NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619441 |
5xdi   |
36068 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xdi
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 363
_Distance_constraint_stats_list.Viol_count 1176
_Distance_constraint_stats_list.Viol_total 6979.365
_Distance_constraint_stats_list.Viol_max 1.330
_Distance_constraint_stats_list.Viol_rms 0.1743
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0481
_Distance_constraint_stats_list.Viol_average_violations_only 0.2967
_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 PHE 27.956 1.034 16 14 "[* ***** *** .+-***]"
1 2 GLN 15.046 0.848 13 9 "[ * .*- * *+ .* **]"
1 3 CYS 19.983 0.948 3 11 "[* +** * *1* .-** *]"
1 4 GLY 3.945 0.856 12 5 "[ .- * 1 +* . *]"
1 5 ARG 14.810 0.714 20 5 "[ .- * 1 ** . +]"
1 6 GLN 58.885 1.066 6 20 [***-*+**************]
1 7 ALA 16.655 0.739 19 4 "[ . -* 1 .* +2]"
1 8 GLY 1.781 0.103 6 0 "[ . 1 . 2]"
1 9 GLY 5.191 0.856 12 5 "[ .- * 1 +* . *]"
1 10 ALA 16.923 0.948 3 9 "[ + . * *-* .* ***]"
1 11 ARG 9.259 0.867 17 9 "[* *** * 1* .-+* 2]"
1 12 CYS 43.296 1.280 6 20 [*****+******-*******]
1 13 SER 2.733 0.148 16 0 "[ . 1 . 2]"
1 14 ASN 12.244 1.122 14 10 "[ ** .* -** * +. **]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 106.882 1.305 15 20 [*****-********+*****]
1 17 CYS 7.159 0.287 5 0 "[ . 1 . 2]"
1 18 CYS 1.726 0.398 20 0 "[ . 1 . 2]"
1 19 SER 2.277 0.883 6 1 "[ .+ 1 . 2]"
1 20 GLN 15.430 0.614 2 14 "[*+ ***-* * * **** *]"
1 21 PHE 9.790 0.927 10 5 "[ *-. *+ . *]"
1 22 GLY 19.011 1.066 6 17 "[*****+** 1********-2]"
1 23 TYR 0.715 0.541 3 1 "[ + . 1 . 2]"
1 24 CYS 46.905 1.276 14 20 [************-+******]
1 25 GLY 46.970 1.330 20 20 [*****-*************+]
1 26 SER 27.089 1.305 15 20 [***********-**+*****]
1 27 THR 0.451 0.092 11 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PRO 0.238 0.031 15 0 "[ . 1 . 2]"
1 30 TYR 40.137 1.330 20 20 [***************-***+]
1 31 CYS 10.444 0.874 12 13 "[ * * **-* +**.** **]"
1 32 GLY 0.594 0.043 14 0 "[ . 1 . 2]"
1 33 ALA 6.993 0.268 3 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 CYS 18.535 0.874 12 17 "[ *******-* +***** **]"
1 37 GLN 12.779 0.614 2 14 "[*+ ***-* * * **** *]"
1 38 SER 2.451 0.139 4 0 "[ . 1 . 2]"
1 39 GLN 6.554 0.287 5 0 "[ . 1 . 2]"
1 40 CYS 7.417 0.838 4 8 "[ * +.* 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 GLN H 1 23 TYR QD 5.000 . 6.000 4.750 3.558 5.641 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLN H 1 7 ALA MB 5.000 . 6.000 3.760 2.724 4.867 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE QD 1 2 GLN H 3.400 . 4.400 3.807 3.247 4.043 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLN H 1 2 GLN QB 3.400 . 4.000 2.700 2.341 2.754 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE QB 1 2 GLN H 3.400 . 4.400 2.637 2.152 3.481 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLN H 1 23 TYR HA 5.000 . 5.000 3.368 2.907 4.044 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLN H 1 2 GLN QG 3.400 . 4.400 3.288 2.960 3.454 . 0 0 "[ . 1 . 2]" 1
8 1 1 PHE HA 1 2 GLN H 3.400 . 3.400 2.862 2.165 3.527 0.127 15 0 "[ . 1 . 2]" 1
9 1 2 GLN H 1 3 CYS H 5.000 . 5.000 1.771 1.585 2.289 0.015 6 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 4 GLY H 5.000 . 5.000 4.442 4.102 4.593 . 0 0 "[ . 1 . 2]" 1
11 1 1 PHE HA 1 3 CYS H 5.000 . 5.000 4.355 3.599 5.016 0.016 11 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 23 TYR HA 5.000 . 5.000 3.696 3.180 4.984 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLN QB 1 3 CYS H 3.400 . 4.400 3.097 2.543 3.826 . 0 0 "[ . 1 . 2]" 1
14 1 1 PHE QB 1 3 CYS H 5.000 . 6.000 3.720 2.771 5.347 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLN HA 1 3 CYS H 3.400 . 3.400 3.359 2.876 3.515 0.115 3 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 7 ALA MB 5.000 3.200 6.000 3.615 2.784 4.586 0.416 15 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 10 ALA MB 5.000 3.200 6.000 3.910 3.264 4.528 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY H 1 11 ARG HA 5.000 . 5.000 4.679 3.625 5.057 0.057 3 0 "[ . 1 . 2]" 1
