NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513846 |
2lb3   |
17545 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lb3
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 194
_Distance_constraint_stats_list.Viol_count 419
_Distance_constraint_stats_list.Viol_total 116.871
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0139
_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 LEU 0.171 0.018 18 0 "[ . 1 . 2]"
1 3 PRO 0.320 0.040 6 0 "[ . 1 . 2]"
1 4 PRO 0.378 0.040 6 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 TRP 2.601 0.077 17 0 "[ . 1 . 2]"
1 7 GLU 0.400 0.036 1 0 "[ . 1 . 2]"
1 8 LYS 0.241 0.018 13 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 MET 0.021 0.008 17 0 "[ . 1 . 2]"
1 11 SER 0.003 0.003 15 0 "[ . 1 . 2]"
1 12 ARG 0.286 0.029 3 0 "[ . 1 . 2]"
1 13 SER 0.083 0.013 4 0 "[ . 1 . 2]"
1 14 SER 0.050 0.016 4 0 "[ . 1 . 2]"
1 16 ARG 1.211 0.085 9 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 0.724 0.033 2 0 "[ . 1 . 2]"
1 19 TYR 0.338 0.024 14 0 "[ . 1 . 2]"
1 20 PHE 0.506 0.036 1 0 "[ . 1 . 2]"
1 21 ASN 0.117 0.024 7 0 "[ . 1 . 2]"
1 22 HIS 0.019 0.005 18 0 "[ . 1 . 2]"
1 23 ILE 0.064 0.019 15 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ALA 0.005 0.005 7 0 "[ . 1 . 2]"
1 27 SER 0.094 0.010 9 0 "[ . 1 . 2]"
1 28 GLN 0.493 0.030 14 0 "[ . 1 . 2]"
1 29 TRP 1.785 0.085 9 0 "[ . 1 . 2]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ARG 1.382 0.077 17 0 "[ . 1 . 2]"
1 32 PRO 0.396 0.014 20 0 "[ . 1 . 2]"
2 1 ILE 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 LEU HA 1 3 PRO HD2 3.913 2.057 5.770 3.077 2.654 3.760 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 3 PRO HD3 3.963 2.068 5.858 2.390 2.054 4.322 0.014 13 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 6 TRP HD1 5.064 2.322 7.805 4.444 3.684 5.705 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HB2 1 19 TYR QD 4.686 2.235 7.137 6.830 6.189 7.143 0.005 20 0 "[ . 1 . 2]" 1
5 1 2 LEU HB2 1 19 TYR QE 4.904 2.286 7.522 5.260 4.451 6.686 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU MD1 1 3 PRO HD2 4.812 2.264 7.359 3.646 2.263 4.767 0.001 5 0 "[ . 1 . 2]" 1
7 1 2 LEU MD1 1 3 PRO HD3 4.256 2.136 6.376 3.735 2.309 5.281 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU MD1 1 6 TRP HB2 4.834 2.269 7.398 5.802 4.689 7.054 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU MD1 1 6 TRP HD1 4.613 2.218 7.007 3.901 2.671 6.426 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU MD1 1 6 TRP HZ2 4.750 2.250 7.250 5.600 3.641 7.259 0.009 3 0 "[ . 1 . 2]" 1
