NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612136 |
5miz   |
26889 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5miz
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 263
_Distance_constraint_stats_list.Viol_count 947
_Distance_constraint_stats_list.Viol_total 16114.238
_Distance_constraint_stats_list.Viol_max 23.106
_Distance_constraint_stats_list.Viol_rms 2.1225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6127
_Distance_constraint_stats_list.Viol_average_violations_only 1.7016
_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 GLY 0.869 0.255 3 0 "[ . 1]"
1 2 ILE 16.031 1.442 1 10 [+********-]
1 3 VAL 262.638 15.466 1 10 [+*******-*]
1 4 GLU 0.457 0.245 3 0 "[ . 1]"
1 5 GLN 24.934 2.673 2 10 [-+********]
1 6 CYS 0.616 0.075 9 0 "[ . 1]"
1 7 CYS 1.330 0.133 10 0 "[ . 1]"
1 8 ALA 27.078 2.673 2 10 [-+********]
1 9 SER 1.391 0.257 6 0 "[ . 1]"
1 10 VAL 29.037 7.479 4 5 "[* *+. -*1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 SER 237.615 23.106 9 10 [*-******+*]
1 13 LEU 13.201 2.540 7 5 "[ **.*+* 1]"
1 14 TYR 11.202 2.540 7 5 "[ -*.*+* 1]"
1 15 GLN 87.488 12.284 10 8 "[ ****** -+]"
1 16 LEU 11.974 2.245 8 4 "[ -* + *]"
1 17 GLU 12.175 2.685 8 2 "[ . + -]"
1 18 ASN 12.358 2.685 8 4 "[ -* + *]"
1 19 TYR 114.415 8.154 6 10 [**-**+****]
1 20 CYS 23.481 2.850 6 7 "[ ** *+* -*]"
1 21 ASN 1.243 0.264 8 0 "[ . 1]"
2 1 PHE 297.709 23.106 9 10 [******-*+*]
2 2 VAL 136.239 15.466 1 10 [+***-*****]
2 3 ASN 2.437 0.682 5 1 "[ + 1]"
2 4 GLN 168.897 11.346 5 10 [****+***-*]
2 5 HIS 120.141 9.585 10 10 [****-****+]
2 6 LEU 24.267 4.415 10 6 "[ - *** *+]"
2 7 CYS 2.423 0.436 7 0 "[ . 1]"
2 8 GLY 0.974 0.436 7 0 "[ . 1]"
2 9 SER 3.894 1.270 5 1 "[ + 1]"
2 10 HIS 21.812 4.415 10 5 "[ *** -+]"
2 11 LEU 2.656 1.184 1 1 "[+ . 1]"
2 12 VAL 9.525 0.727 9 2 "[ . - +1]"
2 13 GLU 358.979 12.284 10 10 [****-****+]
2 14 ALA 0.000 0.000 . 0 "[ . 1]"
2 15 LEU 0.000 0.000 . 0 "[ . 1]"
2 16 TYR 11.136 2.406 8 3 "[ * .- + 1]"
2 17 LEU 59.603 8.152 10 10 [**-******+]
2 18 VAL 27.812 2.557 2 10 [*+******-*]
2 19 CYS 111.372 12.047 2 10 [*+******-*]
2 20 GLY 48.478 8.154 6 10 [-****+****]
2 21 GLU 2.863 0.229 8 0 "[ . 1]"
2 22 ARG 218.301 11.163 5 10 [****+**-**]
2 23 GLY 6.238 0.399 3 0 "[ . 1]"
2 24 PHE 238.011 11.163 5 10 [***-+*****]
2 25 PHE 24.585 3.438 5 10 [****+*-***]
2 26 TYR 96.140 5.176 8 10 [******-+**]
2 27 THR 2.956 2.956 2 1 "[ + . 1]"
2 28 PRO 105.550 8.635 10 10 [*-*******+]
2 29 LYS 95.088 12.047 2 10 [*+*-******]
2 30 ALA 5.383 0.475 1 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 1 GLY QA 1 2 ILE H 3.000 2.500 3.500 2.452 2.245 2.633 0.255 3 0 "[ . 1]" 1
2 1 2 ILE H 1 2 ILE HA 3.000 2.500 3.500 2.968 2.961 2.973 . 0 0 "[ . 1]" 1
3 1 2 ILE H 1 2 ILE HB 3.000 2.500 3.500 2.702 2.549 3.720 0.220 1 0 "[ . 1]" 1
4 1 2 ILE H 1 2 ILE MD 4.000 3.500 5.500 4.178 3.817 4.465 . 0 0 "[ . 1]" 1
5 1 2 ILE H 1 2 ILE QG 4.000 3.500 4.500 2.414 2.058 2.507 1.442 1 10 [+********-] 1
