NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379034 |
1hpy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hpy
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 219
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 470.656
_Distance_constraint_stats_list.Viol_max 0.741
_Distance_constraint_stats_list.Viol_rms 0.0763
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0215
_Distance_constraint_stats_list.Viol_average_violations_only 0.1397
_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 VAL 1.514 0.515 8 1 "[ . + 1]"
1 3 SER 5.857 0.515 8 1 "[ . + 1]"
1 4 GLU 3.891 0.499 9 0 "[ . 1]"
1 5 ILE 2.895 0.315 5 0 "[ . 1]"
1 6 GLN 0.513 0.117 2 0 "[ . 1]"
1 7 LEU 0.917 0.258 3 0 "[ . 1]"
1 8 MET 0.583 0.103 5 0 "[ . 1]"
1 9 HIS 0.451 0.124 3 0 "[ . 1]"
1 10 ASN 1.426 0.258 3 0 "[ . 1]"
1 11 LEU 1.032 0.140 4 0 "[ . 1]"
1 12 GLY 0.553 0.109 3 0 "[ . 1]"
1 13 LYS 0.000 0.000 . 0 "[ . 1]"
1 14 HIS 1.237 0.250 5 0 "[ . 1]"
1 15 LEU 0.331 0.250 5 0 "[ . 1]"
1 16 ASN 0.578 0.147 4 0 "[ . 1]"
1 17 SER 1.545 0.221 5 0 "[ . 1]"
1 18 MET 8.731 0.741 2 5 "[ + *.**- 1]"
1 19 GLU 0.696 0.170 9 0 "[ . 1]"
1 20 ARG 2.045 0.173 7 0 "[ . 1]"
1 21 VAL 11.798 0.741 2 5 "[ + *.**- 1]"
1 22 GLU 3.016 0.202 3 0 "[ . 1]"
1 23 TRP 8.293 0.371 1 0 "[ . 1]"
1 24 LEU 7.758 0.371 1 0 "[ . 1]"
1 25 ARG 1.648 0.214 5 0 "[ . 1]"
1 26 LYS 1.380 0.162 6 0 "[ . 1]"
1 27 LYS 0.971 0.127 5 0 "[ . 1]"
1 28 LEU 1.490 0.286 6 0 "[ . 1]"
1 29 GLN 6.549 0.489 6 0 "[ . 1]"
1 30 ASP 8.569 0.489 6 0 "[ . 1]"
1 31 VAL 5.576 0.479 2 0 "[ . 1]"
1 32 HIS 2.290 0.479 2 0 "[ . 1]"
1 33 ASN 0.000 0.000 . 0 "[ . 1]"
1 34 PHE 0.000 0.000 . 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 VAL HA 1 3 SER H 2.000 . 3.000 2.542 2.193 3.515 0.515 8 1 "[ . + 1]" 1
2 1 2 VAL HA 1 5 ILE H 2.000 . 5.000 4.229 3.364 4.943 . 0 0 "[ . 1]" 1
3 1 2 VAL HA 1 5 ILE HB 2.000 . 4.000 3.848 3.308 4.077 0.077 7 0 "[ . 1]" 1
4 1 2 VAL HB 1 3 SER H 2.000 . 4.000 3.261 2.124 4.115 0.115 1 0 "[ . 1]" 1
5 1 2 VAL QG 1 3 SER H 2.000 . 4.500 2.856 2.105 3.455 . 0 0 "[ . 1]" 1
6 1 2 VAL QG 1 3 SER HA 2.000 . 5.500 3.578 3.199 4.027 . 0 0 "[ . 1]" 1
7 1 3 SER H 1 4 GLU H 2.000 . 4.000 3.073 2.222 4.010 0.010 5 0 "[ . 1]" 1
8 1 3 SER H 1 5 ILE H 2.000 . 5.000 3.406 2.418 4.476 . 0 0 "[ . 1]" 1
9 1 3 SER H 1 6 GLN HB3 2.000 . 5.000 4.551 2.727 5.066 0.066 9 0 "[ . 1]" 1
