NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602985 |
2nat   |
25946 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nat
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 274
_Distance_constraint_stats_list.Viol_count 1201
_Distance_constraint_stats_list.Viol_total 3081.312
_Distance_constraint_stats_list.Viol_max 0.586
_Distance_constraint_stats_list.Viol_rms 0.0747
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0281
_Distance_constraint_stats_list.Viol_average_violations_only 0.1283
_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 LYS 0.069 0.022 18 0 "[ . 1 . 2]"
1 2 TYR 6.613 0.332 17 0 "[ . 1 . 2]"
1 3 GLU 2.662 0.586 20 2 "[ . 1 . - +]"
1 4 ILE 16.184 0.586 20 2 "[ . 1 . - +]"
1 5 THR 5.499 0.253 11 0 "[ . 1 . 2]"
1 6 THR 4.914 0.332 17 0 "[ . 1 . 2]"
1 7 ILE 17.642 0.443 19 0 "[ . 1 . 2]"
1 8 HIS 30.827 0.549 10 2 "[ . -+ . 2]"
1 9 ASN 9.801 0.289 10 0 "[ . 1 . 2]"
1 10 LEU 5.189 0.355 17 0 "[ . 1 . 2]"
1 11 PHE 29.458 0.549 10 2 "[ . -+ . 2]"
1 12 ARG 12.355 0.525 19 2 "[ . 1- . +2]"
1 13 LYS 14.136 0.525 19 2 "[ . 1- . +2]"
1 14 LEU 8.944 0.250 18 0 "[ . 1 . 2]"
1 15 THR 1.614 0.072 16 0 "[ . 1 . 2]"
1 16 HIS 15.519 0.362 6 0 "[ . 1 . 2]"
1 17 ARG 4.868 0.227 18 0 "[ . 1 . 2]"
1 18 LEU 8.190 0.462 4 0 "[ . 1 . 2]"
1 19 PHE 28.487 0.481 7 0 "[ . 1 . 2]"
1 20 ARG 4.149 0.280 20 0 "[ . 1 . 2]"
1 21 ARG 5.364 0.269 18 0 "[ . 1 . 2]"
1 22 ASN 5.665 0.280 20 0 "[ . 1 . 2]"
1 23 PHE 14.723 0.409 15 0 "[ . 1 . 2]"
1 24 GLY 2.138 0.346 15 0 "[ . 1 . 2]"
1 25 TYR 21.088 0.409 15 0 "[ . 1 . 2]"
1 26 THR 9.289 0.367 19 0 "[ . 1 . 2]"
1 27 LEU 9.779 0.367 19 0 "[ . 1 . 2]"
1 28 ARG 0.709 0.076 9 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 LYS H1 1 2 TYR H . . 3.800 2.690 1.938 3.698 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 2 TYR H . . 3.300 2.712 2.141 2.984 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS QB 1 2 TYR H . . 4.000 3.861 3.334 4.022 0.022 18 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 2 TYR QB . . 3.500 2.469 2.179 2.538 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR H 1 3 GLU H . . 3.800 2.068 1.848 3.763 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR HA 1 2 TYR QD . . 4.000 2.936 1.909 3.125 . 0 0 "[ . 1 . 2]" 1
7 1 2 TYR HA 1 2 TYR QE . . 4.500 4.560 4.154 4.651 0.151 16 0 "[ . 1 . 2]" 1
8 1 2 TYR HA 1 3 GLU H . . 3.500 3.355 2.460 3.472 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR HA 1 6 THR H . . 4.200 3.857 3.504 4.532 0.332 17 0 "[ . 1 . 2]" 1
10 1 2 TYR QB 1 2 TYR QE . . 4.500 3.941 3.936 3.964 . 0 0 "[ . 1 . 2]" 1
11 1 2 TYR QB 1 3 GLU H . . 3.800 3.079 2.863 4.038 0.238 5 0 "[ . 1 . 2]" 1
12 1 2 TYR QD 1 6 THR MG . . 4.500 3.385 2.539 3.998 . 0 0 "[ . 1 . 2]" 1
13 1 2 TYR QD 1 7 ILE HB . . 5.000 4.467 4.280 5.034 0.034 5 0 "[ . 1 . 2]" 1
14 1 2 TYR QE 1 7 ILE HB . . 5.000 5.160 5.023 5.215 0.215 11 0 "[ . 1 . 2]" 1
15 1 2 TYR QE 1 7 ILE HG12 . . 4.200 3.975 2.900 4.297 0.097 7 0 "[ . 1 . 2]" 1
