NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383870 |
1k64   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k64
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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 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 4 CYS SG 1 10 CYS SG . . 2.500 2.014 1.996 2.035 . 0 0 "[ . 1 . 2]" 1
2 1 4 CYS CB 1 10 CYS SG . 2.500 3.500 2.879 2.806 2.991 . 0 0 "[ . 1 . 2]" 1
3 1 4 CYS SG 1 10 CYS CB . 2.500 3.500 3.047 2.986 3.108 . 0 0 "[ . 1 . 2]" 1
4 1 5 CYS SG 1 18 CYS SG . . 2.500 2.032 2.006 2.046 . 0 0 "[ . 1 . 2]" 1
5 1 5 CYS CB 1 18 CYS SG . 2.500 3.500 3.012 2.911 3.104 . 0 0 "[ . 1 . 2]" 1
6 1 5 CYS SG 1 18 CYS CB . 2.500 3.500 3.031 2.965 3.133 . 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 164
_Distance_constraint_stats_list.Viol_count 1116
_Distance_constraint_stats_list.Viol_total 8533.580
_Distance_constraint_stats_list.Viol_max 3.241
_Distance_constraint_stats_list.Viol_rms 0.3508
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1301
_Distance_constraint_stats_list.Viol_average_violations_only 0.3823
_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 1 ARG 5.723 0.641 10 2 "[ . + . - 2]"
1 2 ASP 94.221 3.241 16 20 [**********-****+****]
1 3 HYP 92.906 3.241 16 20 [***************+****]
1 4 CYS 23.936 0.808 16 13 "[ **** * 1*** -+ ***]"
1 5 CYS 21.990 0.808 16 13 "[ **** * 1*** *+ *-*]"
1 6 TYR 36.892 0.859 12 16 "[* ****** 1*+**** *-*]"
1 7 HIS 14.522 0.326 18 0 "[ . 1 . 2]"
1 8 PRO 31.335 0.490 5 0 "[ . 1 . 2]"
1 9 THR 10.324 0.412 1 0 "[ . 1 . 2]"
1 10 CYS 37.124 1.719 14 14 "[ **.*** 1***+-****2]"
1 11 ASN 92.775 2.143 12 20 [***********+***-****]
1 12 MET 62.869 2.143 12 20 [***********+**-*****]
1 13 SER 0.984 0.067 6 0 "[ . 1 . 2]"
1 14 ASN 27.378 1.245 18 20 [************-****+**]
1 15 PRO 35.137 1.245 18 20 [*************-***+**]
1 16 GLN 20.124 0.603 8 4 "[ . + 1 ** - 2]"
1 17 ILE 76.069 1.383 8 20 [*******+*******-****]
1 18 CYS 46.500 1.383 8 19 "[*******+*** ***-****]"