6 1 2 ILE H 1 3 VAL H 3.000 2.500 3.500 2.100 2.036 2.157 0.464 1 0 "[ . 1]" 1
7 1 2 ILE HA 1 3 VAL H 3.000 2.500 3.500 3.505 3.488 3.529 0.029 5 0 "[ . 1]" 1
8 1 2 ILE QG 1 3 VAL H 2.000 . 2.500 2.053 1.981 2.112 . 0 0 "[ . 1]" 1
9 1 3 VAL H 1 3 VAL HA 2.000 . 2.500 2.773 2.758 2.787 0.287 5 0 "[ . 1]" 1
10 1 3 VAL H 1 3 VAL QG 3.000 2.500 3.500 1.911 1.783 2.214 0.717 6 7 "[* **+* -*]" 1
11 1 3 VAL QG 1 4 GLU H 2.000 . 5.000 2.252 1.904 3.391 . 0 0 "[ . 1]" 1
12 1 3 VAL QG 1 5 GLN H 3.000 2.500 5.500 3.964 3.785 4.212 . 0 0 "[ . 1]" 1
13 1 3 VAL QG 2 1 PHE QE 2.000 . 4.500 16.952 13.319 18.964 14.464 9 10 [******-*+*] 1
14 1 3 VAL QG 2 2 VAL H 4.000 3.500 4.500 17.042 13.693 19.966 15.466 1 10 [+****-****] 1
15 1 4 GLU H 1 4 GLU HA 3.000 2.500 3.500 2.847 2.797 2.897 . 0 0 "[ . 1]" 1
16 1 4 GLU H 1 6 CYS H 3.000 2.500 5.500 4.611 4.313 5.352 . 0 0 "[ . 1]" 1
17 1 4 GLU HA 1 5 GLN H 3.000 2.500 3.500 3.454 3.339 3.510 0.010 4 0 "[ . 1]" 1
18 1 4 GLU HA 1 6 CYS H 5.000 3.500 5.500 4.389 3.692 4.531 . 0 0 "[ . 1]" 1
19 1 4 GLU HA 1 8 ALA H 3.000 2.500 5.000 4.939 4.194 5.245 0.245 3 0 "[ . 1]" 1
20 1 5 GLN H 1 5 GLN HA 2.000 . 2.500 2.780 2.675 2.851 0.351 8 0 "[ . 1]" 1
21 1 5 GLN H 1 5 GLN HB2 2.000 . 2.500 2.426 2.274 2.531 0.031 6 0 "[ . 1]" 1
22 1 5 GLN H 1 5 GLN HB3 2.000 . 4.000 2.816 2.510 3.583 . 0 0 "[ . 1]" 1
23 1 5 GLN H 1 5 GLN HG2 3.000 2.500 4.500 4.117 2.422 4.513 0.078 7 0 "[ . 1]" 1
24 1 5 GLN H 1 5 GLN HG3 3.000 2.500 5.500 4.161 2.369 4.579 0.131 9 0 "[ . 1]" 1
25 1 5 GLN HA 1 6 CYS H 2.000 . 4.000 3.568 3.551 3.598 . 0 0 "[ . 1]" 1
26 1 5 GLN HA 1 7 CYS H 2.000 . 5.500 5.100 4.841 5.439 . 0 0 "[ . 1]" 1
27 1 5 GLN HA 1 8 ALA H 3.000 2.500 5.500 7.683 7.297 8.173 2.673 2 10 [-+********] 1
28 1 6 CYS H 1 6 CYS HA 3.000 2.500 3.500 2.883 2.841 2.940 . 0 0 "[ . 1]" 1
29 1 6 CYS HA 1 7 CYS H 3.000 2.500 3.500 3.562 3.547 3.575 0.075 9 0 "[ . 1]" 1
30 1 6 CYS HB3 1 7 CYS H 3.000 2.500 4.500 3.348 2.557 3.922 . 0 0 "[ . 1]" 1
31 1 7 CYS H 1 7 CYS HA 3.000 2.500 3.500 2.931 2.907 2.942 . 0 0 "[ . 1]" 1
32 1 7 CYS H 1 7 CYS HB2 3.000 2.500 4.500 2.847 2.685 3.183 . 0 0 "[ . 1]" 1
33 1 7 CYS H 1 7 CYS HB3 3.000 2.500 4.500 3.530 2.958 3.953 . 0 0 "[ . 1]" 1
34 1 7 CYS H 1 8 ALA MB 2.000 . 5.500 5.507 5.414 5.571 0.071 5 0 "[ . 1]" 1
35 1 7 CYS HA 1 8 ALA H 3.000 2.500 3.500 2.539 2.459 2.744 0.041 10 0 "[ . 1]" 1
36 1 7 CYS HB3 1 8 ALA H 3.000 2.500 5.500 2.596 2.367 2.983 0.133 10 0 "[ . 1]" 1
37 1 8 ALA H 1 8 ALA HA 2.000 . 2.500 2.786 2.729 2.872 0.372 7 0 "[ . 1]" 1
38 1 8 ALA H 1 9 SER H 3.000 2.500 3.500 2.696 2.395 2.934 0.105 1 0 "[ . 1]" 1
39 1 8 ALA MB 1 9 SER H 3.000 2.500 5.000 2.454 2.243 2.997 0.257 6 0 "[ . 1]" 1
40 1 9 SER H 1 9 SER HA 3.000 2.500 5.000 2.878 2.789 2.947 . 0 0 "[ . 1]" 1
41 1 9 SER H 1 9 SER HB2 3.000 2.500 4.500 3.538 3.327 4.017 . 0 0 "[ . 1]" 1
42 1 9 SER H 1 9 SER HB3 3.000 2.500 4.500 3.093 2.673 3.687 . 0 0 "[ . 1]" 1
43 1 9 SER HA 1 10 VAL H 2.000 . 4.000 2.607 2.526 2.712 . 0 0 "[ . 1]" 1