19 1 4 GLY H 1 7 ALA MB 5.000 . 6.000 4.690 3.822 4.893 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY H 1 10 ALA MB 5.000 . 6.000 4.244 3.012 4.931 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLY H 1 10 ALA H 5.000 . 5.000 3.262 1.960 4.427 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 4 GLY H 3.400 . 3.400 2.414 2.098 2.584 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS QB 1 4 GLY H 3.400 . 4.400 3.237 3.059 3.594 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY H 1 5 ARG H 5.000 . 5.000 4.221 2.775 4.627 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG H 1 5 ARG QD 5.000 . 6.000 3.671 3.113 4.860 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG H 1 5 ARG QB 3.400 . 4.000 2.636 2.025 2.924 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG H 1 5 ARG QG 3.400 . 4.400 2.344 1.755 4.062 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLY QA 1 5 ARG H 3.400 . 4.400 2.297 2.102 2.931 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG QB 1 6 GLN H 5.000 3.200 6.000 3.502 2.486 3.894 0.714 20 3 "[ .- 1 * . +]" 1
30 1 5 ARG QG 1 6 GLN H 5.000 3.200 6.000 2.913 2.501 3.844 0.699 20 3 "[ . - 1 * . +]" 1
31 1 5 ARG HA 1 6 GLN H 3.400 . 3.400 3.205 2.058 3.535 0.135 6 0 "[ . 1 . 2]" 1
32 1 6 GLN H 1 6 GLN QG 3.400 . 4.400 3.669 3.021 3.898 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLN H 1 6 GLN QB 3.400 . 4.000 2.305 2.062 3.241 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLN H 1 7 ALA H 5.000 . 5.000 2.531 1.585 3.212 0.015 9 0 "[ . 1 . 2]" 1
35 1 7 ALA H 1 22 GLY QA 5.000 . 6.000 3.992 3.670 5.142 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG QG 1 7 ALA H 5.000 . 6.000 4.755 4.622 5.133 . 0 0 "[ . 1 . 2]" 1
37 1 7 ALA H 1 9 GLY H 5.000 . 5.000 4.494 3.847 4.840 . 0 0 "[ . 1 . 2]" 1
38 1 7 ALA H 1 8 GLY H 3.400 . 3.400 1.952 1.772 2.240 . 0 0 "[ . 1 . 2]" 1
39 1 7 ALA H 1 7 ALA MB 3.400 . 4.000 2.382 2.262 2.475 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HA 1 8 GLY H 5.000 . 5.000 2.915 2.700 3.516 . 0 0 "[ . 1 . 2]" 1
41 1 7 ALA MB 1 8 GLY H 3.400 . 4.400 2.622 2.506 2.882 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA HA 1 8 GLY H 3.400 . 3.400 3.489 3.432 3.503 0.103 6 0 "[ . 1 . 2]" 1
43 1 9 GLY H 1 10 ALA MB 5.000 . 6.000 3.471 3.347 3.597 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA MB 1 9 GLY H 5.000 . 6.000 3.067 2.513 3.555 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 9 GLY H 5.000 . 5.000 5.071 5.024 5.138 0.138 12 0 "[ . 1 . 2]" 1
46 1 8 GLY QA 1 9 GLY H 3.400 . 4.400 2.603 2.389 2.898 . 0 0 "[ . 1 . 2]" 1
47 1 8 GLY H 1 9 GLY H 5.000 . 5.000 2.945 2.454 3.194 . 0 0 "[ . 1 . 2]" 1
48 1 9 GLY H 1 10 ALA H 5.000 . 5.000 2.936 1.721 3.364 . 0 0 "[ . 1 . 2]" 1
49 1 3 CYS HA 1 10 ALA H 5.000 . 5.000 3.219 2.197 5.013 0.013 12 0 "[ . 1 . 2]" 1
50 1 10 ALA H 1 11 ARG H 5.000 . 5.000 4.409 4.232 4.577 . 0 0 "[ . 1 . 2]" 1
51 1 9 GLY QA 1 10 ALA H 3.400 . 4.400 2.383 2.217 2.924 . 0 0 "[ . 1 . 2]" 1
52 1 8 GLY QA 1 10 ALA H 5.000 . 6.000 5.044 4.384 5.404 . 0 0 "[ . 1 . 2]" 1
53 1 10 ALA H 1 10 ALA MB 3.400 . 4.000 2.547 2.228 2.686 . 0 0 "[ . 1 . 2]" 1
54 1 11 ARG H 1 12 CYS H 5.000 . 5.000 4.420 4.250 4.457 . 0 0 "[ . 1 . 2]" 1
55 1 11 ARG H 1 11 ARG QB 3.400 . 4.000 2.854 2.606 3.225 . 0 0 "[ . 1 . 2]" 1
56 1 11 ARG H 1 11 ARG QG 3.400 . 4.400 3.008 2.281 3.597 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA HA 1 11 ARG H 3.400 . 3.400 2.689 2.528 2.951 . 0 0 "[ . 1 . 2]" 1
58 1 12 CYS H 1 13 SER H 5.000 . 5.000 4.124 3.042 4.607 . 0 0 "[ . 1 . 2]" 1
59 1 12 CYS H 1 18 CYS QB 5.000 . 6.000 5.160 5.072 5.298 . 0 0 "[ . 1 . 2]" 1
60 1 11 ARG QG 1 12 CYS H 3.400 . 4.400 3.801 3.695 3.950 . 0 0 "[ . 1 . 2]" 1
61 1 12 CYS H 1 12 CYS QB 3.400 . 4.000 2.307 1.993 2.685 . 0 0 "[ . 1 . 2]" 1
62 1 11 ARG QB 1 12 CYS H 3.400 . 4.400 2.639 2.359 3.153 . 0 0 "[ . 1 . 2]" 1
63 1 11 ARG HA 1 12 CYS H 3.400 . 3.400 2.318 2.119 2.426 . 0 0 "[ . 1 . 2]" 1
64 1 13 SER H 1 14 ASN QB 5.000 . 6.000 5.172 4.915 5.436 . 0 0 "[ . 1 . 2]" 1
65 1 13 SER H 1 14 ASN H 5.000 . 5.000 2.866 2.479 3.462 . 0 0 "[ . 1 . 2]" 1
66 1 13 SER H 1 16 LEU QB 5.000 . 6.000 5.182 4.379 5.489 . 0 0 "[ . 1 . 2]" 1
67 1 13 SER H 1 13 SER QB 3.400 . 4.000 2.277 2.227 2.353 . 0 0 "[ . 1 . 2]" 1
68 1 12 CYS QB 1 13 SER H 3.400 . 4.400 1.976 1.750 2.402 . 0 0 "[ . 1 . 2]" 1
69 1 12 CYS HA 1 13 SER H 3.400 . 3.400 2.957 2.489 3.548 0.148 16 0 "[ . 1 . 2]" 1
70 1 14 ASN H 1 14 ASN QB 3.400 . 4.000 2.660 2.271 2.701 . 0 0 "[ . 1 . 2]" 1
71 1 14 ASN H 1 15 GLY H 5.000 . 5.000 4.045 2.223 4.369 . 0 0 "[ . 1 . 2]" 1
