NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584644 |
2mwb   |
25311 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwb
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 228
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 74.793
_Distance_constraint_stats_list.Viol_max 0.970
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0179
_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 4 ALA 0.008 0.008 3 0 "[ . 1 . 2]"
1 5 VAL 0.018 0.010 6 0 "[ . 1 . 2]"
1 6 SER 0.021 0.011 6 0 "[ . 1 . 2]"
1 7 GLU 0.044 0.021 17 0 "[ . 1 . 2]"
1 8 TRP 0.825 0.026 13 0 "[ . 1 . 2]"
1 9 THR 0.009 0.006 8 0 "[ . 1 . 2]"
1 10 GLU 0.015 0.011 19 0 "[ . 1 . 2]"
1 11 TYR 0.035 0.011 19 0 "[ . 1 . 2]"
1 12 LYS 0.067 0.012 13 0 "[ . 1 . 2]"
1 13 THR 0.022 0.005 15 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.108 0.011 6 0 "[ . 1 . 2]"
1 17 LYS 2.297 0.970 7 2 "[ . + 1 . - 2]"
1 18 THR 0.067 0.012 13 0 "[ . 1 . 2]"
1 19 TYR 0.040 0.006 9 0 "[ . 1 . 2]"
1 20 TYR 0.041 0.009 7 0 "[ . 1 . 2]"
1 21 TYR 0.066 0.010 5 0 "[ . 1 . 2]"
1 22 ASN 0.241 0.023 7 0 "[ . 1 . 2]"
1 23 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.287 0.026 13 0 "[ . 1 . 2]"
1 25 THR 0.223 0.020 7 0 "[ . 1 . 2]"
1 26 LEU 0.223 0.020 7 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.058 0.010 5 0 "[ . 1 . 2]"
1 29 THR 0.076 0.014 19 0 "[ . 1 . 2]"
1 30 PHE 2.189 0.970 7 2 "[ . + 1 . - 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.152 0.019 14 0 "[ . 1 . 2]"
1 33 PRO 0.135 0.019 14 0 "[ . 1 . 2]"
1 34 GLN 0.001 0.001 3 0 "[ . 1 . 2]"
1 35 GLU 0.124 0.015 12 0 "[ . 1 . 2]"
1 36 LEU 0.086 0.014 12 0 "[ . 1 . 2]"
1 37 LYS 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 4 ALA HA 1 5 VAL H 3.989 2.074 5.904 2.682 2.145 3.590 . 0 0 "[ . 1 . 2]" 1
2 1 4 ALA MB 1 5 VAL H 4.117 2.104 6.130 2.989 2.095 3.615 0.008 3 0 "[ . 1 . 2]" 1
3 1 5 VAL H 1 6 SER H 3.815 2.034 5.596 3.576 2.024 4.588 0.010 6 0 "[ . 1 . 2]" 1
4 1 5 VAL HA 1 6 SER H 3.026 . 4.201 2.683 2.125 3.558 . 0 0 "[ . 1 . 2]" 1
5 1 5 VAL HB 1 6 SER H 4.037 2.085 5.988 3.765 2.384 4.578 . 0 0 "[ . 1 . 2]" 1
6 1 5 VAL MG1 1 6 SER H 4.255 2.136 6.374 3.640 2.697 4.260 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER H 1 7 GLU H 4.313 2.149 6.477 4.063 2.138 4.499 0.011 6 0 "[ . 1 . 2]" 1
8 1 6 SER HA 1 7 GLU H 3.245 . 4.587 2.305 2.139 3.422 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER HB2 1 7 GLU H 4.237 2.132 6.342 4.211 3.645 4.428 . 0 0 "[ . 1 . 2]" 1
10 1 6 SER HB3 1 7 GLU H 4.077 2.095 6.059 3.867 3.194 4.518 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HB3 1 8 TRP H 4.184 2.119 6.249 4.237 2.873 6.211 . 0 0 "[ . 1 . 2]" 1
