NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451867 |
2rpw   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpw
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 1290
_Distance_constraint_stats_list.Viol_total 6608.162
_Distance_constraint_stats_list.Viol_max 2.709
_Distance_constraint_stats_list.Viol_rms 0.2151
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0650
_Distance_constraint_stats_list.Viol_average_violations_only 0.2561
_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 LYS 4.236 0.699 6 2 "[ .+ 1- . 2]"
1 3 SER 3.738 0.580 7 1 "[ . + 1 . 2]"
1 4 HIS 10.268 0.580 7 1 "[ . + 1 . 2]"
1 5 THR 16.787 0.679 13 2 "[ . - 1 + . 2]"
1 6 ALA 10.232 0.679 13 1 "[ . 1 + . 2]"
1 7 SER 7.116 0.760 11 1 "[ . 1+ . 2]"
1 8 TYR 18.771 1.495 17 1 "[ . 1 . + 2]"
1 9 LEU 40.751 0.847 2 3 "[ + . 1 * . - 2]"
1 10 ARG 27.974 1.495 17 8 "[ **. * *- * .*+ 2]"
1 11 LEU 3.166 0.823 16 1 "[ . 1 .+ 2]"
1 12 TRP 70.308 2.709 10 13 "[ * **** +*-* .*** *]"
1 13 ALA 10.761 0.359 14 0 "[ . 1 . 2]"
1 14 LEU 27.862 1.248 17 16 "[***** * *1*-****+ **]"
1 15 SER 94.999 2.709 10 20 [*********+*******-**]
1 16 LEU 61.904 2.461 17 20 [***-************+***]
1 17 ALA 49.537 1.248 17 19 [*********1***-**+***]
1 18 HIS 32.147 1.105 6 18 "[*****+***1***** *-**]"
1 19 ALA 11.146 0.377 10 0 "[ . 1 . 2]"
1 20 GLN 23.701 1.141 1 8 "[+ * . * -* . * **]"
1 21 LEU 8.670 0.593 18 1 "[ . 1 . + 2]"
1 22 SER 5.624 0.593 18 1 "[ . 1 . + 2]"
1 23 SER 6.830 0.307 7 0 "[ . 1 . 2]"
1 24 LYS 9.971 0.654 14 7 "[ . * *1*- +.* * 2]"
1 25 LYS 10.942 0.986 18 4 "[ -. 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 LYS H 1 2 LYS HB3 3.041 . 4.197 3.578 3.073 3.840 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HG3 2.780 . 3.746 3.456 2.457 4.445 0.699 6 2 "[ .+ 1- . 2]" 1
3 1 2 LYS H 1 3 SER H 3.451 . 4.940 3.203 1.863 4.513 0.099 4 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 5 THR H 3.058 . 4.227 4.210 3.447 4.373 0.146 15 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 3 SER H 2.472 . 3.236 2.717 2.170 3.485 0.249 17 0 "[ . 1 . 2]" 1
6 1 3 SER H 1 3 SER HA 2.407 . 3.131 2.720 2.255 2.949 . 0 0 "[ . 1 . 2]" 1
7 1 3 SER H 1 3 SER HB3 2.951 . 4.040 3.235 2.513 4.090 0.050 19 0 "[ . 1 . 2]" 1
8 1 3 SER H 1 4 HIS H 2.731 . 3.663 2.861 1.784 3.704 0.041 19 0 "[ . 1 . 2]" 1
9 1 3 SER HA 1 3 SER HB3 2.561 . 3.381 2.615 2.244 3.031 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER HA 1 4 HIS H 2.619 . 3.476 3.294 2.527 3.558 0.082 19 0 "[ . 1 . 2]" 1
11 1 3 SER HA 1 4 HIS HD2 3.729 . 5.468 5.092 3.595 5.539 0.071 19 0 "[ . 1 . 2]" 1
12 1 3 SER HB3 1 4 HIS H 3.154 . 4.397 3.705 2.326 4.657 0.260 12 0 "[ . 1 . 2]" 1
13 1 3 SER HB3 1 4 HIS HD2 4.110 . 6.221 4.731 2.355 6.801 0.580 7 1 "[ . + 1 . 2]" 1
14 1 4 HIS H 1 4 HIS HA 2.903 . 3.957 2.873 2.263 2.944 . 0 0 "[ . 1 . 2]" 1
