0 "[ . 1 . 2]" 1
292 1 31 GLN HG2 1 36 VAL H 0.000 . 5.500 4.422 4.258 4.655 . 0 0 "[ . 1 . 2]" 1
293 1 31 GLN H 1 31 GLN HG3 0.000 . 4.310 2.431 2.365 2.541 . 0 0 "[ . 1 . 2]" 1
294 1 31 GLN H 1 31 GLN HG2 0.000 . 4.880 3.610 3.525 3.706 . 0 0 "[ . 1 . 2]" 1
295 1 32 VAL HA 1 32 VAL MG1 0.000 . 3.700 3.144 3.134 3.159 . 0 0 "[ . 1 . 2]" 1
296 1 32 VAL HA 1 33 CYS H 0.000 . 5.150 3.395 3.365 3.428 . 0 0 "[ . 1 . 2]" 1
297 1 32 VAL HA 1 35 GLY H 0.000 . 4.650 3.599 3.431 3.728 . 0 0 "[ . 1 . 2]" 1
298 1 32 VAL HA 1 36 VAL H 0.000 . 5.040 3.689 3.477 3.863 . 0 0 "[ . 1 . 2]" 1
299 1 32 VAL HB 1 33 CYS H 0.000 . 5.200 3.898 3.861 3.930 . 0 0 "[ . 1 . 2]" 1
300 1 32 VAL MG1 1 33 CYS H 0.000 . 3.930 2.022 1.956 2.089 . 0 0 "[ . 1 . 2]" 1
301 1 32 VAL MG1 1 35 GLY H 0.000 . 5.600 4.754 4.725 4.777 . 0 0 "[ . 1 . 2]" 1
302 1 32 VAL MG2 1 33 CYS H 0.000 . 4.030 3.443 3.401 3.474 . 0 0 "[ . 1 . 2]" 1
303 1 32 VAL H 1 32 VAL HB 0.000 . 3.970 2.662 2.599 2.754 . 0 0 "[ . 1 . 2]" 1
304 1 32 VAL H 1 32 VAL MG1 0.000 . 3.590 1.945 1.872 2.001 . 0 0 "[ . 1 . 2]" 1
305 1 32 VAL H 1 33 CYS H 0.000 . 4.400 2.506 2.417 2.574 . 0 0 "[ . 1 . 2]" 1
306 1 32 VAL H 1 34 VAL H 0.000 . 5.500 4.244 4.129 4.343 . 0 0 "[ . 1 . 2]" 1
307 1 33 CYS HA 1 34 VAL H 0.000 . 4.560 3.560 3.524 3.600 . 0 0 "[ . 1 . 2]" 1
308 1 33 CYS HB3 1 34 VAL H 0.000 . 4.310 4.104 4.007 4.178 . 0 0 "[ . 1 . 2]" 1
309 1 33 CYS HB2 1 34 VAL H 0.000 . 4.790 4.287 4.215 4.402 . 0 0 "[ . 1 . 2]" 1
310 1 33 CYS H 1 33 CYS HB3 0.000 . 3.910 2.579 2.468 2.661 . 0 0 "[ . 1 . 2]" 1
311 1 33 CYS H 1 33 CYS HB2 0.000 . 4.340 3.742 3.682 3.777 . 0 0 "[ . 1 . 2]" 1
312 1 33 CYS H 1 34 VAL H 0.000 . 3.890 2.695 2.643 2.753 . 0 0 "[ . 1 . 2]" 1
313 1 34 VAL HA 1 34 VAL MG2 0.000 . 3.220 2.127 2.092 2.169 . 0 0 "[ . 1 . 2]" 1
314 1 34 VAL HA 1 35 GLY H 0.000 . 4.280 3.081 3.023 3.132 . 0 0 "[ . 1 . 2]" 1
315 1 34 VAL HB 1 35 GLY H 0.000 . 5.210 4.242 4.158 4.300 . 0 0 "[ . 1 . 2]" 1
316 1 34 VAL HB 1 36 VAL MG2 0.000 . 4.760 4.026 3.980 4.070 . 0 0 "[ . 1 . 2]" 1
317 1 34 VAL HB 1 46 TYR QE 0.000 . 4.920 4.516 4.460 4.580 . 0 0 "[ . 1 . 2]" 1
318 1 34 VAL MG1 1 35 GLY H 0.000 . 4.360 3.335 3.169 3.464 . 0 0 "[ . 1 . 2]" 1
319 1 34 VAL MG1 1 36 VAL HB 0.000 . 3.890 3.248 3.129 3.310 . 0 0 "[ . 1 . 2]" 1
320 1 34 VAL MG1 1 36 VAL MG2 0.000 . 3.220 1.735 1.689 1.776 . 0 0 "[ . 1 . 2]" 1
321 1 34 VAL MG1 1 36 VAL H 0.000 . 4.020 3.163 2.840 3.400 . 0 0 "[ . 1 . 2]" 1
