NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584673 |
2mwf   |
25315 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwf
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 254
_Distance_constraint_stats_list.Viol_count 286
_Distance_constraint_stats_list.Viol_total 429.311
_Distance_constraint_stats_list.Viol_max 1.454
_Distance_constraint_stats_list.Viol_rms 0.0609
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0751
_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 1 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.019 0.012 6 0 "[ . 1 . 2]"
1 3 TRP 0.933 0.046 20 0 "[ . 1 . 2]"
1 4 THR 0.485 0.032 5 0 "[ . 1 . 2]"
1 5 GLU 0.003 0.003 6 0 "[ . 1 . 2]"
1 6 ARG 17.449 1.454 15 17 "[**-***** * * *+*****]"
1 7 LYS 0.146 0.021 20 0 "[ . 1 . 2]"
1 8 THR 0.531 0.032 5 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.026 0.006 3 0 "[ . 1 . 2]"
1 13 THR 0.142 0.021 20 0 "[ . 1 . 2]"
1 14 TYR 0.753 0.224 3 0 "[ . 1 . 2]"
1 15 TYR 0.173 0.013 19 0 "[ . 1 . 2]"
1 16 TYR 19.106 1.454 15 17 "[**-***** * * *+*****]"
1 17 ASN 0.126 0.019 2 0 "[ . 1 . 2]"
1 18 ASN 0.173 0.027 3 0 "[ . 1 . 2]"
1 19 ARG 0.888 0.046 20 0 "[ . 1 . 2]"
1 20 THR 0.058 0.019 2 0 "[ . 1 . 2]"
1 21 LEU 0.160 0.021 16 0 "[ . 1 . 2]"
1 22 GLU 0.051 0.009 15 0 "[ . 1 . 2]"
1 23 SER 0.083 0.024 14 0 "[ . 1 . 2]"
1 24 THR 0.319 0.019 16 0 "[ . 1 . 2]"
1 25 TRP 1.009 0.057 14 0 "[ . 1 . 2]"
1 26 GLU 0.012 0.004 11 0 "[ . 1 . 2]"
1 27 LYS 0.090 0.018 6 0 "[ . 1 . 2]"
1 28 PRO 0.131 0.018 6 0 "[ . 1 . 2]"
1 29 GLN 0.010 0.005 7 0 "[ . 1 . 2]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.034 0.009 3 0 "[ . 1 . 2]"
1 32 LYS 0.021 0.009 3 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 1 SER HA 1 2 GLU H 3.476 . 4.995 2.709 2.113 3.550 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 3 TRP H 4.475 2.187 6.763 3.803 3.439 5.008 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HB2 1 2 GLU H 4.421 2.174 6.668 3.943 2.836 4.396 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HB2 1 3 TRP H 4.647 2.226 7.067 4.799 2.579 5.774 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER HB3 1 2 GLU H 4.446 2.180 6.712 3.966 3.353 4.562 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HB3 1 3 TRP H 4.297 2.145 6.449 4.578 2.884 5.966 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU H 1 3 TRP H 3.789 2.028 5.549 2.462 2.088 3.983 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU HA 1 3 TRP H 3.247 . 4.591 3.307 2.287 3.535 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HB2 1 3 TRP H 4.323 2.151 6.494 3.758 2.982 4.576 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLU HB2 1 3 TRP HD1 4.467 2.185 6.749 4.715 3.529 5.990 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU HB2 1 17 ASN HD21 4.343 2.156 6.529 4.059 2.734 5.344 . 0 0 "[ . 1 . 2]" 1
12 1 2 GLU HB3 1 3 TRP H 4.220 2.128 6.312 4.172 2.475 4.634 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLU HB3 1 3 TRP HD1 4.479 2.187 6.770 5.399 2.246 6.539 . 0 0 "[ . 1 . 2]" 1
