NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513710 |
2lax   |
17539 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lax
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 246
_Distance_constraint_stats_list.Viol_count 310
_Distance_constraint_stats_list.Viol_total 90.142
_Distance_constraint_stats_list.Viol_max 0.424
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0145
_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 5 ASP 1.986 0.424 20 0 "[ . 1 . 2]"
1 6 VAL 2.232 0.424 20 0 "[ . 1 . 2]"
1 7 PRO 0.132 0.028 18 0 "[ . 1 . 2]"
1 8 LEU 0.093 0.011 18 0 "[ . 1 . 2]"
1 9 PRO 0.419 0.020 4 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TRP 0.639 0.020 4 0 "[ . 1 . 2]"
1 13 GLU 0.012 0.006 9 0 "[ . 1 . 2]"
1 14 MET 0.107 0.019 7 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.020 0.007 16 0 "[ . 1 . 2]"
1 17 THR 0.154 0.013 20 0 "[ . 1 . 2]"
1 18 SER 0.075 0.013 19 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 0.040 0.007 20 0 "[ . 1 . 2]"
1 21 GLN 0.040 0.007 20 0 "[ . 1 . 2]"
1 22 ARG 0.271 0.023 18 0 "[ . 1 . 2]"
1 23 TYR 0.302 0.023 18 0 "[ . 1 . 2]"
1 24 PHE 0.378 0.019 7 0 "[ . 1 . 2]"
1 25 LEU 0.442 0.031 7 0 "[ . 1 . 2]"
1 26 ASN 0.358 0.028 10 0 "[ . 1 . 2]"
1 27 HIS 0.049 0.031 7 0 "[ . 1 . 2]"
1 28 ILE 0.053 0.015 3 0 "[ . 1 . 2]"
1 29 ASP 0.101 0.015 3 0 "[ . 1 . 2]"
1 30 GLN 0.014 0.009 3 0 "[ . 1 . 2]"
1 31 THR 0.060 0.016 8 0 "[ . 1 . 2]"
1 32 THR 0.006 0.003 18 0 "[ . 1 . 2]"
1 33 THR 0.209 0.017 10 0 "[ . 1 . 2]"
1 34 TRP 0.266 0.017 10 0 "[ . 1 . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASP 0.084 0.016 17 0 "[ . 1 . 2]"
1 37 PRO 0.214 0.017 7 0 "[ . 1 . 2]"
1 38 ARG 0.237 0.022 8 0 "[ . 1 . 2]"
1 39 LYS 0.019 0.010 20 0 "[ . 1 . 2]"
1 40 ALA 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 5 ASP H 1 6 VAL H 4.231 2.130 6.004 2.641 1.706 3.591 0.424 20 0 "[ . 1 . 2]" 1
2 1 5 ASP HA 1 6 VAL H 4.235 2.131 6.339 3.476 3.337 3.582 . 0 0 "[ . 1 . 2]" 1
3 1 5 ASP HB2 1 6 VAL H 4.703 2.239 7.166 3.778 2.698 4.260 . 0 0 "[ . 1 . 2]" 1
4 1 5 ASP HB3 1 6 VAL H 4.641 2.225 7.057 3.871 2.556 4.419 . 0 0 "[ . 1 . 2]" 1
5 1 6 VAL HA 1 7 PRO HD2 3.777 2.026 5.529 3.980 3.713 4.345 . 0 0 "[ . 1 . 2]" 1
6 1 6 VAL HA 1 7 PRO HD3 3.528 . 5.088 4.121 3.770 4.481 . 0 0 "[ . 1 . 2]" 1
7 1 6 VAL MG1 1 7 PRO HD2 4.396 2.168 6.623 3.939 2.695 4.754 . 0 0 "[ . 1 . 2]" 1
8 1 6 VAL MG1 1 7 PRO HD3 4.086 2.097 6.076 3.132 2.083 4.187 0.014 6 0 "[ . 1 . 2]" 1
9 1 6 VAL MG2 1 7 PRO HD2 4.350 2.158 6.542 3.866 2.914 4.944 . 0 0 "[ . 1 . 2]" 1
10 1 6 VAL MG2 1 7 PRO HD3 4.124 2.105 6.142 3.240 2.078 4.202 0.028 18 0 "[ . 1 . 2]" 1
11 1 6 VAL MG2 1 38 ARG HD2 4.498 2.192 6.804 6.226 4.259 6.819 0.015 3 0 "[ . 1 . 2]" 1
12 1 6 VAL MG2 1 38 ARG HD3 4.360 2.160 6.560 6.285 5.438 6.582 0.022 8 0 "[ . 1 . 2]" 1
13 1 7 PRO HA 1 8 LEU H 3.260 . 4.613 3.429 3.357 3.582 . 0 0 "[ . 1 . 2]" 1