15 1 4 HIS H 1 4 HIS HB3 2.468 . 3.230 3.297 2.312 3.699 0.469 3 0 "[ . 1 . 2]" 1
16 1 4 HIS H 1 5 THR H 3.048 . 4.209 2.393 1.781 3.330 0.106 12 0 "[ . 1 . 2]" 1
17 1 4 HIS HA 1 4 HIS HB3 2.119 . 2.680 2.580 2.290 2.909 0.229 19 0 "[ . 1 . 2]" 1
18 1 4 HIS HA 1 4 HIS HD2 3.449 . 4.936 3.701 2.213 4.600 . 0 0 "[ . 1 . 2]" 1
19 1 4 HIS HA 1 5 THR H 2.724 . 3.652 3.245 2.123 3.547 . 0 0 "[ . 1 . 2]" 1
20 1 4 HIS HB3 1 4 HIS HD2 3.099 . 4.299 3.619 2.811 3.977 . 0 0 "[ . 1 . 2]" 1
21 1 4 HIS HB3 1 5 THR H 2.924 . 3.993 3.996 2.930 4.323 0.330 1 0 "[ . 1 . 2]" 1
22 1 4 HIS HD2 1 5 THR H 4.001 . 6.002 4.758 2.522 6.042 0.040 6 0 "[ . 1 . 2]" 1
23 1 5 THR H 1 5 THR HA 2.366 . 3.065 2.808 2.200 2.914 . 0 0 "[ . 1 . 2]" 1
24 1 5 THR H 1 5 THR HB 2.488 . 3.262 3.190 2.738 3.857 0.595 7 1 "[ . + 1 . 2]" 1
25 1 5 THR H 1 5 THR HG1 3.150 . 4.390 3.771 2.155 4.638 0.248 4 0 "[ . 1 . 2]" 1
26 1 5 THR H 1 6 ALA H 2.669 . 3.560 3.339 2.516 4.239 0.679 13 1 "[ . 1 + . 2]" 1
27 1 5 THR H 1 6 ALA MB 3.696 . 5.404 4.758 4.004 5.303 . 0 0 "[ . 1 . 2]" 1
28 1 5 THR HA 1 5 THR HG1 3.180 . 4.444 3.253 2.488 4.054 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR HA 1 6 ALA H 2.429 . 3.166 3.116 2.014 3.452 0.286 5 0 "[ . 1 . 2]" 1
30 1 5 THR HB 1 6 ALA H 2.362 . 3.059 3.145 2.262 3.478 0.419 1 0 "[ . 1 . 2]" 1
31 1 5 THR HG1 1 6 ALA H 3.099 . 4.299 3.049 1.880 4.367 0.068 9 0 "[ . 1 . 2]" 1
32 1 6 ALA H 1 6 ALA HA 2.337 . 3.020 2.712 2.255 2.946 . 0 0 "[ . 1 . 2]" 1
33 1 6 ALA H 1 6 ALA MB 2.198 . 2.802 2.575 2.223 2.939 0.137 16 0 "[ . 1 . 2]" 1
34 1 6 ALA H 1 7 SER H 2.778 . 3.742 2.908 1.847 3.965 0.223 6 0 "[ . 1 . 2]" 1
35 1 6 ALA HA 1 6 ALA MB 2.239 . 2.866 2.126 2.115 2.134 . 0 0 "[ . 1 . 2]" 1
36 1 6 ALA HA 1 7 SER H 2.881 . 3.919 3.197 2.127 3.580 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA MB 1 7 SER H 2.708 . 3.624 2.799 2.007 3.674 0.050 15 0 "[ . 1 . 2]" 1
38 1 7 SER H 1 7 SER HA 2.125 . 2.689 2.613 2.244 2.914 0.225 8 0 "[ . 1 . 2]" 1
39 1 7 SER H 1 7 SER HB2 2.531 . 3.332 3.084 2.436 3.772 0.440 4 0 "[ . 1 . 2]" 1
40 1 7 SER H 1 8 TYR H 2.285 . 2.938 2.565 1.765 3.115 0.177 9 0 "[ . 1 . 2]" 1
41 1 7 SER HA 1 7 SER HB2 2.273 . 2.919 2.803 2.442 3.013 0.094 6 0 "[ . 1 . 2]" 1
42 1 7 SER HA 1 10 ARG HD3 2.620 . 3.478 3.313 2.403 4.238 0.760 11 1 "[ . 1+ . 2]" 1
43 1 8 TYR H 1 8 TYR HA 2.478 . 3.246 2.907 2.874 2.943 . 0 0 "[ . 1 . 2]" 1
44 1 8 TYR H 1 8 TYR HB3 2.701 . 3.613 2.752 2.641 3.185 . 0 0 "[ . 1 . 2]" 1
45 1 8 TYR H 1 8 TYR QD 3.052 . 4.217 4.142 4.102 4.247 0.030 20 0 "[ . 1 . 2]" 1
46 1 8 TYR HA 1 8 TYR HB3 2.701 . 3.613 2.994 2.984 3.015 . 0 0 "[ . 1 . 2]" 1
47 1 8 TYR HA 1 8 TYR QD 2.565 . 3.387 1.909 1.686 2.098 0.057 2 0 "[ . 1 . 2]" 1
48 1 8 TYR HA 1 8 TYR HE1 2.987 . 4.102 4.188 4.090 4.331 0.229 5 0 "[ . 1 . 2]" 1
49 1 8 TYR HA 1 9 LEU H 2.138 . 2.710 2.562 2.037 3.459 0.749 17 1 "[ . 1 . + 2]" 1
