NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588320 |
2mrw   |
25096 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mrw
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 148
_Distance_constraint_stats_list.Viol_count 640
_Distance_constraint_stats_list.Viol_total 1365.154
_Distance_constraint_stats_list.Viol_max 0.611
_Distance_constraint_stats_list.Viol_rms 0.0616
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0231
_Distance_constraint_stats_list.Viol_average_violations_only 0.1067
_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 3 VAL 1.021 0.274 3 0 "[ . 1 . 2]"
1 4 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PRO 1.021 0.274 3 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.667 0.231 4 0 "[ . 1 . 2]"
1 10 VAL 0.012 0.012 15 0 "[ . 1 . 2]"
1 11 VAL 1.636 0.231 4 0 "[ . 1 . 2]"
1 12 LEU 0.982 0.207 3 0 "[ . 1 . 2]"
1 13 VAL 0.025 0.025 13 0 "[ . 1 . 2]"
1 15 LYS 0.270 0.129 4 0 "[ . 1 . 2]"
1 16 ALA 4.729 0.251 1 0 "[ . 1 . 2]"
1 17 TRP 3.472 0.256 18 0 "[ . 1 . 2]"
1 18 GLU 7.599 0.304 20 0 "[ . 1 . 2]"
1 19 ILE 10.162 0.256 18 0 "[ . 1 . 2]"
1 20 ARG 9.036 0.276 1 0 "[ . 1 . 2]"
1 21 ALA 13.133 0.271 12 0 "[ . 1 . 2]"
1 22 LYS 9.802 0.304 20 0 "[ . 1 . 2]"
1 23 LEU 9.109 0.276 1 0 "[ . 1 . 2]"
1 24 LYS 12.447 0.273 3 0 "[ . 1 . 2]"
1 25 GLU 9.188 0.296 18 0 "[ . 1 . 2]"
1 26 TYR 6.587 0.261 14 0 "[ . 1 . 2]"
1 27 GLY 10.081 0.296 18 0 "[ . 1 . 2]"
1 28 ARG 0.643 0.253 2 0 "[ . 1 . 2]"
1 29 THR 1.215 0.270 15 0 "[ . 1 . 2]"
1 30 PHE 3.971 0.611 3 3 "[ + . - 1* . 2]"
1 31 GLN 4.844 0.611 3 3 "[ + . - 1* . 2]"
1 32 TYR 1.462 0.181 15 0 "[ . 1 . 2]"
1 33 VAL 3.939 0.241 13 0 "[ . 1 . 2]"
1 34 LYS 2.033 0.240 8 0 "[ . 1 . 2]"
1 35 ASP 2.244 0.233 14 0 "[ . 1 . 2]"
1 36 TRP 3.923 0.241 13 0 "[ . 1 . 2]"
1 38 SER 0.490 0.224 15 0 "[ . 1 . 2]"
1 40 PRO 0.490 0.224 15 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 3 VAL H 1 3 VAL HB . . 3.820 3.099 2.513 3.813 . 0 0 "[ . 1 . 2]" 1
2 1 3 VAL H 1 3 VAL MG1 . . 4.320 2.339 1.878 3.594 . 0 0 "[ . 1 . 2]" 1
3 1 3 VAL HA 1 7 PRO QB . . 5.340 4.942 2.440 5.614 0.274 3 0 "[ . 1 . 2]" 1
