NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374626 |
1eio   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1eio
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 172
_Distance_constraint_stats_list.Viol_count 437
_Distance_constraint_stats_list.Viol_total 6412.074
_Distance_constraint_stats_list.Viol_max 19.544
_Distance_constraint_stats_list.Viol_rms 2.7152
_Distance_constraint_stats_list.Viol_average_all_restraints 1.4912
_Distance_constraint_stats_list.Viol_average_violations_only 2.9346
_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 ALA 5.655 1.925 2 4 "[ +*-*]"
1 2 PHE 40.816 7.598 5 5 [***-+]
1 3 THR 143.670 19.544 4 5 [*-*+*]
1 4 GLY 26.322 2.506 2 5 [*+-**]
1 5 LYS 44.671 5.739 5 5 [-***+]
1 6 TYR 247.209 12.009 4 5 [**-+*]
1 7 GLU 45.046 4.510 5 5 [*-**+]
1 8 ILE 83.836 5.739 5 5 [***-+]
1 9 GLU 166.114 7.825 5 5 [*-**+]
1 10 SER 135.113 6.183 3 5 [**+-*]
1 11 GLU 51.923 3.245 4 5 [**-+*]
1 12 LYS 83.485 7.136 5 5 [-***+]
1 13 ASN 263.969 14.597 3 5 [*-+**]
1 14 TYR 85.749 6.196 1 5 [+*-**]
1 15 ASP 21.592 2.027 3 5 [**+-*]
1 16 GLU 0.824 0.473 4 0 "[ .]"
1 17 PHE 47.495 4.904 3 5 [-*+**]
1 18 MET 0.452 0.127 2 0 "[ .]"
1 19 LYS 55.083 6.196 1 5 [+**-*]
1 20 ARG 3.849 0.804 2 5 [*+-**]
1 21 LEU 40.871 5.848 5 5 [**-*+]
1 22 ALA 14.172 3.302 1 5 [+***-]
1 23 LEU 46.878 4.904 3 5 [-*+**]
1 24 PRO 205.753 14.597 3 5 [-*+**]
1 25 SER 14.172 3.302 1 5 [+***-]
1 26 ASP 0.357 0.217 2 0 "[ .]"
1 27 ALA 3.042 1.345 1 3 "[+* -.]"
1 28 ILE 24.810 2.375 3 5 [-*+**]
1 29 ASP 4.155 0.911 3 2 "[* + .]"
1 30 LYS 36.743 4.711 2 5 [*+-**]
1 31 ALA 101.402 12.009 4 5 [**-+*]
1 32 ARG 57.988 5.550 1 5 [+**-*]
1 33 ASN 57.440 4.711 2 5 [*+-**]
1 34 LEU 130.704 19.544 4 5 [***+-]
1 35 LYS 118.610 5.550 1 5 [+***-]
1 36 ILE 14.629 1.922 3 5 [**+*-]
1 37 ILE 50.251 5.161 4 5 [*-*+*]
1 38 SER 86.718 7.598 5 5 [-***+]
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 ALA HA 1 2 PHE QD . . 3.800 4.931 4.217 5.725 1.925 2 4 "[ +*-*]" 1
2 1 1 ALA MB 1 2 PHE QD . . 5.600 4.223 3.550 4.850 . 0 0 "[ .]" 1
3 1 2 PHE HA 1 38 SER H . . 4.800 11.832 11.150 12.398 7.598 5 5 [*-**+] 1
4 1 3 THR CB 1 34 LEU CB . . 4.500 23.084 22.556 24.044 19.544 4 5 [*-*+*] 1
5 1 3 THR H 1 4 GLY H . . 2.800 4.601 4.319 4.699 1.899 3 5 [*-+**] 1
6 1 3 THR HA 1 4 GLY H . . 3.600 2.331 2.283 2.371 . 0 0 "[ .]" 1
7 1 3 THR HA 1 6 TYR H . . 3.600 7.941 7.433 8.394 4.794 5 5 [**-*+] 1