72 1 13 SER QB 1 14 ASN H 3.400 . 4.400 2.155 1.765 2.363 . 0 0 "[ . 1 . 2]" 1
73 1 13 SER HA 1 14 ASN H 3.400 . 3.400 3.511 3.449 3.543 0.143 15 0 "[ . 1 . 2]" 1
74 1 14 ASN QB 1 15 GLY H 3.400 . 4.400 2.325 1.723 4.008 . 0 0 "[ . 1 . 2]" 1
75 1 15 GLY H 1 16 LEU H 5.000 . 5.000 3.494 2.385 3.756 . 0 0 "[ . 1 . 2]" 1
76 1 14 ASN HA 1 15 GLY H 3.400 . 3.400 2.750 2.248 2.937 . 0 0 "[ . 1 . 2]" 1
77 1 14 ASN QB 1 16 LEU H 5.000 . 6.000 3.991 3.523 5.260 . 0 0 "[ . 1 . 2]" 1
78 1 12 CYS QB 1 16 LEU H 5.000 . 6.000 4.220 2.877 5.240 . 0 0 "[ . 1 . 2]" 1
79 1 14 ASN HA 1 16 LEU H 5.000 . 5.000 4.587 4.496 5.024 0.024 15 0 "[ . 1 . 2]" 1
80 1 15 GLY QA 1 16 LEU H 3.400 . 4.400 2.482 2.396 2.668 . 0 0 "[ . 1 . 2]" 1
81 1 16 LEU H 1 16 LEU QD 3.400 . 5.100 2.587 2.022 3.443 . 0 0 "[ . 1 . 2]" 1
82 1 16 LEU H 1 16 LEU HG 3.400 . 3.400 1.831 1.645 2.839 . 0 0 "[ . 1 . 2]" 1
83 1 16 LEU H 1 16 LEU QB 3.400 . 4.000 2.982 2.915 3.092 . 0 0 "[ . 1 . 2]" 1
84 1 17 CYS H 1 24 CYS HA 5.000 . 5.000 4.457 4.241 4.787 . 0 0 "[ . 1 . 2]" 1
85 1 16 LEU HG 1 17 CYS H 3.400 . 3.400 3.298 2.812 3.493 0.093 11 0 "[ . 1 . 2]" 1
86 1 16 LEU QB 1 17 CYS H 3.400 . 4.400 1.753 1.598 1.902 0.002 11 0 "[ . 1 . 2]" 1
87 1 17 CYS H 1 26 SER HA 5.000 . 5.000 4.305 3.982 4.660 . 0 0 "[ . 1 . 2]" 1
88 1 17 CYS H 1 17 CYS QB 3.400 . 4.000 3.101 2.996 3.292 . 0 0 "[ . 1 . 2]" 1
89 1 16 LEU QD 1 17 CYS H 3.400 . 5.800 1.684 1.533 1.835 0.067 2 0 "[ . 1 . 2]" 1
90 1 17 CYS H 1 25 GLY H 5.000 . 5.000 3.119 2.883 3.374 . 0 0 "[ . 1 . 2]" 1
91 1 16 LEU HA 1 17 CYS H 3.400 . 3.400 3.381 3.256 3.447 0.047 15 0 "[ . 1 . 2]" 1
92 1 18 CYS H 1 37 GLN H 5.000 . 5.000 4.032 3.814 4.191 . 0 0 "[ . 1 . 2]" 1
93 1 18 CYS H 1 37 GLN QB 5.000 . 6.000 4.242 4.010 4.455 . 0 0 "[ . 1 . 2]" 1
94 1 18 CYS H 1 39 GLN QB 5.000 . 6.000 4.644 4.444 5.283 . 0 0 "[ . 1 . 2]" 1
95 1 18 CYS H 1 38 SER H 5.000 . 5.000 2.819 2.551 2.960 . 0 0 "[ . 1 . 2]" 1
96 1 17 CYS QB 1 18 CYS H 3.400 . 4.400 2.529 2.101 2.816 . 0 0 "[ . 1 . 2]" 1
97 1 18 CYS H 1 18 CYS QB 3.400 . 4.000 2.653 2.583 2.740 . 0 0 "[ . 1 . 2]" 1
98 1 17 CYS HA 1 18 CYS H 3.400 . 3.400 2.444 2.328 2.604 . 0 0 "[ . 1 . 2]" 1
99 1 18 CYS QB 1 19 SER H 3.400 . 4.400 3.756 3.596 3.872 . 0 0 "[ . 1 . 2]" 1
100 1 19 SER H 1 20 GLN H 5.000 . 5.000 4.605 4.569 4.621 . 0 0 "[ . 1 . 2]" 1
101 1 19 SER H 1 30 TYR QB 5.000 . 6.000 3.455 3.210 3.664 . 0 0 "[ . 1 . 2]" 1
102 1 19 SER H 1 25 GLY H 5.000 . 5.000 4.831 4.393 5.019 0.019 6 0 "[ . 1 . 2]" 1
103 1 18 CYS H 1 19 SER H 5.000 . 5.000 4.204 4.078 4.345 . 0 0 "[ . 1 . 2]" 1
104 1 19 SER H 1 22 GLY H 5.000 . 5.000 4.184 3.847 4.732 . 0 0 "[ . 1 . 2]" 1
105 1 19 SER H 1 30 TYR HA 5.000 . 5.000 4.940 4.706 5.047 0.047 19 0 "[ . 1 . 2]" 1
106 1 19 SER H 1 24 CYS HA 5.000 . 5.000 3.400 2.914 3.985 . 0 0 "[ . 1 . 2]" 1
107 1 19 SER H 1 19 SER QB 3.400 . 4.000 2.379 2.250 2.504 . 0 0 "[ . 1 . 2]" 1
108 1 19 SER H 1 23 TYR H 5.000 . 5.000 2.473 2.183 3.196 . 0 0 "[ . 1 . 2]" 1
109 1 19 SER H 1 30 TYR QD 5.000 . 6.000 5.042 4.611 5.393 . 0 0 "[ . 1 . 2]" 1
110 1 18 CYS HA 1 19 SER H 3.400 . 3.400 2.125 2.085 2.203 . 0 0 "[ . 1 . 2]" 1
111 1 20 GLN H 1 37 GLN HA 5.000 . 5.000 4.908 4.629 5.026 0.026 19 0 "[ . 1 . 2]" 1
112 1 20 GLN H 1 37 GLN H 5.000 . 5.000 3.870 3.547 4.069 . 0 0 "[ . 1 . 2]" 1
113 1 20 GLN H 1 21 PHE H 5.000 . 5.000 3.031 2.932 3.132 . 0 0 "[ . 1 . 2]" 1
114 1 20 GLN H 1 20 GLN QG 3.400 . 4.400 2.404 2.157 3.712 . 0 0 "[ . 1 . 2]" 1
115 1 19 SER QB 1 20 GLN H 3.400 . 4.400 2.543 2.419 3.292 . 0 0 "[ . 1 . 2]" 1
116 1 20 GLN H 1 20 GLN QB 3.400 . 4.000 2.370 2.063 2.483 . 0 0 "[ . 1 . 2]" 1
117 1 19 SER HA 1 20 GLN H 3.400 . 3.400 2.275 2.222 2.325 . 0 0 "[ . 1 . 2]" 1
118 1 20 GLN QG 1 21 PHE H 5.000 3.200 6.000 4.278 4.187 4.486 . 0 0 "[ . 1 . 2]" 1
119 1 19 SER HA 1 21 PHE H 5.000 . 5.000 4.421 4.181 4.623 . 0 0 "[ . 1 . 2]" 1
120 1 20 GLN QB 1 21 PHE H 3.400 . 4.400 2.695 2.488 3.234 . 0 0 "[ . 1 . 2]" 1
121 1 20 GLN HA 1 21 PHE H 3.400 . 3.400 3.497 3.435 3.522 0.122 2 0 "[ . 1 . 2]" 1
122 1 19 SER QB 1 21 PHE H 5.000 . 6.000 2.912 2.721 3.340 . 0 0 "[ . 1 . 2]" 1
123 1 21 PHE H 1 21 PHE QB 3.400 . 4.000 2.327 2.182 2.450 . 0 0 "[ . 1 . 2]" 1
124 1 21 PHE H 1 21 PHE QD 3.400 . 4.400 2.608 2.288 3.844 . 0 0 "[ . 1 . 2]" 1
