NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379992 |
1i8g   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i8g
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 519
_Distance_constraint_stats_list.Viol_count 811
_Distance_constraint_stats_list.Viol_total 873.538
_Distance_constraint_stats_list.Viol_max 0.622
_Distance_constraint_stats_list.Viol_rms 0.0507
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1077
_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
2 1 LYS 0.000 0.000 . 0 "[ . 1]"
2 2 LEU 7.899 0.486 8 0 "[ . 1]"
2 3 PRO 6.195 0.137 7 0 "[ . 1]"
2 4 PRO 1.114 0.124 9 0 "[ . 1]"
2 5 GLY 1.277 0.105 2 0 "[ . 1]"
2 6 TRP 24.970 0.531 7 8 "[-***.*+ **]"
2 7 GLU 8.660 0.319 7 0 "[ . 1]"
2 8 LYS 3.318 0.138 2 0 "[ . 1]"
2 9 ARG 7.111 0.141 2 0 "[ . 1]"
2 10 MET 4.253 0.622 5 2 "[ + -]"
2 11 SER 1.656 0.108 4 0 "[ . 1]"
2 12 ARG 1.552 0.139 7 0 "[ . 1]"
2 13 SER 0.304 0.103 4 0 "[ . 1]"
2 14 SER 0.669 0.105 8 0 "[ . 1]"
2 15 GLY 2.033 0.112 1 0 "[ . 1]"
2 16 ARG 5.050 0.130 1 0 "[ . 1]"
2 17 VAL 2.274 0.130 1 0 "[ . 1]"
2 18 TYR 2.901 0.125 1 0 "[ . 1]"
2 19 TYR 8.593 0.486 8 0 "[ . 1]"
2 20 PHE 3.387 0.142 1 0 "[ . 1]"
2 21 ASN 3.736 0.213 1 0 "[ . 1]"
2 22 HIS 1.369 0.116 7 0 "[ . 1]"
2 23 ILE 2.260 0.226 6 0 "[ . 1]"
2 24 THR 2.345 0.499 8 0 "[ . 1]"
2 25 ASN 1.051 0.136 3 0 "[ . 1]"
2 26 ALA 2.293 0.499 8 0 "[ . 1]"
2 27 SER 1.504 0.131 8 0 "[ . 1]"
2 28 GLN 7.104 0.137 3 0 "[ . 1]"
2 29 TRP 4.569 0.149 3 0 "[ . 1]"
2 30 GLU 4.007 0.138 4 0 "[ . 1]"
2 31 ARG 10.254 0.531 7 8 "[-***.*+ **]"
2 32 PRO 4.669 0.158 6 0 "[ . 1]"
2 33 SER 2.361 0.149 9 0 "[ . 1]"
2 34 GLY 0.389 0.116 10 0 "[ . 1]"
2 35 ASN 1.442 0.119 6 0 "[ . 1]"
2 36 SER 0.206 0.103 6 0 "[ . 1]"
2 37 SER 0.956 0.130 8 0 "[ . 1]"
2 38 SER 1.321 0.130 8 0 "[ . 1]"
2 39 GLY 0.897 0.115 5 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 6 TRP HB2 2 6 TRP HE1 4.500 . 5.500 4.885 4.802 4.947 . 0 0 "[ . 1]" 1
2 2 3 PRO HD3 2 6 TRP HE1 4.500 . 5.500 5.298 4.693 5.611 0.111 3 0 "[ . 1]" 1
3 2 3 PRO HB3 2 6 TRP HE1 3.000 . 4.000 4.002 3.665 4.127 0.127 9 0 "[ . 1]" 1
4 2 3 PRO HB2 2 6 TRP HE1 4.000 . 5.000 2.723 2.387 2.917 . 0 0 "[ . 1]" 1
5 2 3 PRO HG3 2 6 TRP HE1 4.500 . 5.500 4.375 3.217 5.419 . 0 0 "[ . 1]" 1
6 2 3 PRO HG2 2 6 TRP HE1 4.500 . 5.500 3.112 2.389 4.022 . 0 0 "[ . 1]" 1
7 2 6 TRP HE1 2 32 PRO QG 4.000 . 5.000 3.084 2.565 3.600 . 0 0 "[ . 1]" 1
8 2 6 TRP HE1 2 32 PRO HB2 4.000 . 5.000 4.437 4.022 4.883 . 0 0 "[ . 1]" 1
9 2 6 TRP HE1 2 32 PRO HB3 4.000 . 5.000 3.748 3.433 4.136 . 0 0 "[ . 1]" 1
10 2 29 TRP HB3 2 29 TRP HE1 4.000 . 5.000 5.139 5.122 5.149 0.149 3 0 "[ . 1]" 1
11 2 7 GLU H 2 20 PHE H 2.000 . 3.000 3.054 2.888 3.117 0.117 2 0 "[ . 1]" 1
12 2 7 GLU H 2 8 LYS H 3.000 . 4.000 4.127 4.112 4.138 0.138 2 0 "[ . 1]" 1
13 2 7 GLU H 2 22 HIS H 4.000 . 5.000 4.425 3.808 4.930 . 0 0 "[ . 1]" 1
14 2 6 TRP HE3 2 7 GLU H 2.000 . 3.000 2.854 2.378 3.203 0.203 7 0 "[ . 1]" 1
15 2 7 GLU H 2 20 PHE QD 4.500 . 5.500 4.522 4.072 4.968 . 0 0 "[ . 1]" 1
16 2 6 TRP HZ3 2 7 GLU H 4.500 . 5.500 4.908 4.225 5.364 . 0 0 "[ . 1]" 1
17 2 7 GLU H 2 19 TYR QD 4.500 . 5.500 4.780 4.091 5.523 0.023 6 0 "[ . 1]" 1
18 2 6 TRP HA 2 7 GLU H 2.000 . 3.000 2.340 2.257 2.415 . 0 0 "[ . 1]" 1
19 2 7 GLU H 2 21 ASN HA 4.000 . 5.000 3.818 3.445 4.057 . 0 0 "[ . 1]" 1
20 2 6 TRP HB2 2 7 GLU H 4.000 . 5.000 4.141 3.924 4.354 . 0 0 "[ . 1]" 1
21 2 6 TRP HB3 2 7 GLU H 4.000 . 5.000 2.918 2.710 3.206 . 0 0 "[ . 1]" 1
22 2 7 GLU H 2 7 GLU QG 5.000 2.500 6.000 4.435 3.805 4.701 . 0 0 "[ . 1]" 1
23 2 7 GLU H 2 7 GLU HB2 3.000 . 4.000 3.411 3.153 3.665 . 0 0 "[ . 1]" 1
24 2 7 GLU H 2 7 GLU HB3 3.000 . 4.000 3.587 3.055 4.029 0.029 1 0 "[ . 1]" 1
25 2 2 LEU QD 2 7 GLU H 4.500 . 5.500 3.960 3.539 4.409 . 0 0 "[ . 1]" 1
26 2 19 TYR H 2 28 GLN H 3.000 . 4.000 3.281 2.798 3.499 . 0 0 "[ . 1]" 1
27 2 19 TYR H 2 20 PHE H 4.000 . 5.000 4.387 4.097 4.520 . 0 0 "[ . 1]" 1
28 2 9 ARG H 2 20 PHE H 4.500 . 5.500 4.410 4.220 4.600 . 0 0 "[ . 1]" 1
29 2 28 GLN H 2 29 TRP H 4.500 . 5.500 4.389 4.331 4.475 . 0 0 "[ . 1]" 1
30 2 27 SER H 2 28 GLN H 4.500 . 5.500 4.432 4.320 4.585 . 0 0 "[ . 1]" 1
31 2 20 PHE H 2 21 ASN H 4.000 . 5.000 4.402 4.261 4.506 . 0 0 "[ . 1]" 1
32 2 6 TRP HE3 2 20 PHE H 3.000 . 4.000 3.209 2.805 3.548 . 0 0 "[ . 1]" 1
33 2 6 TRP HZ3 2 20 PHE H 4.000 . 5.000 3.647 3.260 4.154 . 0 0 "[ . 1]" 1
34 2 27 SER HA 2 28 GLN H 2.000 . 3.000 2.015 1.931 2.125 . 0 0 "[ . 1]" 1
35 2 20 PHE H 2 20 PHE HA 2.000 . 3.000 3.074 3.037 3.090 0.090 2 0 "[ . 1]" 1
36 2 20 PHE HA 2 28 GLN H 4.000 . 5.000 3.443 3.149 3.705 . 0 0 "[ . 1]" 1
37 2 19 TYR HA 2 20 PHE H 2.000 . 3.000 2.088 1.949 2.216 . 0 0 "[ . 1]" 1
38 2 7 GLU HA 2 20 PHE H 4.000 . 5.000 4.555 4.336 4.745 . 0 0 "[ . 1]" 1
39 2 8 LYS HA 2 20 PHE H 3.000 . 4.000 3.102 2.595 3.399 . 0 0 "[ . 1]" 1
40 2 27 SER QB 2 28 GLN H 3.000 . 4.000 3.225 2.997 3.657 . 0 0 "[ . 1]" 1
41 2 20 PHE H 2 20 PHE HB3 3.000 . 4.000 2.616 2.394 3.085 . 0 0 "[ . 1]" 1
42 2 19 TYR HB3 2 28 GLN H 4.000 . 5.000 4.832 4.420 5.101 0.101 8 0 "[ . 1]" 1
43 2 19 TYR HB2 2 20 PHE H 3.000 . 4.000 3.860 3.313 4.135 0.135 6 0 "[ . 1]" 1
44 2 20 PHE H 2 20 PHE HB2 3.000 . 4.000 3.074 2.851 3.335 . 0 0 "[ . 1]" 1
45 2 28 GLN H 2 28 GLN HG2 4.000 . 5.000 2.838 2.656 3.111 . 0 0 "[ . 1]" 1
46 2 9 ARG QG 2 20 PHE H 4.500 . 5.000 3.881 3.373 4.280 . 0 0 "[ . 1]" 1
47 2 11 SER H 2 12 ARG H 4.500 . 5.500 4.335 3.520 4.715 . 0 0 "[ . 1]" 1
48 2 12 ARG H 2 13 SER H 3.000 . 4.000 3.629 2.827 4.103 0.103 4 0 "[ . 1]" 1
49 2 11 SER HA 2 12 ARG H 3.000 . 4.000 2.936 2.353 3.575 . 0 0 "[ . 1]" 1
50 2 11 SER QB 2 12 ARG H 4.000 . 5.000 2.610 2.154 3.356 . 0 0 "[ . 1]" 1
51 2 12 ARG H 2 12 ARG HA 2.000 . 3.000 2.689 2.344 3.054 0.054 2 0 "[ . 1]" 1
52 2 12 ARG H 2 12 ARG HD3 4.500 . 5.500 5.036 4.201 5.543 0.043 7 0 "[ . 1]" 1