11 1 2 LEU MD1 1 32 PRO HG2 5.033 2.315 7.751 3.973 2.381 6.870 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU MD2 1 3 PRO HD2 4.721 2.243 7.199 3.949 2.567 5.912 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU MD2 1 3 PRO HD3 4.411 2.172 6.649 4.200 2.605 5.817 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU MD2 1 6 TRP HB2 4.610 2.218 7.002 5.486 4.393 6.909 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU MD2 1 6 TRP HD1 4.419 2.174 6.665 3.730 2.373 5.863 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU MD2 1 6 TRP HZ2 4.730 2.245 7.214 5.704 3.011 7.232 0.018 18 0 "[ . 1 . 2]" 1
17 1 2 LEU MD2 1 19 TYR QD 4.335 2.154 6.515 5.406 4.011 6.522 0.006 4 0 "[ . 1 . 2]" 1
18 1 2 LEU MD2 1 19 TYR QE 4.409 2.171 6.647 4.022 2.404 6.590 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU HG 1 6 TRP HB2 4.715 2.242 7.187 6.186 4.899 7.194 0.007 8 0 "[ . 1 . 2]" 1
20 1 2 LEU HG 1 6 TRP HD1 4.298 2.146 6.450 3.954 2.652 6.459 0.009 19 0 "[ . 1 . 2]" 1
21 1 2 LEU HG 1 6 TRP HZ2 4.732 2.246 7.218 6.273 2.614 7.228 0.010 12 0 "[ . 1 . 2]" 1
22 1 3 PRO HA 1 4 PRO HD2 3.904 2.055 5.754 2.360 2.047 4.089 0.008 5 0 "[ . 1 . 2]" 1
23 1 3 PRO HA 1 4 PRO HD3 4.704 2.239 7.169 2.458 2.200 4.529 0.040 6 0 "[ . 1 . 2]" 1
24 1 3 PRO HA 1 6 TRP HD1 4.134 2.108 6.160 4.929 2.138 5.468 . 0 0 "[ . 1 . 2]" 1
25 1 3 PRO HB2 1 6 TRP HD1 4.116 2.104 6.129 3.927 3.569 4.027 . 0 0 "[ . 1 . 2]" 1
26 1 3 PRO HB3 1 6 TRP HD1 3.758 2.021 5.495 5.132 2.309 5.513 0.018 18 0 "[ . 1 . 2]" 1
27 1 3 PRO HB3 1 6 TRP HE3 4.459 2.183 6.735 6.376 6.006 6.752 0.016 19 0 "[ . 1 . 2]" 1
28 1 3 PRO HD2 1 32 PRO HB3 4.418 2.173 6.663 5.053 4.416 6.674 0.010 8 0 "[ . 1 . 2]" 1
29 1 3 PRO HD2 1 32 PRO HG2 4.479 2.187 6.771 4.772 3.940 6.772 0.002 19 0 "[ . 1 . 2]" 1
30 1 3 PRO HD2 1 32 PRO HG3 4.888 2.282 7.495 4.136 3.532 6.409 . 0 0 "[ . 1 . 2]" 1
31 1 3 PRO HD3 1 32 PRO HB3 4.411 2.172 6.650 5.282 4.799 5.952 . 0 0 "[ . 1 . 2]" 1
32 1 3 PRO HD3 1 32 PRO HG2 4.471 2.186 6.757 5.140 4.513 5.730 . 0 0 "[ . 1 . 2]" 1
33 1 3 PRO HD3 1 32 PRO HG3 4.285 2.143 6.427 4.883 4.594 5.394 . 0 0 "[ . 1 . 2]" 1
34 1 3 PRO HG2 1 6 TRP HD1 4.014 2.080 5.947 4.468 3.951 4.783 . 0 0 "[ . 1 . 2]" 1