50 1 8 TYR HA 1 11 LEU H 3.279 . 4.623 3.214 2.746 3.982 . 0 0 "[ . 1 . 2]" 1
51 1 8 TYR HA 1 12 TRP HD1 4.811 . 7.705 7.738 7.393 7.975 0.270 6 0 "[ . 1 . 2]" 1
52 1 8 TYR HB3 1 8 TYR QD 2.695 . 3.603 2.694 2.548 2.750 . 0 0 "[ . 1 . 2]" 1
53 1 8 TYR HB3 1 8 TYR HE1 3.531 . 5.089 5.160 5.069 5.317 0.228 2 0 "[ . 1 . 2]" 1
54 1 8 TYR HB3 1 9 LEU H 2.998 . 4.122 4.235 3.028 4.347 0.225 9 0 "[ . 1 . 2]" 1
55 1 8 TYR QD 1 9 LEU H 3.416 . 4.874 3.232 2.150 4.127 . 0 0 "[ . 1 . 2]" 1
56 1 8 TYR QD 1 9 LEU HA 2.768 . 3.726 3.481 3.156 3.761 0.035 17 0 "[ . 1 . 2]" 1
57 1 8 TYR QD 1 9 LEU QD 2.853 . 3.870 3.922 3.678 4.000 0.130 9 0 "[ . 1 . 2]" 1
58 1 8 TYR QD 1 10 ARG HE 3.320 . 4.698 4.969 4.643 6.193 1.495 17 1 "[ . 1 . + 2]" 1
59 1 8 TYR HE1 1 9 LEU QD 3.559 . 5.143 5.207 4.933 5.456 0.313 2 0 "[ . 1 . 2]" 1
60 1 9 LEU H 1 9 LEU HA 2.331 . 3.010 2.891 2.847 2.910 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU H 1 9 LEU QB 2.255 . 2.891 2.748 2.483 3.021 0.130 12 0 "[ . 1 . 2]" 1
62 1 9 LEU H 1 9 LEU QD 3.314 . 4.687 3.391 1.947 3.631 . 0 0 "[ . 1 . 2]" 1
63 1 9 LEU H 1 9 LEU HG 2.265 . 2.906 3.055 2.588 3.171 0.265 4 0 "[ . 1 . 2]" 1
64 1 9 LEU H 1 10 ARG QB 2.158 . 2.740 2.967 2.882 3.108 0.368 20 0 "[ . 1 . 2]" 1
65 1 9 LEU H 1 11 LEU H 4.127 . 6.256 2.643 2.141 3.539 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU H 1 12 TRP H 3.034 . 4.184 3.299 2.903 4.096 . 0 0 "[ . 1 . 2]" 1
67 1 9 LEU HA 1 9 LEU QB 2.159 . 2.742 2.305 2.151 2.334 . 0 0 "[ . 1 . 2]" 1
68 1 9 LEU HA 1 9 LEU QD 2.316 . 2.986 2.167 1.918 3.324 0.338 2 0 "[ . 1 . 2]" 1
69 1 9 LEU HA 1 10 ARG H 2.389 . 3.102 3.391 3.299 3.448 0.346 3 0 "[ . 1 . 2]" 1
70 1 9 LEU HA 1 12 TRP H 2.612 . 3.465 2.369 1.982 3.239 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HA 1 12 TRP HB3 2.749 . 3.694 1.612 1.446 1.765 0.358 5 0 "[ . 1 . 2]" 1
72 1 9 LEU HA 1 12 TRP HD1 3.682 . 5.376 5.134 4.651 5.399 0.023 19 0 "[ . 1 . 2]" 1
73 1 9 LEU HA 1 12 TRP HE3 2.903 . 3.956 2.940 2.106 3.598 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU QB 1 10 ARG H 2.261 . 2.900 2.408 2.008 3.096 0.196 12 0 "[ . 1 . 2]" 1
75 1 9 LEU QB 1 12 TRP H 2.788 . 3.760 4.060 3.779 4.607 0.847 2 2 "[ + . 1 - . 2]" 1
76 1 9 LEU QD 1 10 ARG H 2.769 . 3.728 3.642 1.775 4.046 0.318 6 0 "[ . 1 . 2]" 1
77 1 9 LEU QD 1 12 TRP HE3 2.973 . 4.078 3.225 2.416 3.927 . 0 0 "[ . 1 . 2]" 1
78 1 9 LEU HG 1 12 TRP H 3.184 . 4.452 4.759 4.637 4.854 0.402 16 0 "[ . 1 . 2]" 1
79 1 10 ARG H 1 10 ARG HA 2.417 . 3.147 2.709 2.674 2.745 . 0 0 "[ . 1 . 2]" 1
80 1 10 ARG H 1 10 ARG QB 2.134 . 2.703 2.342 1.962 2.550 . 0 0 "[ . 1 . 2]" 1
81 1 10 ARG H 1 10 ARG HD3 3.027 . 4.172 3.170 1.839 4.184 0.043 5 0 "[ . 1 . 2]" 1
82 1 10 ARG H 1 10 ARG QG 2.299 . 2.960 2.511 2.208 2.965 0.005 17 0 "[ . 1 . 2]" 1
83 1 10 ARG H 1 11 LEU H 3.048 . 4.209 2.871 2.613 3.162 . 0 0 "[ . 1 . 2]" 1