14 1 2 GLU HB3 1 17 ASN HD21 4.360 2.160 6.561 4.477 2.995 6.036 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLU HG2 1 3 TRP H 4.416 2.173 6.660 4.081 2.367 5.773 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLU HG2 1 3 TRP HD1 4.152 2.112 6.192 4.637 2.368 6.205 0.012 6 0 "[ . 1 . 2]" 1
17 1 2 GLU HG2 1 3 TRP HE1 4.569 2.208 6.929 4.485 2.873 6.706 . 0 0 "[ . 1 . 2]" 1
18 1 2 GLU HG2 1 17 ASN HD21 4.344 2.156 6.531 4.951 2.813 6.537 0.006 2 0 "[ . 1 . 2]" 1
19 1 3 TRP HA 1 4 THR H 3.419 . 4.895 2.182 2.151 2.337 . 0 0 "[ . 1 . 2]" 1
20 1 3 TRP HA 1 17 ASN HA 4.222 2.128 6.316 3.122 2.547 3.851 . 0 0 "[ . 1 . 2]" 1
21 1 3 TRP HA 1 18 ASN H 4.244 2.133 6.354 4.339 3.581 5.385 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP HB2 1 4 THR H 4.519 2.197 6.841 4.266 3.883 4.391 . 0 0 "[ . 1 . 2]" 1
23 1 3 TRP HB2 1 28 PRO HG2 4.665 2.230 7.100 4.607 4.240 4.974 . 0 0 "[ . 1 . 2]" 1
24 1 3 TRP HB2 1 28 PRO HG3 4.722 2.244 7.201 6.029 4.997 6.661 . 0 0 "[ . 1 . 2]" 1
25 1 3 TRP HB3 1 4 THR H 4.290 2.144 6.436 3.618 2.914 3.874 . 0 0 "[ . 1 . 2]" 1
26 1 3 TRP HB3 1 28 PRO HG2 4.480 2.188 6.772 3.444 2.962 4.255 . 0 0 "[ . 1 . 2]" 1
27 1 3 TRP HB3 1 28 PRO HG3 4.698 2.238 7.158 4.643 3.435 5.555 . 0 0 "[ . 1 . 2]" 1
28 1 3 TRP HD1 1 28 PRO HB2 4.534 2.200 6.867 5.584 5.104 6.334 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP HD1 1 28 PRO HB3 4.544 2.203 6.886 6.551 6.048 6.893 0.007 7 0 "[ . 1 . 2]" 1
30 1 3 TRP HD1 1 28 PRO HG2 4.547 2.203 6.892 5.439 4.927 5.882 . 0 0 "[ . 1 . 2]" 1
31 1 3 TRP HD1 1 28 PRO HG3 4.683 2.235 7.131 6.835 5.671 7.139 0.008 12 0 "[ . 1 . 2]" 1
32 1 3 TRP HE1 1 17 ASN HD22 4.228 2.130 6.327 5.756 4.426 6.337 0.010 4 0 "[ . 1 . 2]" 1
33 1 3 TRP HE1 1 28 PRO HB2 4.380 2.165 6.596 5.340 4.691 6.437 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP HE1 1 28 PRO HB3 4.499 2.192 6.806 5.912 5.149 6.411 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP HE1 1 28 PRO HG2 4.725 2.244 7.206 5.873 5.048 6.552 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HE1 1 28 PRO HG3 4.716 2.242 7.191 6.873 5.631 7.201 0.010 4 0 "[ . 1 . 2]" 1
37 1 3 TRP HE3 1 15 TYR HB2 3.811 2.033 5.588 4.772 4.025 5.288 . 0 0 "[ . 1 . 2]" 1
38 1 3 TRP HE3 1 17 ASN HB3 4.446 2.180 6.713 3.618 2.441 4.666 . 0 0 "[ . 1 . 2]" 1
39 1 3 TRP HE3 1 24 THR MG 4.631 2.223 7.039 4.106 3.438 4.695 . 0 0 "[ . 1 . 2]" 1
40 1 3 TRP HE3 1 28 PRO HG2 4.530 2.199 6.860 3.757 3.068 4.385 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP HE3 1 28 PRO HG3 4.520 2.197 6.844 4.020 2.991 5.259 . 0 0 "[ . 1 . 2]" 1
42 1 3 TRP HH2 1 17 ASN HB3 4.441 2.179 6.704 5.018 3.885 5.780 . 0 0 "[ . 1 . 2]" 1
43 1 3 TRP HH2 1 19 ARG HA 4.227 2.129 6.325 6.354 6.328 6.372 0.046 20 0 "[ . 1 . 2]" 1
44 1 3 TRP HH2 1 22 GLU HG3 4.387 2.166 6.608 6.477 6.065 6.617 0.009 15 0 "[ . 1 . 2]" 1
45 1 3 TRP HH2 1 24 THR MG 4.217 2.127 6.308 4.969 4.408 5.410 . 0 0 "[ . 1 . 2]" 1