125 1 21 PHE H 1 22 GLY H 5.000 . 5.000 2.343 2.230 2.757 . 0 0 "[ . 1 . 2]" 1
126 1 20 GLN HA 1 22 GLY H 5.000 . 5.000 4.545 4.101 4.791 . 0 0 "[ . 1 . 2]" 1
127 1 22 GLY H 1 23 TYR QD 5.000 . 6.000 5.307 5.177 5.496 . 0 0 "[ . 1 . 2]" 1
128 1 21 PHE QD 1 22 GLY H 5.000 . 6.000 4.266 3.994 4.989 . 0 0 "[ . 1 . 2]" 1
129 1 21 PHE QB 1 22 GLY H 5.000 . 6.000 2.769 2.504 3.864 . 0 0 "[ . 1 . 2]" 1
130 1 21 PHE HA 1 22 GLY H 3.400 . 3.400 3.406 2.815 3.488 0.088 5 0 "[ . 1 . 2]" 1
131 1 22 GLY QA 1 23 TYR H 3.400 . 4.400 2.594 2.503 2.768 . 0 0 "[ . 1 . 2]" 1
132 1 6 GLN QG 1 23 TYR H 5.000 . 6.000 5.281 5.187 5.376 . 0 0 "[ . 1 . 2]" 1
133 1 1 PHE QD 1 23 TYR H 5.000 . 6.000 4.109 3.723 5.789 . 0 0 "[ . 1 . 2]" 1
134 1 23 TYR H 1 23 TYR QD 3.400 . 4.400 4.345 4.112 4.375 . 0 0 "[ . 1 . 2]" 1
135 1 23 TYR H 1 23 TYR QB 3.400 . 4.000 2.507 2.397 2.539 . 0 0 "[ . 1 . 2]" 1
136 1 2 GLN QG 1 24 CYS H 5.000 . 6.000 5.033 4.172 5.433 . 0 0 "[ . 1 . 2]" 1
137 1 24 CYS H 1 25 GLY H 5.000 . 5.000 4.545 4.364 4.612 . 0 0 "[ . 1 . 2]" 1
138 1 2 GLN QB 1 24 CYS H 5.000 . 6.000 3.628 2.618 4.332 . 0 0 "[ . 1 . 2]" 1
139 1 23 TYR QD 1 24 CYS H 3.400 . 4.400 2.507 1.819 3.133 . 0 0 "[ . 1 . 2]" 1
140 1 23 TYR QB 1 24 CYS H 3.400 . 4.400 3.689 2.764 3.861 . 0 0 "[ . 1 . 2]" 1
141 1 23 TYR HA 1 24 CYS H 3.400 . 3.400 2.122 2.072 2.328 . 0 0 "[ . 1 . 2]" 1
142 1 24 CYS H 1 24 CYS QB 3.400 . 4.000 2.538 2.127 2.863 . 0 0 "[ . 1 . 2]" 1
143 1 25 GLY H 1 26 SER HA 5.000 . 5.000 4.854 4.731 4.963 . 0 0 "[ . 1 . 2]" 1
144 1 18 CYS HA 1 25 GLY H 5.000 . 5.000 3.659 3.089 4.092 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU QB 1 25 GLY H 5.000 . 6.000 3.792 3.426 4.122 . 0 0 "[ . 1 . 2]" 1
146 1 25 GLY H 1 30 TYR QB 5.000 . 6.000 3.547 3.310 3.855 . 0 0 "[ . 1 . 2]" 1
147 1 25 GLY H 1 31 CYS QB 5.000 . 6.000 3.755 3.253 4.052 . 0 0 "[ . 1 . 2]" 1
148 1 16 LEU QD 1 25 GLY H 5.000 . 7.400 1.930 1.785 2.306 . 0 0 "[ . 1 . 2]" 1
149 1 24 CYS QB 1 25 GLY H 3.400 . 4.400 2.916 2.563 3.423 . 0 0 "[ . 1 . 2]" 1
150 1 24 CYS HA 1 25 GLY H 3.400 . 3.400 2.186 2.098 2.326 . 0 0 "[ . 1 . 2]" 1
151 1 25 GLY H 1 26 SER H 5.000 . 5.000 4.322 4.226 4.369 . 0 0 "[ . 1 . 2]" 1
152 1 16 LEU QD 1 26 SER H 5.000 . 7.400 3.247 3.015 3.479 . 0 0 "[ . 1 . 2]" 1
153 1 26 SER H 1 26 SER QB 3.400 . 4.000 3.005 2.728 3.312 . 0 0 "[ . 1 . 2]" 1
154 1 26 SER H 1 28 PRO QD 5.000 . 6.000 2.010 1.803 2.133 . 0 0 "[ . 1 . 2]" 1
155 1 25 GLY QA 1 26 SER H 3.400 . 4.400 2.202 2.081 2.267 . 0 0 "[ . 1 . 2]" 1
156 1 26 SER H 1 27 THR H 5.000 . 5.000 1.595 1.551 1.732 0.049 15 0 "[ . 1 . 2]" 1
157 1 26 SER QB 1 27 THR H 3.400 . 4.400 3.662 3.279 3.900 . 0 0 "[ . 1 . 2]" 1
158 1 25 GLY QA 1 27 THR H 5.000 . 6.000 3.185 3.053 3.308 . 0 0 "[ . 1 . 2]" 1
159 1 27 THR H 1 30 TYR QB 5.000 . 6.000 4.648 4.474 4.779 . 0 0 "[ . 1 . 2]" 1
160 1 26 SER HA 1 27 THR H 3.400 . 3.400 3.209 3.111 3.318 . 0 0 "[ . 1 . 2]" 1
161 1 27 THR H 1 27 THR HG1 3.400 . 4.400 2.303 2.172 2.498 . 0 0 "[ . 1 . 2]" 1
162 1 27 THR H 1 30 TYR H 5.000 . 5.000 4.958 4.877 5.041 0.041 15 0 "[ . 1 . 2]" 1
163 1 30 TYR H 1 31 CYS QB 5.000 . 6.000 4.093 3.941 4.240 . 0 0 "[ . 1 . 2]" 1
164 1 28 PRO HA 1 30 TYR H 5.000 . 5.000 4.359 4.276 4.469 . 0 0 "[ . 1 . 2]" 1
165 1 29 PRO HA 1 30 TYR H 3.400 . 3.400 2.710 2.659 2.758 . 0 0 "[ . 1 . 2]" 1
166 1 30 TYR H 1 32 GLY H 5.000 . 5.000 3.806 2.221 4.422 . 0 0 "[ . 1 . 2]" 1
167 1 28 PRO QD 1 30 TYR H 5.000 . 6.000 3.375 3.294 3.473 . 0 0 "[ . 1 . 2]" 1
168 1 30 TYR H 1 30 TYR QB 3.400 . 4.000 2.926 2.901 2.958 . 0 0 "[ . 1 . 2]" 1
169 1 30 TYR H 1 31 CYS H 3.400 . 3.400 1.583 1.519 1.643 0.081 15 0 "[ . 1 . 2]" 1
170 1 31 CYS H 1 32 GLY QA 5.000 . 6.000 4.021 3.711 4.177 . 0 0 "[ . 1 . 2]" 1
171 1 31 CYS H 1 31 CYS QB 3.400 . 4.000 2.751 2.546 2.875 . 0 0 "[ . 1 . 2]" 1
172 1 29 PRO HA 1 31 CYS H 5.000 . 5.000 3.954 3.816 4.045 . 0 0 "[ . 1 . 2]" 1
173 1 30 TYR QB 1 31 CYS H 3.400 . 4.400 2.811 2.697 2.977 . 0 0 "[ . 1 . 2]" 1
174 1 31 CYS H 1 34 GLY QA 5.000 . 6.000 5.094 5.046 5.118 . 0 0 "[ . 1 . 2]" 1
175 1 32 GLY H 1 36 CYS QB 5.000 . 6.000 3.545 2.343 4.783 . 0 0 "[ . 1 . 2]" 1
176 1 31 CYS HA 1 32 GLY H 3.400 . 3.400 2.447 2.103 3.377 . 0 0 "[ . 1 . 2]" 1
177 1 32 GLY H 1 33 ALA H 5.000 . 5.000 2.822 2.199 3.521 . 0 0 "[ . 1 . 2]" 1
178 1 31 CYS QB 1 32 GLY H 3.400 . 4.400 3.773 3.090 3.982 . 0 0 "[ . 1 . 2]" 1