14 1 7 PRO HB2 1 8 LEU H 4.600 2.215 6.985 3.445 2.411 3.897 . 0 0 "[ . 1 . 2]" 1
15 1 7 PRO HB3 1 8 LEU H 3.712 2.011 5.414 4.333 3.823 4.446 . 0 0 "[ . 1 . 2]" 1
16 1 7 PRO HG2 1 8 LEU H 4.019 2.081 5.957 3.568 2.745 4.640 . 0 0 "[ . 1 . 2]" 1
17 1 8 LEU HA 1 9 PRO HD2 3.751 2.020 5.483 2.420 2.172 2.532 . 0 0 "[ . 1 . 2]" 1
18 1 8 LEU HA 1 9 PRO HD3 3.893 2.052 5.733 2.063 2.041 2.176 0.011 18 0 "[ . 1 . 2]" 1
19 1 8 LEU MD1 1 9 PRO HD2 4.904 2.286 7.523 3.015 2.284 4.896 0.002 8 0 "[ . 1 . 2]" 1
20 1 8 LEU MD1 1 9 PRO HD3 4.774 2.256 7.293 3.928 3.528 5.424 . 0 0 "[ . 1 . 2]" 1
21 1 8 LEU MD1 1 12 TRP HB2 4.652 2.227 7.077 3.786 2.314 5.776 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU MD1 1 12 TRP HB3 4.573 2.209 6.937 4.900 3.026 6.595 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU MD1 1 24 PHE QD 4.458 2.183 6.733 5.481 4.130 6.129 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU MD1 1 24 PHE QE 4.470 2.185 6.755 5.283 4.573 5.782 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU MD1 1 24 PHE HZ 4.751 2.250 7.251 6.059 5.318 6.734 . 0 0 "[ . 1 . 2]" 1
26 1 8 LEU MD2 1 9 PRO HD2 4.440 2.178 6.702 2.599 2.176 3.346 0.002 17 0 "[ . 1 . 2]" 1
27 1 8 LEU MD2 1 9 PRO HD3 4.433 2.177 6.689 3.236 3.036 3.656 . 0 0 "[ . 1 . 2]" 1
28 1 8 LEU MD2 1 12 TRP HB2 4.666 2.231 7.102 4.497 3.085 5.443 . 0 0 "[ . 1 . 2]" 1
29 1 8 LEU MD2 1 12 TRP HB3 4.550 2.204 6.896 5.252 4.059 6.274 . 0 0 "[ . 1 . 2]" 1
30 1 8 LEU MD2 1 24 PHE QD 4.375 2.163 6.587 4.821 3.327 5.344 . 0 0 "[ . 1 . 2]" 1
31 1 8 LEU MD2 1 24 PHE QE 4.229 2.130 6.328 4.123 3.135 4.517 . 0 0 "[ . 1 . 2]" 1
32 1 8 LEU MD2 1 24 PHE HZ 4.673 2.232 7.114 4.410 3.529 5.103 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU MD2 1 38 ARG HD2 4.410 2.172 6.648 5.196 3.562 6.552 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU MD2 1 38 ARG HD3 4.549 2.204 6.895 4.655 2.588 6.335 . 0 0 "[ . 1 . 2]" 1
35 1 9 PRO HA 1 10 ALA H 3.245 . 4.588 2.223 2.168 2.293 . 0 0 "[ . 1 . 2]" 1
36 1 9 PRO HB2 1 10 ALA H 4.991 2.306 7.676 3.682 3.514 3.824 . 0 0 "[ . 1 . 2]" 1
37 1 9 PRO HB2 1 12 TRP HE1 5.190 2.352 8.028 3.292 3.087 3.724 . 0 0 "[ . 1 . 2]" 1
38 1 9 PRO HB2 1 12 TRP HE3 3.529 . 5.090 4.989 4.607 5.098 0.008 2 0 "[ . 1 . 2]" 1
39 1 9 PRO HB2 1 12 TRP HH2 4.319 2.151 6.488 6.501 6.492 6.508 0.020 4 0 "[ . 1 . 2]" 1
40 1 9 PRO HB2 1 12 TRP HZ2 4.462 2.183 6.740 5.179 5.088 5.423 . 0 0 "[ . 1 . 2]" 1
41 1 9 PRO HB3 1 12 TRP HB2 4.194 2.122 6.267 4.479 3.921 4.688 . 0 0 "[ . 1 . 2]" 1
42 1 9 PRO HB3 1 12 TRP HB3 4.268 2.139 6.398 5.677 5.065 5.927 . 0 0 "[ . 1 . 2]" 1
43 1 9 PRO HD2 1 12 TRP HD1 4.379 2.164 6.594 5.014 4.521 5.684 . 0 0 "[ . 1 . 2]" 1
44 1 9 PRO HD2 1 37 PRO HB2 4.497 2.192 6.803 4.918 3.531 5.840 . 0 0 "[ . 1 . 2]" 1
45 1 9 PRO HD2 1 37 PRO HB3 4.723 2.244 7.202 5.776 4.558 6.721 . 0 0 "[ . 1 . 2]" 1
