NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552664 |
2ltx   |
18500 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ltx
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 243
_Distance_constraint_stats_list.Viol_count 406
_Distance_constraint_stats_list.Viol_total 165.625
_Distance_constraint_stats_list.Viol_max 0.107
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0163
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 3 LEU 0.042 0.008 5 0 "[ . 1 . 2 .]"
1 4 PRO 0.124 0.018 22 0 "[ . 1 . 2 .]"
1 5 PRO 0.097 0.018 22 0 "[ . 1 . 2 .]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 TRP 3.778 0.107 4 0 "[ . 1 . 2 .]"
1 8 GLU 0.627 0.042 21 0 "[ . 1 . 2 .]"
1 9 VAL 0.005 0.003 14 0 "[ . 1 . 2 .]"
1 10 ARG 0.406 0.019 25 0 "[ . 1 . 2 .]"
1 11 SER 0.073 0.011 22 0 "[ . 1 . 2 .]"
1 12 THR 0.288 0.014 21 0 "[ . 1 . 2 .]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 16 ARG 0.138 0.014 21 0 "[ . 1 . 2 .]"
1 17 ILE 0.218 0.011 22 0 "[ . 1 . 2 .]"
1 18 TYR 0.997 0.043 24 0 "[ . 1 . 2 .]"
1 19 PHE 3.927 0.107 4 0 "[ . 1 . 2 .]"
1 20 VAL 1.470 0.042 21 0 "[ . 1 . 2 .]"
1 21 ASP 0.227 0.018 18 0 "[ . 1 . 2 .]"
1 22 HIS 0.068 0.008 15 0 "[ . 1 . 2 .]"
1 23 ASN 0.005 0.005 10 0 "[ . 1 . 2 .]"
1 24 ASN 0.186 0.012 14 0 "[ . 1 . 2 .]"
1 25 ARG 0.156 0.012 14 0 "[ . 1 . 2 .]"
1 26 THR 0.026 0.010 6 0 "[ . 1 . 2 .]"
1 27 THR 0.004 0.004 21 0 "[ . 1 . 2 .]"
1 28 GLN 0.044 0.010 14 0 "[ . 1 . 2 .]"
1 29 PHE 0.078 0.014 10 0 "[ . 1 . 2 .]"
1 30 THR 0.010 0.008 23 0 "[ . 1 . 2 .]"
1 31 ASP 0.152 0.012 20 0 "[ . 1 . 2 .]"
1 32 PRO 0.067 0.011 25 0 "[ . 1 . 2 .]"
1 33 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 34 LEU 0.019 0.019 4 0 "[ . 1 . 2 .]"
1 35 HIS 0.019 0.019 4 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 PRO HA 1 3 LEU H 2.785 . 3.773 2.725 2.129 3.481 . 0 0 "[ . 1 . 2 .]" 1
2 1 3 LEU HA 1 4 PRO HD2 3.191 . 4.492 2.260 1.886 2.580 0.004 16 0 "[ . 1 . 2 .]" 1
3 1 3 LEU HA 1 4 PRO HD3 2.970 . 4.100 2.153 1.835 2.590 0.004 21 0 "[ . 1 . 2 .]" 1
4 1 3 LEU HB2 1 19 PHE QE 4.607 2.217 6.997 6.370 5.662 6.997 0.000 12 0 "[ . 1 . 2 .]" 1
5 1 3 LEU HB3 1 19 PHE QE 4.488 2.190 6.787 6.540 5.929 6.795 0.008 5 0 "[ . 1 . 2 .]" 1
6 1 3 LEU MD1 1 19 PHE QE 4.253 2.135 6.371 3.321 2.500 4.183 . 0 0 "[ . 1 . 2 .]" 1
7 1 3 LEU MD1 1 19 PHE HZ 3.618 . 5.247 3.064 2.262 3.781 . 0 0 "[ . 1 . 2 .]" 1
8 1 4 PRO HA 1 5 PRO HD2 3.388 . 4.840 2.258 2.046 2.669 . 0 0 "[ . 1 . 2 .]" 1
9 1 4 PRO HA 1 5 PRO HD3 3.681 2.003 5.359 2.243 1.985 2.395 0.018 22 0 "[ . 1 . 2 .]" 1
10 1 4 PRO HB2 1 7 TRP HD1 3.824 2.036 5.612 2.485 2.030 3.171 0.007 1 0 "[ . 1 . 2 .]" 1
11 1 4 PRO HB2 1 7 TRP HE1 4.277 2.141 6.414 4.367 3.840 4.890 . 0 0 "[ . 1 . 2 .]" 1
12 1 4 PRO HB3 1 7 TRP HD1 3.367 . 4.804 3.973 3.427 4.636 . 0 0 "[ . 1 . 2 .]" 1
13 1 4 PRO HB3 1 7 TRP HE1 3.927 2.060 5.793 5.341 4.730 5.795 0.002 2 0 "[ . 1 . 2 .]" 1