44 1 9 SER HB2 1 10 VAL H 2.000 . 4.500 3.336 2.104 3.697 . 0 0 "[ . 1]" 1
45 1 9 SER HB3 1 10 VAL H 3.000 2.500 3.500 3.310 2.888 3.639 0.139 10 0 "[ . 1]" 1
46 1 10 VAL H 1 10 VAL HA 3.000 2.500 3.500 2.306 2.285 2.319 0.215 2 0 "[ . 1]" 1
47 1 10 VAL H 1 10 VAL HB 2.000 . 3.500 3.764 3.692 3.937 0.437 1 0 "[ . 1]" 1
48 1 10 VAL H 1 10 VAL QG 3.000 2.500 3.500 2.474 2.270 2.603 0.230 7 0 "[ . 1]" 1
49 1 10 VAL QG 2 5 HIS H 3.000 2.500 5.500 6.561 2.185 12.979 7.479 4 5 "[* *+. -*1]" 1
50 1 11 CYS H 1 11 CYS HA 3.000 2.500 3.500 2.935 2.892 2.974 . 0 0 "[ . 1]" 1
51 1 11 CYS HA 1 12 SER H 2.000 . 2.500 2.140 2.112 2.174 . 0 0 "[ . 1]" 1
52 1 12 SER H 1 12 SER HA 3.000 2.500 3.500 2.970 2.965 2.973 . 0 0 "[ . 1]" 1
53 1 12 SER H 2 13 GLU QG 3.000 2.500 4.500 10.903 4.104 16.236 11.736 10 9 "[*-***** *+]" 1
54 1 12 SER HA 1 13 LEU H 2.000 . 2.500 2.240 2.058 2.370 . 0 0 "[ . 1]" 1
55 1 12 SER HA 1 14 TYR H 2.000 . 5.500 4.045 3.760 4.441 . 0 0 "[ . 1]" 1
56 1 12 SER HA 2 1 PHE QE 3.000 2.500 6.000 23.319 16.406 29.106 23.106 9 10 [******-*+*] 1
57 1 13 LEU H 1 13 LEU HA 3.000 2.500 3.500 2.847 2.817 2.876 . 0 0 "[ . 1]" 1
58 1 13 LEU H 1 13 LEU QB 3.000 2.500 3.500 2.547 2.211 2.851 0.289 8 0 "[ . 1]" 1
59 1 13 LEU H 1 13 LEU QD 2.000 . 4.500 2.415 1.686 3.462 . 0 0 "[ . 1]" 1
60 1 13 LEU H 1 13 LEU HG 2.000 . 2.500 2.423 1.836 4.656 2.156 8 2 "[ . -+ 1]" 1
61 1 13 LEU H 1 14 TYR H 3.000 2.500 3.500 2.541 2.397 2.668 0.103 6 0 "[ . 1]" 1
62 1 13 LEU HG 1 14 TYR H 2.000 . 2.500 3.196 1.826 5.040 2.540 7 5 "[ -*.*+* 1]" 1
63 1 13 LEU HG 1 14 TYR QD 2.000 . 5.500 4.122 3.089 5.012 . 0 0 "[ . 1]" 1
64 1 14 TYR H 1 14 TYR HA 3.000 2.500 3.500 2.799 2.777 2.863 . 0 0 "[ . 1]" 1
65 1 14 TYR H 1 17 GLU HG2 3.000 2.500 5.500 4.725 4.453 5.572 0.072 7 0 "[ . 1]" 1
66 1 14 TYR H 1 17 GLU HG3 3.000 2.500 5.700 5.755 4.477 6.037 0.337 1 0 "[ . 1]" 1
67 1 14 TYR HA 1 14 TYR QD 2.000 . 2.500 2.334 2.279 2.392 . 0 0 "[ . 1]" 1
68 1 14 TYR HA 1 14 TYR QE 3.000 2.500 5.500 4.353 4.215 4.611 . 0 0 "[ . 1]" 1
69 1 15 GLN H 1 15 GLN HA 2.000 . 2.500 2.863 2.786 2.890 0.390 6 0 "[ . 1]" 1
70 1 15 GLN H 1 15 GLN QB 2.000 . 4.000 2.313 2.188 2.491 . 0 0 "[ . 1]" 1
71 1 15 GLN H 1 15 GLN QG 3.000 2.500 5.000 3.241 2.234 4.067 0.266 7 0 "[ . 1]" 1
72 1 15 GLN H 1 17 GLU H 2.000 . 5.000 4.173 4.053 4.275 . 0 0 "[ . 1]" 1
73 1 15 GLN HA 1 16 LEU H 3.000 2.500 3.500 3.463 3.428 3.507 0.007 8 0 "[ . 1]" 1
74 1 15 GLN HA 1 17 GLU H 3.000 2.500 5.500 4.173 3.866 4.424 . 0 0 "[ . 1]" 1
75 1 15 GLN HA 1 18 ASN QD 2.000 . 5.500 3.243 1.979 4.844 . 0 0 "[ . 1]" 1
76 1 15 GLN QE 1 17 GLU HG2 2.000 . 5.500 5.049 4.936 5.162 . 0 0 "[ . 1]" 1
77 1 15 GLN QE 1 17 GLU QG 4.000 3.500 5.500 4.353 4.133 4.508 . 0 0 "[ . 1]" 1
78 1 15 GLN QE 1 17 GLU HG3 3.000 2.500 5.500 4.769 4.372 4.990 . 0 0 "[ . 1]" 1
79 1 15 GLN QE 1 19 TYR QE 3.000 2.500 3.500 5.189 2.129 9.939 6.439 4 4 "[ *+* -]" 1
80 1 15 GLN QE 2 13 GLU HA . 3.500 5.500 11.535 4.920 17.784 12.284 10 8 "[ ****** -+]" 1
