NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625028 |
5xbd   |
36066 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xbd
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 343
_Distance_constraint_stats_list.Viol_count 503
_Distance_constraint_stats_list.Viol_total 2516.023
_Distance_constraint_stats_list.Viol_max 1.162
_Distance_constraint_stats_list.Viol_rms 0.1003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.2501
_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 PCA 0.765 0.120 16 0 "[ . 1 . 2]"
1 2 CYS 6.705 0.899 15 5 "[ *. ** + - 2]"
1 3 LYS 1.751 0.150 15 0 "[ . 1 . 2]"
1 4 PRO 4.165 0.597 16 1 "[ . 1 .+ 2]"
1 5 ASN 0.658 0.054 10 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 20.078 1.162 15 19 "[**************+- ***]"
1 8 LYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 9 CYS 2.145 0.112 6 0 "[ . 1 . 2]"
1 10 THR 13.282 0.929 17 14 "[***** ***1 *-**+ *2]"
1 11 GLU 0.726 0.087 18 0 "[ . 1 . 2]"
1 12 ILE 3.115 0.753 2 2 "[ + . 1 -. 2]"
1 13 SER 3.186 0.753 2 2 "[ + . 1 -. 2]"
1 14 ILE 17.059 0.842 11 20 [**********+******-**]
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PRO 5.671 0.899 15 5 "[ *. ** + - 2]"
1 17 CYS 5.472 0.585 3 1 "[ + . 1 . 2]"
1 18 CYS 1.077 0.108 15 0 "[ . 1 . 2]"
1 19 SER 2.731 0.150 15 0 "[ . 1 . 2]"
1 20 ASN 5.918 0.585 3 1 "[ + . 1 . 2]"
1 21 PHE 2.078 0.396 10 0 "[ . 1 . 2]"
1 22 CYS 0.004 0.004 10 0 "[ . 1 . 2]"
1 23 LEU 15.408 0.446 17 0 "[ . 1 . 2]"
1 24 ARG 3.512 0.155 2 0 "[ . 1 . 2]"
1 25 TYR 15.552 0.940 4 17 "[-**+.****1******* **]"
1 26 ALA 0.630 0.088 11 0 "[ . 1 . 2]"
1 27 GLY 0.567 0.088 11 0 "[ . 1 . 2]"
1 28 GLN 14.115 0.940 4 17 "[-**+.****1******* **]"
1 29 LYS 1.361 0.392 10 0 "[ . 1 . 2]"
1 30 SER 12.405 0.929 17 14 "[***** ***1 *-**+ *2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 16.897 0.635 14 18 "[**-** ***1***+******]"
1 33 CYS 16.541 1.162 15 19 "[*********-****+* ***]"
1 34 ALA 0.390 0.138 10 0 "[ . 1 . 2]"
1 35 ASN 10.217 0.732 11 11 "[** *** 1+ **-* *]"
1 36 ARG 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 2 CYS H 1 3 LYS H 5.000 . 5.000 2.085 1.725 4.402 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS QB 3.400 . 4.400 2.964 2.837 3.250 . 0 0 "[ . 1 . 2]" 1
3 1 1 PCA HA 1 2 CYS H 3.400 . 3.400 3.399 2.618 3.520 0.120 16 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 17 CYS QB 5.000 . 6.000 4.991 4.426 5.325 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 18 CYS QB 5.000 . 6.000 3.322 2.229 3.739 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS QD 3.400 . 4.400 1.915 1.675 2.134 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 18 CYS H 5.000 . 5.000 2.609 1.571 2.939 0.029 16 0 "[ . 1 . 2]" 1
8 1 2 CYS QB 1 3 LYS H 3.400 . 4.400 3.396 2.351 3.902 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QG 3.400 . 4.400 2.133 1.750 2.867 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QB 3.400 . 4.400 2.854 2.508 3.013 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 3 LYS H 3.400 . 3.400 3.271 2.315 3.479 0.079 3 0 "[ . 1 . 2]" 1
12 1 5 ASN H 1 33 CYS QB 5.000 . 6.000 3.389 3.191 3.544 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASN H 1 5 ASN QD 3.400 . 4.400 3.317 3.095 4.021 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASN H 1 6 GLY H 5.000 . 5.000 3.433 2.634 3.789 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO QB 1 5 ASN H 3.400 . 4.400 3.372 3.158 3.655 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASN H 1 5 ASN QB 3.400 . 4.400 3.344 3.277 3.465 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO HA 1 5 ASN H 3.400 . 3.400 3.426 3.321 3.454 0.054 10 0 "[ . 1 . 2]" 1
18 1 6 GLY H 1 34 ALA HA 5.000 . 5.000 3.471 2.876 4.511 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN QB 1 6 GLY H 5.000 . 6.000 3.623 3.395 3.924 . 0 0 "[ . 1 . 2]" 1
20 1 6 GLY H 1 33 CYS QB 5.000 . 6.000 3.558 2.835 3.899 . 0 0 "[ . 1 . 2]" 1