35 1 3 PRO HG3 1 6 TRP HD1 4.041 2.086 5.995 5.215 3.948 5.542 . 0 0 "[ . 1 . 2]" 1
36 1 4 PRO HD2 1 6 TRP HD1 5.133 2.338 7.928 6.574 5.364 7.135 . 0 0 "[ . 1 . 2]" 1
37 1 4 PRO HD3 1 6 TRP HD1 4.263 2.138 6.388 6.338 5.432 6.407 0.019 6 0 "[ . 1 . 2]" 1
38 1 5 GLY HA2 1 22 HIS HD1 4.124 2.106 6.142 4.380 3.223 5.276 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLY HA2 1 23 ILE MG 4.887 2.282 7.493 4.605 3.035 6.134 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLY HA3 1 23 ILE MG 4.440 2.179 6.702 4.091 2.295 5.381 . 0 0 "[ . 1 . 2]" 1
41 1 6 TRP HA 1 21 ASN HA 3.735 2.064 5.454 3.219 2.889 3.477 . 0 0 "[ . 1 . 2]" 1
42 1 6 TRP HD1 1 32 PRO HB2 4.394 2.168 6.621 5.888 5.546 6.247 . 0 0 "[ . 1 . 2]" 1
43 1 6 TRP HD1 1 32 PRO HB3 4.276 2.141 6.412 6.235 5.876 6.416 0.004 14 0 "[ . 1 . 2]" 1
44 1 6 TRP HD1 1 32 PRO HG2 4.694 2.237 7.151 5.048 4.602 5.373 . 0 0 "[ . 1 . 2]" 1
45 1 6 TRP HD1 1 32 PRO HG3 4.933 2.292 7.574 4.378 4.139 4.553 . 0 0 "[ . 1 . 2]" 1
46 1 6 TRP HE3 1 21 ASN HB3 4.523 2.198 6.849 3.651 3.082 4.865 . 0 0 "[ . 1 . 2]" 1
47 1 6 TRP HE3 1 26 ALA MB 4.747 2.249 7.245 6.866 6.379 7.250 0.005 7 0 "[ . 1 . 2]" 1
48 1 6 TRP HE3 1 28 GLN HB3 4.250 2.135 6.365 6.219 5.361 6.371 0.006 19 0 "[ . 1 . 2]" 1
49 1 6 TRP HE3 1 28 GLN HG2 4.870 2.278 7.463 4.727 4.554 4.781 . 0 0 "[ . 1 . 2]" 1
50 1 6 TRP HE3 1 28 GLN HG3 4.181 2.119 6.243 6.252 6.243 6.274 0.030 14 0 "[ . 1 . 2]" 1
51 1 6 TRP HE3 1 32 PRO HB3 4.762 2.253 7.272 7.273 7.151 7.286 0.014 20 0 "[ . 1 . 2]" 1
52 1 6 TRP HH2 1 21 ASN HB3 4.157 2.113 6.201 4.774 3.786 5.416 . 0 0 "[ . 1 . 2]" 1
53 1 6 TRP HH2 1 26 ALA MB 5.147 2.342 7.953 6.381 5.751 6.871 . 0 0 "[ . 1 . 2]" 1
54 1 6 TRP HH2 1 32 PRO HB2 4.655 2.228 7.082 5.862 5.733 6.111 . 0 0 "[ . 1 . 2]" 1
55 1 6 TRP HH2 1 32 PRO HB3 4.106 2.101 6.111 4.327 4.168 4.557 . 0 0 "[ . 1 . 2]" 1
56 1 6 TRP HH2 1 32 PRO HG3 4.267 2.138 6.395 4.400 4.270 4.619 . 0 0 "[ . 1 . 2]" 1
57 1 6 TRP HZ2 1 19 TYR HA 4.364 2.161 6.568 6.506 6.369 6.592 0.024 14 0 "[ . 1 . 2]" 1
58 1 6 TRP HZ2 1 21 ASN HB3 4.515 2.196 6.834 6.352 5.486 6.859 0.024 7 0 "[ . 1 . 2]" 1
59 1 6 TRP HZ2 1 28 GLN HB2 3.973 2.071 5.874 5.890 5.875 5.900 0.025 20 0 "[ . 1 . 2]" 1
60 1 6 TRP HZ2 1 28 GLN HG2 3.493 . 5.025 4.394 4.177 4.827 . 0 0 "[ . 1 . 2]" 1