46 1 9 PRO HD2 1 37 PRO HG2 4.585 2.212 6.958 3.436 2.201 4.064 0.011 8 0 "[ . 1 . 2]" 1
47 1 9 PRO HD2 1 37 PRO HG3 4.649 2.227 7.072 4.313 3.168 5.406 . 0 0 "[ . 1 . 2]" 1
48 1 9 PRO HD3 1 12 TRP HD1 4.182 2.119 6.245 6.057 5.765 6.252 0.006 4 0 "[ . 1 . 2]" 1
49 1 9 PRO HD3 1 37 PRO HB2 4.627 2.222 7.032 4.708 3.418 5.673 . 0 0 "[ . 1 . 2]" 1
50 1 9 PRO HD3 1 37 PRO HB3 4.670 2.232 7.109 5.977 4.539 6.818 . 0 0 "[ . 1 . 2]" 1
51 1 9 PRO HD3 1 37 PRO HG3 4.598 2.215 6.980 5.045 4.380 6.029 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HG2 1 10 ALA H 4.163 2.114 6.211 5.516 5.132 5.622 . 0 0 "[ . 1 . 2]" 1
53 1 9 PRO HG2 1 12 TRP HD1 3.405 . 4.871 4.255 3.876 4.551 . 0 0 "[ . 1 . 2]" 1
54 1 9 PRO HG2 1 12 TRP HE1 4.649 2.227 7.071 4.304 3.673 4.910 . 0 0 "[ . 1 . 2]" 1
55 1 9 PRO HG2 1 12 TRP HH2 4.296 2.145 6.447 5.807 5.392 6.453 0.006 15 0 "[ . 1 . 2]" 1
56 1 9 PRO HG2 1 12 TRP HZ2 4.727 2.245 7.210 5.015 4.366 5.912 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA H 1 11 GLY H 4.589 2.213 6.965 2.399 2.283 2.699 . 0 0 "[ . 1 . 2]" 1
58 1 10 ALA HA 1 11 GLY H 3.668 2.000 5.336 3.379 3.150 3.512 . 0 0 "[ . 1 . 2]" 1
59 1 10 ALA MB 1 11 GLY H 4.395 2.168 6.622 3.105 2.774 3.472 . 0 0 "[ . 1 . 2]" 1
60 1 10 ALA MB 1 12 TRP H 4.774 2.255 7.292 4.231 4.105 4.419 . 0 0 "[ . 1 . 2]" 1
61 1 11 GLY H 1 12 TRP H 4.275 2.140 6.303 2.533 2.284 2.687 . 0 0 "[ . 1 . 2]" 1
62 1 11 GLY HA2 1 12 TRP H 4.307 2.148 6.466 3.138 3.062 3.213 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLY HA2 1 28 ILE MG 4.679 2.234 6.992 4.564 3.100 5.715 . 0 0 "[ . 1 . 2]" 1
64 1 11 GLY HA3 1 12 TRP H 4.325 2.152 6.498 3.359 3.302 3.432 . 0 0 "[ . 1 . 2]" 1
65 1 11 GLY HA3 1 28 ILE MG 4.322 2.232 6.493 4.216 2.599 5.058 . 0 0 "[ . 1 . 2]" 1
66 1 12 TRP H 1 13 GLU H 4.666 2.231 7.101 4.403 4.338 4.451 . 0 0 "[ . 1 . 2]" 1
67 1 12 TRP HA 1 13 GLU H 3.905 2.055 5.754 2.202 2.111 2.622 . 0 0 "[ . 1 . 2]" 1
68 1 12 TRP HA 1 27 HIS H 4.494 2.191 6.798 2.979 2.622 3.387 . 0 0 "[ . 1 . 2]" 1
69 1 12 TRP HB2 1 13 GLU H 4.469 2.185 6.754 3.974 3.238 4.184 . 0 0 "[ . 1 . 2]" 1
70 1 12 TRP HB3 1 13 GLU H 4.256 2.136 6.377 2.977 2.130 3.282 0.006 9 0 "[ . 1 . 2]" 1
71 1 12 TRP HD1 1 13 GLU H 5.115 2.334 7.896 5.581 5.457 5.720 . 0 0 "[ . 1 . 2]" 1
72 1 12 TRP HD1 1 37 PRO HB2 4.598 2.215 6.981 6.515 6.112 6.983 0.002 1 0 "[ . 1 . 2]" 1
73 1 12 TRP HD1 1 37 PRO HB3 4.769 2.254 7.283 6.462 6.007 6.889 . 0 0 "[ . 1 . 2]" 1
74 1 12 TRP HD1 1 37 PRO HG2 4.120 2.105 6.135 6.130 6.012 6.152 0.017 7 0 "[ . 1 . 2]" 1
75 1 12 TRP HE1 1 26 ASN HD21 4.884 2.281 7.486 6.018 4.721 6.982 . 0 0 "[ . 1 . 2]" 1
76 1 12 TRP HE3 1 24 PHE HB2 4.090 2.098 6.082 2.339 2.094 2.844 0.004 20 0 "[ . 1 . 2]" 1
77 1 12 TRP HE3 1 24 PHE HB3 4.086 2.097 6.076 2.090 2.084 2.096 0.013 11 0 "[ . 1 . 2]" 1
78 1 12 TRP HH2 1 26 ASN HB3 4.763 2.253 7.273 6.249 5.558 6.650 . 0 0 "[ . 1 . 2]" 1