53 2 12 ARG H 2 12 ARG HD2 4.500 . 5.500 4.774 2.861 5.607 0.107 9 0 "[ . 1]" 1
54 2 12 ARG H 2 12 ARG HG3 3.000 . 4.000 3.130 2.434 4.139 0.139 7 0 "[ . 1]" 1
55 2 12 ARG H 2 12 ARG HB3 4.000 . 5.000 3.530 2.031 4.213 . 0 0 "[ . 1]" 1
56 2 12 ARG H 2 12 ARG HB2 3.000 . 4.000 3.117 2.260 3.866 . 0 0 "[ . 1]" 1
57 2 11 SER H 2 18 TYR H 4.000 . 5.000 4.087 3.656 4.468 . 0 0 "[ . 1]" 1
58 2 10 MET H 2 11 SER H 4.000 . 5.000 4.620 4.448 4.776 . 0 0 "[ . 1]" 1
59 2 11 SER H 2 15 GLY H 5.000 2.500 6.000 4.069 3.343 4.686 . 0 0 "[ . 1]" 1
60 2 11 SER H 2 16 ARG H 3.000 . 4.000 3.284 2.880 3.734 . 0 0 "[ . 1]" 1
61 2 10 MET HA 2 11 SER H 2.000 . 3.000 2.261 2.145 2.377 . 0 0 "[ . 1]" 1
62 2 11 SER H 2 11 SER HA 2.000 . 3.000 3.030 2.842 3.101 0.101 3 0 "[ . 1]" 1
63 2 11 SER H 2 17 VAL HA 3.000 . 4.000 2.846 2.585 3.014 . 0 0 "[ . 1]" 1
64 2 11 SER H 2 11 SER HB3 3.000 . 4.000 2.789 2.476 3.073 . 0 0 "[ . 1]" 1
65 2 11 SER H 2 11 SER HB2 3.000 . 4.000 3.142 2.597 3.953 . 0 0 "[ . 1]" 1
66 2 10 MET HG3 2 11 SER H 4.000 . 5.000 4.747 4.486 5.067 0.067 2 0 "[ . 1]" 1
67 2 10 MET HG2 2 11 SER H 4.000 . 5.000 4.130 3.496 5.057 0.057 2 0 "[ . 1]" 1
68 2 10 MET HB3 2 11 SER H 4.000 . 5.000 3.898 3.711 3.996 . 0 0 "[ . 1]" 1
69 2 10 MET HB2 2 11 SER H 4.000 . 5.000 2.628 2.481 2.727 . 0 0 "[ . 1]" 1
70 2 11 SER H 2 17 VAL HB 4.000 . 5.000 4.479 4.107 4.798 . 0 0 "[ . 1]" 1
71 2 10 MET ME 2 11 SER H 4.000 . 5.000 4.139 4.097 4.204 . 0 0 "[ . 1]" 1
72 2 11 SER H 2 17 VAL MG1 5.000 2.500 6.000 5.065 5.047 5.101 . 0 0 "[ . 1]" 1
73 2 11 SER H 2 17 VAL MG2 5.000 2.500 6.000 4.835 4.453 5.032 . 0 0 "[ . 1]" 1
74 2 18 TYR H 2 19 TYR H 4.500 . 5.500 4.486 4.347 4.523 . 0 0 "[ . 1]" 1
75 2 19 TYR H 2 19 TYR QD 4.000 . 5.000 3.308 2.469 4.453 . 0 0 "[ . 1]" 1
76 2 19 TYR H 2 19 TYR HA 3.000 . 4.000 3.045 3.009 3.079 . 0 0 "[ . 1]" 1
77 2 19 TYR H 2 29 TRP HA 4.000 . 5.000 2.826 2.346 3.630 . 0 0 "[ . 1]" 1
78 2 18 TYR HA 2 19 TYR H 2.000 . 3.000 2.426 2.088 2.618 . 0 0 "[ . 1]" 1
79 2 19 TYR H 2 19 TYR HB3 3.000 . 4.000 3.044 2.622 3.807 . 0 0 "[ . 1]" 1
80 2 19 TYR H 2 19 TYR HB2 3.000 . 4.000 3.375 2.593 4.012 0.012 8 0 "[ . 1]" 1
81 2 18 TYR HB2 2 19 TYR H 4.000 . 5.000 2.542 2.288 3.201 . 0 0 "[ . 1]" 1
82 2 19 TYR H 2 28 GLN HG2 4.000 . 5.000 4.926 4.464 5.124 0.124 8 0 "[ . 1]" 1
83 2 7 GLU HA 2 8 LYS H 2.000 . 3.000 2.391 2.018 3.113 0.113 7 0 "[ . 1]" 1
84 2 8 LYS H 2 8 LYS HA 2.000 . 3.000 3.002 2.947 3.034 0.034 6 0 "[ . 1]" 1
85 2 8 LYS H 2 8 LYS HE3 5.000 2.500 6.000 5.233 4.749 6.028 0.028 9 0 "[ . 1]" 1
86 2 8 LYS H 2 8 LYS HE2 5.000 2.500 6.000 5.626 4.611 6.109 0.109 1 0 "[ . 1]" 1
87 2 7 GLU HG2 2 8 LYS H 4.000 . 5.000 3.384 2.861 3.902 . 0 0 "[ . 1]" 1
88 2 7 GLU HG3 2 8 LYS H 4.000 . 5.000 3.785 2.500 4.700 . 0 0 "[ . 1]" 1
89 2 7 GLU HB3 2 8 LYS H 4.000 . 5.000 2.951 2.108 4.181 . 0 0 "[ . 1]" 1
90 2 8 LYS H 2 8 LYS HB3 3.000 . 4.000 3.199 2.752 3.739 . 0 0 "[ . 1]" 1
91 2 8 LYS H 2 8 LYS HB2 3.000 . 4.000 3.816 2.527 4.127 0.127 2 0 "[ . 1]" 1
92 2 9 ARG H 2 18 TYR H 2.000 . 3.000 3.115 3.104 3.125 0.125 1 0 "[ . 1]" 1
93 2 9 ARG H 2 10 MET H 3.000 . 4.000 4.127 4.114 4.141 0.141 2 0 "[ . 1]" 1
94 2 9 ARG H 2 19 TYR HA 3.000 . 4.000 3.153 2.890 3.416 . 0 0 "[ . 1]" 1
95 2 8 LYS HA 2 9 ARG H 2.000 . 3.000 2.230 2.161 2.302 . 0 0 "[ . 1]" 1
96 2 9 ARG H 2 9 ARG HA 2.000 . 3.000 3.023 2.966 3.062 0.062 5 0 "[ . 1]" 1
97 2 9 ARG H 2 20 PHE HB3 4.000 . 5.000 4.990 4.524 5.118 0.118 9 0 "[ . 1]" 1
98 2 9 ARG H 2 9 ARG HD2 4.500 . 5.500 5.446 4.953 5.617 0.117 4 0 "[ . 1]" 1
99 2 8 LYS HB2 2 9 ARG H 4.000 . 5.000 3.149 2.802 4.268 . 0 0 "[ . 1]" 1
100 2 8 LYS HB3 2 9 ARG H 4.000 . 5.000 3.946 3.154 4.348 . 0 0 "[ . 1]" 1
101 2 8 LYS HD2 2 9 ARG H 3.000 . 4.000 3.909 3.421 4.110 0.110 3 0 "[ . 1]" 1
102 2 8 LYS HD3 2 9 ARG H 4.000 . 5.000 5.001 4.585 5.113 0.113 2 0 "[ . 1]" 1
103 2 9 ARG H 2 9 ARG QG 4.000 . 5.000 3.131 2.924 3.541 . 0 0 "[ . 1]" 1
104 2 9 ARG H 2 9 ARG HB2 3.000 . 4.000 2.699 2.537 2.883 . 0 0 "[ . 1]" 1
105 2 9 ARG H 2 9 ARG HB3 3.000 . 4.000 3.821 3.715 3.909 . 0 0 "[ . 1]" 1
106 2 39 GLY H 2 39 GLY HA2 2.000 . 3.000 2.851 2.643 3.064 0.064 1 0 "[ . 1]" 1
107 2 39 GLY H 2 39 GLY HA3 2.000 . 3.000 2.864 2.505 3.036 0.036 5 0 "[ . 1]" 1
108 2 2 LEU H 2 2 LEU HA 2.000 . 3.000 2.665 2.152 2.994 . 0 0 "[ . 1]" 1
109 2 1 LYS HA 2 2 LEU H 2.000 . 3.000 2.373 2.238 2.860 . 0 0 "[ . 1]" 1
110 2 2 LEU H 2 2 LEU HB2 4.000 . 5.000 3.720 3.587 4.095 . 0 0 "[ . 1]" 1
111 2 2 LEU H 2 2 LEU QD 4.500 . 5.500 3.075 2.379 3.881 . 0 0 "[ . 1]" 1
112 2 5 GLY H 2 6 TRP H 2.000 . 3.000 2.903 2.553 3.104 0.104 3 0 "[ . 1]" 1
113 2 4 PRO HA 2 5 GLY H 2.000 . 3.000 2.145 2.092 2.232 . 0 0 "[ . 1]" 1
114 2 5 GLY H 2 5 GLY HA2 2.000 . 3.000 2.503 2.463 2.567 . 0 0 "[ . 1]" 1
115 2 4 PRO HB2 2 5 GLY H 4.000 . 5.000 3.376 3.018 3.658 . 0 0 "[ . 1]" 1
116 2 4 PRO HG2 2 5 GLY H 4.000 . 5.000 4.848 4.654 5.004 0.004 9 0 "[ . 1]" 1
117 2 4 PRO HG3 2 5 GLY H 5.000 2.500 6.000 5.613 5.405 5.748 . 0 0 "[ . 1]" 1
118 2 4 PRO HB3 2 5 GLY H 4.000 . 5.000 3.927 3.726 4.093 . 0 0 "[ . 1]" 1
119 2 18 TYR H 2 18 TYR QD 4.000 . 5.000 3.036 2.553 3.639 . 0 0 "[ . 1]" 1
120 2 18 TYR H 2 18 TYR QE 4.000 . 5.000 4.672 4.504 4.934 . 0 0 "[ . 1]" 1
121 2 10 MET HA 2 18 TYR H 3.000 . 4.000 3.340 2.789 3.576 . 0 0 "[ . 1]" 1
122 2 18 TYR H 2 18 TYR HA 2.000 . 3.000 3.038 2.990 3.064 0.064 10 0 "[ . 1]" 1
123 2 17 VAL HA 2 18 TYR H 2.000 . 3.000 2.150 2.066 2.217 . 0 0 "[ . 1]" 1
124 2 8 LYS HA 2 18 TYR H 4.000 . 5.000 4.928 4.826 5.083 0.083 2 0 "[ . 1]" 1
125 2 9 ARG HA 2 18 TYR H 4.000 . 5.000 4.906 4.706 5.032 0.032 7 0 "[ . 1]" 1
126 2 18 TYR H 2 18 TYR HB3 3.000 . 4.000 3.287 2.999 3.494 . 0 0 "[ . 1]" 1
127 2 18 TYR H 2 18 TYR HB2 3.000 . 4.000 4.016 3.898 4.101 0.101 8 0 "[ . 1]" 1
128 2 17 VAL HB 2 18 TYR H 3.000 . 4.000 4.079 3.973 4.113 0.113 10 0 "[ . 1]" 1