46 1 3 TRP HZ2 1 17 ASN HD22 4.119 2.104 6.134 4.610 4.144 5.419 . 0 0 "[ . 1 . 2]" 1
47 1 3 TRP HZ2 1 24 THR MG 4.668 2.231 7.106 6.466 5.520 7.043 . 0 0 "[ . 1 . 2]" 1
48 1 3 TRP HZ2 1 28 PRO HB2 4.411 2.172 6.650 5.431 4.336 6.581 . 0 0 "[ . 1 . 2]" 1
49 1 3 TRP HZ2 1 28 PRO HG3 4.671 2.232 7.110 6.375 5.248 6.920 . 0 0 "[ . 1 . 2]" 1
50 1 3 TRP HZ3 1 15 TYR HB2 4.126 2.106 6.145 5.985 5.107 6.154 0.008 4 0 "[ . 1 . 2]" 1
51 1 3 TRP HZ3 1 17 ASN HB3 4.315 2.150 6.480 3.055 2.414 3.888 . 0 0 "[ . 1 . 2]" 1
52 1 3 TRP HZ3 1 19 ARG HA 4.534 2.200 6.867 6.834 6.642 6.898 0.031 6 0 "[ . 1 . 2]" 1
53 1 3 TRP HZ3 1 24 THR MG 4.130 2.107 6.153 3.514 3.217 3.750 . 0 0 "[ . 1 . 2]" 1
54 1 4 THR H 1 16 TYR H 4.065 2.092 6.038 3.853 3.481 4.232 . 0 0 "[ . 1 . 2]" 1
55 1 4 THR H 1 17 ASN HA 4.448 2.180 6.715 3.344 2.971 3.650 . 0 0 "[ . 1 . 2]" 1
56 1 4 THR HA 1 5 GLU H 3.271 . 4.634 2.191 2.109 2.272 . 0 0 "[ . 1 . 2]" 1
57 1 4 THR HB 1 5 GLU H 3.983 2.073 5.894 4.462 4.418 4.493 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR HB 1 16 TYR QD 4.532 2.200 6.864 3.427 2.247 4.320 . 0 0 "[ . 1 . 2]" 1
59 1 4 THR MG 1 5 GLU H 4.425 2.175 6.675 3.332 3.195 3.500 . 0 0 "[ . 1 . 2]" 1
60 1 4 THR MG 1 8 THR H 4.759 2.252 7.266 7.290 7.284 7.297 0.032 5 0 "[ . 1 . 2]" 1
61 1 4 THR MG 1 14 TYR QD 5.085 2.327 7.842 4.490 3.766 5.045 . 0 0 "[ . 1 . 2]" 1
62 1 4 THR MG 1 16 TYR QD 4.655 2.228 7.081 3.569 2.863 4.455 . 0 0 "[ . 1 . 2]" 1
63 1 4 THR MG 1 16 TYR QE 5.054 2.320 7.788 5.210 4.415 6.038 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLU HA 1 6 ARG H 3.214 . 4.532 2.194 2.100 2.250 . 0 0 "[ . 1 . 2]" 1
65 1 5 GLU HA 1 15 TYR HA 4.437 2.178 6.696 2.755 2.544 3.104 . 0 0 "[ . 1 . 2]" 1
66 1 5 GLU HA 1 15 TYR QD 4.946 2.295 7.598 3.590 3.399 3.788 . 0 0 "[ . 1 . 2]" 1
67 1 5 GLU HA 1 15 TYR QE 4.087 2.097 6.078 4.036 3.777 4.293 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLU HA 1 16 TYR H 4.439 2.178 6.700 4.400 3.909 4.669 . 0 0 "[ . 1 . 2]" 1
69 1 5 GLU HB2 1 6 ARG H 4.001 2.077 5.925 4.178 3.784 4.552 . 0 0 "[ . 1 . 2]" 1
70 1 5 GLU HB2 1 13 THR MG 4.266 2.138 6.393 3.723 2.135 5.512 0.003 6 0 "[ . 1 . 2]" 1
71 1 5 GLU HB2 1 15 TYR QE 3.864 2.046 5.683 3.146 2.412 3.832 . 0 0 "[ . 1 . 2]" 1
72 1 5 GLU HB3 1 6 ARG H 4.777 2.256 7.298 4.435 4.293 4.541 . 0 0 "[ . 1 . 2]" 1
73 1 5 GLU HG2 1 6 ARG H 4.404 2.170 6.638 4.725 3.589 5.945 . 0 0 "[ . 1 . 2]" 1
74 1 5 GLU HG2 1 15 TYR QE 4.274 2.140 6.409 4.039 2.965 5.327 . 0 0 "[ . 1 . 2]" 1
75 1 6 ARG H 1 14 TYR H 3.224 . 4.549 3.608 3.271 3.842 . 0 0 "[ . 1 . 2]" 1
76 1 6 ARG H 1 15 TYR HA 4.253 2.135 6.370 3.571 3.255 3.843 . 0 0 "[ . 1 . 2]" 1
77 1 6 ARG HA 1 7 LYS H 3.464 . 4.974 2.113 2.077 2.188 . 0 0 "[ . 1 . 2]" 1
78 1 6 ARG HB2 1 7 LYS H 3.780 2.026 5.534 4.327 4.164 4.459 . 0 0 "[ . 1 . 2]" 1
79 1 6 ARG HB2 1 14 TYR QE 4.455 2.182 6.728 3.881 2.960 4.144 . 0 0 "[ . 1 . 2]" 1
80 1 6 ARG HB3 1 7 LYS H 4.231 2.130 6.332 4.248 4.104 4.345 . 0 0 "[ . 1 . 2]" 1