16 1 2 TYR QE 1 26 THR MG . . 4.100 3.217 2.407 4.093 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLU H 1 3 GLU HB2 . . 3.800 2.469 2.164 3.625 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLU H 1 3 GLU HB3 . . 3.800 3.438 2.457 3.745 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLU H 1 3 GLU QG . . 3.800 2.681 2.219 3.995 0.195 20 0 "[ . 1 . 2]" 1
20 1 3 GLU H 1 4 ILE H . . 4.000 3.441 2.473 4.586 0.586 20 2 "[ . 1 . - +]" 1
21 1 3 GLU HA 1 4 ILE H . . 3.500 3.407 2.189 3.567 0.067 5 0 "[ . 1 . 2]" 1
22 1 3 GLU HB2 1 4 ILE H . . 3.800 2.319 1.967 3.945 0.145 20 0 "[ . 1 . 2]" 1
23 1 3 GLU QG 1 4 ILE H . . 4.000 3.817 2.307 4.009 0.009 17 0 "[ . 1 . 2]" 1
24 1 4 ILE H 1 4 ILE HB . . 3.500 3.090 2.482 3.263 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE H 1 4 ILE HG12 . . 4.500 4.491 4.430 4.538 0.038 11 0 "[ . 1 . 2]" 1
26 1 4 ILE H 1 4 ILE MG . . 4.000 2.201 2.077 2.408 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE H 1 5 THR H . . 3.800 1.930 1.762 3.178 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE H 1 7 ILE HG12 . . 5.300 5.620 5.499 5.706 0.406 18 0 "[ . 1 . 2]" 1
29 1 4 ILE H 1 7 ILE MG . . 4.800 4.260 3.783 4.363 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE HA 1 5 THR H . . 3.500 3.502 3.429 3.548 0.048 20 0 "[ . 1 . 2]" 1
31 1 4 ILE HA 1 7 ILE H . . 3.400 2.841 2.793 2.964 . 0 0 "[ . 1 . 2]" 1
32 1 4 ILE HA 1 8 HIS HD1 . . 5.000 5.037 4.825 5.090 0.090 18 0 "[ . 1 . 2]" 1
33 1 4 ILE HB 1 5 THR H . . 3.800 3.946 3.882 4.053 0.253 11 0 "[ . 1 . 2]" 1
34 1 4 ILE HG12 1 5 THR H . . 4.500 4.056 3.617 4.360 . 0 0 "[ . 1 . 2]" 1
35 1 4 ILE HG12 1 6 THR H . . 4.800 4.922 4.856 5.048 0.248 11 0 "[ . 1 . 2]" 1
36 1 4 ILE HG12 1 7 ILE H . . 4.500 4.546 4.280 4.604 0.104 20 0 "[ . 1 . 2]" 1
37 1 4 ILE HG12 1 11 PHE QE . . 5.000 4.488 4.102 5.016 0.016 14 0 "[ . 1 . 2]" 1
38 1 4 ILE MG 1 5 THR H . . 4.500 2.107 1.929 2.487 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE MG 1 6 THR H . . 4.800 4.329 4.218 4.595 . 0 0 "[ . 1 . 2]" 1
40 1 5 THR H 1 5 THR HB . . 3.500 2.681 2.153 3.640 0.140 11 0 "[ . 1 . 2]" 1
41 1 5 THR H 1 5 THR MG . . 3.800 2.348 1.831 3.176 . 0 0 "[ . 1 . 2]" 1
42 1 5 THR H 1 6 THR H . . 3.800 2.940 2.841 3.214 . 0 0 "[ . 1 . 2]" 1
43 1 5 THR HA 1 6 THR H . . 3.500 3.517 3.492 3.565 0.065 11 0 "[ . 1 . 2]" 1
44 1 5 THR HB 1 6 THR H . . 3.800 3.838 3.459 3.897 0.097 19 0 "[ . 1 . 2]" 1
45 1 5 THR MG 1 6 THR H . . 4.000 2.519 1.858 3.814 . 0 0 "[ . 1 . 2]" 1
46 1 6 THR H 1 6 THR HB . . 3.500 2.701 2.438 3.002 . 0 0 "[ . 1 . 2]" 1
47 1 6 THR H 1 6 THR MG . . 3.800 2.789 2.326 3.558 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR H 1 7 ILE H . . 3.800 1.854 1.820 1.895 . 0 0 "[ . 1 . 2]" 1
49 1 6 THR HA 1 7 ILE H . . 3.500 3.436 3.309 3.458 . 0 0 "[ . 1 . 2]" 1
50 1 6 THR HA 1 8 HIS H . . 4.400 3.954 3.761 4.109 . 0 0 "[ . 1 . 2]" 1
51 1 6 THR HB 1 7 ILE H . . 4.200 3.698 3.195 4.208 0.008 11 0 "[ . 1 . 2]" 1