129 2 10 MET ME 2 18 TYR H 5.000 2.500 6.000 4.898 4.880 4.929 . 0 0 "[ . 1]" 1
130 2 17 VAL MG1 2 18 TYR H 4.000 . 5.000 4.191 3.994 4.272 . 0 0 "[ . 1]" 1
131 2 17 VAL MG2 2 18 TYR H 4.000 . 5.000 2.680 2.564 2.786 . 0 0 "[ . 1]" 1
132 2 9 ARG HB2 2 18 TYR H 4.500 . 5.500 3.802 3.544 4.179 . 0 0 "[ . 1]" 1
133 2 9 ARG HB3 2 18 TYR H 4.500 . 5.500 4.804 4.571 5.141 . 0 0 "[ . 1]" 1
134 2 16 ARG H 2 17 VAL H 4.000 . 5.000 4.225 3.681 4.529 . 0 0 "[ . 1]" 1
135 2 17 VAL H 2 17 VAL HA 2.000 . 3.000 3.041 3.009 3.069 0.069 7 0 "[ . 1]" 1
136 2 16 ARG HA 2 17 VAL H 2.000 . 3.000 2.866 2.424 3.130 0.130 1 0 "[ . 1]" 1
137 2 16 ARG HD3 2 17 VAL H 4.500 . 5.500 5.319 4.778 5.607 0.107 3 0 "[ . 1]" 1
138 2 17 VAL H 2 17 VAL HB 3.000 . 4.000 3.379 3.024 3.607 . 0 0 "[ . 1]" 1
139 2 16 ARG HG3 2 17 VAL H 3.000 . 4.000 3.568 2.958 4.104 0.104 2 0 "[ . 1]" 1
140 2 16 ARG HB2 2 17 VAL H 4.500 . 5.500 3.185 1.965 3.722 0.035 8 0 "[ . 1]" 1
141 2 16 ARG HG2 2 17 VAL H 4.000 . 5.000 3.945 2.774 4.391 . 0 0 "[ . 1]" 1
142 2 17 VAL H 2 17 VAL MG1 4.000 . 5.000 2.376 2.120 2.601 . 0 0 "[ . 1]" 1
143 2 17 VAL H 2 17 VAL MG2 4.000 . 5.000 4.059 3.984 4.122 . 0 0 "[ . 1]" 1
144 2 30 GLU H 2 31 ARG H 4.000 . 5.000 4.160 2.817 4.577 . 0 0 "[ . 1]" 1
145 2 19 TYR QD 2 31 ARG H 5.000 2.500 6.000 4.552 3.089 5.310 . 0 0 "[ . 1]" 1
146 2 19 TYR QE 2 31 ARG H 5.000 2.500 6.000 3.896 2.223 4.741 0.277 4 0 "[ . 1]" 1
147 2 30 GLU HA 2 31 ARG H 2.000 . 3.000 2.350 1.854 3.125 0.125 4 0 "[ . 1]" 1
148 2 31 ARG H 2 31 ARG HD2 5.000 2.500 6.000 5.479 3.990 6.134 0.134 4 0 "[ . 1]" 1
149 2 31 ARG H 2 31 ARG HD3 4.000 . 5.000 4.289 2.476 5.098 0.098 4 0 "[ . 1]" 1
150 2 31 ARG H 2 31 ARG HA 2.000 . 3.000 2.889 2.359 3.039 0.039 3 0 "[ . 1]" 1
151 2 31 ARG H 2 32 PRO HD2 4.500 . 5.500 5.101 4.542 5.531 0.031 7 0 "[ . 1]" 1
152 2 30 GLU HG2 2 31 ARG H 4.000 . 5.000 4.153 1.898 5.138 0.138 4 0 "[ . 1]" 1
153 2 30 GLU HB3 2 31 ARG H 4.000 . 5.000 3.213 1.998 3.985 0.002 7 0 "[ . 1]" 1
154 2 30 GLU HB2 2 31 ARG H 4.000 . 5.000 3.557 2.411 4.316 . 0 0 "[ . 1]" 1
155 2 31 ARG H 2 31 ARG QB 3.000 . 4.000 2.338 1.808 2.991 . 0 0 "[ . 1]" 1
156 2 31 ARG H 2 31 ARG HG2 4.000 . 5.000 4.486 3.556 5.111 0.111 4 0 "[ . 1]" 1
157 2 31 ARG H 2 31 ARG HG3 4.000 . 5.000 4.406 3.923 5.018 0.018 7 0 "[ . 1]" 1
158 2 38 SER H 2 39 GLY HA2 4.000 . 5.000 4.867 3.794 5.115 0.115 5 0 "[ . 1]" 1
159 2 38 SER H 2 39 GLY HA3 4.000 . 5.000 4.632 4.073 5.101 0.101 2 0 "[ . 1]" 1
160 2 36 SER HA 2 38 SER H 4.000 . 5.000 4.426 3.864 5.103 0.103 6 0 "[ . 1]" 1
161 2 38 SER H 2 38 SER HB3 3.000 . 4.000 3.434 2.704 4.105 0.105 9 0 "[ . 1]" 1
162 2 37 SER HB3 2 38 SER H 3.000 . 4.000 3.351 2.407 4.111 0.111 8 0 "[ . 1]" 1
163 2 37 SER HB2 2 38 SER H 3.000 . 4.000 3.308 2.219 4.130 0.130 8 0 "[ . 1]" 1
164 2 33 SER H 2 34 GLY H 3.000 . 4.000 3.415 2.666 3.894 . 0 0 "[ . 1]" 1
165 2 33 SER HA 2 34 GLY H 3.000 . 4.000 3.411 2.329 3.581 . 0 0 "[ . 1]" 1
166 2 34 GLY H 2 34 GLY HA3 2.000 . 3.000 2.845 2.480 3.084 0.084 6 0 "[ . 1]" 1
167 2 34 GLY H 2 34 GLY HA2 2.000 . 3.000 2.513 2.377 2.882 . 0 0 "[ . 1]" 1
168 2 33 SER HB3 2 34 GLY H 3.000 . 4.000 3.010 2.170 4.115 0.115 10 0 "[ . 1]" 1
169 2 33 SER HB2 2 34 GLY H 3.000 . 4.000 3.400 2.569 4.116 0.116 10 0 "[ . 1]" 1
170 2 32 PRO QG 2 34 GLY H 4.000 . 5.000 4.762 3.519 4.970 . 0 0 "[ . 1]" 1
171 2 29 TRP H 2 30 GLU H 2.000 . 3.000 2.176 1.897 2.576 . 0 0 "[ . 1]" 1
172 2 29 TRP H 2 29 TRP HD1 3.000 . 4.000 3.440 2.803 4.100 0.100 6 0 "[ . 1]" 1
173 2 29 TRP H 2 29 TRP HA 2.000 . 3.000 3.094 3.072 3.115 0.115 1 0 "[ . 1]" 1
174 2 28 GLN HA 2 29 TRP H 2.000 . 3.000 2.743 2.651 2.994 . 0 0 "[ . 1]" 1
175 2 36 SER H 2 36 SER HA 3.000 . 4.000 2.864 2.349 3.051 . 0 0 "[ . 1]" 1
176 2 36 SER H 2 36 SER HB3 3.000 . 4.000 3.146 2.536 4.003 0.003 10 0 "[ . 1]" 1
177 2 36 SER H 2 36 SER HB2 3.000 . 4.000 3.353 2.443 3.719 . 0 0 "[ . 1]" 1
178 2 29 TRP H 2 29 TRP HB2 3.000 . 4.000 2.767 2.605 2.924 . 0 0 "[ . 1]" 1
179 2 29 TRP H 2 29 TRP HB3 3.000 . 4.000 3.849 3.724 3.962 . 0 0 "[ . 1]" 1
180 2 28 GLN HG3 2 29 TRP H 4.000 . 5.000 2.860 2.560 3.018 . 0 0 "[ . 1]" 1
181 2 28 GLN HB2 2 29 TRP H 3.000 . 4.000 2.153 1.999 2.299 . 0 0 "[ . 1]" 1
182 2 28 GLN HB3 2 29 TRP H 3.000 . 4.000 3.639 3.504 3.761 . 0 0 "[ . 1]" 1
183 2 28 GLN HG2 2 29 TRP H 3.000 . 4.000 4.094 3.969 4.118 0.118 2 0 "[ . 1]" 1
184 2 35 ASN H 2 35 ASN HA 2.000 . 3.000 3.030 2.899 3.093 0.093 8 0 "[ . 1]" 1
185 2 33 SER HA 2 35 ASN H 4.500 . 5.500 4.402 3.591 4.985 . 0 0 "[ . 1]" 1
186 2 34 GLY HA3 2 35 ASN H 3.000 . 4.000 3.086 2.281 3.595 . 0 0 "[ . 1]" 1
187 2 34 GLY HA2 2 35 ASN H 3.000 . 4.000 3.130 2.720 3.582 . 0 0 "[ . 1]" 1
188 2 33 SER HB3 2 35 ASN H 4.000 . 5.000 4.712 3.665 5.114 0.114 1 0 "[ . 1]" 1
189 2 35 ASN H 2 35 ASN HB3 4.000 . 5.000 3.250 2.621 3.933 . 0 0 "[ . 1]" 1
190 2 35 ASN H 2 35 ASN HB2 2.000 . 3.000 2.831 2.491 3.119 0.119 6 0 "[ . 1]" 1
191 2 37 SER H 2 37 SER HA 2.000 . 3.000 2.864 2.257 3.086 0.086 6 0 "[ . 1]" 1
192 2 37 SER H 2 37 SER HB2 3.000 . 4.000 3.081 2.540 3.883 . 0 0 "[ . 1]" 1
193 2 37 SER H 2 37 SER HB3 3.000 . 4.000 3.549 2.580 4.129 0.129 5 0 "[ . 1]" 1
194 2 22 HIS H 2 23 ILE H 4.000 . 5.000 2.887 2.483 4.468 . 0 0 "[ . 1]" 1
195 2 23 ILE H 2 25 ASN H 3.000 . 4.000 3.959 2.678 4.108 0.108 6 0 "[ . 1]" 1
196 2 23 ILE H 2 24 THR H 3.000 . 4.000 2.866 2.449 3.775 . 0 0 "[ . 1]" 1
197 2 21 ASN HD21 2 23 ILE H 4.000 . 5.000 2.855 2.309 4.922 . 0 0 "[ . 1]" 1
198 2 22 HIS HA 2 23 ILE H 3.000 . 4.000 3.394 2.670 3.599 . 0 0 "[ . 1]" 1
199 2 5 GLY HA3 2 23 ILE H 5.000 2.500 6.000 3.956 3.083 6.061 0.061 7 0 "[ . 1]" 1
200 2 22 HIS QB 2 23 ILE H 4.000 . 4.000 2.786 2.160 3.776 . 0 0 "[ . 1]" 1
201 2 23 ILE H 2 23 ILE HB 3.000 . 4.000 3.493 2.747 4.023 0.023 9 0 "[ . 1]" 1
202 2 23 ILE H 2 23 ILE HG12 2.000 . 3.000 2.391 2.024 3.101 0.101 6 0 "[ . 1]" 1