10 1 3 SER HA 1 4 GLU H 2.000 . 3.000 2.949 2.144 3.499 0.499 9 0 "[ . 1]" 1
11 1 3 SER HA 1 5 ILE H 2.000 . 4.000 4.113 3.876 4.238 0.238 1 0 "[ . 1]" 1
12 1 3 SER HA 1 6 GLN H 2.000 . 4.000 3.571 3.073 4.012 0.012 10 0 "[ . 1]" 1
13 1 3 SER HA 1 6 GLN HB2 2.000 . 4.000 3.653 2.627 4.117 0.117 2 0 "[ . 1]" 1
14 1 3 SER HA 1 6 GLN HB3 2.000 . 4.000 3.211 2.267 4.057 0.057 10 0 "[ . 1]" 1
15 1 3 SER HB2 1 4 GLU H 2.000 . 5.000 3.639 2.785 4.461 . 0 0 "[ . 1]" 1
16 1 4 GLU H 1 5 ILE H 2.000 . 3.000 2.860 2.566 3.315 0.315 5 0 "[ . 1]" 1
17 1 4 GLU HA 1 5 ILE H 2.000 . 4.000 3.552 3.519 3.573 . 0 0 "[ . 1]" 1
18 1 4 GLU HA 1 7 LEU QB 2.000 . 3.500 2.681 2.409 3.057 . 0 0 "[ . 1]" 1
19 1 4 GLU HA 1 8 MET H 2.000 . 5.000 3.904 3.685 4.242 . 0 0 "[ . 1]" 1
20 1 4 GLU HB2 1 5 ILE H 2.000 . 4.000 3.301 2.542 4.018 0.018 9 0 "[ . 1]" 1
21 1 4 GLU HB3 1 5 ILE H 2.000 . 4.000 3.268 2.689 3.744 . 0 0 "[ . 1]" 1
22 1 4 GLU QG 1 5 ILE H 2.000 . 5.500 4.367 3.850 4.742 . 0 0 "[ . 1]" 1
23 1 5 ILE H 1 6 GLN H 2.000 . 4.000 2.459 2.262 2.564 . 0 0 "[ . 1]" 1
24 1 5 ILE H 1 7 LEU H 2.000 . 5.000 3.963 3.714 4.075 . 0 0 "[ . 1]" 1
25 1 5 ILE HA 1 6 GLN H 2.000 . 4.000 3.581 3.563 3.594 . 0 0 "[ . 1]" 1
26 1 5 ILE HA 1 7 LEU H 2.000 . 5.000 4.461 4.113 4.645 . 0 0 "[ . 1]" 1
27 1 5 ILE HA 1 8 MET H 2.000 . 4.000 3.445 3.288 3.602 . 0 0 "[ . 1]" 1
28 1 5 ILE HA 1 8 MET HB2 2.000 . 4.000 2.535 2.237 3.068 . 0 0 "[ . 1]" 1
29 1 5 ILE HA 1 8 MET HB3 2.000 . 4.000 3.633 2.394 4.049 0.049 7 0 "[ . 1]" 1
30 1 5 ILE HA 1 8 MET HG2 2.000 . 5.000 4.712 3.970 5.083 0.083 3 0 "[ . 1]" 1
31 1 5 ILE HA 1 8 MET HG3 2.000 . 5.000 4.156 2.987 5.028 0.028 9 0 "[ . 1]" 1
32 1 5 ILE HA 1 9 HIS H 2.000 . 5.000 3.945 3.699 4.102 . 0 0 "[ . 1]" 1
33 1 5 ILE HB 1 6 GLN H 2.000 . 3.000 2.652 2.607 2.697 . 0 0 "[ . 1]" 1
34 1 6 GLN H 1 7 LEU H 2.000 . 3.000 2.691 2.636 2.751 . 0 0 "[ . 1]" 1
35 1 6 GLN H 1 8 MET H 2.000 . 5.000 4.199 3.997 4.433 . 0 0 "[ . 1]" 1
36 1 6 GLN HA 1 9 HIS H 2.000 . 5.000 3.596 3.405 3.796 . 0 0 "[ . 1]" 1
37 1 6 GLN HA 1 9 HIS QB 2.000 . 3.500 2.917 2.494 3.114 . 0 0 "[ . 1]" 1
38 1 6 GLN HB2 1 7 LEU H 2.000 . 4.000 3.755 3.359 4.029 0.029 3 0 "[ . 1]" 1
39 1 6 GLN HB3 1 7 LEU H 2.000 . 4.000 2.611 2.473 2.991 . 0 0 "[ . 1]" 1
40 1 7 LEU H 1 8 MET H 2.000 . 3.000 2.687 2.489 2.785 . 0 0 "[ . 1]" 1