84 1 10 ARG H 1 12 TRP H 4.613 . 7.273 3.771 3.629 3.995 . 0 0 "[ . 1 . 2]" 1
85 1 10 ARG HA 1 10 ARG QB 2.212 . 2.824 2.391 2.159 2.524 . 0 0 "[ . 1 . 2]" 1
86 1 10 ARG HA 1 10 ARG HD3 3.041 . 4.197 4.429 3.820 4.784 0.587 4 7 "[ *+. * *- * .* 2]" 1
87 1 10 ARG HA 1 10 ARG QG 2.328 . 3.005 2.372 2.231 3.188 0.183 20 0 "[ . 1 . 2]" 1
88 1 10 ARG HA 1 11 LEU H 3.271 . 4.608 3.516 3.444 3.570 . 0 0 "[ . 1 . 2]" 1
89 1 10 ARG HA 1 13 ALA H 3.285 . 4.634 3.980 3.698 4.294 . 0 0 "[ . 1 . 2]" 1
90 1 10 ARG HA 1 13 ALA MB 2.613 . 3.466 3.538 3.362 3.672 0.206 17 0 "[ . 1 . 2]" 1
91 1 10 ARG QB 1 10 ARG HD3 2.520 . 3.314 2.910 2.017 3.286 . 0 0 "[ . 1 . 2]" 1
92 1 10 ARG QB 1 10 ARG HE 3.041 . 4.197 2.172 1.775 3.882 0.110 15 0 "[ . 1 . 2]" 1
93 1 10 ARG QB 1 11 LEU H 3.086 . 4.276 2.236 1.996 3.428 . 0 0 "[ . 1 . 2]" 1
94 1 10 ARG HD3 1 10 ARG HE 2.637 . 3.506 2.668 2.309 2.972 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG HD3 1 10 ARG QG 2.558 . 3.376 2.208 2.128 2.422 . 0 0 "[ . 1 . 2]" 1
96 1 10 ARG HE 1 10 ARG QG 3.200 . 4.480 3.032 2.343 3.334 . 0 0 "[ . 1 . 2]" 1
97 1 11 LEU H 1 11 LEU HA 2.981 . 4.092 2.865 2.820 2.924 . 0 0 "[ . 1 . 2]" 1
98 1 11 LEU H 1 11 LEU HB2 2.924 . 3.993 2.439 2.302 2.702 . 0 0 "[ . 1 . 2]" 1
99 1 11 LEU H 1 11 LEU QD 2.986 . 4.100 3.226 3.085 3.697 . 0 0 "[ . 1 . 2]" 1
100 1 11 LEU H 1 11 LEU HG 2.785 . 3.755 2.616 2.316 4.161 0.406 16 0 "[ . 1 . 2]" 1
101 1 11 LEU H 1 12 TRP H 3.510 . 5.050 2.498 2.139 2.698 . 0 0 "[ . 1 . 2]" 1
102 1 11 LEU H 1 12 TRP HB3 3.569 . 5.161 4.504 4.098 4.850 . 0 0 "[ . 1 . 2]" 1
103 1 11 LEU HA 1 11 LEU HB2 2.339 . 3.023 2.984 2.363 3.024 0.001 18 0 "[ . 1 . 2]" 1
104 1 11 LEU HA 1 11 LEU QD 2.319 . 2.991 1.994 1.881 2.235 . 0 0 "[ . 1 . 2]" 1
105 1 11 LEU HA 1 11 LEU HG 2.449 . 3.199 3.083 2.898 3.215 0.016 16 0 "[ . 1 . 2]" 1
106 1 11 LEU HA 1 12 TRP H 3.013 . 4.148 3.544 3.398 3.592 . 0 0 "[ . 1 . 2]" 1
107 1 11 LEU HA 1 14 LEU H 2.428 . 3.165 3.260 3.193 3.363 0.198 8 0 "[ . 1 . 2]" 1
108 1 11 LEU HB2 1 12 TRP H 2.590 . 3.429 3.139 2.924 4.252 0.823 16 1 "[ . 1 .+ 2]" 1
109 1 11 LEU HG 1 12 TRP H 3.379 . 4.806 4.589 3.776 4.833 0.027 19 0 "[ . 1 . 2]" 1
110 1 12 TRP H 1 12 TRP HA 2.709 . 3.626 2.809 2.782 2.845 . 0 0 "[ . 1 . 2]" 1
111 1 12 TRP H 1 12 TRP HB3 2.681 . 3.579 2.236 2.131 2.345 . 0 0 "[ . 1 . 2]" 1
112 1 12 TRP H 1 12 TRP HD1 3.351 . 4.755 5.097 5.017 5.164 0.409 9 0 "[ . 1 . 2]" 1
113 1 12 TRP H 1 12 TRP HE3 3.439 . 4.918 3.958 3.733 4.151 . 0 0 "[ . 1 . 2]" 1
114 1 12 TRP H 1 13 ALA H 3.043 . 4.201 2.684 2.477 2.777 . 0 0 "[ . 1 . 2]" 1
115 1 12 TRP HA 1 12 TRP HB3 2.277 . 2.925 2.969 2.945 2.987 0.062 18 0 "[ . 1 . 2]" 1
116 1 12 TRP HA 1 12 TRP HD1 2.887 . 3.929 2.978 2.724 3.199 . 0 0 "[ . 1 . 2]" 1
117 1 12 TRP HA 1 12 TRP HE3 3.238 . 4.549 4.760 4.720 4.796 0.247 3 0 "[ . 1 . 2]" 1
118 1 12 TRP HA 1 13 ALA H 3.223 . 4.522 3.527 3.509 3.563 . 0 0 "[ . 1 . 2]" 1