81 1 16 LEU H 1 16 LEU HA . 2.500 2.500 2.817 2.782 2.861 0.361 7 0 "[ . 1]" 1
82 1 16 LEU HA 1 18 ASN QD 4.000 3.500 4.500 4.134 2.707 6.447 1.947 8 4 "[ -* + *]" 1
83 1 16 LEU HA 1 19 TYR QD 2.000 . 4.500 3.807 2.832 5.713 1.213 8 1 "[ . + 1]" 1
84 1 16 LEU HA 1 19 TYR QE 2.000 . 5.500 4.522 2.318 7.745 2.245 8 1 "[ . + 1]" 1
85 1 17 GLU H 1 17 GLU HA 2.000 . 2.500 2.823 2.788 2.931 0.431 7 0 "[ . 1]" 1
86 1 17 GLU H 1 17 GLU QB 3.000 2.500 3.500 2.702 2.598 2.991 . 0 0 "[ . 1]" 1
87 1 17 GLU H 1 17 GLU HG2 2.000 . 2.500 1.821 1.675 2.437 . 0 0 "[ . 1]" 1
88 1 17 GLU H 1 17 GLU HG3 2.000 . 2.500 2.509 1.787 2.810 0.310 8 0 "[ . 1]" 1
89 1 17 GLU H 1 19 TYR H 3.000 2.500 4.500 4.503 3.985 4.782 0.282 1 0 "[ . 1]" 1
90 1 17 GLU HA 1 18 ASN QD 3.000 2.500 4.500 4.642 3.824 7.185 2.685 8 2 "[ . + -]" 1
91 1 17 GLU QG 1 19 TYR H 4.000 3.500 5.500 4.749 4.475 4.981 . 0 0 "[ . 1]" 1
92 1 18 ASN H 1 18 ASN HA 3.000 2.500 3.500 2.788 2.734 2.836 . 0 0 "[ . 1]" 1
93 1 18 ASN HA 1 19 TYR H 3.000 2.500 3.500 3.509 3.453 3.591 0.091 1 0 "[ . 1]" 1
94 1 18 ASN QD 1 19 TYR H 3.000 2.500 4.500 3.134 2.053 4.031 0.447 6 0 "[ . 1]" 1
95 1 19 TYR H 1 19 TYR HA 3.000 2.500 3.500 2.965 2.932 2.976 . 0 0 "[ . 1]" 1
96 1 19 TYR H 1 19 TYR QB 3.000 2.500 3.500 2.562 2.243 2.806 0.257 8 0 "[ . 1]" 1
97 1 19 TYR H 1 19 TYR QD 3.000 2.500 3.500 2.680 2.238 3.190 0.262 3 0 "[ . 1]" 1
98 1 19 TYR HA 1 19 TYR QD 2.000 . 4.000 3.069 2.365 3.645 . 0 0 "[ . 1]" 1
99 1 19 TYR HA 1 19 TYR QE 3.000 2.500 5.500 4.889 4.311 5.537 0.037 7 0 "[ . 1]" 1
100 1 19 TYR QB 1 19 TYR QD 2.000 . 2.500 2.129 2.119 2.143 . 0 0 "[ . 1]" 1
101 1 19 TYR QE 2 17 LEU HA 3.000 2.500 6.000 8.370 4.188 14.152 8.152 10 6 "[- *** *+]" 1
102 1 19 TYR QE 2 17 LEU QD 2.000 . 5.500 7.468 2.966 11.028 5.528 10 8 "[* -**** *+]" 1
103 1 19 TYR QE 2 19 CYS QB 3.000 2.500 5.600 5.629 2.229 9.748 4.148 6 4 "[ * .+ -*]" 1
104 1 19 TYR QE 2 20 GLY H 3.000 2.500 5.700 7.656 4.027 13.854 8.154 6 6 "[-* .+* **]" 1
105 1 20 CYS H 1 20 CYS HA 2.000 . 2.500 2.908 2.861 2.937 0.437 5 0 "[ . 1]" 1
106 1 20 CYS H 2 19 CYS HA 3.000 2.500 5.500 7.333 5.688 8.350 2.850 6 7 "[ ** *+* -*]" 1
107 1 20 CYS HA 1 21 ASN H 3.000 2.500 3.500 2.394 2.236 2.509 0.264 8 0 "[ . 1]" 1
108 1 21 ASN H 1 21 ASN HA 3.000 2.500 3.500 2.817 2.326 2.933 0.174 2 0 "[ . 1]" 1
109 2 1 PHE HA 2 1 PHE QD 2.000 . 2.500 2.323 2.311 2.369 . 0 0 "[ . 1]" 1
110 2 1 PHE HA 2 1 PHE QE 3.000 2.500 5.000 4.358 4.210 4.418 . 0 0 "[ . 1]" 1
111 2 1 PHE HA 2 2 VAL H 2.000 . 3.500 2.636 2.144 3.402 . 0 0 "[ . 1]" 1
112 2 1 PHE QB 2 1 PHE QD 2.000 . 2.500 2.162 2.154 2.206 . 0 0 "[ . 1]" 1
113 2 1 PHE QB 2 2 VAL H 3.000 2.500 5.500 3.452 2.599 4.046 . 0 0 "[ . 1]" 1
114 2 2 VAL H 2 2 VAL HA 4.000 2.500 4.500 2.912 2.861 2.951 . 0 0 "[ . 1]" 1
115 2 2 VAL H 2 2 VAL HB 3.000 2.500 3.500 2.416 2.364 2.461 0.136 3 0 "[ . 1]" 1
116 2 2 VAL H 2 2 VAL QG 4.000 3.500 4.500 2.502 2.397 2.587 1.103 10 10 [****-****+] 1
117 2 2 VAL H 2 3 ASN H 3.000 2.500 5.500 4.529 4.463 4.598 . 0 0 "[ . 1]" 1