79 1 12 TRP HH2 1 37 PRO HB2 4.614 2.219 7.010 4.493 3.925 5.474 . 0 0 "[ . 1 . 2]" 1
80 1 12 TRP HZ2 1 26 ASN HB3 4.666 2.231 7.101 5.634 5.017 6.344 . 0 0 "[ . 1 . 2]" 1
81 1 12 TRP HZ2 1 31 THR MG 5.054 2.320 7.788 6.576 5.638 7.791 0.003 12 0 "[ . 1 . 2]" 1
82 1 12 TRP HZ2 1 37 PRO HB2 4.542 2.202 6.881 4.410 3.729 5.832 . 0 0 "[ . 1 . 2]" 1
83 1 12 TRP HZ2 1 37 PRO HB3 4.742 2.248 7.235 3.440 3.028 4.109 . 0 0 "[ . 1 . 2]" 1
84 1 12 TRP HZ2 1 37 PRO HG2 4.783 2.258 7.309 5.455 5.131 6.008 . 0 0 "[ . 1 . 2]" 1
85 1 12 TRP HZ2 1 37 PRO HG3 4.654 2.228 7.081 4.310 3.994 4.724 . 0 0 "[ . 1 . 2]" 1
86 1 12 TRP HZ3 1 24 PHE HB2 4.705 2.240 7.169 3.149 2.949 3.381 . 0 0 "[ . 1 . 2]" 1
87 1 12 TRP HZ3 1 24 PHE HB3 4.557 2.206 6.909 4.086 3.812 4.254 . 0 0 "[ . 1 . 2]" 1
88 1 12 TRP HZ3 1 26 ASN HB3 4.665 2.230 7.100 6.518 5.889 7.039 . 0 0 "[ . 1 . 2]" 1
89 1 12 TRP HZ3 1 31 THR MG 4.711 2.241 7.182 5.905 4.918 7.197 0.016 8 0 "[ . 1 . 2]" 1
90 1 13 GLU H 1 14 MET H 5.115 2.334 7.896 4.488 4.290 4.541 . 0 0 "[ . 1 . 2]" 1
91 1 13 GLU H 1 15 ALA H 5.562 2.437 8.686 5.636 5.239 5.971 . 0 0 "[ . 1 . 2]" 1
92 1 13 GLU H 1 15 ALA MB 5.577 2.441 8.714 5.889 5.627 6.150 . 0 0 "[ . 1 . 2]" 1
93 1 13 GLU H 1 24 PHE HA 4.845 2.272 7.417 4.110 3.723 4.384 . 0 0 "[ . 1 . 2]" 1
94 1 13 GLU H 1 26 ASN HA 4.645 2.226 7.064 3.967 3.797 4.345 . 0 0 "[ . 1 . 2]" 1
95 1 13 GLU H 1 27 HIS H 4.875 2.279 7.472 3.985 3.415 4.746 . 0 0 "[ . 1 . 2]" 1
96 1 13 GLU HA 1 14 MET H 3.899 2.054 5.745 2.197 2.161 2.233 . 0 0 "[ . 1 . 2]" 1
97 1 13 GLU HB2 1 14 MET H 4.656 2.228 7.084 4.222 4.046 4.306 . 0 0 "[ . 1 . 2]" 1
98 1 13 GLU HB2 1 15 ALA MB 5.018 2.312 7.724 5.585 5.247 5.890 . 0 0 "[ . 1 . 2]" 1
99 1 13 GLU HB2 1 25 LEU MD1 5.236 2.362 8.111 3.530 2.831 4.173 . 0 0 "[ . 1 . 2]" 1
100 1 13 GLU HB3 1 14 MET H 4.117 2.104 6.131 4.113 3.976 4.215 . 0 0 "[ . 1 . 2]" 1
101 1 13 GLU HB3 1 15 ALA MB 5.023 2.313 7.732 4.316 4.037 4.683 . 0 0 "[ . 1 . 2]" 1
102 1 13 GLU HB3 1 25 LEU MD1 4.792 2.260 7.324 3.195 2.472 3.574 . 0 0 "[ . 1 . 2]" 1
103 1 13 GLU HG2 1 14 MET H 4.673 2.232 7.113 4.034 3.101 4.555 . 0 0 "[ . 1 . 2]" 1
104 1 13 GLU HG2 1 15 ALA MB 4.970 2.301 7.639 3.968 2.835 4.765 . 0 0 "[ . 1 . 2]" 1
105 1 13 GLU HG3 1 14 MET H 4.439 2.178 6.699 2.865 2.643 3.085 . 0 0 "[ . 1 . 2]" 1
106 1 14 MET HA 1 15 ALA H 3.783 2.027 5.538 2.221 2.168 2.290 . 0 0 "[ . 1 . 2]" 1
107 1 14 MET HA 1 24 PHE HA 5.298 2.377 8.086 3.504 3.166 3.748 . 0 0 "[ . 1 . 2]" 1
108 1 14 MET HA 1 24 PHE QD 4.787 2.259 7.315 2.268 2.239 2.389 0.019 7 0 "[ . 1 . 2]" 1
109 1 14 MET HA 1 24 PHE QE 4.989 2.305 7.674 2.959 2.643 3.294 . 0 0 "[ . 1 . 2]" 1
110 1 14 MET HB2 1 15 ALA H 4.123 2.105 6.141 4.409 4.343 4.481 . 0 0 "[ . 1 . 2]" 1
111 1 14 MET HB2 1 24 PHE QD 4.452 2.181 6.552 5.202 5.136 5.271 . 0 0 "[ . 1 . 2]" 1
112 1 14 MET HB2 1 24 PHE QE 4.198 2.123 6.273 4.989 4.850 5.112 . 0 0 "[ . 1 . 2]" 1