203 2 23 ILE H 2 23 ILE HG13 3.000 . 4.000 3.420 3.065 4.101 0.101 4 0 "[ . 1]" 1
204 2 23 ILE H 2 23 ILE MG 4.000 . 5.000 3.276 2.574 4.030 . 0 0 "[ . 1]" 1
205 2 23 ILE H 2 23 ILE MD 4.000 . 5.000 3.492 1.774 4.337 0.226 6 0 "[ . 1]" 1
206 2 26 ALA H 2 27 SER H 4.000 . 5.000 4.287 4.155 4.526 . 0 0 "[ . 1]" 1
207 2 20 PHE QD 2 27 SER H 4.500 . 5.500 3.623 3.125 4.161 . 0 0 "[ . 1]" 1
208 2 27 SER H 2 27 SER HA 2.000 . 3.000 3.052 3.023 3.084 0.084 9 0 "[ . 1]" 1
209 2 26 ALA HA 2 27 SER H 2.000 . 3.000 2.152 2.099 2.258 . 0 0 "[ . 1]" 1
210 2 27 SER H 2 27 SER QB 3.000 . 4.000 2.808 2.547 2.947 . 0 0 "[ . 1]" 1
211 2 26 ALA MB 2 27 SER H 4.000 . 5.000 3.340 3.209 3.653 . 0 0 "[ . 1]" 1
212 2 6 TRP HE3 2 21 ASN H 5.000 2.500 6.000 4.425 4.127 4.670 . 0 0 "[ . 1]" 1
213 2 21 ASN H 2 26 ALA H 4.000 . 5.000 3.202 2.859 4.133 . 0 0 "[ . 1]" 1
214 2 20 PHE QD 2 21 ASN H 5.000 2.500 6.000 3.486 2.766 3.847 . 0 0 "[ . 1]" 1
215 2 21 ASN H 2 27 SER HA 3.000 . 4.000 3.807 3.550 4.101 0.101 5 0 "[ . 1]" 1
216 2 20 PHE HA 2 21 ASN H 2.000 . 3.000 2.115 2.080 2.152 . 0 0 "[ . 1]" 1
217 2 6 TRP HA 2 21 ASN H 4.500 . 5.500 4.699 4.450 4.911 . 0 0 "[ . 1]" 1
218 2 21 ASN H 2 21 ASN HA 2.000 . 3.000 3.027 2.983 3.070 0.070 5 0 "[ . 1]" 1
219 2 33 SER H 2 33 SER HB2 4.000 . 5.000 3.734 2.565 4.356 . 0 0 "[ . 1]" 1
220 2 21 ASN H 2 21 ASN HB2 2.000 . 3.000 2.499 2.363 2.634 . 0 0 "[ . 1]" 1
221 2 21 ASN H 2 21 ASN HB3 2.000 . 3.000 2.831 2.711 3.101 0.101 7 0 "[ . 1]" 1
222 2 10 MET H 2 10 MET HA 2.000 . 3.000 3.009 2.917 3.058 0.058 9 0 "[ . 1]" 1
223 2 9 ARG HA 2 10 MET H 3.000 . 4.000 2.502 2.094 3.034 . 0 0 "[ . 1]" 1
224 2 9 ARG HD3 2 10 MET H 4.000 . 5.000 4.125 3.605 4.822 . 0 0 "[ . 1]" 1
225 2 9 ARG HD2 2 10 MET H 5.000 2.500 6.000 4.871 4.151 5.852 . 0 0 "[ . 1]" 1
226 2 10 MET H 2 10 MET HG3 4.000 . 5.000 3.556 2.351 4.652 . 0 0 "[ . 1]" 1
227 2 10 MET H 2 10 MET HG2 3.000 . 4.000 3.930 3.809 4.071 0.071 10 0 "[ . 1]" 1
228 2 10 MET H 2 10 MET HB2 3.000 . 4.000 3.916 3.774 4.108 0.108 10 0 "[ . 1]" 1
229 2 10 MET H 2 10 MET HB3 3.000 . 4.000 3.022 2.725 3.346 . 0 0 "[ . 1]" 1
230 2 10 MET H 2 10 MET ME 5.000 2.500 6.000 2.300 1.878 2.668 0.622 5 2 "[ + -]" 1
231 2 9 ARG QG 2 10 MET H 4.000 . 5.000 4.184 3.686 4.483 . 0 0 "[ . 1]" 1
232 2 32 PRO HD2 2 33 SER H 3.000 . 4.000 3.383 1.936 4.070 0.070 1 0 "[ . 1]" 1
233 2 31 ARG HA 2 33 SER H 3.000 . 4.000 4.088 3.774 4.149 0.149 9 0 "[ . 1]" 1
234 2 22 HIS H 2 22 HIS HD2 3.000 . 4.000 3.314 2.703 4.112 0.112 9 0 "[ . 1]" 1
235 2 20 PHE QE 2 22 HIS H 4.500 . 5.500 4.730 4.195 5.297 . 0 0 "[ . 1]" 1
236 2 20 PHE QD 2 22 HIS H 4.000 . 5.000 4.372 3.773 4.797 . 0 0 "[ . 1]" 1
237 2 6 TRP HA 2 22 HIS H 3.000 . 4.000 2.919 2.620 3.160 . 0 0 "[ . 1]" 1
238 2 5 GLY HA3 2 22 HIS H 4.000 . 5.000 4.118 3.737 4.723 . 0 0 "[ . 1]" 1
239 2 22 HIS H 2 22 HIS HA 2.000 . 3.000 3.012 2.940 3.052 0.052 2 0 "[ . 1]" 1
240 2 22 HIS H 2 22 HIS QB 3.000 . 4.000 2.297 2.073 2.451 . 0 0 "[ . 1]" 1
241 2 21 ASN HB2 2 22 HIS H 4.000 . 5.000 4.604 4.530 4.675 . 0 0 "[ . 1]" 1
242 2 22 HIS H 2 23 ILE HG12 4.000 . 5.000 4.198 3.696 5.116 0.116 7 0 "[ . 1]" 1
243 2 22 HIS H 2 23 ILE HG13 5.000 2.500 6.000 5.284 3.895 6.113 0.113 6 0 "[ . 1]" 1
244 2 22 HIS H 2 23 ILE MD 5.000 2.500 6.000 4.833 3.048 5.078 . 0 0 "[ . 1]" 1
245 2 21 ASN HB3 2 22 HIS H 4.000 . 5.000 4.226 3.993 4.382 . 0 0 "[ . 1]" 1
246 2 14 SER H 2 15 GLY H 3.000 . 4.000 3.793 2.870 4.105 0.105 8 0 "[ . 1]" 1
247 2 15 GLY H 2 16 ARG H 2.000 . 3.000 2.821 2.138 3.112 0.112 1 0 "[ . 1]" 1
248 2 14 SER HA 2 15 GLY H 3.000 . 4.000 2.251 2.132 2.620 . 0 0 "[ . 1]" 1
249 2 15 GLY H 2 16 ARG HA 4.000 . 5.000 4.705 4.397 5.068 0.068 4 0 "[ . 1]" 1
250 2 11 SER HB3 2 15 GLY H 4.500 . 5.500 5.489 5.034 5.607 0.107 6 0 "[ . 1]" 1
251 2 15 GLY H 2 15 GLY HA2 2.000 . 3.000 2.927 2.711 3.082 0.082 1 0 "[ . 1]" 1
252 2 15 GLY H 2 15 GLY HA3 2.000 . 3.000 2.896 2.489 3.088 0.088 8 0 "[ . 1]" 1
253 2 29 TRP HA 2 29 TRP HE3 4.000 . 5.000 4.388 3.813 4.975 . 0 0 "[ . 1]" 1
254 2 29 TRP HB2 2 29 TRP HE3 3.000 . 4.000 3.538 2.866 3.897 . 0 0 "[ . 1]" 1
255 2 29 TRP HB3 2 29 TRP HE3 4.000 . 5.000 2.401 2.319 2.611 . 0 0 "[ . 1]" 1
256 2 19 TYR QD 2 30 GLU H 4.000 . 5.000 3.365 2.991 4.152 . 0 0 "[ . 1]" 1
257 2 28 GLN HE21 2 30 GLU H 4.000 . 5.000 2.541 1.935 3.263 0.065 8 0 "[ . 1]" 1
258 2 29 TRP HA 2 30 GLU H 3.000 . 4.000 3.275 2.801 3.464 . 0 0 "[ . 1]" 1
259 2 28 GLN HA 2 30 GLU H 4.000 . 5.000 4.554 4.343 4.908 . 0 0 "[ . 1]" 1
260 2 30 GLU H 2 30 GLU HA 2.000 . 3.000 2.973 2.813 3.058 0.058 3 0 "[ . 1]" 1
261 2 29 TRP HB2 2 30 GLU H 4.000 . 5.000 3.711 3.225 4.489 . 0 0 "[ . 1]" 1
262 2 29 TRP HB3 2 30 GLU H 4.000 . 5.000 4.196 3.850 4.471 . 0 0 "[ . 1]" 1
263 2 30 GLU H 2 31 ARG HA 4.500 . 5.500 5.372 5.129 5.611 0.111 5 0 "[ . 1]" 1
264 2 28 GLN HB2 2 30 GLU H 4.000 . 5.000 3.230 2.901 3.648 . 0 0 "[ . 1]" 1
265 2 28 GLN HB3 2 30 GLU H 4.000 . 5.000 4.622 4.380 5.087 0.087 4 0 "[ . 1]" 1
266 2 30 GLU H 2 30 GLU HG2 4.000 . 5.000 4.067 3.160 5.111 0.111 8 0 "[ . 1]" 1
267 2 30 GLU H 2 30 GLU HG3 4.000 . 5.000 4.140 3.218 5.120 0.120 2 0 "[ . 1]" 1
268 2 30 GLU H 2 30 GLU HB2 3.000 . 4.000 2.877 2.477 3.770 . 0 0 "[ . 1]" 1
269 2 30 GLU H 2 30 GLU HB3 3.000 . 4.000 3.365 2.541 3.749 . 0 0 "[ . 1]" 1
270 2 24 THR H 2 25 ASN H 2.000 . 3.000 2.680 2.436 2.915 . 0 0 "[ . 1]" 1
271 2 25 ASN H 2 26 ALA H 3.000 . 4.000 2.764 2.588 2.879 . 0 0 "[ . 1]" 1
272 2 20 PHE QE 2 25 ASN H 4.500 . 5.500 4.830 4.341 5.051 . 0 0 "[ . 1]" 1
273 2 25 ASN H 2 25 ASN HA 2.000 . 3.000 2.378 2.261 2.628 . 0 0 "[ . 1]" 1
274 2 25 ASN H 2 25 ASN HB3 3.000 . 4.000 3.865 3.205 4.136 0.136 3 0 "[ . 1]" 1
275 2 25 ASN H 2 25 ASN HB2 4.000 . 5.000 3.613 3.338 4.395 . 0 0 "[ . 1]" 1
276 2 21 ASN HB2 2 25 ASN H 4.000 . 5.000 4.673 4.082 4.969 . 0 0 "[ . 1]" 1
277 2 25 ASN H 2 26 ALA MB 5.000 2.500 6.000 4.050 3.910 4.608 . 0 0 "[ . 1]" 1