4 1 3 VAL MG1 1 7 PRO QB . . 5.340 3.695 2.187 4.944 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL MG2 1 4 HIS QB . . 4.580 4.004 2.645 4.500 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL MG2 1 7 PRO QB . . 5.340 2.697 1.958 4.870 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL MG2 1 7 PRO QG . . 4.020 2.770 1.991 3.968 . 0 0 "[ . 1 . 2]" 1
8 1 5 ARG HA 1 6 MET HA . . 5.500 4.518 4.350 4.837 . 0 0 "[ . 1 . 2]" 1
9 1 5 ARG QB 1 6 MET QB . . 4.530 3.719 3.234 4.385 . 0 0 "[ . 1 . 2]" 1
10 1 6 MET QB 1 7 PRO QD . . 4.500 3.718 3.313 3.865 . 0 0 "[ . 1 . 2]" 1
11 1 8 LYS HA 1 9 GLY QA . . 5.340 4.004 3.871 4.325 . 0 0 "[ . 1 . 2]" 1
12 1 9 GLY QA 1 10 VAL HA . . 5.340 4.041 3.934 4.310 . 0 0 "[ . 1 . 2]" 1
13 1 9 GLY QA 1 10 VAL MG2 . . 5.340 3.580 3.073 4.054 . 0 0 "[ . 1 . 2]" 1
14 1 9 GLY QA 1 11 VAL H . . 5.340 4.397 2.915 5.571 0.231 4 0 "[ . 1 . 2]" 1
15 1 10 VAL H 1 10 VAL MG2 . . 3.870 2.167 1.876 2.678 . 0 0 "[ . 1 . 2]" 1
16 1 10 VAL HA 1 11 VAL H . . 3.380 2.459 2.144 3.392 0.012 15 0 "[ . 1 . 2]" 1
17 1 10 VAL MG2 1 11 VAL H . . 4.930 3.962 2.627 4.405 . 0 0 "[ . 1 . 2]" 1
18 1 11 VAL H 1 12 LEU HA . . 4.730 4.651 4.340 4.937 0.207 3 0 "[ . 1 . 2]" 1
19 1 11 VAL HA 1 12 LEU H . . 3.400 2.866 2.156 3.464 0.064 12 0 "[ . 1 . 2]" 1
20 1 11 VAL MG1 1 12 LEU H . . 5.500 3.871 2.771 4.377 . 0 0 "[ . 1 . 2]" 1
21 1 12 LEU H 1 12 LEU QB . . 3.660 2.519 2.167 3.413 . 0 0 "[ . 1 . 2]" 1
22 1 12 LEU HA 1 13 VAL H . . 3.380 2.458 2.148 3.405 0.025 13 0 "[ . 1 . 2]" 1
23 1 13 VAL H 1 13 VAL MG2 . . 4.200 2.129 1.835 2.702 . 0 0 "[ . 1 . 2]" 1
24 1 15 LYS H 1 16 ALA H . . 3.000 2.623 2.393 2.978 . 0 0 "[ . 1 . 2]" 1
25 1 15 LYS HA 1 16 ALA H . . 3.500 3.156 2.613 3.526 0.026 6 0 "[ . 1 . 2]" 1
26 1 15 LYS HA 1 17 TRP H . . 4.400 3.698 3.208 4.192 . 0 0 "[ . 1 . 2]" 1
27 1 15 LYS HA 1 18 GLU H . . 3.400 3.250 2.923 3.529 0.129 4 0 "[ . 1 . 2]" 1
28 1 15 LYS HA 1 18 GLU QB . . 4.310 3.162 2.531 3.682 . 0 0 "[ . 1 . 2]" 1
29 1 16 ALA H 1 17 TRP H . . 3.000 2.678 2.540 2.802 . 0 0 "[ . 1 . 2]" 1
30 1 16 ALA HA 1 17 TRP H . . 3.500 3.502 3.426 3.559 0.059 10 0 "[ . 1 . 2]" 1
31 1 16 ALA HA 1 18 GLU H . . 4.400 4.356 3.997 4.610 0.210 11 0 "[ . 1 . 2]" 1
32 1 16 ALA HA 1 19 ILE H . . 3.400 3.526 3.268 3.651 0.251 1 0 "[ . 1 . 2]" 1
33 1 16 ALA HA 1 19 ILE HB . . 4.400 3.468 2.336 4.326 . 0 0 "[ . 1 . 2]" 1