119 1 12 TRP HA 1 15 SER H 2.040 . 2.560 2.796 2.614 3.018 0.458 10 0 "[ . 1 . 2]" 1
120 1 12 TRP HA 1 15 SER HB2 3.129 . 4.353 2.370 1.656 3.931 0.249 4 0 "[ . 1 . 2]" 1
121 1 12 TRP HB3 1 12 TRP HD1 2.973 . 4.078 3.788 3.739 3.843 . 0 0 "[ . 1 . 2]" 1
122 1 12 TRP HB3 1 12 TRP HE3 2.709 . 3.626 2.369 2.296 2.440 . 0 0 "[ . 1 . 2]" 1
123 1 12 TRP HB3 1 13 ALA H 2.721 . 3.646 2.766 2.537 3.056 . 0 0 "[ . 1 . 2]" 1
124 1 12 TRP HD1 1 13 ALA H 3.788 . 5.582 5.192 5.093 5.280 . 0 0 "[ . 1 . 2]" 1
125 1 12 TRP HD1 1 13 ALA MB 3.786 . 5.577 5.781 5.710 5.874 0.297 17 0 "[ . 1 . 2]" 1
126 1 12 TRP HD1 1 15 SER HA 3.326 . 4.709 5.981 5.102 7.418 2.709 10 13 "[ * **-* +*** .*** *]" 1
127 1 12 TRP HE3 1 13 ALA H 3.196 . 4.473 2.698 2.415 2.983 . 0 0 "[ . 1 . 2]" 1
128 1 12 TRP HE3 1 13 ALA HA 2.994 . 4.114 3.841 3.401 4.140 0.026 9 0 "[ . 1 . 2]" 1
129 1 12 TRP HE3 1 13 ALA MB 3.073 . 4.254 2.733 2.239 3.208 . 0 0 "[ . 1 . 2]" 1
130 1 12 TRP HH2 1 13 ALA MB 2.806 . 3.790 4.041 3.906 4.149 0.359 14 0 "[ . 1 . 2]" 1
131 1 13 ALA H 1 13 ALA HA 2.977 . 4.085 2.853 2.840 2.874 . 0 0 "[ . 1 . 2]" 1
132 1 13 ALA H 1 13 ALA MB 2.459 . 3.215 2.201 2.153 2.240 . 0 0 "[ . 1 . 2]" 1
133 1 13 ALA H 1 14 LEU H 3.270 . 4.607 2.557 2.480 2.690 . 0 0 "[ . 1 . 2]" 1
134 1 13 ALA H 1 15 SER H 3.615 . 5.249 3.842 3.699 4.132 . 0 0 "[ . 1 . 2]" 1
135 1 13 ALA HA 1 13 ALA MB 2.218 . 2.833 2.111 2.102 2.120 . 0 0 "[ . 1 . 2]" 1
136 1 13 ALA HA 1 14 LEU H 3.143 . 4.378 3.259 3.108 3.363 . 0 0 "[ . 1 . 2]" 1
137 1 13 ALA HA 1 16 LEU H 3.430 . 4.900 3.450 2.796 4.300 . 0 0 "[ . 1 . 2]" 1
138 1 13 ALA MB 1 14 LEU H 2.724 . 3.652 3.268 3.088 3.441 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU H 1 14 LEU HA 2.746 . 3.689 2.913 2.895 2.928 . 0 0 "[ . 1 . 2]" 1
140 1 14 LEU H 1 14 LEU HB3 2.667 . 3.556 3.667 3.604 3.791 0.235 10 0 "[ . 1 . 2]" 1
141 1 14 LEU H 1 14 LEU QD 2.770 . 3.729 3.311 3.264 3.408 . 0 0 "[ . 1 . 2]" 1
142 1 14 LEU H 1 14 LEU HG 2.020 . 2.530 2.654 2.591 2.791 0.261 10 0 "[ . 1 . 2]" 1
143 1 14 LEU H 1 15 SER H 2.607 . 3.456 2.046 1.771 2.263 . 0 0 "[ . 1 . 2]" 1
144 1 14 LEU H 1 17 ALA H 2.374 . 3.078 4.030 3.386 4.326 1.248 17 16 "[***** * *1*-****+ **]" 1
145 1 14 LEU H 1 17 ALA MB 3.096 . 4.294 4.102 3.642 4.314 0.020 5 0 "[ . 1 . 2]" 1
146 1 14 LEU HA 1 14 LEU HB3 2.262 . 2.902 2.447 2.400 2.487 . 0 0 "[ . 1 . 2]" 1
147 1 14 LEU HA 1 14 LEU QD 2.200 . 2.805 2.064 1.948 2.162 . 0 0 "[ . 1 . 2]" 1
148 1 14 LEU HA 1 14 LEU HG 2.262 . 2.902 3.013 2.980 3.042 0.140 6 0 "[ . 1 . 2]" 1
149 1 15 SER H 1 15 SER HA 1.980 . 2.470 2.818 2.773 2.884 0.414 10 0 "[ . 1 . 2]" 1
150 1 15 SER H 1 15 SER HB2 1.951 . 2.427 2.490 2.404 2.789 0.362 18 0 "[ . 1 . 2]" 1
151 1 15 SER H 1 16 LEU HA 2.137 . 2.708 4.985 4.632 5.169 2.461 17 20 [*********-******+***] 1
152 1 15 SER H 1 18 HIS H 2.881 . 3.919 4.111 3.427 4.314 0.395 17 0 "[ . 1 . 2]" 1