61 1 6 TRP HZ2 1 31 ARG HA 3.544 . 5.117 5.182 5.168 5.194 0.077 17 0 "[ . 1 . 2]" 1
62 1 6 TRP HZ2 1 32 PRO HD2 4.682 2.234 7.131 4.270 4.115 4.404 . 0 0 "[ . 1 . 2]" 1
63 1 6 TRP HZ2 1 32 PRO HG2 4.493 2.191 6.796 3.828 3.801 4.054 . 0 0 "[ . 1 . 2]" 1
64 1 6 TRP HZ2 1 32 PRO HG3 4.296 2.145 6.447 2.154 2.134 2.386 0.012 3 0 "[ . 1 . 2]" 1
65 1 6 TRP HZ3 1 21 ASN HB3 4.525 2.198 6.851 3.135 2.196 4.270 0.002 19 0 "[ . 1 . 2]" 1
66 1 6 TRP HZ3 1 26 ALA MB 4.492 2.191 6.794 5.417 4.832 5.758 . 0 0 "[ . 1 . 2]" 1
67 1 6 TRP HZ3 1 32 PRO HG3 4.421 2.174 6.668 5.893 5.697 6.032 . 0 0 "[ . 1 . 2]" 1
68 1 7 GLU HB2 1 20 PHE QD 4.477 2.187 6.767 2.167 2.151 2.177 0.036 1 0 "[ . 1 . 2]" 1
69 1 7 GLU HB2 1 20 PHE QE 4.353 2.158 6.548 3.497 3.096 4.249 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLU HG2 1 20 PHE QD 4.210 2.125 6.294 2.502 2.163 2.988 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLU HG2 1 20 PHE QE 4.294 2.145 6.443 3.541 2.979 4.309 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLU HG3 1 18 TYR QD 4.382 2.165 6.600 5.040 4.586 5.414 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLU HG3 1 20 PHE QE 4.674 2.232 7.116 5.000 4.488 5.665 . 0 0 "[ . 1 . 2]" 1
74 1 8 LYS HA 1 19 TYR HA 4.225 2.129 5.848 3.135 2.796 3.280 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS HA 1 19 TYR QD 4.414 2.173 6.656 2.705 2.516 2.894 . 0 0 "[ . 1 . 2]" 1
76 1 8 LYS HA 1 19 TYR QE 4.224 2.129 6.320 2.801 2.630 3.392 . 0 0 "[ . 1 . 2]" 1
77 1 8 LYS HB2 1 19 TYR QD 4.381 2.165 6.597 3.903 3.514 4.032 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS HB2 1 19 TYR QE 4.479 2.188 6.771 2.188 2.170 2.266 0.018 13 0 "[ . 1 . 2]" 1
79 1 8 LYS HB3 1 19 TYR QD 5.119 2.335 7.902 5.072 4.904 5.170 . 0 0 "[ . 1 . 2]" 1
80 1 8 LYS HB3 1 19 TYR QE 4.407 2.171 6.642 3.657 3.489 3.844 . 0 0 "[ . 1 . 2]" 1
81 1 8 LYS HD2 1 19 TYR QD 4.355 2.159 6.552 4.569 3.717 6.363 . 0 0 "[ . 1 . 2]" 1
82 1 8 LYS HD2 1 19 TYR QE 4.239 2.132 6.346 4.019 3.185 5.213 . 0 0 "[ . 1 . 2]" 1
83 1 8 LYS HE2 1 10 MET HG2 4.535 2.200 6.869 5.554 3.628 6.875 0.006 10 0 "[ . 1 . 2]" 1
84 1 8 LYS HE2 1 10 MET HG3 4.308 2.148 6.468 5.244 2.716 6.476 0.008 17 0 "[ . 1 . 2]" 1
85 1 8 LYS HE2 1 17 VAL MG1 4.472 2.186 6.758 3.359 2.428 4.719 . 0 0 "[ . 1 . 2]" 1
86 1 8 LYS HE2 1 17 VAL MG2 3.994 2.075 5.912 3.983 2.843 5.688 . 0 0 "[ . 1 . 2]" 1
