NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369179 |
1b9u   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b9u
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 249
_Distance_constraint_stats_list.Viol_count 336
_Distance_constraint_stats_list.Viol_total 90.371
_Distance_constraint_stats_list.Viol_max 0.141
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0269
_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 ASN 0.000 0.000 . 0 "[ . 1]"
1 3 LEU 0.474 0.069 10 0 "[ . 1]"
1 4 ASN 0.717 0.096 4 0 "[ . 1]"
1 5 ALA 0.728 0.047 1 0 "[ . 1]"
1 6 THR 0.502 0.069 10 0 "[ . 1]"
1 7 ILE 0.203 0.020 10 0 "[ . 1]"
1 8 LEU 0.090 0.016 10 0 "[ . 1]"
1 9 GLY 0.640 0.033 6 0 "[ . 1]"
1 10 GLN 0.639 0.047 6 0 "[ . 1]"
1 11 ALA 0.385 0.028 8 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 ALA 0.306 0.027 8 0 "[ . 1]"
1 14 PHE 0.524 0.028 8 0 "[ . 1]"
1 15 VAL 0.453 0.029 1 0 "[ . 1]"
1 16 LEU 0.714 0.046 3 0 "[ . 1]"
1 17 PHE 1.128 0.115 2 0 "[ . 1]"
1 18 VAL 1.456 0.115 2 0 "[ . 1]"
1 19 LEU 1.394 0.141 5 0 "[ . 1]"
1 20 PHE 0.303 0.040 5 0 "[ . 1]"
1 21 CYS 0.182 0.019 4 0 "[ . 1]"
1 22 MET 0.414 0.066 8 0 "[ . 1]"
1 23 LYS 1.135 0.054 1 0 "[ . 1]"
1 24 TYR 0.015 0.011 1 0 "[ . 1]"
1 25 VAL 0.480 0.053 10 0 "[ . 1]"
1 26 TRP 0.451 0.054 1 0 "[ . 1]"
1 27 PRO 0.000 0.000 . 0 "[ . 1]"
1 28 PRO 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 0.518 0.046 8 0 "[ . 1]"
1 30 MET 0.556 0.046 8 0 "[ . 1]"
1 31 ALA 0.236 0.022 8 0 "[ . 1]"
1 32 ALA 0.318 0.038 10 0 "[ . 1]"
1 33 ILE 0.047 0.011 3 0 "[ . 1]"
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 ASN HA 1 3 LEU H . . 2.960 2.461 2.212 2.639 . 0 0 "[ . 1]" 1
2 1 3 LEU H 1 3 LEU QB . . 3.480 2.507 2.226 2.955 . 0 0 "[ . 1]" 1
3 1 3 LEU H 1 4 ASN H . . 3.390 3.364 2.864 3.452 0.062 1 0 "[ . 1]" 1
4 1 3 LEU HA 1 6 THR H . . 4.420 4.221 3.537 4.489 0.069 10 0 "[ . 1]" 1
5 1 4 ASN H 1 4 ASN HB2 . . 3.330 2.395 2.169 3.371 0.041 5 0 "[ . 1]" 1
6 1 4 ASN H 1 4 ASN QB . . 3.040 2.261 2.117 2.802 . 0 0 "[ . 1]" 1
7 1 4 ASN H 1 4 ASN HB3 . . 3.330 2.916 2.636 3.426 0.096 4 0 "[ . 1]" 1
8 1 4 ASN HA 1 7 ILE H . . 4.380 3.582 3.312 3.759 . 0 0 "[ . 1]" 1
9 1 4 ASN HA 1 7 ILE HB . . 3.610 3.064 2.866 3.330 . 0 0 "[ . 1]" 1
10 1 4 ASN QB 1 5 ALA H . . 3.280 2.218 2.017 2.572 . 0 0 "[ . 1]" 1
11 1 4 ASN QB 1 5 ALA MB . . 5.920 3.650 3.540 3.924 . 0 0 "[ . 1]" 1
12 1 4 ASN HB2 1 5 ALA H . . 3.550 3.489 2.642 3.597 0.047 1 0 "[ . 1]" 1