21 1 6 GLY H 1 7 ALA H 5.000 . 5.000 1.997 1.904 2.260 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASN HA 1 6 GLY H 3.400 . 3.400 2.273 2.083 3.108 . 0 0 "[ . 1 . 2]" 1
23 1 4 PRO QB 1 7 ALA H 5.000 . 6.000 3.795 3.305 4.572 . 0 0 "[ . 1 . 2]" 1
24 1 7 ALA H 1 32 THR HA 5.000 . 5.000 4.320 3.844 4.497 . 0 0 "[ . 1 . 2]" 1
25 1 7 ALA H 1 32 THR HG1 5.000 . 6.000 3.388 3.101 3.920 . 0 0 "[ . 1 . 2]" 1
26 1 7 ALA H 1 33 CYS HA 5.000 . 5.000 4.918 4.394 5.034 0.034 10 0 "[ . 1 . 2]" 1
27 1 5 ASN QB 1 7 ALA H 5.000 . 6.000 5.109 4.855 5.431 . 0 0 "[ . 1 . 2]" 1
28 1 7 ALA H 1 15 PRO QB 5.000 . 6.000 5.289 4.818 5.419 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASN HA 1 7 ALA H 5.000 . 5.000 3.726 3.475 4.364 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLY QA 1 7 ALA H 3.400 . 4.400 2.873 2.756 2.911 . 0 0 "[ . 1 . 2]" 1
31 1 7 ALA H 1 33 CYS QB 5.000 . 6.000 2.903 2.244 3.230 . 0 0 "[ . 1 . 2]" 1
32 1 7 ALA H 1 7 ALA MB 3.400 . 4.000 2.324 2.221 2.486 . 0 0 "[ . 1 . 2]" 1
33 1 8 LYS H 1 33 CYS H 5.000 . 5.000 4.656 4.468 5.001 0.001 10 0 "[ . 1 . 2]" 1
34 1 8 LYS H 1 8 LYS QG 3.400 . 4.400 3.598 3.271 4.074 . 0 0 "[ . 1 . 2]" 1
35 1 8 LYS H 1 8 LYS QD 3.400 . 4.400 3.892 3.428 3.958 . 0 0 "[ . 1 . 2]" 1
36 1 8 LYS H 1 8 LYS QB 3.400 . 4.400 2.215 2.066 2.335 . 0 0 "[ . 1 . 2]" 1
37 1 7 ALA HA 1 8 LYS H 3.400 . 3.400 2.447 2.142 2.593 . 0 0 "[ . 1 . 2]" 1
38 1 9 CYS H 1 10 THR HG1 5.000 . 6.000 3.977 3.725 4.226 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS H 1 33 CYS H 5.000 . 5.000 4.605 4.243 5.013 0.013 3 0 "[ . 1 . 2]" 1
40 1 9 CYS H 1 32 THR HG1 5.000 . 6.000 4.820 4.594 4.871 . 0 0 "[ . 1 . 2]" 1
41 1 9 CYS H 1 9 CYS QB 3.400 . 4.400 2.423 2.340 2.503 . 0 0 "[ . 1 . 2]" 1
42 1 8 LYS QB 1 9 CYS H 3.400 . 4.400 3.034 2.664 3.353 . 0 0 "[ . 1 . 2]" 1
43 1 9 CYS H 1 32 THR HA 5.000 . 5.000 3.228 2.778 3.703 . 0 0 "[ . 1 . 2]" 1
44 1 9 CYS H 1 31 GLY H 5.000 . 5.000 2.587 1.971 2.915 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS HA 1 9 CYS H 3.400 . 3.400 2.174 2.108 2.279 . 0 0 "[ . 1 . 2]" 1
46 1 10 THR H 1 11 GLU H 5.000 . 5.000 4.445 4.398 4.628 . 0 0 "[ . 1 . 2]" 1
47 1 10 THR H 1 13 SER HA 5.000 . 5.000 4.729 4.416 5.025 0.025 6 0 "[ . 1 . 2]" 1
48 1 10 THR H 1 13 SER H 5.000 . 5.000 3.187 3.015 3.652 . 0 0 "[ . 1 . 2]" 1
49 1 10 THR H 1 10 THR HG1 3.400 . 4.400 2.109 1.600 2.729 0.000 10 0 "[ . 1 . 2]" 1
50 1 10 THR H 1 13 SER QB 5.000 . 6.000 3.295 2.492 3.818 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS QB 1 10 THR H 3.400 . 4.400 2.994 2.614 3.909 . 0 0 "[ . 1 . 2]" 1
52 1 9 CYS HA 1 10 THR H 3.400 . 3.400 2.267 2.181 2.310 . 0 0 "[ . 1 . 2]" 1
53 1 10 THR HA 1 11 GLU H 3.400 . 3.400 2.417 2.394 2.449 . 0 0 "[ . 1 . 2]" 1
54 1 11 GLU H 1 12 ILE MD 5.000 . 6.000 3.756 2.590 4.683 . 0 0 "[ . 1 . 2]" 1
55 1 11 GLU H 1 12 ILE QG 5.000 . 6.000 3.983 3.599 4.297 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLU H 1 11 GLU QG 3.400 . 4.400 2.940 1.766 3.951 . 0 0 "[ . 1 . 2]" 1
57 1 11 GLU H 1 12 ILE H 5.000 . 5.000 2.816 2.713 2.944 . 0 0 "[ . 1 . 2]" 1
58 1 11 GLU H 1 11 GLU QB 3.400 . 4.400 2.416 2.157 2.682 . 0 0 "[ . 1 . 2]" 1
59 1 10 THR H 1 12 ILE H 5.000 . 5.000 4.444 4.040 4.951 . 0 0 "[ . 1 . 2]" 1
60 1 12 ILE H 1 13 SER HA 5.000 . 5.000 4.744 4.592 4.793 . 0 0 "[ . 1 . 2]" 1
61 1 12 ILE H 1 13 SER QB 5.000 . 6.000 4.165 3.805 4.345 . 0 0 "[ . 1 . 2]" 1
62 1 11 GLU QG 1 12 ILE H 3.400 . 4.400 3.877 3.177 4.024 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLU HA 1 12 ILE H 3.400 . 3.400 3.416 3.240 3.487 0.087 18 0 "[ . 1 . 2]" 1
64 1 12 ILE H 1 12 ILE QG 3.400 . 4.400 2.259 2.068 2.385 . 0 0 "[ . 1 . 2]" 1
65 1 12 ILE H 1 12 ILE MD 3.400 . 4.400 2.328 1.893 3.192 . 0 0 "[ . 1 . 2]" 1
66 1 12 ILE H 1 12 ILE HB 3.400 . 3.400 3.283 2.843 3.569 0.169 14 0 "[ . 1 . 2]" 1
67 1 12 ILE H 1 12 ILE MG 3.400 . 4.400 3.731 3.451 3.894 . 0 0 "[ . 1 . 2]" 1
68 1 11 GLU H 1 13 SER H 5.000 . 5.000 4.063 3.860 4.264 . 0 0 "[ . 1 . 2]" 1
69 1 13 SER H 1 14 ILE H 5.000 . 5.000 4.379 4.270 4.423 . 0 0 "[ . 1 . 2]" 1