87 1 8 LYS HE2 1 19 TYR QD 3.849 2.042 5.656 5.461 4.635 5.669 0.013 3 0 "[ . 1 . 2]" 1
88 1 8 LYS HE2 1 19 TYR QE 4.068 2.093 6.044 4.785 3.377 5.352 . 0 0 "[ . 1 . 2]" 1
89 1 8 LYS HG2 1 19 TYR QD 3.929 2.061 5.798 5.330 3.593 5.782 . 0 0 "[ . 1 . 2]" 1
90 1 8 LYS HG2 1 19 TYR QE 3.969 2.070 5.868 4.275 2.641 4.802 . 0 0 "[ . 1 . 2]" 1
91 1 9 ARG HB2 1 18 TYR QD 4.248 2.134 6.362 5.120 3.235 5.411 . 0 0 "[ . 1 . 2]" 1
92 1 9 ARG HB3 1 10 MET H 4.793 2.260 7.326 4.044 2.741 4.288 . 0 0 "[ . 1 . 2]" 1
93 1 9 ARG HB3 1 18 TYR QD 4.890 2.282 7.498 3.833 3.205 4.070 . 0 0 "[ . 1 . 2]" 1
94 1 9 ARG HG2 1 18 TYR QD 4.242 2.133 6.352 5.022 4.776 5.231 . 0 0 "[ . 1 . 2]" 1
95 1 9 ARG HG3 1 18 TYR QD 5.053 2.320 7.786 3.678 3.387 5.343 . 0 0 "[ . 1 . 2]" 1
96 1 10 MET HA 1 17 VAL HA 3.684 2.004 5.365 2.449 2.194 2.783 . 0 0 "[ . 1 . 2]" 1
97 1 11 SER HA 1 18 TYR QD 4.022 2.082 5.962 3.131 2.665 3.364 . 0 0 "[ . 1 . 2]" 1
98 1 11 SER HA 1 18 TYR QE 4.028 2.083 5.973 4.450 2.524 4.711 . 0 0 "[ . 1 . 2]" 1
99 1 11 SER HA 1 29 TRP HH2 4.248 2.134 6.363 5.849 5.428 6.123 . 0 0 "[ . 1 . 2]" 1
100 1 11 SER HA 1 29 TRP HZ3 4.421 2.174 6.668 4.820 4.537 5.003 . 0 0 "[ . 1 . 2]" 1
101 1 11 SER HB2 1 18 TYR QD 4.109 2.102 6.116 4.586 3.076 4.893 . 0 0 "[ . 1 . 2]" 1
102 1 11 SER HB2 1 29 TRP HH2 4.036 2.085 5.987 4.575 4.002 5.064 . 0 0 "[ . 1 . 2]" 1
103 1 11 SER HB2 1 29 TRP HZ3 4.036 2.085 5.987 2.665 2.240 2.915 . 0 0 "[ . 1 . 2]" 1
104 1 11 SER HB3 1 18 TYR QD 4.170 2.116 6.224 4.122 2.961 4.638 . 0 0 "[ . 1 . 2]" 1
105 1 11 SER HB3 1 29 TRP HE3 4.457 2.182 6.732 4.321 3.591 4.756 . 0 0 "[ . 1 . 2]" 1
106 1 11 SER HB3 1 29 TRP HH2 3.954 2.066 5.841 3.665 3.141 4.067 . 0 0 "[ . 1 . 2]" 1
107 1 11 SER HB3 1 29 TRP HZ2 4.210 2.125 6.295 5.848 5.412 6.233 . 0 0 "[ . 1 . 2]" 1
108 1 11 SER HB3 1 29 TRP HZ3 4.267 2.138 6.395 2.516 2.136 2.834 0.003 15 0 "[ . 1 . 2]" 1
109 1 12 ARG HB2 1 18 TYR QE 5.071 2.324 7.819 7.643 6.170 7.829 0.010 16 0 "[ . 1 . 2]" 1
110 1 12 ARG HG2 1 18 TYR QE 4.608 2.217 6.998 6.927 6.169 7.027 0.029 3 0 "[ . 1 . 2]" 1
111 1 13 SER HB2 1 29 TRP HH2 4.396 2.168 6.624 4.208 3.986 4.527 . 0 0 "[ . 1 . 2]" 1
112 1 13 SER HB2 1 29 TRP HZ2 4.234 2.131 6.337 6.298 6.061 6.350 0.013 4 0 "[ . 1 . 2]" 1
113 1 14 SER HB2 1 29 TRP HH2 4.363 2.161 6.565 4.296 2.931 4.974 . 0 0 "[ . 1 . 2]" 1
114 1 14 SER HB2 1 29 TRP HZ2 4.212 2.126 6.298 6.010 5.107 6.314 0.016 4 0 "[ . 1 . 2]" 1