118 2 2 VAL HA 2 3 ASN H 2.000 . 4.000 2.163 2.138 2.198 . 0 0 "[ . 1]" 1
119 2 2 VAL HB 2 3 ASN H 3.000 . 5.500 4.283 4.211 4.384 . 0 0 "[ . 1]" 1
120 2 3 ASN H 2 3 ASN HA 3.000 2.500 3.500 2.914 2.898 2.937 . 0 0 "[ . 1]" 1
121 2 3 ASN H 2 3 ASN QB 2.000 . 3.500 2.345 2.297 2.434 . 0 0 "[ . 1]" 1
122 2 3 ASN HA 2 3 ASN QD 3.000 2.500 4.500 3.444 2.207 4.008 0.293 8 0 "[ . 1]" 1
123 2 3 ASN HA 2 4 GLN H 2.000 . 3.500 2.150 2.102 2.172 . 0 0 "[ . 1]" 1
124 2 3 ASN HA 2 5 HIS H 3.000 2.500 5.500 5.675 5.517 6.182 0.682 5 1 "[ + 1]" 1
125 2 3 ASN QB 2 3 ASN HD21 2.000 . 4.000 2.400 2.221 2.951 . 0 0 "[ . 1]" 1
126 2 3 ASN QB 2 4 GLN H 3.000 2.500 5.000 3.547 3.190 3.949 . 0 0 "[ . 1]" 1
127 2 4 GLN H 2 4 GLN HA 3.000 2.500 3.500 2.845 2.799 2.870 . 0 0 "[ . 1]" 1
128 2 4 GLN H 2 4 GLN QB 3.000 2.500 3.500 2.722 2.222 2.888 0.278 8 0 "[ . 1]" 1
129 2 4 GLN H 2 4 GLN HG2 3.000 2.500 5.000 4.490 3.655 4.697 . 0 0 "[ . 1]" 1
130 2 4 GLN H 2 4 GLN HG3 3.000 2.500 5.000 4.478 2.519 5.167 0.167 10 0 "[ . 1]" 1
131 2 4 GLN H 2 5 HIS H 3.000 . 3.500 3.973 3.793 4.554 1.054 5 2 "[ + - 1]" 1
132 2 4 GLN QB 2 4 GLN QE 3.000 2.500 3.500 2.871 1.798 3.143 0.702 9 1 "[ . +1]" 1
133 2 4 GLN QB 2 5 HIS H . 3.500 3.500 3.529 2.541 3.818 0.959 5 1 "[ + 1]" 1
134 2 4 GLN QB 2 13 GLU QG 3.000 2.500 5.000 13.574 11.110 16.221 11.221 10 10 [*-*******+] 1
135 2 4 GLN QE 2 4 GLN HG2 3.000 2.500 3.500 2.403 2.197 3.214 0.303 8 0 "[ . 1]" 1
136 2 4 GLN QE 2 4 GLN HG3 3.000 2.500 3.500 3.246 3.062 3.379 . 0 0 "[ . 1]" 1
137 2 4 GLN QE 2 5 HIS QB 4.000 3.500 5.500 4.826 3.031 6.806 1.306 6 2 "[ .+ -1]" 1
138 2 4 GLN QE 2 13 GLU QB 2.000 . 4.500 11.295 7.775 15.846 11.346 5 10 [*-**+*****] 1
139 2 4 GLN HG2 2 5 HIS H 3.000 2.500 3.500 3.370 2.580 3.836 0.336 3 0 "[ . 1]" 1
140 2 4 GLN HG3 2 5 HIS H 4.000 2.500 5.500 4.299 3.159 4.971 . 0 0 "[ . 1]" 1
141 2 5 HIS H 2 5 HIS HA 2.000 . 2.500 2.814 2.763 2.931 0.431 6 0 "[ . 1]" 1
142 2 5 HIS H 2 5 HIS QB . 2.500 2.500 2.414 2.211 2.573 0.289 10 0 "[ . 1]" 1
143 2 5 HIS H 2 6 LEU H 4.000 3.500 4.500 4.548 4.430 4.608 0.108 8 0 "[ . 1]" 1
144 2 5 HIS HA 2 5 HIS HD1 3.000 2.500 3.500 2.969 2.442 3.454 0.058 1 0 "[ . 1]" 1
145 2 5 HIS HA 2 6 LEU H 2.000 . 4.000 2.333 2.131 2.575 . 0 0 "[ . 1]" 1
146 2 5 HIS QB 2 5 HIS HD1 3.000 2.500 3.500 2.393 2.333 2.585 0.167 8 0 "[ . 1]" 1
147 2 5 HIS QB 2 6 LEU H 3.000 2.500 3.500 2.821 2.101 3.715 0.399 2 0 "[ . 1]" 1
148 2 5 HIS QB 2 13 GLU H 3.000 2.500 4.500 12.081 10.952 14.085 9.585 10 10 [*******-*+] 1
149 2 6 LEU H 2 6 LEU HA 2.000 . 2.500 2.851 2.811 2.924 0.424 1 0 "[ . 1]" 1
150 2 6 LEU H 2 6 LEU QD 4.000 3.500 5.500 3.804 2.574 4.052 0.926 2 1 "[ + . 1]" 1
151 2 6 LEU H 2 6 LEU HG 4.000 3.500 5.500 4.104 3.172 4.621 0.328 2 0 "[ . 1]" 1
152 2 6 LEU HA 2 7 CYS H 2.000 . 4.000 2.197 2.098 2.419 . 0 0 "[ . 1]" 1
153 2 6 LEU HA 2 10 HIS HD1 3.000 2.500 3.500 5.085 2.944 7.915 4.415 10 5 "[ *** -+]" 1
154 2 6 LEU QD 2 7 CYS H 2.000 . 4.000 2.485 1.833 3.156 . 0 0 "[ . 1]" 1