70 1 12 ILE MG 1 13 SER H 5.000 3.200 6.000 4.415 4.212 4.512 . 0 0 "[ . 1 . 2]" 1
71 1 11 GLU HA 1 13 SER H 5.000 . 5.000 4.407 4.236 4.504 . 0 0 "[ . 1 . 2]" 1
72 1 12 ILE HB 1 13 SER H 5.000 3.200 5.000 3.687 3.382 4.044 . 0 0 "[ . 1 . 2]" 1
73 1 12 ILE QG 1 13 SER H 5.000 3.200 6.000 3.829 2.447 4.227 0.753 2 2 "[ + . 1 -. 2]" 1
74 1 12 ILE MD 1 13 SER H 5.000 . 6.000 3.462 2.302 4.591 . 0 0 "[ . 1 . 2]" 1
75 1 12 ILE HA 1 13 SER H 3.400 . 3.400 3.385 3.194 3.496 0.096 2 0 "[ . 1 . 2]" 1
76 1 13 SER H 1 13 SER QB 3.400 . 4.400 2.711 2.639 2.744 . 0 0 "[ . 1 . 2]" 1
77 1 9 CYS HA 1 13 SER H 5.000 . 5.000 5.068 5.014 5.112 0.112 6 0 "[ . 1 . 2]" 1
78 1 9 CYS HA 1 14 ILE H 5.000 . 5.000 5.036 4.964 5.084 0.084 2 0 "[ . 1 . 2]" 1
79 1 14 ILE H 1 14 ILE QG 5.000 3.200 6.000 2.385 2.358 2.414 0.842 11 20 [**********+******-**] 1
80 1 14 ILE H 1 14 ILE MG 3.400 . 4.400 3.329 3.260 3.372 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE H 1 14 ILE MD 5.000 . 6.000 3.523 3.424 3.622 . 0 0 "[ . 1 . 2]" 1
82 1 13 SER QB 1 14 ILE H 3.400 . 4.400 2.970 2.549 3.741 . 0 0 "[ . 1 . 2]" 1
83 1 14 ILE H 1 14 ILE HB 5.000 3.200 5.000 3.967 3.951 3.985 . 0 0 "[ . 1 . 2]" 1
84 1 3 LYS QD 1 17 CYS H 5.000 . 6.000 5.298 5.069 5.430 . 0 0 "[ . 1 . 2]" 1
85 1 2 CYS QB 1 17 CYS H 5.000 . 6.000 3.826 3.163 5.291 . 0 0 "[ . 1 . 2]" 1
86 1 17 CYS H 1 18 CYS H 5.000 . 5.000 3.682 3.483 3.758 . 0 0 "[ . 1 . 2]" 1
87 1 3 LYS QB 1 17 CYS H 5.000 . 6.000 3.559 3.423 3.728 . 0 0 "[ . 1 . 2]" 1
88 1 17 CYS H 1 17 CYS QB 3.400 . 4.400 3.365 3.311 3.394 . 0 0 "[ . 1 . 2]" 1
89 1 16 PRO QB 1 17 CYS H 3.400 . 4.400 2.379 2.274 2.498 . 0 0 "[ . 1 . 2]" 1
90 1 16 PRO QB 1 18 CYS H 5.000 . 6.000 4.240 3.896 4.481 . 0 0 "[ . 1 . 2]" 1
91 1 4 PRO QD 1 18 CYS H 5.000 . 6.000 5.160 4.965 5.332 . 0 0 "[ . 1 . 2]" 1
92 1 3 LYS QG 1 18 CYS H 5.000 . 6.000 2.670 1.492 4.673 0.108 15 0 "[ . 1 . 2]" 1
93 1 18 CYS H 1 20 ASN H 5.000 . 5.000 3.360 3.186 3.823 . 0 0 "[ . 1 . 2]" 1
94 1 3 LYS HA 1 18 CYS H 5.000 . 5.000 3.643 3.434 3.792 . 0 0 "[ . 1 . 2]" 1
95 1 17 CYS QB 1 18 CYS H 3.400 . 4.400 3.560 3.474 3.723 . 0 0 "[ . 1 . 2]" 1
96 1 3 LYS QB 1 18 CYS H 5.000 . 6.000 2.923 2.241 3.335 . 0 0 "[ . 1 . 2]" 1
97 1 2 CYS QB 1 18 CYS H 5.000 . 6.000 3.520 2.297 4.348 . 0 0 "[ . 1 . 2]" 1
98 1 18 CYS H 1 19 SER H 5.000 . 5.000 2.254 2.153 2.537 . 0 0 "[ . 1 . 2]" 1
99 1 18 CYS H 1 18 CYS QB 3.400 . 4.400 2.320 2.101 2.878 . 0 0 "[ . 1 . 2]" 1
100 1 17 CYS HA 1 18 CYS H 3.400 . 3.400 2.123 2.088 2.185 . 0 0 "[ . 1 . 2]" 1
101 1 3 LYS HA 1 19 SER H 5.000 . 5.000 5.071 5.036 5.150 0.150 15 0 "[ . 1 . 2]" 1
102 1 17 CYS HA 1 19 SER H 5.000 . 5.000 3.404 3.266 3.558 . 0 0 "[ . 1 . 2]" 1
103 1 18 CYS HA 1 19 SER H 3.400 . 3.400 3.442 3.382 3.502 0.102 16 0 "[ . 1 . 2]" 1
104 1 18 CYS QB 1 19 SER H 3.400 . 4.400 3.043 2.795 3.536 . 0 0 "[ . 1 . 2]" 1
105 1 19 SER H 1 20 ASN HA 5.000 . 5.000 4.494 4.421 4.590 . 0 0 "[ . 1 . 2]" 1
106 1 19 SER H 1 20 ASN H 5.000 . 5.000 1.730 1.673 1.855 . 0 0 "[ . 1 . 2]" 1
107 1 17 CYS QB 1 19 SER H 5.000 . 6.000 3.657 3.415 3.915 . 0 0 "[ . 1 . 2]" 1
108 1 19 SER H 1 19 SER QB 3.400 . 4.400 2.743 2.651 2.828 . 0 0 "[ . 1 . 2]" 1
109 1 20 ASN H 1 20 ASN QB 3.400 . 4.400 2.310 2.241 2.461 . 0 0 "[ . 1 . 2]" 1
110 1 19 SER HA 1 20 ASN H 3.400 . 3.400 3.413 3.320 3.473 0.073 17 0 "[ . 1 . 2]" 1
111 1 17 CYS QB 1 20 ASN H 5.000 3.200 6.000 2.926 2.615 3.061 0.585 3 1 "[ + . 1 . 2]" 1
112 1 21 PHE H 1 21 PHE QD 3.400 . 4.400 3.010 1.631 3.174 . 0 0 "[ . 1 . 2]" 1
113 1 17 CYS QB 1 21 PHE H 5.000 . 6.000 3.976 3.697 4.217 . 0 0 "[ . 1 . 2]" 1
114 1 20 ASN HA 1 21 PHE H 3.400 . 3.400 2.734 2.651 2.985 . 0 0 "[ . 1 . 2]" 1
115 1 20 ASN H 1 21 PHE H 5.000 . 5.000 4.454 4.296 4.502 . 0 0 "[ . 1 . 2]" 1
116 1 21 PHE H 1 21 PHE QB 3.400 . 4.400 2.972 2.854 3.008 . 0 0 "[ . 1 . 2]" 1
117 1 21 PHE QB 1 22 CYS H 3.400 . 4.400 2.518 2.146 2.655 . 0 0 "[ . 1 . 2]" 1
118 1 21 PHE QD 1 22 CYS H 3.400 . 4.400 3.525 3.079 3.717 . 0 0 "[ . 1 . 2]" 1