322 1 34 VAL MG1 1 46 TYR QD 0.000 . 5.500 3.886 3.755 4.071 . 0 0 "[ . 1 . 2]" 1
323 1 34 VAL MG1 1 46 TYR QE 0.000 . 5.110 2.375 2.156 2.728 . 0 0 "[ . 1 . 2]" 1
324 1 34 VAL MG1 1 34 VAL MG2 0.000 . 3.040 2.103 2.080 2.121 . 0 0 "[ . 1 . 2]" 1
325 1 34 VAL MG2 1 35 GLY H 0.000 . 5.500 4.304 4.236 4.365 . 0 0 "[ . 1 . 2]" 1
326 1 34 VAL H 1 34 VAL MG1 0.000 . 3.520 2.359 2.277 2.459 . 0 0 "[ . 1 . 2]" 1
327 1 34 VAL H 1 34 VAL MG2 0.000 . 4.230 3.664 3.637 3.686 . 0 0 "[ . 1 . 2]" 1
328 1 34 VAL H 1 35 GLY H 0.000 . 3.480 2.365 2.283 2.441 . 0 0 "[ . 1 . 2]" 1
329 1 35 GLY HA3 1 36 VAL H 0.000 . 4.270 3.614 3.567 3.659 . 0 0 "[ . 1 . 2]" 1
330 1 35 GLY H 1 36 VAL HB 0.000 . 5.500 5.194 5.100 5.266 . 0 0 "[ . 1 . 2]" 1
331 1 35 GLY H 1 36 VAL MG2 0.000 . 5.090 4.237 4.198 4.268 . 0 0 "[ . 1 . 2]" 1
332 1 36 VAL HA 1 36 VAL MG1 0.000 . 3.500 2.505 2.436 2.545 . 0 0 "[ . 1 . 2]" 1
333 1 36 VAL HA 1 36 VAL MG2 0.000 . 3.460 2.380 2.328 2.436 . 0 0 "[ . 1 . 2]" 1
334 1 36 VAL HA 1 37 SER H 0.000 . 3.090 2.462 2.391 2.537 . 0 0 "[ . 1 . 2]" 1
335 1 36 VAL HA 1 40 MET ME 0.000 . 3.760 2.467 2.103 3.247 . 0 0 "[ . 1 . 2]" 1
336 1 36 VAL HB 1 37 SER H 0.000 . 4.670 4.067 3.987 4.129 . 0 0 "[ . 1 . 2]" 1
337 1 36 VAL MG1 1 37 SER H 0.000 . 4.070 2.369 2.238 2.454 . 0 0 "[ . 1 . 2]" 1
338 1 36 VAL MG1 1 40 MET HB3 0.000 . 4.230 1.960 1.831 2.075 . 0 0 "[ . 1 . 2]" 1
339 1 36 VAL MG1 1 40 MET HB2 0.000 . 3.560 3.061 3.019 3.106 . 0 0 "[ . 1 . 2]" 1
340 1 36 VAL MG1 1 40 MET H 0.000 . 5.040 3.527 3.326 3.642 . 0 0 "[ . 1 . 2]" 1
341 1 36 VAL MG1 1 41 ALA HA 0.000 . 4.160 3.409 3.176 3.534 . 0 0 "[ . 1 . 2]" 1
342 1 36 VAL MG1 1 41 ALA MB 0.000 . 3.800 2.634 2.378 2.693 . 0 0 "[ . 1 . 2]" 1
343 1 36 VAL MG1 1 41 ALA H 0.000 . 4.080 2.893 2.732 3.068 . 0 0 "[ . 1 . 2]" 1
344 1 36 VAL MG1 1 46 TYR QD 0.000 . 5.150 3.522 3.273 3.835 . 0 0 "[ . 1 . 2]" 1
345 1 36 VAL MG2 1 37 SER H 0.000 . 4.970 4.027 3.962 4.092 . 0 0 "[ . 1 . 2]" 1
346 1 36 VAL MG2 1 40 MET ME 0.000 . 3.730 2.104 1.929 2.487 . 0 0 "[ . 1 . 2]" 1
347 1 36 VAL MG2 1 46 TYR HB2 0.000 . 4.620 3.845 3.693 3.918 . 0 0 "[ . 1 . 2]" 1
348 1 36 VAL MG2 1 46 TYR QD 0.000 . 4.000 2.533 2.296 3.002 . 0 0 "[ . 1 . 2]" 1
349 1 36 VAL MG2 1 46 TYR QE 0.000 . 4.590 2.438 2.282 2.685 . 0 0 "[ . 1 . 2]" 1
350 1 36 VAL H 1 36 VAL HB 0.000 . 3.560 2.429 2.355 2.526 . 0 0 "[ . 1 . 2]" 1
351 1 36 VAL H 1 36 VAL MG1 0.000 . 4.410 3.726 3.689 3.760 . 0 0 "[ . 1 . 2]" 1