14 1 4 PRO HG2 1 7 TRP HD1 3.928 2.060 5.795 3.192 2.492 3.911 . 0 0 "[ . 1 . 2 .]" 1
15 1 4 PRO HG2 1 7 TRP HE1 4.255 2.136 6.374 3.965 3.538 4.502 . 0 0 "[ . 1 . 2 .]" 1
16 1 4 PRO HG3 1 7 TRP HD1 3.754 2.020 5.488 4.465 3.573 5.227 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 PRO HG3 1 7 TRP HE1 4.105 2.101 6.109 5.149 4.051 6.103 . 0 0 "[ . 1 . 2 .]" 1
18 1 5 PRO HA 1 6 GLY H 3.546 . 5.119 3.383 3.298 3.467 . 0 0 "[ . 1 . 2 .]" 1
19 1 6 GLY H 1 7 TRP H 4.089 2.097 6.080 2.337 2.166 2.457 . 0 0 "[ . 1 . 2 .]" 1
20 1 6 GLY HA3 1 7 TRP H 4.081 2.095 6.065 3.095 3.023 3.135 . 0 0 "[ . 1 . 2 .]" 1
21 1 7 TRP H 1 8 GLU H 4.408 2.171 6.645 4.286 4.159 4.415 . 0 0 "[ . 1 . 2 .]" 1
22 1 7 TRP HA 1 8 GLU H 3.814 2.034 5.594 2.175 2.152 2.216 . 0 0 "[ . 1 . 2 .]" 1
23 1 7 TRP HA 1 19 PHE QE 4.360 2.160 6.560 4.066 3.479 4.275 . 0 0 "[ . 1 . 2 .]" 1
24 1 7 TRP HA 1 21 ASP HA 4.323 2.151 6.460 3.224 2.700 3.972 . 0 0 "[ . 1 . 2 .]" 1
25 1 7 TRP HA 1 22 HIS H 4.190 2.121 6.259 4.412 3.690 5.439 . 0 0 "[ . 1 . 2 .]" 1
26 1 7 TRP HA 1 22 HIS HD2 4.507 2.194 6.820 5.353 4.546 6.126 . 0 0 "[ . 1 . 2 .]" 1
27 1 7 TRP HB2 1 8 GLU H 4.090 2.098 6.083 4.567 4.541 4.591 . 0 0 "[ . 1 . 2 .]" 1
28 1 7 TRP HB3 1 8 GLU H 4.037 2.086 5.989 3.806 3.689 3.913 . 0 0 "[ . 1 . 2 .]" 1
29 1 7 TRP HE3 1 19 PHE HZ 1.750 . 2.250 2.349 2.343 2.357 0.107 4 0 "[ . 1 . 2 .]" 1
30 1 7 TRP HH2 1 19 PHE HB2 3.892 2.052 5.733 5.162 4.961 5.389 . 0 0 "[ . 1 . 2 .]" 1
31 1 7 TRP HH2 1 19 PHE HB3 3.782 2.027 5.538 5.201 5.015 5.421 . 0 0 "[ . 1 . 2 .]" 1
32 1 7 TRP HH2 1 28 GLN HB2 3.855 2.044 5.667 4.628 4.131 5.174 . 0 0 "[ . 1 . 2 .]" 1
33 1 7 TRP HH2 1 28 GLN HB3 4.142 2.110 6.174 5.051 4.290 5.755 . 0 0 "[ . 1 . 2 .]" 1
34 1 7 TRP HH2 1 28 GLN HG2 4.017 2.081 5.953 5.607 4.817 5.963 0.010 14 0 "[ . 1 . 2 .]" 1
35 1 7 TRP HH2 1 28 GLN HG3 4.209 2.125 6.292 4.182 3.112 5.412 . 0 0 "[ . 1 . 2 .]" 1
36 1 7 TRP HH2 1 31 ASP HA 4.145 2.110 6.180 4.701 4.207 5.026 . 0 0 "[ . 1 . 2 .]" 1
37 1 7 TRP HH2 1 32 PRO HG3 4.408 2.171 6.645 2.953 2.169 4.103 0.002 1 0 "[ . 1 . 2 .]" 1
38 1 7 TRP HZ3 1 17 ILE MG 4.028 2.083 5.972 5.957 5.758 5.982 0.011 12 0 "[ . 1 . 2 .]" 1
39 1 7 TRP HZ3 1 19 PHE H 3.919 2.058 5.780 5.792 5.787 5.797 0.017 4 0 "[ . 1 . 2 .]" 1
40 1 7 TRP HZ3 1 19 PHE HB2 3.586 . 5.191 3.906 3.779 4.016 . 0 0 "[ . 1 . 2 .]" 1
41 1 7 TRP HZ3 1 19 PHE HB3 3.457 . 4.962 4.077 3.948 4.207 . 0 0 "[ . 1 . 2 .]" 1
42 1 7 TRP HZ3 1 20 VAL H 4.240 2.132 6.348 6.372 6.360 6.380 0.032 24 0 "[ . 1 . 2 .]" 1
43 1 7 TRP HZ3 1 21 ASP HB3 4.427 2.175 6.679 6.658 6.338 6.697 0.018 18 0 "[ . 1 . 2 .]" 1
44 1 7 TRP HZ3 1 28 GLN HB2 3.728 2.014 5.441 4.343 3.599 4.725 . 0 0 "[ . 1 . 2 .]" 1
45 1 7 TRP HZ3 1 28 GLN HG3 3.890 2.052 5.729 5.102 3.956 5.733 0.004 22 0 "[ . 1 . 2 .]" 1
46 1 7 TRP HZ3 1 30 THR MG 4.645 2.226 7.064 5.831 4.808 7.072 0.008 23 0 "[ . 1 . 2 .]" 1