13 1 4 ASN HB3 1 5 ALA H . . 3.550 2.332 2.029 3.529 . 0 0 "[ . 1]" 1
14 1 5 ALA H 1 6 THR H . . 2.860 2.879 2.868 2.894 0.034 1 0 "[ . 1]" 1
15 1 5 ALA HA 1 9 GLY H . . 3.640 3.663 3.653 3.673 0.033 6 0 "[ . 1]" 1
16 1 6 THR H 1 6 THR HB . . 3.110 2.544 2.450 2.617 . 0 0 "[ . 1]" 1
17 1 6 THR H 1 7 ILE H . . 2.800 2.576 2.487 2.752 . 0 0 "[ . 1]" 1
18 1 6 THR HA 1 7 ILE H . . 3.580 3.555 3.536 3.586 0.006 9 0 "[ . 1]" 1
19 1 6 THR HA 1 9 GLY H . . 3.420 3.430 3.421 3.444 0.024 9 0 "[ . 1]" 1
20 1 6 THR HB 1 7 ILE H . . 3.330 3.096 2.966 3.213 . 0 0 "[ . 1]" 1
21 1 6 THR MG 1 7 ILE H . . 6.190 3.870 3.705 4.017 . 0 0 "[ . 1]" 1
22 1 6 THR MG 1 10 GLN QG . . 7.410 3.635 2.908 4.990 . 0 0 "[ . 1]" 1
23 1 7 ILE H 1 7 ILE HB . . 2.990 2.461 2.342 2.564 . 0 0 "[ . 1]" 1
24 1 7 ILE H 1 7 ILE HG12 . . 4.510 3.121 2.373 4.047 . 0 0 "[ . 1]" 1
25 1 7 ILE H 1 7 ILE QG . . 4.020 2.532 2.351 3.592 . 0 0 "[ . 1]" 1
26 1 7 ILE H 1 7 ILE HG13 . . 4.510 3.304 2.404 4.018 . 0 0 "[ . 1]" 1
27 1 7 ILE H 1 8 LEU H . . 2.990 2.285 2.253 2.365 . 0 0 "[ . 1]" 1
28 1 7 ILE H 1 8 LEU QB . . 3.930 3.602 3.573 3.627 . 0 0 "[ . 1]" 1
29 1 7 ILE HA 1 7 ILE QG . . 3.940 2.782 2.428 3.172 . 0 0 "[ . 1]" 1
30 1 7 ILE HA 1 10 GLN H . . 3.240 3.251 3.245 3.260 0.020 10 0 "[ . 1]" 1
31 1 7 ILE HA 1 10 GLN HB2 . . 3.890 2.643 2.335 3.347 . 0 0 "[ . 1]" 1
32 1 7 ILE HA 1 10 GLN QB . . 3.480 2.371 2.317 2.471 . 0 0 "[ . 1]" 1
33 1 7 ILE HA 1 10 GLN HB3 . . 3.890 3.458 2.511 3.908 0.018 4 0 "[ . 1]" 1
34 1 7 ILE HA 1 11 ALA H . . 4.170 4.051 3.989 4.175 0.005 7 0 "[ . 1]" 1
35 1 7 ILE HB 1 8 LEU H . . 3.140 2.421 2.301 2.540 . 0 0 "[ . 1]" 1
36 1 7 ILE HB 1 8 LEU QB . . 4.920 3.953 3.843 4.073 . 0 0 "[ . 1]" 1
37 1 7 ILE MG 1 11 ALA H . . 6.530 4.162 4.095 4.206 . 0 0 "[ . 1]" 1
38 1 8 LEU H 1 8 LEU HA . . 2.830 2.777 2.753 2.784 . 0 0 "[ . 1]" 1
39 1 8 LEU H 1 8 LEU QB . . 3.450 2.082 2.051 2.098 . 0 0 "[ . 1]" 1
40 1 8 LEU H 1 9 GLY H . . 3.240 3.005 2.992 3.051 . 0 0 "[ . 1]" 1
41 1 8 LEU HA 1 11 ALA H . . 3.610 3.619 3.610 3.626 0.016 10 0 "[ . 1]" 1
42 1 8 LEU HA 1 11 ALA MB . . 3.740 2.709 2.683 2.745 . 0 0 "[ . 1]" 1
43 1 8 LEU QB 1 9 GLY H . . 3.990 2.291 2.253 2.330 . 0 0 "[ . 1]" 1
44 1 8 LEU QB 1 9 GLY QA . . 5.080 3.787 3.770 3.807 . 0 0 "[ . 1]" 1
45 1 9 GLY H 1 9 GLY HA2 . . 2.800 2.813 2.807 2.816 0.016 5 0 "[ . 1]" 1
46 1 9 GLY H 1 9 GLY HA3 . . 2.800 2.308 2.305 2.312 . 0 0 "[ . 1]" 1
47 1 9 GLY H 1 10 GLN H . . 2.800 2.818 2.810 2.824 0.024 6 0 "[ . 1]" 1