153 1 15 SER HA 1 15 SER HB2 2.362 . 3.059 2.901 2.450 3.021 . 0 0 "[ . 1 . 2]" 1
154 1 15 SER HA 1 16 LEU H 2.763 . 3.718 3.509 3.400 3.569 . 0 0 "[ . 1 . 2]" 1
155 1 15 SER HA 1 18 HIS QB 2.466 . 3.226 2.835 2.273 3.427 0.201 16 0 "[ . 1 . 2]" 1
156 1 15 SER HA 1 18 HIS HD2 3.108 . 4.315 4.355 4.011 4.543 0.228 10 0 "[ . 1 . 2]" 1
157 1 15 SER HB2 1 16 LEU H 2.341 . 3.026 2.823 2.024 3.934 0.908 18 4 "[ -. *1 . +*2]" 1
158 1 15 SER HB2 1 18 HIS H 3.604 . 5.227 5.194 4.844 5.920 0.693 18 1 "[ . 1 . + 2]" 1
159 1 16 LEU H 1 16 LEU HA 2.645 . 3.520 2.866 2.819 2.938 . 0 0 "[ . 1 . 2]" 1
160 1 16 LEU H 1 16 LEU QD 3.338 . 4.731 2.636 1.912 3.891 0.033 4 0 "[ . 1 . 2]" 1
161 1 16 LEU H 1 16 LEU HG 2.401 . 3.121 3.161 2.293 4.402 1.281 18 2 "[ - . 1 . + 2]" 1
162 1 16 LEU H 1 17 ALA H 2.809 . 3.795 2.287 1.721 2.455 0.102 10 0 "[ . 1 . 2]" 1
163 1 16 LEU HA 1 16 LEU HG 2.387 . 3.099 3.415 3.083 3.525 0.426 1 0 "[ . 1 . 2]" 1
164 1 16 LEU HA 1 17 ALA H 2.977 . 4.085 3.429 3.335 3.496 . 0 0 "[ . 1 . 2]" 1
165 1 16 LEU HA 1 18 HIS H 3.381 . 4.810 3.620 3.097 3.878 . 0 0 "[ . 1 . 2]" 1
166 1 16 LEU HA 1 19 ALA H 2.896 . 3.944 3.768 2.950 4.187 0.243 7 0 "[ . 1 . 2]" 1
167 1 16 LEU HG 1 19 ALA H 3.350 . 4.753 4.871 4.754 5.130 0.377 10 0 "[ . 1 . 2]" 1
168 1 17 ALA H 1 17 ALA HA 2.602 . 3.448 2.911 2.894 2.940 . 0 0 "[ . 1 . 2]" 1
169 1 17 ALA H 1 17 ALA MB 2.455 . 3.208 2.357 2.296 2.481 . 0 0 "[ . 1 . 2]" 1
170 1 17 ALA H 1 18 HIS H 2.077 . 2.616 2.234 1.780 2.411 . 0 0 "[ . 1 . 2]" 1
171 1 17 ALA H 1 18 HIS HA 2.840 . 3.848 4.765 4.259 4.953 1.105 6 18 "[*****+***1***-* ****]" 1
172 1 17 ALA H 1 19 ALA H 3.195 . 4.471 3.825 3.288 4.198 . 0 0 "[ . 1 . 2]" 1
173 1 17 ALA HA 1 17 ALA MB 2.139 . 2.711 2.112 2.103 2.132 . 0 0 "[ . 1 . 2]" 1
174 1 17 ALA HA 1 18 HIS H 2.853 . 3.870 3.294 3.038 3.448 . 0 0 "[ . 1 . 2]" 1
175 1 17 ALA HA 1 18 HIS HD2 4.338 . 6.691 5.413 3.888 6.377 . 0 0 "[ . 1 . 2]" 1
176 1 17 ALA HA 1 19 ALA H 2.370 . 3.072 2.918 2.591 3.184 0.112 1 0 "[ . 1 . 2]" 1
177 1 17 ALA HA 1 20 GLN H 2.986 . 4.100 2.218 1.687 2.714 0.185 7 0 "[ . 1 . 2]" 1
178 1 17 ALA HA 1 20 GLN HB2 2.956 . 4.048 2.685 1.815 4.190 0.142 7 0 "[ . 1 . 2]" 1
179 1 17 ALA HA 1 20 GLN HG3 3.587 . 5.195 3.258 1.857 5.436 0.241 10 0 "[ . 1 . 2]" 1
180 1 17 ALA MB 1 18 HIS HD2 3.526 . 5.080 4.396 3.248 5.139 0.059 7 0 "[ . 1 . 2]" 1
181 1 17 ALA MB 1 20 GLN H 2.242 . 2.870 3.395 3.196 4.011 1.141 1 5 "[+ * . 1- . * *]" 1
182 1 18 HIS H 1 18 HIS HA 2.521 . 3.315 2.812 2.745 2.862 . 0 0 "[ . 1 . 2]" 1
183 1 18 HIS H 1 18 HIS QB 2.616 . 3.472 2.313 2.192 2.545 . 0 0 "[ . 1 . 2]" 1
184 1 18 HIS H 1 18 HIS HD2 3.884 . 5.769 3.264 2.086 4.081 . 0 0 "[ . 1 . 2]" 1
185 1 18 HIS H 1 19 ALA H 2.954 . 4.044 2.478 2.327 2.594 . 0 0 "[ . 1 . 2]" 1
186 1 18 HIS H 1 19 ALA MB 3.160 . 4.408 4.263 3.983 4.562 0.154 7 0 "[ . 1 . 2]" 1