47 1 7 TRP HZ3 1 31 ASP HA 3.691 2.006 5.376 3.361 2.953 3.607 . 0 0 "[ . 1 . 2 .]" 1
48 1 7 TRP HZ3 1 32 PRO HA 4.290 2.144 6.436 6.043 5.488 6.387 . 0 0 "[ . 1 . 2 .]" 1
49 1 7 TRP HZ3 1 32 PRO HG2 4.388 2.166 6.610 4.136 3.541 4.747 . 0 0 "[ . 1 . 2 .]" 1
50 1 7 TRP HZ3 1 32 PRO HG3 4.270 2.139 6.401 3.364 2.905 3.792 . 0 0 "[ . 1 . 2 .]" 1
51 1 8 GLU H 1 20 VAL HB 4.061 2.091 6.031 5.680 5.458 5.882 . 0 0 "[ . 1 . 2 .]" 1
52 1 8 GLU H 1 20 VAL MG1 4.564 2.207 6.920 5.796 5.596 5.974 . 0 0 "[ . 1 . 2 .]" 1
53 1 8 GLU HA 1 9 VAL H 4.133 2.108 6.157 2.131 2.104 2.198 0.003 14 0 "[ . 1 . 2 .]" 1
54 1 8 GLU HB2 1 20 VAL MG1 4.572 2.209 6.935 5.983 4.873 6.286 . 0 0 "[ . 1 . 2 .]" 1
55 1 8 GLU HB2 1 22 HIS HD2 4.210 2.125 6.295 3.530 2.685 4.482 . 0 0 "[ . 1 . 2 .]" 1
56 1 8 GLU HB3 1 20 VAL MG1 4.506 2.194 6.818 4.730 4.459 4.906 . 0 0 "[ . 1 . 2 .]" 1
57 1 8 GLU HB3 1 20 VAL MG2 4.688 2.236 7.139 2.213 2.194 2.229 0.042 21 0 "[ . 1 . 2 .]" 1
58 1 8 GLU HB3 1 22 HIS HD2 4.162 2.114 6.210 4.479 3.570 6.208 . 0 0 "[ . 1 . 2 .]" 1
59 1 8 GLU HG2 1 20 VAL MG1 5.124 2.336 7.911 5.075 4.457 5.853 . 0 0 "[ . 1 . 2 .]" 1
60 1 8 GLU HG2 1 22 HIS HD2 4.537 2.201 6.873 5.219 4.865 5.497 . 0 0 "[ . 1 . 2 .]" 1
61 1 8 GLU HG3 1 9 VAL H 3.382 . 4.830 3.578 3.138 3.827 . 0 0 "[ . 1 . 2 .]" 1
62 1 8 GLU HG3 1 22 HIS HD2 4.232 2.130 6.333 6.156 5.372 6.341 0.008 15 0 "[ . 1 . 2 .]" 1
63 1 9 VAL HA 1 10 ARG H 3.577 . 5.175 2.120 2.093 2.147 . 0 0 "[ . 1 . 2 .]" 1
64 1 9 VAL HA 1 20 VAL H 4.323 2.152 6.495 4.032 3.695 4.260 . 0 0 "[ . 1 . 2 .]" 1
65 1 9 VAL HB 1 10 ARG H 4.037 2.085 5.988 4.222 4.113 4.348 . 0 0 "[ . 1 . 2 .]" 1
66 1 9 VAL HB 1 19 PHE HZ 3.740 2.017 5.463 3.062 2.145 3.564 . 0 0 "[ . 1 . 2 .]" 1
67 1 9 VAL MG1 1 10 ARG H 4.226 2.129 6.323 4.097 3.829 4.240 . 0 0 "[ . 1 . 2 .]" 1
68 1 9 VAL MG1 1 19 PHE HA 4.975 2.302 7.648 5.882 5.469 6.107 . 0 0 "[ . 1 . 2 .]" 1
69 1 9 VAL MG1 1 19 PHE QD 4.526 2.198 6.854 5.054 4.676 5.285 . 0 0 "[ . 1 . 2 .]" 1
70 1 9 VAL MG1 1 19 PHE HZ 3.723 2.013 5.433 4.404 3.302 4.920 . 0 0 "[ . 1 . 2 .]" 1
71 1 9 VAL MG2 1 10 ARG H 3.915 2.057 5.773 2.805 2.520 3.123 . 0 0 "[ . 1 . 2 .]" 1
72 1 9 VAL MG2 1 19 PHE HA 4.469 2.185 6.753 4.451 4.079 4.816 . 0 0 "[ . 1 . 2 .]" 1
73 1 10 ARG H 1 18 TYR H 3.957 2.067 5.847 3.375 3.138 3.614 . 0 0 "[ . 1 . 2 .]" 1
74 1 10 ARG H 1 19 PHE HA 4.178 2.118 6.239 3.466 3.268 3.638 . 0 0 "[ . 1 . 2 .]" 1
75 1 10 ARG HA 1 11 SER H 3.510 . 5.057 2.298 2.213 2.362 . 0 0 "[ . 1 . 2 .]" 1
76 1 10 ARG HA 1 18 TYR QE 4.493 2.191 6.795 4.708 4.576 4.835 . 0 0 "[ . 1 . 2 .]" 1
77 1 10 ARG HB2 1 11 SER H 4.044 2.087 6.001 4.021 3.915 4.216 . 0 0 "[ . 1 . 2 .]" 1
78 1 10 ARG HB2 1 18 TYR QD 4.043 2.087 5.999 3.800 3.597 4.073 . 0 0 "[ . 1 . 2 .]" 1
79 1 10 ARG HB2 1 20 VAL MG1 4.287 2.143 6.431 4.007 3.858 4.191 . 0 0 "[ . 1 . 2 .]" 1