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 ARG HA 1 1 ARG QB . . 2.801 2.431 2.275 2.589 . 0 0 "[ . 1 . 2]" 2
2 1 1 ARG HA 1 1 ARG QG . . 2.868 2.916 2.399 3.288 0.420 10 0 "[ . 1 . 2]" 2
3 1 1 ARG QB 1 1 ARG QG . . 2.132 1.974 1.888 2.039 . 0 0 "[ . 1 . 2]" 2
4 1 1 ARG QB 1 1 ARG HD3 . . 2.951 2.667 2.273 3.592 0.641 10 2 "[ . + . - 2]" 2
5 1 1 ARG QB 1 1 ARG HD2 . . 3.779 3.039 2.286 3.495 . 0 0 "[ . 1 . 2]" 2
6 1 1 ARG HE 1 1 ARG QG . . 3.661 2.536 2.133 2.995 . 0 0 "[ . 1 . 2]" 2
7 1 1 ARG HD3 1 1 ARG HE . . 3.016 2.635 2.250 3.020 0.004 18 0 "[ . 1 . 2]" 2
8 1 1 ARG HA 1 2 ASP H . . 2.380 2.380 2.157 2.472 0.092 17 0 "[ . 1 . 2]" 2
9 1 1 ARG QB 1 2 ASP H . . 3.952 3.251 2.062 3.977 0.025 13 0 "[ . 1 . 2]" 2
10 1 1 ARG QG 1 2 ASP H . . 3.970 2.670 2.074 4.087 0.117 10 0 "[ . 1 . 2]" 2
11 1 2 ASP H 1 2 ASP QB . . 2.162 2.330 2.138 2.701 0.539 4 2 "[ +. 1- . 2]" 2
12 1 2 ASP HA 1 2 ASP QB . . 2.621 2.310 2.150 2.381 . 0 0 "[ . 1 . 2]" 2
13 1 3 HYP HA 1 3 HYP HB2 . . 3.932 2.656 2.257 3.031 . 0 0 "[ . 1 . 2]" 2
14 1 3 HYP HB2 1 3 HYP HG . . 2.694 2.576 2.369 3.027 0.333 16 0 "[ . 1 . 2]" 2
15 1 2 ASP HA 1 3 HYP HD1 . . 2.582 4.671 3.947 5.823 3.241 16 20 [**********-****+****] 2
16 1 2 ASP QB 1 3 HYP HD1 . . 3.760 6.100 5.254 6.978 3.218 6 20 [*****+****-*********] 2
17 1 3 HYP HD1 1 3 HYP HG . . 3.268 2.477 2.331 2.880 . 0 0 "[ . 1 . 2]" 2
18 1 2 ASP QB 1 4 CYS H . . 3.554 3.549 3.257 3.803 0.249 15 0 "[ . 1 . 2]" 2
19 1 3 HYP HA 1 4 CYS H . . 3.720 3.594 3.483 3.660 . 0 0 "[ . 1 . 2]" 2
20 1 3 HYP HB2 1 4 CYS H . . 3.686 3.468 2.562 4.299 0.613 16 1 "[ . 1 .+ 2]" 2
21 1 4 CYS H 1 4 CYS QB . . 2.494 2.237 2.062 2.474 . 0 0 "[ . 1 . 2]" 2
22 1 4 CYS HA 1 4 CYS QB . . 2.295 2.272 2.133 2.468 0.173 9 0 "[ . 1 . 2]" 2
23 1 2 ASP QB 1 5 CYS H . . 3.089 3.037 2.836 3.114 0.025 17 0 "[ . 1 . 2]" 2
24 1 4 CYS H 1 5 CYS H . . 2.873 2.744 2.546 2.915 0.042 10 0 "[ . 1 . 2]" 2
25 1 4 CYS HA 1 5 CYS H . . 3.861 3.572 3.532 3.634 . 0 0 "[ . 1 . 2]" 2
26 1 4 CYS QB 1 5 CYS H . . 2.964 3.479 3.062 3.772 0.808 16 13 "[ **** * 1-** *+ ***]" 2
27 1 5 CYS H 1 5 CYS HA . . 3.087 2.856 2.768 2.908 . 0 0 "[ . 1 . 2]" 2