187 1 18 HIS H 1 20 GLN H 2.713 . 3.633 3.710 3.445 3.823 0.190 1 0 "[ . 1 . 2]" 1
188 1 18 HIS HA 1 18 HIS QB 2.610 . 3.461 2.403 2.186 2.513 . 0 0 "[ . 1 . 2]" 1
189 1 18 HIS HA 1 18 HIS HD2 3.143 . 4.378 2.685 1.916 4.468 0.090 16 0 "[ . 1 . 2]" 1
190 1 18 HIS HA 1 19 ALA H 3.073 . 4.254 3.346 3.222 3.455 . 0 0 "[ . 1 . 2]" 1
191 1 18 HIS QB 1 18 HIS HD2 2.897 . 3.946 3.177 2.817 3.295 . 0 0 "[ . 1 . 2]" 1
192 1 18 HIS QB 1 19 ALA H 3.173 . 4.431 3.267 3.011 3.737 . 0 0 "[ . 1 . 2]" 1
193 1 18 HIS QB 1 20 GLN H 4.173 . 6.349 4.712 4.506 5.063 . 0 0 "[ . 1 . 2]" 1
194 1 18 HIS HD2 1 19 ALA H 4.206 . 6.418 4.398 1.947 5.319 0.047 10 0 "[ . 1 . 2]" 1
195 1 18 HIS HD2 1 19 ALA MB 4.039 . 6.078 5.545 2.477 6.393 0.315 12 0 "[ . 1 . 2]" 1
196 1 18 HIS HD2 1 21 LEU QD 3.513 . 5.055 4.380 2.524 5.188 0.133 18 0 "[ . 1 . 2]" 1
197 1 19 ALA H 1 19 ALA HA 2.504 . 3.288 2.924 2.897 2.939 . 0 0 "[ . 1 . 2]" 1
198 1 19 ALA H 1 19 ALA MB 2.412 . 3.139 2.414 2.296 2.609 . 0 0 "[ . 1 . 2]" 1
199 1 19 ALA H 1 20 GLN H 2.577 . 3.407 2.077 1.778 2.282 . 0 0 "[ . 1 . 2]" 1
200 1 19 ALA HA 1 19 ALA MB 2.062 . 2.594 2.124 2.118 2.133 . 0 0 "[ . 1 . 2]" 1
201 1 19 ALA HA 1 20 GLN H 2.375 . 3.080 3.252 3.148 3.417 0.337 1 0 "[ . 1 . 2]" 1
202 1 19 ALA MB 1 20 GLN H 2.564 . 3.386 3.284 2.812 3.508 0.122 13 0 "[ . 1 . 2]" 1
203 1 20 GLN H 1 20 GLN HA 2.600 . 3.445 2.829 2.245 2.959 . 0 0 "[ . 1 . 2]" 1
204 1 20 GLN H 1 20 GLN HB2 2.722 . 3.648 2.911 2.408 3.904 0.256 4 0 "[ . 1 . 2]" 1
205 1 20 GLN H 1 20 GLN HG3 2.889 . 3.932 3.672 2.656 4.626 0.694 8 3 "[ . + - . *2]" 1
206 1 20 GLN H 1 23 SER H 3.218 . 4.513 4.620 4.449 4.820 0.307 7 0 "[ . 1 . 2]" 1
207 1 20 GLN HA 1 20 GLN HB2 2.698 . 3.608 2.745 2.255 3.031 . 0 0 "[ . 1 . 2]" 1
208 1 20 GLN HA 1 20 GLN HE22 4.581 . 7.205 5.404 3.200 6.559 . 0 0 "[ . 1 . 2]" 1
209 1 20 GLN HA 1 20 GLN HG3 2.877 . 3.912 3.218 2.312 3.889 . 0 0 "[ . 1 . 2]" 1
210 1 20 GLN HA 1 23 SER H 2.920 . 3.986 3.189 2.608 4.032 0.046 6 0 "[ . 1 . 2]" 1
211 1 20 GLN HA 1 23 SER QB 2.530 . 3.330 2.704 1.877 3.374 0.044 17 0 "[ . 1 . 2]" 1
212 1 20 GLN HB2 1 20 GLN HG3 2.028 . 2.542 2.454 2.301 2.990 0.448 11 0 "[ . 1 . 2]" 1
213 1 20 GLN HB2 1 21 LEU H 3.196 . 4.473 3.434 2.247 4.482 0.009 16 0 "[ . 1 . 2]" 1
214 1 20 GLN HE21 1 20 GLN HG3 2.637 . 3.506 2.683 2.212 3.502 . 0 0 "[ . 1 . 2]" 1
215 1 21 LEU H 1 21 LEU HA 2.424 . 3.158 2.893 2.864 2.936 . 0 0 "[ . 1 . 2]" 1
216 1 21 LEU H 1 21 LEU HB2 2.439 . 3.182 2.446 2.385 2.571 . 0 0 "[ . 1 . 2]" 1
217 1 21 LEU H 1 21 LEU QD 2.910 . 3.968 3.278 2.941 3.525 . 0 0 "[ . 1 . 2]" 1
218 1 21 LEU H 1 21 LEU HG 2.649 . 3.526 2.649 2.225 3.084 . 0 0 "[ . 1 . 2]" 1
219 1 21 LEU H 1 22 SER H 2.790 . 3.763 3.250 2.337 4.013 0.250 16 0 "[ . 1 . 2]" 1
220 1 21 LEU H 1 22 SER QB 3.165 . 4.417 4.124 3.576 4.438 0.021 16 0 "[ . 1 . 2]" 1