81 1 6 ARG HB3 1 14 TYR QD 4.664 2.230 7.097 3.433 3.066 3.779 . 0 0 "[ . 1 . 2]" 1
82 1 6 ARG HB3 1 14 TYR QE 4.427 2.176 6.679 2.613 2.281 2.901 . 0 0 "[ . 1 . 2]" 1
83 1 6 ARG QD 1 16 TYR QB 4.458 2.183 6.734 5.314 4.788 5.642 . 0 0 "[ . 1 . 2]" 1
84 1 6 ARG HE 1 16 TYR QB 4.843 2.271 7.196 7.981 6.135 8.650 1.454 15 17 "[**-***** * * *+*****]" 1
85 1 7 LYS HA 1 8 THR H 3.239 . 4.576 2.111 2.063 2.165 . 0 0 "[ . 1 . 2]" 1
86 1 7 LYS HA 1 13 THR HA 4.673 2.232 7.114 2.285 2.211 2.587 0.021 20 0 "[ . 1 . 2]" 1
87 1 7 LYS HA 1 14 TYR H 4.174 2.117 6.230 3.686 3.259 4.119 . 0 0 "[ . 1 . 2]" 1
88 1 7 LYS HA 1 14 TYR QD 4.407 2.171 6.644 4.624 3.804 5.709 . 0 0 "[ . 1 . 2]" 1
89 1 7 LYS HA 1 14 TYR QE 4.574 2.209 6.939 5.417 4.820 6.046 . 0 0 "[ . 1 . 2]" 1
90 1 7 LYS HB2 1 8 THR H 4.062 2.091 6.032 4.007 3.503 4.556 . 0 0 "[ . 1 . 2]" 1
91 1 7 LYS HB2 1 13 THR MG 4.882 2.280 7.483 2.844 2.287 3.297 . 0 0 "[ . 1 . 2]" 1
92 1 7 LYS HB3 1 8 THR H 4.270 2.139 6.401 4.332 4.215 4.427 . 0 0 "[ . 1 . 2]" 1
93 1 7 LYS HD2 1 13 THR MG 4.768 2.254 7.282 4.331 2.251 5.265 0.003 12 0 "[ . 1 . 2]" 1
94 1 7 LYS HG2 1 8 THR H 3.633 . 5.273 4.541 3.200 5.280 0.006 15 0 "[ . 1 . 2]" 1
95 1 7 LYS HG3 1 13 THR MG 4.533 2.200 6.865 4.002 2.544 4.677 . 0 0 "[ . 1 . 2]" 1
96 1 8 THR H 1 12 LYS H 4.081 2.096 6.066 3.648 3.180 4.284 . 0 0 "[ . 1 . 2]" 1
97 1 8 THR H 1 13 THR HA 4.352 2.158 6.545 3.187 2.774 3.641 . 0 0 "[ . 1 . 2]" 1
98 1 8 THR HA 1 9 ALA H 4.236 2.131 6.340 2.257 2.176 2.316 . 0 0 "[ . 1 . 2]" 1
99 1 8 THR HA 1 10 ASP H 3.905 2.055 5.754 3.869 3.692 4.226 . 0 0 "[ . 1 . 2]" 1
100 1 8 THR HB 1 9 ALA H 4.303 2.147 6.459 2.820 2.591 3.830 . 0 0 "[ . 1 . 2]" 1
101 1 8 THR HB 1 14 TYR QE 4.161 2.114 6.207 4.862 2.929 5.388 . 0 0 "[ . 1 . 2]" 1
102 1 8 THR HG1 1 10 ASP H 4.224 2.129 6.320 3.746 2.423 4.201 . 0 0 "[ . 1 . 2]" 1
103 1 8 THR MG 1 9 ALA H 4.878 2.279 7.476 3.721 3.495 3.899 . 0 0 "[ . 1 . 2]" 1
104 1 8 THR MG 1 14 TYR QD 4.192 2.121 6.262 2.740 2.236 4.000 . 0 0 "[ . 1 . 2]" 1
105 1 8 THR MG 1 14 TYR QE 4.329 2.153 6.505 2.267 2.144 2.917 0.009 9 0 "[ . 1 . 2]" 1
106 1 8 THR MG 1 25 TRP HH2 4.149 2.111 6.186 4.602 3.849 5.067 . 0 0 "[ . 1 . 2]" 1
107 1 8 THR MG 1 25 TRP HZ2 4.768 2.254 7.281 6.213 5.380 6.826 . 0 0 "[ . 1 . 2]" 1
108 1 8 THR MG 1 25 TRP HZ3 4.323 2.151 6.495 4.912 4.009 5.410 . 0 0 "[ . 1 . 2]" 1
109 1 9 ALA H 1 10 ASP H 4.724 2.244 7.204 2.698 2.569 2.839 . 0 0 "[ . 1 . 2]" 1
110 1 9 ALA HA 1 10 ASP H 4.374 2.163 6.585 3.282 3.139 3.453 . 0 0 "[ . 1 . 2]" 1
111 1 9 ALA MB 1 10 ASP H 4.354 2.159 6.550 3.235 2.971 3.469 . 0 0 "[ . 1 . 2]" 1
112 1 10 ASP H 1 11 GLY H 3.738 2.017 5.460 2.486 2.293 2.630 . 0 0 "[ . 1 . 2]" 1
113 1 10 ASP HA 1 11 GLY H 4.084 2.096 6.073 3.290 3.202 3.350 . 0 0 "[ . 1 . 2]" 1
114 1 10 ASP HB2 1 11 GLY H 4.615 2.219 7.011 4.237 4.153 4.324 . 0 0 "[ . 1 . 2]" 1
115 1 10 ASP HB3 1 11 GLY H 4.739 2.247 7.230 3.445 3.275 3.623 . 0 0 "[ . 1 . 2]" 1
116 1 11 GLY H 1 12 LYS H 3.026 . 4.200 2.293 2.228 2.357 . 0 0 "[ . 1 . 2]" 1