352 1 36 VAL H 1 36 VAL MG2 0.000 . 3.750 2.643 2.309 2.905 . 0 0 "[ . 1 . 2]" 1
353 1 37 SER HA 1 38 PRO HD3 0.000 . 3.260 2.557 2.034 2.740 . 0 0 "[ . 1 . 2]" 1
354 1 37 SER HA 1 38 PRO HD2 0.000 . 3.400 2.380 2.232 2.899 . 0 0 "[ . 1 . 2]" 1
355 1 37 SER HA 1 38 PRO HG2 0.000 . 4.660 4.465 4.324 4.658 . 0 0 "[ . 1 . 2]" 1
356 1 37 SER HA 1 39 GLU H 0.000 . 4.430 4.223 3.980 4.483 0.053 15 0 "[ . 1 . 2]" 1
357 1 37 SER HA 1 40 MET H 0.000 . 4.840 4.634 4.545 4.770 . 0 0 "[ . 1 . 2]" 1
358 1 37 SER HB3 1 39 GLU H 0.000 . 5.030 4.545 4.192 4.877 . 0 0 "[ . 1 . 2]" 1
359 1 37 SER HB3 1 40 MET HB2 0.000 . 4.790 4.591 4.269 4.828 0.038 7 0 "[ . 1 . 2]" 1
360 1 37 SER HB3 1 40 MET H 0.000 . 5.120 4.682 4.455 4.866 . 0 0 "[ . 1 . 2]" 1
361 1 37 SER HB2 1 38 PRO HD3 0.000 . 3.820 3.758 3.320 3.864 0.044 17 0 "[ . 1 . 2]" 1
362 1 37 SER HB2 1 38 PRO HD2 0.000 . 3.450 2.301 2.138 2.539 . 0 0 "[ . 1 . 2]" 1
363 1 37 SER HB2 1 38 PRO HG2 0.000 . 4.810 3.836 3.487 4.843 0.033 12 0 "[ . 1 . 2]" 1
364 1 37 SER HB2 1 39 GLU H 0.000 . 4.080 2.951 2.574 3.263 . 0 0 "[ . 1 . 2]" 1
365 1 37 SER HB2 1 40 MET H 0.000 . 4.700 3.821 3.620 4.064 . 0 0 "[ . 1 . 2]" 1
366 1 37 SER H 1 37 SER HB3 0.000 . 3.920 2.800 2.732 2.852 . 0 0 "[ . 1 . 2]" 1
367 1 37 SER H 1 40 MET HB3 0.000 . 4.430 2.978 2.594 3.131 . 0 0 "[ . 1 . 2]" 1
368 1 37 SER H 1 40 MET HB2 0.000 . 3.780 2.854 2.517 3.038 . 0 0 "[ . 1 . 2]" 1
369 1 37 SER H 1 40 MET HG2 0.000 . 4.910 4.887 4.386 5.037 0.127 2 0 "[ . 1 . 2]" 1
370 1 38 PRO HA 1 39 GLU H 0.000 . 4.840 3.528 3.413 3.641 . 0 0 "[ . 1 . 2]" 1
371 1 38 PRO HA 1 40 MET H 0.000 . 5.400 4.157 4.016 4.273 . 0 0 "[ . 1 . 2]" 1
372 1 38 PRO HA 1 41 ALA MB 0.000 . 3.710 3.026 2.634 3.131 . 0 0 "[ . 1 . 2]" 1
373 1 38 PRO HA 1 41 ALA H 0.000 . 4.310 3.697 3.558 3.840 . 0 0 "[ . 1 . 2]" 1
374 1 38 PRO HA 1 42 GLU H 0.000 . 5.430 4.733 4.161 5.261 . 0 0 "[ . 1 . 2]" 1
375 1 38 PRO HB3 1 39 GLU H 0.000 . 4.570 4.208 4.072 4.314 . 0 0 "[ . 1 . 2]" 1
376 1 38 PRO HB2 1 38 PRO HD2 0.000 . 4.150 3.914 2.892 4.124 . 0 0 "[ . 1 . 2]" 1
377 1 38 PRO HB2 1 39 GLU H 0.000 . 4.190 3.227 2.853 3.559 . 0 0 "[ . 1 . 2]" 1
378 1 38 PRO HD3 1 39 GLU H 0.000 . 4.950 4.125 3.996 4.261 . 0 0 "[ . 1 . 2]" 1
379 1 38 PRO HD2 1 39 GLU H 0.000 . 4.040 3.163 2.867 3.406 . 0 0 "[ . 1 . 2]" 1
380 1 38 PRO HA 1 38 PRO HG2 0.000 . 3.780 3.825 3.799 3.873 0.093 12 0 "[ . 1 . 2]" 1
381 1 38 PRO HG2 1 39 GLU H 0.000 . 4.780 2.828 2.263 4.367 . 0 0 "[ . 1 . 2]" 1