155 2 7 CYS H 2 7 CYS HA 3.000 2.500 3.500 2.940 2.909 2.967 . 0 0 "[ . 1]" 1
156 2 7 CYS H 2 7 CYS HB2 2.000 . 4.000 3.251 2.811 3.555 . 0 0 "[ . 1]" 1
157 2 7 CYS H 2 7 CYS HB3 3.000 2.500 5.000 3.306 2.856 3.919 . 0 0 "[ . 1]" 1
158 2 7 CYS HA 2 8 GLY H 2.000 . 3.500 2.389 2.144 2.646 . 0 0 "[ . 1]" 1
159 2 7 CYS HA 2 9 SER H 5.000 4.500 5.500 4.359 4.185 4.525 0.315 3 0 "[ . 1]" 1
160 2 7 CYS HB3 2 8 GLY H 3.000 2.500 3.500 3.434 2.955 3.936 0.436 7 0 "[ . 1]" 1
161 2 8 GLY H 2 8 GLY QA 2.000 . 2.500 2.218 2.199 2.248 . 0 0 "[ . 1]" 1
162 2 8 GLY H 2 9 SER H 4.000 2.500 4.500 2.658 2.572 2.754 . 0 0 "[ . 1]" 1
163 2 8 GLY QA 2 9 SER H 2.000 . 3.500 2.716 2.594 2.896 . 0 0 "[ . 1]" 1
164 2 8 GLY QA 2 10 HIS H 3.000 2.500 5.000 3.591 3.240 3.957 . 0 0 "[ . 1]" 1
165 2 9 SER H 2 9 SER QB 3.000 2.500 3.500 2.401 2.248 2.658 0.252 3 0 "[ . 1]" 1
166 2 9 SER H 2 10 HIS H 3.000 2.500 3.500 2.723 2.569 2.859 . 0 0 "[ . 1]" 1
167 2 9 SER QB 2 13 GLU H 3.000 2.500 5.000 4.860 4.557 6.270 1.270 5 1 "[ + 1]" 1
168 2 10 HIS H 2 10 HIS HA 3.000 2.500 3.500 2.878 2.837 2.947 . 0 0 "[ . 1]" 1
169 2 10 HIS H 2 10 HIS HB2 2.000 . 2.500 2.427 2.289 2.585 0.085 4 0 "[ . 1]" 1
170 2 10 HIS H 2 10 HIS HB3 2.000 . 4.000 3.201 2.550 3.646 . 0 0 "[ . 1]" 1
171 2 10 HIS H 2 10 HIS HD1 3.000 2.500 5.000 3.260 2.201 4.437 0.299 1 0 "[ . 1]" 1
172 2 10 HIS H 2 11 LEU QB 3.000 2.500 4.500 4.155 3.786 4.365 . 0 0 "[ . 1]" 1
173 2 10 HIS H 2 12 VAL H 3.000 2.500 3.500 3.764 3.512 3.919 0.419 9 0 "[ . 1]" 1
174 2 10 HIS HA 2 10 HIS HD1 3.000 2.500 3.500 2.960 2.434 3.191 0.066 4 0 "[ . 1]" 1
175 2 10 HIS HA 2 11 LEU H 2.000 . 4.000 3.523 3.495 3.570 . 0 0 "[ . 1]" 1
176 2 10 HIS HA 2 12 VAL H 3.000 2.500 4.500 4.289 4.131 4.444 . 0 0 "[ . 1]" 1
177 2 10 HIS HA 2 13 GLU H 3.000 2.500 5.000 3.435 3.290 3.890 . 0 0 "[ . 1]" 1
178 2 10 HIS HB2 2 10 HIS HD1 3.000 2.500 3.500 2.795 2.486 2.943 0.014 2 0 "[ . 1]" 1
179 2 10 HIS HB3 2 10 HIS HD1 2.000 . 2.500 2.528 2.413 2.782 0.282 2 0 "[ . 1]" 1
180 2 11 LEU H 2 11 LEU QD 4.000 3.500 4.500 3.242 2.316 3.540 1.184 1 1 "[+ . 1]" 1
181 2 12 VAL H 2 12 VAL HA 2.000 . 2.500 2.794 2.711 2.835 0.335 7 0 "[ . 1]" 1
182 2 12 VAL H 2 12 VAL QG 3.000 2.500 3.500 2.106 1.773 2.284 0.727 9 2 "[ . - +1]" 1
183 2 13 GLU H 2 13 GLU HA 3.000 2.500 3.500 2.815 2.733 2.862 . 0 0 "[ . 1]" 1
184 2 13 GLU H 2 13 GLU QB 2.000 . 2.500 2.372 2.243 2.680 0.180 5 0 "[ . 1]" 1
185 2 13 GLU H 2 13 GLU QG 3.000 2.500 3.500 2.384 2.302 2.501 0.198 2 0 "[ . 1]" 1
186 2 13 GLU HA 2 16 TYR QD 3.000 2.500 5.000 3.496 2.256 4.285 0.244 7 0 "[ . 1]" 1
187 2 13 GLU HA 2 16 TYR QE 3.000 2.500 5.000 3.278 2.307 4.561 0.193 6 0 "[ . 1]" 1
188 2 13 GLU QB 2 13 GLU QG 2.000 . 2.500 2.091 2.033 2.112 . 0 0 "[ . 1]" 1
189 2 13 GLU QB 2 16 TYR QE 3.000 2.500 5.500 3.341 2.326 4.786 0.174 2 0 "[ . 1]" 1
190 2 14 ALA H 2 14 ALA MB 2.000 . 2.500 2.172 2.143 2.225 . 0 0 "[ . 1]" 1
191 2 14 ALA HA 2 16 TYR QD 2.000 . 5.500 4.094 3.284 4.965 . 0 0 "[ . 1]" 1