48 1 9 GLY QA 1 12 ILE HB . . 4.490 2.096 2.091 2.103 . 0 0 "[ . 1]" 1
49 1 9 GLY QA 1 12 ILE MD . . 6.330 4.075 4.068 4.081 . 0 0 "[ . 1]" 1
50 1 9 GLY QA 1 12 ILE MG . . 7.410 3.388 3.374 3.395 . 0 0 "[ . 1]" 1
51 1 9 GLY QA 1 13 ALA H . . 5.260 3.769 3.760 3.782 . 0 0 "[ . 1]" 1
52 1 9 GLY HA2 1 12 ILE MD . . 6.530 4.192 4.183 4.199 . 0 0 "[ . 1]" 1
53 1 9 GLY HA3 1 12 ILE MD . . 6.530 5.559 5.557 5.560 . 0 0 "[ . 1]" 1
54 1 10 GLN H 1 10 GLN HB2 . . 3.450 2.316 2.159 2.593 . 0 0 "[ . 1]" 1
55 1 10 GLN H 1 10 GLN QB . . 3.050 2.207 2.130 2.266 . 0 0 "[ . 1]" 1
56 1 10 GLN H 1 10 GLN HB3 . . 3.450 3.176 2.498 3.497 0.047 6 0 "[ . 1]" 1
57 1 10 GLN H 1 10 GLN QG . . 5.110 3.209 2.569 4.074 . 0 0 "[ . 1]" 1
58 1 10 GLN H 1 11 ALA H . . 2.800 2.723 2.696 2.742 . 0 0 "[ . 1]" 1
59 1 10 GLN HA 1 13 ALA H . . 3.640 3.347 3.275 3.396 . 0 0 "[ . 1]" 1
60 1 10 GLN QB 1 11 ALA H . . 3.560 2.638 2.596 2.698 . 0 0 "[ . 1]" 1
61 1 10 GLN HB2 1 11 ALA H . . 3.980 3.160 2.704 3.982 0.002 10 0 "[ . 1]" 1
62 1 10 GLN HB3 1 11 ALA H . . 3.980 3.115 2.645 3.431 . 0 0 "[ . 1]" 1
63 1 11 ALA H 1 11 ALA HA . . 2.860 2.862 2.860 2.864 0.004 5 0 "[ . 1]" 1
64 1 11 ALA H 1 12 ILE H . . 2.800 2.738 2.719 2.764 . 0 0 "[ . 1]" 1
65 1 11 ALA HA 1 14 PHE H . . 3.210 3.237 3.236 3.238 0.028 8 0 "[ . 1]" 1
66 1 11 ALA HA 1 14 PHE HB2 . . 3.390 3.327 3.310 3.340 . 0 0 "[ . 1]" 1
67 1 11 ALA HA 1 14 PHE QB . . 3.100 2.357 2.347 2.366 . 0 0 "[ . 1]" 1
68 1 11 ALA HA 1 14 PHE HB3 . . 3.390 2.411 2.399 2.420 . 0 0 "[ . 1]" 1
69 1 12 ILE H 1 12 ILE HB . . 2.800 2.323 2.314 2.330 . 0 0 "[ . 1]" 1
70 1 12 ILE H 1 12 ILE HG12 . . 4.420 2.558 2.540 2.574 . 0 0 "[ . 1]" 1
71 1 12 ILE H 1 12 ILE QG . . 3.710 2.512 2.495 2.526 . 0 0 "[ . 1]" 1
72 1 12 ILE H 1 12 ILE HG13 . . 4.420 3.668 3.657 3.676 . 0 0 "[ . 1]" 1
73 1 12 ILE H 1 13 ALA H . . 2.930 2.704 2.701 2.707 . 0 0 "[ . 1]" 1
74 1 12 ILE H 1 13 ALA MB . . 5.230 4.278 4.276 4.280 . 0 0 "[ . 1]" 1
75 1 12 ILE H 1 16 LEU QD . . 8.100 5.468 5.464 5.473 . 0 0 "[ . 1]" 1
76 1 12 ILE HA 1 12 ILE QG . . 3.780 2.700 2.672 2.717 . 0 0 "[ . 1]" 1
77 1 12 ILE HA 1 15 VAL H . . 4.110 3.452 3.443 3.463 . 0 0 "[ . 1]" 1
78 1 12 ILE HA 1 15 VAL HB . . 3.080 2.816 2.796 2.839 . 0 0 "[ . 1]" 1
79 1 12 ILE HA 1 15 VAL MG1 . . 5.720 4.161 4.137 4.187 . 0 0 "[ . 1]" 1
80 1 12 ILE HA 1 15 VAL QG . . 5.130 3.584 3.564 3.604 . 0 0 "[ . 1]" 1
81 1 12 ILE HA 1 15 VAL MG2 . . 5.720 3.912 3.891 3.932 . 0 0 "[ . 1]" 1