278 2 24 THR MG 2 25 ASN H 3.000 . 4.000 3.302 3.225 3.339 . 0 0 "[ . 1]" 1
279 2 21 ASN HB3 2 25 ASN H 4.000 . 5.000 2.968 2.342 3.270 . 0 0 "[ . 1]" 1
280 2 14 SER H 2 14 SER HA 3.000 . 4.000 2.961 2.366 3.092 . 0 0 "[ . 1]" 1
281 2 13 SER HA 2 14 SER H 4.000 . 5.000 3.318 2.216 3.580 . 0 0 "[ . 1]" 1
282 2 14 SER H 2 14 SER HB3 4.000 . 5.000 3.369 2.636 4.140 . 0 0 "[ . 1]" 1
283 2 14 SER H 2 14 SER HB2 3.000 . 4.000 3.546 3.116 4.104 0.104 5 0 "[ . 1]" 1
284 2 16 ARG H 2 16 ARG HA 2.000 . 3.000 3.057 3.027 3.088 0.088 10 0 "[ . 1]" 1
285 2 11 SER HB3 2 16 ARG H 3.000 . 4.000 3.350 2.677 4.108 0.108 4 0 "[ . 1]" 1
286 2 11 SER HB2 2 16 ARG H 4.000 . 5.000 4.374 3.735 5.107 0.107 3 0 "[ . 1]" 1
287 2 15 GLY HA2 2 16 ARG H 3.000 . 4.000 3.523 3.371 3.586 . 0 0 "[ . 1]" 1
288 2 15 GLY HA3 2 16 ARG H 3.000 . 4.000 2.534 2.174 2.831 . 0 0 "[ . 1]" 1
289 2 16 ARG H 2 16 ARG HD3 3.000 . 4.000 3.915 2.695 4.120 0.120 10 0 "[ . 1]" 1
290 2 16 ARG H 2 16 ARG HD2 3.000 . 4.000 3.700 3.256 4.110 0.110 1 0 "[ . 1]" 1
291 2 16 ARG H 2 16 ARG HB3 3.000 . 4.000 3.758 3.507 4.032 0.032 2 0 "[ . 1]" 1
292 2 16 ARG H 2 16 ARG HB2 3.000 . 4.000 2.912 2.560 4.053 0.053 8 0 "[ . 1]" 1
293 2 16 ARG H 2 16 ARG HG2 4.000 . 5.000 4.745 2.912 5.050 0.050 1 0 "[ . 1]" 1
294 2 35 ASN HB2 2 35 ASN HD21 4.000 . 5.000 3.079 2.201 3.541 . 0 0 "[ . 1]" 1
295 2 25 ASN HB3 2 25 ASN HD21 3.000 . 4.000 2.511 2.227 3.467 . 0 0 "[ . 1]" 1
296 2 25 ASN HB2 2 25 ASN HD21 3.000 . 4.000 3.299 2.365 3.573 . 0 0 "[ . 1]" 1
297 2 29 TRP HB2 2 29 TRP HD1 3.000 . 4.000 3.232 2.856 3.756 . 0 0 "[ . 1]" 1
298 2 29 TRP HB3 2 29 TRP HD1 3.000 . 4.000 3.840 3.713 3.892 . 0 0 "[ . 1]" 1
299 2 28 GLN HA 2 28 GLN HE22 5.000 2.500 6.000 6.079 5.820 6.115 0.115 8 0 "[ . 1]" 1
300 2 28 GLN HE22 2 32 PRO HA 4.500 . 5.500 5.173 4.484 5.605 0.105 9 0 "[ . 1]" 1
301 2 28 GLN HE22 2 28 GLN HG3 3.000 . 4.000 3.536 3.422 3.638 . 0 0 "[ . 1]" 1
302 2 28 GLN HE22 2 30 GLU HG2 4.000 . 5.000 4.784 2.440 5.125 0.125 9 0 "[ . 1]" 1
303 2 28 GLN HE22 2 28 GLN HG2 4.000 . 5.000 4.070 4.016 4.122 . 0 0 "[ . 1]" 1
304 2 28 GLN HE22 2 30 GLU HB3 4.000 . 5.000 4.044 2.516 5.120 0.120 10 0 "[ . 1]" 1
305 2 28 GLN HE22 2 30 GLU HB2 4.000 . 5.000 3.733 2.745 5.116 0.116 3 0 "[ . 1]" 1
306 2 6 TRP H 2 6 TRP HA 2.000 . 3.000 2.930 2.880 2.968 . 0 0 "[ . 1]" 1
307 2 6 TRP H 2 7 GLU HA 4.000 . 5.000 5.108 5.029 5.127 0.127 9 0 "[ . 1]" 1
308 2 4 PRO HA 2 6 TRP H 4.000 . 5.000 3.552 3.306 3.768 . 0 0 "[ . 1]" 1
309 2 5 GLY HA3 2 6 TRP H 3.000 . 4.000 3.498 3.184 3.699 . 0 0 "[ . 1]" 1
310 2 6 TRP H 2 6 TRP HB2 3.000 . 4.000 1.897 1.844 1.966 . 0 0 "[ . 1]" 1
311 2 5 GLY HA2 2 6 TRP H 3.000 . 4.000 3.518 3.281 3.758 . 0 0 "[ . 1]" 1
312 2 6 TRP H 2 6 TRP HB3 2.000 . 3.000 3.148 3.137 3.162 0.162 7 0 "[ . 1]" 1
313 2 3 PRO HB3 2 6 TRP H 5.000 2.500 6.000 6.047 5.716 6.122 0.122 10 0 "[ . 1]" 1
314 2 2 LEU QD 2 6 TRP H 5.000 2.500 6.000 3.424 3.139 3.951 . 0 0 "[ . 1]" 1
315 2 6 TRP HZ2 2 32 PRO QG 3.000 . 4.000 3.056 2.823 3.291 . 0 0 "[ . 1]" 1
316 2 6 TRP HE3 2 19 TYR QD 4.000 . 5.000 3.241 2.580 4.034 . 0 0 "[ . 1]" 1
317 2 6 TRP HE3 2 20 PHE HA 4.000 . 5.000 4.507 4.327 4.777 . 0 0 "[ . 1]" 1
318 2 6 TRP HE3 2 19 TYR HA 4.000 . 5.000 4.439 4.273 4.638 . 0 0 "[ . 1]" 1
319 2 6 TRP HA 2 6 TRP HE3 3.000 . 4.000 3.225 3.011 3.471 . 0 0 "[ . 1]" 1
320 2 6 TRP HE3 2 7 GLU HA 3.000 . 4.000 4.221 4.152 4.252 0.252 9 0 "[ . 1]" 1
321 2 6 TRP HE3 2 21 ASN HA 4.000 . 5.000 3.873 3.620 4.024 . 0 0 "[ . 1]" 1
322 2 6 TRP HB2 2 6 TRP HE3 3.000 . 4.000 3.979 3.876 4.092 0.092 4 0 "[ . 1]" 1
323 2 6 TRP HB3 2 6 TRP HE3 4.000 . 5.000 2.484 2.326 2.649 . 0 0 "[ . 1]" 1
324 2 6 TRP HE3 2 19 TYR HB3 4.000 . 5.000 4.708 3.101 5.344 0.344 4 0 "[ . 1]" 1
325 2 6 TRP HE3 2 19 TYR HB2 4.000 . 5.000 4.728 4.061 5.302 0.302 10 0 "[ . 1]" 1
326 2 6 TRP HE3 2 32 PRO HD3 4.500 . 5.500 4.917 4.326 5.313 . 0 0 "[ . 1]" 1
327 2 6 TRP HE3 2 7 GLU HB3 5.000 2.500 6.000 6.118 5.280 6.319 0.319 7 0 "[ . 1]" 1
328 2 6 TRP HE3 2 21 ASN HB2 5.000 2.500 6.000 4.574 4.227 4.840 . 0 0 "[ . 1]" 1
329 2 2 LEU HB2 2 6 TRP HE3 4.500 . 5.500 5.820 5.806 5.837 0.337 8 0 "[ . 1]" 1
330 2 2 LEU QD 2 6 TRP HE3 5.000 2.500 6.000 3.338 2.418 3.811 0.082 8 0 "[ . 1]" 1
331 2 20 PHE HZ 2 25 ASN HA 4.500 . 5.500 3.134 2.806 4.397 . 0 0 "[ . 1]" 1
332 2 25 ASN HB3 2 25 ASN HD22 4.000 . 5.000 3.661 3.573 4.024 . 0 0 "[ . 1]" 1
333 2 25 ASN HB2 2 25 ASN HD22 4.000 . 5.000 3.965 3.642 4.059 . 0 0 "[ . 1]" 1
334 2 12 ARG HD3 2 12 ARG HE 2.000 . 3.000 2.924 2.678 3.109 0.109 5 0 "[ . 1]" 1
335 2 12 ARG HD2 2 12 ARG HE 2.000 . 3.000 2.900 2.552 3.106 0.106 3 0 "[ . 1]" 1
336 2 24 THR H 2 24 THR HB 4.000 . 5.000 2.414 2.254 2.547 . 0 0 "[ . 1]" 1
337 2 24 THR H 2 24 THR HA 2.000 . 3.000 2.990 2.917 3.043 0.043 7 0 "[ . 1]" 1
338 2 21 ASN HB2 2 24 THR H 4.000 . 5.000 4.977 4.315 5.118 0.118 7 0 "[ . 1]" 1
339 2 23 ILE HB 2 24 THR H 3.000 . 4.000 3.171 2.516 3.732 . 0 0 "[ . 1]" 1
340 2 23 ILE HG12 2 24 THR H 4.000 . 5.000 3.470 2.399 4.657 . 0 0 "[ . 1]" 1
341 2 24 THR H 2 24 THR MG 4.000 . 5.000 3.805 3.484 3.879 . 0 0 "[ . 1]" 1
342 2 21 ASN HB3 2 24 THR H 4.500 . 5.500 3.641 2.918 3.870 . 0 0 "[ . 1]" 1
343 2 22 HIS HA 2 22 HIS HE1 4.000 . 5.000 4.941 4.698 5.105 0.105 8 0 "[ . 1]" 1
344 2 31 ARG HD3 2 31 ARG HE 2.000 . 3.000 2.815 2.420 3.096 0.096 6 0 "[ . 1]" 1
345 2 31 ARG HD2 2 31 ARG HE 2.000 . 3.000 2.932 2.500 3.104 0.104 2 0 "[ . 1]" 1
346 2 31 ARG QB 2 31 ARG HE 4.000 . 5.000 2.660 1.877 3.645 0.123 2 0 "[ . 1]" 1
347 2 31 ARG HE 2 31 ARG HG2 2.000 . 3.000 2.790 2.379 3.130 0.130 3 0 "[ . 1]" 1
348 2 31 ARG HE 2 31 ARG HG3 5.000 2.500 6.000 3.770 3.638 4.074 . 0 0 "[ . 1]" 1
349 2 26 ALA H 2 26 ALA HA 2.000 . 3.000 3.036 2.784 3.082 0.082 1 0 "[ . 1]" 1
350 2 24 THR HB 2 26 ALA H 3.000 . 4.000 3.835 3.233 4.102 0.102 8 0 "[ . 1]" 1