119 1 22 CYS H 1 22 CYS QB 3.400 . 4.400 2.497 2.443 2.653 . 0 0 "[ . 1 . 2]" 1
120 1 21 PHE HA 1 22 CYS H 3.400 . 3.400 2.318 2.255 2.550 . 0 0 "[ . 1 . 2]" 1
121 1 21 PHE QD 1 23 LEU H 5.000 . 6.000 3.129 2.616 4.665 . 0 0 "[ . 1 . 2]" 1
122 1 23 LEU H 1 32 THR HA 5.000 . 5.000 4.183 3.934 4.320 . 0 0 "[ . 1 . 2]" 1
123 1 23 LEU H 1 23 LEU QD 3.400 . 5.100 3.418 3.329 3.466 . 0 0 "[ . 1 . 2]" 1
124 1 23 LEU H 1 23 LEU HG 3.400 . 3.400 2.919 2.755 3.057 . 0 0 "[ . 1 . 2]" 1
125 1 23 LEU H 1 23 LEU QB 3.400 . 4.400 2.200 2.126 2.246 . 0 0 "[ . 1 . 2]" 1
126 1 22 CYS HA 1 23 LEU H 3.400 . 3.400 2.129 2.112 2.149 . 0 0 "[ . 1 . 2]" 1
127 1 24 ARG H 1 24 ARG QD 5.000 3.200 6.000 4.646 4.402 4.773 . 0 0 "[ . 1 . 2]" 1
128 1 24 ARG H 1 24 ARG QG 3.400 . 4.400 3.998 3.962 4.018 . 0 0 "[ . 1 . 2]" 1
129 1 23 LEU HG 1 24 ARG H 5.000 . 5.000 5.102 5.078 5.136 0.136 10 0 "[ . 1 . 2]" 1
130 1 24 ARG H 1 24 ARG QB 3.400 . 4.400 2.274 2.222 2.299 . 0 0 "[ . 1 . 2]" 1
131 1 23 LEU QD 1 24 ARG H 3.400 . 5.800 4.126 4.085 4.213 . 0 0 "[ . 1 . 2]" 1
132 1 24 ARG H 1 25 TYR H 5.000 . 5.000 3.359 2.292 3.816 . 0 0 "[ . 1 . 2]" 1
133 1 25 TYR H 1 28 GLN QG 5.000 . 6.000 4.344 3.675 5.007 . 0 0 "[ . 1 . 2]" 1
134 1 25 TYR H 1 31 GLY QA 5.000 . 6.000 4.117 3.765 4.955 . 0 0 "[ . 1 . 2]" 1
135 1 25 TYR H 1 28 GLN QB 5.000 . 6.000 2.845 2.301 4.285 . 0 0 "[ . 1 . 2]" 1
136 1 25 TYR H 1 25 TYR QD 5.000 3.200 6.000 3.553 2.754 3.982 0.446 7 0 "[ . 1 . 2]" 1
137 1 24 ARG QB 1 25 TYR H 3.400 . 4.400 3.921 2.952 4.018 . 0 0 "[ . 1 . 2]" 1
138 1 25 TYR H 1 25 TYR QB 3.400 . 4.400 2.174 2.082 3.242 . 0 0 "[ . 1 . 2]" 1
139 1 24 ARG HA 1 25 TYR H 3.400 . 3.400 2.591 2.344 3.430 0.030 11 0 "[ . 1 . 2]" 1
140 1 24 ARG QG 1 25 TYR H 5.000 3.200 6.000 4.541 4.236 4.654 . 0 0 "[ . 1 . 2]" 1
141 1 25 TYR QD 1 26 ALA H 3.400 . 4.400 2.639 2.017 4.029 . 0 0 "[ . 1 . 2]" 1
142 1 25 TYR QB 1 26 ALA H 3.400 . 4.400 2.890 1.902 3.149 . 0 0 "[ . 1 . 2]" 1
143 1 26 ALA H 1 26 ALA MB 3.400 . 4.000 2.269 2.235 2.642 . 0 0 "[ . 1 . 2]" 1
144 1 25 TYR HA 1 26 ALA H 3.400 . 3.400 2.432 2.336 3.463 0.063 11 0 "[ . 1 . 2]" 1
145 1 26 ALA MB 1 27 GLY H 3.400 . 4.400 3.005 2.641 3.604 . 0 0 "[ . 1 . 2]" 1
146 1 27 GLY H 1 28 GLN H 5.000 . 5.000 2.350 1.956 2.636 . 0 0 "[ . 1 . 2]" 1
147 1 26 ALA HA 1 27 GLY H 3.400 . 3.400 3.309 2.176 3.488 0.088 11 0 "[ . 1 . 2]" 1
148 1 25 TYR QB 1 28 GLN H 5.000 . 6.000 2.753 2.084 3.314 . 0 0 "[ . 1 . 2]" 1
149 1 26 ALA MB 1 28 GLN H 5.000 . 6.000 4.521 4.383 4.766 . 0 0 "[ . 1 . 2]" 1
150 1 27 GLY QA 1 28 GLN H 3.400 . 4.400 2.873 2.751 2.920 . 0 0 "[ . 1 . 2]" 1
151 1 28 GLN H 1 28 GLN QG 3.400 . 4.400 3.042 2.787 3.318 . 0 0 "[ . 1 . 2]" 1
152 1 28 GLN H 1 28 GLN QB 3.400 . 4.400 2.469 2.257 2.679 . 0 0 "[ . 1 . 2]" 1
153 1 28 GLN QG 1 29 LYS H 5.000 . 6.000 3.895 3.568 4.261 . 0 0 "[ . 1 . 2]" 1
154 1 28 GLN H 1 29 LYS H 5.000 . 5.000 4.008 1.962 4.571 . 0 0 "[ . 1 . 2]" 1
155 1 29 LYS H 1 29 LYS QG 3.400 . 4.400 3.164 2.211 4.036 . 0 0 "[ . 1 . 2]" 1
156 1 28 GLN QB 1 29 LYS H 3.400 . 4.400 2.643 2.422 3.122 . 0 0 "[ . 1 . 2]" 1
157 1 29 LYS H 1 29 LYS QB 3.400 . 4.400 2.725 2.361 3.346 . 0 0 "[ . 1 . 2]" 1
158 1 29 LYS H 1 30 SER H 5.000 . 5.000 2.305 1.960 2.744 . 0 0 "[ . 1 . 2]" 1
159 1 28 GLN HA 1 29 LYS H 3.400 . 3.400 2.515 2.142 3.522 0.122 17 0 "[ . 1 . 2]" 1
160 1 9 CYS QB 1 30 SER H 5.000 . 6.000 5.367 5.298 5.449 . 0 0 "[ . 1 . 2]" 1
161 1 28 GLN QG 1 30 SER H 5.000 . 6.000 4.391 4.192 4.727 . 0 0 "[ . 1 . 2]" 1
162 1 10 THR HG1 1 30 SER H 5.000 . 6.000 4.165 3.737 4.396 . 0 0 "[ . 1 . 2]" 1
163 1 30 SER H 1 31 GLY H 5.000 . 5.000 3.263 2.584 3.511 . 0 0 "[ . 1 . 2]" 1
164 1 28 GLN HA 1 30 SER H 5.000 . 5.000 3.890 3.535 4.253 . 0 0 "[ . 1 . 2]" 1
165 1 23 LEU QB 1 30 SER H 5.000 . 6.000 5.393 5.359 5.438 . 0 0 "[ . 1 . 2]" 1
166 1 29 LYS HA 1 30 SER H 3.400 . 3.400 3.136 2.800 3.271 . 0 0 "[ . 1 . 2]" 1
167 1 30 SER H 1 30 SER QB 3.400 . 4.400 3.208 2.902 3.377 . 0 0 "[ . 1 . 2]" 1