192 2 14 ALA HA 2 16 TYR QE 3.000 2.500 5.500 4.255 2.740 4.981 . 0 0 "[ . 1]" 1
193 2 15 LEU HA 2 16 TYR H 2.000 . 4.000 3.524 3.366 3.603 . 0 0 "[ . 1]" 1
194 2 16 TYR H 2 16 TYR HA 2.000 . 2.500 2.778 2.726 2.883 0.383 5 0 "[ . 1]" 1
195 2 16 TYR H 2 16 TYR QB 2.000 . 3.500 2.489 2.154 2.837 . 0 0 "[ . 1]" 1
196 2 16 TYR H 2 17 LEU H 4.000 2.500 4.500 2.730 2.437 2.897 0.063 10 0 "[ . 1]" 1
197 2 16 TYR HA 2 17 LEU H 4.000 3.500 4.500 3.458 3.356 3.556 0.144 4 0 "[ . 1]" 1
198 2 16 TYR QE 2 17 LEU HA 3.000 2.500 5.500 4.947 3.539 7.906 2.406 8 3 "[ * .- + 1]" 1
199 2 17 LEU H 2 17 LEU HA 2.000 . 2.500 2.793 2.782 2.802 0.302 10 0 "[ . 1]" 1
200 2 17 LEU QB 2 18 VAL H 3.000 2.500 3.500 2.525 2.381 2.648 0.119 7 0 "[ . 1]" 1
201 2 18 VAL H 2 18 VAL HA 2.000 . 2.500 2.838 2.775 2.901 0.401 1 0 "[ . 1]" 1
202 2 18 VAL H 2 18 VAL QG 2.000 . 4.000 2.209 2.023 2.436 . 0 0 "[ . 1]" 1
203 2 18 VAL H 2 20 GLY H 4.000 3.500 4.500 6.836 6.607 7.057 2.557 2 10 [*+******-*] 1
204 2 18 VAL HB 2 19 CYS H 3.000 2.500 3.500 2.953 2.364 3.711 0.211 3 0 "[ . 1]" 1
205 2 19 CYS H 2 19 CYS HA 3.000 2.500 3.500 2.942 2.908 2.955 . 0 0 "[ . 1]" 1
206 2 19 CYS H 2 29 LYS QB 2.000 . 5.500 13.351 10.430 17.547 12.047 2 10 [-+********] 1
207 2 19 CYS HA 2 20 GLY H 3.000 2.500 3.500 2.431 2.301 2.490 0.199 4 0 "[ . 1]" 1
208 2 20 GLY H 2 20 GLY QA 2.000 . 2.500 2.232 2.206 2.253 . 0 0 "[ . 1]" 1
209 2 20 GLY H 2 21 GLU HA 3.000 2.500 5.000 5.049 4.897 5.169 0.169 8 0 "[ . 1]" 1
210 2 20 GLY QA 2 21 GLU H 3.000 2.500 3.500 2.874 2.842 2.894 . 0 0 "[ . 1]" 1
211 2 20 GLY QA 2 22 ARG H 3.000 2.500 5.000 3.684 3.435 3.938 . 0 0 "[ . 1]" 1
212 2 21 GLU H 2 21 GLU HA 3.000 2.500 3.500 2.819 2.776 2.849 . 0 0 "[ . 1]" 1
213 2 21 GLU H 2 21 GLU HB2 3.000 2.500 3.500 2.539 2.391 3.568 0.109 3 0 "[ . 1]" 1
214 2 21 GLU H 2 21 GLU HB3 3.000 2.500 3.500 3.496 2.773 3.583 0.083 10 0 "[ . 1]" 1
215 2 21 GLU H 2 21 GLU HG2 3.000 2.500 3.500 3.129 2.271 3.514 0.229 8 0 "[ . 1]" 1
216 2 21 GLU H 2 21 GLU HG3 3.000 . 3.500 2.483 2.137 3.620 0.120 1 0 "[ . 1]" 1
217 2 21 GLU H 2 22 ARG H 3.000 2.500 3.500 2.690 2.599 2.871 . 0 0 "[ . 1]" 1
218 2 21 GLU HA 2 23 GLY H 2.000 . 5.500 4.069 3.720 4.392 . 0 0 "[ . 1]" 1
219 2 21 GLU HB2 2 22 ARG H 2.000 . 5.000 2.726 2.466 3.614 . 0 0 "[ . 1]" 1
220 2 22 ARG H 2 22 ARG HA 2.000 . 2.500 2.316 2.302 2.330 . 0 0 "[ . 1]" 1
221 2 22 ARG QB 2 22 ARG HE 2.000 . 2.500 2.751 2.124 4.059 1.559 7 3 "[ * +- 1]" 1
222 2 22 ARG QB 2 24 PHE QD 2.000 . 4.500 6.903 6.391 7.727 3.227 9 10 [-*******+*] 1
223 2 22 ARG QB 2 24 PHE HZ 5.000 4.500 5.500 9.507 8.398 10.947 5.447 9 10 [-*******+*] 1
224 2 22 ARG QD 2 22 ARG HE 4.000 2.500 4.500 2.430 2.263 2.508 0.237 1 0 "[ . 1]" 1
225 2 22 ARG HE 2 22 ARG QG 2.000 . 3.500 2.540 2.237 3.142 . 0 0 "[ . 1]" 1
226 2 22 ARG HE 2 24 PHE HZ 2.000 . 4.000 12.458 10.756 15.163 11.163 5 10 [****+-****] 1
227 2 22 ARG HE 2 28 PRO QB 2.000 . 4.000 10.448 7.883 12.635 8.635 10 10 [-********+] 1
228 2 23 GLY H 2 23 GLY QA . 2.500 2.500 2.214 2.202 2.239 0.298 5 0 "[ . 1]" 1