28 1 5 CYS H 1 5 CYS QB . . 2.519 2.347 2.120 2.830 0.311 8 0 "[ . 1 . 2]" 2
29 1 5 CYS HA 1 5 CYS QB . . 2.491 2.039 1.798 2.329 . 0 0 "[ . 1 . 2]" 2
30 1 1 ARG QG 1 5 CYS QB . . 3.093 2.409 2.131 2.707 . 0 0 "[ . 1 . 2]" 2
31 1 5 CYS H 1 6 TYR H . . 2.246 2.722 2.618 2.951 0.705 15 5 "[ *. 1* * + -2]" 2
32 1 5 CYS HA 1 6 TYR H . . 3.520 3.537 3.493 3.581 0.061 13 0 "[ . 1 . 2]" 2
33 1 5 CYS QB 1 6 TYR H . . 4.148 3.068 2.627 3.443 . 0 0 "[ . 1 . 2]" 2
34 1 6 TYR H 1 6 TYR HA . . 3.095 2.964 2.949 2.976 . 0 0 "[ . 1 . 2]" 2
35 1 6 TYR H 1 6 TYR QB . . 2.395 2.431 2.371 2.515 0.120 2 0 "[ . 1 . 2]" 2
36 1 6 TYR HA 1 6 TYR QB . . 2.453 2.344 2.316 2.370 . 0 0 "[ . 1 . 2]" 2
37 1 3 HYP HA 1 6 TYR QD . . 4.276 2.453 2.170 3.469 . 0 0 "[ . 1 . 2]" 2
38 1 6 TYR H 1 6 TYR QD . . 2.427 3.089 2.671 3.286 0.859 12 16 "[* ***-** 1*+**** ***]" 2
39 1 6 TYR HA 1 6 TYR QD . . 4.055 2.312 2.178 2.623 . 0 0 "[ . 1 . 2]" 2
40 1 6 TYR QB 1 6 TYR QD . . 2.043 2.215 2.143 2.292 0.249 13 0 "[ . 1 . 2]" 2
41 1 1 ARG QB 1 6 TYR QE . . 3.342 2.525 2.257 3.179 . 0 0 "[ . 1 . 2]" 2
42 1 1 ARG QG 1 6 TYR QE . . 3.445 2.943 2.455 3.476 0.031 6 0 "[ . 1 . 2]" 2
43 1 3 HYP HA 1 6 TYR QE . . 5.893 3.365 2.553 4.260 . 0 0 "[ . 1 . 2]" 2
44 1 5 CYS HA 1 7 HIS H . . 4.347 3.650 3.458 3.893 . 0 0 "[ . 1 . 2]" 2
45 1 6 TYR H 1 7 HIS H . . 2.508 2.632 2.553 2.703 0.195 13 0 "[ . 1 . 2]" 2
46 1 6 TYR HA 1 7 HIS H . 3.000 3.500 3.230 3.119 3.346 . 0 0 "[ . 1 . 2]" 2
47 1 6 TYR QB 1 7 HIS H . . 3.285 3.537 3.418 3.611 0.326 18 0 "[ . 1 . 2]" 2
48 1 7 HIS H 1 7 HIS QB . . 3.060 2.643 2.618 2.676 . 0 0 "[ . 1 . 2]" 2
49 1 4 CYS HA 1 7 HIS HD2 . . 3.579 2.689 2.412 3.173 . 0 0 "[ . 1 . 2]" 2
50 1 6 TYR QB 1 7 HIS HD2 . . 4.571 4.574 4.235 4.858 0.287 13 0 "[ . 1 . 2]" 2
51 1 7 HIS QB 1 7 HIS HD2 . . 3.600 2.632 2.602 2.657 . 0 0 "[ . 1 . 2]" 2
52 1 8 PRO HA 1 8 PRO QB . . 2.122 2.283 2.272 2.299 0.177 9 0 "[ . 1 . 2]" 2
53 1 8 PRO QB 1 8 PRO HG3 . . 2.212 2.309 2.294 2.343 0.131 9 0 "[ . 1 . 2]" 2