113 1 14 MET HB2 1 25 LEU H 4.712 2.241 7.182 6.912 6.587 7.115 . 0 0 "[ . 1 . 2]" 1
114 1 14 MET HB3 1 15 ALA H 4.132 2.107 6.157 3.853 3.696 4.017 . 0 0 "[ . 1 . 2]" 1
115 1 14 MET HB3 1 24 PHE QE 4.516 2.196 6.836 3.498 3.462 3.511 . 0 0 "[ . 1 . 2]" 1
116 1 14 MET HB3 1 25 LEU H 5.115 2.334 7.896 6.898 6.503 7.167 . 0 0 "[ . 1 . 2]" 1
117 1 15 ALA H 1 24 PHE HA 4.503 2.193 6.812 3.040 2.706 3.412 . 0 0 "[ . 1 . 2]" 1
118 1 15 ALA HA 1 16 LYS H 3.400 . 4.861 2.190 2.154 2.214 . 0 0 "[ . 1 . 2]" 1
119 1 15 ALA MB 1 16 LYS H 4.016 2.081 5.951 3.540 3.495 3.562 . 0 0 "[ . 1 . 2]" 1
120 1 15 ALA MB 1 23 TYR QD 4.725 2.244 7.206 2.967 2.789 3.087 . 0 0 "[ . 1 . 2]" 1
121 1 15 ALA MB 1 23 TYR QE 4.472 2.186 6.758 2.657 2.499 2.772 . 0 0 "[ . 1 . 2]" 1
122 1 16 LYS H 1 17 THR H 4.739 2.247 7.104 4.227 4.082 4.346 . 0 0 "[ . 1 . 2]" 1
123 1 16 LYS HA 1 17 THR H 3.985 2.073 5.896 2.179 2.157 2.211 . 0 0 "[ . 1 . 2]" 1
124 1 16 LYS HA 1 21 GLN H 5.023 2.313 7.732 5.122 4.815 5.647 . 0 0 "[ . 1 . 2]" 1
125 1 16 LYS HA 1 23 TYR H 4.569 2.208 6.930 4.061 3.690 4.418 . 0 0 "[ . 1 . 2]" 1
126 1 16 LYS HA 1 23 TYR QD 4.508 2.194 6.821 5.477 4.789 5.945 . 0 0 "[ . 1 . 2]" 1
127 1 16 LYS HA 1 23 TYR QE 4.675 2.233 7.118 5.651 4.880 6.235 . 0 0 "[ . 1 . 2]" 1
128 1 16 LYS HB2 1 24 PHE QE 4.528 2.199 6.857 6.305 5.868 6.723 . 0 0 "[ . 1 . 2]" 1
129 1 16 LYS HD2 1 17 THR H 4.619 2.220 7.019 6.061 5.790 6.286 . 0 0 "[ . 1 . 2]" 1
130 1 16 LYS HD3 1 17 THR H 4.607 2.217 6.998 6.914 6.781 7.005 0.007 16 0 "[ . 1 . 2]" 1
131 1 16 LYS HG2 1 17 THR H 4.304 2.147 6.460 4.763 4.651 4.861 . 0 0 "[ . 1 . 2]" 1
132 1 16 LYS HG2 1 24 PHE QE 4.431 2.176 6.685 3.648 3.076 4.201 . 0 0 "[ . 1 . 2]" 1
133 1 17 THR H 1 20 GLY H 4.750 2.250 7.250 4.470 4.324 4.735 . 0 0 "[ . 1 . 2]" 1
134 1 17 THR H 1 21 GLN H 4.382 2.165 6.495 3.374 3.122 3.891 . 0 0 "[ . 1 . 2]" 1
135 1 17 THR H 1 22 ARG HA 4.599 2.215 6.983 3.404 3.105 3.681 . 0 0 "[ . 1 . 2]" 1
136 1 17 THR H 1 23 TYR QD 4.490 2.190 6.790 5.013 4.435 5.547 . 0 0 "[ . 1 . 2]" 1
137 1 17 THR HA 1 18 SER H 4.585 2.212 6.958 2.216 2.199 2.248 0.013 19 0 "[ . 1 . 2]" 1
138 1 17 THR MG 1 18 SER H 4.677 2.233 7.121 3.583 2.417 4.117 . 0 0 "[ . 1 . 2]" 1
139 1 17 THR MG 1 20 GLY H 4.678 2.233 7.122 4.709 3.359 5.290 . 0 0 "[ . 1 . 2]" 1
140 1 17 THR MG 1 21 GLN H 4.570 2.208 6.931 4.114 3.274 4.675 . 0 0 "[ . 1 . 2]" 1
141 1 17 THR MG 1 23 TYR QD 4.301 2.146 6.455 4.347 3.807 5.074 . 0 0 "[ . 1 . 2]" 1
142 1 17 THR MG 1 23 TYR QE 4.383 2.165 6.601 2.952 2.326 3.891 . 0 0 "[ . 1 . 2]" 1
143 1 17 THR MG 1 34 TRP HH2 3.980 2.072 5.888 5.487 5.026 5.709 . 0 0 "[ . 1 . 2]" 1
144 1 17 THR MG 1 34 TRP HZ2 4.695 2.237 7.153 6.944 6.481 7.166 0.013 20 0 "[ . 1 . 2]" 1
145 1 17 THR MG 1 34 TRP HZ3 4.109 2.102 6.115 6.040 5.716 6.126 0.011 4 0 "[ . 1 . 2]" 1
146 1 18 SER HA 1 19 SER H 4.508 2.194 6.822 3.401 3.381 3.437 . 0 0 "[ . 1 . 2]" 1