117 1 11 GLY HA2 1 12 LYS H 4.408 2.171 6.645 2.937 2.789 3.031 . 0 0 "[ . 1 . 2]" 1
118 1 11 GLY HA3 1 12 LYS H 4.491 2.190 6.792 3.493 3.437 3.545 . 0 0 "[ . 1 . 2]" 1
119 1 12 LYS HA 1 13 THR H 3.156 . 4.430 2.140 2.097 2.177 . 0 0 "[ . 1 . 2]" 1
120 1 12 LYS HA 1 14 TYR QD 4.933 2.292 7.574 6.132 5.442 6.678 . 0 0 "[ . 1 . 2]" 1
121 1 12 LYS HB2 1 13 THR H 3.970 2.070 5.871 3.937 3.120 4.374 . 0 0 "[ . 1 . 2]" 1
122 1 12 LYS HB2 1 14 TYR QD 4.859 2.275 7.444 4.558 3.645 5.563 . 0 0 "[ . 1 . 2]" 1
123 1 12 LYS HB2 1 25 TRP HE3 4.046 2.087 6.004 3.841 2.538 5.077 . 0 0 "[ . 1 . 2]" 1
124 1 12 LYS HB2 1 25 TRP HH2 4.154 2.113 6.196 4.743 4.129 5.304 . 0 0 "[ . 1 . 2]" 1
125 1 12 LYS HB2 1 25 TRP HZ3 3.799 2.030 5.567 2.748 2.101 3.205 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS HB3 1 13 THR H 4.766 2.254 7.279 3.707 3.090 4.238 . 0 0 "[ . 1 . 2]" 1
127 1 12 LYS HB3 1 25 TRP HH2 4.417 2.173 6.661 5.155 4.170 6.454 . 0 0 "[ . 1 . 2]" 1
128 1 12 LYS HB3 1 25 TRP HZ3 4.496 2.191 6.801 2.865 2.185 4.205 0.006 3 0 "[ . 1 . 2]" 1
129 1 12 LYS HG2 1 13 THR H 4.708 2.240 7.176 4.825 4.240 5.437 . 0 0 "[ . 1 . 2]" 1
130 1 12 LYS HG2 1 25 TRP HH2 4.507 2.194 6.821 6.177 5.414 6.812 . 0 0 "[ . 1 . 2]" 1
131 1 12 LYS HG2 1 25 TRP HZ3 4.528 2.199 6.856 4.116 3.425 4.796 . 0 0 "[ . 1 . 2]" 1
132 1 12 LYS HG3 1 25 TRP HZ3 4.670 2.232 7.108 3.782 2.426 4.848 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR HA 1 14 TYR H 3.348 . 4.770 2.220 2.168 2.276 . 0 0 "[ . 1 . 2]" 1
134 1 13 THR MG 1 14 TYR H 4.170 2.116 6.223 3.550 2.659 4.183 . 0 0 "[ . 1 . 2]" 1
135 1 13 THR MG 1 15 TYR QD 4.824 2.267 7.381 4.327 3.376 5.286 . 0 0 "[ . 1 . 2]" 1
136 1 13 THR MG 1 15 TYR QE 4.471 2.186 6.756 3.359 2.626 4.063 . 0 0 "[ . 1 . 2]" 1
137 1 14 TYR HA 1 15 TYR H 3.701 2.008 5.393 2.106 2.056 2.169 . 0 0 "[ . 1 . 2]" 1
138 1 14 TYR HA 1 25 TRP HE3 4.194 2.122 6.267 3.822 3.654 4.102 . 0 0 "[ . 1 . 2]" 1
139 1 14 TYR HB2 1 15 TYR H 4.026 2.083 5.969 3.097 2.931 3.359 . 0 0 "[ . 1 . 2]" 1
140 1 14 TYR HB2 1 24 THR H 4.449 2.181 6.718 4.943 4.369 5.097 . 0 0 "[ . 1 . 2]" 1
141 1 14 TYR HB2 1 25 TRP HE3 4.718 2.243 7.193 4.330 3.952 4.893 . 0 0 "[ . 1 . 2]" 1
142 1 14 TYR HB2 1 25 TRP HZ3 3.521 . 5.076 4.307 4.100 4.691 . 0 0 "[ . 1 . 2]" 1
143 1 14 TYR HB3 1 15 TYR H 3.496 . 5.031 4.132 3.932 4.292 . 0 0 "[ . 1 . 2]" 1
144 1 14 TYR HB3 1 24 THR H 4.380 2.165 6.595 6.554 5.645 6.614 0.019 16 0 "[ . 1 . 2]" 1
145 1 14 TYR HB3 1 25 TRP HE3 3.870 2.047 5.692 3.446 3.152 3.922 . 0 0 "[ . 1 . 2]" 1
146 1 14 TYR HB3 1 25 TRP HZ3 3.959 2.068 5.851 2.870 2.713 3.005 . 0 0 "[ . 1 . 2]" 1
147 1 14 TYR QD 1 16 TYR H 4.927 2.291 7.564 2.841 2.385 3.208 . 0 0 "[ . 1 . 2]" 1
148 1 14 TYR QD 1 23 SER HA 4.530 2.199 6.860 4.635 3.898 5.604 . 0 0 "[ . 1 . 2]" 1
149 1 14 TYR QD 1 23 SER HB2 4.061 2.091 6.032 4.703 2.641 5.810 . 0 0 "[ . 1 . 2]" 1
150 1 14 TYR QE 1 16 TYR QB 4.073 2.094 6.052 2.440 1.870 3.933 0.224 3 0 "[ . 1 . 2]" 1