54 1 7 HIS HA 1 8 PRO HD2 . . 2.509 2.377 2.313 2.470 . 0 0 "[ . 1 . 2]" 2
55 1 7 HIS QB 1 8 PRO HD2 . . 4.279 3.917 3.755 4.044 . 0 0 "[ . 1 . 2]" 2
56 1 8 PRO QB 1 8 PRO HD2 . . 3.647 2.861 2.806 2.916 . 0 0 "[ . 1 . 2]" 2
57 1 8 PRO HD2 1 8 PRO HG3 . . 2.511 2.994 2.989 3.001 0.490 5 0 "[ . 1 . 2]" 2
58 1 8 PRO HD2 1 8 PRO HG2 . . 2.381 2.346 2.338 2.353 . 0 0 "[ . 1 . 2]" 2
59 1 7 HIS HA 1 8 PRO HD3 . . 2.571 2.381 2.311 2.472 . 0 0 "[ . 1 . 2]" 2
60 1 7 HIS QB 1 8 PRO HD3 . . 3.982 4.236 4.194 4.298 0.316 17 0 "[ . 1 . 2]" 2
61 1 8 PRO HD3 1 8 PRO HG3 . . 2.507 2.315 2.293 2.337 . 0 0 "[ . 1 . 2]" 2
62 1 8 PRO HD3 1 8 PRO HG2 . . 2.461 2.752 2.738 2.772 0.311 10 0 "[ . 1 . 2]" 2
63 1 8 PRO HA 1 9 THR H . 3.000 3.500 3.568 3.548 3.598 0.098 14 0 "[ . 1 . 2]" 2
64 1 8 PRO QB 1 9 THR H . . 6.509 2.308 2.043 2.553 . 0 0 "[ . 1 . 2]" 2
65 1 8 PRO QB 1 9 THR HA . . 3.709 3.920 3.845 4.024 0.315 18 0 "[ . 1 . 2]" 2
66 1 9 THR H 1 9 THR HA . . 3.081 2.683 2.617 2.794 . 0 0 "[ . 1 . 2]" 2
67 1 9 THR H 1 9 THR HB . . 3.279 2.654 2.407 2.757 . 0 0 "[ . 1 . 2]" 2
68 1 9 THR H 1 9 THR MG . . 3.605 3.348 2.259 3.639 0.034 6 0 "[ . 1 . 2]" 2
69 1 9 THR HA 1 9 THR MG . . 2.837 2.517 2.311 3.249 0.412 1 0 "[ . 1 . 2]" 2
70 1 7 HIS QB 1 10 CYS H . . 3.674 3.336 3.234 3.368 . 0 0 "[ . 1 . 2]" 2
71 1 9 THR H 1 10 CYS H . . 2.914 3.029 2.890 3.177 0.263 3 0 "[ . 1 . 2]" 2
72 1 9 THR HA 1 10 CYS H . . 3.656 3.566 3.498 3.618 . 0 0 "[ . 1 . 2]" 2
73 1 4 CYS QB 1 10 CYS HA . . 3.062 3.427 3.247 3.584 0.522 6 2 "[ .+ 1 - 2]" 2
74 1 9 THR MG 1 10 CYS HA . . 4.000 3.888 3.351 4.235 0.235 5 0 "[ . 1 . 2]" 2
75 1 10 CYS H 1 10 CYS HA . . 3.089 2.854 2.776 2.926 . 0 0 "[ . 1 . 2]" 2
76 1 4 CYS QB 1 10 CYS QB . . 2.868 1.957 1.899 2.082 . 0 0 "[ . 1 . 2]" 2
77 1 10 CYS H 1 10 CYS QB . . 2.655 2.130 1.955 2.262 . 0 0 "[ . 1 . 2]" 2
78 1 4 CYS HA 1 10 CYS QB . . 3.516 2.678 2.140 3.169 . 0 0 "[ . 1 . 2]" 2
79 1 10 CYS HA 1 10 CYS QB . . 2.088 2.320 2.153 2.474 0.386 9 0 "[ . 1 . 2]" 2
80 1 7 HIS H 1 11 ASN H . . 6.124 4.601 4.002 4.895 . 0 0 "[ . 1 . 2]" 2