41 1 7 LEU H 1 9 HIS H 2.000 . 5.000 4.145 3.764 4.379 . 0 0 "[ . 1]" 1
42 1 7 LEU HA 1 8 MET H 2.000 . 4.000 3.589 3.562 3.602 . 0 0 "[ . 1]" 1
43 1 7 LEU HA 1 10 ASN HB2 2.000 . 4.000 3.064 2.492 4.030 0.030 4 0 "[ . 1]" 1
44 1 7 LEU HA 1 10 ASN HB3 2.000 . 4.000 3.268 2.281 4.258 0.258 3 0 "[ . 1]" 1
45 1 7 LEU HA 1 10 ASN HD21 2.000 . 5.000 3.955 2.863 5.084 0.084 4 0 "[ . 1]" 1
46 1 7 LEU HA 1 10 ASN HD22 2.000 . 5.000 4.851 4.510 5.079 0.079 6 0 "[ . 1]" 1
47 1 7 LEU QB 1 8 MET H 2.000 . 3.500 2.421 2.111 2.576 . 0 0 "[ . 1]" 1
48 1 7 LEU QD 1 8 MET H 2.000 . 4.500 3.121 2.840 3.661 . 0 0 "[ . 1]" 1
49 1 7 LEU HG 1 8 MET H 2.000 . 5.000 4.316 4.109 4.810 . 0 0 "[ . 1]" 1
50 1 8 MET HA 1 9 HIS H 2.000 . 5.000 3.585 3.556 3.607 . 0 0 "[ . 1]" 1
51 1 8 MET HB2 1 9 HIS H 2.000 . 5.000 2.969 2.643 3.889 . 0 0 "[ . 1]" 1
52 1 8 MET HB3 1 9 HIS H 2.000 . 4.000 3.166 2.507 3.683 . 0 0 "[ . 1]" 1
53 1 8 MET HG2 1 9 HIS H 2.000 . 5.000 4.708 3.978 5.103 0.103 5 0 "[ . 1]" 1
54 1 9 HIS HA 1 10 ASN H 2.000 . 4.000 3.538 3.406 3.595 . 0 0 "[ . 1]" 1
55 1 9 HIS HA 1 12 GLY H 2.000 . 5.000 3.678 3.124 4.723 . 0 0 "[ . 1]" 1
56 1 9 HIS QB 1 10 ASN H 2.000 . 3.500 2.705 1.876 3.306 0.124 3 0 "[ . 1]" 1
57 1 9 HIS HD2 1 10 ASN HA 2.000 . 5.000 4.420 3.654 5.095 0.095 3 0 "[ . 1]" 1
58 1 10 ASN H 1 11 LEU H 2.000 . 4.000 2.902 2.670 3.513 . 0 0 "[ . 1]" 1
59 1 10 ASN HA 1 11 LEU H 2.000 . 5.000 3.581 3.493 3.614 . 0 0 "[ . 1]" 1
60 1 10 ASN HA 1 12 GLY H 2.000 . 5.000 4.452 3.949 4.700 . 0 0 "[ . 1]" 1
61 1 10 ASN HA 1 13 LYS H 2.000 . 5.000 3.535 3.301 3.731 . 0 0 "[ . 1]" 1
62 1 10 ASN HA 1 13 LYS QB 2.000 . 4.500 3.073 2.349 4.002 . 0 0 "[ . 1]" 1
63 1 10 ASN HA 1 13 LYS QD 2.000 . 5.500 3.956 2.223 4.944 . 0 0 "[ . 1]" 1
64 1 10 ASN HA 1 13 LYS QG 2.000 . 5.500 4.051 2.072 4.962 . 0 0 "[ . 1]" 1
65 1 10 ASN HB2 1 11 LEU H 2.000 . 4.000 3.576 2.560 4.140 0.140 4 0 "[ . 1]" 1
66 1 10 ASN HB3 1 11 LEU H 2.000 . 4.000 3.285 2.634 3.947 . 0 0 "[ . 1]" 1
67 1 11 LEU H 1 12 GLY H 2.000 . 4.000 2.734 2.556 3.055 . 0 0 "[ . 1]" 1
68 1 11 LEU H 1 13 LYS H 2.000 . 5.000 4.188 3.962 4.480 . 0 0 "[ . 1]" 1
69 1 11 LEU HA 1 12 GLY H 2.000 . 4.000 3.587 3.535 3.613 . 0 0 "[ . 1]" 1
70 1 11 LEU HA 1 14 HIS H 2.000 . 5.000 3.451 3.011 5.037 0.037 3 0 "[ . 1]" 1
71 1 11 LEU HA 1 14 HIS HB2 2.000 . 4.000 2.511 2.066 3.170 . 0 0 "[ . 1]" 1