80 1 10 ARG HB3 1 11 SER H 4.422 2.174 6.669 2.844 2.758 3.054 . 0 0 "[ . 1 . 2 .]" 1
81 1 10 ARG HB3 1 11 SER HB3 4.290 2.144 6.435 5.884 5.465 6.347 . 0 0 "[ . 1 . 2 .]" 1
82 1 10 ARG HB3 1 20 VAL MG1 3.586 . 5.191 5.204 5.193 5.211 0.019 25 0 "[ . 1 . 2 .]" 1
83 1 10 ARG HG2 1 11 SER H 4.219 2.128 6.311 4.843 4.508 5.067 . 0 0 "[ . 1 . 2 .]" 1
84 1 10 ARG HG2 1 18 TYR QE 4.363 2.161 6.566 4.790 4.488 5.071 . 0 0 "[ . 1 . 2 .]" 1
85 1 10 ARG HG2 1 20 VAL MG1 4.179 2.118 6.240 4.939 4.468 5.561 . 0 0 "[ . 1 . 2 .]" 1
86 1 10 ARG HG3 1 11 SER H 3.953 2.066 5.840 4.886 4.648 5.055 . 0 0 "[ . 1 . 2 .]" 1
87 1 10 ARG HG3 1 12 THR MG 4.383 2.165 6.600 6.549 6.191 6.611 0.011 9 0 "[ . 1 . 2 .]" 1
88 1 10 ARG HG3 1 18 TYR QE 4.359 2.160 6.558 3.976 3.526 4.387 . 0 0 "[ . 1 . 2 .]" 1
89 1 11 SER HA 1 12 THR H 3.877 2.049 5.706 2.198 2.141 2.265 . 0 0 "[ . 1 . 2 .]" 1
90 1 11 SER HA 1 12 THR MG 4.343 2.156 6.530 4.117 3.835 4.831 . 0 0 "[ . 1 . 2 .]" 1
91 1 11 SER HA 1 17 ILE HA 4.184 2.119 6.248 2.388 2.253 2.626 . 0 0 "[ . 1 . 2 .]" 1
92 1 11 SER HA 1 17 ILE MD 4.609 2.217 6.664 3.137 2.304 5.277 . 0 0 "[ . 1 . 2 .]" 1
93 1 11 SER HA 1 17 ILE MG 4.751 2.250 7.016 5.165 5.062 5.374 . 0 0 "[ . 1 . 2 .]" 1
94 1 11 SER HA 1 18 TYR H 4.069 2.093 6.045 3.236 2.993 3.383 . 0 0 "[ . 1 . 2 .]" 1
95 1 11 SER HA 1 18 TYR QD 4.195 2.122 6.269 2.757 2.445 3.061 . 0 0 "[ . 1 . 2 .]" 1
96 1 11 SER HA 1 18 TYR QE 4.324 2.152 6.496 3.525 2.816 4.136 . 0 0 "[ . 1 . 2 .]" 1
97 1 11 SER HB2 1 12 THR H 4.235 2.131 6.339 3.635 2.849 4.260 . 0 0 "[ . 1 . 2 .]" 1
98 1 11 SER HB2 1 17 ILE MD 4.648 2.226 7.069 3.884 2.226 6.073 0.001 9 0 "[ . 1 . 2 .]" 1
99 1 11 SER HB2 1 17 ILE MG 4.493 2.191 6.795 6.269 5.277 6.806 0.011 22 0 "[ . 1 . 2 .]" 1
100 1 11 SER HB3 1 12 THR H 4.043 2.087 6.000 3.666 2.829 4.129 . 0 0 "[ . 1 . 2 .]" 1
101 1 11 SER HB3 1 17 ILE MD 4.670 2.232 7.108 3.457 2.224 6.004 0.008 7 0 "[ . 1 . 2 .]" 1
102 1 12 THR H 1 16 ARG H 4.092 2.098 6.086 3.223 2.997 3.588 . 0 0 "[ . 1 . 2 .]" 1
103 1 12 THR H 1 17 ILE HA 4.408 2.171 6.645 3.499 3.307 3.822 . 0 0 "[ . 1 . 2 .]" 1
104 1 12 THR H 1 18 TYR QD 4.508 2.194 6.822 2.658 2.360 3.268 . 0 0 "[ . 1 . 2 .]" 1
105 1 12 THR H 1 18 TYR QE 4.581 2.211 6.952 3.450 2.696 4.146 . 0 0 "[ . 1 . 2 .]" 1
106 1 12 THR HA 1 13 VAL H 4.271 2.139 6.402 2.273 2.214 2.313 . 0 0 "[ . 1 . 2 .]" 1
107 1 12 THR MG 1 13 VAL H 4.548 2.203 6.893 3.430 2.708 3.700 . 0 0 "[ . 1 . 2 .]" 1
108 1 12 THR MG 1 16 ARG HG2 4.312 2.149 6.475 6.317 5.607 6.479 0.005 1 0 "[ . 1 . 2 .]" 1
109 1 12 THR MG 1 16 ARG HG3 3.849 2.042 5.655 5.572 4.910 5.670 0.014 21 0 "[ . 1 . 2 .]" 1
110 1 12 THR MG 1 18 TYR QD 4.173 2.117 6.229 2.444 2.112 3.014 0.005 7 0 "[ . 1 . 2 .]" 1
111 1 12 THR MG 1 18 TYR QE 4.372 2.163 6.581 2.202 2.150 2.510 0.013 6 0 "[ . 1 . 2 .]" 1
112 1 12 THR MG 1 29 PHE QE 4.031 2.084 5.979 3.815 3.181 4.927 . 0 0 "[ . 1 . 2 .]" 1