12 1 7 GLU H 1 8 TRP H 3.686 2.004 5.368 2.936 2.230 4.572 . 0 0 "[ . 1 . 2]" 1
13 1 7 GLU HA 1 8 TRP H 3.816 2.035 5.598 3.061 2.099 3.462 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLU HB2 1 8 TRP H 4.270 2.139 6.400 3.552 2.912 4.208 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLU HB2 1 8 TRP HD1 3.746 2.018 5.473 4.408 2.745 5.495 0.021 17 0 "[ . 1 . 2]" 1
16 1 7 GLU HB3 1 8 TRP H 4.322 2.151 6.493 3.968 3.137 4.333 . 0 0 "[ . 1 . 2]" 1
17 1 7 GLU HB3 1 8 TRP HD1 3.963 2.068 5.857 4.964 3.172 5.866 0.009 19 0 "[ . 1 . 2]" 1
18 1 7 GLU HG2 1 8 TRP H 4.326 2.152 6.499 4.672 2.576 5.379 . 0 0 "[ . 1 . 2]" 1
19 1 8 TRP HA 1 9 THR H 3.373 . 4.813 2.178 2.131 2.216 . 0 0 "[ . 1 . 2]" 1
20 1 8 TRP HA 1 22 ASN HA 4.279 2.141 6.417 3.282 2.655 4.072 . 0 0 "[ . 1 . 2]" 1
21 1 8 TRP HA 1 23 ASN H 4.155 2.113 6.197 4.991 4.308 5.725 . 0 0 "[ . 1 . 2]" 1
22 1 8 TRP HB2 1 9 THR H 4.413 2.172 6.654 4.266 4.085 4.372 . 0 0 "[ . 1 . 2]" 1
23 1 8 TRP HB2 1 36 LEU MD2 4.521 2.197 6.845 3.189 2.191 4.823 0.006 18 0 "[ . 1 . 2]" 1
24 1 8 TRP HB3 1 9 THR H 3.991 2.075 5.907 3.671 3.240 3.924 . 0 0 "[ . 1 . 2]" 1
25 1 8 TRP HB3 1 36 LEU MD2 4.477 2.187 6.768 4.246 2.792 6.125 . 0 0 "[ . 1 . 2]" 1
26 1 8 TRP HD1 1 22 ASN HB3 4.135 2.108 6.162 6.059 5.544 6.181 0.019 11 0 "[ . 1 . 2]" 1
27 1 8 TRP HD1 1 33 PRO HB2 4.283 2.142 6.424 4.540 3.717 6.194 . 0 0 "[ . 1 . 2]" 1
28 1 8 TRP HD1 1 35 GLU HB2 3.930 2.061 5.799 4.956 3.454 5.808 0.010 7 0 "[ . 1 . 2]" 1
29 1 8 TRP HD1 1 35 GLU HG2 3.913 2.057 5.769 5.194 4.174 5.784 0.015 12 0 "[ . 1 . 2]" 1
30 1 8 TRP HD1 1 36 LEU MD1 4.356 2.159 6.552 2.810 2.155 3.309 0.004 13 0 "[ . 1 . 2]" 1
31 1 8 TRP HD1 1 36 LEU MD2 4.504 2.193 6.815 3.630 2.949 4.042 . 0 0 "[ . 1 . 2]" 1
32 1 8 TRP HE1 1 33 PRO HB2 4.225 2.129 6.321 4.059 3.331 4.753 . 0 0 "[ . 1 . 2]" 1
33 1 8 TRP HE1 1 33 PRO HB3 4.437 2.178 6.697 4.602 3.506 6.042 . 0 0 "[ . 1 . 2]" 1
34 1 8 TRP HE1 1 35 GLU HB3 4.291 2.144 6.438 3.788 2.192 5.144 . 0 0 "[ . 1 . 2]" 1
35 1 8 TRP HE1 1 35 GLU HG2 4.249 2.135 6.365 3.150 2.133 4.008 0.001 6 0 "[ . 1 . 2]" 1
36 1 8 TRP HE3 1 20 TYR HA 4.357 2.159 6.555 5.324 4.967 5.732 . 0 0 "[ . 1 . 2]" 1
37 1 8 TRP HE3 1 20 TYR HB2 3.667 2.000 5.334 3.694 3.190 4.363 . 0 0 "[ . 1 . 2]" 1
38 1 8 TRP HE3 1 20 TYR QD 4.475 2.187 6.764 4.352 3.817 4.914 . 0 0 "[ . 1 . 2]" 1
39 1 8 TRP HE3 1 22 ASN HB3 4.320 2.151 6.489 2.161 2.128 2.291 0.023 7 0 "[ . 1 . 2]" 1
40 1 8 TRP HE3 1 29 THR MG 4.484 2.189 6.779 3.308 2.790 3.815 . 0 0 "[ . 1 . 2]" 1
41 1 8 TRP HE3 1 33 PRO HG2 4.313 2.149 6.476 3.506 2.642 4.229 . 0 0 "[ . 1 . 2]" 1