34 1 16 ALA HA 1 19 ILE MG . . 5.500 2.830 1.872 4.300 . 0 0 "[ . 1 . 2]" 1
35 1 16 ALA HA 1 20 ARG H . . 4.200 4.134 3.841 4.433 0.233 5 0 "[ . 1 . 2]" 1
36 1 16 ALA MB 1 17 TRP H . . 5.500 2.687 2.418 2.969 . 0 0 "[ . 1 . 2]" 1
37 1 17 TRP H 1 17 TRP QB . . 3.490 2.303 2.125 2.502 . 0 0 "[ . 1 . 2]" 1
38 1 17 TRP H 1 18 GLU H . . 3.000 2.523 2.355 2.657 . 0 0 "[ . 1 . 2]" 1
39 1 17 TRP HA 1 18 GLU H . . 3.500 3.511 3.431 3.549 0.049 6 0 "[ . 1 . 2]" 1
40 1 17 TRP HA 1 19 ILE H . . 4.400 4.519 4.264 4.656 0.256 18 0 "[ . 1 . 2]" 1
41 1 18 GLU H 1 19 ILE H . . 3.000 2.606 2.438 2.758 . 0 0 "[ . 1 . 2]" 1
42 1 18 GLU HA 1 19 ILE H . . 3.500 3.543 3.496 3.575 0.075 11 0 "[ . 1 . 2]" 1
43 1 18 GLU HA 1 19 ILE HA . . 5.500 4.762 4.693 4.836 . 0 0 "[ . 1 . 2]" 1
44 1 18 GLU HA 1 20 ARG H . . 4.400 4.356 4.154 4.598 0.198 3 0 "[ . 1 . 2]" 1
45 1 18 GLU HA 1 21 ALA H . . 3.400 3.477 3.246 3.636 0.236 13 0 "[ . 1 . 2]" 1
46 1 18 GLU HA 1 21 ALA HA . . 5.500 5.491 5.207 5.724 0.224 8 0 "[ . 1 . 2]" 1
47 1 18 GLU HA 1 21 ALA MB . . 3.400 2.771 2.455 3.002 . 0 0 "[ . 1 . 2]" 1
48 1 18 GLU HA 1 22 LYS H . . 4.200 4.047 3.800 4.319 0.119 10 0 "[ . 1 . 2]" 1
49 1 18 GLU QB 1 19 ILE H . . 3.950 2.536 2.314 2.721 . 0 0 "[ . 1 . 2]" 1
50 1 18 GLU QB 1 22 LYS QB . . 4.650 4.510 4.011 4.954 0.304 20 0 "[ . 1 . 2]" 1
51 1 19 ILE H 1 19 ILE HB . . 4.160 2.514 2.398 2.621 . 0 0 "[ . 1 . 2]" 1
52 1 19 ILE H 1 20 ARG H . . 3.000 2.648 2.500 2.766 . 0 0 "[ . 1 . 2]" 1
53 1 19 ILE HA 1 20 ARG H . . 3.500 3.523 3.477 3.568 0.068 2 0 "[ . 1 . 2]" 1
54 1 19 ILE HA 1 20 ARG HA . . 5.500 4.759 4.674 4.830 . 0 0 "[ . 1 . 2]" 1
55 1 19 ILE HA 1 21 ALA H . . 4.400 4.400 4.091 4.614 0.214 17 0 "[ . 1 . 2]" 1
56 1 19 ILE HA 1 22 LYS H . . 3.400 3.501 3.226 3.636 0.236 19 0 "[ . 1 . 2]" 1
57 1 19 ILE HA 1 22 LYS QB . . 4.310 2.850 2.311 3.983 . 0 0 "[ . 1 . 2]" 1
58 1 19 ILE HA 1 23 LEU H . . 4.200 3.950 3.707 4.143 . 0 0 "[ . 1 . 2]" 1
59 1 19 ILE QG 1 19 ILE MG . . 3.220 2.234 2.085 2.330 . 0 0 "[ . 1 . 2]" 1
60 1 20 ARG H 1 20 ARG QB . . 2.990 2.268 2.137 2.480 . 0 0 "[ . 1 . 2]" 1
61 1 20 ARG H 1 21 ALA H . . 3.000 2.600 2.447 2.787 . 0 0 "[ . 1 . 2]" 1
62 1 20 ARG HA 1 21 ALA H . . 3.500 3.522 3.459 3.563 0.063 17 0 "[ . 1 . 2]" 1
63 1 20 ARG HA 1 22 LYS H . . 4.400 4.499 4.263 4.627 0.227 18 0 "[ . 1 . 2]" 1