72 1 11 LEU HA 1 14 HIS HB3 2.000 . 4.000 3.233 2.087 4.021 0.021 8 0 "[ . 1]" 1
73 1 11 LEU HA 1 14 HIS HD2 2.000 . 4.000 3.095 1.974 4.059 0.059 5 0 "[ . 1]" 1
74 1 11 LEU QD 1 14 HIS HD2 2.000 . 4.500 2.500 2.286 2.656 . 0 0 "[ . 1]" 1
75 1 11 LEU HG 1 12 GLY H 2.000 . 4.000 4.047 4.005 4.109 0.109 3 0 "[ . 1]" 1
76 1 12 GLY H 1 13 LYS H 2.000 . 4.000 2.752 2.649 2.928 . 0 0 "[ . 1]" 1
77 1 12 GLY H 1 15 LEU QD 2.000 . 5.500 3.896 3.338 4.139 . 0 0 "[ . 1]" 1
78 1 12 GLY HA2 1 13 LYS H 2.000 . 4.000 3.571 3.506 3.598 . 0 0 "[ . 1]" 1
79 1 12 GLY HA2 1 14 HIS H 2.000 . 5.000 4.210 3.704 4.503 . 0 0 "[ . 1]" 1
80 1 12 GLY HA2 1 15 LEU QD 2.000 . 5.500 2.306 1.948 2.614 0.052 6 0 "[ . 1]" 1
81 1 12 GLY HA3 1 13 LYS H 2.000 . 4.000 2.904 2.795 3.119 . 0 0 "[ . 1]" 1
82 1 12 GLY HA3 1 14 HIS H 2.000 . 5.000 4.605 4.425 4.796 . 0 0 "[ . 1]" 1
83 1 12 GLY HA3 1 15 LEU QD 2.000 . 5.500 3.633 3.136 3.910 . 0 0 "[ . 1]" 1
84 1 13 LYS H 1 14 HIS H 2.000 . 5.000 2.671 2.246 3.464 . 0 0 "[ . 1]" 1
85 1 14 HIS HA 1 17 SER H 2.000 . 5.000 4.245 3.158 5.221 0.221 5 0 "[ . 1]" 1
86 1 14 HIS HA 1 17 SER HB2 2.000 . 5.000 4.542 3.059 5.113 0.113 1 0 "[ . 1]" 1
87 1 14 HIS HB2 1 15 LEU QD 2.000 . 5.500 3.455 2.864 4.221 . 0 0 "[ . 1]" 1
88 1 14 HIS HB3 1 15 LEU QD 2.000 . 5.500 3.152 1.750 4.120 0.250 5 0 "[ . 1]" 1
89 1 15 LEU H 1 16 ASN H 2.000 . 5.000 3.346 2.612 4.621 . 0 0 "[ . 1]" 1
90 1 15 LEU HA 1 16 ASN H 2.000 . 4.000 3.090 2.219 3.610 . 0 0 "[ . 1]" 1
91 1 15 LEU QD 1 19 GLU HB2 2.000 . 5.500 3.748 2.231 4.278 . 0 0 "[ . 1]" 1
92 1 16 ASN H 1 17 SER H 2.000 . 5.000 2.658 1.949 3.691 0.051 6 0 "[ . 1]" 1
93 1 16 ASN HA 1 17 SER H 2.000 . 5.000 3.478 3.259 3.657 . 0 0 "[ . 1]" 1
94 1 16 ASN HB2 1 17 SER H 2.000 . 4.000 3.589 2.544 4.057 0.057 7 0 "[ . 1]" 1
95 1 16 ASN HB3 1 17 SER H 2.000 . 4.000 3.580 2.307 4.147 0.147 4 0 "[ . 1]" 1
96 1 17 SER H 1 18 MET H 2.000 . 5.000 3.042 2.218 4.549 . 0 0 "[ . 1]" 1
97 1 17 SER H 1 20 ARG QB 2.000 . 5.500 4.301 2.256 4.866 . 0 0 "[ . 1]" 1
98 1 17 SER HA 1 20 ARG H 2.000 . 5.000 4.212 3.275 5.062 0.062 1 0 "[ . 1]" 1
99 1 17 SER HA 1 20 ARG QB 2.000 . 4.500 3.354 2.720 3.945 . 0 0 "[ . 1]" 1
100 1 17 SER HB2 1 18 MET H 2.000 . 5.000 3.304 2.078 4.597 . 0 0 "[ . 1]" 1
101 1 17 SER HB3 1 18 MET H 2.000 . 4.000 2.952 2.088 4.159 0.159 6 0 "[ . 1]" 1