8 1 3 THR HA 1 6 TYR QB . . 3.600 7.608 6.993 7.934 4.334 1 5 [+-***] 1
9 1 4 GLY H 1 5 LYS H . . 2.800 4.636 4.450 5.306 2.506 2 5 [*+-**] 1
10 1 4 GLY H 1 6 TYR H . . 4.800 6.427 6.182 6.708 1.908 5 5 [**-*+] 1
11 1 5 LYS H 1 6 TYR H . . 2.800 4.373 4.203 4.483 1.683 4 5 [-**+*] 1
12 1 5 LYS HA 1 6 TYR H . . 3.600 2.293 2.192 2.399 . 0 0 "[ .]" 1
13 1 5 LYS HA 1 8 ILE H . . 3.600 9.125 8.848 9.339 5.739 5 5 [-***+] 1
14 1 5 LYS QB 1 6 TYR H . . 4.600 3.501 2.523 3.964 . 0 0 "[ .]" 1
15 1 5 LYS QD 1 6 TYR H . . 5.800 4.775 4.576 5.195 . 0 0 "[ .]" 1
16 1 6 TYR H 1 6 TYR QB . . 2.800 2.706 2.629 2.828 0.028 2 0 "[ .]" 1
17 1 6 TYR H 1 7 GLU H . . 2.800 4.438 4.356 4.469 1.669 3 5 [*-+**] 1
18 1 6 TYR H 1 8 ILE H . . 4.800 6.957 6.821 7.058 2.258 5 5 [**-*+] 1
19 1 6 TYR HA 1 7 GLU H . . 3.600 2.296 2.208 2.339 . 0 0 "[ .]" 1
20 1 6 TYR HA 1 8 ILE H . . 4.800 6.388 6.203 6.494 1.694 2 5 [*+-**] 1
21 1 6 TYR HA 1 9 GLU H . . 3.600 8.168 7.800 8.669 5.069 4 5 [-**+*] 1
22 1 6 TYR HA 1 9 GLU QB . . 3.600 8.115 7.303 9.123 5.523 4 5 [-**+*] 1
23 1 6 TYR HA 1 10 SER H . . 4.800 10.222 9.846 10.765 5.965 4 5 [-**+*] 1
24 1 6 TYR QB 1 7 GLU H . . 2.800 2.592 2.374 2.678 . 0 0 "[ .]" 1
25 1 6 TYR QB 1 31 ALA HA . . 3.600 14.556 13.432 15.609 12.009 4 5 [**-+*] 1
26 1 6 TYR QB 1 31 ALA MB . . 4.800 11.841 10.111 13.025 8.225 4 5 [**-+*] 1
27 1 7 GLU H 1 8 ILE H . . 2.800 4.461 4.441 4.499 1.699 5 5 [*-**+] 1
28 1 7 GLU H 1 9 GLU H . . 4.800 6.136 5.906 6.443 1.643 4 5 [*-*+*] 1
29 1 7 GLU HA 1 8 ILE H . . 3.600 2.325 2.224 2.409 . 0 0 "[ .]" 1
30 1 7 GLU HA 1 10 SER H . . 3.600 7.974 7.847 8.110 4.510 5 5 [*-**+] 1
31 1 8 ILE H 1 9 GLU H . . 2.800 4.627 4.579 4.677 1.877 1 5 [+-***] 1
32 1 8 ILE H 1 10 SER H . . 4.800 6.145 6.019 6.241 1.441 5 5 [***-+] 1
33 1 8 ILE HA 1 9 GLU H . . 3.600 2.164 2.112 2.214 . 0 0 "[ .]" 1
34 1 8 ILE HA 1 11 GLU QB . . 4.600 7.264 7.062 7.845 3.245 4 5 [**-+*] 1
35 1 8 ILE HA 1 11 GLU QG . . 5.800 5.177 4.875 5.741 . 0 0 "[ .]" 1
36 1 9 GLU H 1 9 GLU QG . . 4.600 3.886 3.086 4.103 . 0 0 "[ .]" 1
37 1 9 GLU H 1 10 SER H . . 2.800 2.092 2.024 2.180 . 0 0 "[ .]" 1
38 1 9 GLU H 1 11 GLU H . . 4.800 6.230 6.007 6.452 1.652 4 5 [*-*+*] 1
39 1 9 GLU HA 1 10 SER H . . 3.600 3.632 3.610 3.664 0.064 5 0 "[ .]" 1
40 1 9 GLU HA 1 12 LYS H . . 3.600 10.285 9.639 10.736 7.136 5 5 [***-+] 1
41 1 9 GLU HA 1 12 LYS QB . . 4.600 9.967 9.110 10.665 6.065 3 5 [**+-*] 1