113 1 13 VAL HA 1 14 SER H 4.117 2.104 6.131 3.407 3.380 3.452 . 0 0 "[ . 1 . 2 .]" 1
114 1 13 VAL HB 1 14 SER H 3.634 . 5.276 3.755 3.076 4.167 . 0 0 "[ . 1 . 2 .]" 1
115 1 14 SER HA 1 15 GLY H 4.171 2.116 6.225 3.377 3.361 3.396 . 0 0 "[ . 1 . 2 .]" 1
116 1 15 GLY H 1 16 ARG H 3.848 2.042 5.653 2.253 2.194 2.369 . 0 0 "[ . 1 . 2 .]" 1
117 1 15 GLY HA2 1 16 ARG H 3.963 2.068 5.858 2.832 2.609 2.949 . 0 0 "[ . 1 . 2 .]" 1
118 1 15 GLY HA3 1 16 ARG H 4.155 2.113 6.197 3.493 3.455 3.531 . 0 0 "[ . 1 . 2 .]" 1
119 1 16 ARG HA 1 17 ILE H 3.283 . 4.654 2.169 2.125 2.245 . 0 0 "[ . 1 . 2 .]" 1
120 1 16 ARG HB2 1 17 ILE H 3.620 . 5.251 4.199 3.912 4.363 . 0 0 "[ . 1 . 2 .]" 1
121 1 16 ARG HB2 1 29 PHE QE 4.039 2.086 5.992 3.117 2.629 3.541 . 0 0 "[ . 1 . 2 .]" 1
122 1 16 ARG HB3 1 29 PHE QE 3.727 2.014 5.440 2.515 2.185 3.051 . 0 0 "[ . 1 . 2 .]" 1
123 1 16 ARG HD2 1 29 PHE QE 3.985 2.073 5.896 3.174 2.852 3.456 . 0 0 "[ . 1 . 2 .]" 1
124 1 16 ARG HD3 1 29 PHE QE 4.182 2.119 6.246 4.333 4.037 4.576 . 0 0 "[ . 1 . 2 .]" 1
125 1 16 ARG HG2 1 17 ILE H 3.591 . 5.200 4.284 3.819 4.899 . 0 0 "[ . 1 . 2 .]" 1
126 1 16 ARG HG2 1 29 PHE QE 4.319 2.150 6.487 4.748 4.506 5.017 . 0 0 "[ . 1 . 2 .]" 1
127 1 17 ILE H 1 18 TYR H 3.876 2.048 5.704 4.587 4.570 4.616 . 0 0 "[ . 1 . 2 .]" 1
128 1 17 ILE HA 1 18 TYR H 3.729 2.014 5.443 2.351 2.295 2.402 . 0 0 "[ . 1 . 2 .]" 1
129 1 17 ILE HA 1 18 TYR QD 4.180 2.118 6.241 3.604 3.337 3.862 . 0 0 "[ . 1 . 2 .]" 1
130 1 17 ILE HA 1 18 TYR QE 4.691 2.236 7.146 5.339 4.968 5.734 . 0 0 "[ . 1 . 2 .]" 1
131 1 17 ILE MD 1 18 TYR H 4.020 2.082 5.958 2.742 2.180 3.984 . 0 0 "[ . 1 . 2 .]" 1
132 1 17 ILE MD 1 19 PHE QE 4.323 2.151 6.495 4.248 2.916 5.093 . 0 0 "[ . 1 . 2 .]" 1
133 1 17 ILE MD 1 19 PHE HZ 3.946 2.064 5.828 4.553 3.174 5.521 . 0 0 "[ . 1 . 2 .]" 1
134 1 17 ILE HG12 1 18 TYR H 3.908 2.056 5.760 3.566 2.225 4.062 . 0 0 "[ . 1 . 2 .]" 1
135 1 17 ILE HG12 1 19 PHE QE 4.511 2.195 6.828 4.086 3.583 4.598 . 0 0 "[ . 1 . 2 .]" 1
136 1 17 ILE HG12 1 19 PHE HZ 4.170 2.116 6.223 4.880 4.563 5.511 . 0 0 "[ . 1 . 2 .]" 1
137 1 17 ILE HG13 1 18 TYR H 4.113 2.103 6.122 2.305 2.106 2.783 . 0 0 "[ . 1 . 2 .]" 1
138 1 17 ILE HG13 1 19 PHE QE 4.465 2.184 6.745 4.375 3.862 5.134 . 0 0 "[ . 1 . 2 .]" 1
139 1 17 ILE HG13 1 19 PHE HZ 3.812 2.034 5.591 5.195 4.895 5.597 0.006 23 0 "[ . 1 . 2 .]" 1
140 1 17 ILE MG 1 18 TYR H 4.166 2.115 6.217 3.556 3.406 3.745 . 0 0 "[ . 1 . 2 .]" 1
141 1 17 ILE MG 1 19 PHE QE 4.288 2.198 6.432 4.098 3.963 4.245 . 0 0 "[ . 1 . 2 .]" 1
142 1 17 ILE MG 1 19 PHE HZ 3.896 2.053 5.739 5.544 5.198 5.749 0.010 10 0 "[ . 1 . 2 .]" 1
143 1 18 TYR H 1 19 PHE H 4.410 2.171 6.648 4.108 4.029 4.239 . 0 0 "[ . 1 . 2 .]" 1
144 1 18 TYR H 1 19 PHE HZ 4.389 2.167 6.611 6.645 6.637 6.654 0.043 24 0 "[ . 1 . 2 .]" 1
145 1 18 TYR HA 1 19 PHE H 3.884 2.050 5.717 2.080 2.045 2.200 0.005 14 0 "[ . 1 . 2 .]" 1