179 1 29 PRO HA 1 32 GLY H 5.000 . 5.000 4.611 3.256 5.031 0.031 15 0 "[ . 1 . 2]" 1
180 1 31 CYS H 1 32 GLY H 3.400 . 3.400 3.010 1.682 3.443 0.043 14 0 "[ . 1 . 2]" 1
181 1 33 ALA H 1 34 GLY H 5.000 . 5.000 3.466 3.248 3.697 . 0 0 "[ . 1 . 2]" 1
182 1 32 GLY QA 1 33 ALA H 3.400 . 4.400 2.460 2.332 2.583 . 0 0 "[ . 1 . 2]" 1
183 1 33 ALA H 1 33 ALA MB 3.400 . 4.000 2.884 2.745 3.012 . 0 0 "[ . 1 . 2]" 1
184 1 34 GLY H 1 36 CYS H 5.000 . 5.000 3.484 3.335 3.774 . 0 0 "[ . 1 . 2]" 1
185 1 33 ALA MB 1 34 GLY H 3.400 . 4.400 3.493 3.371 3.598 . 0 0 "[ . 1 . 2]" 1
186 1 34 GLY H 1 35 GLN H 5.000 . 5.000 3.277 2.996 3.583 . 0 0 "[ . 1 . 2]" 1
187 1 30 TYR H 1 35 GLN H 5.000 . 5.000 4.328 3.670 4.679 . 0 0 "[ . 1 . 2]" 1
188 1 35 GLN H 1 36 CYS QB 5.000 . 6.000 4.311 3.992 4.911 . 0 0 "[ . 1 . 2]" 1
189 1 35 GLN H 1 35 GLN QG 3.400 . 4.400 2.592 2.208 3.046 . 0 0 "[ . 1 . 2]" 1
190 1 35 GLN H 1 35 GLN QB 3.400 . 4.000 3.110 2.739 3.367 . 0 0 "[ . 1 . 2]" 1
191 1 34 GLY QA 1 35 GLN H 3.400 . 4.400 2.213 2.126 2.281 . 0 0 "[ . 1 . 2]" 1
192 1 35 GLN H 1 36 CYS H 5.000 . 5.000 2.905 2.646 3.128 . 0 0 "[ . 1 . 2]" 1
193 1 33 ALA HA 1 36 CYS H 5.000 . 5.000 5.091 5.033 5.129 0.129 8 0 "[ . 1 . 2]" 1
194 1 35 GLN HA 1 36 CYS H 3.400 . 3.400 2.567 2.445 2.805 . 0 0 "[ . 1 . 2]" 1
195 1 35 GLN QB 1 36 CYS H 3.400 . 4.400 3.966 3.894 4.022 . 0 0 "[ . 1 . 2]" 1
196 1 36 CYS H 1 36 CYS QB 3.400 . 4.000 2.582 2.263 2.751 . 0 0 "[ . 1 . 2]" 1
197 1 37 GLN H 1 38 SER QB 5.000 . 6.000 4.307 4.071 4.490 . 0 0 "[ . 1 . 2]" 1
198 1 18 CYS QB 1 37 GLN H 5.000 . 6.000 5.217 4.535 5.299 . 0 0 "[ . 1 . 2]" 1
199 1 20 GLN HA 1 37 GLN H 5.000 . 5.000 5.080 5.043 5.141 0.141 12 0 "[ . 1 . 2]" 1
200 1 36 CYS QB 1 37 GLN H 3.400 . 4.400 3.496 3.246 4.018 . 0 0 "[ . 1 . 2]" 1
201 1 37 GLN H 1 37 GLN QB 3.400 . 4.000 2.355 2.314 2.378 . 0 0 "[ . 1 . 2]" 1
202 1 19 SER HA 1 37 GLN H 5.000 . 5.000 2.660 2.104 2.870 . 0 0 "[ . 1 . 2]" 1
203 1 37 GLN H 1 37 GLN QG 3.400 . 4.400 4.028 4.002 4.036 . 0 0 "[ . 1 . 2]" 1
204 1 37 GLN H 1 38 SER H 5.000 . 5.000 2.287 2.226 2.394 . 0 0 "[ . 1 . 2]" 1
205 1 36 CYS QB 1 38 SER H 5.000 . 6.000 4.424 3.983 5.403 . 0 0 "[ . 1 . 2]" 1
206 1 37 GLN QB 1 38 SER H 3.400 . 4.400 2.398 2.247 2.520 . 0 0 "[ . 1 . 2]" 1
207 1 38 SER H 1 38 SER QB 3.400 . 4.000 2.388 2.261 2.469 . 0 0 "[ . 1 . 2]" 1
208 1 37 GLN QG 1 38 SER H 3.400 . 4.400 3.885 3.857 3.909 . 0 0 "[ . 1 . 2]" 1
209 1 18 CYS QB 1 38 SER H 5.000 . 6.000 4.180 3.482 4.538 . 0 0 "[ . 1 . 2]" 1
210 1 38 SER H 1 39 GLN H 5.000 . 5.000 2.918 2.463 4.506 . 0 0 "[ . 1 . 2]" 1
211 1 39 GLN H 1 39 GLN QB 3.400 . 4.000 2.624 2.211 3.191 . 0 0 "[ . 1 . 2]" 1
212 1 39 GLN H 1 39 GLN QG 3.400 . 4.400 3.410 2.507 4.055 . 0 0 "[ . 1 . 2]" 1
213 1 38 SER QB 1 39 GLN H 3.400 . 4.400 2.298 1.807 3.080 . 0 0 "[ . 1 . 2]" 1
214 1 39 GLN H 1 40 CYS H 5.000 . 5.000 4.350 3.703 4.576 . 0 0 "[ . 1 . 2]" 1
215 1 38 SER HA 1 39 GLN H 3.400 . 3.400 3.389 2.171 3.539 0.139 4 0 "[ . 1 . 2]" 1
216 1 40 CYS H 1 40 CYS QB 3.400 . 4.000 2.570 2.214 2.749 . 0 0 "[ . 1 . 2]" 1
217 1 39 GLN HA 1 40 CYS H 3.400 . 3.400 2.253 2.154 2.409 . 0 0 "[ . 1 . 2]" 1
218 1 39 GLN QB 1 40 CYS H 3.400 . 4.400 2.950 2.565 3.686 . 0 0 "[ . 1 . 2]" 1
219 1 1 PHE QB 1 22 GLY QA 5.000 3.200 8.000 4.381 3.799 5.039 . 0 0 "[ . 1 . 2]" 1
220 1 1 PHE QB 1 6 GLN QB 5.000 3.200 8.000 3.173 2.166 4.277 1.034 16 8 "[* *. * 1 - .+***2]" 1
221 1 1 PHE QD 1 6 GLN QB 5.000 3.200 8.000 2.815 2.475 4.203 0.725 1 10 "[+ **- * * * . ***2]" 1
222 1 1 PHE QD 1 6 GLN QG 5.000 3.200 8.000 2.923 2.396 3.982 0.804 6 7 "[ *+* 1* .*- *]" 1
223 1 1 PHE QD 1 22 GLY QA 5.000 3.200 8.000 3.639 2.800 4.661 0.400 3 0 "[ . 1 . 2]" 1
224 1 1 PHE QB 1 7 ALA MB 5.000 3.200 8.000 3.775 2.461 5.389 0.739 19 2 "[ . - 1 . +2]" 1
225 1 1 PHE HA 1 1 PHE QB 3.400 2.400 4.000 2.372 2.196 2.426 0.204 10 0 "[ . 1 . 2]" 1
226 1 1 PHE HA 1 1 PHE QD 3.400 2.400 4.400 3.042 2.911 3.731 . 0 0 "[ . 1 . 2]" 1
227 1 2 GLN QB 1 23 TYR HA 5.000 3.200 6.000 4.441 2.659 5.251 0.541 3 1 "[ + . 1 . 2]" 1
228 1 2 GLN HA 1 2 GLN QB 3.400 2.400 4.000 2.418 2.380 2.454 0.020 4 0 "[ . 1 . 2]" 1
229 1 3 CYS QB 1 11 ARG HA 5.000 3.200 6.000 3.415 2.333 5.401 0.867 17 9 "[* *** * 1* .-+* 2]" 1
230 1 2 GLN HA 1 3 CYS QB 5.000 3.200 6.000 4.924 4.539 5.086 . 0 0 "[ . 1 . 2]" 1