42 1 9 GLU HA 1 13 ASN H . . 4.800 12.263 11.588 12.625 7.825 5 5 [***-+] 1
43 1 9 GLU QB 1 10 SER H . . 3.600 2.570 2.487 2.660 . 0 0 "[ .]" 1
44 1 10 SER H 1 11 GLU H . . 2.800 4.347 4.304 4.412 1.612 5 5 [*-**+] 1
45 1 10 SER HA 1 11 GLU H . . 3.600 2.405 2.340 2.467 . 0 0 "[ .]" 1
46 1 10 SER HA 1 13 ASN H . . 3.600 7.943 7.132 8.327 4.727 5 5 [***-+] 1
47 1 10 SER HA 1 13 ASN QB . . 3.600 9.557 9.302 9.783 6.183 3 5 [*-+**] 1
48 1 10 SER HA 1 14 TYR H . . 4.800 8.802 8.339 9.303 4.503 4 5 [*-*+*] 1
49 1 11 GLU H 1 12 LYS H . . 2.800 4.230 3.976 4.370 1.570 3 5 [**+-*] 1
50 1 11 GLU H 1 13 ASN H . . 4.800 5.653 4.676 6.129 1.329 5 4 "[*-* +]" 1
51 1 11 GLU HA 1 12 LYS H . . 3.600 2.295 2.259 2.333 . 0 0 "[ .]" 1
52 1 11 GLU HA 1 14 TYR H . . 3.600 5.469 5.131 5.637 2.037 1 5 [+-***] 1
53 1 11 GLU HA 1 14 TYR QB . . 4.600 5.166 4.730 5.545 0.945 5 3 "[* - +]" 1
54 1 12 LYS H 1 13 ASN H . . 2.800 2.464 2.013 3.260 0.460 4 0 "[ .]" 1
55 1 12 LYS H 1 14 TYR H . . 4.800 4.338 3.824 5.140 0.340 4 0 "[ .]" 1
56 1 12 LYS HA 1 13 ASN H . . 3.600 3.243 2.580 3.570 . 0 0 "[ .]" 1
57 1 12 LYS HA 1 15 ASP H . . 4.800 6.541 6.392 6.827 2.027 3 5 [-*+**] 1
58 1 12 LYS HA 1 15 ASP QB . . 5.800 7.116 6.867 7.499 1.699 3 5 [-*+**] 1
59 1 12 LYS QB 1 13 ASN H . . 4.600 3.435 2.487 4.048 . 0 0 "[ .]" 1
60 1 12 LYS QB 1 13 ASN QB . . 5.800 3.890 2.742 4.585 . 0 0 "[ .]" 1
61 1 13 ASN CB 1 24 PRO CB . . 4.500 18.273 17.336 19.097 14.597 3 5 [**+-*] 1
62 1 13 ASN H 1 13 ASN QB . . 3.600 2.649 2.298 3.237 . 0 0 "[ .]" 1
63 1 13 ASN H 1 14 TYR H . . 2.800 2.518 2.161 3.027 0.227 4 0 "[ .]" 1
64 1 13 ASN HA 1 13 ASN QB . . 2.800 2.525 2.362 2.604 . 0 0 "[ .]" 1
65 1 13 ASN HA 1 14 TYR H . . 3.600 3.138 2.821 3.593 . 0 0 "[ .]" 1
66 1 13 ASN HA 1 16 GLU QB . . 4.600 4.154 3.439 5.073 0.473 4 0 "[ .]" 1
67 1 13 ASN QB 1 14 TYR H . . 3.600 3.379 2.131 3.792 0.192 3 0 "[ .]" 1
68 1 13 ASN QB 1 24 PRO HA . . 4.800 15.268 14.339 16.384 11.584 3 5 [*-+**] 1
69 1 13 ASN QB 1 24 PRO QB . . 5.500 15.106 14.536 15.911 10.411 3 5 [*-+**] 1
70 1 14 TYR H 1 15 ASP H . . 2.800 3.141 2.978 3.594 0.794 4 1 "[ +.]" 1
71 1 14 TYR HA 1 15 ASP H . . 3.600 3.570 3.513 3.607 0.007 5 0 "[ .]" 1
72 1 14 TYR HA 1 17 PHE H . . 3.600 3.708 3.643 3.836 0.236 4 0 "[ .]" 1
73 1 14 TYR HA 1 17 PHE QB . . 3.600 2.728 2.622 2.835 . 0 0 "[ .]" 1
74 1 14 TYR HA 1 19 LYS H . . 3.600 6.686 6.497 7.062 3.462 1 5 [+**-*] 1