382 1 39 GLU HA 1 39 GLU HG3 0.000 . 4.270 2.811 2.558 3.193 . 0 0 "[ . 1 . 2]" 1
383 1 39 GLU HA 1 39 GLU HG2 0.000 . 3.770 2.816 2.364 3.198 . 0 0 "[ . 1 . 2]" 1
384 1 39 GLU HA 1 40 MET H 0.000 . 3.640 3.508 3.422 3.567 . 0 0 "[ . 1 . 2]" 1
385 1 39 GLU HA 1 42 GLU HB2 0.000 . 4.730 3.798 3.096 4.408 . 0 0 "[ . 1 . 2]" 1
386 1 39 GLU HA 1 42 GLU H 0.000 . 4.270 3.836 3.279 4.232 . 0 0 "[ . 1 . 2]" 1
387 1 39 GLU HA 1 43 ASN HD21 0.000 . 5.500 4.065 2.667 5.653 0.153 7 0 "[ . 1 . 2]" 1
388 1 39 GLU HA 1 43 ASN HD22 0.000 . 5.030 4.288 3.345 4.869 . 0 0 "[ . 1 . 2]" 1
389 1 39 GLU HB3 1 40 MET H 0.000 . 3.810 3.340 2.714 3.902 0.092 19 0 "[ . 1 . 2]" 1
390 1 39 GLU HB2 1 40 MET H 0.000 . 4.430 3.473 2.748 4.134 . 0 0 "[ . 1 . 2]" 1
391 1 39 GLU HG2 1 43 ASN HD21 0.000 . 5.500 3.883 2.101 5.531 0.031 3 0 "[ . 1 . 2]" 1
392 1 39 GLU H 1 39 GLU HB3 0.000 . 3.290 2.926 2.377 3.444 0.154 5 0 "[ . 1 . 2]" 1
393 1 39 GLU H 1 39 GLU HB2 0.000 . 3.930 2.391 2.178 2.612 . 0 0 "[ . 1 . 2]" 1
394 1 39 GLU H 1 39 GLU HG3 0.000 . 4.870 3.354 1.994 4.486 . 0 0 "[ . 1 . 2]" 1
395 1 39 GLU H 1 39 GLU HG2 0.000 . 4.380 3.905 3.094 4.401 0.021 8 0 "[ . 1 . 2]" 1
396 1 39 GLU H 1 40 MET H 0.000 . 3.580 2.510 2.312 2.812 . 0 0 "[ . 1 . 2]" 1
397 1 40 MET HA 1 40 MET HG2 0.000 . 3.670 3.185 2.975 3.313 . 0 0 "[ . 1 . 2]" 1
398 1 40 MET HA 1 41 ALA H 0.000 . 4.160 3.493 3.426 3.572 . 0 0 "[ . 1 . 2]" 1
399 1 40 MET HA 1 43 ASN HB3 0.000 . 4.970 4.827 4.568 5.017 0.047 3 0 "[ . 1 . 2]" 1
400 1 40 MET HA 1 43 ASN HB2 0.000 . 4.570 3.327 3.094 3.599 . 0 0 "[ . 1 . 2]" 1
401 1 40 MET HA 1 43 ASN H 0.000 . 4.440 3.495 3.198 3.820 . 0 0 "[ . 1 . 2]" 1
402 1 40 MET HA 1 44 GLU H 0.000 . 5.110 3.218 2.951 3.492 . 0 0 "[ . 1 . 2]" 1
403 1 40 MET HB3 1 41 ALA H 0.000 . 4.480 2.562 2.321 2.714 . 0 0 "[ . 1 . 2]" 1
404 1 40 MET HB2 1 41 ALA H 0.000 . 3.710 3.746 3.680 3.795 0.085 16 0 "[ . 1 . 2]" 1
405 1 40 MET ME 1 40 MET HG2 0.000 . 3.850 2.487 2.327 2.554 . 0 0 "[ . 1 . 2]" 1
406 1 40 MET HG2 1 41 ALA H 0.000 . 5.060 3.956 3.711 4.183 . 0 0 "[ . 1 . 2]" 1
407 1 40 MET HG2 1 46 TYR H 0.000 . 5.060 5.117 5.006 5.190 0.130 6 0 "[ . 1 . 2]" 1
408 1 40 MET H 1 40 MET HB3 0.000 . 4.100 2.643 2.360 2.794 . 0 0 "[ . 1 . 2]" 1
409 1 40 MET H 1 40 MET HB2 0.000 . 3.320 2.546 2.425 2.609 . 0 0 "[ . 1 . 2]" 1
410 1 40 MET H 1 40 MET HG2 0.000 . 4.460 4.502 4.459 4.541 0.081 19 0 "[ . 1 . 2]" 1
411 1 40 MET H 1 41 ALA MB 0.000 . 5.130 4.074 3.968 4.215 . 0 0 "[ . 1 . 2]" 1