231 1 3 CYS HA 1 3 CYS QB 3.400 2.400 4.000 2.312 2.193 2.393 0.207 20 0 "[ . 1 . 2]" 1
232 1 5 ARG HA 1 9 GLY QA 5.000 3.200 6.000 4.849 4.494 5.261 . 0 0 "[ . 1 . 2]" 1
233 1 5 ARG HA 1 5 ARG QD 3.400 . 4.400 4.037 2.949 4.188 . 0 0 "[ . 1 . 2]" 1
234 1 5 ARG HA 1 5 ARG QG 3.400 . 4.400 3.046 2.202 3.354 . 0 0 "[ . 1 . 2]" 1
235 1 5 ARG HA 1 5 ARG QB 3.400 2.400 4.000 2.264 2.171 2.546 0.229 3 0 "[ . 1 . 2]" 1
236 1 5 ARG QG 1 6 GLN QB 3.400 . 6.400 4.184 3.820 5.009 . 0 0 "[ . 1 . 2]" 1
237 1 5 ARG QB 1 6 GLN HA 5.000 3.200 6.000 4.425 3.920 4.749 . 0 0 "[ . 1 . 2]" 1
238 1 6 GLN HA 1 6 GLN QB 3.400 2.400 4.000 2.520 2.498 2.534 . 0 0 "[ . 1 . 2]" 1
239 1 6 GLN HA 1 6 GLN QG 3.400 2.400 4.400 2.355 2.240 2.485 0.160 6 0 "[ . 1 . 2]" 1
240 1 2 GLN HA 1 7 ALA MB 5.000 3.200 6.000 3.253 2.661 4.492 0.539 16 2 "[ . - 1 .+ 2]" 1
241 1 3 CYS HA 1 7 ALA MB 5.000 3.200 6.000 4.059 3.371 4.926 . 0 0 "[ . 1 . 2]" 1
242 1 7 ALA HA 1 7 ALA MB 3.400 2.400 4.000 2.128 2.126 2.136 0.274 11 0 "[ . 1 . 2]" 1
243 1 5 ARG QG 1 7 ALA MB 5.000 3.200 8.000 5.966 5.781 6.025 . 0 0 "[ . 1 . 2]" 1
244 1 6 GLN QB 1 8 GLY QA 5.000 3.200 8.000 5.990 5.720 6.190 . 0 0 "[ . 1 . 2]" 1
245 1 4 GLY QA 1 9 GLY QA 5.000 3.200 8.000 3.757 2.344 5.393 0.856 12 5 "[ .- * 1 +* . *]" 1
246 1 2 GLN HA 1 10 ALA MB 5.000 3.200 6.000 3.360 2.644 4.029 0.556 19 2 "[ . - . +2]" 1
247 1 3 CYS HA 1 10 ALA MB 5.000 3.200 6.000 2.803 2.252 3.378 0.948 3 7 "[ + . * *1- .* * *]" 1
248 1 10 ALA HA 1 10 ALA MB 3.400 2.400 4.000 2.132 2.129 2.139 0.271 12 0 "[ . 1 . 2]" 1
249 1 11 ARG QB 1 11 ARG HE 3.400 2.400 3.400 2.351 2.267 2.416 0.133 16 0 "[ . 1 . 2]" 1
250 1 11 ARG HA 1 11 ARG QB 3.400 2.400 4.000 2.350 2.196 2.489 0.204 14 0 "[ . 1 . 2]" 1
251 1 12 CYS QB 1 13 SER QB 5.000 3.200 8.000 3.521 3.151 4.104 0.049 18 0 "[ . 1 . 2]" 1
252 1 12 CYS QB 1 24 CYS QB 5.000 3.200 8.000 2.417 2.101 3.985 1.099 4 17 "[* *+********-*.*** *]" 1
253 1 12 CYS QB 1 16 LEU QD 5.000 3.200 8.400 2.089 1.920 2.849 1.280 6 19 "[* ***+**********-***]" 1
254 1 12 CYS HA 1 12 CYS QB 3.400 2.400 4.000 2.420 2.261 2.528 0.139 8 0 "[ . 1 . 2]" 1
255 1 12 CYS QB 1 16 LEU QB 5.000 3.200 8.000 4.590 4.159 5.059 . 0 0 "[ . 1 . 2]" 1
256 1 14 ASN QB 1 16 LEU HG 5.000 3.200 6.000 3.785 2.827 4.935 0.373 3 0 "[ . 1 . 2]" 1
257 1 14 ASN QB 1 16 LEU QB 5.000 3.200 8.000 4.058 3.567 5.398 . 0 0 "[ . 1 . 2]" 1
258 1 14 ASN QB 1 16 LEU QD 5.000 3.200 8.400 3.043 2.078 4.830 1.122 14 10 "[ ** .* -** * +. **]" 1
259 1 14 ASN HA 1 15 GLY QA 3.400 2.400 4.400 4.027 3.903 4.054 . 0 0 "[ . 1 . 2]" 1
260 1 16 LEU QD 1 38 SER QB 5.000 3.200 8.400 5.060 4.769 5.121 . 0 0 "[ . 1 . 2]" 1
261 1 16 LEU QD 1 28 PRO QD 5.000 3.200 8.400 4.322 4.170 4.521 . 0 0 "[ . 1 . 2]" 1
262 1 16 LEU QD 1 26 SER HA 5.000 3.200 7.400 3.447 3.171 3.608 0.029 1 0 "[ . 1 . 2]" 1
263 1 16 LEU HA 1 16 LEU QB 3.400 2.400 4.000 2.158 2.141 2.174 0.259 13 0 "[ . 1 . 2]" 1
264 1 16 LEU HA 1 16 LEU HG 5.000 3.200 5.000 3.575 3.515 3.620 . 0 0 "[ . 1 . 2]" 1
265 1 16 LEU QD 1 26 SER QB 5.000 3.200 8.400 2.025 1.895 2.193 1.305 15 20 [***********-**+*****] 1
266 1 16 LEU QB 1 16 LEU HG 3.400 2.400 3.400 2.466 2.354 2.537 0.046 4 0 "[ . 1 . 2]" 1
267 1 16 LEU QD 1 24 CYS QB 5.000 3.200 8.400 2.193 1.924 3.494 1.276 14 19 "[* ***********+-*****]" 1
268 1 16 LEU QD 1 16 LEU HG 1.800 . 1.800 1.880 1.871 1.885 0.085 5 0 "[ . 1 . 2]" 1
269 1 16 LEU QB 1 16 LEU QD 3.400 2.400 3.400 1.886 1.816 1.968 0.584 2 12 "[ +* .* *** ***- **]" 1
270 1 17 CYS QB 1 24 CYS QB 5.000 3.200 8.000 5.762 5.263 6.307 . 0 0 "[ . 1 . 2]" 1
271 1 17 CYS QB 1 39 GLN QG 5.000 3.200 8.000 4.114 3.878 5.219 . 0 0 "[ . 1 . 2]" 1
272 1 17 CYS QB 1 36 CYS QB 5.000 3.200 8.000 3.869 3.281 4.697 . 0 0 "[ . 1 . 2]" 1
273 1 17 CYS QB 1 31 CYS HA 5.000 3.200 6.000 3.725 3.215 4.385 . 0 0 "[ . 1 . 2]" 1
274 1 17 CYS HA 1 17 CYS QB 3.400 2.400 4.000 2.200 2.163 2.218 0.237 6 0 "[ . 1 . 2]" 1
275 1 18 CYS QB 1 37 GLN QB 5.000 3.200 8.000 4.236 3.590 4.510 . 0 0 "[ . 1 . 2]" 1
276 1 3 CYS QB 1 18 CYS QB 5.000 3.200 8.000 3.372 2.802 3.677 0.398 20 0 "[ . 1 . 2]" 1
277 1 18 CYS QB 1 39 GLN QB 5.000 3.200 8.000 6.196 6.133 6.319 . 0 0 "[ . 1 . 2]" 1
278 1 18 CYS HA 1 18 CYS QB 3.400 2.400 4.000 2.352 2.295 2.406 0.105 8 0 "[ . 1 . 2]" 1
279 1 19 SER HA 1 20 GLN HA 5.000 3.200 5.000 4.265 4.238 4.285 . 0 0 "[ . 1 . 2]" 1