168 1 28 GLN QB 1 30 SER H 5.000 . 6.000 2.454 2.332 2.662 . 0 0 "[ . 1 . 2]" 1
169 1 24 ARG QB 1 31 GLY H 5.000 . 6.000 5.234 5.180 5.327 . 0 0 "[ . 1 . 2]" 1
170 1 24 ARG QG 1 31 GLY H 5.000 . 6.000 4.672 4.565 4.846 . 0 0 "[ . 1 . 2]" 1
171 1 9 CYS QB 1 31 GLY H 5.000 . 6.000 2.707 2.462 3.357 . 0 0 "[ . 1 . 2]" 1
172 1 31 GLY H 1 32 THR H 5.000 . 5.000 4.417 4.260 4.575 . 0 0 "[ . 1 . 2]" 1
173 1 10 THR HG1 1 31 GLY H 5.000 . 6.000 3.628 3.344 3.882 . 0 0 "[ . 1 . 2]" 1
174 1 30 SER HA 1 31 GLY H 3.400 . 3.400 2.282 2.204 2.637 . 0 0 "[ . 1 . 2]" 1
175 1 32 THR H 1 33 CYS H 5.000 . 5.000 4.068 3.888 4.289 . 0 0 "[ . 1 . 2]" 1
176 1 23 LEU QB 1 32 THR H 5.000 . 6.000 1.331 1.154 1.490 0.446 17 0 "[ . 1 . 2]" 1
177 1 32 THR H 1 32 THR HG1 5.000 3.200 6.000 2.628 2.565 3.079 0.635 14 18 "[**-** ***1***+******]" 1
178 1 31 GLY QA 1 32 THR H 3.400 . 4.400 2.292 2.237 2.344 . 0 0 "[ . 1 . 2]" 1
179 1 7 ALA HA 1 33 CYS H 5.000 . 5.000 4.639 4.227 4.829 . 0 0 "[ . 1 . 2]" 1
180 1 23 LEU H 1 33 CYS H 5.000 . 5.000 4.417 4.233 4.613 . 0 0 "[ . 1 . 2]" 1
181 1 22 CYS HA 1 33 CYS H 5.000 . 5.000 4.077 3.789 4.396 . 0 0 "[ . 1 . 2]" 1
182 1 8 LYS HA 1 33 CYS H 5.000 . 5.000 3.815 3.596 4.465 . 0 0 "[ . 1 . 2]" 1
183 1 7 ALA MB 1 33 CYS H 5.000 . 6.000 3.094 2.984 3.360 . 0 0 "[ . 1 . 2]" 1
184 1 7 ALA H 1 33 CYS H 5.000 . 5.000 3.082 2.494 3.293 . 0 0 "[ . 1 . 2]" 1
185 1 23 LEU QB 1 33 CYS H 5.000 . 6.000 5.136 5.107 5.176 . 0 0 "[ . 1 . 2]" 1
186 1 33 CYS H 1 33 CYS QB 3.400 . 4.400 2.355 2.287 2.425 . 0 0 "[ . 1 . 2]" 1
187 1 32 THR HA 1 33 CYS H 3.400 . 3.400 2.130 2.099 2.205 . 0 0 "[ . 1 . 2]" 1
188 1 3 LYS QB 1 34 ALA H 5.000 . 6.000 5.075 4.590 5.259 . 0 0 "[ . 1 . 2]" 1
189 1 5 ASN QB 1 34 ALA H 5.000 . 6.000 5.265 5.207 5.535 . 0 0 "[ . 1 . 2]" 1
190 1 4 PRO QD 1 34 ALA H 5.000 . 6.000 5.262 5.094 5.353 . 0 0 "[ . 1 . 2]" 1
191 1 33 CYS H 1 34 ALA H 5.000 . 5.000 4.346 4.113 4.513 . 0 0 "[ . 1 . 2]" 1
192 1 34 ALA H 1 35 ASN H 5.000 . 5.000 4.143 2.252 4.417 . 0 0 "[ . 1 . 2]" 1
193 1 21 PHE QB 1 34 ALA H 5.000 . 6.000 4.330 4.249 4.636 . 0 0 "[ . 1 . 2]" 1
194 1 21 PHE QD 1 34 ALA H 5.000 . 6.000 3.279 1.783 3.645 . 0 0 "[ . 1 . 2]" 1
195 1 33 CYS QB 1 34 ALA H 3.400 . 4.400 3.810 3.640 3.901 . 0 0 "[ . 1 . 2]" 1
196 1 22 CYS HA 1 34 ALA H 5.000 . 5.000 4.479 4.294 5.004 0.004 10 0 "[ . 1 . 2]" 1
197 1 34 ALA H 1 34 ALA MB 3.400 . 4.000 2.612 2.538 2.803 . 0 0 "[ . 1 . 2]" 1
198 1 33 CYS HA 1 34 ALA H 3.400 . 3.400 2.071 2.040 2.205 . 0 0 "[ . 1 . 2]" 1
199 1 35 ASN H 1 35 ASN QD 5.000 3.200 6.000 2.790 2.468 3.920 0.732 11 11 "[** *** 1+ **-* *]" 1
200 1 5 ASN QD 1 35 ASN H 5.000 . 6.000 4.375 3.470 5.084 . 0 0 "[ . 1 . 2]" 1
201 1 35 ASN H 1 35 ASN QB 3.400 . 4.400 2.568 2.225 2.964 . 0 0 "[ . 1 . 2]" 1
202 1 34 ALA MB 1 35 ASN H 3.400 . 4.400 2.311 1.734 2.473 . 0 0 "[ . 1 . 2]" 1
203 1 34 ALA HA 1 35 ASN H 3.400 . 3.400 2.613 2.371 3.538 0.138 10 0 "[ . 1 . 2]" 1
204 1 19 SER QB 1 36 ARG H 5.000 . 6.000 5.314 4.735 5.435 . 0 0 "[ . 1 . 2]" 1
205 1 21 PHE QB 1 36 ARG H 5.000 . 6.000 4.951 4.262 5.113 . 0 0 "[ . 1 . 2]" 1
206 1 21 PHE QD 1 36 ARG H 5.000 . 6.000 3.605 3.180 4.978 . 0 0 "[ . 1 . 2]" 1
207 1 36 ARG H 1 36 ARG QG 3.400 . 4.400 3.513 1.921 4.026 . 0 0 "[ . 1 . 2]" 1
208 1 35 ASN QB 1 36 ARG H 3.400 . 4.400 2.891 2.703 3.365 . 0 0 "[ . 1 . 2]" 1
209 1 36 ARG H 1 36 ARG QB 3.400 . 4.400 2.390 2.179 2.823 . 0 0 "[ . 1 . 2]" 1
210 1 35 ASN HA 1 36 ARG H 3.400 . 3.400 2.195 2.121 2.259 . 0 0 "[ . 1 . 2]" 1
211 1 2 CYS QB 1 16 PRO QB 5.000 . 8.000 2.384 2.009 4.869 . 0 0 "[ . 1 . 2]" 1
212 1 2 CYS QB 1 17 CYS QB 5.000 . 8.000 5.574 4.761 6.165 . 0 0 "[ . 1 . 2]" 1
213 1 2 CYS QB 1 3 LYS HA 5.000 3.200 6.000 4.331 3.883 4.661 . 0 0 "[ . 1 . 2]" 1
214 1 2 CYS QB 1 16 PRO QG 5.000 3.200 8.000 3.086 2.301 5.136 0.899 15 5 "[ *. ** + - 2]" 1
215 1 2 CYS QB 1 18 CYS HA 5.000 . 6.000 4.533 3.381 5.450 . 0 0 "[ . 1 . 2]" 1
216 1 2 CYS QB 1 18 CYS QB 3.400 2.400 6.400 3.283 2.320 3.970 0.080 20 0 "[ . 1 . 2]" 1