42 1 8 TRP HE3 1 33 PRO HG3 4.474 2.186 6.761 3.234 2.651 4.280 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP HH2 1 22 ASN HB3 4.294 2.145 6.443 4.641 4.175 5.144 . 0 0 "[ . 1 . 2]" 1
44 1 8 TRP HH2 1 24 ARG HA 4.547 2.203 6.891 6.666 6.242 6.903 0.012 17 0 "[ . 1 . 2]" 1
45 1 8 TRP HH2 1 29 THR MG 4.130 2.107 6.154 4.622 4.288 4.933 . 0 0 "[ . 1 . 2]" 1
46 1 8 TRP HZ2 1 29 THR MG 4.089 2.097 6.080 6.075 6.000 6.094 0.014 19 0 "[ . 1 . 2]" 1
47 1 8 TRP HZ2 1 33 PRO HB3 4.136 2.108 6.164 3.974 3.288 4.945 . 0 0 "[ . 1 . 2]" 1
48 1 8 TRP HZ2 1 33 PRO HG2 4.420 2.174 6.666 5.065 3.767 5.675 . 0 0 "[ . 1 . 2]" 1
49 1 8 TRP HZ2 1 33 PRO HG3 4.357 2.159 6.554 4.959 3.798 5.590 . 0 0 "[ . 1 . 2]" 1
50 1 8 TRP HZ2 1 36 LEU HB2 4.162 2.114 6.209 6.001 5.457 6.224 0.014 12 0 "[ . 1 . 2]" 1
51 1 8 TRP HZ3 1 20 TYR HB2 4.238 2.132 6.343 5.098 4.384 5.794 . 0 0 "[ . 1 . 2]" 1
52 1 8 TRP HZ3 1 22 ASN HB3 4.176 2.117 6.234 2.925 2.438 3.357 . 0 0 "[ . 1 . 2]" 1
53 1 8 TRP HZ3 1 24 ARG HA 4.677 2.233 7.120 7.134 7.123 7.147 0.026 13 0 "[ . 1 . 2]" 1
54 1 8 TRP HZ3 1 29 THR MG 4.000 2.077 5.922 2.986 2.646 3.300 . 0 0 "[ . 1 . 2]" 1
55 1 9 THR H 1 21 TYR H 3.321 . 4.722 3.267 2.988 3.700 . 0 0 "[ . 1 . 2]" 1
56 1 9 THR H 1 22 ASN HA 4.372 2.163 6.582 3.681 3.343 4.002 . 0 0 "[ . 1 . 2]" 1
57 1 9 THR HA 1 10 GLU H 3.088 . 4.310 2.158 2.126 2.219 . 0 0 "[ . 1 . 2]" 1
58 1 9 THR HB 1 10 GLU H 4.210 2.125 6.295 3.868 3.101 4.301 . 0 0 "[ . 1 . 2]" 1
59 1 9 THR HB 1 11 TYR QD 4.499 2.192 6.806 3.936 3.006 4.952 . 0 0 "[ . 1 . 2]" 1
60 1 9 THR HB 1 11 TYR QE 4.052 2.089 6.015 2.869 2.088 3.609 0.001 6 0 "[ . 1 . 2]" 1
61 1 9 THR HB 1 21 TYR QD 4.399 2.169 6.630 4.102 3.006 4.953 . 0 0 "[ . 1 . 2]" 1
62 1 9 THR MG 1 10 GLU H 4.020 2.081 5.958 3.298 2.432 4.066 . 0 0 "[ . 1 . 2]" 1
63 1 9 THR MG 1 11 TYR H 4.423 2.174 6.671 5.087 4.350 6.327 . 0 0 "[ . 1 . 2]" 1
64 1 9 THR MG 1 11 TYR QE 4.446 2.180 6.711 2.933 2.174 3.889 0.006 8 0 "[ . 1 . 2]" 1
65 1 10 GLU HA 1 11 TYR H 3.115 . 4.357 2.136 2.090 2.210 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLU HA 1 20 TYR QD 4.198 2.123 6.274 3.473 3.022 3.888 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLU HA 1 20 TYR QE 4.510 2.195 6.826 4.080 3.330 4.517 . 0 0 "[ . 1 . 2]" 1
68 1 10 GLU HA 1 21 TYR H 4.286 2.143 6.429 3.889 3.413 4.550 . 0 0 "[ . 1 . 2]" 1
69 1 10 GLU HB2 1 11 TYR H 3.990 2.075 5.905 3.922 3.300 4.474 . 0 0 "[ . 1 . 2]" 1
70 1 10 GLU HB2 1 20 TYR QD 4.238 2.132 6.343 4.125 3.094 5.588 . 0 0 "[ . 1 . 2]" 1
71 1 10 GLU HB2 1 20 TYR QE 4.067 2.092 6.042 3.511 2.335 5.096 . 0 0 "[ . 1 . 2]" 1
72 1 10 GLU HG2 1 11 TYR H 3.778 2.026 5.530 4.685 2.803 5.541 0.011 19 0 "[ . 1 . 2]" 1