280 1 19 SER HA 1 20 GLN QB 5.000 3.200 6.000 4.460 4.116 4.558 . 0 0 "[ . 1 . 2]" 1
281 1 19 SER HA 1 30 TYR HA 5.000 3.200 5.000 4.500 4.133 4.761 . 0 0 "[ . 1 . 2]" 1
282 1 19 SER HA 1 19 SER QB 3.400 2.400 4.000 2.387 2.346 2.432 0.054 15 0 "[ . 1 . 2]" 1
283 1 20 GLN QB 1 35 GLN HA 5.000 3.200 6.000 5.062 4.710 5.167 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLN HA 1 20 GLN QG 3.400 2.400 4.400 2.349 2.276 2.533 0.124 10 0 "[ . 1 . 2]" 1
285 1 20 GLN HA 1 37 GLN QG 5.000 3.200 6.000 3.392 3.068 3.810 0.132 7 0 "[ . 1 . 2]" 1
286 1 20 GLN HA 1 20 GLN QB 3.400 2.400 4.000 2.425 2.397 2.477 0.003 3 0 "[ . 1 . 2]" 1
287 1 5 ARG QG 1 21 PHE QD 5.000 . 8.000 5.059 4.359 6.517 . 0 0 "[ . 1 . 2]" 1
288 1 6 GLN QB 1 21 PHE QD 5.000 . 8.000 4.420 4.024 5.003 . 0 0 "[ . 1 . 2]" 1
289 1 6 GLN QG 1 21 PHE QD 5.000 3.200 8.000 2.887 2.273 3.512 0.927 10 5 "[ *-. *+ . *]" 1
290 1 5 ARG QD 1 21 PHE QD 5.000 . 8.000 6.030 4.810 6.475 . 0 0 "[ . 1 . 2]" 1
291 1 6 GLN HA 1 21 PHE QD 5.000 . 6.000 4.706 4.307 5.212 . 0 0 "[ . 1 . 2]" 1
292 1 21 PHE HA 1 21 PHE QB 3.400 2.400 4.000 2.430 2.387 2.525 0.013 5 0 "[ . 1 . 2]" 1
293 1 21 PHE HA 1 21 PHE QD 3.400 . 4.400 2.919 2.880 2.978 . 0 0 "[ . 1 . 2]" 1
294 1 20 GLN QB 1 21 PHE QD 5.000 . 8.000 3.041 2.813 3.169 . 0 0 "[ . 1 . 2]" 1
295 1 20 GLN HA 1 21 PHE QD 5.000 . 6.000 5.226 4.782 5.290 . 0 0 "[ . 1 . 2]" 1
296 1 21 PHE QD 1 22 GLY QA 5.000 3.200 8.000 5.351 4.934 5.434 . 0 0 "[ . 1 . 2]" 1
297 1 6 GLN QB 1 22 GLY QA 5.000 3.200 6.000 2.327 2.134 2.778 1.066 6 17 "[*****+** 1********-2]" 1
298 1 23 TYR QD 1 30 TYR HA 5.000 . 6.000 5.549 5.282 5.721 . 0 0 "[ . 1 . 2]" 1
299 1 23 TYR QD 1 30 TYR QB 5.000 3.200 8.000 3.685 3.196 4.191 0.004 15 0 "[ . 1 . 2]" 1
300 1 23 TYR QD 1 28 PRO QD 5.000 3.200 8.000 5.822 5.585 6.015 . 0 0 "[ . 1 . 2]" 1
301 1 23 TYR QD 1 28 PRO QG 5.000 3.200 8.000 5.263 5.069 5.481 . 0 0 "[ . 1 . 2]" 1
302 1 2 GLN QB 1 23 TYR QD 5.000 3.200 8.000 4.861 3.950 5.547 . 0 0 "[ . 1 . 2]" 1
303 1 19 SER QB 1 23 TYR QD 5.000 3.200 8.000 3.967 3.682 4.063 . 0 0 "[ . 1 . 2]" 1
304 1 23 TYR HA 1 23 TYR QB 3.400 2.400 4.000 2.511 2.491 2.539 . 0 0 "[ . 1 . 2]" 1
305 1 21 PHE QD 1 23 TYR QD 5.000 3.200 8.000 5.722 5.586 5.886 . 0 0 "[ . 1 . 2]" 1
306 1 2 GLN QG 1 23 TYR QD 5.000 3.200 8.000 5.368 4.592 6.203 . 0 0 "[ . 1 . 2]" 1
307 1 21 PHE QB 1 23 TYR QD 5.000 3.200 8.000 4.477 3.807 4.667 . 0 0 "[ . 1 . 2]" 1
308 1 23 TYR HA 1 23 TYR QD 3.400 2.400 4.400 2.587 2.299 2.979 0.101 9 0 "[ . 1 . 2]" 1
309 1 12 CYS HA 1 24 CYS QB 5.000 3.200 6.000 3.341 2.621 4.267 0.579 2 1 "[ + . 1 . 2]" 1
310 1 2 GLN QB 1 24 CYS QB 5.000 3.200 8.000 3.569 2.352 4.822 0.848 13 4 "[ .- 1 *+ . *]" 1
311 1 18 CYS HA 1 24 CYS HA 5.000 . 5.000 2.283 1.839 2.875 . 0 0 "[ . 1 . 2]" 1
312 1 24 CYS HA 1 24 CYS QB 3.400 2.400 4.000 2.307 2.170 2.520 0.230 4 0 "[ . 1 . 2]" 1
313 1 16 LEU QD 1 25 GLY QA 5.000 3.200 8.400 2.615 2.339 2.863 0.861 4 13 "[* *+*-***1 ***** 2]" 1
314 1 16 LEU HA 1 26 SER HA 5.000 3.200 5.000 5.066 5.035 5.109 0.109 13 0 "[ . 1 . 2]" 1
315 1 26 SER HA 1 26 SER QB 3.400 2.400 4.000 2.313 2.198 2.471 0.202 1 0 "[ . 1 . 2]" 1
316 1 13 SER QB 1 27 THR HG1 5.000 3.200 8.000 5.574 5.363 5.806 . 0 0 "[ . 1 . 2]" 1
317 1 27 THR HG1 1 29 PRO QD 5.000 3.200 8.000 5.126 4.943 5.254 . 0 0 "[ . 1 . 2]" 1
318 1 27 THR HA 1 27 THR HG1 3.400 2.400 4.400 2.867 2.308 3.022 0.092 11 0 "[ . 1 . 2]" 1
319 1 28 PRO QD 1 29 PRO QB 5.000 3.200 8.000 5.941 5.775 6.092 . 0 0 "[ . 1 . 2]" 1
320 1 28 PRO HA 1 28 PRO QG 3.400 . 4.400 3.257 3.208 3.320 . 0 0 "[ . 1 . 2]" 1
321 1 28 PRO QD 1 31 CYS HA 5.000 3.200 6.000 5.331 5.290 5.390 . 0 0 "[ . 1 . 2]" 1
322 1 29 PRO QD 1 33 ALA MB 5.000 3.200 8.000 5.699 5.265 5.813 . 0 0 "[ . 1 . 2]" 1
323 1 29 PRO HA 1 30 TYR HA 5.000 3.200 5.000 4.430 4.412 4.441 . 0 0 "[ . 1 . 2]" 1
324 1 29 PRO QB 1 29 PRO QD 3.400 2.400 3.400 2.666 2.655 2.702 . 0 0 "[ . 1 . 2]" 1
325 1 25 GLY QA 1 30 TYR QB 5.000 3.200 8.000 2.250 1.870 2.579 1.330 20 20 [*****************-*+] 1
326 1 19 SER QB 1 30 TYR QB 5.000 3.200 8.000 3.417 2.317 3.746 0.883 6 1 "[ .+ 1 . 2]" 1
327 1 26 SER H 1 30 TYR QD 5.000 3.200 6.000 4.241 4.192 4.313 . 0 0 "[ . 1 . 2]" 1
328 1 16 LEU QD 1 30 TYR QD 5.000 3.200 8.400 5.091 4.907 5.242 . 0 0 "[ . 1 . 2]" 1