351 2 25 ASN HB3 2 26 ALA H 4.000 . 5.000 4.518 4.064 4.642 . 0 0 "[ . 1]" 1
352 2 25 ASN HB2 2 26 ALA H 4.000 . 5.000 4.566 3.868 4.682 . 0 0 "[ . 1]" 1
353 2 21 ASN HB2 2 26 ALA H 3.000 . 4.000 3.964 3.629 4.109 0.109 5 0 "[ . 1]" 1
354 2 26 ALA H 2 26 ALA MB 4.000 . 5.000 2.609 2.193 2.773 . 0 0 "[ . 1]" 1
355 2 24 THR MG 2 26 ALA H 5.000 2.500 6.000 3.510 2.001 3.965 0.499 8 0 "[ . 1]" 1
356 2 21 ASN HB3 2 26 ALA H 4.000 . 5.000 2.779 2.577 2.916 . 0 0 "[ . 1]" 1
357 2 20 PHE QE 2 27 SER HA 4.500 . 5.500 4.435 3.553 5.168 . 0 0 "[ . 1]" 1
358 2 20 PHE HA 2 20 PHE QE 5.000 2.500 6.000 4.461 4.299 4.764 . 0 0 "[ . 1]" 1
359 2 20 PHE QE 2 22 HIS HA 3.000 . 4.000 2.683 2.320 3.086 . 0 0 "[ . 1]" 1
360 2 20 PHE QE 2 22 HIS QB 4.000 . 5.000 4.089 3.923 4.337 . 0 0 "[ . 1]" 1
361 2 20 PHE HB3 2 20 PHE QE 4.500 . 5.500 4.343 4.282 4.411 . 0 0 "[ . 1]" 1
362 2 6 TRP HA 2 6 TRP HD1 4.000 . 5.000 4.349 4.135 4.606 . 0 0 "[ . 1]" 1
363 2 3 PRO HA 2 6 TRP HD1 3.000 . 4.000 4.113 4.101 4.123 0.123 1 0 "[ . 1]" 1
364 2 4 PRO HA 2 6 TRP HD1 4.000 . 5.000 4.718 4.540 4.983 . 0 0 "[ . 1]" 1
365 2 4 PRO HD2 2 6 TRP HD1 4.500 . 5.500 4.174 4.085 4.403 . 0 0 "[ . 1]" 1
366 2 3 PRO HD2 2 6 TRP HD1 4.000 . 5.000 3.524 2.390 4.709 . 0 0 "[ . 1]" 1
367 2 4 PRO HD3 2 6 TRP HD1 4.000 . 5.000 5.111 5.104 5.124 0.124 9 0 "[ . 1]" 1
368 2 6 TRP HB2 2 6 TRP HD1 3.000 . 4.000 2.612 2.453 2.706 . 0 0 "[ . 1]" 1
369 2 3 PRO HD3 2 6 TRP HD1 4.000 . 5.000 4.760 4.007 5.032 0.032 6 0 "[ . 1]" 1
370 2 6 TRP HB3 2 6 TRP HD1 3.000 . 4.000 3.674 3.569 3.758 . 0 0 "[ . 1]" 1
371 2 3 PRO HB3 2 6 TRP HD1 3.000 . 4.000 3.556 3.286 3.692 . 0 0 "[ . 1]" 1
372 2 3 PRO HB2 2 6 TRP HD1 4.000 . 5.000 2.020 1.950 2.072 0.050 9 0 "[ . 1]" 1
373 2 3 PRO HG3 2 6 TRP HD1 4.000 . 5.000 4.442 3.725 4.933 . 0 0 "[ . 1]" 1
374 2 2 LEU HB2 2 6 TRP HD1 4.000 . 5.000 5.061 4.733 5.122 0.122 5 0 "[ . 1]" 1
375 2 6 TRP HD1 2 32 PRO QG 4.500 . 5.500 3.827 3.523 4.075 . 0 0 "[ . 1]" 1
376 2 6 TRP HD1 2 32 PRO HB3 4.500 . 5.500 5.608 5.494 5.635 0.135 9 0 "[ . 1]" 1
377 2 20 PHE HA 2 20 PHE QD 5.000 2.500 6.000 2.657 2.358 3.129 0.142 1 0 "[ . 1]" 1
378 2 20 PHE QD 2 22 HIS HA 4.000 . 5.000 3.774 3.551 4.057 . 0 0 "[ . 1]" 1
379 2 20 PHE QD 2 27 SER QB 4.000 . 5.000 2.430 2.159 3.546 . 0 0 "[ . 1]" 1
380 2 20 PHE QD 2 22 HIS QB 5.000 2.500 6.000 4.457 4.075 4.805 . 0 0 "[ . 1]" 1
381 2 20 PHE HB3 2 20 PHE QD 4.000 . 5.000 2.407 2.306 2.547 . 0 0 "[ . 1]" 1
382 2 20 PHE HB2 2 20 PHE QD 4.000 . 5.000 2.586 2.409 2.793 . 0 0 "[ . 1]" 1
383 2 9 ARG QG 2 20 PHE QD 4.000 . 5.000 3.628 2.861 4.680 . 0 0 "[ . 1]" 1
384 2 6 TRP HZ3 2 31 ARG HA 4.000 . 5.000 5.497 5.381 5.531 0.531 7 8 "[-***.*+ **]" 1
385 2 9 ARG HD3 2 9 ARG HE 2.000 . 3.000 2.923 2.501 3.091 0.091 1 0 "[ . 1]" 1
386 2 9 ARG HD2 2 9 ARG HE 2.000 . 3.000 2.734 2.493 3.100 0.100 8 0 "[ . 1]" 1
387 2 7 GLU HB2 2 9 ARG HE 4.500 . 5.500 5.079 4.106 5.605 0.105 3 0 "[ . 1]" 1
388 2 7 GLU HB3 2 9 ARG HE 4.500 . 5.500 4.245 3.060 5.482 . 0 0 "[ . 1]" 1
389 2 9 ARG HE 2 9 ARG QG 3.000 . 4.000 2.580 2.084 2.752 . 0 0 "[ . 1]" 1
390 2 9 ARG HB3 2 9 ARG HE 4.000 . 5.000 4.534 3.713 4.848 . 0 0 "[ . 1]" 1
391 2 9 ARG HB2 2 9 ARG HE 4.000 . 5.000 4.885 4.040 5.112 0.112 7 0 "[ . 1]" 1
392 2 16 ARG HB3 2 29 TRP HZ3 3.000 . 4.000 3.794 2.907 4.107 0.107 8 0 "[ . 1]" 1
393 2 16 ARG HG3 2 29 TRP HZ3 4.000 . 5.000 4.152 2.321 5.100 0.100 4 0 "[ . 1]" 1
394 2 16 ARG HG2 2 29 TRP HZ3 3.000 . 4.000 3.822 2.809 4.110 0.110 10 0 "[ . 1]" 1
395 2 18 TYR HB3 2 18 TYR QD 4.000 . 5.000 2.445 2.307 2.549 . 0 0 "[ . 1]" 1
396 2 18 TYR HB2 2 18 TYR HD1 3.000 . 4.000 3.432 2.640 3.755 . 0 0 "[ . 1]" 1
397 2 19 TYR HA 2 19 TYR QD 4.000 . 5.000 3.377 2.842 3.796 . 0 0 "[ . 1]" 1
398 2 19 TYR QD 2 30 GLU HA 4.500 . 5.500 4.289 3.275 4.859 . 0 0 "[ . 1]" 1
399 2 8 LYS HA 2 19 TYR QD 4.500 . 5.500 3.946 3.017 4.634 . 0 0 "[ . 1]" 1
400 2 19 TYR HB3 2 19 TYR QD 4.000 . 5.000 2.375 2.229 2.512 . 0 0 "[ . 1]" 1
401 2 19 TYR HB2 2 19 TYR QD 3.000 . 4.000 2.553 2.412 2.794 . 0 0 "[ . 1]" 1
402 2 19 TYR QD 2 32 PRO HD2 5.000 2.500 6.000 4.484 3.241 5.350 . 0 0 "[ . 1]" 1
403 2 8 LYS HB3 2 19 TYR QD 4.000 . 5.000 3.331 2.321 4.672 . 0 0 "[ . 1]" 1
404 2 8 LYS HB2 2 19 TYR QD 4.500 . 5.500 4.392 3.571 5.221 . 0 0 "[ . 1]" 1
405 2 2 LEU QD 2 19 TYR QD 4.000 2.500 5.000 3.190 2.236 3.731 0.264 3 0 "[ . 1]" 1
406 2 19 TYR QD 2 31 ARG HG3 4.500 . 5.500 5.095 4.081 5.492 . 0 0 "[ . 1]" 1
407 2 19 TYR HA 2 19 TYR QE 5.000 2.500 6.000 5.166 4.600 5.570 . 0 0 "[ . 1]" 1
408 2 19 TYR QE 2 30 GLU HA 4.000 . 5.000 4.368 3.207 5.028 0.028 10 0 "[ . 1]" 1
409 2 19 TYR QE 2 31 ARG HD3 5.000 2.500 6.000 5.138 3.311 5.733 . 0 0 "[ . 1]" 1
410 2 16 ARG HD3 2 16 ARG HE 3.000 . 4.000 2.708 2.405 3.090 . 0 0 "[ . 1]" 1
411 2 16 ARG HD2 2 16 ARG HE 2.000 . 3.000 2.927 2.446 3.057 0.057 10 0 "[ . 1]" 1
412 2 16 ARG HB3 2 16 ARG HE 4.500 . 5.500 4.961 4.741 5.179 . 0 0 "[ . 1]" 1
413 2 16 ARG HE 2 16 ARG HG3 3.000 . 4.000 3.095 2.663 3.571 . 0 0 "[ . 1]" 1
414 2 16 ARG HE 2 16 ARG HG2 3.000 . 4.000 2.895 2.529 3.314 . 0 0 "[ . 1]" 1
415 2 19 TYR QE 2 31 ARG QB 4.000 2.500 5.000 3.555 2.601 4.490 . 0 0 "[ . 1]" 1
416 2 2 LEU QD 2 19 TYR QE 5.000 2.500 6.000 2.667 2.014 3.665 0.486 8 0 "[ . 1]" 1
417 2 19 TYR QE 2 31 ARG HG3 4.000 . 5.000 4.021 3.018 5.006 0.006 9 0 "[ . 1]" 1
418 2 28 GLN HE21 2 32 PRO HA 4.500 . 5.500 5.618 5.602 5.632 0.132 3 0 "[ . 1]" 1
419 2 28 GLN HE21 2 28 GLN HG3 3.000 . 4.000 2.187 2.014 2.461 . 0 0 "[ . 1]" 1
420 2 28 GLN HB2 2 28 GLN HE21 2.000 . 3.000 3.052 2.674 3.137 0.137 3 0 "[ . 1]" 1
421 2 28 GLN HB3 2 28 GLN HE21 3.000 . 4.000 4.000 3.473 4.111 0.111 6 0 "[ . 1]" 1
422 2 28 GLN HE21 2 30 GLU HG2 4.000 . 5.000 4.164 2.453 4.951 . 0 0 "[ . 1]" 1
423 2 28 GLN HE21 2 28 GLN HG2 3.000 . 4.000 3.361 3.225 3.550 . 0 0 "[ . 1]" 1