82 1 12 ILE HA 1 16 LEU QD . . 7.290 3.892 3.880 3.905 . 0 0 "[ . 1]" 1
83 1 12 ILE HB 1 13 ALA H . . 3.140 2.593 2.576 2.609 . 0 0 "[ . 1]" 1
84 1 12 ILE MD 1 16 LEU H . . 5.410 4.303 4.296 4.306 . 0 0 "[ . 1]" 1
85 1 12 ILE MD 1 16 LEU HG . . 4.110 3.293 3.288 3.295 . 0 0 "[ . 1]" 1
86 1 12 ILE MG 1 13 ALA H . . 6.430 3.000 2.988 3.008 . 0 0 "[ . 1]" 1
87 1 12 ILE MG 1 13 ALA HA . . 6.530 3.265 3.254 3.270 . 0 0 "[ . 1]" 1
88 1 13 ALA H 1 13 ALA HA . . 2.800 2.805 2.804 2.806 0.006 5 0 "[ . 1]" 1
89 1 13 ALA H 1 14 PHE H . . 2.800 2.826 2.825 2.827 0.027 8 0 "[ . 1]" 1
90 1 14 PHE H 1 14 PHE HB2 . . 2.800 2.540 2.532 2.553 . 0 0 "[ . 1]" 1
91 1 14 PHE H 1 14 PHE HB3 . . 2.800 2.463 2.455 2.469 . 0 0 "[ . 1]" 1
92 1 14 PHE H 1 15 VAL QG . . 7.990 4.427 4.411 4.441 . 0 0 "[ . 1]" 1
93 1 14 PHE QB 1 18 VAL QG . . 8.970 4.214 4.188 4.228 . 0 0 "[ . 1]" 1
94 1 14 PHE QD 1 15 VAL QG . . 10.210 2.330 2.321 2.341 . 0 0 "[ . 1]" 1
95 1 14 PHE QD 1 18 VAL QG . . 9.400 3.300 3.274 3.313 . 0 0 "[ . 1]" 1
96 1 14 PHE QE 1 15 VAL QG . . 10.210 3.646 3.631 3.658 . 0 0 "[ . 1]" 1
97 1 15 VAL H 1 15 VAL HB . . 2.800 2.384 2.378 2.389 . 0 0 "[ . 1]" 1
98 1 15 VAL H 1 16 LEU H . . 2.800 2.827 2.826 2.829 0.029 1 0 "[ . 1]" 1
99 1 15 VAL H 1 18 VAL QG . . 8.090 4.557 4.525 4.578 . 0 0 "[ . 1]" 1
100 1 15 VAL HA 1 18 VAL H . . 3.520 3.538 3.537 3.540 0.020 3 0 "[ . 1]" 1
101 1 15 VAL HA 1 18 VAL HB . . 3.050 2.443 2.408 2.464 . 0 0 "[ . 1]" 1
102 1 15 VAL HA 1 18 VAL QG . . 6.880 3.145 3.111 3.177 . 0 0 "[ . 1]" 1
103 1 15 VAL HB 1 16 LEU H . . 3.270 2.649 2.637 2.663 . 0 0 "[ . 1]" 1
104 1 15 VAL QG 1 16 LEU H . . 5.660 3.079 3.065 3.097 . 0 0 "[ . 1]" 1
105 1 15 VAL QG 1 16 LEU HA . . 8.090 3.432 3.417 3.442 . 0 0 "[ . 1]" 1
106 1 15 VAL QG 1 19 LEU H . . 6.210 3.749 3.680 3.804 . 0 0 "[ . 1]" 1
107 1 15 VAL MG1 1 16 LEU H . . 6.220 3.192 3.174 3.215 . 0 0 "[ . 1]" 1
108 1 15 VAL MG1 1 19 LEU H . . 6.530 3.835 3.760 3.894 . 0 0 "[ . 1]" 1
109 1 15 VAL MG2 1 16 LEU H . . 6.220 4.044 4.039 4.052 . 0 0 "[ . 1]" 1
110 1 15 VAL MG2 1 19 LEU H . . 6.530 5.289 5.230 5.344 . 0 0 "[ . 1]" 1
111 1 16 LEU H 1 16 LEU HA . . 2.860 2.804 2.802 2.806 . 0 0 "[ . 1]" 1
112 1 16 LEU HA 1 16 LEU HG . . 2.930 2.974 2.973 2.976 0.046 3 0 "[ . 1]" 1
113 1 16 LEU HA 1 20 PHE H . . 4.290 3.817 3.792 3.845 . 0 0 "[ . 1]" 1
114 1 16 LEU QD 1 17 PHE H . . 8.100 4.197 4.179 4.208 . 0 0 "[ . 1]" 1
115 1 16 LEU HG 1 17 PHE H . . 5.310 4.639 4.627 4.647 . 0 0 "[ . 1]" 1