64 1 20 ARG HA 1 23 LEU H . . 3.400 3.557 3.309 3.676 0.276 1 0 "[ . 1 . 2]" 1
65 1 20 ARG HA 1 23 LEU QB . . 4.310 2.703 2.375 3.064 . 0 0 "[ . 1 . 2]" 1
66 1 20 ARG HA 1 24 LYS H . . 4.200 4.179 3.906 4.433 0.233 15 0 "[ . 1 . 2]" 1
67 1 21 ALA H 1 21 ALA MB . . 3.360 2.229 2.169 2.279 . 0 0 "[ . 1 . 2]" 1
68 1 21 ALA H 1 22 LYS H . . 3.000 2.611 2.440 2.776 . 0 0 "[ . 1 . 2]" 1
69 1 21 ALA HA 1 22 LYS H . . 3.500 3.532 3.503 3.564 0.064 19 0 "[ . 1 . 2]" 1
70 1 21 ALA HA 1 23 LEU H . . 4.400 4.464 4.177 4.613 0.213 6 0 "[ . 1 . 2]" 1
71 1 21 ALA HA 1 24 LYS H . . 3.400 3.545 3.339 3.671 0.271 12 0 "[ . 1 . 2]" 1
72 1 21 ALA HA 1 24 LYS QB . . 4.310 2.974 2.611 4.149 . 0 0 "[ . 1 . 2]" 1
73 1 21 ALA HA 1 25 GLU H . . 4.200 4.346 4.102 4.459 0.259 14 0 "[ . 1 . 2]" 1
74 1 22 LYS H 1 22 LYS QB . . 2.910 2.250 2.091 2.562 . 0 0 "[ . 1 . 2]" 1
75 1 22 LYS H 1 23 LEU H . . 3.000 2.627 2.487 2.745 . 0 0 "[ . 1 . 2]" 1
76 1 22 LYS HA 1 23 LEU H . . 3.500 3.529 3.474 3.553 0.053 13 0 "[ . 1 . 2]" 1
77 1 22 LYS HA 1 24 LYS H . . 4.400 4.261 3.965 4.541 0.141 18 0 "[ . 1 . 2]" 1
78 1 22 LYS HA 1 25 GLU H . . 3.400 3.443 3.241 3.637 0.237 17 0 "[ . 1 . 2]" 1
79 1 22 LYS HA 1 25 GLU QB . . 4.310 2.840 2.219 4.249 . 0 0 "[ . 1 . 2]" 1
80 1 22 LYS HA 1 26 TYR H . . 4.200 4.080 3.726 4.415 0.215 17 0 "[ . 1 . 2]" 1
81 1 22 LYS QB 1 22 LYS QD . . 3.210 2.237 2.124 2.384 . 0 0 "[ . 1 . 2]" 1
82 1 22 LYS QB 1 23 LEU MD1 . . 3.820 3.051 2.414 3.826 0.006 20 0 "[ . 1 . 2]" 1
83 1 22 LYS QG 1 23 LEU MD1 . . 4.220 3.355 2.055 4.195 . 0 0 "[ . 1 . 2]" 1
84 1 23 LEU H 1 23 LEU QB . . 3.340 2.125 2.086 2.174 . 0 0 "[ . 1 . 2]" 1
85 1 23 LEU H 1 23 LEU MD1 . . 5.080 2.701 2.443 3.199 . 0 0 "[ . 1 . 2]" 1
86 1 23 LEU H 1 24 LYS H . . 3.000 2.599 2.380 2.712 . 0 0 "[ . 1 . 2]" 1
87 1 23 LEU HA 1 23 LEU MD1 . . 4.760 2.191 2.089 2.312 . 0 0 "[ . 1 . 2]" 1
88 1 23 LEU HA 1 24 LYS H . . 3.500 3.501 3.424 3.563 0.063 18 0 "[ . 1 . 2]" 1
89 1 23 LEU HA 1 25 GLU H . . 4.400 4.184 3.867 4.587 0.187 2 0 "[ . 1 . 2]" 1
90 1 23 LEU HA 1 26 TYR H . . 3.400 3.526 3.255 3.661 0.261 14 0 "[ . 1 . 2]" 1
91 1 23 LEU HA 1 26 TYR QB . . 4.310 3.143 2.574 3.898 . 0 0 "[ . 1 . 2]" 1
92 1 23 LEU HA 1 27 GLY H . . 4.200 3.602 3.239 4.203 0.003 2 0 "[ . 1 . 2]" 1