102 1 18 MET H 1 19 GLU H 2.000 . 5.000 2.710 2.089 4.032 . 0 0 "[ . 1]" 1
103 1 18 MET H 1 20 ARG H 2.000 . 5.000 4.136 2.700 4.677 . 0 0 "[ . 1]" 1
104 1 18 MET HA 1 19 GLU H 2.000 . 4.000 3.379 2.232 3.631 . 0 0 "[ . 1]" 1
105 1 18 MET HA 1 21 VAL H 2.000 . 4.000 3.487 2.797 3.891 . 0 0 "[ . 1]" 1
106 1 18 MET HA 1 21 VAL HB 2.000 . 3.000 3.493 3.287 3.741 0.741 2 5 "[ + *.**- 1]" 1
107 1 18 MET HA 1 21 VAL MG1 2.000 . 3.500 1.693 1.606 1.790 0.394 3 0 "[ . 1]" 1
108 1 18 MET HA 1 21 VAL MG2 2.000 . 4.500 3.380 1.698 3.886 0.302 2 0 "[ . 1]" 1
109 1 18 MET HA 1 22 GLU H 2.000 . 5.000 4.282 3.548 4.946 . 0 0 "[ . 1]" 1
110 1 19 GLU H 1 20 ARG H 2.000 . 4.000 2.561 2.173 3.562 . 0 0 "[ . 1]" 1
111 1 19 GLU H 1 21 VAL H 2.000 . 5.000 4.149 3.914 4.381 . 0 0 "[ . 1]" 1
112 1 19 GLU HA 1 20 ARG H 2.000 . 4.000 3.458 2.772 3.565 . 0 0 "[ . 1]" 1
113 1 19 GLU HA 1 21 VAL H 2.000 . 5.000 4.876 4.538 5.086 0.086 3 0 "[ . 1]" 1
114 1 19 GLU HB2 1 20 ARG H 2.000 . 5.000 3.412 2.165 4.454 . 0 0 "[ . 1]" 1
115 1 19 GLU HB3 1 20 ARG H 2.000 . 4.000 3.468 2.653 4.170 0.170 9 0 "[ . 1]" 1
116 1 19 GLU HG2 1 20 ARG H 2.000 . 5.000 4.326 3.150 5.156 0.156 3 0 "[ . 1]" 1
117 1 19 GLU HG3 1 20 ARG H 2.000 . 5.000 4.342 1.997 4.955 0.003 6 0 "[ . 1]" 1
118 1 20 ARG H 1 21 VAL H 2.000 . 3.000 2.616 2.096 2.884 . 0 0 "[ . 1]" 1
119 1 20 ARG H 1 21 VAL MG1 2.000 . 4.500 3.115 2.173 3.605 . 0 0 "[ . 1]" 1
120 1 20 ARG HA 1 21 VAL H 2.000 . 4.000 3.506 3.488 3.532 . 0 0 "[ . 1]" 1
121 1 20 ARG HA 1 21 VAL MG1 2.000 . 5.500 4.494 4.216 4.722 . 0 0 "[ . 1]" 1
122 1 20 ARG HA 1 23 TRP H 2.000 . 4.000 3.896 3.752 4.025 0.025 6 0 "[ . 1]" 1
123 1 20 ARG HA 1 23 TRP HB2 2.000 . 4.000 3.792 3.485 3.994 . 0 0 "[ . 1]" 1
124 1 20 ARG HA 1 23 TRP HB3 2.000 . 4.000 4.018 3.793 4.160 0.160 6 0 "[ . 1]" 1
125 1 20 ARG QB 1 21 VAL H 2.000 . 3.500 2.023 1.827 2.650 0.173 7 0 "[ . 1]" 1
126 1 20 ARG QB 1 21 VAL HA 2.000 . 4.500 3.819 3.707 3.934 . 0 0 "[ . 1]" 1
127 1 20 ARG QB 1 21 VAL MG1 2.000 . 4.500 3.206 2.822 3.357 . 0 0 "[ . 1]" 1
128 1 20 ARG HG3 1 21 VAL MG1 2.000 . 5.500 4.581 4.455 4.690 . 0 0 "[ . 1]" 1
129 1 21 VAL H 1 22 GLU H 2.000 . 3.000 3.009 2.607 3.200 0.200 3 0 "[ . 1]" 1
130 1 21 VAL HA 1 22 GLU H 2.000 . 4.000 3.602 3.544 3.634 . 0 0 "[ . 1]" 1