73 1 10 GLU HG2 1 20 TYR QD 4.100 2.100 6.100 4.629 3.035 6.104 0.004 15 0 "[ . 1 . 2]" 1
74 1 10 GLU HG2 1 20 TYR QE 3.890 2.052 5.729 3.869 2.276 5.532 . 0 0 "[ . 1 . 2]" 1
75 1 11 TYR H 1 19 TYR H 3.934 2.062 5.805 3.526 3.137 3.856 . 0 0 "[ . 1 . 2]" 1
76 1 11 TYR H 1 20 TYR HA 4.253 2.135 6.371 3.183 2.887 3.405 . 0 0 "[ . 1 . 2]" 1
77 1 11 TYR HA 1 12 LYS H 3.483 . 5.008 2.142 2.102 2.185 . 0 0 "[ . 1 . 2]" 1
78 1 11 TYR HB2 1 12 LYS H 3.659 . 5.320 4.329 4.199 4.487 . 0 0 "[ . 1 . 2]" 1
79 1 11 TYR HB2 1 19 TYR QE 4.320 2.151 6.490 2.933 2.673 3.339 . 0 0 "[ . 1 . 2]" 1
80 1 11 TYR HB3 1 12 LYS H 4.140 2.109 6.170 3.492 3.239 3.872 . 0 0 "[ . 1 . 2]" 1
81 1 11 TYR HB3 1 19 TYR QE 4.319 2.151 6.488 3.305 2.979 3.569 . 0 0 "[ . 1 . 2]" 1
82 1 11 TYR QD 1 21 TYR HB2 3.938 2.063 5.814 3.351 2.586 4.518 . 0 0 "[ . 1 . 2]" 1
83 1 11 TYR QE 1 21 TYR HB2 3.992 2.075 5.910 3.663 2.163 5.522 . 0 0 "[ . 1 . 2]" 1
84 1 11 TYR QE 1 21 TYR HB3 4.345 2.157 6.534 2.698 2.153 4.409 0.004 1 0 "[ . 1 . 2]" 1
85 1 12 LYS HA 1 13 THR H 3.052 . 4.245 2.118 2.063 2.180 . 0 0 "[ . 1 . 2]" 1
86 1 12 LYS HA 1 18 THR HA 4.208 2.125 6.291 2.198 2.113 2.508 0.012 13 0 "[ . 1 . 2]" 1
87 1 12 LYS HA 1 19 TYR H 4.115 2.103 6.127 3.358 2.915 3.961 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS HA 1 19 TYR QD 4.388 2.166 6.609 4.233 3.532 4.924 . 0 0 "[ . 1 . 2]" 1
89 1 12 LYS HA 1 19 TYR QE 4.612 2.218 7.006 4.459 3.709 5.296 . 0 0 "[ . 1 . 2]" 1
90 1 12 LYS HB2 1 13 THR H 3.870 2.047 5.693 3.820 3.241 4.604 . 0 0 "[ . 1 . 2]" 1
91 1 12 LYS HB3 1 13 THR H 4.273 2.140 6.406 4.220 3.918 4.422 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS HG2 1 13 THR H 4.173 2.117 6.229 4.572 3.076 5.653 . 0 0 "[ . 1 . 2]" 1
93 1 13 THR H 1 17 LYS H 3.835 2.039 5.630 3.368 3.166 3.723 . 0 0 "[ . 1 . 2]" 1
94 1 13 THR H 1 18 THR HA 4.229 2.130 6.329 3.356 3.007 3.797 . 0 0 "[ . 1 . 2]" 1
95 1 13 THR HA 1 14 ALA H 3.793 2.029 5.558 2.263 2.215 2.293 . 0 0 "[ . 1 . 2]" 1
96 1 13 THR HA 1 15 ASP H 3.795 2.030 5.560 3.831 3.650 3.987 . 0 0 "[ . 1 . 2]" 1
97 1 13 THR HB 1 14 ALA H 3.826 2.037 5.616 3.900 3.807 3.994 . 0 0 "[ . 1 . 2]" 1
98 1 13 THR HB 1 19 TYR QE 4.203 2.124 6.282 2.304 2.119 3.165 0.005 15 0 "[ . 1 . 2]" 1
99 1 13 THR MG 1 19 TYR QD 4.188 2.120 6.255 2.816 2.278 3.516 . 0 0 "[ . 1 . 2]" 1
100 1 13 THR MG 1 19 TYR QE 4.257 2.136 6.377 2.763 2.133 3.967 0.003 12 0 "[ . 1 . 2]" 1
101 1 14 ALA H 1 15 ASP H 4.327 2.152 6.502 2.683 2.601 2.828 . 0 0 "[ . 1 . 2]" 1
102 1 14 ALA HA 1 15 ASP H 4.136 2.108 6.165 3.324 3.198 3.415 . 0 0 "[ . 1 . 2]" 1
103 1 14 ALA MB 1 15 ASP H 4.285 2.143 6.427 3.171 2.956 3.395 . 0 0 "[ . 1 . 2]" 1