217 1 3 LYS QG 1 4 PRO QD 5.000 3.200 6.400 4.224 3.887 4.486 . 0 0 "[ . 1 . 2]" 1
218 1 3 LYS QG 1 17 CYS HA 5.000 . 6.000 3.054 2.281 4.208 . 0 0 "[ . 1 . 2]" 1
219 1 3 LYS QG 1 17 CYS QB 5.000 . 8.000 3.863 3.099 4.882 . 0 0 "[ . 1 . 2]" 1
220 1 3 LYS HA 1 3 LYS QG 3.400 . 4.400 3.314 3.158 3.441 . 0 0 "[ . 1 . 2]" 1
221 1 3 LYS QB 1 17 CYS HA 5.000 . 6.000 1.874 1.759 2.042 . 0 0 "[ . 1 . 2]" 1
222 1 4 PRO QD 1 5 ASN H 5.000 . 6.000 1.874 1.794 2.007 . 0 0 "[ . 1 . 2]" 1
223 1 3 LYS HA 1 4 PRO QB 5.000 3.200 6.000 4.665 4.517 4.746 . 0 0 "[ . 1 . 2]" 1
224 1 3 LYS QB 1 4 PRO QD 3.400 . 6.400 2.740 2.675 2.996 . 0 0 "[ . 1 . 2]" 1
225 1 4 PRO QD 1 7 ALA MB 5.000 3.200 8.000 3.030 2.603 3.314 0.597 16 1 "[ . 1 .+ 2]" 1
226 1 3 LYS HA 1 4 PRO QD 5.000 . 6.000 1.897 1.847 1.974 . 0 0 "[ . 1 . 2]" 1
227 1 5 ASN QD 1 34 ALA MB 5.000 . 8.000 5.047 4.130 5.398 . 0 0 "[ . 1 . 2]" 1
228 1 5 ASN QB 1 34 ALA HA 5.000 . 6.000 2.775 2.633 3.106 . 0 0 "[ . 1 . 2]" 1
229 1 5 ASN HA 1 5 ASN QD 3.400 . 4.400 3.300 2.931 3.397 . 0 0 "[ . 1 . 2]" 1
230 1 5 ASN QD 1 20 ASN HA 5.000 . 6.000 5.170 4.954 5.434 . 0 0 "[ . 1 . 2]" 1
231 1 5 ASN QD 1 35 ASN HA 5.000 3.200 6.000 4.675 3.733 5.094 . 0 0 "[ . 1 . 2]" 1
232 1 5 ASN QD 1 19 SER QB 5.000 3.200 8.000 5.086 4.867 5.376 . 0 0 "[ . 1 . 2]" 1
233 1 5 ASN QD 1 34 ALA HA 5.000 3.200 6.000 3.941 3.152 4.283 0.048 10 0 "[ . 1 . 2]" 1
234 1 5 ASN HA 1 33 CYS QB 5.000 . 6.000 3.848 3.642 3.978 . 0 0 "[ . 1 . 2]" 1
235 1 7 ALA MB 1 33 CYS QB 5.000 3.200 8.000 2.377 2.038 2.736 1.162 15 19 "[*********-****+* ***]" 1
236 1 7 ALA MB 1 8 LYS HA 5.000 3.200 6.000 4.171 4.021 4.396 . 0 0 "[ . 1 . 2]" 1
237 1 8 LYS QB 1 30 SER QB 5.000 . 8.000 4.329 3.724 6.075 . 0 0 "[ . 1 . 2]" 1
238 1 7 ALA HA 1 8 LYS QB 5.000 . 6.000 4.087 3.969 4.210 . 0 0 "[ . 1 . 2]" 1
239 1 9 CYS QB 1 32 THR HA 5.000 . 6.000 3.981 2.855 4.725 . 0 0 "[ . 1 . 2]" 1
240 1 8 LYS QG 1 9 CYS QB 3.400 . 6.400 4.971 4.850 5.017 . 0 0 "[ . 1 . 2]" 1
241 1 9 CYS QB 1 30 SER HA 5.000 3.200 6.000 4.588 4.343 5.412 . 0 0 "[ . 1 . 2]" 1
242 1 10 THR HG1 1 29 LYS HA 5.000 3.200 6.000 3.584 2.808 3.906 0.392 10 0 "[ . 1 . 2]" 1
243 1 10 THR HG1 1 13 SER QB 3.400 . 6.400 2.131 1.748 3.045 . 0 0 "[ . 1 . 2]" 1
244 1 10 THR HG1 1 30 SER QB 5.000 3.200 8.000 3.522 2.865 4.419 0.335 17 0 "[ . 1 . 2]" 1
245 1 10 THR HG1 1 30 SER HA 5.000 3.200 6.000 2.651 2.271 3.370 0.929 17 14 "[***** ***1 *-**+ *2]" 1
246 1 11 GLU HA 1 24 ARG HE 5.000 . 6.000 2.927 1.696 3.269 . 0 0 "[ . 1 . 2]" 1
247 1 11 GLU HA 1 12 ILE QG 5.000 . 6.000 4.668 4.470 5.215 . 0 0 "[ . 1 . 2]" 1
248 1 11 GLU HA 1 24 ARG QG 5.000 . 6.000 3.255 2.679 3.517 . 0 0 "[ . 1 . 2]" 1
249 1 11 GLU QG 1 12 ILE MG 5.000 . 8.000 4.542 3.005 5.968 . 0 0 "[ . 1 . 2]" 1
250 1 11 GLU HA 1 12 ILE MD 5.000 3.200 6.000 4.455 3.822 4.883 . 0 0 "[ . 1 . 2]" 1
251 1 11 GLU QG 1 12 ILE MD 3.400 . 6.400 3.611 1.953 4.635 . 0 0 "[ . 1 . 2]" 1
252 1 12 ILE HB 1 14 ILE QG 5.000 3.200 8.000 7.093 6.828 7.141 . 0 0 "[ . 1 . 2]" 1
253 1 14 ILE HA 1 15 PRO QB 5.000 . 6.000 4.586 4.564 4.613 . 0 0 "[ . 1 . 2]" 1
254 1 13 SER HA 1 24 ARG QG 5.000 . 6.000 5.438 5.388 5.495 . 0 0 "[ . 1 . 2]" 1
255 1 14 ILE MD 1 15 PRO QG 3.400 . 6.400 4.568 4.541 4.583 . 0 0 "[ . 1 . 2]" 1
256 1 9 CYS QB 1 14 ILE QG 5.000 . 8.000 5.560 5.344 5.964 . 0 0 "[ . 1 . 2]" 1
257 1 14 ILE HA 1 14 ILE QG 3.400 . 4.400 3.427 3.416 3.440 . 0 0 "[ . 1 . 2]" 1
258 1 14 ILE MD 1 16 PRO QD 5.000 3.200 8.000 4.970 4.914 5.071 . 0 0 "[ . 1 . 2]" 1
259 1 14 ILE MD 1 15 PRO HA 5.000 3.200 6.000 3.983 3.869 4.111 . 0 0 "[ . 1 . 2]" 1
260 1 14 ILE HA 1 15 PRO HA 5.000 . 5.000 4.498 4.483 4.508 . 0 0 "[ . 1 . 2]" 1
261 1 15 PRO QG 1 32 THR HA 5.000 . 6.000 4.879 4.430 5.243 . 0 0 "[ . 1 . 2]" 1
262 1 3 LYS QG 1 15 PRO QG 5.000 3.200 8.000 6.420 6.350 6.524 . 0 0 "[ . 1 . 2]" 1
263 1 3 LYS HA 1 15 PRO QG 5.000 3.200 6.000 4.747 4.591 5.161 . 0 0 "[ . 1 . 2]" 1