131 1 21 VAL HA 1 24 LEU QB 2.000 . 3.500 2.710 2.542 2.820 . 0 0 "[ . 1]" 1
132 1 21 VAL HA 1 24 LEU QD 2.000 . 4.500 2.509 2.445 2.585 . 0 0 "[ . 1]" 1
133 1 21 VAL HB 1 22 GLU H 2.000 . 4.000 4.050 3.948 4.127 0.127 6 0 "[ . 1]" 1
134 1 21 VAL MG1 1 22 GLU H 2.000 . 4.500 2.223 1.798 3.662 0.202 3 0 "[ . 1]" 1
135 1 21 VAL MG1 1 22 GLU HA 2.000 . 5.500 3.808 3.334 5.190 . 0 0 "[ . 1]" 1
136 1 21 VAL MG1 1 25 ARG H 2.000 . 5.500 4.762 4.611 4.878 . 0 0 "[ . 1]" 1
137 1 21 VAL MG2 1 22 GLU H 2.000 . 4.500 3.037 2.102 3.428 . 0 0 "[ . 1]" 1
138 1 21 VAL MG2 1 22 GLU HA 2.000 . 5.500 3.256 2.938 3.463 . 0 0 "[ . 1]" 1
139 1 21 VAL MG2 1 22 GLU QG 2.000 . 5.500 3.692 3.164 4.251 . 0 0 "[ . 1]" 1
140 1 21 VAL MG2 1 25 ARG QB 2.000 . 5.500 2.589 2.341 3.263 . 0 0 "[ . 1]" 1
141 1 22 GLU HA 1 25 ARG H 2.000 . 4.000 3.444 3.085 4.031 0.031 2 0 "[ . 1]" 1
142 1 22 GLU HA 1 25 ARG QB 2.000 . 3.500 2.141 1.865 2.808 0.135 3 0 "[ . 1]" 1
143 1 22 GLU HA 1 25 ARG HD2 2.000 . 5.000 4.185 2.392 5.102 0.102 6 0 "[ . 1]" 1
144 1 22 GLU HA 1 25 ARG HD3 2.000 . 5.000 4.077 2.828 5.094 0.094 1 0 "[ . 1]" 1
145 1 22 GLU HA 1 26 LYS H 2.000 . 5.000 3.556 2.979 3.890 . 0 0 "[ . 1]" 1
146 1 23 TRP H 1 25 ARG H 2.000 . 5.000 4.051 3.903 4.244 . 0 0 "[ . 1]" 1
147 1 23 TRP HA 1 24 LEU H 2.000 . 4.000 3.504 3.490 3.531 . 0 0 "[ . 1]" 1
148 1 23 TRP HA 1 26 LYS H 2.000 . 4.000 4.052 3.995 4.149 0.149 4 0 "[ . 1]" 1
149 1 23 TRP HA 1 26 LYS QB 2.000 . 4.500 3.401 3.049 3.565 . 0 0 "[ . 1]" 1
150 1 23 TRP HA 1 26 LYS QE 2.000 . 5.500 4.266 3.041 4.985 . 0 0 "[ . 1]" 1
151 1 23 TRP HA 1 27 LYS H 2.000 . 5.000 4.360 3.951 4.718 . 0 0 "[ . 1]" 1
152 1 23 TRP HB2 1 24 LEU H 2.000 . 4.000 3.473 3.448 3.518 . 0 0 "[ . 1]" 1
153 1 23 TRP HB3 1 24 LEU H 2.000 . 4.000 2.054 2.009 2.114 . 0 0 "[ . 1]" 1
154 1 23 TRP HD1 1 24 LEU H 2.000 . 5.000 5.347 5.317 5.371 0.371 1 0 "[ . 1]" 1
155 1 23 TRP HD1 1 24 LEU QD 2.000 . 5.500 4.327 4.281 4.372 . 0 0 "[ . 1]" 1
156 1 23 TRP HE1 1 27 LYS HE2 2.000 . 5.000 4.687 3.983 5.037 0.037 1 0 "[ . 1]" 1
157 1 23 TRP HE3 1 24 LEU H 2.000 . 4.000 2.749 2.711 2.769 . 0 0 "[ . 1]" 1
158 1 23 TRP HE3 1 24 LEU HA 2.000 . 3.000 1.894 1.836 1.926 0.164 2 0 "[ . 1]" 1
159 1 23 TRP HE3 1 24 LEU QB 2.000 . 3.500 3.455 3.444 3.469 . 0 0 "[ . 1]" 1
160 1 23 TRP HE3 1 24 LEU QD 2.000 . 3.500 1.747 1.714 1.771 0.286 3 0 "[ . 1]" 1