116 1 17 PHE H 1 17 PHE HB2 . . 2.900 2.274 2.261 2.284 . 0 0 "[ . 1]" 1
117 1 17 PHE H 1 17 PHE HB3 . . 2.900 2.756 2.748 2.764 . 0 0 "[ . 1]" 1
118 1 17 PHE H 1 18 VAL H . . 3.830 2.830 2.824 2.837 . 0 0 "[ . 1]" 1
119 1 17 PHE HA 1 20 PHE H . . 4.170 3.758 3.713 3.827 . 0 0 "[ . 1]" 1
120 1 17 PHE QB 1 20 PHE QD . . 7.540 5.739 5.683 5.910 . 0 0 "[ . 1]" 1
121 1 17 PHE HB2 1 18 VAL H . . 3.240 3.353 3.350 3.355 0.115 2 0 "[ . 1]" 1
122 1 17 PHE HB3 1 18 VAL H . . 3.240 2.084 2.075 2.092 . 0 0 "[ . 1]" 1
123 1 17 PHE QD 1 18 VAL MG1 . . 8.650 4.936 4.896 4.988 . 0 0 "[ . 1]" 1
124 1 17 PHE QD 1 18 VAL MG2 . . 8.650 3.125 3.056 3.196 . 0 0 "[ . 1]" 1
125 1 17 PHE QD 1 21 CYS H . . 7.620 4.733 4.697 4.785 . 0 0 "[ . 1]" 1
126 1 18 VAL H 1 18 VAL HA . . 2.930 2.808 2.805 2.811 . 0 0 "[ . 1]" 1
127 1 18 VAL H 1 18 VAL HB . . 2.800 2.487 2.480 2.498 . 0 0 "[ . 1]" 1
128 1 18 VAL H 1 18 VAL MG1 . . 4.730 3.822 3.819 3.827 . 0 0 "[ . 1]" 1
129 1 18 VAL H 1 18 VAL QG . . 4.210 2.216 2.205 2.233 . 0 0 "[ . 1]" 1
130 1 18 VAL H 1 18 VAL MG2 . . 4.730 2.231 2.219 2.248 . 0 0 "[ . 1]" 1
131 1 18 VAL HA 1 19 LEU QD . . 7.040 4.981 4.901 5.032 . 0 0 "[ . 1]" 1
132 1 18 VAL HA 1 21 CYS H . . 3.580 3.595 3.587 3.599 0.019 4 0 "[ . 1]" 1
133 1 18 VAL HA 1 21 CYS QB . . 4.360 2.826 2.738 2.938 . 0 0 "[ . 1]" 1
134 1 18 VAL HB 1 19 LEU H . . 2.800 2.710 2.633 2.794 . 0 0 "[ . 1]" 1
135 1 18 VAL HB 1 19 LEU QD . . 5.310 3.884 3.738 3.945 . 0 0 "[ . 1]" 1
136 1 18 VAL QG 1 22 MET QB . . 7.910 3.700 3.367 4.237 . 0 0 "[ . 1]" 1
137 1 19 LEU H 1 19 LEU HA . . 2.900 2.886 2.868 2.902 0.002 4 0 "[ . 1]" 1
138 1 19 LEU H 1 19 LEU QB . . 3.450 2.537 2.497 2.621 . 0 0 "[ . 1]" 1
139 1 19 LEU H 1 19 LEU HG . . 4.540 2.290 2.230 2.351 . 0 0 "[ . 1]" 1
140 1 19 LEU HA 1 19 LEU HG . . 3.700 3.119 3.071 3.241 . 0 0 "[ . 1]" 1
141 1 19 LEU HA 1 22 MET QB . . 3.900 2.045 1.971 2.146 . 0 0 "[ . 1]" 1
142 1 19 LEU QB 1 20 PHE H . . 4.120 2.746 2.694 2.792 . 0 0 "[ . 1]" 1
143 1 19 LEU QB 1 22 MET H . . 4.400 4.072 4.054 4.085 . 0 0 "[ . 1]" 1
144 1 19 LEU QB 1 23 LYS H . . 5.200 4.617 4.597 4.654 . 0 0 "[ . 1]" 1
145 1 19 LEU HB2 1 19 LEU HG . . 2.800 2.461 2.423 2.480 . 0 0 "[ . 1]" 1
146 1 19 LEU HB3 1 19 LEU HG . . 2.800 2.939 2.937 2.941 0.141 5 0 "[ . 1]" 1
147 1 19 LEU QD 1 22 MET QG . . 8.670 3.573 3.073 3.788 . 0 0 "[ . 1]" 1
148 1 19 LEU HG 1 20 PHE H . . 5.190 4.392 4.312 4.430 . 0 0 "[ . 1]" 1
149 1 20 PHE H 1 20 PHE HB2 . . 3.050 2.546 2.519 2.556 . 0 0 "[ . 1]" 1