93 1 23 LEU QB 1 23 LEU MD1 . . 3.160 2.336 2.250 2.421 . 0 0 "[ . 1 . 2]" 1
94 1 23 LEU QB 1 23 LEU MD2 . . 2.810 2.092 2.078 2.100 . 0 0 "[ . 1 . 2]" 1
95 1 23 LEU HB2 1 23 LEU MD2 . . 3.480 2.361 2.305 2.448 . 0 0 "[ . 1 . 2]" 1
96 1 23 LEU HB3 1 23 LEU MD2 . . 3.480 2.341 2.258 2.415 . 0 0 "[ . 1 . 2]" 1
97 1 24 LYS H 1 24 LYS QB . . 3.230 2.313 2.234 2.622 . 0 0 "[ . 1 . 2]" 1
98 1 24 LYS H 1 25 GLU H . . 3.000 2.465 2.308 2.659 . 0 0 "[ . 1 . 2]" 1
99 1 24 LYS HA 1 25 GLU H . . 3.500 3.468 3.342 3.552 0.052 2 0 "[ . 1 . 2]" 1
100 1 24 LYS HA 1 26 TYR H . . 4.400 4.464 4.061 4.625 0.225 19 0 "[ . 1 . 2]" 1
101 1 24 LYS HA 1 27 GLY H . . 3.400 3.589 3.388 3.668 0.268 7 0 "[ . 1 . 2]" 1
102 1 24 LYS HA 1 27 GLY HA2 . . 5.500 5.515 5.178 5.773 0.273 3 0 "[ . 1 . 2]" 1
103 1 24 LYS HA 1 27 GLY HA3 . . 5.500 4.343 3.695 5.184 . 0 0 "[ . 1 . 2]" 1
104 1 24 LYS HA 1 28 ARG HA . . 5.500 4.043 2.600 5.753 0.253 2 0 "[ . 1 . 2]" 1
105 1 25 GLU H 1 25 GLU QB . . 3.690 2.304 2.133 2.856 . 0 0 "[ . 1 . 2]" 1
106 1 25 GLU H 1 26 TYR H . . 3.000 2.466 2.182 2.679 . 0 0 "[ . 1 . 2]" 1
107 1 25 GLU HA 1 26 TYR H . . 3.500 3.521 3.411 3.570 0.070 14 0 "[ . 1 . 2]" 1
108 1 25 GLU HA 1 26 TYR HA . . 5.500 4.649 4.570 4.724 . 0 0 "[ . 1 . 2]" 1
109 1 25 GLU HA 1 27 GLY H . . 4.400 4.501 3.815 4.696 0.296 18 0 "[ . 1 . 2]" 1
110 1 25 GLU HA 1 28 ARG QB . . 4.310 3.871 3.210 4.485 0.175 12 0 "[ . 1 . 2]" 1
111 1 26 TYR H 1 26 TYR QB . . 3.460 2.284 2.163 2.375 . 0 0 "[ . 1 . 2]" 1
112 1 26 TYR H 1 27 GLY H . . 3.000 2.363 2.187 2.523 . 0 0 "[ . 1 . 2]" 1
113 1 26 TYR HA 1 26 TYR HD2 . . 4.690 4.078 3.203 4.521 . 0 0 "[ . 1 . 2]" 1
114 1 26 TYR HA 1 27 GLY H . . 3.500 3.493 3.283 3.545 0.045 17 0 "[ . 1 . 2]" 1
115 1 27 GLY QA 1 29 THR H . . 5.340 3.976 2.880 5.273 . 0 0 "[ . 1 . 2]" 1
116 1 27 GLY QA 1 29 THR HA . . 5.340 5.311 4.985 5.610 0.270 15 0 "[ . 1 . 2]" 1
117 1 28 ARG QB 1 30 PHE H . . 5.340 4.447 2.794 5.422 0.082 15 0 "[ . 1 . 2]" 1
118 1 29 THR HA 1 30 PHE H . . 3.560 2.931 2.157 3.567 0.007 3 0 "[ . 1 . 2]" 1
119 1 30 PHE H 1 30 PHE HD2 . . 5.500 4.428 2.715 5.782 0.282 10 0 "[ . 1 . 2]" 1
120 1 30 PHE HD2 1 31 GLN H . . 5.500 5.109 2.677 6.111 0.611 3 3 "[ + . - 1* . 2]" 1