221 1 21 LEU HA 1 21 LEU HB2 2.313 . 2.982 3.013 3.007 3.018 0.036 12 0 "[ . 1 . 2]" 1
222 1 21 LEU HA 1 21 LEU QD 2.154 . 2.734 2.072 1.942 2.459 . 0 0 "[ . 1 . 2]" 1
223 1 21 LEU HA 1 21 LEU HG 2.219 . 2.834 2.934 2.883 2.996 0.162 7 0 "[ . 1 . 2]" 1
224 1 21 LEU HA 1 22 SER H 1.903 . 2.356 2.490 2.053 2.949 0.593 18 1 "[ . 1 . + 2]" 1
225 1 21 LEU HA 1 23 SER H 2.803 . 3.785 3.850 3.444 4.083 0.298 10 0 "[ . 1 . 2]" 1
226 1 22 SER H 1 22 SER HA 2.299 . 2.960 2.761 2.266 2.869 . 0 0 "[ . 1 . 2]" 1
227 1 22 SER H 1 22 SER QB 2.373 . 3.077 3.009 2.873 3.264 0.187 13 0 "[ . 1 . 2]" 1
228 1 22 SER H 1 23 SER H 2.749 . 3.693 1.753 1.639 2.654 0.166 20 0 "[ . 1 . 2]" 1
229 1 22 SER H 1 23 SER HA 4.241 . 6.490 4.282 4.040 5.105 . 0 0 "[ . 1 . 2]" 1
230 1 22 SER H 1 25 LYS H 3.591 . 5.203 4.362 3.054 5.249 0.046 11 0 "[ . 1 . 2]" 1
231 1 22 SER HA 1 22 SER QB 2.129 . 2.696 2.385 2.183 2.512 . 0 0 "[ . 1 . 2]" 1
232 1 22 SER HA 1 23 SER H 2.677 . 3.573 3.367 3.005 3.486 . 0 0 "[ . 1 . 2]" 1
233 1 22 SER QB 1 23 SER H 3.179 . 4.442 3.071 2.632 3.667 . 0 0 "[ . 1 . 2]" 1
234 1 23 SER H 1 23 SER HA 2.631 . 3.497 2.893 2.819 2.954 . 0 0 "[ . 1 . 2]" 1
235 1 23 SER H 1 23 SER QB 2.855 . 3.874 2.483 2.231 2.790 . 0 0 "[ . 1 . 2]" 1
236 1 23 SER HA 1 23 SER QB 2.436 . 3.178 2.324 2.174 2.409 . 0 0 "[ . 1 . 2]" 1
237 1 23 SER HA 1 24 LYS H 2.992 . 4.111 3.013 2.109 3.576 . 0 0 "[ . 1 . 2]" 1
238 1 23 SER QB 1 24 LYS H 3.105 . 4.310 3.059 1.741 4.003 0.159 8 0 "[ . 1 . 2]" 1
239 1 24 LYS H 1 24 LYS HA 2.118 . 2.679 2.617 2.242 2.911 0.232 20 0 "[ . 1 . 2]" 1
240 1 24 LYS H 1 24 LYS HB3 2.682 . 3.581 3.631 2.277 4.157 0.576 11 7 "[ . * *1+- *.* * 2]" 1
241 1 24 LYS H 1 24 LYS HD2 3.406 . 4.856 4.028 2.227 5.352 0.496 6 0 "[ . 1 . 2]" 1
242 1 24 LYS H 1 24 LYS QG 2.905 . 3.960 3.168 2.222 3.890 . 0 0 "[ . 1 . 2]" 1
243 1 24 LYS H 1 25 LYS H 2.846 . 3.858 2.597 1.941 3.672 . 0 0 "[ . 1 . 2]" 1
244 1 24 LYS HA 1 24 LYS HB3 2.228 . 2.849 2.598 2.451 3.017 0.168 19 0 "[ . 1 . 2]" 1
245 1 24 LYS HA 1 24 LYS HD2 2.421 . 3.154 2.614 1.822 3.808 0.654 14 1 "[ . 1 +. 2]" 1
246 1 24 LYS HA 1 24 LYS QG 2.333 . 3.013 2.786 2.308 2.993 . 0 0 "[ . 1 . 2]" 1
247 1 24 LYS HA 1 25 LYS H 2.929 . 4.001 3.162 2.279 3.547 . 0 0 "[ . 1 . 2]" 1
248 1 24 LYS HB3 1 25 LYS H 3.089 . 4.282 3.811 2.669 4.415 0.133 12 0 "[ . 1 . 2]" 1
249 1 25 LYS H 1 25 LYS HA 2.917 . 3.980 2.819 2.248 2.945 . 0 0 "[ . 1 . 2]" 1
250 1 25 LYS H 1 25 LYS HB2 2.324 . 2.999 2.817 2.446 3.410 0.411 16 0 "[ . 1 . 2]" 1
251 1 25 LYS H 1 25 LYS HD3 3.831 . 5.665 5.066 3.411 6.392 0.727 16 1 "[ . 1 .+ 2]" 1
252 1 25 LYS H 1 25 LYS HG3 3.154 . 4.397 3.757 2.620 4.928 0.531 4 1 "[ +. 1 . 2]" 1
253 1 25 LYS HA 1 25 LYS HB2 2.667 . 3.556 2.816 2.461 3.031 . 0 0 "[ . 1 . 2]" 1
254 1 25 LYS HA 1 25 LYS HG3 2.192 . 2.792 2.975 2.400 3.778 0.986 18 3 "[ -. 1* . + 2]" 1
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