264 1 3 LYS H 1 16 PRO QD 5.000 . 6.000 5.071 5.047 5.098 . 0 0 "[ . 1 . 2]" 1
265 1 16 PRO QD 1 17 CYS H 5.000 . 6.000 2.066 1.935 2.140 . 0 0 "[ . 1 . 2]" 1
266 1 14 ILE HB 1 16 PRO QD 5.000 3.200 8.000 6.228 6.188 6.269 . 0 0 "[ . 1 . 2]" 1
267 1 16 PRO QB 1 16 PRO QD 3.400 2.400 6.400 2.768 2.735 2.802 . 0 0 "[ . 1 . 2]" 1
268 1 15 PRO QB 1 16 PRO QD 3.400 . 6.400 2.070 1.986 2.194 . 0 0 "[ . 1 . 2]" 1
269 1 15 PRO HA 1 16 PRO QD 5.000 . 6.000 2.393 2.287 2.461 . 0 0 "[ . 1 . 2]" 1
270 1 17 CYS QB 1 20 ASN HA 5.000 3.200 6.000 4.359 4.163 4.588 . 0 0 "[ . 1 . 2]" 1
271 1 17 CYS QB 1 33 CYS HA 5.000 3.200 6.000 4.630 4.425 4.761 . 0 0 "[ . 1 . 2]" 1
272 1 19 SER QB 1 35 ASN QD 5.000 . 8.000 5.406 4.246 6.402 . 0 0 "[ . 1 . 2]" 1
273 1 3 LYS QD 1 19 SER QB 5.000 . 8.000 3.329 2.407 4.139 . 0 0 "[ . 1 . 2]" 1
274 1 17 CYS QB 1 19 SER QB 5.000 3.200 8.000 5.434 5.174 5.593 . 0 0 "[ . 1 . 2]" 1
275 1 19 SER QB 1 35 ASN QB 5.000 3.200 8.000 5.173 4.167 6.328 . 0 0 "[ . 1 . 2]" 1
276 1 3 LYS QG 1 19 SER QB 5.000 . 8.000 3.309 2.624 4.314 . 0 0 "[ . 1 . 2]" 1
277 1 3 LYS QB 1 19 SER QB 5.000 . 8.000 4.488 4.072 4.925 . 0 0 "[ . 1 . 2]" 1
278 1 19 SER QB 1 36 ARG QB 5.000 3.200 8.000 5.900 4.238 6.364 . 0 0 "[ . 1 . 2]" 1
279 1 19 SER QB 1 35 ASN HA 5.000 3.200 6.000 5.070 4.929 5.476 . 0 0 "[ . 1 . 2]" 1
280 1 17 CYS QB 1 19 SER HA 5.000 3.200 6.000 5.341 4.978 5.448 . 0 0 "[ . 1 . 2]" 1
281 1 3 LYS QG 1 20 ASN QB 5.000 . 8.000 2.622 2.244 3.140 . 0 0 "[ . 1 . 2]" 1
282 1 20 ASN QB 1 36 ARG QB 5.000 3.200 8.000 5.497 3.876 6.213 . 0 0 "[ . 1 . 2]" 1
283 1 20 ASN QD 1 34 ALA HA 5.000 . 6.000 3.809 1.980 5.040 . 0 0 "[ . 1 . 2]" 1
284 1 5 ASN HA 1 20 ASN QB 5.000 . 6.000 4.061 3.687 4.586 . 0 0 "[ . 1 . 2]" 1
285 1 21 PHE QB 1 34 ALA MB 5.000 . 8.000 4.999 4.866 5.482 . 0 0 "[ . 1 . 2]" 1
286 1 21 PHE QB 1 35 ASN HA 5.000 . 6.000 5.201 5.064 5.241 . 0 0 "[ . 1 . 2]" 1
287 1 21 PHE QB 1 32 THR HG1 5.000 . 8.000 5.653 5.624 5.738 . 0 0 "[ . 1 . 2]" 1
288 1 20 ASN HA 1 21 PHE QD 5.000 . 6.000 4.062 3.813 4.291 . 0 0 "[ . 1 . 2]" 1
289 1 21 PHE QD 1 35 ASN H 5.000 . 6.000 4.892 2.566 5.382 . 0 0 "[ . 1 . 2]" 1
290 1 21 PHE QD 1 35 ASN HA 5.000 . 6.000 3.957 3.705 4.279 . 0 0 "[ . 1 . 2]" 1
291 1 21 PHE QD 1 23 LEU HG 5.000 . 6.000 2.360 2.203 3.718 . 0 0 "[ . 1 . 2]" 1
292 1 21 PHE QD 1 32 THR H 5.000 . 6.000 4.207 4.087 5.667 . 0 0 "[ . 1 . 2]" 1
293 1 21 PHE QD 1 23 LEU QD 5.000 3.200 8.400 3.105 2.804 3.338 0.396 10 0 "[ . 1 . 2]" 1
294 1 3 LYS QB 1 21 PHE QD 5.000 . 8.000 6.598 5.472 6.703 . 0 0 "[ . 1 . 2]" 1
295 1 21 PHE QD 1 32 THR HG1 5.000 . 8.000 3.954 3.874 4.299 . 0 0 "[ . 1 . 2]" 1
296 1 21 PHE QD 1 34 ALA MB 3.400 . 6.400 3.740 3.662 3.863 . 0 0 "[ . 1 . 2]" 1
297 1 17 CYS QB 1 21 PHE QD 5.000 3.200 8.000 5.725 4.731 6.026 . 0 0 "[ . 1 . 2]" 1
298 1 21 PHE HA 1 21 PHE QD 3.400 2.400 4.400 3.752 3.608 3.767 . 0 0 "[ . 1 . 2]" 1
299 1 22 CYS QB 1 33 CYS HA 5.000 . 6.000 4.133 3.943 4.580 . 0 0 "[ . 1 . 2]" 1
300 1 21 PHE HA 1 22 CYS QB 3.400 . 4.400 4.014 3.980 4.024 . 0 0 "[ . 1 . 2]" 1
301 1 22 CYS HA 1 23 LEU HG 5.000 3.200 5.000 4.449 4.271 4.600 . 0 0 "[ . 1 . 2]" 1
302 1 23 LEU QD 1 25 TYR HA 5.000 . 7.400 5.096 5.009 5.184 . 0 0 "[ . 1 . 2]" 1
303 1 23 LEU QD 1 25 TYR QD 5.000 . 8.400 3.059 2.167 3.626 . 0 0 "[ . 1 . 2]" 1
304 1 23 LEU HA 1 23 LEU HG 3.400 . 3.400 2.894 2.779 3.031 . 0 0 "[ . 1 . 2]" 1
305 1 23 LEU HA 1 23 LEU QD 3.400 2.400 4.400 2.104 2.021 2.149 0.379 10 0 "[ . 1 . 2]" 1
306 1 9 CYS QB 1 24 ARG HE 5.000 . 8.000 4.755 4.389 5.965 . 0 0 "[ . 1 . 2]" 1
307 1 11 GLU QB 1 24 ARG HE 5.000 3.200 8.000 4.240 3.368 4.855 . 0 0 "[ . 1 . 2]" 1
308 1 24 ARG HE 1 29 LYS HA 5.000 . 6.000 4.896 3.910 6.033 0.033 9 0 "[ . 1 . 2]" 1
309 1 15 PRO QG 1 24 ARG QB 5.000 3.200 8.000 5.972 5.687 6.193 . 0 0 "[ . 1 . 2]" 1
310 1 24 ARG QB 1 31 GLY QA 5.000 3.200 8.000 4.544 3.953 5.095 . 0 0 "[ . 1 . 2]" 1
311 1 10 THR HG1 1 24 ARG HE 5.000 3.200 8.000 5.335 5.032 5.615 . 0 0 "[ . 1 . 2]" 1