121 1 31 GLN H 1 31 GLN QB . . 3.590 2.603 2.130 3.355 . 0 0 "[ . 1 . 2]" 1
122 1 31 GLN HA 1 32 TYR HA . . 5.500 4.797 4.715 4.870 . 0 0 "[ . 1 . 2]" 1
123 1 31 GLN HA 1 34 LYS H . . 3.500 3.384 3.198 3.628 0.128 14 0 "[ . 1 . 2]" 1
124 1 31 GLN HA 1 34 LYS QB . . 4.400 2.827 2.395 3.482 . 0 0 "[ . 1 . 2]" 1
125 1 31 GLN HA 1 35 ASP H . . 4.500 4.387 4.110 4.733 0.233 14 0 "[ . 1 . 2]" 1
126 1 32 TYR H 1 32 TYR QB . . 3.370 2.262 2.145 2.463 . 0 0 "[ . 1 . 2]" 1
127 1 32 TYR H 1 32 TYR HD2 . . 5.500 3.922 2.239 5.128 . 0 0 "[ . 1 . 2]" 1
128 1 32 TYR H 1 33 VAL H . . 3.000 2.720 2.504 2.878 . 0 0 "[ . 1 . 2]" 1
129 1 32 TYR HA 1 33 VAL H . . 3.500 3.528 3.447 3.578 0.078 15 0 "[ . 1 . 2]" 1
130 1 32 TYR HA 1 34 LYS H . . 4.500 4.089 3.742 4.554 0.054 19 0 "[ . 1 . 2]" 1
131 1 32 TYR HA 1 35 ASP H . . 3.500 3.451 3.182 3.681 0.181 15 0 "[ . 1 . 2]" 1
132 1 32 TYR HA 1 35 ASP QB . . 4.400 2.884 2.175 3.498 . 0 0 "[ . 1 . 2]" 1
133 1 32 TYR QB 1 35 ASP QB . . 5.180 4.596 3.946 5.136 . 0 0 "[ . 1 . 2]" 1
134 1 33 VAL H 1 33 VAL MG2 . . 4.360 2.472 1.783 3.784 . 0 0 "[ . 1 . 2]" 1
135 1 33 VAL H 1 34 LYS H . . 3.000 2.554 2.451 2.658 . 0 0 "[ . 1 . 2]" 1
136 1 33 VAL HA 1 34 LYS H . . 3.500 3.436 3.296 3.549 0.049 6 0 "[ . 1 . 2]" 1
137 1 33 VAL HA 1 35 ASP H . . 4.400 4.283 3.921 4.573 0.173 12 0 "[ . 1 . 2]" 1
138 1 33 VAL HA 1 36 TRP H . . 3.400 3.509 3.143 3.641 0.241 13 0 "[ . 1 . 2]" 1
139 1 33 VAL HA 1 36 TRP QB . . 4.310 3.087 2.454 4.439 0.129 17 0 "[ . 1 . 2]" 1
140 1 33 VAL HB 1 34 LYS H . . 4.400 3.456 2.423 4.272 . 0 0 "[ . 1 . 2]" 1
141 1 33 VAL MG2 1 34 LYS H . . 4.960 3.562 2.604 4.221 . 0 0 "[ . 1 . 2]" 1
142 1 34 LYS H 1 34 LYS QB . . 3.290 2.310 2.162 2.636 . 0 0 "[ . 1 . 2]" 1
143 1 34 LYS H 1 35 ASP H . . 3.000 2.369 2.118 2.618 . 0 0 "[ . 1 . 2]" 1
144 1 34 LYS HA 1 35 ASP H . . 3.500 3.486 3.352 3.539 0.039 12 0 "[ . 1 . 2]" 1
145 1 34 LYS HA 1 36 TRP H . . 4.400 4.328 3.717 4.640 0.240 8 0 "[ . 1 . 2]" 1
146 1 35 ASP H 1 36 TRP H . . 3.000 2.378 2.135 2.562 . 0 0 "[ . 1 . 2]" 1
147 1 35 ASP HA 1 36 TRP H . . 3.500 3.477 3.341 3.528 0.028 18 0 "[ . 1 . 2]" 1
148 1 38 SER QB 1 40 PRO QD . . 4.760 4.161 2.885 4.984 0.224 15 0 "[ . 1 . 2]" 1
stop_
save_
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