412 1 40 MET H 1 41 ALA H 0.000 . 3.480 2.433 2.355 2.549 . 0 0 "[ . 1 . 2]" 1
413 1 41 ALA HA 1 42 GLU H 0.000 . 3.980 3.479 3.395 3.509 . 0 0 "[ . 1 . 2]" 1
414 1 41 ALA MB 1 42 GLU H 0.000 . 3.840 2.475 2.288 2.830 . 0 0 "[ . 1 . 2]" 1
415 1 41 ALA H 1 41 ALA MB 0.000 . 3.210 2.214 2.158 2.251 . 0 0 "[ . 1 . 2]" 1
416 1 41 ALA H 1 42 GLU H 0.000 . 3.900 2.807 2.686 2.896 . 0 0 "[ . 1 . 2]" 1
417 1 42 GLU HB2 1 43 ASN HD21 0.000 . 5.300 4.748 2.705 5.336 0.036 17 0 "[ . 1 . 2]" 1
418 1 42 GLU HB2 1 43 ASN HD22 0.000 . 5.190 4.382 2.980 4.919 . 0 0 "[ . 1 . 2]" 1
419 1 42 GLU H 1 42 GLU HB2 0.000 . 3.460 2.616 2.490 2.711 . 0 0 "[ . 1 . 2]" 1
420 1 42 GLU H 1 42 GLU HG2 0.000 . 4.530 3.711 3.457 3.920 . 0 0 "[ . 1 . 2]" 1
421 1 43 ASN HA 1 43 ASN HD22 0.000 . 5.500 4.407 3.806 4.624 . 0 0 "[ . 1 . 2]" 1
422 1 43 ASN HB3 1 43 ASN HD22 0.000 . 3.850 3.765 3.487 3.972 0.122 15 0 "[ . 1 . 2]" 1
423 1 43 ASN HB3 1 44 GLU H 0.000 . 4.850 3.866 3.675 4.124 . 0 0 "[ . 1 . 2]" 1
424 1 43 ASN HB2 1 44 GLU H 0.000 . 4.890 3.147 2.979 3.320 . 0 0 "[ . 1 . 2]" 1
425 1 43 ASN H 1 43 ASN HB3 0.000 . 3.590 3.665 3.509 3.741 0.151 15 0 "[ . 1 . 2]" 1
426 1 43 ASN H 1 43 ASN HB2 0.000 . 3.570 2.489 2.359 2.601 . 0 0 "[ . 1 . 2]" 1
427 1 43 ASN H 1 44 GLU H 0.000 . 3.510 2.272 2.079 2.872 . 0 0 "[ . 1 . 2]" 1
428 1 44 GLU H 1 44 GLU HG2 0.000 . 5.250 4.085 3.908 4.282 . 0 0 "[ . 1 . 2]" 1
429 1 45 ASP HB3 1 46 TYR H 0.000 . 4.470 3.888 3.297 4.442 . 0 0 "[ . 1 . 2]" 1
430 1 45 ASP HB2 1 46 TYR H 0.000 . 5.500 4.247 3.485 4.426 . 0 0 "[ . 1 . 2]" 1
431 1 45 ASP H 1 46 TYR H 0.000 . 5.500 4.367 4.306 4.459 . 0 0 "[ . 1 . 2]" 1
432 1 46 TYR HA 1 46 TYR QD 0.000 . 3.630 2.758 2.310 3.040 . 0 0 "[ . 1 . 2]" 1
433 1 46 TYR HA 1 47 ILE H 0.000 . 3.130 1.910 1.835 1.955 . 0 0 "[ . 1 . 2]" 1
434 1 46 TYR HB2 1 47 ILE H 0.000 . 4.900 4.124 4.050 4.186 . 0 0 "[ . 1 . 2]" 1
435 1 46 TYR QD 1 47 ILE H 0.000 . 5.500 3.565 3.071 3.918 . 0 0 "[ . 1 . 2]" 1
436 1 46 TYR QE 1 48 CYS HA 0.000 . 4.620 3.468 3.146 3.684 . 0 0 "[ . 1 . 2]" 1
437 1 46 TYR QE 1 48 CYS HB3 0.000 . 5.000 2.779 2.233 3.381 . 0 0 "[ . 1 . 2]" 1
438 1 46 TYR QE 1 48 CYS HB2 0.000 . 4.890 3.616 3.240 3.974 . 0 0 "[ . 1 . 2]" 1
439 1 46 TYR H 1 46 TYR QD 0.000 . 5.500 4.266 4.175 4.329 . 0 0 "[ . 1 . 2]" 1
440 1 46 TYR H 1 47 ILE H 0.000 . 5.500 4.205 4.052 4.333 . 0 0 "[ . 1 . 2]" 1
441 1 47 ILE HA 1 47 ILE MD 0.000 . 3.790 2.134 2.063 2.222 . 0 0 "[ . 1 . 2]" 1