52 1 6 THR MG 1 7 ILE H . . 4.200 2.672 2.352 3.288 . 0 0 "[ . 1 . 2]" 1
53 1 6 THR MG 1 8 HIS HD1 . . 4.800 4.135 3.795 4.309 . 0 0 "[ . 1 . 2]" 1
54 1 6 THR MG 1 9 ASN H . . 4.500 4.079 3.634 4.299 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE H 1 7 ILE HB . . 3.500 2.119 2.095 2.144 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE H 1 7 ILE HG12 . . 4.600 4.395 3.810 4.563 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE H 1 7 ILE MG . . 4.000 3.068 2.944 3.255 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE H 1 8 HIS H . . 3.800 2.805 2.713 2.861 . 0 0 "[ . 1 . 2]" 1
59 1 7 ILE H 1 9 ASN H . . 4.200 4.170 4.137 4.193 . 0 0 "[ . 1 . 2]" 1
60 1 7 ILE HA 1 8 HIS H . . 3.500 3.530 3.502 3.548 0.048 14 0 "[ . 1 . 2]" 1
61 1 7 ILE HB 1 8 HIS H . . 3.800 3.397 3.303 3.484 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE HB 1 11 PHE QE . . 5.200 4.772 4.413 4.962 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE HG12 1 8 HIS H . . 5.000 5.137 5.027 5.200 0.200 18 0 "[ . 1 . 2]" 1
64 1 7 ILE HG12 1 11 PHE QD . . 4.500 4.649 4.443 4.943 0.443 19 0 "[ . 1 . 2]" 1
65 1 7 ILE HG12 1 11 PHE QE . . 4.200 3.564 3.224 4.069 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE MG 1 8 HIS H . . 4.800 2.029 1.872 2.346 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE MG 1 10 LEU H . . 5.200 4.300 4.020 4.397 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE MG 1 11 PHE QD . . 4.000 2.956 2.460 3.092 . 0 0 "[ . 1 . 2]" 1
69 1 7 ILE MG 1 11 PHE QE . . 4.000 2.428 1.865 2.589 . 0 0 "[ . 1 . 2]" 1
70 1 8 HIS H 1 8 HIS HB2 . . 3.500 3.579 3.573 3.588 0.088 17 0 "[ . 1 . 2]" 1
71 1 8 HIS H 1 8 HIS HB3 . . 3.500 2.399 2.364 2.482 . 0 0 "[ . 1 . 2]" 1
72 1 8 HIS H 1 9 ASN H . . 3.800 2.742 2.666 2.770 . 0 0 "[ . 1 . 2]" 1
73 1 8 HIS HA 1 9 ASN H . . 3.500 3.460 3.442 3.474 . 0 0 "[ . 1 . 2]" 1
74 1 8 HIS HA 1 10 LEU H . . 4.400 4.269 3.649 4.440 0.040 9 0 "[ . 1 . 2]" 1
75 1 8 HIS HA 1 11 PHE QD . . 5.000 2.324 1.974 3.093 . 0 0 "[ . 1 . 2]" 1
76 1 8 HIS HB2 1 9 ASN H . . 3.800 4.061 4.024 4.089 0.289 10 0 "[ . 1 . 2]" 1
77 1 8 HIS HB2 1 11 PHE QD . . 5.000 3.700 3.483 4.337 . 0 0 "[ . 1 . 2]" 1
78 1 8 HIS HB2 1 11 PHE QE . . 4.500 4.704 4.586 4.893 0.393 14 0 "[ . 1 . 2]" 1
79 1 8 HIS HB3 1 9 ASN H . . 3.800 4.023 3.970 4.082 0.282 17 0 "[ . 1 . 2]" 1
80 1 8 HIS HD1 1 10 LEU QB . . 5.300 5.400 5.064 5.655 0.355 17 0 "[ . 1 . 2]" 1
81 1 8 HIS HD1 1 11 PHE HB2 . . 5.300 5.733 5.621 5.849 0.549 10 2 "[ . -+ . 2]" 1
82 1 9 ASN H 1 9 ASN QB . . 3.500 2.226 2.096 2.353 . 0 0 "[ . 1 . 2]" 1
83 1 9 ASN H 1 10 LEU H . . 3.800 2.412 2.197 2.621 . 0 0 "[ . 1 . 2]" 1
84 1 9 ASN H 1 11 PHE H . . 4.200 3.679 3.550 3.912 . 0 0 "[ . 1 . 2]" 1
85 1 9 ASN HA 1 10 LEU H . . 3.500 3.500 3.440 3.517 0.017 16 0 "[ . 1 . 2]" 1