147 1 20 GLY H 1 21 GLN H 4.133 2.108 6.022 2.127 2.101 2.214 0.007 20 0 "[ . 1 . 2]" 1
148 1 20 GLY HA2 1 21 GLN H 4.361 2.160 6.562 2.959 2.806 3.140 . 0 0 "[ . 1 . 2]" 1
149 1 20 GLY HA3 1 21 GLN H 4.357 2.159 6.555 3.490 3.374 3.535 . 0 0 "[ . 1 . 2]" 1
150 1 21 GLN H 1 22 ARG H 4.706 2.309 7.172 4.219 3.990 4.405 . 0 0 "[ . 1 . 2]" 1
151 1 21 GLN HA 1 22 ARG H 3.730 2.014 5.444 2.129 2.103 2.176 . 0 0 "[ . 1 . 2]" 1
152 1 21 GLN HB2 1 22 ARG H 4.788 2.259 7.318 4.316 4.087 4.428 . 0 0 "[ . 1 . 2]" 1
153 1 21 GLN HG2 1 22 ARG H 4.653 2.228 7.079 4.640 4.262 5.347 . 0 0 "[ . 1 . 2]" 1
154 1 22 ARG HA 1 23 TYR H 4.652 2.227 7.077 2.214 2.204 2.222 0.023 18 0 "[ . 1 . 2]" 1
155 1 22 ARG HB2 1 23 TYR H 3.936 2.062 5.809 3.842 3.590 3.996 . 0 0 "[ . 1 . 2]" 1
156 1 22 ARG HG2 1 23 TYR H 4.582 2.211 6.952 5.259 5.162 5.409 . 0 0 "[ . 1 . 2]" 1
157 1 23 TYR HA 1 24 PHE H 4.068 2.093 6.044 2.209 2.108 2.274 . 0 0 "[ . 1 . 2]" 1
158 1 23 TYR HB2 1 24 PHE H 4.338 2.155 6.522 2.974 2.669 3.341 . 0 0 "[ . 1 . 2]" 1
159 1 23 TYR HB3 1 24 PHE H 4.135 2.108 6.162 4.004 3.863 4.237 . 0 0 "[ . 1 . 2]" 1
160 1 23 TYR QD 1 24 PHE H 4.381 2.165 6.598 4.052 3.503 4.424 . 0 0 "[ . 1 . 2]" 1
161 1 23 TYR QD 1 25 LEU HB2 4.603 2.216 6.990 5.447 4.948 5.912 . 0 0 "[ . 1 . 2]" 1
162 1 23 TYR QD 1 25 LEU MD1 4.791 2.259 7.322 5.003 4.395 5.300 . 0 0 "[ . 1 . 2]" 1
163 1 23 TYR QD 1 25 LEU MD2 4.724 2.244 7.204 3.291 2.746 3.725 . 0 0 "[ . 1 . 2]" 1
164 1 23 TYR QD 1 25 LEU HG 3.997 2.076 5.918 3.851 3.375 4.251 . 0 0 "[ . 1 . 2]" 1
165 1 23 TYR QD 1 33 THR H 4.490 2.190 6.790 4.344 3.776 4.877 . 0 0 "[ . 1 . 2]" 1
166 1 23 TYR QE 1 25 LEU HB2 4.404 2.170 6.638 5.778 4.728 6.420 . 0 0 "[ . 1 . 2]" 1
167 1 23 TYR QE 1 25 LEU HB3 4.611 2.218 7.003 6.568 5.685 7.014 0.010 8 0 "[ . 1 . 2]" 1
168 1 23 TYR QE 1 25 LEU MD1 4.506 2.194 6.819 4.412 3.769 4.929 . 0 0 "[ . 1 . 2]" 1
169 1 23 TYR QE 1 25 LEU MD2 4.557 2.206 6.909 3.705 2.848 4.392 . 0 0 "[ . 1 . 2]" 1
170 1 23 TYR QE 1 25 LEU HG 3.946 2.065 5.828 3.747 2.761 4.303 . 0 0 "[ . 1 . 2]" 1
171 1 24 PHE H 1 25 LEU H 4.821 2.317 7.376 4.417 4.317 4.490 . 0 0 "[ . 1 . 2]" 1
172 1 24 PHE HA 1 25 LEU H 4.080 2.095 6.064 2.142 2.102 2.175 . 0 0 "[ . 1 . 2]" 1
173 1 24 PHE HB2 1 25 LEU H 4.628 2.222 7.035 4.123 4.049 4.249 . 0 0 "[ . 1 . 2]" 1
174 1 24 PHE HB3 1 25 LEU H 4.715 2.242 7.188 3.173 3.029 3.363 . 0 0 "[ . 1 . 2]" 1
175 1 24 PHE QD 1 36 ASP HA 4.368 2.162 6.573 2.857 2.345 3.607 . 0 0 "[ . 1 . 2]" 1
176 1 24 PHE QD 1 37 PRO HB2 4.727 2.245 7.210 5.587 4.818 5.886 . 0 0 "[ . 1 . 2]" 1
177 1 24 PHE QD 1 38 ARG HD3 4.475 2.187 6.764 6.605 5.652 6.783 0.019 11 0 "[ . 1 . 2]" 1
178 1 24 PHE QE 1 36 ASP HA 4.143 2.110 6.177 2.558 2.099 3.624 0.011 1 0 "[ . 1 . 2]" 1
179 1 24 PHE QE 1 37 PRO HB2 4.770 2.255 7.286 6.231 5.502 6.836 . 0 0 "[ . 1 . 2]" 1