442 1 47 ILE HA 1 47 ILE HG12 0.000 . 4.410 3.171 3.054 3.216 . 0 0 "[ . 1 . 2]" 1
443 1 47 ILE HA 1 47 ILE MG 0.000 . 3.560 2.370 2.293 2.426 . 0 0 "[ . 1 . 2]" 1
444 1 47 ILE HA 1 48 CYS H 0.000 . 3.430 2.470 2.416 2.536 . 0 0 "[ . 1 . 2]" 1
445 1 47 ILE HG13 1 47 ILE MG 0.000 . 3.300 2.346 2.313 2.381 . 0 0 "[ . 1 . 2]" 1
446 1 47 ILE MG 1 48 CYS HA 0.000 . 5.100 3.974 3.844 4.083 . 0 0 "[ . 1 . 2]" 1
447 1 47 ILE MG 1 48 CYS H 0.000 . 4.090 2.411 2.258 2.616 . 0 0 "[ . 1 . 2]" 1
448 1 47 ILE MG 1 51 CYS HA 0.000 . 4.870 3.999 3.836 4.110 . 0 0 "[ . 1 . 2]" 1
449 1 47 ILE MG 1 51 CYS HB3 0.000 . 3.790 2.079 1.948 2.838 . 0 0 "[ . 1 . 2]" 1
450 1 47 ILE MG 1 51 CYS HB2 0.000 . 3.610 2.149 2.075 2.241 . 0 0 "[ . 1 . 2]" 1
451 1 47 ILE MG 1 51 CYS H 0.000 . 4.620 3.780 3.626 3.850 . 0 0 "[ . 1 . 2]" 1
452 1 47 ILE MG 1 52 ALA HA 0.000 . 3.380 2.777 2.098 2.901 . 0 0 "[ . 1 . 2]" 1
453 1 47 ILE MG 1 52 ALA MB 0.000 . 3.330 2.320 2.017 2.366 . 0 0 "[ . 1 . 2]" 1
454 1 47 ILE MG 1 52 ALA H 0.000 . 4.070 3.014 2.622 3.178 . 0 0 "[ . 1 . 2]" 1
455 1 47 ILE H 1 47 ILE HB 0.000 . 3.810 2.652 2.591 2.739 . 0 0 "[ . 1 . 2]" 1
456 1 47 ILE H 1 47 ILE MD 0.000 . 4.750 3.529 3.427 3.660 . 0 0 "[ . 1 . 2]" 1
457 1 47 ILE H 1 47 ILE HG13 0.000 . 4.810 3.996 3.880 4.130 . 0 0 "[ . 1 . 2]" 1
458 1 47 ILE H 1 47 ILE HG12 0.000 . 4.250 2.599 2.468 2.771 . 0 0 "[ . 1 . 2]" 1
459 1 47 ILE H 1 47 ILE MG 0.000 . 4.600 3.868 3.842 3.894 . 0 0 "[ . 1 . 2]" 1
460 1 47 ILE H 1 48 CYS H 0.000 . 5.320 4.672 4.605 4.724 . 0 0 "[ . 1 . 2]" 1
461 1 48 CYS HA 1 49 ILE H 0.000 . 3.270 2.481 2.412 2.531 . 0 0 "[ . 1 . 2]" 1
462 1 48 CYS HA 1 50 ASN H 0.000 . 5.110 4.523 4.402 4.598 . 0 0 "[ . 1 . 2]" 1
463 1 48 CYS HB3 1 49 ILE H 0.000 . 3.630 3.685 3.646 3.728 0.098 7 0 "[ . 1 . 2]" 1
464 1 48 CYS HB3 1 50 ASN H 0.000 . 4.870 4.331 4.248 4.388 . 0 0 "[ . 1 . 2]" 1
465 1 48 CYS HB3 1 51 CYS H 0.000 . 5.490 4.193 4.121 4.390 . 0 0 "[ . 1 . 2]" 1
466 1 48 CYS HB2 1 49 ILE H 0.000 . 4.400 2.231 2.165 2.299 . 0 0 "[ . 1 . 2]" 1
467 1 48 CYS H 1 48 CYS HB2 0.000 . 3.870 3.661 3.626 3.714 . 0 0 "[ . 1 . 2]" 1
468 1 48 CYS H 1 49 ILE H 0.000 . 5.500 4.342 4.292 4.406 . 0 0 "[ . 1 . 2]" 1
469 1 48 CYS H 1 51 CYS HB3 0.000 . 5.500 3.310 3.157 4.037 . 0 0 "[ . 1 . 2]" 1
470 1 48 CYS H 1 51 CYS HB2 0.000 . 4.850 1.775 1.635 2.331 . 0 0 "[ . 1 . 2]" 1
471 1 48 CYS H 1 51 CYS H 0.000 . 5.440 3.218 3.124 3.334 . 0 0 "[ . 1 . 2]" 1