81 1 7 HIS QB 1 11 ASN H . . 5.899 4.720 4.071 5.118 . 0 0 "[ . 1 . 2]" 2
82 1 10 CYS H 1 11 ASN H . . 2.144 2.657 2.480 2.822 0.678 8 11 "[ **.**+ 1 ***-** 2]" 2
83 1 10 CYS QB 1 11 ASN H . . 4.090 2.317 2.060 2.677 . 0 0 "[ . 1 . 2]" 2
84 1 11 ASN H 1 11 ASN HA . . 2.624 2.827 2.793 2.860 0.236 2 0 "[ . 1 . 2]" 2
85 1 5 CYS HA 1 11 ASN QB . . 2.288 2.095 1.995 2.222 . 0 0 "[ . 1 . 2]" 2
86 1 11 ASN H 1 11 ASN QB . . 2.330 2.389 1.921 2.654 0.324 7 0 "[ . 1 . 2]" 2
87 1 11 ASN HA 1 11 ASN QB . . 2.172 2.155 2.079 2.543 0.371 15 0 "[ . 1 . 2]" 2
88 1 5 CYS HA 1 11 ASN QD . . 3.149 2.001 1.691 2.442 . 0 0 "[ . 1 . 2]" 2
89 1 5 CYS QB 1 11 ASN QD . . 3.139 3.003 2.615 3.230 0.091 10 0 "[ . 1 . 2]" 2
90 1 10 CYS QB 1 11 ASN QD . . 3.205 3.708 2.324 4.924 1.719 14 11 "[ -*.*** 1***+. **2]" 2
91 1 11 ASN QB 1 11 ASN QD . . 2.477 2.056 1.955 2.138 . 0 0 "[ . 1 . 2]" 2
92 1 9 THR HA 1 12 MET H . . 4.195 3.856 3.331 4.216 0.021 18 0 "[ . 1 . 2]" 2
93 1 11 ASN H 1 12 MET H . . 2.917 2.318 2.239 2.428 . 0 0 "[ . 1 . 2]" 2
94 1 11 ASN HA 1 12 MET H . . 3.322 3.386 3.358 3.408 0.086 11 0 "[ . 1 . 2]" 2
95 1 11 ASN QB 1 12 MET H . . 2.450 3.483 2.911 3.731 1.281 2 19 "[*+******** ***-*****]" 2
96 1 11 ASN QB 1 12 MET HA . . 5.020 4.882 4.630 5.133 0.113 3 0 "[ . 1 . 2]" 2
97 1 12 MET H 1 12 MET HA . . 3.094 2.894 2.853 2.924 . 0 0 "[ . 1 . 2]" 2
98 1 9 THR HA 1 12 MET QB . . 4.025 2.886 2.270 3.662 . 0 0 "[ . 1 . 2]" 2
99 1 12 MET H 1 12 MET QB . . 2.801 2.445 2.329 2.601 . 0 0 "[ . 1 . 2]" 2
100 1 9 THR HA 1 12 MET QG . . 4.964 3.438 1.993 4.302 . 0 0 "[ . 1 . 2]" 2
101 1 11 ASN HA 1 12 MET QG . . 3.067 5.060 4.700 5.210 2.143 12 20 [***********+*******-] 2
102 1 12 MET H 1 12 MET QG . . 3.480 2.244 2.082 2.478 . 0 0 "[ . 1 . 2]" 2
103 1 12 MET HA 1 12 MET QG . . 3.669 2.499 2.192 3.474 . 0 0 "[ . 1 . 2]" 2
104 1 12 MET H 1 13 SER H . . 3.065 2.580 2.489 2.656 . 0 0 "[ . 1 . 2]" 2
105 1 12 MET HA 1 13 SER H . . 3.498 3.532 3.514 3.554 0.056 15 0 "[ . 1 . 2]" 2
106 1 12 MET QB 1 13 SER H . . 5.535 2.695 2.405 3.494 . 0 0 "[ . 1 . 2]" 2