180 1 24 PHE QE 1 38 ARG HD2 4.745 2.249 7.242 6.380 4.496 6.995 . 0 0 "[ . 1 . 2]" 1
181 1 24 PHE QE 1 38 ARG HD3 4.222 2.128 6.316 5.800 4.797 6.320 0.003 6 0 "[ . 1 . 2]" 1
182 1 25 LEU H 1 26 ASN H 5.074 2.325 7.347 4.553 4.489 4.589 . 0 0 "[ . 1 . 2]" 1
183 1 25 LEU HA 1 26 ASN H 4.918 2.289 7.547 2.271 2.261 2.283 0.028 10 0 "[ . 1 . 2]" 1
184 1 25 LEU HA 1 32 THR HA 5.110 2.333 7.886 2.829 2.330 3.257 0.003 18 0 "[ . 1 . 2]" 1
185 1 25 LEU HB2 1 27 HIS HD1 4.316 2.150 6.481 5.964 5.327 6.484 0.003 14 0 "[ . 1 . 2]" 1
186 1 25 LEU HB2 1 27 HIS HE1 4.499 2.192 6.807 5.491 4.611 6.204 . 0 0 "[ . 1 . 2]" 1
187 1 25 LEU HB3 1 26 ASN H 4.325 2.152 6.497 3.294 3.064 3.521 . 0 0 "[ . 1 . 2]" 1
188 1 25 LEU MD1 1 26 ASN H 4.605 2.216 6.993 4.524 4.325 4.717 . 0 0 "[ . 1 . 2]" 1
189 1 25 LEU MD1 1 27 HIS HD1 4.664 2.230 7.097 4.282 3.309 5.265 . 0 0 "[ . 1 . 2]" 1
190 1 25 LEU MD1 1 27 HIS HE1 4.292 2.144 6.440 3.707 2.666 4.439 . 0 0 "[ . 1 . 2]" 1
191 1 25 LEU MD2 1 26 ASN H 4.654 2.228 7.080 3.167 2.989 3.501 . 0 0 "[ . 1 . 2]" 1
192 1 25 LEU MD2 1 27 HIS HD1 4.738 2.247 7.229 6.327 5.331 7.230 0.002 7 0 "[ . 1 . 2]" 1
193 1 25 LEU MD2 1 27 HIS HE1 4.444 2.180 6.709 6.197 5.247 6.740 0.031 7 0 "[ . 1 . 2]" 1
194 1 25 LEU HG 1 26 ASN H 4.257 2.136 6.378 5.184 5.050 5.316 . 0 0 "[ . 1 . 2]" 1
195 1 25 LEU HG 1 27 HIS HE1 4.545 2.203 6.888 6.324 5.210 6.893 0.005 11 0 "[ . 1 . 2]" 1
196 1 26 ASN H 1 31 THR H 4.584 2.212 6.956 3.139 2.505 3.553 . 0 0 "[ . 1 . 2]" 1
197 1 26 ASN H 1 32 THR HA 4.466 2.185 6.748 3.698 3.023 4.335 . 0 0 "[ . 1 . 2]" 1
198 1 26 ASN HA 1 27 HIS H 4.030 2.084 5.976 2.183 2.140 2.230 . 0 0 "[ . 1 . 2]" 1
199 1 26 ASN HB2 1 27 HIS H 4.740 2.248 7.232 4.422 4.309 4.554 . 0 0 "[ . 1 . 2]" 1
200 1 26 ASN HB2 1 31 THR H 4.433 2.177 6.689 2.401 2.195 2.690 . 0 0 "[ . 1 . 2]" 1
201 1 26 ASN HB3 1 27 HIS H 4.860 2.275 7.445 3.760 3.605 3.965 . 0 0 "[ . 1 . 2]" 1
202 1 27 HIS H 1 28 ILE H 4.291 2.144 6.225 2.579 2.469 2.677 . 0 0 "[ . 1 . 2]" 1
203 1 27 HIS H 1 29 ASP H 4.746 2.249 7.242 4.341 4.019 4.872 . 0 0 "[ . 1 . 2]" 1
204 1 27 HIS HA 1 28 ILE H 4.427 2.175 6.678 3.331 3.224 3.487 . 0 0 "[ . 1 . 2]" 1
205 1 27 HIS HB2 1 28 ILE H 4.495 2.191 6.799 3.485 2.971 3.723 . 0 0 "[ . 1 . 2]" 1
206 1 28 ILE H 1 29 ASP H 4.110 2.104 6.117 2.317 2.225 2.583 . 0 0 "[ . 1 . 2]" 1
207 1 28 ILE H 1 30 GLN H 4.547 2.203 6.741 3.423 3.167 3.649 . 0 0 "[ . 1 . 2]" 1
208 1 28 ILE H 1 31 THR H 4.718 2.243 7.193 4.966 4.609 5.426 . 0 0 "[ . 1 . 2]" 1
209 1 28 ILE HA 1 29 ASP H 4.276 2.141 6.412 3.507 3.426 3.555 . 0 0 "[ . 1 . 2]" 1
210 1 28 ILE HB 1 29 ASP H 3.470 . 4.986 3.139 2.036 3.830 . 0 0 "[ . 1 . 2]" 1
211 1 28 ILE MD 1 29 ASP H 4.888 2.282 7.494 2.866 2.267 3.757 0.015 3 0 "[ . 1 . 2]" 1
212 1 28 ILE MG 1 29 ASP H 4.441 2.179 5.825 4.064 3.655 4.350 . 0 0 "[ . 1 . 2]" 1
213 1 29 ASP H 1 30 GLN H 4.078 2.095 6.061 2.185 2.086 2.449 0.009 3 0 "[ . 1 . 2]" 1