472 1 49 ILE HA 1 49 ILE HB 0.000 . 3.130 2.400 2.374 2.428 . 0 0 "[ . 1 . 2]" 1
473 1 49 ILE HA 1 49 ILE MD 0.000 . 4.330 3.723 3.703 3.750 . 0 0 "[ . 1 . 2]" 1
474 1 49 ILE HA 1 49 ILE HG13 0.000 . 3.630 2.434 2.396 2.476 . 0 0 "[ . 1 . 2]" 1
475 1 49 ILE HA 1 49 ILE HG12 0.000 . 3.850 3.136 3.062 3.205 . 0 0 "[ . 1 . 2]" 1
476 1 49 ILE HA 1 50 ASN H 0.000 . 4.630 3.547 3.486 3.597 . 0 0 "[ . 1 . 2]" 1
477 1 49 ILE HA 1 51 CYS H 0.000 . 5.150 4.449 4.253 4.830 . 0 0 "[ . 1 . 2]" 1
478 1 49 ILE HA 1 52 ALA MB 0.000 . 3.870 2.888 2.488 3.223 . 0 0 "[ . 1 . 2]" 1
479 1 49 ILE HA 1 52 ALA H 0.000 . 4.550 3.676 3.390 4.153 . 0 0 "[ . 1 . 2]" 1
480 1 49 ILE HB 1 49 ILE MD 0.000 . 3.630 2.346 2.309 2.386 . 0 0 "[ . 1 . 2]" 1
481 1 49 ILE HB 1 50 ASN H 0.000 . 5.220 4.052 4.000 4.160 . 0 0 "[ . 1 . 2]" 1
482 1 49 ILE HG13 1 50 ASN H 0.000 . 5.040 4.670 4.572 4.783 . 0 0 "[ . 1 . 2]" 1
483 1 49 ILE HG12 1 50 ASN HD21 0.000 . 5.500 5.236 4.745 5.515 0.015 7 0 "[ . 1 . 2]" 1
484 1 49 ILE HG12 1 50 ASN H 0.000 . 4.680 3.723 3.571 3.857 . 0 0 "[ . 1 . 2]" 1
485 1 49 ILE MG 1 50 ASN HD21 0.000 . 5.400 4.095 2.443 4.519 . 0 0 "[ . 1 . 2]" 1
486 1 49 ILE MG 1 50 ASN HD22 0.000 . 5.500 3.655 2.596 3.978 . 0 0 "[ . 1 . 2]" 1
487 1 49 ILE MG 1 50 ASN H 0.000 . 4.080 2.154 2.055 2.274 . 0 0 "[ . 1 . 2]" 1
488 1 49 ILE MG 1 51 CYS H 0.000 . 5.480 4.180 4.048 4.293 . 0 0 "[ . 1 . 2]" 1
489 1 49 ILE H 1 49 ILE HB 0.000 . 3.580 2.531 2.444 2.596 . 0 0 "[ . 1 . 2]" 1
490 1 49 ILE H 1 49 ILE MD 0.000 . 5.380 4.326 4.290 4.367 . 0 0 "[ . 1 . 2]" 1
491 1 49 ILE H 1 49 ILE HG13 0.000 . 4.370 4.395 4.376 4.413 0.043 2 0 "[ . 1 . 2]" 1
492 1 49 ILE H 1 49 ILE HG12 0.000 . 4.360 4.416 4.394 4.445 0.085 7 0 "[ . 1 . 2]" 1
493 1 49 ILE H 1 49 ILE MG 0.000 . 3.330 2.002 1.930 2.092 . 0 0 "[ . 1 . 2]" 1
494 1 49 ILE H 1 50 ASN H 0.000 . 4.100 2.876 2.825 2.991 . 0 0 "[ . 1 . 2]" 1
495 1 50 ASN HA 1 51 CYS H 0.000 . 5.100 3.456 3.401 3.505 . 0 0 "[ . 1 . 2]" 1
496 1 50 ASN HB3 1 50 ASN HD22 0.000 . 4.020 3.579 3.451 4.025 0.005 8 0 "[ . 1 . 2]" 1
497 1 50 ASN HB2 1 50 ASN HD22 0.000 . 4.040 3.910 3.427 4.044 0.004 5 0 "[ . 1 . 2]" 1
498 1 50 ASN H 1 50 ASN HB3 0.000 . 3.680 3.655 3.614 3.696 0.016 18 0 "[ . 1 . 2]" 1
499 1 50 ASN H 1 50 ASN HB2 0.000 . 4.250 2.500 2.439 2.602 . 0 0 "[ . 1 . 2]" 1
500 1 50 ASN H 1 50 ASN HD21 0.000 . 5.500 4.219 2.447 4.725 . 0 0 "[ . 1 . 2]" 1
501 1 50 ASN H 1 50 ASN HD22 0.000 . 4.990 4.559 3.633 4.902 . 0 0 "[ . 1 . 2]" 1