151 1 14 TYR QE 1 16 TYR QD 4.431 2.176 6.580 3.773 3.207 4.902 . 0 0 "[ . 1 . 2]" 1
152 1 14 TYR QE 1 23 SER HB2 4.390 2.167 6.613 6.130 4.492 6.620 0.007 8 0 "[ . 1 . 2]" 1
153 1 15 TYR H 1 24 THR H 4.107 2.102 6.113 3.673 2.988 3.977 . 0 0 "[ . 1 . 2]" 1
154 1 15 TYR H 1 25 TRP HA 4.651 2.227 7.075 2.964 2.563 3.738 . 0 0 "[ . 1 . 2]" 1
155 1 15 TYR HA 1 16 TYR H 3.508 . 5.053 2.265 2.175 2.340 . 0 0 "[ . 1 . 2]" 1
156 1 15 TYR HB2 1 16 TYR H 4.162 2.114 6.210 4.496 4.438 4.543 . 0 0 "[ . 1 . 2]" 1
157 1 15 TYR HB2 1 24 THR MG 4.170 2.116 6.223 3.164 2.105 4.219 0.011 16 0 "[ . 1 . 2]" 1
158 1 15 TYR HB3 1 24 THR MG 4.201 2.123 6.278 3.846 2.479 4.945 . 0 0 "[ . 1 . 2]" 1
159 1 15 TYR QD 1 24 THR MG 4.941 2.294 7.588 4.639 3.744 5.438 . 0 0 "[ . 1 . 2]" 1
160 1 15 TYR QD 1 26 GLU HA 4.920 2.289 7.551 5.536 5.007 6.027 . 0 0 "[ . 1 . 2]" 1
161 1 15 TYR QD 1 28 PRO HD2 5.040 2.317 7.764 3.266 2.887 3.854 . 0 0 "[ . 1 . 2]" 1
162 1 15 TYR QE 1 24 THR MG 4.472 2.186 6.759 6.085 5.240 6.772 0.013 19 0 "[ . 1 . 2]" 1
163 1 15 TYR QE 1 26 GLU HA 4.114 2.103 6.124 5.632 4.629 6.125 0.001 11 0 "[ . 1 . 2]" 1
164 1 15 TYR QE 1 27 LYS HB2 4.546 2.203 6.888 5.318 4.923 6.001 . 0 0 "[ . 1 . 2]" 1
165 1 15 TYR QE 1 27 LYS HB3 4.478 2.187 6.768 4.356 3.931 5.082 . 0 0 "[ . 1 . 2]" 1
166 1 15 TYR QE 1 27 LYS HD2 4.310 2.148 6.472 5.038 4.212 5.884 . 0 0 "[ . 1 . 2]" 1
167 1 15 TYR QE 1 27 LYS HG2 4.277 2.141 6.413 2.808 2.139 3.453 0.002 18 0 "[ . 1 . 2]" 1
168 1 15 TYR QE 1 28 PRO HD2 4.163 2.115 6.211 3.235 2.852 4.081 . 0 0 "[ . 1 . 2]" 1
169 1 15 TYR QE 1 28 PRO HD3 4.314 2.149 6.478 4.097 3.440 5.039 . 0 0 "[ . 1 . 2]" 1
170 1 15 TYR QE 1 28 PRO HG2 4.748 2.250 7.246 4.154 3.399 5.650 . 0 0 "[ . 1 . 2]" 1
171 1 15 TYR QE 1 28 PRO HG3 4.785 2.258 7.312 5.228 4.328 6.415 . 0 0 "[ . 1 . 2]" 1
172 1 15 TYR QE 1 31 LEU HB3 4.301 2.146 6.455 4.684 3.018 6.012 . 0 0 "[ . 1 . 2]" 1
173 1 15 TYR QE 1 31 LEU MD1 4.596 2.215 6.978 4.452 2.207 6.623 0.008 13 0 "[ . 1 . 2]" 1
174 1 15 TYR QE 1 31 LEU MD2 4.213 2.126 6.300 3.110 2.123 4.412 0.003 19 0 "[ . 1 . 2]" 1
175 1 16 TYR H 1 25 TRP HZ2 4.265 2.138 6.392 6.441 6.432 6.449 0.057 14 0 "[ . 1 . 2]" 1
176 1 16 TYR HA 1 17 ASN H 3.461 . 4.969 2.077 2.027 2.153 . 0 0 "[ . 1 . 2]" 1
177 1 16 TYR HA 1 23 SER HA 4.077 2.095 6.059 2.281 2.071 2.715 0.024 14 0 "[ . 1 . 2]" 1
178 1 16 TYR QB 1 17 ASN H 4.430 2.176 6.683 3.715 3.636 3.804 . 0 0 "[ . 1 . 2]" 1
179 1 16 TYR QD 1 18 ASN HA 4.426 2.175 6.677 5.109 4.729 5.392 . 0 0 "[ . 1 . 2]" 1
180 1 16 TYR QD 1 23 SER HA 4.404 2.170 6.638 3.372 3.042 3.941 . 0 0 "[ . 1 . 2]" 1
181 1 16 TYR QD 1 23 SER HB2 4.379 2.164 6.593 4.328 3.282 5.327 . 0 0 "[ . 1 . 2]" 1
182 1 16 TYR QE 1 18 ASN HA 4.017 2.081 5.953 3.977 3.572 4.392 . 0 0 "[ . 1 . 2]" 1
183 1 16 TYR QE 1 18 ASN HB3 4.511 2.195 6.827 5.324 4.248 6.257 . 0 0 "[ . 1 . 2]" 1
184 1 16 TYR QE 1 21 LEU HA 4.385 2.166 6.604 2.731 2.160 3.629 0.006 14 0 "[ . 1 . 2]" 1