150 1 20 PHE H 1 20 PHE QB . . 2.810 2.231 2.217 2.250 . 0 0 "[ . 1]" 1
151 1 20 PHE H 1 20 PHE HB3 . . 3.050 2.467 2.451 2.523 . 0 0 "[ . 1]" 1
152 1 20 PHE H 1 21 CYS H . . 2.800 2.778 2.753 2.802 0.002 8 0 "[ . 1]" 1
153 1 20 PHE HA 1 23 LYS H . . 4.420 3.420 3.334 3.497 . 0 0 "[ . 1]" 1
154 1 20 PHE HA 1 23 LYS HB2 . . 4.200 4.224 4.207 4.240 0.040 5 0 "[ . 1]" 1
155 1 20 PHE HA 1 23 LYS HB3 . . 4.200 3.763 3.005 4.214 0.014 10 0 "[ . 1]" 1
156 1 20 PHE HA 1 24 TYR QD . . 6.990 4.118 2.204 4.750 . 0 0 "[ . 1]" 1
157 1 20 PHE QB 1 21 CYS H . . 3.990 2.673 2.632 2.733 . 0 0 "[ . 1]" 1
158 1 20 PHE QD 1 21 CYS H . . 7.620 3.315 3.238 3.380 . 0 0 "[ . 1]" 1
159 1 20 PHE QD 1 21 CYS HA . . 7.620 3.528 3.380 3.650 . 0 0 "[ . 1]" 1
160 1 20 PHE QD 1 24 TYR QD . . 9.760 3.528 2.765 3.742 . 0 0 "[ . 1]" 1
161 1 20 PHE QD 1 25 VAL QG . . 9.930 3.095 2.827 3.298 . 0 0 "[ . 1]" 1
162 1 21 CYS H 1 21 CYS HB2 . . 3.240 2.552 2.522 2.580 . 0 0 "[ . 1]" 1
163 1 21 CYS H 1 21 CYS HB3 . . 3.240 2.647 2.600 2.702 . 0 0 "[ . 1]" 1
164 1 21 CYS H 1 22 MET H . . 2.800 2.796 2.770 2.811 0.011 8 0 "[ . 1]" 1
165 1 21 CYS HA 1 24 TYR H . . 4.480 4.244 4.076 4.401 . 0 0 "[ . 1]" 1
166 1 21 CYS HA 1 25 VAL H . . 3.390 3.322 3.263 3.393 0.003 1 0 "[ . 1]" 1
167 1 21 CYS HA 1 25 VAL HB . . 2.860 2.345 2.271 2.457 . 0 0 "[ . 1]" 1
168 1 21 CYS HA 1 26 TRP H . . 4.660 4.108 3.992 4.223 . 0 0 "[ . 1]" 1
169 1 21 CYS QB 1 22 MET H . . 4.520 2.896 2.836 2.968 . 0 0 "[ . 1]" 1
170 1 22 MET H 1 22 MET HA . . 2.800 2.838 2.820 2.866 0.066 8 0 "[ . 1]" 1
171 1 22 MET H 1 22 MET HB2 . . 3.860 2.412 2.315 2.571 . 0 0 "[ . 1]" 1
172 1 22 MET H 1 22 MET QB . . 3.260 2.313 2.195 2.522 . 0 0 "[ . 1]" 1
173 1 22 MET H 1 22 MET HB3 . . 3.860 3.071 2.681 3.649 . 0 0 "[ . 1]" 1
174 1 22 MET H 1 22 MET QG . . 4.990 3.332 2.370 3.964 . 0 0 "[ . 1]" 1
175 1 22 MET H 1 23 LYS H . . 3.330 2.747 2.680 2.787 . 0 0 "[ . 1]" 1
176 1 22 MET HA 1 23 LYS H . . 3.480 3.460 3.429 3.483 0.003 2 0 "[ . 1]" 1
177 1 22 MET HA 1 26 TRP QB . . 3.960 3.397 3.339 3.412 . 0 0 "[ . 1]" 1
178 1 22 MET HA 1 26 TRP HE1 . . 5.500 3.479 3.235 3.736 . 0 0 "[ . 1]" 1
179 1 23 LYS H 1 23 LYS HB2 . . 3.390 2.681 2.573 2.862 . 0 0 "[ . 1]" 1
180 1 23 LYS H 1 23 LYS QB . . 3.160 2.486 2.413 2.549 . 0 0 "[ . 1]" 1
181 1 23 LYS H 1 23 LYS HB3 . . 3.390 3.042 2.599 3.349 . 0 0 "[ . 1]" 1
182 1 23 LYS H 1 24 TYR H . . 2.960 2.232 2.113 2.389 . 0 0 "[ . 1]" 1
183 1 23 LYS HA 1 25 VAL H . . 4.040 4.088 4.078 4.093 0.053 10 0 "[ . 1]" 1