502 1 50 ASN H 1 51 CYS H 0.000 . 3.310 2.391 2.289 2.497 . 0 0 "[ . 1 . 2]" 1
503 1 50 ASN H 1 52 ALA H 0.000 . 4.690 3.805 3.688 3.955 . 0 0 "[ . 1 . 2]" 1
504 1 51 CYS HA 1 52 ALA H 0.000 . 4.520 3.411 3.373 3.459 . 0 0 "[ . 1 . 2]" 1
505 1 51 CYS HB3 1 52 ALA H 0.000 . 4.840 3.784 3.666 4.062 . 0 0 "[ . 1 . 2]" 1
506 1 51 CYS HB2 1 52 ALA H 0.000 . 4.420 3.054 2.954 3.171 . 0 0 "[ . 1 . 2]" 1
507 1 51 CYS H 1 51 CYS HB3 0.000 . 3.840 3.628 3.587 3.678 . 0 0 "[ . 1 . 2]" 1
508 1 51 CYS H 1 51 CYS HB2 0.000 . 3.510 2.415 2.350 2.556 . 0 0 "[ . 1 . 2]" 1
509 1 51 CYS H 1 52 ALA H 0.000 . 3.480 2.429 2.356 2.631 . 0 0 "[ . 1 . 2]" 1
510 1 52 ALA H 1 52 ALA MB 0.000 . 3.170 2.314 2.260 2.388 . 0 0 "[ . 1 . 2]" 1
511 1 21 CYS HB2 1 26 ASP H 0.000 . 5.350 4.341 4.131 4.962 . 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 10
_Distance_constraint_stats_list.Viol_count 63
_Distance_constraint_stats_list.Viol_total 228.216
_Distance_constraint_stats_list.Viol_max 0.594
_Distance_constraint_stats_list.Viol_rms 0.1135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0571
_Distance_constraint_stats_list.Viol_average_violations_only 0.1811
_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 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.542 0.131 8 0 "[ . 1 . 2]"
1 27 GLU 0.542 0.131 8 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 SER 5.603 0.321 14 0 "[ . 1 . 2]"
1 39 GLU 5.266 0.594 6 5 "[ .+ * *-* . 2]"
1 41 ALA 5.603 0.321 14 0 "[ . 1 . 2]"
1 43 ASN 5.266 0.594 6 5 "[ .+ * *-* . 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 19 VAL N 1 29 PHE O 0.000 . 3.300 2.936 2.850 3.076 . 0 0 "[ . 1 . 2]" 2
2 1 19 VAL O 1 29 PHE N 0.000 . 3.300 2.732 2.699 2.769 . 0 0 "[ . 1 . 2]" 2
3 1 21 CYS H 1 27 GLU O 0.000 . 2.300 2.225 2.050 2.431 0.131 8 0 "[ . 1 . 2]" 2
4 1 21 CYS N 1 27 GLU O 0.000 . 3.300 3.139 2.979 3.378 0.078 18 0 "[ . 1 . 2]" 2
5 1 30 HIS O 1 34 VAL H 0.000 . 2.300 2.001 1.881 2.112 . 0 0 "[ . 1 . 2]" 2
6 1 30 HIS O 1 34 VAL N 0.000 . 3.300 2.922 2.828 3.008 . 0 0 "[ . 1 . 2]" 2
7 1 37 SER O 1 41 ALA H 0.000 . 2.300 2.472 2.265 2.621 0.321 14 0 "[ . 1 . 2]" 2
8 1 37 SER O 1 41 ALA N 0.000 . 3.300 3.402 3.221 3.543 0.243 14 0 "[ . 1 . 2]" 2
9 1 39 GLU O 1 43 ASN H 0.000 . 2.300 2.447 1.831 2.894 0.594 6 5 "[ .+ * *-* . 2]" 2
10 1 39 GLU O 1 43 ASN N 0.000 . 3.300 3.175 2.701 3.521 0.221 8 0 "[ . 1 . 2]" 2
stop_
save_
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