185 1 16 TYR QE 1 21 LEU HB2 4.747 2.249 7.245 5.071 4.728 5.776 . 0 0 "[ . 1 . 2]" 1
186 1 16 TYR QE 1 21 LEU HB3 4.534 2.200 6.867 3.900 3.665 4.715 . 0 0 "[ . 1 . 2]" 1
187 1 16 TYR QE 1 21 LEU MD1 4.979 2.303 7.656 2.299 2.282 2.377 0.021 16 0 "[ . 1 . 2]" 1
188 1 16 TYR QE 1 21 LEU MD2 4.608 2.217 6.999 3.746 3.677 3.780 . 0 0 "[ . 1 . 2]" 1
189 1 16 TYR QE 1 23 SER HB2 4.720 2.243 7.197 6.111 4.802 7.190 . 0 0 "[ . 1 . 2]" 1
190 1 17 ASN H 1 23 SER HA 4.393 2.168 6.618 3.243 2.859 3.825 . 0 0 "[ . 1 . 2]" 1
191 1 17 ASN HA 1 18 ASN H 3.376 . 4.819 2.193 2.123 2.293 . 0 0 "[ . 1 . 2]" 1
192 1 17 ASN HB2 1 18 ASN H 4.529 2.199 6.860 3.888 3.600 4.089 . 0 0 "[ . 1 . 2]" 1
193 1 17 ASN HB2 1 21 LEU H 4.304 2.147 6.460 5.619 5.370 6.121 . 0 0 "[ . 1 . 2]" 1
194 1 17 ASN HB3 1 18 ASN H 4.517 2.196 6.839 4.144 3.627 4.418 . 0 0 "[ . 1 . 2]" 1
195 1 17 ASN HB3 1 21 LEU H 4.575 2.210 6.941 4.466 4.290 4.727 . 0 0 "[ . 1 . 2]" 1
196 1 17 ASN HD21 1 20 THR MG 4.534 2.200 6.868 6.326 4.887 6.887 0.019 2 0 "[ . 1 . 2]" 1
197 1 18 ASN H 1 19 ARG H 1.750 . 2.250 2.258 2.236 2.277 0.027 3 0 "[ . 1 . 2]" 1
198 1 18 ASN HA 1 19 ARG H 4.058 2.090 6.025 3.318 3.223 3.387 . 0 0 "[ . 1 . 2]" 1
199 1 18 ASN HB2 1 19 ARG H 3.935 2.062 5.808 4.089 3.426 4.363 . 0 0 "[ . 1 . 2]" 1
200 1 18 ASN HB3 1 19 ARG H 3.990 2.075 5.905 3.844 3.336 4.454 . 0 0 "[ . 1 . 2]" 1
201 1 19 ARG H 1 20 THR H 3.556 . 5.137 2.729 2.595 2.846 . 0 0 "[ . 1 . 2]" 1
202 1 19 ARG H 1 20 THR MG 4.705 2.240 7.171 5.369 4.169 6.095 . 0 0 "[ . 1 . 2]" 1
203 1 19 ARG H 1 21 LEU H 4.202 2.124 6.280 3.428 3.313 3.541 . 0 0 "[ . 1 . 2]" 1
204 1 19 ARG H 1 21 LEU MD2 4.873 2.278 7.468 4.365 4.140 4.589 . 0 0 "[ . 1 . 2]" 1
205 1 19 ARG HA 1 20 THR H 4.437 2.178 6.696 3.535 3.471 3.555 . 0 0 "[ . 1 . 2]" 1
206 1 19 ARG HB2 1 20 THR H 3.881 2.050 5.713 2.531 2.286 3.020 . 0 0 "[ . 1 . 2]" 1
207 1 19 ARG HB3 1 20 THR H 4.174 2.117 6.231 3.284 3.107 3.502 . 0 0 "[ . 1 . 2]" 1
208 1 19 ARG HG2 1 20 THR H 4.700 2.238 7.161 4.653 4.306 5.139 . 0 0 "[ . 1 . 2]" 1
209 1 19 ARG HG3 1 20 THR H 4.450 2.181 6.719 4.728 4.370 5.069 . 0 0 "[ . 1 . 2]" 1
210 1 20 THR H 1 21 LEU H 3.408 . 4.876 2.052 1.939 2.102 0.002 14 0 "[ . 1 . 2]" 1
211 1 20 THR HA 1 21 LEU H 4.313 2.149 6.477 3.253 3.224 3.376 . 0 0 "[ . 1 . 2]" 1
212 1 20 THR MG 1 21 LEU H 4.741 2.248 7.234 4.097 3.071 4.425 . 0 0 "[ . 1 . 2]" 1
213 1 21 LEU H 1 22 GLU H 3.868 2.046 5.690 2.647 2.406 3.041 . 0 0 "[ . 1 . 2]" 1
214 1 21 LEU HA 1 22 GLU H 4.222 2.128 6.315 2.651 2.271 2.877 . 0 0 "[ . 1 . 2]" 1
215 1 22 GLU HA 1 23 SER H 3.511 . 5.059 2.179 2.123 2.254 . 0 0 "[ . 1 . 2]" 1
216 1 22 GLU HB2 1 23 SER H 4.149 2.111 6.186 4.170 3.933 4.396 . 0 0 "[ . 1 . 2]" 1
217 1 22 GLU HB3 1 23 SER H 4.344 2.156 6.532 3.173 2.750 3.566 . 0 0 "[ . 1 . 2]" 1
218 1 22 GLU HG2 1 23 SER H 4.384 2.165 6.602 4.447 3.844 4.938 . 0 0 "[ . 1 . 2]" 1
219 1 22 GLU HG3 1 23 SER H 4.299 2.146 6.451 5.132 4.801 5.607 . 0 0 "[ . 1 . 2]" 1