86 1 9 ASN QB 1 10 LEU H . . 3.800 2.773 2.670 2.970 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU H 1 10 LEU QB . . 3.500 2.129 2.088 2.229 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU H 1 10 LEU QD . . 3.800 3.157 2.901 3.730 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU H 1 10 LEU HG . . 4.300 4.352 4.297 4.415 0.115 17 0 "[ . 1 . 2]" 1
90 1 10 LEU H 1 11 PHE H . . 3.800 2.274 2.093 2.339 . 0 0 "[ . 1 . 2]" 1
91 1 10 LEU HA 1 11 PHE H . . 3.500 3.432 3.398 3.461 . 0 0 "[ . 1 . 2]" 1
92 1 10 LEU QB 1 11 PHE H . . 3.800 3.191 2.958 3.351 . 0 0 "[ . 1 . 2]" 1
93 1 10 LEU QD 1 11 PHE H . . 4.500 2.820 2.578 3.812 . 0 0 "[ . 1 . 2]" 1
94 1 10 LEU QD 1 11 PHE QD . . 4.500 2.655 2.301 4.091 . 0 0 "[ . 1 . 2]" 1
95 1 10 LEU QD 1 11 PHE QE . . 4.800 3.769 3.453 4.822 0.022 9 0 "[ . 1 . 2]" 1
96 1 10 LEU QD 1 19 PHE QD . . 4.800 4.036 3.424 4.727 . 0 0 "[ . 1 . 2]" 1
97 1 10 LEU QD 1 19 PHE QE . . 4.800 3.822 3.391 4.845 0.045 9 0 "[ . 1 . 2]" 1
98 1 10 LEU QD 1 27 LEU QD . . 3.800 2.616 2.270 3.413 . 0 0 "[ . 1 . 2]" 1
99 1 10 LEU QD 1 27 LEU HG . . 4.800 4.805 4.468 4.990 0.190 14 0 "[ . 1 . 2]" 1
100 1 10 LEU HG 1 11 PHE H . . 4.500 4.045 3.863 4.224 . 0 0 "[ . 1 . 2]" 1
101 1 10 LEU HG 1 11 PHE QD . . 4.800 4.770 4.497 4.892 0.092 10 0 "[ . 1 . 2]" 1
102 1 10 LEU HG 1 12 ARG H . . 4.500 4.337 3.935 4.552 0.052 5 0 "[ . 1 . 2]" 1
103 1 11 PHE H 1 11 PHE QB . . 3.500 2.237 2.184 2.270 . 0 0 "[ . 1 . 2]" 1
104 1 11 PHE H 1 12 ARG H . . 4.500 4.440 4.332 4.510 0.010 4 0 "[ . 1 . 2]" 1
105 1 11 PHE HA 1 11 PHE QD . . 4.000 1.675 1.587 1.925 . 0 0 "[ . 1 . 2]" 1
106 1 11 PHE HA 1 12 ARG H . . 3.500 2.144 2.140 2.158 . 0 0 "[ . 1 . 2]" 1
107 1 11 PHE QB 1 11 PHE QE . . 4.200 3.970 3.963 3.977 . 0 0 "[ . 1 . 2]" 1
108 1 11 PHE QB 1 12 ARG H . . 3.800 3.488 3.359 3.638 . 0 0 "[ . 1 . 2]" 1
109 1 11 PHE HB2 1 19 PHE QE . . 4.000 3.981 3.889 4.132 0.132 6 0 "[ . 1 . 2]" 1
110 1 11 PHE HB3 1 19 PHE QD . . 4.700 5.025 4.932 5.181 0.481 7 0 "[ . 1 . 2]" 1
111 1 11 PHE HB3 1 19 PHE QE . . 4.500 2.807 2.704 3.026 . 0 0 "[ . 1 . 2]" 1
112 1 11 PHE QD 1 14 LEU QD . . 4.800 4.897 4.767 5.050 0.250 18 0 "[ . 1 . 2]" 1
113 1 11 PHE QD 1 15 THR HA . . 3.800 2.954 2.586 3.504 . 0 0 "[ . 1 . 2]" 1
114 1 11 PHE QD 1 27 LEU QD . . 3.800 2.597 1.913 3.263 . 0 0 "[ . 1 . 2]" 1
115 1 11 PHE QE 1 14 LEU QD . . 5.000 5.090 4.927 5.227 0.227 1 0 "[ . 1 . 2]" 1
116 1 11 PHE QE 1 14 LEU HG . . 5.200 5.302 4.990 5.433 0.233 1 0 "[ . 1 . 2]" 1
117 1 11 PHE QE 1 15 THR MG . . 4.000 2.922 2.654 3.546 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE QE 1 27 LEU QD . . 3.800 1.781 1.687 2.005 . 0 0 "[ . 1 . 2]" 1
119 1 12 ARG H 1 12 ARG QB . . 3.500 2.211 2.045 2.697 . 0 0 "[ . 1 . 2]" 1
120 1 12 ARG H 1 12 ARG QD . . 4.100 3.966 2.118 4.403 0.303 3 0 "[ . 1 . 2]" 1
121 1 12 ARG H 1 12 ARG QG . . 3.800 3.472 1.932 3.901 0.101 20 0 "[ . 1 . 2]" 1
122 1 12 ARG H 1 13 LYS H . . 3.800 3.000 2.567 3.267 . 0 0 "[ . 1 . 2]" 1
123 1 12 ARG HA 1 13 LYS H . . 3.500 3.564 3.533 3.571 0.071 3 0 "[ . 1 . 2]" 1
124 1 12 ARG QB 1 13 LYS H . . 3.800 2.378 1.959 2.872 . 0 0 "[ . 1 . 2]" 1