115 1 14 SER HB3 1 29 TRP HH2 4.317 2.150 6.483 5.072 3.830 6.168 . 0 0 "[ . 1 . 2]" 1
116 1 16 ARG HB2 1 29 TRP HE3 4.777 2.256 7.298 2.752 2.241 3.913 0.015 2 0 "[ . 1 . 2]" 1
117 1 16 ARG HB2 1 29 TRP HH2 4.577 2.210 6.944 5.667 4.541 6.944 0.001 15 0 "[ . 1 . 2]" 1
118 1 16 ARG HB2 1 29 TRP HZ3 4.273 2.140 6.406 3.429 2.191 4.925 . 0 0 "[ . 1 . 2]" 1
119 1 16 ARG HB3 1 29 TRP HE3 4.622 2.220 7.023 3.151 2.202 4.528 0.018 7 0 "[ . 1 . 2]" 1
120 1 16 ARG HB3 1 29 TRP HH2 4.295 2.145 6.445 6.266 5.584 6.530 0.085 9 0 "[ . 1 . 2]" 1
121 1 16 ARG HB3 1 29 TRP HZ3 4.765 2.253 7.276 4.195 3.428 4.727 . 0 0 "[ . 1 . 2]" 1
122 1 16 ARG HD2 1 29 TRP HE3 4.435 2.177 6.693 3.649 2.174 4.654 0.004 20 0 "[ . 1 . 2]" 1
123 1 16 ARG HD2 1 29 TRP HH2 4.191 2.121 6.261 5.315 4.384 6.334 0.073 7 0 "[ . 1 . 2]" 1
124 1 16 ARG HD3 1 29 TRP HE3 5.296 2.376 8.217 3.131 2.358 4.212 0.018 6 0 "[ . 1 . 2]" 1
125 1 16 ARG HD3 1 29 TRP HH2 4.337 2.155 6.519 4.964 3.312 6.520 0.001 14 0 "[ . 1 . 2]" 1
126 1 16 ARG HD3 1 29 TRP HZ2 4.867 2.277 7.456 5.895 4.594 7.141 . 0 0 "[ . 1 . 2]" 1
127 1 16 ARG HG2 1 29 TRP HH2 4.655 2.228 7.082 5.619 4.222 7.116 0.034 6 0 "[ . 1 . 2]" 1
128 1 16 ARG HG2 1 29 TRP HZ3 5.296 2.376 8.217 3.669 2.354 5.252 0.022 8 0 "[ . 1 . 2]" 1
129 1 16 ARG HG3 1 29 TRP HZ3 4.400 2.169 6.630 3.253 2.143 5.866 0.026 1 0 "[ . 1 . 2]" 1
130 1 17 VAL HA 1 18 TYR QD 4.252 2.135 6.368 4.735 4.534 4.885 . 0 0 "[ . 1 . 2]" 1
131 1 17 VAL HA 1 18 TYR QE 4.499 2.192 6.807 6.236 5.778 6.395 . 0 0 "[ . 1 . 2]" 1
132 1 18 TYR HB2 1 29 TRP HA 3.560 2.042 5.145 4.034 3.847 4.422 . 0 0 "[ . 1 . 2]" 1
133 1 18 TYR HB2 1 29 TRP HE3 4.190 2.121 6.260 5.149 4.869 5.376 . 0 0 "[ . 1 . 2]" 1
134 1 18 TYR HB2 1 29 TRP HH2 4.359 2.160 6.558 6.580 6.573 6.590 0.033 2 0 "[ . 1 . 2]" 1
135 1 18 TYR HB3 1 29 TRP HA 3.522 2.050 5.077 4.142 3.497 4.484 . 0 0 "[ . 1 . 2]" 1
136 1 18 TYR HB3 1 29 TRP HE3 4.390 2.167 6.613 4.523 3.749 4.764 . 0 0 "[ . 1 . 2]" 1
137 1 18 TYR QD 1 20 PHE HB2 4.073 2.094 6.053 2.922 2.569 3.470 . 0 0 "[ . 1 . 2]" 1
138 1 18 TYR QD 1 20 PHE HB3 4.481 2.188 6.774 3.606 3.182 5.103 . 0 0 "[ . 1 . 2]" 1
139 1 18 TYR QD 1 27 SER HB2 4.124 2.106 6.142 3.815 2.256 4.628 . 0 0 "[ . 1 . 2]" 1
140 1 18 TYR QD 1 27 SER HB3 4.371 2.162 6.579 3.236 2.278 4.752 . 0 0 "[ . 1 . 2]" 1