161 1 23 TRP HH2 1 24 LEU QD 2.000 . 5.500 3.779 3.739 3.804 . 0 0 "[ . 1]" 1
162 1 23 TRP HZ2 1 27 LYS HE2 2.000 . 5.000 3.919 3.203 4.803 . 0 0 "[ . 1]" 1
163 1 23 TRP HZ2 1 27 LYS HE3 2.000 . 5.000 4.384 3.379 5.027 0.027 2 0 "[ . 1]" 1
164 1 23 TRP HZ3 1 24 LEU HA 2.000 . 4.000 2.985 2.889 3.057 . 0 0 "[ . 1]" 1
165 1 23 TRP HZ3 1 24 LEU QB 2.000 . 5.500 4.485 4.430 4.521 . 0 0 "[ . 1]" 1
166 1 23 TRP HZ3 1 24 LEU QD 2.000 . 3.500 2.040 2.017 2.052 . 0 0 "[ . 1]" 1
167 1 24 LEU H 1 25 ARG H 2.000 . 3.000 2.653 2.581 2.806 . 0 0 "[ . 1]" 1
168 1 24 LEU H 1 26 LYS H 2.000 . 5.000 4.126 4.010 4.227 . 0 0 "[ . 1]" 1
169 1 24 LEU HA 1 27 LYS H 2.000 . 4.000 3.378 3.233 3.622 . 0 0 "[ . 1]" 1
170 1 24 LEU HA 1 27 LYS HB2 2.000 . 3.000 2.437 2.236 2.737 . 0 0 "[ . 1]" 1
171 1 24 LEU HA 1 27 LYS HB3 2.000 . 4.000 3.506 2.736 4.035 0.035 2 0 "[ . 1]" 1
172 1 24 LEU HA 1 27 LYS HG3 2.000 . 5.000 4.856 3.912 5.127 0.127 5 0 "[ . 1]" 1
173 1 24 LEU QD 1 25 ARG H 2.000 . 4.500 3.480 3.457 3.518 . 0 0 "[ . 1]" 1
174 1 25 ARG H 1 26 LYS H 2.000 . 3.000 2.880 2.842 2.935 . 0 0 "[ . 1]" 1
175 1 25 ARG H 1 27 LYS H 2.000 . 5.000 4.204 3.924 4.394 . 0 0 "[ . 1]" 1
176 1 25 ARG HA 1 26 LYS H 2.000 . 4.000 3.596 3.568 3.619 . 0 0 "[ . 1]" 1
177 1 25 ARG HA 1 28 LEU H 2.000 . 4.000 3.821 3.331 4.144 0.144 6 0 "[ . 1]" 1
178 1 25 ARG HA 1 28 LEU QD 2.000 . 4.500 2.334 1.786 3.211 0.214 5 0 "[ . 1]" 1
179 1 25 ARG HA 1 29 GLN H 2.000 . 5.000 4.596 4.170 5.112 0.112 8 0 "[ . 1]" 1
180 1 26 LYS H 1 27 LYS H 2.000 . 3.000 2.558 2.347 2.703 . 0 0 "[ . 1]" 1
181 1 26 LYS HA 1 27 LYS H 2.000 . 4.000 3.575 3.532 3.604 . 0 0 "[ . 1]" 1
182 1 26 LYS HA 1 28 LEU H 2.000 . 5.000 4.407 3.973 4.941 . 0 0 "[ . 1]" 1
183 1 26 LYS HA 1 29 GLN QB 2.000 . 4.500 2.733 1.904 3.628 0.096 6 0 "[ . 1]" 1
184 1 26 LYS HA 1 29 GLN HG2 2.000 . 4.000 3.894 2.277 4.162 0.162 6 0 "[ . 1]" 1
185 1 26 LYS HA 1 29 GLN HG3 2.000 . 5.000 3.162 2.481 5.004 0.004 10 0 "[ . 1]" 1
186 1 26 LYS QB 1 27 LYS H 2.000 . 3.500 2.674 2.408 3.038 . 0 0 "[ . 1]" 1
187 1 27 LYS H 1 28 LEU H 2.000 . 3.000 2.789 2.618 3.028 0.028 10 0 "[ . 1]" 1
188 1 27 LYS HA 1 28 LEU H 2.000 . 4.000 3.580 3.525 3.636 . 0 0 "[ . 1]" 1
189 1 27 LYS HA 1 30 ASP H 2.000 . 4.000 3.625 3.240 4.096 0.096 4 0 "[ . 1]" 1
190 1 27 LYS HB3 1 28 LEU H 2.000 . 4.000 3.084 2.700 3.725 . 0 0 "[ . 1]" 1