125 1 12 ARG QD 1 13 LYS H . . 4.200 3.858 3.344 4.447 0.247 10 0 "[ . 1 . 2]" 1
126 1 12 ARG QG 1 13 LYS H . . 4.000 2.691 2.098 4.068 0.068 5 0 "[ . 1 . 2]" 1
127 1 12 ARG QG 1 13 LYS QG . . 3.900 4.199 3.380 4.425 0.525 19 2 "[ . 1- . +2]" 1
128 1 13 LYS H 1 13 LYS QB . . 3.500 2.529 2.257 3.131 . 0 0 "[ . 1 . 2]" 1
129 1 13 LYS H 1 13 LYS QD . . 4.500 3.979 2.442 4.557 0.057 13 0 "[ . 1 . 2]" 1
130 1 13 LYS H 1 13 LYS QG . . 4.200 3.359 1.667 4.117 . 0 0 "[ . 1 . 2]" 1
131 1 13 LYS H 1 14 LEU H . . 3.800 3.117 2.743 3.821 0.021 16 0 "[ . 1 . 2]" 1
132 1 13 LYS HA 1 14 LEU H . . 3.500 3.471 3.246 3.548 0.048 5 0 "[ . 1 . 2]" 1
133 1 13 LYS QB 1 14 LEU H . . 3.900 1.858 1.663 2.064 . 0 0 "[ . 1 . 2]" 1
134 1 13 LYS QB 1 17 ARG H . . 4.500 4.150 3.475 4.681 0.181 10 0 "[ . 1 . 2]" 1
135 1 13 LYS QD 1 14 LEU H . . 4.500 3.501 2.965 4.165 . 0 0 "[ . 1 . 2]" 1
136 1 13 LYS QG 1 14 LEU H . . 4.200 2.107 1.820 2.469 . 0 0 "[ . 1 . 2]" 1
137 1 13 LYS QG 1 16 HIS H . . 5.200 5.437 5.319 5.512 0.312 6 0 "[ . 1 . 2]" 1
138 1 14 LEU H 1 14 LEU QB . . 3.500 2.363 2.231 2.424 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU H 1 14 LEU QD . . 3.800 3.711 3.579 3.811 0.011 3 0 "[ . 1 . 2]" 1
140 1 14 LEU H 1 14 LEU HG . . 4.500 4.374 4.337 4.417 . 0 0 "[ . 1 . 2]" 1
141 1 14 LEU H 1 15 THR H . . 3.800 2.963 2.833 3.203 . 0 0 "[ . 1 . 2]" 1
142 1 14 LEU HA 1 15 THR H . . 3.500 3.504 3.446 3.532 0.032 16 0 "[ . 1 . 2]" 1
143 1 14 LEU QB 1 15 THR H . . 3.800 1.961 1.853 2.057 . 0 0 "[ . 1 . 2]" 1
144 1 14 LEU QB 1 16 HIS H . . 4.500 3.730 3.126 4.016 . 0 0 "[ . 1 . 2]" 1
145 1 14 LEU QD 1 15 THR H . . 4.500 1.882 1.847 2.051 . 0 0 "[ . 1 . 2]" 1
146 1 14 LEU QD 1 16 HIS H . . 4.500 2.525 2.213 2.727 . 0 0 "[ . 1 . 2]" 1
147 1 14 LEU QD 1 16 HIS HD1 . . 3.500 3.363 2.936 3.696 0.196 5 0 "[ . 1 . 2]" 1
148 1 14 LEU QD 1 17 ARG H . . 4.500 3.056 2.815 3.429 . 0 0 "[ . 1 . 2]" 1
149 1 14 LEU QD 1 19 PHE QD . . 5.000 5.069 4.677 5.182 0.182 14 0 "[ . 1 . 2]" 1
150 1 14 LEU QD 1 19 PHE QE . . 4.800 3.676 3.489 3.926 . 0 0 "[ . 1 . 2]" 1
151 1 14 LEU HG 1 15 THR H . . 4.500 2.589 2.391 2.705 . 0 0 "[ . 1 . 2]" 1
152 1 14 LEU HG 1 16 HIS H . . 4.500 4.357 3.867 4.557 0.057 16 0 "[ . 1 . 2]" 1
153 1 15 THR H 1 15 THR HB . . 3.500 2.592 2.557 2.653 . 0 0 "[ . 1 . 2]" 1
154 1 15 THR H 1 15 THR MG . . 3.800 3.698 3.622 3.739 . 0 0 "[ . 1 . 2]" 1
155 1 15 THR H 1 16 HIS H . . 3.800 2.283 1.886 2.526 . 0 0 "[ . 1 . 2]" 1
156 1 15 THR HA 1 16 HIS H . . 3.500 3.567 3.536 3.572 0.072 16 0 "[ . 1 . 2]" 1
157 1 15 THR HB 1 16 HIS H . . 3.800 2.399 2.175 2.813 . 0 0 "[ . 1 . 2]" 1
158 1 15 THR MG 1 16 HIS H . . 4.200 2.608 2.411 2.965 . 0 0 "[ . 1 . 2]" 1
159 1 15 THR MG 1 17 ARG H . . 4.500 4.256 4.117 4.535 0.035 5 0 "[ . 1 . 2]" 1
160 1 15 THR MG 1 19 PHE QD . . 5.000 4.642 4.256 4.820 . 0 0 "[ . 1 . 2]" 1
161 1 15 THR MG 1 19 PHE QE . . 4.500 4.381 4.272 4.491 . 0 0 "[ . 1 . 2]" 1