75 1 14 TYR HA 1 19 LYS HA . . 3.600 9.402 9.187 9.796 6.196 1 5 [+**-*] 1
76 1 14 TYR QB 1 15 ASP H . . 4.600 2.713 2.522 3.196 . 0 0 "[ .]" 1
77 1 14 TYR QB 1 19 LYS CG . . 8.200 9.388 8.759 9.807 1.607 3 5 [**+-*] 1
78 1 15 ASP H 1 16 GLU H . . 2.800 2.844 2.705 3.037 0.237 1 0 "[ .]" 1
79 1 15 ASP H 1 17 PHE H . . 4.800 4.028 3.740 4.163 . 0 0 "[ .]" 1
80 1 15 ASP HA 1 16 GLU H . . 3.600 3.565 3.516 3.620 0.020 4 0 "[ .]" 1
81 1 15 ASP HA 1 17 PHE H . . 4.800 4.185 3.749 4.500 . 0 0 "[ .]" 1
82 1 15 ASP HA 1 19 LYS H . . 3.600 4.449 3.983 5.067 1.467 1 3 "[+*- .]" 1
83 1 16 GLU HA 1 17 PHE H . . 3.600 3.451 3.254 3.570 . 0 0 "[ .]" 1
84 1 16 GLU HA 1 17 PHE HA . . 5.500 4.724 4.606 4.789 . 0 0 "[ .]" 1
85 1 17 PHE H 1 17 PHE QB . . 3.600 2.285 2.204 2.403 . 0 0 "[ .]" 1
86 1 17 PHE H 1 18 MET H . . 2.800 2.487 2.219 2.698 . 0 0 "[ .]" 1
87 1 17 PHE H 1 19 LYS H . . 4.800 3.962 3.578 4.119 . 0 0 "[ .]" 1
88 1 17 PHE HA 1 17 PHE QB . . 2.800 2.485 2.440 2.532 . 0 0 "[ .]" 1
89 1 17 PHE HA 1 18 MET H . . 3.600 3.606 3.563 3.636 0.036 4 0 "[ .]" 1
90 1 17 PHE HA 1 18 MET QB . . 6.500 5.544 5.471 5.597 . 0 0 "[ .]" 1
91 1 17 PHE HA 1 23 LEU QB . . 5.800 8.173 7.607 8.807 3.007 5 5 [-***+] 1
92 1 17 PHE QB 1 23 LEU HA . . 5.500 9.984 9.387 10.404 4.904 3 5 [-*+**] 1
93 1 17 PHE QB 1 23 LEU QB . . 4.600 7.118 6.391 7.746 3.146 5 5 [-***+] 1
94 1 18 MET H 1 18 MET HA . . 2.800 2.858 2.764 2.927 0.127 2 0 "[ .]" 1
95 1 18 MET H 1 19 LYS H . . 2.800 2.726 2.539 2.821 0.021 4 0 "[ .]" 1
96 1 18 MET HA 1 19 LYS CG . . 7.200 6.507 6.296 6.781 . 0 0 "[ .]" 1
97 1 18 MET HA 1 19 LYS H . . 3.600 3.568 3.516 3.613 0.013 5 0 "[ .]" 1
98 1 19 LYS H 1 19 LYS HA . . 2.800 2.819 2.751 2.912 0.112 2 0 "[ .]" 1
99 1 19 LYS H 1 20 ARG H . . 2.800 2.741 2.572 2.936 0.136 3 0 "[ .]" 1
100 1 19 LYS HA 1 20 ARG H . . 3.600 3.513 3.480 3.555 . 0 0 "[ .]" 1
101 1 20 ARG H 1 21 LEU H . . 4.800 2.351 2.140 2.515 . 0 0 "[ .]" 1
102 1 20 ARG HA 1 21 LEU H . . 2.800 3.527 3.394 3.604 0.804 2 5 [*+-**] 1
103 1 20 ARG QB 1 21 LEU H . . 4.600 2.857 2.603 3.226 . 0 0 "[ .]" 1
104 1 21 LEU HA 1 24 PRO QB . . 4.800 10.540 10.386 10.648 5.848 5 5 [-***+] 1
105 1 21 LEU HA 1 28 ILE MD . . 5.800 7.508 7.037 7.996 2.196 1 5 [+***-] 1
106 1 22 ALA HA 1 25 SER QB . . 5.800 8.634 8.138 9.102 3.302 1 5 [+***-] 1
107 1 23 LEU HA 1 24 PRO HA . . 5.500 4.265 4.122 4.371 . 0 0 "[ .]" 1