141 1 18 TYR QE 1 20 PHE HA 4.687 2.236 7.139 5.175 4.683 6.494 . 0 0 "[ . 1 . 2]" 1
142 1 18 TYR QE 1 20 PHE HB2 4.287 2.143 6.430 3.263 2.448 4.627 . 0 0 "[ . 1 . 2]" 1
143 1 18 TYR QE 1 20 PHE HB3 4.365 2.161 6.568 3.054 2.585 4.366 . 0 0 "[ . 1 . 2]" 1
144 1 18 TYR QE 1 20 PHE QD 4.453 2.182 6.725 4.206 3.954 5.444 . 0 0 "[ . 1 . 2]" 1
145 1 18 TYR QE 1 27 SER HB2 4.302 2.147 6.457 5.295 4.262 6.255 . 0 0 "[ . 1 . 2]" 1
146 1 18 TYR QE 1 27 SER HB3 4.254 2.136 6.373 4.823 3.880 6.248 . 0 0 "[ . 1 . 2]" 1
147 1 19 TYR QD 1 31 ARG HA 4.204 2.124 6.284 3.395 3.073 3.605 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR QD 1 31 ARG HB2 4.671 2.232 7.111 5.270 4.911 5.621 . 0 0 "[ . 1 . 2]" 1
149 1 19 TYR QD 1 31 ARG HG2 4.171 2.116 6.226 5.345 4.579 6.015 . 0 0 "[ . 1 . 2]" 1
150 1 19 TYR QD 1 31 ARG HG3 5.246 2.364 8.127 4.374 3.646 5.067 . 0 0 "[ . 1 . 2]" 1
151 1 19 TYR QD 1 32 PRO HD2 4.819 2.266 7.371 2.422 2.258 2.683 0.007 8 0 "[ . 1 . 2]" 1
152 1 19 TYR QD 1 32 PRO HD3 4.665 2.230 7.099 2.409 2.228 2.656 0.002 6 0 "[ . 1 . 2]" 1
153 1 19 TYR QD 1 32 PRO HG2 4.754 2.251 7.257 3.556 3.267 3.848 . 0 0 "[ . 1 . 2]" 1
154 1 19 TYR QD 1 32 PRO HG3 4.667 2.231 7.102 2.794 2.509 3.075 . 0 0 "[ . 1 . 2]" 1
155 1 19 TYR QE 1 31 ARG HA 4.210 2.125 6.294 5.051 4.607 5.399 . 0 0 "[ . 1 . 2]" 1
156 1 19 TYR QE 1 31 ARG HB2 4.550 2.204 6.897 6.490 5.946 6.901 0.005 7 0 "[ . 1 . 2]" 1
157 1 19 TYR QE 1 31 ARG HG2 4.762 2.253 7.272 5.769 4.943 6.611 . 0 0 "[ . 1 . 2]" 1
158 1 19 TYR QE 1 31 ARG HG3 4.426 2.175 6.677 4.824 4.072 5.559 . 0 0 "[ . 1 . 2]" 1
159 1 19 TYR QE 1 32 PRO HD2 4.400 2.169 6.630 3.380 2.970 3.776 . 0 0 "[ . 1 . 2]" 1
160 1 19 TYR QE 1 32 PRO HD3 5.114 2.334 7.894 4.176 3.844 4.511 . 0 0 "[ . 1 . 2]" 1
161 1 20 PHE HA 1 27 SER HA 3.541 . 5.110 2.019 1.961 2.250 0.010 10 0 "[ . 1 . 2]" 1
162 1 20 PHE HB2 1 27 SER HA 4.510 2.195 6.826 2.531 2.185 3.830 0.010 9 0 "[ . 1 . 2]" 1
163 1 20 PHE HB3 1 27 SER HA 4.047 2.088 6.006 4.015 3.718 4.881 . 0 0 "[ . 1 . 2]" 1
164 1 20 PHE QD 1 22 HIS HA 4.532 2.200 6.864 4.312 4.043 4.615 . 0 0 "[ . 1 . 2]" 1
165 1 20 PHE QD 1 22 HIS HB2 4.549 2.204 6.893 5.190 4.574 5.590 . 0 0 "[ . 1 . 2]" 1
166 1 20 PHE QD 1 22 HIS HB3 4.382 2.165 6.600 3.605 2.905 4.255 . 0 0 "[ . 1 . 2]" 1
167 1 20 PHE QD 1 22 HIS HD1 4.405 2.170 6.639 4.003 2.896 5.012 . 0 0 "[ . 1 . 2]" 1