424 2 28 GLN HE21 2 30 GLU HB3 4.000 . 5.000 3.349 2.500 4.291 . 0 0 "[ . 1]" 1
425 2 28 GLN HE21 2 30 GLU HB2 4.000 . 5.000 2.805 1.976 4.270 0.024 1 0 "[ . 1]" 1
426 2 21 ASN HD22 2 24 THR HB 4.000 . 5.000 3.763 3.505 3.940 . 0 0 "[ . 1]" 1
427 2 5 GLY HA3 2 21 ASN HD22 3.000 . 4.000 3.781 3.057 4.105 0.105 2 0 "[ . 1]" 1
428 2 5 GLY HA3 2 21 ASN HD21 3.000 . 4.000 3.731 3.263 4.101 0.101 6 0 "[ . 1]" 1
429 2 21 ASN HD21 2 22 HIS QB 5.000 2.500 6.000 4.136 3.772 4.250 . 0 0 "[ . 1]" 1
430 2 21 ASN HB2 2 21 ASN HD22 4.000 . 5.000 3.997 3.957 4.038 . 0 0 "[ . 1]" 1
431 2 21 ASN HB2 2 21 ASN HD21 4.000 . 5.000 3.489 3.382 3.628 . 0 0 "[ . 1]" 1
432 2 21 ASN HD22 2 24 THR MG 5.000 2.500 6.000 4.937 4.750 5.040 . 0 0 "[ . 1]" 1
433 2 21 ASN HB3 2 21 ASN HD22 3.000 . 4.000 3.863 3.754 3.909 . 0 0 "[ . 1]" 1
434 2 21 ASN HB3 2 21 ASN HD21 2.000 . 3.000 3.058 2.787 3.119 0.119 3 0 "[ . 1]" 1
435 2 20 PHE HA 2 27 SER HA 2.000 . 3.000 2.465 2.128 2.831 . 0 0 "[ . 1]" 1
436 2 27 SER HA 2 28 GLN HA 4.000 . 5.000 4.456 4.402 4.502 . 0 0 "[ . 1]" 1
437 2 26 ALA HA 2 27 SER HA 4.000 . 5.000 4.578 4.553 4.633 . 0 0 "[ . 1]" 1
438 2 20 PHE HB3 2 27 SER HA 5.000 2.500 6.000 4.906 4.491 5.163 . 0 0 "[ . 1]" 1
439 2 19 TYR HB3 2 27 SER HA 5.000 2.500 6.000 6.084 5.955 6.131 0.131 8 0 "[ . 1]" 1
440 2 20 PHE HB2 2 27 SER HA 4.500 . 5.500 3.524 3.013 3.803 . 0 0 "[ . 1]" 1
441 2 27 SER HA 2 28 GLN HG2 4.500 . 5.500 4.380 4.040 4.736 . 0 0 "[ . 1]" 1
442 2 26 ALA MB 2 27 SER HA 4.500 . 5.500 4.428 4.383 4.513 . 0 0 "[ . 1]" 1
443 2 20 PHE HA 2 27 SER QB 4.500 . 5.000 3.844 3.204 4.449 . 0 0 "[ . 1]" 1
444 2 20 PHE HA 2 28 GLN HG2 4.500 . 5.500 4.863 3.909 5.471 . 0 0 "[ . 1]" 1
445 2 20 PHE HA 2 21 ASN HB2 4.000 . 5.000 4.431 4.322 4.569 . 0 0 "[ . 1]" 1
446 2 20 PHE HA 2 26 ALA MB 5.000 2.500 6.000 4.677 4.561 4.802 . 0 0 "[ . 1]" 1
447 2 9 ARG QG 2 20 PHE HA 5.000 2.500 6.000 5.181 4.463 5.898 . 0 0 "[ . 1]" 1
448 2 20 PHE HA 2 21 ASN HB3 5.000 2.500 6.000 4.928 4.765 5.178 . 0 0 "[ . 1]" 1
449 2 8 LYS HA 2 19 TYR HA 2.000 . 3.000 2.044 1.967 2.149 . 0 0 "[ . 1]" 1
450 2 6 TRP HA 2 21 ASN HB3 5.000 2.500 6.000 5.271 5.058 5.414 . 0 0 "[ . 1]" 1
451 2 6 TRP HA 2 21 ASN HA 2.000 . 3.000 2.242 2.108 2.347 . 0 0 "[ . 1]" 1
452 2 17 VAL MG2 2 29 TRP HA 5.000 2.500 6.000 4.743 4.379 4.880 . 0 0 "[ . 1]" 1
453 2 10 MET HA 2 17 VAL MG2 4.500 . 5.500 3.512 2.949 3.877 . 0 0 "[ . 1]" 1
454 2 14 SER HA 2 14 SER HB3 3.000 . 4.000 2.746 2.485 3.083 . 0 0 "[ . 1]" 1
455 2 14 SER HA 2 14 SER HB2 3.000 . 4.000 2.589 2.429 3.087 . 0 0 "[ . 1]" 1
456 2 3 PRO HA 2 3 PRO HD2 4.000 . 5.000 3.868 3.774 4.003 . 0 0 "[ . 1]" 1
457 2 3 PRO HA 2 3 PRO HD3 3.000 . 4.000 3.596 2.890 3.951 . 0 0 "[ . 1]" 1
458 2 2 LEU HG 2 3 PRO HA 4.000 . 5.000 5.121 5.105 5.137 0.137 7 0 "[ . 1]" 1
459 2 3 PRO HA 2 3 PRO HG3 3.000 . 4.000 3.260 2.717 3.934 . 0 0 "[ . 1]" 1
460 2 2 LEU HB2 2 3 PRO HA 4.500 . 5.500 5.112 4.974 5.356 . 0 0 "[ . 1]" 1
461 2 2 LEU QD 2 3 PRO HA 5.000 2.500 6.000 4.118 3.889 4.645 . 0 0 "[ . 1]" 1
462 2 3 PRO HA 2 32 PRO QG 5.000 2.500 6.000 5.212 4.967 5.457 . 0 0 "[ . 1]" 1
463 2 16 ARG HA 2 16 ARG HD3 4.000 . 5.000 3.926 3.382 4.466 . 0 0 "[ . 1]" 1
464 2 16 ARG HA 2 16 ARG HD2 4.000 . 5.000 3.022 2.201 4.376 . 0 0 "[ . 1]" 1
465 2 16 ARG HA 2 17 VAL HB 4.000 . 5.000 4.037 3.803 4.196 . 0 0 "[ . 1]" 1
466 2 16 ARG HA 2 16 ARG HG2 3.000 . 4.000 3.680 3.569 3.840 . 0 0 "[ . 1]" 1
467 2 9 ARG HA 2 9 ARG HD3 3.000 . 4.000 3.044 2.235 4.114 0.114 9 0 "[ . 1]" 1
468 2 19 TYR HB3 2 30 GLU HA 4.500 . 5.500 5.477 4.949 5.635 0.135 8 0 "[ . 1]" 1
469 2 9 ARG HA 2 9 ARG HD2 4.000 . 5.000 4.142 3.319 4.932 . 0 0 "[ . 1]" 1
470 2 30 GLU HA 2 31 ARG HA 4.000 . 5.000 4.492 4.207 5.104 0.104 4 0 "[ . 1]" 1
471 2 30 GLU HA 2 31 ARG QB 4.000 . 5.000 3.681 3.387 3.954 . 0 0 "[ . 1]" 1
472 2 9 ARG HA 2 9 ARG HB2 3.000 . 4.000 3.092 3.069 3.113 . 0 0 "[ . 1]" 1
473 2 9 ARG HA 2 9 ARG HB3 3.000 . 4.000 2.555 2.438 2.638 . 0 0 "[ . 1]" 1
474 2 31 ARG HG2 2 33 SER HA 4.000 . 5.000 4.468 3.727 5.108 0.108 10 0 "[ . 1]" 1
475 2 24 THR HA 2 24 THR HB 2.000 . 3.000 3.070 2.961 3.087 0.087 7 0 "[ . 1]" 1
476 2 24 THR HB 2 26 ALA MB 5.000 2.500 6.000 3.512 3.212 4.441 . 0 0 "[ . 1]" 1
477 2 3 PRO HB3 2 4 PRO HD2 4.000 . 5.000 2.396 2.143 2.723 . 0 0 "[ . 1]" 1
478 2 3 PRO HB2 2 4 PRO HD2 4.000 . 5.000 2.996 2.654 3.425 . 0 0 "[ . 1]" 1
479 2 20 PHE HB2 2 27 SER QB 4.500 . 5.500 3.621 2.763 4.293 . 0 0 "[ . 1]" 1
480 2 3 PRO HB3 2 3 PRO HD2 4.000 . 5.000 3.829 3.697 3.931 . 0 0 "[ . 1]" 1
481 2 3 PRO HB2 2 3 PRO HD2 4.000 . 5.000 3.230 2.522 4.238 . 0 0 "[ . 1]" 1
482 2 2 LEU HG 2 3 PRO HD2 4.500 . 5.500 4.347 3.554 4.642 . 0 0 "[ . 1]" 1
483 2 3 PRO HD2 2 3 PRO HG3 2.000 . 3.000 2.965 2.657 3.104 0.104 3 0 "[ . 1]" 1
484 2 2 LEU HB2 2 3 PRO HD2 3.000 . 4.000 2.388 2.048 2.718 . 0 0 "[ . 1]" 1
485 2 3 PRO HD2 2 32 PRO QG 4.000 . 5.000 2.208 1.993 2.656 0.007 1 0 "[ . 1]" 1
486 2 3 PRO HD2 2 32 PRO HB2 4.500 . 5.500 3.684 2.272 4.378 . 0 0 "[ . 1]" 1
487 2 3 PRO HD2 2 32 PRO HB3 4.000 . 5.000 4.419 3.769 4.862 . 0 0 "[ . 1]" 1
488 2 4 PRO HB2 2 5 GLY HA2 4.500 . 5.500 5.068 4.874 5.258 . 0 0 "[ . 1]" 1
489 2 5 GLY HA2 2 23 ILE HG12 4.500 . 5.500 3.791 2.343 5.601 0.101 6 0 "[ . 1]" 1
490 2 5 GLY HA2 2 23 ILE HG13 4.500 . 5.500 4.830 3.077 5.602 0.102 1 0 "[ . 1]" 1
491 2 5 GLY HA2 2 23 ILE MD 5.000 2.500 6.000 3.509 2.665 4.197 . 0 0 "[ . 1]" 1
492 2 3 PRO HD3 2 3 PRO HG3 2.000 . 3.000 2.417 2.346 2.469 . 0 0 "[ . 1]" 1
493 2 3 PRO HD3 2 3 PRO HG2 3.000 . 4.000 2.775 2.627 3.085 . 0 0 "[ . 1]" 1
494 2 2 LEU QD 2 3 PRO HD3 5.000 2.500 6.000 3.613 3.184 4.252 . 0 0 "[ . 1]" 1
495 2 3 PRO HD3 2 32 PRO QG 4.000 . 5.000 2.876 2.270 4.139 . 0 0 "[ . 1]" 1
496 2 3 PRO HD3 2 32 PRO HB2 4.000 . 5.000 3.742 3.085 4.654 . 0 0 "[ . 1]" 1
497 2 3 PRO HD3 2 32 PRO HB3 4.000 . 5.000 4.917 4.220 5.126 0.126 8 0 "[ . 1]" 1