329 1 25 GLY QA 1 30 TYR QD 5.000 3.200 8.000 2.390 2.149 2.611 1.051 20 20 [***************-***+] 1
330 1 24 CYS HA 1 30 TYR QD 5.000 3.200 8.000 5.229 4.682 5.698 . 0 0 "[ . 1 . 2]" 1
331 1 30 TYR QB 1 31 CYS QB 3.400 . 6.400 3.323 3.191 3.513 . 0 0 "[ . 1 . 2]" 1
332 1 19 SER QB 1 30 TYR HA 5.000 3.200 6.000 3.848 2.906 4.250 0.294 6 0 "[ . 1 . 2]" 1
333 1 19 SER QB 1 30 TYR QD 5.000 3.200 8.000 3.572 2.836 4.017 0.364 6 0 "[ . 1 . 2]" 1
334 1 30 TYR HA 1 30 TYR QD 3.400 2.400 4.400 2.646 2.537 2.749 . 0 0 "[ . 1 . 2]" 1
335 1 30 TYR HA 1 30 TYR QB 3.400 2.400 4.000 2.273 2.260 2.285 0.140 15 0 "[ . 1 . 2]" 1
336 1 31 CYS QB 1 40 CYS HA 5.000 3.200 6.000 4.412 3.384 5.401 . 0 0 "[ . 1 . 2]" 1
337 1 31 CYS HA 1 31 CYS QB 3.400 2.400 4.000 2.440 2.396 2.536 0.004 19 0 "[ . 1 . 2]" 1
338 1 27 THR HG1 1 32 GLY QA 5.000 3.200 8.000 5.587 5.318 5.680 . 0 0 "[ . 1 . 2]" 1
339 1 29 PRO HA 1 32 GLY QA 5.000 3.200 6.000 4.766 4.135 5.000 . 0 0 "[ . 1 . 2]" 1
340 1 32 GLY QA 1 33 ALA MB 5.000 3.200 8.000 3.625 3.607 3.635 . 0 0 "[ . 1 . 2]" 1
341 1 33 ALA HA 1 33 ALA MB 3.400 2.400 4.000 2.141 2.132 2.147 0.268 3 0 "[ . 1 . 2]" 1
342 1 33 ALA MB 1 34 GLY QA 3.400 . 6.400 3.886 3.844 3.930 . 0 0 "[ . 1 . 2]" 1
343 1 29 PRO HA 1 35 GLN QG 5.000 3.200 6.000 5.267 5.005 5.377 . 0 0 "[ . 1 . 2]" 1
344 1 35 GLN HA 1 35 GLN QG 3.400 2.400 4.400 3.066 2.478 3.355 . 0 0 "[ . 1 . 2]" 1
345 1 19 SER HA 1 36 CYS QB 5.000 3.200 6.000 4.973 4.424 5.385 . 0 0 "[ . 1 . 2]" 1
346 1 31 CYS HA 1 36 CYS QB 5.000 3.200 6.000 2.762 2.326 3.605 0.874 12 13 "[ * * **-* +**.** **]" 1
347 1 31 CYS QB 1 36 CYS QB 5.000 . 8.000 4.466 4.001 5.051 . 0 0 "[ . 1 . 2]" 1
348 1 36 CYS QB 1 40 CYS QB 3.400 3.200 6.400 2.986 2.362 4.041 0.838 4 8 "[ * +.* 1 ***- *]" 1
349 1 37 GLN QG 1 38 SER QB 5.000 3.200 8.000 5.118 4.579 5.312 . 0 0 "[ . 1 . 2]" 1
350 1 18 CYS QB 1 37 GLN QG 5.000 3.200 8.000 5.856 5.130 6.150 . 0 0 "[ . 1 . 2]" 1
351 1 20 GLN HA 1 37 GLN QB 5.000 3.200 6.000 2.682 2.586 2.775 0.614 2 14 "[*+ ***-* * * **** *]" 1
352 1 37 GLN HA 1 37 GLN QB 3.400 2.400 4.000 2.440 2.424 2.458 . 0 0 "[ . 1 . 2]" 1
353 1 37 GLN HA 1 37 GLN QG 3.400 2.400 4.400 2.377 2.332 2.409 0.068 16 0 "[ . 1 . 2]" 1
354 1 38 SER QB 1 39 GLN QB 3.400 . 6.400 3.396 3.142 3.946 . 0 0 "[ . 1 . 2]" 1
355 1 38 SER HA 1 38 SER QB 3.400 2.400 4.000 2.389 2.352 2.422 0.048 19 0 "[ . 1 . 2]" 1
356 1 17 CYS HA 1 39 GLN QG 5.000 3.200 6.000 4.512 3.984 5.383 . 0 0 "[ . 1 . 2]" 1
357 1 17 CYS HA 1 39 GLN QB 5.000 3.200 6.000 3.152 2.913 3.576 0.287 5 0 "[ . 1 . 2]" 1
358 1 39 GLN HA 1 39 GLN QB 3.400 2.400 4.000 2.475 2.442 2.547 . 0 0 "[ . 1 . 2]" 1
359 1 31 CYS HA 1 32 GLY QA 3.400 . 4.400 3.948 3.863 4.165 . 0 0 "[ . 1 . 2]" 1
360 1 39 GLN HA 1 39 GLN QG 3.400 2.400 4.400 2.309 2.230 2.632 0.170 6 0 "[ . 1 . 2]" 1
361 1 31 CYS HA 1 40 CYS QB 5.000 3.200 6.000 4.769 4.126 5.415 . 0 0 "[ . 1 . 2]" 1
362 1 31 CYS QB 1 40 CYS QB 5.000 3.200 8.000 5.900 5.260 6.405 . 0 0 "[ . 1 . 2]" 1
363 1 40 CYS HA 1 40 CYS QB 3.400 2.400 4.000 2.456 2.322 2.541 0.078 7 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 66.791
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0369
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.0642
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 GLY 0.179 0.051 12 0 "[ . 1 . 2]"
1 8 GLY 0.179 0.051 12 0 "[ . 1 . 2]"
1 17 CYS 0.290 0.082 3 0 "[ . 1 . 2]"
1 19 SER 2.871 0.125 15 0 "[ . 1 . 2]"
1 23 TYR 2.871 0.125 15 0 "[ . 1 . 2]"
1 25 GLY 0.290 0.082 3 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.000 0.000 . 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 19 SER O 1 23 TYR H 2.200 . 2.700 2.733 2.654 2.748 0.048 10 0 "[ . 1 . 2]" 2
2 1 19 SER O 1 23 TYR N 3.300 2.500 3.500 3.608 3.598 3.625 0.125 15 0 "[ . 1 . 2]" 2
3 1 17 CYS O 1 25 GLY H 2.200 . 2.700 2.289 1.718 2.693 . 0 0 "[ . 1 . 2]" 2
4 1 17 CYS O 1 25 GLY N 3.300 2.500 3.500 3.209 2.671 3.582 0.082 3 0 "[ . 1 . 2]" 2
5 1 4 GLY O 1 8 GLY H 2.200 . 2.700 2.380 1.848 2.751 0.051 12 0 "[ . 1 . 2]" 2
6 1 4 GLY O 1 8 GLY N 3.300 2.500 3.500 3.170 2.735 3.534 0.034 2 0 "[ . 1 . 2]" 2
7 1 28 PRO O 1 31 CYS H 2.200 . 2.700 2.036 1.893 2.174 . 0 0 "[ . 1 . 2]" 2
8 1 28 PRO O 1 31 CYS N 3.300 2.500 3.500 2.988 2.864 3.109 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 1, 2024 1:50:11 AM GMT (wattos1)