162 1 16 HIS H 1 16 HIS HB2 . . 3.800 3.660 2.649 3.835 0.035 18 0 "[ . 1 . 2]" 1
163 1 16 HIS H 1 16 HIS HB3 . . 3.500 3.409 3.212 3.785 0.285 5 0 "[ . 1 . 2]" 1
164 1 16 HIS H 1 17 ARG H . . 3.800 2.051 1.949 2.285 . 0 0 "[ . 1 . 2]" 1
165 1 16 HIS HA 1 17 ARG H . . 3.500 3.136 2.998 3.224 . 0 0 "[ . 1 . 2]" 1
166 1 16 HIS HA 1 19 PHE H . . 3.400 3.540 3.207 3.714 0.314 12 0 "[ . 1 . 2]" 1
167 1 16 HIS HB2 1 17 ARG H . . 4.200 4.248 4.014 4.427 0.227 18 0 "[ . 1 . 2]" 1
168 1 16 HIS HB2 1 19 PHE QD . . 5.200 4.147 4.078 4.502 . 0 0 "[ . 1 . 2]" 1
169 1 16 HIS HB2 1 19 PHE QE . . 5.200 5.364 5.249 5.562 0.362 6 0 "[ . 1 . 2]" 1
170 1 16 HIS HB3 1 17 ARG H . . 4.500 4.555 4.415 4.638 0.138 6 0 "[ . 1 . 2]" 1
171 1 17 ARG H 1 17 ARG QB . . 3.500 2.198 2.063 2.319 . 0 0 "[ . 1 . 2]" 1
172 1 17 ARG H 1 17 ARG QD . . 4.000 3.446 2.071 4.179 0.179 16 0 "[ . 1 . 2]" 1
173 1 17 ARG H 1 17 ARG QG . . 4.000 3.704 2.534 4.063 0.063 9 0 "[ . 1 . 2]" 1
174 1 17 ARG H 1 18 LEU H . . 3.800 3.344 2.884 3.468 . 0 0 "[ . 1 . 2]" 1
175 1 17 ARG HA 1 18 LEU H . . 3.500 3.542 3.525 3.560 0.060 6 0 "[ . 1 . 2]" 1
176 1 17 ARG HA 1 19 PHE QD . . 4.800 4.277 4.044 4.381 . 0 0 "[ . 1 . 2]" 1
177 1 17 ARG HA 1 19 PHE QE . . 4.500 4.240 3.986 4.577 0.077 5 0 "[ . 1 . 2]" 1
178 1 17 ARG QB 1 18 LEU H . . 4.500 1.896 1.762 2.120 . 0 0 "[ . 1 . 2]" 1
179 1 17 ARG HB2 1 19 PHE QE . . 4.200 2.745 2.074 3.315 . 0 0 "[ . 1 . 2]" 1
180 1 17 ARG QD 1 18 LEU H . . 4.800 4.384 4.060 4.511 . 0 0 "[ . 1 . 2]" 1
181 1 17 ARG QG 1 18 LEU H . . 4.500 3.372 2.535 4.057 . 0 0 "[ . 1 . 2]" 1
182 1 17 ARG QG 1 19 PHE QE . . 5.000 4.242 3.396 4.552 . 0 0 "[ . 1 . 2]" 1
183 1 18 LEU H 1 18 LEU QB . . 3.500 2.874 2.270 3.015 . 0 0 "[ . 1 . 2]" 1
184 1 18 LEU H 1 18 LEU QD . . 3.800 2.432 1.740 3.887 0.087 4 0 "[ . 1 . 2]" 1
185 1 18 LEU H 1 18 LEU HG . . 4.000 2.994 2.366 4.462 0.462 4 0 "[ . 1 . 2]" 1
186 1 18 LEU H 1 19 PHE H . . 3.800 2.941 2.443 3.238 . 0 0 "[ . 1 . 2]" 1
187 1 18 LEU HA 1 19 PHE H . . 3.500 2.678 2.514 3.131 . 0 0 "[ . 1 . 2]" 1
188 1 18 LEU QB 1 19 PHE H . . 3.800 3.999 3.601 4.039 0.239 18 0 "[ . 1 . 2]" 1
189 1 18 LEU QD 1 19 PHE H . . 4.500 4.233 3.008 4.406 . 0 0 "[ . 1 . 2]" 1
190 1 18 LEU QD 1 23 PHE QE . . 3.800 3.130 2.181 3.804 0.004 10 0 "[ . 1 . 2]" 1
191 1 18 LEU HG 1 19 PHE H . . 4.500 4.242 4.073 4.576 0.076 5 0 "[ . 1 . 2]" 1
192 1 18 LEU HG 1 20 ARG H . . 5.300 4.872 3.764 5.302 0.002 19 0 "[ . 1 . 2]" 1
193 1 18 LEU HG 1 23 PHE QE . . 3.500 3.498 2.151 3.746 0.246 12 0 "[ . 1 . 2]" 1
194 1 19 PHE H 1 19 PHE QB . . 3.500 2.504 2.395 2.740 . 0 0 "[ . 1 . 2]" 1
195 1 19 PHE H 1 20 ARG H . . 3.800 2.545 2.225 2.858 . 0 0 "[ . 1 . 2]" 1
196 1 19 PHE H 1 21 ARG H . . 4.200 4.268 4.149 4.404 0.204 10 0 "[ . 1 . 2]" 1
197 1 19 PHE HA 1 19 PHE QD . . 4.000 3.135 3.048 3.217 . 0 0 "[ . 1 . 2]" 1
198 1 19 PHE HA 1 20 ARG H . . 3.500 3.113 2.945 3.301 . 0 0 "[ . 1 . 2]" 1
199 1 19 PHE HA 1 23 PHE H . . 4.500 4.342 4.149 4.503 0.003 8 0 "[ . 1 . 2]" 1