184 1 23 LYS HA 1 26 TRP H . . 3.900 3.933 3.921 3.954 0.054 1 0 "[ . 1]" 1
185 1 23 LYS HA 1 26 TRP QB . . 3.710 3.006 2.976 3.032 . 0 0 "[ . 1]" 1
186 1 23 LYS HA 1 27 PRO QG . . 4.400 3.465 3.269 3.899 . 0 0 "[ . 1]" 1
187 1 23 LYS QB 1 24 TYR QE . . 8.510 5.928 3.413 6.601 . 0 0 "[ . 1]" 1
188 1 23 LYS HB2 1 24 TYR H . . 3.790 3.557 3.391 3.801 0.011 1 0 "[ . 1]" 1
189 1 23 LYS HB2 1 24 TYR QD . . 7.640 5.803 4.146 6.236 . 0 0 "[ . 1]" 1
190 1 23 LYS HB3 1 24 TYR H . . 3.790 2.720 2.421 3.049 . 0 0 "[ . 1]" 1
191 1 23 LYS HB3 1 24 TYR QD . . 7.640 4.327 2.513 4.877 . 0 0 "[ . 1]" 1
192 1 24 TYR H 1 24 TYR HB2 . . 3.700 2.325 2.256 2.442 . 0 0 "[ . 1]" 1
193 1 24 TYR H 1 24 TYR QB . . 3.370 2.235 2.167 2.406 . 0 0 "[ . 1]" 1
194 1 24 TYR H 1 24 TYR HB3 . . 3.700 2.953 2.771 3.639 . 0 0 "[ . 1]" 1
195 1 24 TYR H 1 25 VAL H . . 2.800 2.496 2.394 2.539 . 0 0 "[ . 1]" 1
196 1 24 TYR QB 1 25 VAL QG . . 8.970 2.659 2.565 3.104 . 0 0 "[ . 1]" 1
197 1 25 VAL H 1 25 VAL HB . . 3.170 2.619 2.556 2.726 . 0 0 "[ . 1]" 1
198 1 25 VAL H 1 26 TRP H . . 3.080 2.221 2.051 2.336 . 0 0 "[ . 1]" 1
199 1 25 VAL H 1 27 PRO QD . . 6.100 3.415 3.238 3.499 . 0 0 "[ . 1]" 1
200 1 25 VAL HA 1 28 PRO QB . . 5.540 4.575 4.458 4.680 . 0 0 "[ . 1]" 1
201 1 25 VAL HA 1 28 PRO QG . . 6.380 2.560 2.430 2.669 . 0 0 "[ . 1]" 1
202 1 25 VAL HB 1 26 TRP H . . 3.450 2.689 2.561 2.886 . 0 0 "[ . 1]" 1
203 1 25 VAL QG 1 26 TRP H . . 7.340 3.287 3.194 3.407 . 0 0 "[ . 1]" 1
204 1 25 VAL QG 1 26 TRP HD1 . . 7.310 3.304 3.166 3.547 . 0 0 "[ . 1]" 1
205 1 26 TRP H 1 26 TRP QB . . 3.460 2.247 2.183 2.305 . 0 0 "[ . 1]" 1
206 1 26 TRP H 1 26 TRP HD1 . . 5.470 2.803 2.712 2.969 . 0 0 "[ . 1]" 1
207 1 26 TRP H 1 27 PRO QD . . 5.450 2.597 2.503 2.662 . 0 0 "[ . 1]" 1
208 1 26 TRP HA 1 26 TRP HD1 . . 3.860 2.386 2.303 2.444 . 0 0 "[ . 1]" 1
209 1 26 TRP HA 1 26 TRP HE1 . . 5.500 4.655 4.604 4.687 . 0 0 "[ . 1]" 1
210 1 26 TRP HA 1 29 LEU H . . 4.140 3.963 3.936 3.990 . 0 0 "[ . 1]" 1
211 1 26 TRP HA 1 29 LEU HB2 . . 3.700 3.712 3.706 3.715 0.015 2 0 "[ . 1]" 1
212 1 26 TRP HA 1 29 LEU HB3 . . 3.700 2.675 2.644 2.702 . 0 0 "[ . 1]" 1
213 1 26 TRP HA 1 29 LEU QD . . 7.510 3.250 3.031 3.707 . 0 0 "[ . 1]" 1
214 1 26 TRP HD1 1 29 LEU QB . . 6.380 4.138 4.031 4.215 . 0 0 "[ . 1]" 1
215 1 27 PRO HA 1 30 MET QB . . 5.080 2.556 2.525 2.608 . 0 0 "[ . 1]" 1
216 1 27 PRO QD 1 28 PRO QD . . 4.490 2.591 2.580 2.603 . 0 0 "[ . 1]" 1