168 1 20 PHE QD 1 25 ASN HA 4.315 2.150 6.481 4.257 3.773 5.166 . 0 0 "[ . 1 . 2]" 1
169 1 20 PHE QD 1 27 SER HA 4.826 2.268 7.385 2.845 2.410 3.107 . 0 0 "[ . 1 . 2]" 1
170 1 20 PHE QE 1 22 HIS HA 4.682 2.234 7.131 3.427 2.817 4.216 . 0 0 "[ . 1 . 2]" 1
171 1 20 PHE QE 1 22 HIS HB2 4.492 2.190 6.794 3.767 3.295 4.157 . 0 0 "[ . 1 . 2]" 1
172 1 20 PHE QE 1 22 HIS HB3 4.391 2.167 6.614 2.508 2.162 3.237 0.005 18 0 "[ . 1 . 2]" 1
173 1 20 PHE QE 1 22 HIS HD1 3.671 2.001 5.342 3.980 3.077 4.695 . 0 0 "[ . 1 . 2]" 1
174 1 20 PHE QE 1 25 ASN HA 4.599 2.215 6.983 3.143 2.441 4.447 . 0 0 "[ . 1 . 2]" 1
175 1 20 PHE QE 1 27 SER HA 4.969 2.301 7.637 5.090 4.421 5.404 . 0 0 "[ . 1 . 2]" 1
176 1 20 PHE QE 1 27 SER HB2 4.455 2.182 6.727 5.368 3.053 6.311 . 0 0 "[ . 1 . 2]" 1
177 1 20 PHE QE 1 27 SER HB3 4.351 2.158 6.544 5.469 4.358 6.316 . 0 0 "[ . 1 . 2]" 1
178 1 20 PHE QE 2 1 ILE MG 5.073 2.324 7.821 5.883 3.555 7.115 . 0 0 "[ . 1 . 2]" 1
179 1 20 PHE HZ 1 22 HIS HA 4.367 2.162 6.573 3.533 2.813 4.803 . 0 0 "[ . 1 . 2]" 1
180 1 20 PHE HZ 1 22 HIS HB3 4.741 2.248 7.234 3.772 2.876 4.875 . 0 0 "[ . 1 . 2]" 1
181 1 20 PHE HZ 1 25 ASN HA 4.004 2.078 5.931 3.793 3.064 4.680 . 0 0 "[ . 1 . 2]" 1
182 1 21 ASN H 1 26 ALA H 2.775 . 3.756 3.164 2.839 3.712 . 0 0 "[ . 1 . 2]" 1
183 1 21 ASN HB3 1 23 ILE HG12 4.363 2.161 6.565 5.078 3.559 6.584 0.019 15 0 "[ . 1 . 2]" 1
184 1 21 ASN HB3 1 23 ILE HG13 4.175 2.117 6.233 5.293 4.311 6.248 0.015 4 0 "[ . 1 . 2]" 1
185 1 22 HIS HD2 1 23 ILE HA 4.690 2.236 7.144 3.498 3.029 4.423 . 0 0 "[ . 1 . 2]" 1
186 1 22 HIS HD2 1 23 ILE MD 4.722 2.244 7.201 4.200 2.240 6.310 0.004 3 0 "[ . 1 . 2]" 1
187 1 22 HIS HD2 1 23 ILE HG12 4.713 2.241 7.184 4.510 2.588 6.171 . 0 0 "[ . 1 . 2]" 1
188 1 22 HIS HD2 1 23 ILE HG13 4.916 2.288 7.544 5.066 3.155 6.873 . 0 0 "[ . 1 . 2]" 1
189 1 22 HIS HD2 1 23 ILE MG 4.483 2.188 6.777 4.093 2.272 5.890 . 0 0 "[ . 1 . 2]" 1
190 1 28 GLN HE21 1 32 PRO HG3 5.387 2.397 8.378 5.441 3.965 6.530 . 0 0 "[ . 1 . 2]" 1
191 1 28 GLN HE22 1 32 PRO HG3 4.484 2.189 6.780 4.409 3.327 5.491 . 0 0 "[ . 1 . 2]" 1
192 1 29 TRP HB3 1 30 GLU H 3.979 2.072 5.885 4.129 4.097 4.156 . 0 0 "[ . 1 . 2]" 1
193 1 31 ARG HA 1 32 PRO HD2 1.750 . 2.250 2.035 1.807 2.151 . 0 0 "[ . 1 . 2]" 1
194 1 31 ARG HA 1 32 PRO HD3 4.659 2.229 7.088 2.236 2.217 2.410 0.012 17 0 "[ . 1 . 2]" 1
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