108 1 24 PRO HA 1 25 SER H . . 3.600 2.290 2.162 2.504 . 0 0 "[ .]" 1
109 1 24 PRO HA 1 25 SER HA . . 5.500 4.252 3.885 4.435 . 0 0 "[ .]" 1
110 1 24 PRO HA 1 27 ALA H . . 4.800 5.363 4.890 6.145 1.345 1 3 "[+* -.]" 1
111 1 24 PRO HA 1 28 ILE MD . . 6.500 4.203 3.760 4.884 . 0 0 "[ .]" 1
112 1 24 PRO QB 1 25 SER H . . 4.800 2.756 2.237 3.045 . 0 0 "[ .]" 1
113 1 24 PRO QB 1 28 ILE H . . 4.800 5.235 4.877 5.576 0.776 3 2 "[ + -]" 1
114 1 24 PRO QB 1 28 ILE MD . . 4.600 5.165 4.742 5.672 1.072 3 3 "[- + *]" 1
115 1 25 SER H 1 26 ASP H . . 3.600 3.190 2.599 3.512 . 0 0 "[ .]" 1
116 1 25 SER H 1 28 ILE MD . . 5.800 4.112 3.794 4.425 . 0 0 "[ .]" 1
117 1 25 SER HA 1 26 ASP H . . 3.600 3.076 2.315 3.536 . 0 0 "[ .]" 1
118 1 25 SER HA 1 28 ILE H . . 3.600 3.274 2.952 3.555 . 0 0 "[ .]" 1
119 1 25 SER HA 1 28 ILE HB . . 3.600 2.867 2.499 3.363 . 0 0 "[ .]" 1
120 1 25 SER HA 1 28 ILE MD . . 4.600 2.682 2.483 2.896 . 0 0 "[ .]" 1
121 1 25 SER HA 1 28 ILE MG . . 5.800 4.310 4.053 4.687 . 0 0 "[ .]" 1
122 1 26 ASP H 1 27 ALA H . . 3.600 2.486 2.084 3.274 . 0 0 "[ .]" 1
123 1 26 ASP HA 1 27 ALA H . . 3.600 3.326 2.436 3.610 0.010 4 0 "[ .]" 1
124 1 26 ASP HA 1 29 ASP H . . 3.600 3.446 2.885 3.817 0.217 2 0 "[ .]" 1
125 1 26 ASP HA 1 29 ASP QB . . 4.600 3.103 2.141 4.289 . 0 0 "[ .]" 1
126 1 27 ALA H 1 28 ILE H . . 2.800 2.464 1.989 2.926 0.126 2 0 "[ .]" 1
127 1 27 ALA H 1 29 ASP H . . 4.800 3.763 2.377 4.408 . 0 0 "[ .]" 1
128 1 27 ALA HA 1 28 ILE H . . 3.600 3.530 3.465 3.577 . 0 0 "[ .]" 1
129 1 27 ALA HA 1 30 LYS QB . . 4.600 3.359 3.225 3.700 . 0 0 "[ .]" 1
130 1 28 ILE H 1 29 ASP H . . 2.800 2.420 2.125 2.623 . 0 0 "[ .]" 1
131 1 28 ILE H 1 30 LYS H . . 4.800 4.055 3.755 4.295 . 0 0 "[ .]" 1
132 1 28 ILE HA 1 29 ASP H . . 3.600 3.572 3.500 3.600 . 0 0 "[ .]" 1
133 1 28 ILE HA 1 31 ALA H . . 3.600 3.877 3.709 3.991 0.391 3 0 "[ .]" 1
134 1 28 ILE HA 1 31 ALA MB . . 3.600 3.359 2.655 4.150 0.550 3 1 "[ + .]" 1
135 1 28 ILE HA 1 32 ARG H . . 3.600 5.351 4.076 5.975 2.375 3 4 "[*-+ *]" 1
136 1 28 ILE HB 1 29 ASP H . . 3.600 2.555 2.281 3.090 . 0 0 "[ .]" 1
137 1 28 ILE MD 1 29 ASP H . . 5.800 4.383 4.167 4.907 . 0 0 "[ .]" 1
138 1 28 ILE MG 1 29 ASP H . . 4.600 3.555 3.375 3.813 . 0 0 "[ .]" 1
139 1 28 ILE MG 1 29 ASP HA . . 5.800 3.490 3.301 3.702 . 0 0 "[ .]" 1
140 1 28 ILE MG 1 32 ARG QD . . 6.800 3.802 2.210 5.089 . 0 0 "[ .]" 1