217 1 27 PRO HD2 1 28 PRO HD2 . . 5.860 2.686 2.673 2.700 . 0 0 "[ . 1]" 1
218 1 27 PRO HD2 1 28 PRO HD3 . . 5.860 3.880 3.871 3.890 . 0 0 "[ . 1]" 1
219 1 27 PRO HD3 1 28 PRO HD2 . . 5.860 3.934 3.925 3.942 . 0 0 "[ . 1]" 1
220 1 27 PRO HD3 1 28 PRO HD3 . . 5.860 4.797 4.794 4.800 . 0 0 "[ . 1]" 1
221 1 27 PRO QG 1 28 PRO QD . . 5.430 2.020 2.015 2.024 . 0 0 "[ . 1]" 1
222 1 27 PRO QG 1 30 MET H . . 6.380 5.702 5.699 5.705 . 0 0 "[ . 1]" 1
223 1 28 PRO HA 1 30 MET QB . . 5.510 4.790 4.772 4.801 . 0 0 "[ . 1]" 1
224 1 28 PRO HA 1 31 ALA H . . 4.140 3.180 3.114 3.204 . 0 0 "[ . 1]" 1
225 1 28 PRO HA 1 31 ALA MB . . 4.610 2.338 2.311 2.365 . 0 0 "[ . 1]" 1
226 1 28 PRO QB 1 29 LEU H . . 4.170 3.312 3.298 3.331 . 0 0 "[ . 1]" 1
227 1 28 PRO QD 1 29 LEU H . . 4.710 2.941 2.929 2.952 . 0 0 "[ . 1]" 1
228 1 29 LEU H 1 29 LEU HB2 . . 3.170 2.406 2.366 2.439 . 0 0 "[ . 1]" 1
229 1 29 LEU H 1 29 LEU QB . . 2.950 2.200 2.177 2.219 . 0 0 "[ . 1]" 1
230 1 29 LEU H 1 29 LEU HB3 . . 3.170 2.549 2.511 2.593 . 0 0 "[ . 1]" 1
231 1 29 LEU H 1 30 MET H . . 3.110 2.754 2.737 2.772 . 0 0 "[ . 1]" 1
232 1 29 LEU H 1 32 ALA MB . . 5.940 4.655 4.627 4.742 . 0 0 "[ . 1]" 1
233 1 29 LEU HA 1 29 LEU MD1 . . 4.510 2.631 2.130 3.615 . 0 0 "[ . 1]" 1
234 1 29 LEU HA 1 29 LEU QD . . 4.080 2.221 2.120 3.057 . 0 0 "[ . 1]" 1
235 1 29 LEU HA 1 29 LEU MD2 . . 4.510 3.283 2.164 3.842 . 0 0 "[ . 1]" 1
236 1 29 LEU HB2 1 30 MET H . . 3.700 3.740 3.732 3.746 0.046 8 0 "[ . 1]" 1
237 1 29 LEU HB3 1 30 MET H . . 3.700 2.440 2.418 2.482 . 0 0 "[ . 1]" 1
238 1 29 LEU QD 1 32 ALA H . . 7.910 4.576 4.320 4.807 . 0 0 "[ . 1]" 1
239 1 30 MET H 1 30 MET QB . . 3.480 2.225 2.208 2.247 . 0 0 "[ . 1]" 1
240 1 30 MET H 1 31 ALA H . . 2.800 2.811 2.806 2.814 0.014 2 0 "[ . 1]" 1
241 1 30 MET HA 1 33 ILE H . . 3.700 3.692 3.618 3.711 0.011 3 0 "[ . 1]" 1
242 1 30 MET QB 1 31 ALA H . . 4.120 2.488 2.457 2.538 . 0 0 "[ . 1]" 1
243 1 31 ALA H 1 31 ALA HA . . 2.830 2.833 2.830 2.841 0.011 9 0 "[ . 1]" 1
244 1 31 ALA H 1 32 ALA H . . 2.800 2.810 2.805 2.822 0.022 8 0 "[ . 1]" 1
245 1 32 ALA H 1 32 ALA HA . . 2.800 2.822 2.811 2.838 0.038 10 0 "[ . 1]" 1
246 1 32 ALA H 1 33 ILE QG . . 6.040 4.525 4.462 4.633 . 0 0 "[ . 1]" 1
247 1 33 ILE H 1 33 ILE HB . . 3.140 2.410 2.369 2.450 . 0 0 "[ . 1]" 1
248 1 33 ILE H 1 33 ILE QG . . 4.710 2.274 2.204 2.310 . 0 0 "[ . 1]" 1
249 1 33 ILE HA 1 33 ILE QG . . 3.920 2.578 2.325 2.964 . 0 0 "[ . 1]" 1
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