214 1 29 ASP H 1 31 THR H 4.488 2.190 6.787 3.576 3.267 4.534 . 0 0 "[ . 1 . 2]" 1
215 1 29 ASP HA 1 30 GLN H 4.307 2.148 6.467 3.376 3.356 3.407 . 0 0 "[ . 1 . 2]" 1
216 1 29 ASP HB2 1 30 GLN H 4.503 2.193 6.813 3.912 3.161 4.269 . 0 0 "[ . 1 . 2]" 1
217 1 29 ASP HB2 1 31 THR MG 4.479 2.188 6.771 3.705 2.178 4.279 0.010 6 0 "[ . 1 . 2]" 1
218 1 29 ASP HB3 1 30 GLN H 4.673 2.232 7.113 3.473 3.143 4.115 . 0 0 "[ . 1 . 2]" 1
219 1 29 ASP HB3 1 31 THR H 4.780 2.257 7.303 2.976 2.378 4.051 . 0 0 "[ . 1 . 2]" 1
220 1 29 ASP HB3 1 31 THR MG 4.491 2.190 6.792 2.872 2.185 3.254 0.006 3 0 "[ . 1 . 2]" 1
221 1 30 GLN HA 1 31 THR H 3.970 2.070 5.870 2.821 2.331 2.984 . 0 0 "[ . 1 . 2]" 1
222 1 30 GLN HB2 1 31 THR H 4.473 2.186 6.760 4.515 4.336 4.608 . 0 0 "[ . 1 . 2]" 1
223 1 30 GLN HG2 1 31 THR H 4.650 2.227 7.074 5.212 4.662 5.903 . 0 0 "[ . 1 . 2]" 1
224 1 31 THR HA 1 32 THR H 3.641 . 5.288 2.220 2.143 2.316 . 0 0 "[ . 1 . 2]" 1
225 1 31 THR HB 1 32 THR H 3.772 2.024 5.520 3.838 2.782 4.360 . 0 0 "[ . 1 . 2]" 1
226 1 31 THR MG 1 32 THR H 4.328 2.153 6.503 3.064 2.453 3.509 . 0 0 "[ . 1 . 2]" 1
227 1 32 THR HA 1 33 THR H 4.063 2.092 6.035 2.171 2.131 2.252 . 0 0 "[ . 1 . 2]" 1
228 1 32 THR HB 1 33 THR H 4.292 2.144 6.440 3.674 3.194 4.117 . 0 0 "[ . 1 . 2]" 1
229 1 32 THR MG 1 33 THR H 4.748 2.249 7.246 3.268 2.246 4.013 0.003 18 0 "[ . 1 . 2]" 1
230 1 33 THR HA 1 34 TRP H 4.675 2.233 7.118 2.222 2.215 2.229 0.017 10 0 "[ . 1 . 2]" 1
231 1 33 THR HB 1 34 TRP H 5.149 2.342 7.956 4.225 3.990 4.413 . 0 0 "[ . 1 . 2]" 1
232 1 33 THR MG 1 34 TRP H 4.597 2.215 6.979 2.822 2.494 3.134 . 0 0 "[ . 1 . 2]" 1
233 1 34 TRP HA 1 35 GLN H 4.616 2.219 7.013 3.340 3.234 3.460 . 0 0 "[ . 1 . 2]" 1
234 1 34 TRP HB2 1 35 GLN H 4.492 2.190 6.793 3.375 3.084 3.680 . 0 0 "[ . 1 . 2]" 1
235 1 34 TRP HB3 1 35 GLN H 4.378 2.164 6.592 3.977 3.649 4.141 . 0 0 "[ . 1 . 2]" 1
236 1 35 GLN H 1 36 ASP H 4.905 2.286 7.525 4.471 4.371 4.574 . 0 0 "[ . 1 . 2]" 1
237 1 35 GLN HA 1 36 ASP H 3.190 . 4.490 2.166 2.115 2.274 . 0 0 "[ . 1 . 2]" 1
238 1 36 ASP HA 1 37 PRO HD2 1.750 . 2.250 2.086 1.841 2.266 0.016 17 0 "[ . 1 . 2]" 1
239 1 36 ASP HB2 1 37 PRO HD2 3.570 . 5.163 4.080 3.804 4.348 . 0 0 "[ . 1 . 2]" 1
240 1 37 PRO HA 1 38 ARG H 4.325 2.152 6.499 3.464 3.379 3.587 . 0 0 "[ . 1 . 2]" 1
241 1 38 ARG H 1 39 LYS H 4.076 2.132 6.057 2.287 2.123 2.564 0.010 20 0 "[ . 1 . 2]" 1
242 1 38 ARG HE 1 39 LYS H 5.327 2.383 8.271 4.982 3.373 7.237 . 0 0 "[ . 1 . 2]" 1
243 1 39 LYS H 1 40 ALA H 2.824 . 3.842 2.283 2.050 2.590 . 0 0 "[ . 1 . 2]" 1
244 1 39 LYS HA 1 40 ALA H 4.039 2.086 5.993 3.422 3.354 3.554 . 0 0 "[ . 1 . 2]" 1
245 1 39 LYS HB2 1 40 ALA H 4.352 2.158 6.545 3.703 3.187 4.283 . 0 0 "[ . 1 . 2]" 1
246 1 39 LYS HG2 1 40 ALA H 4.158 2.113 6.203 4.610 3.199 5.577 . 0 0 "[ . 1 . 2]" 1
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