146 1 18 TYR HB2 1 19 PHE H 4.304 2.147 6.461 3.124 2.785 3.255 . 0 0 "[ . 1 . 2 .]" 1
147 1 18 TYR HB3 1 19 PHE H 4.157 2.113 6.201 4.172 4.007 4.249 . 0 0 "[ . 1 . 2 .]" 1
148 1 18 TYR HB3 1 29 PHE HA 4.260 2.137 6.383 3.900 3.404 4.861 . 0 0 "[ . 1 . 2 .]" 1
149 1 18 TYR HB3 1 29 PHE QD 4.212 2.126 6.299 2.827 2.434 3.637 . 0 0 "[ . 1 . 2 .]" 1
150 1 18 TYR HB3 1 29 PHE QE 4.271 2.139 6.402 2.197 2.125 2.477 0.014 10 0 "[ . 1 . 2 .]" 1
151 1 18 TYR QD 1 19 PHE H 4.344 2.156 6.531 3.814 3.374 4.239 . 0 0 "[ . 1 . 2 .]" 1
152 1 18 TYR QD 1 20 VAL HB 4.592 2.214 6.971 5.614 5.364 5.814 . 0 0 "[ . 1 . 2 .]" 1
153 1 18 TYR QD 1 20 VAL MG1 4.356 2.159 6.554 2.600 2.331 2.890 . 0 0 "[ . 1 . 2 .]" 1
154 1 18 TYR QD 1 20 VAL MG2 4.762 2.253 7.271 4.268 3.766 4.880 . 0 0 "[ . 1 . 2 .]" 1
155 1 18 TYR QD 1 27 THR HA 4.487 2.189 6.785 4.691 4.334 5.111 . 0 0 "[ . 1 . 2 .]" 1
156 1 18 TYR QD 1 27 THR HB 4.161 2.114 6.208 5.619 3.972 6.212 0.004 21 0 "[ . 1 . 2 .]" 1
157 1 18 TYR QD 1 27 THR MG 4.397 2.169 6.626 2.721 2.381 3.905 . 0 0 "[ . 1 . 2 .]" 1
158 1 18 TYR QD 1 29 PHE HA 4.636 2.224 7.048 5.427 5.136 6.054 . 0 0 "[ . 1 . 2 .]" 1
159 1 18 TYR QE 1 20 VAL MG1 4.113 2.103 6.123 2.651 2.147 3.289 . 0 0 "[ . 1 . 2 .]" 1
160 1 18 TYR QE 1 20 VAL MG2 4.739 2.248 7.231 3.683 3.086 4.242 . 0 0 "[ . 1 . 2 .]" 1
161 1 18 TYR QE 1 27 THR MG 4.339 2.155 6.523 4.253 3.892 4.878 . 0 0 "[ . 1 . 2 .]" 1
162 1 19 PHE H 1 20 VAL H 4.670 2.232 7.108 4.433 4.400 4.457 . 0 0 "[ . 1 . 2 .]" 1
163 1 19 PHE HA 1 20 VAL H 3.739 2.017 5.462 2.048 2.010 2.103 0.007 16 0 "[ . 1 . 2 .]" 1
164 1 19 PHE HA 1 20 VAL HB 4.246 2.134 6.359 5.622 5.564 5.690 . 0 0 "[ . 1 . 2 .]" 1
165 1 19 PHE HA 1 20 VAL MG2 4.797 2.261 7.333 3.601 3.382 3.988 . 0 0 "[ . 1 . 2 .]" 1
166 1 19 PHE HB2 1 20 VAL H 4.378 2.164 6.592 4.073 4.013 4.155 . 0 0 "[ . 1 . 2 .]" 1
167 1 19 PHE HB3 1 20 VAL H 4.190 2.121 6.260 2.883 2.786 3.022 . 0 0 "[ . 1 . 2 .]" 1
168 1 19 PHE QD 1 20 VAL H 4.579 2.211 6.948 2.369 2.283 2.445 . 0 0 "[ . 1 . 2 .]" 1
169 1 19 PHE QD 1 21 ASP HB3 4.564 2.207 6.921 5.388 5.143 5.703 . 0 0 "[ . 1 . 2 .]" 1
170 1 19 PHE QD 1 28 GLN HB2 4.370 2.162 6.577 3.201 2.787 3.643 . 0 0 "[ . 1 . 2 .]" 1
171 1 19 PHE QD 1 28 GLN HB3 4.430 2.176 6.684 4.084 3.604 4.649 . 0 0 "[ . 1 . 2 .]" 1
172 1 19 PHE QD 1 31 ASP HA 4.399 2.169 6.629 3.000 2.786 3.143 . 0 0 "[ . 1 . 2 .]" 1
173 1 19 PHE QD 1 31 ASP HB2 4.430 2.176 6.683 3.888 3.115 4.347 . 0 0 "[ . 1 . 2 .]" 1
174 1 19 PHE QE 1 20 VAL H 4.444 2.180 6.709 4.584 4.503 4.660 . 0 0 "[ . 1 . 2 .]" 1
175 1 19 PHE QE 1 30 THR MG 4.741 2.248 7.234 5.960 5.369 7.147 . 0 0 "[ . 1 . 2 .]" 1
176 1 19 PHE QE 1 31 ASP HA 4.208 2.125 6.292 2.300 2.122 2.608 0.003 11 0 "[ . 1 . 2 .]" 1
177 1 19 PHE QE 1 31 ASP HB2 4.135 2.160 6.161 2.958 2.427 3.210 . 0 0 "[ . 1 . 2 .]" 1