104 1 15 ASP H 1 16 GLY H 3.102 . 4.335 2.538 2.427 2.622 . 0 0 "[ . 1 . 2]" 1
105 1 15 ASP HA 1 16 GLY H 3.876 2.048 5.703 3.346 3.290 3.384 . 0 0 "[ . 1 . 2]" 1
106 1 15 ASP HB2 1 16 GLY H 4.493 2.191 6.796 4.218 4.131 4.332 . 0 0 "[ . 1 . 2]" 1
107 1 15 ASP HB3 1 16 GLY H 4.560 2.206 6.913 3.332 3.219 3.492 . 0 0 "[ . 1 . 2]" 1
108 1 16 GLY H 1 17 LYS H 1.750 . 2.250 2.252 2.197 2.261 0.011 6 0 "[ . 1 . 2]" 1
109 1 16 GLY HA2 1 17 LYS H 3.700 2.008 5.392 2.887 2.823 2.993 . 0 0 "[ . 1 . 2]" 1
110 1 16 GLY HA3 1 17 LYS H 3.746 2.018 5.474 3.495 3.448 3.512 . 0 0 "[ . 1 . 2]" 1
111 1 17 LYS HA 1 18 THR H 3.061 . 4.262 2.154 2.125 2.223 . 0 0 "[ . 1 . 2]" 1
112 1 17 LYS HA 1 19 TYR QD 4.846 2.272 7.420 5.547 4.711 6.335 . 0 0 "[ . 1 . 2]" 1
113 1 17 LYS HB2 1 18 THR H 4.660 2.229 7.091 4.010 2.970 4.437 . 0 0 "[ . 1 . 2]" 1
114 1 17 LYS HB3 1 18 THR H 4.004 2.078 5.930 3.519 2.957 4.099 . 0 0 "[ . 1 . 2]" 1
115 1 17 LYS HB3 1 30 PHE HE1 4.515 2.196 6.834 4.497 1.860 7.804 0.970 7 2 "[ . + 1 . - 2]" 1
116 1 17 LYS HG2 1 18 THR H 4.180 2.118 6.242 4.446 3.214 5.260 . 0 0 "[ . 1 . 2]" 1
117 1 18 THR HA 1 19 TYR H 3.178 . 4.468 2.185 2.147 2.247 . 0 0 "[ . 1 . 2]" 1
118 1 18 THR MG 1 19 TYR H 4.037 2.085 5.989 3.641 2.470 4.130 . 0 0 "[ . 1 . 2]" 1
119 1 18 THR MG 1 20 TYR QD 4.578 2.210 6.946 4.574 3.224 5.253 . 0 0 "[ . 1 . 2]" 1
120 1 18 THR MG 1 20 TYR QE 4.337 2.155 6.519 3.573 2.495 4.076 . 0 0 "[ . 1 . 2]" 1
121 1 19 TYR HA 1 20 TYR H 3.577 . 5.174 2.077 2.037 2.129 . 0 0 "[ . 1 . 2]" 1
122 1 19 TYR HA 1 30 PHE HE1 4.753 2.251 7.255 5.000 3.967 6.418 . 0 0 "[ . 1 . 2]" 1
123 1 19 TYR HB2 1 20 TYR H 3.542 . 5.113 3.337 3.080 3.497 . 0 0 "[ . 1 . 2]" 1
124 1 19 TYR HB3 1 20 TYR H 3.542 . 5.113 4.149 4.083 4.220 . 0 0 "[ . 1 . 2]" 1
125 1 19 TYR QD 1 21 TYR H 4.550 2.204 6.897 4.212 3.723 4.878 . 0 0 "[ . 1 . 2]" 1
126 1 19 TYR QD 1 28 SER HB2 4.388 2.166 6.609 3.098 2.162 4.153 0.004 10 0 "[ . 1 . 2]" 1
127 1 19 TYR QE 1 21 TYR HB2 4.098 2.099 6.096 3.991 2.591 5.533 . 0 0 "[ . 1 . 2]" 1
128 1 19 TYR QE 1 21 TYR QD 4.550 2.204 6.822 5.368 4.170 6.828 0.006 9 0 "[ . 1 . 2]" 1
129 1 19 TYR QE 1 28 SER HB2 4.656 2.228 7.084 4.827 3.992 5.837 . 0 0 "[ . 1 . 2]" 1
130 1 20 TYR H 1 29 THR H 4.032 2.084 5.979 3.294 3.077 3.491 . 0 0 "[ . 1 . 2]" 1
131 1 20 TYR H 1 30 PHE HA 4.151 2.112 6.190 3.344 3.037 3.691 . 0 0 "[ . 1 . 2]" 1
132 1 20 TYR HA 1 21 TYR H 3.473 . 4.991 2.140 2.093 2.196 . 0 0 "[ . 1 . 2]" 1
133 1 20 TYR HB2 1 21 TYR H 4.213 2.126 6.299 4.375 4.301 4.449 . 0 0 "[ . 1 . 2]" 1
134 1 20 TYR QD 1 29 THR MG 4.386 2.166 6.606 3.587 3.174 3.936 . 0 0 "[ . 1 . 2]" 1
135 1 20 TYR QD 1 31 GLU HA 5.026 2.314 7.738 5.449 5.011 5.861 . 0 0 "[ . 1 . 2]" 1