220 1 23 SER HA 1 24 THR H 3.521 . 5.076 2.138 2.084 2.193 . 0 0 "[ . 1 . 2]" 1
221 1 23 SER HB2 1 24 THR H 4.012 2.080 5.944 3.997 3.556 4.526 . 0 0 "[ . 1 . 2]" 1
222 1 24 THR HA 1 25 TRP H 3.265 . 4.623 2.137 2.109 2.189 . 0 0 "[ . 1 . 2]" 1
223 1 24 THR HB 1 25 TRP H 4.439 2.178 6.699 3.754 3.318 4.116 . 0 0 "[ . 1 . 2]" 1
224 1 24 THR MG 1 25 TRP H 4.634 2.223 7.045 3.961 3.762 4.114 . 0 0 "[ . 1 . 2]" 1
225 1 24 THR MG 1 26 GLU H 4.284 2.143 6.426 3.931 3.352 4.324 . 0 0 "[ . 1 . 2]" 1
226 1 24 THR MG 1 28 PRO HG2 4.859 2.275 7.443 4.139 3.309 5.223 . 0 0 "[ . 1 . 2]" 1
227 1 24 THR MG 1 28 PRO HG3 4.635 2.223 7.047 2.926 2.252 3.744 . 0 0 "[ . 1 . 2]" 1
228 1 25 TRP H 1 26 GLU H 3.561 . 5.147 2.107 1.972 2.301 0.004 11 0 "[ . 1 . 2]" 1
229 1 25 TRP HA 1 26 GLU H 4.343 2.156 6.530 3.128 2.965 3.331 . 0 0 "[ . 1 . 2]" 1
230 1 25 TRP HB2 1 26 GLU H 4.515 2.196 6.834 3.662 3.253 3.893 . 0 0 "[ . 1 . 2]" 1
231 1 25 TRP HB3 1 26 GLU H 4.316 2.150 6.482 4.338 4.173 4.415 . 0 0 "[ . 1 . 2]" 1
232 1 26 GLU HA 1 27 LYS H 3.033 . 4.212 2.266 2.188 2.350 . 0 0 "[ . 1 . 2]" 1
233 1 26 GLU HB2 1 27 LYS H 4.060 2.091 6.029 3.902 2.839 4.379 . 0 0 "[ . 1 . 2]" 1
234 1 26 GLU HG2 1 27 LYS H 4.294 2.145 6.443 4.420 2.981 5.299 . 0 0 "[ . 1 . 2]" 1
235 1 27 LYS HA 1 28 PRO HD3 3.579 . 5.178 2.062 1.962 2.593 0.018 6 0 "[ . 1 . 2]" 1
236 1 28 PRO HA 1 29 GLN H 3.219 . 4.541 2.156 2.110 2.244 . 0 0 "[ . 1 . 2]" 1
237 1 28 PRO HA 1 30 GLU H 4.445 2.180 6.710 3.621 3.431 3.917 . 0 0 "[ . 1 . 2]" 1
238 1 28 PRO HA 1 31 LEU H 4.717 2.242 7.191 4.796 4.524 5.199 . 0 0 "[ . 1 . 2]" 1
239 1 28 PRO HB2 1 29 GLN H 4.259 2.137 6.382 3.766 3.350 4.025 . 0 0 "[ . 1 . 2]" 1
240 1 28 PRO HB2 1 30 GLU H 4.307 2.148 6.467 3.209 2.350 3.997 . 0 0 "[ . 1 . 2]" 1
241 1 28 PRO HB3 1 29 GLN H 4.322 2.151 6.493 3.579 3.218 3.914 . 0 0 "[ . 1 . 2]" 1
242 1 28 PRO HB3 1 30 GLU H 4.097 2.099 6.095 3.512 3.138 4.054 . 0 0 "[ . 1 . 2]" 1
243 1 28 PRO HB3 1 31 LEU H 4.282 2.142 6.422 4.336 3.669 5.117 . 0 0 "[ . 1 . 2]" 1
244 1 28 PRO HG2 1 31 LEU H 4.532 2.200 6.864 4.962 3.482 5.690 . 0 0 "[ . 1 . 2]" 1
245 1 29 GLN HA 1 30 GLU H 3.859 2.044 5.674 3.379 3.297 3.471 . 0 0 "[ . 1 . 2]" 1
246 1 29 GLN HA 1 32 LYS H 4.410 2.172 6.649 3.663 2.737 4.959 . 0 0 "[ . 1 . 2]" 1
247 1 29 GLN HB2 1 30 GLU H 4.014 2.080 5.947 4.056 3.228 4.296 . 0 0 "[ . 1 . 2]" 1
248 1 29 GLN HG2 1 31 LEU H 4.513 2.195 6.830 5.312 4.754 6.334 . 0 0 "[ . 1 . 2]" 1
249 1 29 GLN HG2 1 32 LYS H 4.256 2.136 6.376 5.430 4.261 6.381 0.005 7 0 "[ . 1 . 2]" 1
250 1 30 GLU H 1 31 LEU H 3.929 2.060 5.797 2.479 2.229 2.785 . 0 0 "[ . 1 . 2]" 1
251 1 30 GLU HA 1 31 LEU H 4.131 2.107 6.154 3.328 3.067 3.475 . 0 0 "[ . 1 . 2]" 1
252 1 31 LEU H 1 32 LYS H 3.560 . 5.146 2.360 1.966 3.566 0.009 3 0 "[ . 1 . 2]" 1
253 1 31 LEU HA 1 32 LYS H 3.753 2.020 5.486 3.312 2.306 3.566 . 0 0 "[ . 1 . 2]" 1
254 1 31 LEU HG 1 32 LYS H 4.573 2.209 6.937 4.567 3.009 5.270 . 0 0 "[ . 1 . 2]" 1
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