178 1 19 PHE QE 1 31 ASP HB3 4.319 2.150 6.487 4.175 3.936 4.307 . 0 0 "[ . 1 . 2 .]" 1
179 1 19 PHE QE 1 32 PRO HB3 4.020 2.082 5.959 5.884 5.505 5.970 0.011 25 0 "[ . 1 . 2 .]" 1
180 1 19 PHE QE 1 32 PRO HG3 4.438 2.178 6.698 4.508 4.087 4.663 . 0 0 "[ . 1 . 2 .]" 1
181 1 19 PHE HZ 1 31 ASP HA 3.773 2.025 5.522 4.656 4.460 4.957 . 0 0 "[ . 1 . 2 .]" 1
182 1 19 PHE HZ 1 31 ASP HB2 3.790 2.028 5.551 4.944 4.648 5.197 . 0 0 "[ . 1 . 2 .]" 1
183 1 19 PHE HZ 1 31 ASP HB3 4.091 2.098 6.085 6.090 6.078 6.097 0.012 20 0 "[ . 1 . 2 .]" 1
184 1 20 VAL H 1 21 ASP H 4.765 2.254 7.277 3.848 3.638 4.037 . 0 0 "[ . 1 . 2 .]" 1
185 1 20 VAL HA 1 21 ASP H 3.547 . 5.122 2.094 2.054 2.141 . 0 0 "[ . 1 . 2 .]" 1
186 1 20 VAL HA 1 27 THR HA 4.280 2.141 6.383 2.826 2.613 3.063 . 0 0 "[ . 1 . 2 .]" 1
187 1 20 VAL HA 1 28 GLN H 4.310 2.148 6.471 4.171 3.894 4.420 . 0 0 "[ . 1 . 2 .]" 1
188 1 20 VAL MG1 1 21 ASP H 4.429 2.176 6.683 4.067 3.898 4.155 . 0 0 "[ . 1 . 2 .]" 1
189 1 20 VAL MG1 1 27 THR HA 4.577 2.210 6.944 3.054 2.671 3.584 . 0 0 "[ . 1 . 2 .]" 1
190 1 20 VAL MG2 1 21 ASP H 4.261 2.137 6.385 4.188 4.058 4.281 . 0 0 "[ . 1 . 2 .]" 1
191 1 20 VAL MG2 1 22 HIS HE1 4.466 2.184 6.748 4.911 4.262 5.692 . 0 0 "[ . 1 . 2 .]" 1
192 1 20 VAL MG2 1 27 THR HA 4.661 2.229 7.092 5.136 4.841 5.404 . 0 0 "[ . 1 . 2 .]" 1
193 1 20 VAL MG2 1 27 THR MG 4.708 2.240 7.176 4.824 4.470 5.954 . 0 0 "[ . 1 . 2 .]" 1
194 1 21 ASP H 1 22 HIS H 4.431 2.176 6.685 4.498 4.430 4.534 . 0 0 "[ . 1 . 2 .]" 1
195 1 21 ASP H 1 26 THR H 4.665 2.230 7.100 2.776 2.465 3.026 . 0 0 "[ . 1 . 2 .]" 1
196 1 21 ASP H 1 27 THR HA 4.010 2.079 5.940 3.980 3.721 4.264 . 0 0 "[ . 1 . 2 .]" 1
197 1 21 ASP HA 1 22 HIS H 3.875 2.048 5.702 2.178 2.130 2.261 . 0 0 "[ . 1 . 2 .]" 1
198 1 21 ASP HB3 1 22 HIS H 4.552 2.204 6.899 4.289 4.196 4.368 . 0 0 "[ . 1 . 2 .]" 1
199 1 22 HIS H 1 23 ASN H 3.853 2.043 5.662 2.487 2.381 2.559 . 0 0 "[ . 1 . 2 .]" 1
200 1 22 HIS HA 1 23 ASN H 3.942 2.064 5.821 3.412 3.391 3.439 . 0 0 "[ . 1 . 2 .]" 1
201 1 22 HIS HB2 1 23 ASN H 4.395 2.168 6.622 3.316 3.199 3.476 . 0 0 "[ . 1 . 2 .]" 1
202 1 23 ASN H 1 24 ASN H 3.892 2.052 5.733 2.583 2.311 2.785 . 0 0 "[ . 1 . 2 .]" 1
203 1 23 ASN HA 1 24 ASN H 4.376 2.164 6.588 3.556 3.536 3.572 . 0 0 "[ . 1 . 2 .]" 1
204 1 23 ASN HB2 1 24 ASN H 4.062 2.091 6.032 2.345 2.086 2.801 0.005 10 0 "[ . 1 . 2 .]" 1
205 1 23 ASN HB3 1 24 ASN H 3.894 2.052 5.736 3.288 3.101 3.610 . 0 0 "[ . 1 . 2 .]" 1
206 1 24 ASN H 1 25 ARG H 4.759 2.252 7.265 2.249 2.240 2.327 0.012 14 0 "[ . 1 . 2 .]" 1
207 1 24 ASN HA 1 25 ARG H 4.182 2.119 6.245 3.362 3.344 3.381 . 0 0 "[ . 1 . 2 .]" 1
208 1 24 ASN HB2 1 25 ARG H 4.970 2.301 7.640 3.294 3.241 3.409 . 0 0 "[ . 1 . 2 .]" 1
209 1 24 ASN HB2 1 26 THR MG 4.065 2.092 6.038 3.774 2.082 4.535 0.010 6 0 "[ . 1 . 2 .]" 1
210 1 24 ASN HB3 1 25 ARG H 4.567 2.208 6.926 4.087 3.871 4.230 . 0 0 "[ . 1 . 2 .]" 1