191 1 28 LEU H 1 29 GLN H 2.000 . 3.000 2.594 2.270 2.712 . 0 0 "[ . 1]" 1
192 1 28 LEU H 1 29 GLN QB 2.000 . 5.500 4.561 3.890 4.845 . 0 0 "[ . 1]" 1
193 1 28 LEU H 1 30 ASP H 2.000 . 5.000 4.172 3.844 4.376 . 0 0 "[ . 1]" 1
194 1 28 LEU HA 1 29 GLN H 2.000 . 4.000 3.542 3.492 3.575 . 0 0 "[ . 1]" 1
195 1 28 LEU QB 1 29 GLN H 2.000 . 4.500 3.218 2.463 3.670 . 0 0 "[ . 1]" 1
196 1 28 LEU QD 1 29 GLN H 2.000 . 5.500 3.131 1.909 4.018 0.091 6 0 "[ . 1]" 1
197 1 28 LEU QD 1 32 HIS HE1 2.000 . 5.500 3.659 3.245 4.134 . 0 0 "[ . 1]" 1
198 1 28 LEU HG 1 29 GLN H 2.000 . 4.000 3.183 2.084 4.286 0.286 6 0 "[ . 1]" 1
199 1 29 GLN H 1 30 ASP H 2.000 . 4.000 2.669 2.574 2.740 . 0 0 "[ . 1]" 1
200 1 29 GLN HA 1 30 ASP H 2.000 . 3.000 3.463 3.426 3.489 0.489 6 0 "[ . 1]" 1
201 1 29 GLN QB 1 30 ASP H 2.000 . 3.500 2.747 2.608 3.004 . 0 0 "[ . 1]" 1
202 1 29 GLN HG2 1 30 ASP H 2.000 . 5.000 4.855 3.962 5.027 0.027 4 0 "[ . 1]" 1
203 1 29 GLN HG3 1 30 ASP H 2.000 . 5.000 4.603 4.149 5.056 0.056 3 0 "[ . 1]" 1
204 1 30 ASP H 1 31 VAL H 2.000 . 4.000 3.801 2.654 4.477 0.477 1 0 "[ . 1]" 1
205 1 30 ASP H 1 32 HIS H 2.000 . 5.000 4.616 3.506 5.072 0.072 7 0 "[ . 1]" 1
206 1 30 ASP HA 1 31 VAL H 2.000 . 3.000 2.978 2.147 3.455 0.455 6 0 "[ . 1]" 1
207 1 30 ASP HB2 1 31 VAL H 2.000 . 4.000 2.964 1.990 4.125 0.125 10 0 "[ . 1]" 1
208 1 30 ASP HB3 1 31 VAL H 2.000 . 4.000 3.239 2.022 4.340 0.340 10 0 "[ . 1]" 1
209 1 31 VAL H 1 32 HIS H 2.000 . 4.000 2.938 2.584 3.961 . 0 0 "[ . 1]" 1
210 1 31 VAL HA 1 32 HIS H 2.000 . 3.000 3.108 2.675 3.479 0.479 2 0 "[ . 1]" 1
211 1 31 VAL HA 1 32 HIS HD2 2.000 . 5.000 4.326 2.750 5.141 0.141 9 0 "[ . 1]" 1
212 1 31 VAL HB 1 32 HIS H 2.000 . 4.500 3.783 2.053 4.613 0.113 8 0 "[ . 1]" 1
213 1 31 VAL MG1 1 32 HIS HD2 2.000 . 5.500 3.568 2.183 4.710 . 0 0 "[ . 1]" 1
214 1 31 VAL MG2 1 32 HIS HD2 2.000 . 5.500 4.323 4.006 4.630 . 0 0 "[ . 1]" 1
215 1 32 HIS HA 1 33 ASN H 2.000 . 5.000 2.799 2.178 3.623 . 0 0 "[ . 1]" 1
216 1 33 ASN H 1 34 PHE H 2.000 . 5.000 3.226 2.140 4.667 . 0 0 "[ . 1]" 1
217 1 33 ASN HA 1 34 PHE H 2.000 . 5.000 3.148 2.192 3.622 . 0 0 "[ . 1]" 1
218 1 33 ASN HB2 1 34 PHE H 2.000 . 5.000 3.207 2.121 4.478 . 0 0 "[ . 1]" 1
219 1 33 ASN HB3 1 34 PHE H 2.000 . 5.000 3.217 2.199 4.205 . 0 0 "[ . 1]" 1
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