200 1 19 PHE QB 1 19 PHE QE . . 4.200 3.925 3.923 3.927 . 0 0 "[ . 1 . 2]" 1
201 1 19 PHE QB 1 20 ARG H . . 3.800 3.591 3.316 3.773 . 0 0 "[ . 1 . 2]" 1
202 1 19 PHE HB2 1 25 TYR QD . . 4.500 3.737 2.316 4.548 0.048 4 0 "[ . 1 . 2]" 1
203 1 19 PHE HB2 1 25 TYR QE . . 4.000 3.765 2.131 4.363 0.363 14 0 "[ . 1 . 2]" 1
204 1 19 PHE QE 1 23 PHE QD . . 5.000 5.192 5.064 5.308 0.308 15 0 "[ . 1 . 2]" 1
205 1 20 ARG H 1 20 ARG QB . . 3.500 2.974 2.675 3.164 . 0 0 "[ . 1 . 2]" 1
206 1 20 ARG H 1 20 ARG QD . . 4.000 3.435 2.574 4.037 0.037 16 0 "[ . 1 . 2]" 1
207 1 20 ARG H 1 20 ARG QG . . 4.000 2.327 1.987 3.355 . 0 0 "[ . 1 . 2]" 1
208 1 20 ARG H 1 21 ARG H . . 4.400 2.012 1.714 2.439 . 0 0 "[ . 1 . 2]" 1
209 1 20 ARG H 1 22 ASN H . . 4.200 4.398 4.278 4.480 0.280 20 0 "[ . 1 . 2]" 1
210 1 20 ARG HA 1 21 ARG H . . 3.500 3.179 2.921 3.520 0.020 4 0 "[ . 1 . 2]" 1
211 1 20 ARG QB 1 21 ARG H . . 4.500 3.806 3.125 4.039 . 0 0 "[ . 1 . 2]" 1
212 1 20 ARG QD 1 21 ARG H . . 4.800 4.439 3.638 4.885 0.085 14 0 "[ . 1 . 2]" 1
213 1 20 ARG QG 1 21 ARG H . . 4.500 3.307 2.208 4.495 . 0 0 "[ . 1 . 2]" 1
214 1 21 ARG H 1 21 ARG QB . . 3.500 2.396 2.152 2.603 . 0 0 "[ . 1 . 2]" 1
215 1 21 ARG H 1 21 ARG QD . . 4.000 3.490 2.040 4.047 0.047 19 0 "[ . 1 . 2]" 1
216 1 21 ARG H 1 21 ARG QG . . 4.000 2.683 2.118 3.721 . 0 0 "[ . 1 . 2]" 1
217 1 21 ARG H 1 22 ASN H . . 3.800 2.608 1.970 3.320 . 0 0 "[ . 1 . 2]" 1
218 1 21 ARG H 1 23 PHE H . . 4.200 3.669 2.967 4.252 0.052 5 0 "[ . 1 . 2]" 1
219 1 21 ARG HA 1 22 ASN H . . 3.500 3.560 3.527 3.572 0.072 7 0 "[ . 1 . 2]" 1
220 1 21 ARG QB 1 22 ASN H . . 4.500 2.266 1.888 2.599 . 0 0 "[ . 1 . 2]" 1
221 1 21 ARG HB2 1 23 PHE QE . . 4.500 4.594 4.172 4.769 0.269 18 0 "[ . 1 . 2]" 1
222 1 21 ARG QD 1 22 ASN H . . 4.800 4.527 3.911 4.803 0.003 5 0 "[ . 1 . 2]" 1
223 1 21 ARG QG 1 22 ASN H . . 4.500 3.980 3.768 4.241 . 0 0 "[ . 1 . 2]" 1
224 1 22 ASN H 1 22 ASN QB . . 3.500 2.383 2.240 2.669 . 0 0 "[ . 1 . 2]" 1
225 1 22 ASN H 1 23 PHE H . . 4.400 2.109 1.827 2.580 . 0 0 "[ . 1 . 2]" 1
226 1 22 ASN HA 1 23 PHE H . . 3.500 3.482 2.859 3.570 0.070 6 0 "[ . 1 . 2]" 1
227 1 22 ASN QB 1 23 PHE H . . 3.800 2.755 2.223 3.822 0.022 4 0 "[ . 1 . 2]" 1
228 1 23 PHE H 1 23 PHE QB . . 3.500 2.954 2.367 3.135 . 0 0 "[ . 1 . 2]" 1
229 1 23 PHE H 1 24 GLY H . . 4.400 4.176 4.022 4.377 . 0 0 "[ . 1 . 2]" 1
230 1 23 PHE HA 1 23 PHE QD . . 4.000 3.319 2.908 3.693 . 0 0 "[ . 1 . 2]" 1
231 1 23 PHE HA 1 24 GLY H . . 3.500 2.190 2.146 2.241 . 0 0 "[ . 1 . 2]" 1
232 1 23 PHE HA 1 25 TYR H . . 4.700 4.997 4.772 5.109 0.409 15 0 "[ . 1 . 2]" 1
233 1 23 PHE QB 1 23 PHE QE . . 4.200 3.931 3.924 3.942 . 0 0 "[ . 1 . 2]" 1
234 1 23 PHE QB 1 24 GLY H . . 3.800 3.555 3.257 3.744 . 0 0 "[ . 1 . 2]" 1
235 1 23 PHE QD 1 25 TYR HA . . 5.300 4.727 4.052 5.301 0.001 14 0 "[ . 1 . 2]" 1
236 1 23 PHE QD 1 26 THR MG . . 4.400 3.618 2.701 4.348 . 0 0 "[ . 1 . 2]" 1
237 1 23 PHE QD 1 27 LEU QD . . 4.800 4.053 3.308 4.966 0.166 11 0 "[ . 1 . 2]" 1