498 2 7 GLU HB2 2 20 PHE HB3 5.000 2.500 6.000 5.531 4.266 6.113 0.113 3 0 "[ . 1]" 1
499 2 9 ARG QG 2 20 PHE HB3 4.000 . 5.000 2.743 2.275 3.254 . 0 0 "[ . 1]" 1
500 2 2 LEU QD 2 3 PRO HB3 5.000 2.500 6.000 4.799 4.771 4.822 . 0 0 "[ . 1]" 1
501 2 2 LEU QD 2 3 PRO HB2 4.500 . 5.500 3.934 3.482 4.180 . 0 0 "[ . 1]" 1
502 2 3 PRO HB3 2 32 PRO QG 4.500 . 5.500 4.470 3.939 4.933 . 0 0 "[ . 1]" 1
503 2 3 PRO HB2 2 32 PRO QG 4.500 . 5.500 3.718 2.709 4.440 . 0 0 "[ . 1]" 1
504 2 3 PRO HB2 2 32 PRO HB2 4.500 . 5.500 4.781 4.116 5.446 . 0 0 "[ . 1]" 1
505 2 3 PRO HB3 2 32 PRO HB2 4.500 . 5.500 4.908 4.500 5.409 . 0 0 "[ . 1]" 1
506 2 3 PRO HB3 2 32 PRO HB3 4.500 . 5.500 5.542 5.185 5.622 0.122 2 0 "[ . 1]" 1
507 2 3 PRO HB2 2 32 PRO HB3 4.500 . 5.500 5.031 4.460 5.464 . 0 0 "[ . 1]" 1
508 2 31 ARG HA 2 32 PRO HD2 2.000 . 3.000 2.544 2.005 3.145 0.145 3 0 "[ . 1]" 1
509 2 31 ARG HA 2 32 PRO QG 4.500 . 5.500 3.799 3.490 4.074 . 0 0 "[ . 1]" 1
510 2 31 ARG QB 2 32 PRO HD2 4.500 . 5.500 3.680 2.523 4.147 . 0 0 "[ . 1]" 1
511 2 2 LEU QD 2 32 PRO HD2 5.000 2.500 6.000 3.702 2.342 4.665 0.158 6 0 "[ . 1]" 1
512 2 31 ARG HG3 2 32 PRO HD2 4.000 . 5.000 3.400 2.392 4.445 . 0 0 "[ . 1]" 1
513 2 32 PRO HD2 2 32 PRO QG 2.000 . 3.000 2.288 2.111 2.462 . 0 0 "[ . 1]" 1
514 2 32 PRO HB3 2 32 PRO HD2 4.000 . 5.000 3.966 3.814 4.144 . 0 0 "[ . 1]" 1
515 2 26 ALA MB 2 28 GLN HG2 5.000 2.500 6.000 4.633 3.502 4.944 . 0 0 "[ . 1]" 1
516 2 3 PRO HG3 2 32 PRO HB2 4.500 . 5.500 3.329 2.307 4.491 . 0 0 "[ . 1]" 1
517 2 3 PRO HG3 2 32 PRO HB3 4.500 . 5.500 4.357 3.238 5.392 . 0 0 "[ . 1]" 1
518 2 21 ASN HB3 2 26 ALA MB 5.000 2.500 6.000 2.822 2.287 3.830 0.213 1 0 "[ . 1]" 1
519 2 21 ASN HB3 2 24 THR MG 5.000 2.500 6.000 3.354 2.354 3.994 0.146 8 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 13
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 20.607
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.1288
_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 1 GLU 0.805 0.178 8 0 "[ . 1]"
1 2 GLN 0.805 0.178 8 0 "[ . 1]"
1 3 PRO 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 6 PRO 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 0.720 0.169 8 0 "[ . 1]"
1 8 THR 0.838 0.169 8 0 "[ . 1]"
1 9 ASP 0.536 0.145 8 0 "[ . 1]"
1 10 LEU 0.413 0.145 8 0 "[ . 1]"
2 18 TYR 0.000 0.000 . 0 "[ . 1]"
2 29 TRP 0.005 0.005 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLU HA 1 2 GLN H 2.000 . 3.000 2.788 2.149 3.178 0.178 8 0 "[ . 1]" 2
2 1 2 GLN H 1 2 GLN HA 3.000 . 4.000 3.040 2.963 3.095 . 0 0 "[ . 1]" 2
3 1 3 PRO HA 1 4 LEU H 3.000 . 4.000 2.539 2.073 3.558 . 0 0 "[ . 1]" 2
4 1 7 VAL H 1 7 VAL HA 3.000 . 4.000 2.967 2.385 3.092 . 0 0 "[ . 1]" 2
5 1 7 VAL HA 1 8 THR H 2.000 . 3.000 2.814 2.104 3.169 0.169 8 0 "[ . 1]" 2
6 1 8 THR HA 1 9 ASP H 2.000 . 3.000 2.496 2.169 3.123 0.123 8 0 "[ . 1]" 2
7 1 9 ASP HA 1 10 LEU H 2.000 . 3.000 2.520 2.134 3.145 0.145 8 0 "[ . 1]" 2
8 1 6 PRO QD 2 18 TYR HB3 4.000 . 5.000 3.238 2.262 4.443 . 0 0 "[ . 1]" 2
9 1 6 PRO QD 2 29 TRP HE1 4.000 . 5.500 3.249 2.491 4.782 . 0 0 "[ . 1]" 2
10 1 6 PRO QG 2 29 TRP HE1 4.000 . 5.500 3.553 2.544 4.860 . 0 0 "[ . 1]" 2
11 1 6 PRO QB 2 29 TRP HE1 4.000 . 5.500 4.654 4.145 5.347 . 0 0 "[ . 1]" 2
12 1 7 VAL MG1 2 29 TRP HE1 4.000 . 6.000 4.165 1.995 5.188 0.005 4 0 "[ . 1]" 2
13 1 7 VAL MG2 2 29 TRP HE1 4.000 . 6.000 3.854 2.429 5.398 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 30.609
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0358
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.1020
_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
2 3 PRO 2.186 0.132 1 0 "[ . 1]"
2 5 GLY 0.000 0.000 . 0 "[ . 1]"
2 6 TRP 2.186 0.132 1 0 "[ . 1]"
2 7 GLU 0.000 0.000 . 0 "[ . 1]"
2 9 ARG 0.874 0.108 10 0 "[ . 1]"
2 11 SER 0.000 0.000 . 0 "[ . 1]"
2 16 ARG 0.000 0.000 . 0 "[ . 1]"
2 18 TYR 0.874 0.108 10 0 "[ . 1]"
2 19 TYR 0.000 0.000 . 0 "[ . 1]"
2 20 PHE 0.000 0.000 . 0 "[ . 1]"
2 21 ASN 0.000 0.000 . 0 "[ . 1]"
2 22 HIS 0.000 0.000 . 0 "[ . 1]"
2 25 ASN 0.000 0.000 . 0 "[ . 1]"
2 26 ALA 0.000 0.000 . 0 "[ . 1]"
2 28 GLN 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 11 SER N 2 16 ARG O 3.300 2.500 3.500 3.006 2.868 3.222 . 0 0 "[ . 1]" 3
2 2 11 SER H 2 16 ARG O 2.300 . 2.500 2.020 1.855 2.222 . 0 0 "[ . 1]" 3
3 2 9 ARG O 2 18 TYR N 3.300 2.500 3.500 3.154 2.692 3.597 0.097 8 0 "[ . 1]" 3
4 2 9 ARG O 2 18 TYR H 2.300 . 2.500 2.158 1.660 2.608 0.108 10 0 "[ . 1]" 3
5 2 9 ARG N 2 18 TYR O 3.300 2.500 3.500 2.834 2.765 2.897 . 0 0 "[ . 1]" 3
6 2 9 ARG H 2 18 TYR O 2.300 . 2.500 1.831 1.738 1.909 . 0 0 "[ . 1]" 3
7 2 7 GLU O 2 20 PHE N 3.300 2.500 3.500 2.947 2.781 3.141 . 0 0 "[ . 1]" 3
8 2 7 GLU O 2 20 PHE H 2.300 . 2.500 1.976 1.747 2.316 . 0 0 "[ . 1]" 3
9 2 7 GLU N 2 20 PHE O 3.300 2.500 3.500 2.979 2.821 3.166 . 0 0 "[ . 1]" 3
10 2 7 GLU H 2 20 PHE O 2.300 . 2.500 2.070 1.975 2.258 . 0 0 "[ . 1]" 3
11 2 5 GLY O 2 22 HIS N 3.300 2.500 3.500 2.865 2.782 2.961 . 0 0 "[ . 1]" 3
12 2 5 GLY O 2 22 HIS H 2.300 . 2.500 1.922 1.809 2.220 . 0 0 "[ . 1]" 3
13 2 3 PRO O 2 6 TRP N 3.300 2.500 3.500 3.606 3.582 3.623 0.123 2 0 "[ . 1]" 3
14 2 3 PRO O 2 6 TRP H 2.300 . 2.500 2.613 2.595 2.632 0.132 1 0 "[ . 1]" 3
15 2 21 ASN O 2 25 ASN N 3.300 2.500 3.500 3.014 2.879 3.188 . 0 0 "[ . 1]" 3
16 2 21 ASN O 2 25 ASN H 2.300 . 2.500 2.271 2.118 2.493 . 0 0 "[ . 1]" 3
17 2 21 ASN N 2 26 ALA O 3.300 2.500 3.500 3.067 2.928 3.190 . 0 0 "[ . 1]" 3
18 2 21 ASN H 2 26 ALA O 2.300 . 2.500 2.047 1.905 2.166 . 0 0 "[ . 1]" 3
19 2 19 TYR O 2 28 GLN N 3.300 2.500 3.500 3.029 2.851 3.208 . 0 0 "[ . 1]" 3
20 2 19 TYR O 2 28 GLN H 2.300 . 2.500 2.029 1.844 2.188 . 0 0 "[ . 1]" 3
21 2 19 TYR N 2 28 GLN O 3.300 2.500 3.500 2.837 2.692 2.991 . 0 0 "[ . 1]" 3
22 2 19 TYR H 2 28 GLN O 2.300 . 2.500 1.828 1.677 1.972 . 0 0 "[ . 1]" 3
stop_
save_
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