136 1 20 TYR QD 1 32 LYS HG2 4.723 2.244 7.202 4.199 3.163 4.738 . 0 0 "[ . 1 . 2]" 1
137 1 20 TYR QD 1 33 PRO HD2 4.168 2.116 6.221 3.672 3.063 4.560 . 0 0 "[ . 1 . 2]" 1
138 1 20 TYR QD 1 33 PRO HD3 4.352 2.158 6.546 3.681 3.171 4.797 . 0 0 "[ . 1 . 2]" 1
139 1 20 TYR QD 1 33 PRO HG2 5.276 2.371 8.181 3.955 2.968 5.803 . 0 0 "[ . 1 . 2]" 1
140 1 20 TYR QD 1 33 PRO HG3 4.661 2.229 7.092 4.511 3.541 5.893 . 0 0 "[ . 1 . 2]" 1
141 1 20 TYR QD 1 36 LEU HB2 4.502 2.193 6.811 5.139 4.609 5.958 . 0 0 "[ . 1 . 2]" 1
142 1 20 TYR QD 1 36 LEU HB3 4.149 2.111 6.187 5.583 4.760 6.176 . 0 0 "[ . 1 . 2]" 1
143 1 20 TYR QD 1 36 LEU MD1 4.573 2.209 6.937 3.889 2.457 5.896 . 0 0 "[ . 1 . 2]" 1
144 1 20 TYR QD 1 36 LEU MD2 4.306 2.148 6.465 4.102 2.668 5.925 . 0 0 "[ . 1 . 2]" 1
145 1 20 TYR QE 1 29 THR MG 4.729 2.245 7.212 5.215 4.821 5.546 . 0 0 "[ . 1 . 2]" 1
146 1 20 TYR QE 1 31 GLU HA 5.063 2.322 7.805 5.569 4.857 6.502 . 0 0 "[ . 1 . 2]" 1
147 1 20 TYR QE 1 32 LYS HG2 4.361 2.160 6.561 2.553 2.151 3.215 0.009 7 0 "[ . 1 . 2]" 1
148 1 20 TYR QE 1 33 PRO HD2 4.105 2.101 6.109 3.751 2.994 5.113 . 0 0 "[ . 1 . 2]" 1
149 1 20 TYR QE 1 33 PRO HD3 4.456 2.182 6.730 4.315 3.804 5.821 . 0 0 "[ . 1 . 2]" 1
150 1 20 TYR QE 1 36 LEU HB2 4.147 2.111 6.184 5.153 4.326 6.187 0.003 10 0 "[ . 1 . 2]" 1
151 1 20 TYR QE 1 36 LEU HB3 4.413 2.172 6.654 4.955 4.174 5.767 . 0 0 "[ . 1 . 2]" 1
152 1 20 TYR QE 1 36 LEU MD1 4.411 2.172 6.650 3.678 2.170 6.148 0.002 7 0 "[ . 1 . 2]" 1
153 1 20 TYR QE 1 36 LEU MD2 4.419 2.174 6.665 3.475 2.167 5.632 0.007 16 0 "[ . 1 . 2]" 1
154 1 21 TYR HA 1 22 ASN H 3.397 . 4.857 2.125 2.100 2.157 . 0 0 "[ . 1 . 2]" 1
155 1 21 TYR HA 1 28 SER HA 3.917 2.058 5.777 2.133 2.047 2.533 0.010 5 0 "[ . 1 . 2]" 1
156 1 21 TYR HB2 1 22 ASN H 4.328 2.153 6.504 4.253 4.100 4.340 . 0 0 "[ . 1 . 2]" 1
157 1 21 TYR QD 1 23 ASN HA 4.325 2.152 6.499 5.322 4.948 5.613 . 0 0 "[ . 1 . 2]" 1
158 1 21 TYR QD 1 23 ASN HB3 4.560 2.206 6.914 5.342 4.920 5.774 . 0 0 "[ . 1 . 2]" 1
159 1 21 TYR QD 1 26 LEU MD2 4.970 2.301 7.640 6.314 4.834 7.244 . 0 0 "[ . 1 . 2]" 1
160 1 21 TYR QD 1 28 SER HA 4.393 2.168 6.619 3.282 2.729 3.905 . 0 0 "[ . 1 . 2]" 1
161 1 21 TYR QD 1 28 SER HB2 4.377 2.164 6.591 3.995 2.371 5.205 . 0 0 "[ . 1 . 2]" 1
162 1 21 TYR QE 1 23 ASN HA 3.783 2.027 5.538 4.374 3.905 4.838 . 0 0 "[ . 1 . 2]" 1
163 1 21 TYR QE 1 23 ASN HB2 4.553 2.205 6.901 5.491 5.042 6.076 . 0 0 "[ . 1 . 2]" 1
164 1 21 TYR QE 1 23 ASN HB3 4.349 2.157 6.540 4.334 3.964 4.818 . 0 0 "[ . 1 . 2]" 1
165 1 21 TYR QE 1 26 LEU HA 4.083 2.096 6.069 3.454 2.950 4.169 . 0 0 "[ . 1 . 2]" 1
166 1 21 TYR QE 1 26 LEU HB2 4.653 2.227 7.077 5.377 4.908 6.298 . 0 0 "[ . 1 . 2]" 1