229 2 23 GLY QA 2 24 PHE H 3.000 2.500 3.500 2.163 2.101 2.294 0.399 3 0 "[ . 1]" 1
230 2 24 PHE H 2 24 PHE HA 3.000 2.500 3.500 2.968 2.945 2.989 . 0 0 "[ . 1]" 1
231 2 24 PHE H 2 24 PHE QB 4.000 3.500 4.500 2.769 2.459 3.080 1.041 3 6 "[ +-** **]" 1
232 2 24 PHE HA 2 24 PHE QD 3.000 2.500 3.500 3.152 2.546 3.692 0.192 4 0 "[ . 1]" 1
233 2 24 PHE HA 2 25 PHE H 3.000 2.500 3.500 3.226 3.072 3.417 . 0 0 "[ . 1]" 1
234 2 24 PHE HA 2 26 TYR H 3.000 2.500 5.500 5.443 5.225 5.537 0.037 2 0 "[ . 1]" 1
235 2 24 PHE QB 2 25 PHE H 3.000 2.500 5.000 3.760 3.511 4.036 . 0 0 "[ . 1]" 1
236 2 24 PHE QB 2 26 TYR H 3.000 2.500 5.500 5.134 5.010 5.303 . 0 0 "[ . 1]" 1
237 2 24 PHE QD 2 25 PHE HA 4.000 3.500 4.500 4.078 3.803 4.204 . 0 0 "[ . 1]" 1
238 2 24 PHE QD 2 26 TYR QB 2.000 . 5.000 4.876 3.468 6.775 1.775 2 4 "[*+ . -* 1]" 1
239 2 24 PHE QE 2 26 TYR QB 3.000 2.500 3.500 5.369 2.978 8.430 4.930 2 5 "[*+ -. ** 1]" 1
240 2 24 PHE HZ 2 25 PHE H 3.000 2.500 4.500 6.778 5.702 7.938 3.438 5 10 [****+*-***] 1
241 2 24 PHE HZ 2 26 TYR H 4.000 2.500 4.500 7.311 4.511 9.676 5.176 8 8 "[** ** *+-*]" 1
242 2 25 PHE H 2 25 PHE HA 3.000 2.500 3.500 2.803 2.747 2.929 . 0 0 "[ . 1]" 1
243 2 25 PHE H 2 25 PHE HB3 3.000 2.500 3.500 3.215 2.686 3.573 0.073 7 0 "[ . 1]" 1
244 2 25 PHE H 2 25 PHE QD 3.000 2.500 5.000 2.990 2.083 4.179 0.417 6 0 "[ . 1]" 1
245 2 25 PHE HA 2 25 PHE QE 3.000 2.500 5.500 4.371 4.263 4.465 . 0 0 "[ . 1]" 1
246 2 25 PHE HA 2 26 TYR H 2.000 . 4.000 2.117 2.073 2.148 . 0 0 "[ . 1]" 1
247 2 25 PHE HB3 2 26 TYR H 3.000 2.500 4.500 3.885 3.548 4.237 . 0 0 "[ . 1]" 1
248 2 26 TYR H 2 26 TYR HA 3.000 2.500 3.500 2.939 2.899 2.972 . 0 0 "[ . 1]" 1
249 2 26 TYR H 2 28 PRO QB 3.000 2.500 5.500 9.255 8.562 9.494 3.994 5 10 [*-**+*****] 1
250 2 26 TYR HA 2 26 TYR QD 3.000 2.500 3.500 2.830 2.692 2.995 . 0 0 "[ . 1]" 1
251 2 26 TYR QE 2 27 THR HA 3.000 2.500 5.000 4.791 4.380 7.956 2.956 2 1 "[ + . 1]" 1
252 2 27 THR H 2 27 THR HA 4.000 2.500 4.500 2.921 2.874 2.957 . 0 0 "[ . 1]" 1
253 2 28 PRO QB 2 29 LYS H 4.000 3.500 4.500 3.148 3.089 3.232 0.411 5 0 "[ . 1]" 1
254 2 28 PRO QB 2 30 ALA H 3.000 2.500 5.000 3.962 3.662 4.196 . 0 0 "[ . 1]" 1
255 2 29 LYS H 2 29 LYS HA 2.000 . 2.500 2.855 2.742 2.929 0.429 4 0 "[ . 1]" 1
256 2 29 LYS H 2 29 LYS QB 2.000 . 4.500 2.560 2.304 3.259 . 0 0 "[ . 1]" 1
257 2 29 LYS H 2 29 LYS HG2 3.000 2.500 3.500 3.333 2.285 4.476 0.976 5 4 "[ *-+ * 1]" 1
258 2 29 LYS H 2 29 LYS HG3 5.000 3.500 5.500 3.990 3.155 4.748 0.345 7 0 "[ . 1]" 1
259 2 29 LYS H 2 30 ALA H 3.000 2.500 3.500 3.695 3.264 3.975 0.475 1 0 "[ . 1]" 1
260 2 29 LYS HA 2 30 ALA H 3.000 2.500 3.500 2.326 2.308 2.338 0.192 5 0 "[ . 1]" 1
261 2 29 LYS QB 2 30 ALA H 3.000 2.500 5.000 3.930 3.821 4.058 . 0 0 "[ . 1]" 1
262 2 29 LYS QE 2 29 LYS QZ 2.000 . 2.500 1.852 1.837 1.872 . 0 0 "[ . 1]" 1
263 2 30 ALA H 2 30 ALA HA 3.000 2.500 3.500 2.436 2.311 2.869 0.189 10 0 "[ . 1]" 1
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