238 1 24 GLY H 1 25 TYR H . . 3.800 3.805 3.520 4.146 0.346 15 0 "[ . 1 . 2]" 1
239 1 24 GLY QA 1 25 TYR H . . 3.500 2.251 2.226 2.351 . 0 0 "[ . 1 . 2]" 1
240 1 25 TYR H 1 25 TYR QB . . 3.500 2.512 2.253 2.695 . 0 0 "[ . 1 . 2]" 1
241 1 25 TYR H 1 26 THR H . . 3.800 3.525 2.866 4.025 0.225 15 0 "[ . 1 . 2]" 1
242 1 25 TYR H 1 27 LEU H . . 5.300 5.210 4.778 5.599 0.299 4 0 "[ . 1 . 2]" 1
243 1 25 TYR HA 1 25 TYR QD . . 4.000 2.322 1.778 3.091 . 0 0 "[ . 1 . 2]" 1
244 1 25 TYR HA 1 26 THR H . . 3.500 2.386 2.190 2.615 . 0 0 "[ . 1 . 2]" 1
245 1 25 TYR QB 1 25 TYR QE . . 4.500 3.957 3.935 3.985 . 0 0 "[ . 1 . 2]" 1
246 1 25 TYR QB 1 26 THR H . . 3.800 3.957 3.866 4.027 0.227 13 0 "[ . 1 . 2]" 1
247 1 25 TYR QD 1 27 LEU QB . . 3.800 3.227 2.739 3.848 0.048 4 0 "[ . 1 . 2]" 1
248 1 25 TYR QD 1 27 LEU QD . . 5.300 3.145 2.776 3.649 . 0 0 "[ . 1 . 2]" 1
249 1 25 TYR QD 1 27 LEU HG . . 3.800 2.834 2.005 3.678 . 0 0 "[ . 1 . 2]" 1
250 1 25 TYR QD 1 28 ARG HB3 . . 4.800 3.282 1.998 4.496 . 0 0 "[ . 1 . 2]" 1
251 1 25 TYR QE 1 27 LEU HA . . 5.300 5.343 4.825 5.552 0.252 14 0 "[ . 1 . 2]" 1
252 1 25 TYR QE 1 27 LEU QB . . 4.500 2.717 2.426 3.442 . 0 0 "[ . 1 . 2]" 1
253 1 25 TYR QE 1 27 LEU QD . . 3.500 2.153 1.808 2.451 . 0 0 "[ . 1 . 2]" 1
254 1 25 TYR QE 1 27 LEU HG . . 3.500 3.190 2.680 3.548 0.048 11 0 "[ . 1 . 2]" 1
255 1 25 TYR QE 1 28 ARG HA . . 5.000 4.301 2.510 5.076 0.076 9 0 "[ . 1 . 2]" 1
256 1 25 TYR QE 1 28 ARG HB3 . . 5.000 4.656 3.539 5.035 0.035 5 0 "[ . 1 . 2]" 1
257 1 26 THR H 1 26 THR HB . . 3.500 2.430 2.159 2.700 . 0 0 "[ . 1 . 2]" 1
258 1 26 THR H 1 26 THR MG . . 3.800 2.398 1.878 2.936 . 0 0 "[ . 1 . 2]" 1
259 1 26 THR H 1 27 LEU H . . 3.800 2.547 2.259 2.807 . 0 0 "[ . 1 . 2]" 1
260 1 26 THR HA 1 27 LEU H . . 3.500 3.409 3.337 3.478 . 0 0 "[ . 1 . 2]" 1
261 1 26 THR HB 1 27 LEU H . . 3.800 4.030 3.857 4.167 0.367 19 0 "[ . 1 . 2]" 1
262 1 26 THR MG 1 27 LEU H . . 4.200 2.507 2.313 2.704 . 0 0 "[ . 1 . 2]" 1
263 1 26 THR MG 1 28 ARG H . . 4.800 4.351 4.264 4.574 . 0 0 "[ . 1 . 2]" 1
264 1 27 LEU H 1 27 LEU QB . . 3.500 2.770 2.559 2.890 . 0 0 "[ . 1 . 2]" 1
265 1 27 LEU H 1 27 LEU QD . . 3.800 2.320 2.024 2.944 . 0 0 "[ . 1 . 2]" 1
266 1 27 LEU H 1 27 LEU HG . . 4.000 1.902 1.802 2.083 . 0 0 "[ . 1 . 2]" 1
267 1 27 LEU H 1 28 ARG H . . 3.800 2.612 2.474 2.789 . 0 0 "[ . 1 . 2]" 1
268 1 27 LEU HA 1 28 ARG H . . 3.500 3.437 3.253 3.551 0.051 5 0 "[ . 1 . 2]" 1
269 1 27 LEU QB 1 28 ARG H . . 3.800 3.022 2.525 3.789 . 0 0 "[ . 1 . 2]" 1
270 1 27 LEU QD 1 28 ARG H . . 4.500 3.970 3.734 4.239 . 0 0 "[ . 1 . 2]" 1
271 1 27 LEU HG 1 28 ARG H . . 4.500 3.804 3.170 4.356 . 0 0 "[ . 1 . 2]" 1
272 1 28 ARG H 1 28 ARG QB . . 3.500 2.294 2.073 2.420 . 0 0 "[ . 1 . 2]" 1
273 1 28 ARG H 1 28 ARG QD . . 4.000 3.589 3.284 4.061 0.061 5 0 "[ . 1 . 2]" 1
274 1 28 ARG H 1 28 ARG QG . . 4.000 2.802 2.239 4.054 0.054 5 0 "[ . 1 . 2]" 1
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