167 1 21 TYR QE 1 26 LEU HB3 4.394 2.168 6.621 4.099 3.614 4.989 . 0 0 "[ . 1 . 2]" 1
168 1 21 TYR QE 1 28 SER HB2 4.689 2.236 7.142 5.872 4.302 7.144 0.002 20 0 "[ . 1 . 2]" 1
169 1 22 ASN H 1 28 SER HA 4.226 2.129 6.323 3.394 3.132 3.657 . 0 0 "[ . 1 . 2]" 1
170 1 22 ASN HA 1 23 ASN H 3.196 . 4.501 2.169 2.088 2.241 . 0 0 "[ . 1 . 2]" 1
171 1 22 ASN HB2 1 23 ASN H 4.493 2.191 6.795 3.002 2.844 3.373 . 0 0 "[ . 1 . 2]" 1
172 1 22 ASN HB3 1 23 ASN H 4.486 2.189 6.782 4.062 3.961 4.167 . 0 0 "[ . 1 . 2]" 1
173 1 22 ASN HD21 1 25 THR MG 4.563 2.207 6.919 4.568 2.611 6.445 . 0 0 "[ . 1 . 2]" 1
174 1 23 ASN H 1 24 ARG H 3.264 . 4.621 2.499 2.311 2.598 . 0 0 "[ . 1 . 2]" 1
175 1 23 ASN HA 1 24 ARG H 4.215 2.127 6.303 3.272 3.197 3.363 . 0 0 "[ . 1 . 2]" 1
176 1 23 ASN HB2 1 24 ARG H 4.486 2.189 6.782 4.315 4.215 4.467 . 0 0 "[ . 1 . 2]" 1
177 1 23 ASN HB3 1 24 ARG H 4.376 2.164 6.588 4.350 4.217 4.491 . 0 0 "[ . 1 . 2]" 1
178 1 24 ARG H 1 25 THR H 3.469 . 4.984 2.732 2.451 2.925 . 0 0 "[ . 1 . 2]" 1
179 1 24 ARG H 1 26 LEU H 5.087 2.328 7.846 3.326 3.108 3.615 . 0 0 "[ . 1 . 2]" 1
180 1 24 ARG HA 1 25 THR H 4.169 2.116 6.223 3.555 3.532 3.587 . 0 0 "[ . 1 . 2]" 1
181 1 24 ARG HB2 1 25 THR H 3.726 2.014 5.439 3.284 2.259 3.872 . 0 0 "[ . 1 . 2]" 1
182 1 24 ARG HB3 1 25 THR H 4.028 2.083 5.972 2.650 2.104 3.587 . 0 0 "[ . 1 . 2]" 1
183 1 24 ARG HG2 1 25 THR H 4.319 2.150 6.487 3.986 2.994 5.004 . 0 0 "[ . 1 . 2]" 1
184 1 24 ARG HG3 1 25 THR H 4.344 2.156 6.532 4.472 4.075 4.792 . 0 0 "[ . 1 . 2]" 1
185 1 25 THR H 1 26 LEU H 4.578 2.210 6.945 2.199 2.190 2.208 0.020 7 0 "[ . 1 . 2]" 1
186 1 25 THR HA 1 26 LEU H 4.173 2.117 6.230 3.271 3.241 3.316 . 0 0 "[ . 1 . 2]" 1
187 1 25 THR MG 1 26 LEU H 4.633 2.223 7.042 4.026 3.047 4.473 . 0 0 "[ . 1 . 2]" 1
188 1 26 LEU H 1 27 GLU H 3.731 2.015 5.447 2.668 2.527 2.872 . 0 0 "[ . 1 . 2]" 1
189 1 26 LEU HA 1 27 GLU H 4.024 2.082 5.965 2.780 2.531 2.915 . 0 0 "[ . 1 . 2]" 1
190 1 26 LEU MD2 1 27 GLU H 4.758 2.252 7.264 5.065 4.153 5.661 . 0 0 "[ . 1 . 2]" 1
191 1 27 GLU HA 1 28 SER H 3.148 . 4.416 2.246 2.207 2.276 . 0 0 "[ . 1 . 2]" 1
192 1 27 GLU HB2 1 28 SER H 4.146 2.111 6.181 3.654 2.716 4.243 . 0 0 "[ . 1 . 2]" 1
193 1 27 GLU HB3 1 28 SER H 4.198 2.123 6.274 3.627 2.754 4.082 . 0 0 "[ . 1 . 2]" 1
194 1 27 GLU HG2 1 28 SER H 4.277 2.141 6.413 4.143 2.679 5.164 . 0 0 "[ . 1 . 2]" 1
195 1 27 GLU HG3 1 28 SER H 4.347 2.157 6.537 3.702 2.468 5.038 . 0 0 "[ . 1 . 2]" 1
196 1 28 SER HA 1 29 THR H 3.470 . 4.986 2.157 2.126 2.206 . 0 0 "[ . 1 . 2]" 1
197 1 28 SER HB2 1 29 THR H 4.162 2.114 6.210 4.141 3.576 4.493 . 0 0 "[ . 1 . 2]" 1