312 1 24 ARG HE 1 24 ARG QG 3.400 2.400 6.400 2.331 2.245 2.429 0.155 2 0 "[ . 1 . 2]" 1
313 1 25 TYR QB 1 28 GLN QG 5.000 3.200 8.000 2.518 2.260 2.972 0.940 4 17 "[-**+.****1******* **]" 1
314 1 25 TYR QB 1 28 GLN QB 5.000 . 8.000 2.321 2.044 2.615 . 0 0 "[ . 1 . 2]" 1
315 1 25 TYR QB 1 26 ALA MB 5.000 . 8.000 4.244 3.227 4.495 . 0 0 "[ . 1 . 2]" 1
316 1 25 TYR QD 1 26 ALA MB 3.400 . 6.400 3.571 3.043 4.660 . 0 0 "[ . 1 . 2]" 1
317 1 25 TYR HA 1 25 TYR QD 3.400 . 4.400 2.953 2.885 3.008 . 0 0 "[ . 1 . 2]" 1
318 1 26 ALA HA 1 26 ALA MB 1.800 . 2.400 2.120 2.118 2.125 . 0 0 "[ . 1 . 2]" 1
319 1 25 TYR QB 1 27 GLY QA 5.000 . 6.000 4.011 3.750 4.728 . 0 0 "[ . 1 . 2]" 1
320 1 24 ARG QB 1 28 GLN QB 5.000 3.200 8.000 5.686 4.631 6.330 . 0 0 "[ . 1 . 2]" 1
321 1 10 THR HG1 1 28 GLN QB 5.000 . 8.000 5.563 5.468 5.659 . 0 0 "[ . 1 . 2]" 1
322 1 26 ALA MB 1 28 GLN QB 5.000 3.200 8.000 5.758 5.477 5.801 . 0 0 "[ . 1 . 2]" 1
323 1 28 GLN QB 1 28 GLN QE 1.800 . 4.800 2.750 2.682 3.260 . 0 0 "[ . 1 . 2]" 1
324 1 28 GLN QB 1 30 SER QB 5.000 . 8.000 4.808 3.915 5.243 . 0 0 "[ . 1 . 2]" 1
325 1 24 ARG QG 1 31 GLY QA 5.000 3.200 8.000 4.893 4.409 5.335 . 0 0 "[ . 1 . 2]" 1
326 1 31 GLY QA 1 32 THR HA 5.000 . 6.000 3.964 3.953 3.985 . 0 0 "[ . 1 . 2]" 1
327 1 8 LYS HA 1 32 THR HG1 5.000 . 6.000 4.200 3.898 4.430 . 0 0 "[ . 1 . 2]" 1
328 1 6 GLY QA 1 32 THR HG1 5.000 . 6.000 3.225 2.990 3.343 . 0 0 "[ . 1 . 2]" 1
329 1 32 THR HA 1 32 THR HG1 3.400 2.400 4.400 2.594 2.333 2.708 0.067 6 0 "[ . 1 . 2]" 1
330 1 16 PRO QG 1 33 CYS QB 5.000 . 8.000 6.440 6.376 6.482 . 0 0 "[ . 1 . 2]" 1
331 1 21 PHE QB 1 33 CYS QB 5.000 3.200 8.000 5.980 5.787 6.193 . 0 0 "[ . 1 . 2]" 1
332 1 17 CYS QB 1 33 CYS QB 3.400 . 6.400 4.045 4.001 4.158 . 0 0 "[ . 1 . 2]" 1
333 1 23 LEU QB 1 33 CYS QB 5.000 . 8.000 5.958 5.772 6.078 . 0 0 "[ . 1 . 2]" 1
334 1 33 CYS HA 1 34 ALA MB 5.000 . 6.000 3.931 3.875 4.004 . 0 0 "[ . 1 . 2]" 1
335 1 4 PRO QD 1 34 ALA MB 5.000 3.200 8.000 5.779 5.717 5.864 . 0 0 "[ . 1 . 2]" 1
336 1 23 LEU QB 1 34 ALA MB 5.000 3.200 8.000 5.595 5.439 5.709 . 0 0 "[ . 1 . 2]" 1
337 1 23 LEU QD 1 34 ALA MB 5.000 3.200 8.400 4.138 4.041 4.240 . 0 0 "[ . 1 . 2]" 1
338 1 23 LEU HG 1 34 ALA MB 5.000 . 6.000 4.907 4.844 5.010 . 0 0 "[ . 1 . 2]" 1
339 1 34 ALA HA 1 34 ALA MB 1.800 . 2.400 2.129 2.107 2.135 . 0 0 "[ . 1 . 2]" 1
340 1 34 ALA MB 1 35 ASN QB 3.400 . 6.400 4.110 3.169 4.675 . 0 0 "[ . 1 . 2]" 1
341 1 34 ALA HA 1 35 ASN QD 3.400 . 4.400 3.825 3.488 3.990 . 0 0 "[ . 1 . 2]" 1
342 1 34 ALA HA 1 35 ASN QB 5.000 . 6.000 4.539 4.431 4.756 . 0 0 "[ . 1 . 2]" 1
343 1 5 ASN QD 1 35 ASN QD 5.000 . 8.000 2.238 1.619 3.041 . 0 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 10
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 46.570
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0554
_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 7 ALA 2.299 0.156 15 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 0.030 0.017 2 0 "[ . 1 . 2]"
1 13 SER 0.030 0.017 2 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 2.299 0.156 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 10 THR O 1 13 SER H 2.200 . 2.400 2.193 1.886 2.417 0.017 2 0 "[ . 1 . 2]" 2
2 1 10 THR O 1 13 SER N 3.300 2.500 3.500 3.001 2.802 3.149 . 0 0 "[ . 1 . 2]" 2
3 1 7 ALA H 1 33 CYS O 2.200 . 2.700 2.693 2.627 2.758 0.058 15 0 "[ . 1 . 2]" 2
4 1 7 ALA N 1 33 CYS O 3.300 2.500 3.500 3.604 3.528 3.656 0.156 15 0 "[ . 1 . 2]" 2
5 1 7 ALA O 1 33 CYS H 2.200 . 2.400 2.169 1.655 2.421 0.021 10 0 "[ . 1 . 2]" 2
6 1 7 ALA O 1 33 CYS N 3.300 2.500 3.500 2.964 2.582 3.271 . 0 0 "[ . 1 . 2]" 2
7 1 9 CYS O 1 31 GLY H 2.200 . 2.400 1.809 1.656 2.079 . 0 0 "[ . 1 . 2]" 2
8 1 9 CYS O 1 31 GLY N 3.300 2.500 3.500 2.680 2.600 2.768 . 0 0 "[ . 1 . 2]" 2
9 1 9 CYS H 1 31 GLY O 2.200 . 2.400 2.078 1.884 2.371 . 0 0 "[ . 1 . 2]" 2
10 1 9 CYS N 1 31 GLY O 3.300 2.500 3.500 2.991 2.773 3.217 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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