141 1 29 ASP H 1 29 ASP HB2 . . 2.800 2.925 2.363 3.711 0.911 3 2 "[- + .]" 1
142 1 29 ASP H 1 29 ASP HB3 . . 3.600 3.081 2.728 3.586 . 0 0 "[ .]" 1
143 1 29 ASP H 1 30 LYS H . . 2.800 2.782 2.391 2.966 0.166 4 0 "[ .]" 1
144 1 29 ASP HB3 1 30 LYS H . . 3.600 3.721 2.616 4.461 0.861 3 1 "[ + .]" 1
145 1 30 LYS H 1 31 ALA H . . 2.800 2.678 2.503 2.856 0.056 1 0 "[ .]" 1
146 1 30 LYS HA 1 33 ASN H . . 3.600 7.333 6.268 8.311 4.711 2 5 [*+*-*] 1
147 1 30 LYS HA 1 33 ASN QB . . 4.600 7.795 6.375 8.956 4.356 5 5 [***-+] 1
148 1 31 ALA H 1 33 ASN H . . 4.800 5.893 4.967 7.097 2.297 5 4 "[**- +]" 1
149 1 31 ALA HA 1 34 LEU QB . . 2.800 3.409 2.537 4.183 1.383 2 3 "[ + *-]" 1
150 1 31 ALA MB 1 32 ARG H . . 3.600 3.429 2.735 3.777 0.177 3 0 "[ .]" 1
151 1 32 ARG H 1 33 ASN H . . 2.800 4.109 3.498 4.870 2.070 5 5 [***-+] 1
152 1 32 ARG HA 1 35 LYS H . . 4.800 8.316 7.979 8.759 3.959 1 5 [+-***] 1
153 1 32 ARG HA 1 35 LYS QB . . 4.600 9.568 8.965 10.150 5.550 1 5 [+**-*] 1
154 1 33 ASN H 1 34 LEU H . . 2.800 2.621 2.093 3.742 0.942 5 1 "[ +]" 1
155 1 33 ASN H 1 34 LEU QB . . 4.800 4.561 3.705 5.283 0.483 5 0 "[ .]" 1
156 1 33 ASN H 1 35 LYS H . . 4.800 6.592 6.178 7.225 2.425 2 5 [*+*-*] 1
157 1 33 ASN QB 1 34 LEU H . . 4.600 3.909 3.815 3.971 . 0 0 "[ .]" 1
158 1 34 LEU H 1 35 LYS H . . 2.800 4.543 4.488 4.658 1.858 5 5 [*-**+] 1
159 1 34 LEU HA 1 35 LYS H . . 3.600 2.318 2.258 2.394 . 0 0 "[ .]" 1
160 1 34 LEU HA 1 37 ILE H . . 3.600 8.386 8.040 8.761 5.161 4 5 [*-*+*] 1
161 1 34 LEU QB 1 35 LYS H . . 3.600 2.356 2.257 2.432 . 0 0 "[ .]" 1
162 1 35 LYS H 1 35 LYS HA . . 2.800 2.987 2.983 2.994 0.194 1 0 "[ .]" 1
163 1 35 LYS H 1 36 ILE H . . 2.800 3.910 3.731 4.029 1.229 2 5 [*+**-] 1
164 1 35 LYS H 1 37 ILE H . . 4.800 6.572 5.979 6.880 2.080 1 5 [+-***] 1
165 1 35 LYS HA 1 38 SER H . . 3.600 8.422 7.964 8.847 5.247 4 5 [*-*+*] 1
166 1 35 LYS HA 1 38 SER QB . . 4.800 8.613 8.100 9.492 4.692 1 5 [+**-*] 1
167 1 36 ILE H 1 37 ILE H . . 2.800 4.616 4.368 4.722 1.922 3 5 [*-+**] 1
168 1 36 ILE HA 1 37 ILE H . . 3.600 2.285 2.139 2.368 . 0 0 "[ .]" 1
169 1 37 ILE H 1 38 SER H . . 2.800 4.477 4.345 4.558 1.758 2 5 [-+***] 1
170 1 37 ILE HA 1 38 SER H . . 3.600 2.309 2.201 2.375 . 0 0 "[ .]" 1
171 1 38 SER H 1 38 SER QB . . 3.600 2.731 2.663 2.889 . 0 0 "[ .]" 1
172 1 38 SER HA 1 38 SER QB . . 2.800 2.501 2.279 2.630 . 0 0 "[ .]" 1
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