211 1 24 ASN HB3 1 26 THR MG 4.095 2.099 6.090 4.000 2.732 4.627 . 0 0 "[ . 1 . 2 .]" 1
212 1 25 ARG HA 1 26 THR H 3.920 2.059 5.782 2.545 2.318 2.762 . 0 0 "[ . 1 . 2 .]" 1
213 1 25 ARG HG2 1 26 THR H 4.467 2.185 6.750 5.200 4.780 5.978 . 0 0 "[ . 1 . 2 .]" 1
214 1 25 ARG HG3 1 26 THR H 3.663 . 5.327 4.944 4.766 5.129 . 0 0 "[ . 1 . 2 .]" 1
215 1 26 THR HA 1 27 THR H 3.519 . 5.072 2.215 2.163 2.263 . 0 0 "[ . 1 . 2 .]" 1
216 1 26 THR MG 1 27 THR H 4.171 2.116 6.226 2.599 2.155 3.719 . 0 0 "[ . 1 . 2 .]" 1
217 1 27 THR H 1 28 GLN H 4.371 2.163 6.580 4.398 4.181 4.531 . 0 0 "[ . 1 . 2 .]" 1
218 1 27 THR HA 1 28 GLN H 3.742 2.017 5.466 2.163 2.140 2.192 . 0 0 "[ . 1 . 2 .]" 1
219 1 27 THR HB 1 28 GLN H 4.068 2.093 6.044 4.168 4.019 4.301 . 0 0 "[ . 1 . 2 .]" 1
220 1 27 THR MG 1 28 GLN H 4.462 2.184 6.741 2.780 2.462 3.829 . 0 0 "[ . 1 . 2 .]" 1
221 1 28 GLN HA 1 29 PHE H 4.021 2.082 5.961 2.211 2.150 2.314 . 0 0 "[ . 1 . 2 .]" 1
222 1 28 GLN HB2 1 30 THR H 4.182 2.119 6.246 3.784 3.353 4.344 . 0 0 "[ . 1 . 2 .]" 1
223 1 28 GLN HB3 1 30 THR H 3.840 2.040 5.640 2.508 2.245 2.907 . 0 0 "[ . 1 . 2 .]" 1
224 1 28 GLN HG3 1 30 THR H 4.038 2.086 5.990 4.948 4.650 5.508 . 0 0 "[ . 1 . 2 .]" 1
225 1 29 PHE HA 1 30 THR H 4.310 2.148 6.471 3.331 3.296 3.426 . 0 0 "[ . 1 . 2 .]" 1
226 1 29 PHE HB3 1 30 THR H 4.198 2.123 6.274 3.763 3.520 3.899 . 0 0 "[ . 1 . 2 .]" 1
227 1 30 THR HA 1 31 ASP H 3.103 . 4.337 2.170 2.121 2.271 . 0 0 "[ . 1 . 2 .]" 1
228 1 30 THR HB 1 31 ASP H 3.856 2.044 5.668 4.171 3.677 4.461 . 0 0 "[ . 1 . 2 .]" 1
229 1 30 THR MG 1 31 ASP H 4.030 2.084 5.977 3.435 2.680 4.134 . 0 0 "[ . 1 . 2 .]" 1
230 1 31 ASP HA 1 32 PRO HB3 3.439 . 4.930 4.841 4.706 4.936 0.006 4 0 "[ . 1 . 2 .]" 1
231 1 31 ASP HA 1 32 PRO HD2 3.477 . 4.998 2.152 1.991 2.348 . 0 0 "[ . 1 . 2 .]" 1
232 1 31 ASP HA 1 32 PRO HG2 4.306 2.147 6.464 4.315 4.188 4.432 . 0 0 "[ . 1 . 2 .]" 1
233 1 31 ASP HA 1 32 PRO HG3 4.195 2.122 6.268 4.365 4.287 4.462 . 0 0 "[ . 1 . 2 .]" 1
234 1 32 PRO HG2 1 33 ARG H 4.331 2.153 6.508 2.895 2.771 3.012 . 0 0 "[ . 1 . 2 .]" 1
235 1 32 PRO HG3 1 33 ARG H 4.403 2.170 6.636 4.288 4.165 4.434 . 0 0 "[ . 1 . 2 .]" 1
236 1 33 ARG H 1 34 LEU H 3.707 2.009 5.405 2.337 2.095 2.656 . 0 0 "[ . 1 . 2 .]" 1
237 1 33 ARG HA 1 34 LEU H 3.829 2.038 5.621 3.422 3.321 3.566 . 0 0 "[ . 1 . 2 .]" 1
238 1 33 ARG HA 1 35 HIS H 4.073 2.094 6.053 3.780 3.393 4.625 . 0 0 "[ . 1 . 2 .]" 1
239 1 34 LEU H 1 35 HIS H 3.622 . 5.255 2.446 2.012 2.689 . 0 0 "[ . 1 . 2 .]" 1
240 1 34 LEU HB2 1 35 HIS H 3.578 . 5.177 3.772 3.089 4.264 . 0 0 "[ . 1 . 2 .]" 1
241 1 34 LEU MD1 1 35 HIS H 4.337 2.155 6.519 4.647 2.739 5.233 . 0 0 "[ . 1 . 2 .]" 1
242 1 34 LEU MD2 1 35 HIS H 3.976 2.071 5.881 4.678 3.698 5.266 . 0 0 "[ . 1 . 2 .]" 1
243 1 34 LEU HG 1 35 HIS H 3.731 2.015 5.447 4.690 3.282 5.466 0.019 4 0 "[ . 1 . 2 .]" 1
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