198 1 29 THR HA 1 30 PHE H 3.800 2.031 5.569 2.224 2.124 2.325 . 0 0 "[ . 1 . 2]" 1
199 1 29 THR HB 1 30 PHE H 4.239 2.132 6.345 4.023 3.876 4.191 . 0 0 "[ . 1 . 2]" 1
200 1 29 THR MG 1 30 PHE H 4.611 2.218 7.004 3.876 3.640 4.152 . 0 0 "[ . 1 . 2]" 1
201 1 29 THR MG 1 31 GLU H 4.223 2.128 6.318 2.995 2.647 3.532 . 0 0 "[ . 1 . 2]" 1
202 1 29 THR MG 1 33 PRO HG2 5.047 2.318 7.775 4.350 3.272 5.177 . 0 0 "[ . 1 . 2]" 1
203 1 29 THR MG 1 33 PRO HG3 4.527 2.198 6.855 3.221 2.215 3.896 . 0 0 "[ . 1 . 2]" 1
204 1 30 PHE H 1 31 GLU H 3.609 . 5.231 2.397 2.230 2.535 . 0 0 "[ . 1 . 2]" 1
205 1 30 PHE HA 1 31 GLU H 4.713 2.241 7.185 3.232 3.161 3.313 . 0 0 "[ . 1 . 2]" 1
206 1 30 PHE HB2 1 31 GLU H 4.447 2.180 6.714 3.580 3.398 3.721 . 0 0 "[ . 1 . 2]" 1
207 1 30 PHE HB3 1 31 GLU H 4.286 2.143 6.430 4.274 4.145 4.391 . 0 0 "[ . 1 . 2]" 1
208 1 31 GLU HA 1 32 LYS H 3.709 2.010 5.408 2.194 2.131 2.296 . 0 0 "[ . 1 . 2]" 1
209 1 31 GLU HB2 1 32 LYS H 3.849 2.042 5.657 3.998 2.759 4.429 . 0 0 "[ . 1 . 2]" 1
210 1 31 GLU HG2 1 32 LYS H 4.124 2.106 6.143 4.398 2.648 5.398 . 0 0 "[ . 1 . 2]" 1
211 1 32 LYS HA 1 33 PRO HD3 3.535 . 5.100 2.031 1.951 2.386 0.019 14 0 "[ . 1 . 2]" 1
212 1 33 PRO HA 1 34 GLN H 2.868 . 3.920 2.175 2.129 2.238 . 0 0 "[ . 1 . 2]" 1
213 1 33 PRO HA 1 35 GLU H 4.282 2.142 6.422 3.658 3.448 3.925 . 0 0 "[ . 1 . 2]" 1
214 1 33 PRO HB2 1 34 GLN H 3.962 2.068 5.855 3.554 3.034 3.994 . 0 0 "[ . 1 . 2]" 1
215 1 33 PRO HB2 1 35 GLU H 4.227 2.129 6.324 2.889 2.233 3.431 . 0 0 "[ . 1 . 2]" 1
216 1 33 PRO HB3 1 34 GLN H 4.091 2.098 6.085 3.567 3.109 3.946 . 0 0 "[ . 1 . 2]" 1
217 1 33 PRO HB3 1 35 GLU H 4.030 2.084 5.976 3.565 2.984 4.130 . 0 0 "[ . 1 . 2]" 1
218 1 34 GLN H 1 35 GLU H 3.748 2.019 5.478 2.456 2.017 2.720 0.001 3 0 "[ . 1 . 2]" 1
219 1 34 GLN HA 1 35 GLU H 3.739 2.017 5.461 3.341 3.201 3.436 . 0 0 "[ . 1 . 2]" 1
220 1 34 GLN HB2 1 35 GLU H 3.499 . 5.037 3.981 3.113 4.385 . 0 0 "[ . 1 . 2]" 1
221 1 35 GLU H 1 36 LEU H 3.775 2.025 5.525 2.458 2.268 2.636 . 0 0 "[ . 1 . 2]" 1
222 1 35 GLU HA 1 36 LEU H 3.892 2.052 5.732 3.308 3.173 3.513 . 0 0 "[ . 1 . 2]" 1
223 1 35 GLU HB2 1 36 LEU H 4.245 2.133 6.356 3.824 2.661 4.358 . 0 0 "[ . 1 . 2]" 1
224 1 35 GLU HG2 1 36 LEU H 4.045 2.087 6.002 4.025 3.037 5.636 . 0 0 "[ . 1 . 2]" 1
225 1 36 LEU H 1 37 LYS H 3.355 . 4.782 3.895 2.167 4.562 . 0 0 "[ . 1 . 2]" 1
226 1 36 LEU HA 1 37 LYS H 3.661 . 5.323 2.364 2.107 3.422 . 0 0 "[ . 1 . 2]" 1
227 1 36 LEU HB3 1 37 LYS H 4.128 2.107 6.150 4.117 3.086 4.436 . 0 0 "[ . 1 . 2]" 1
228 1 36 LEU HG 1 37 LYS H 4.201 2.123 6.279 3.972 2.556 5.668 . 0 0 "[ . 1 . 2]" 1
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