107 1 10 CYS HA 1 13 SER QB . . 3.645 3.092 2.862 3.472 . 0 0 "[ . 1 . 2]" 2
108 1 12 MET QG 1 13 SER QB . . 5.871 5.097 2.657 5.862 . 0 0 "[ . 1 . 2]" 2
109 1 13 SER H 1 13 SER QB . . 3.462 2.349 2.135 2.461 . 0 0 "[ . 1 . 2]" 2
110 1 13 SER HA 1 13 SER QB . . 2.643 2.417 2.352 2.568 . 0 0 "[ . 1 . 2]" 2
111 1 12 MET HA 1 14 ASN H . . 4.749 3.747 3.494 4.296 . 0 0 "[ . 1 . 2]" 2
112 1 13 SER HA 1 14 ASN H . . 3.500 3.342 3.227 3.530 0.030 2 0 "[ . 1 . 2]" 2
113 1 13 SER QB 1 14 ASN H . . 3.659 3.538 2.787 3.726 0.067 6 0 "[ . 1 . 2]" 2
114 1 14 ASN H 1 14 ASN QB . . 2.985 2.966 2.621 3.092 0.107 16 0 "[ . 1 . 2]" 2
115 1 14 ASN HA 1 14 ASN QB . . 2.622 2.415 2.300 2.457 . 0 0 "[ . 1 . 2]" 2
116 1 13 SER QB 1 14 ASN HD21 . . 3.523 2.607 2.210 3.373 . 0 0 "[ . 1 . 2]" 2
117 1 14 ASN H 1 14 ASN HD21 . . 4.518 3.583 2.761 3.904 . 0 0 "[ . 1 . 2]" 2
118 1 13 SER QB 1 14 ASN HD22 . . 4.252 3.160 2.604 3.679 . 0 0 "[ . 1 . 2]" 2
119 1 14 ASN QB 1 14 ASN HD22 . . 3.178 3.367 3.312 3.512 0.334 11 0 "[ . 1 . 2]" 2
120 1 14 ASN QB 1 15 PRO HA . . 3.551 4.668 4.507 4.796 1.245 18 20 [************-****+**] 2
121 1 15 PRO HA 1 15 PRO QB . . 2.221 2.286 2.189 2.326 0.105 7 0 "[ . 1 . 2]" 2
122 1 14 ASN H 1 15 PRO QD . . 3.206 2.368 2.107 3.152 . 0 0 "[ . 1 . 2]" 2
123 1 14 ASN HA 1 15 PRO QD . . 2.225 2.110 2.001 2.225 . 0 0 "[ . 1 . 2]" 2
124 1 15 PRO QB 1 15 PRO QD . . 2.895 2.732 2.651 2.805 . 0 0 "[ . 1 . 2]" 2
125 1 15 PRO QD 1 15 PRO HG2 . . 2.585 2.261 2.238 2.283 . 0 0 "[ . 1 . 2]" 2
126 1 15 PRO QD 1 15 PRO HG3 . . 2.190 2.282 2.219 2.330 0.140 11 0 "[ . 1 . 2]" 2
127 1 15 PRO HA 1 15 PRO QD . . 4.097 3.295 3.235 3.360 . 0 0 "[ . 1 . 2]" 2
128 1 15 PRO QB 1 16 GLN H . . 3.308 2.662 2.360 3.351 0.043 14 0 "[ . 1 . 2]" 2
129 1 15 PRO QD 1 16 GLN H . . 4.919 2.754 2.565 2.954 . 0 0 "[ . 1 . 2]" 2
130 1 15 PRO HA 1 16 GLN H . 3.000 3.500 3.516 3.496 3.551 0.051 4 0 "[ . 1 . 2]" 2
131 1 15 PRO HA 1 16 GLN HA . . 4.764 4.968 4.808 5.163 0.399 18 0 "[ . 1 . 2]" 2
132 1 15 PRO QB 1 16 GLN HA . . 3.615 3.844 3.560 4.218 0.603 8 3 "[ . + 1 -* 2]" 2
133 1 16 GLN H 1 16 GLN QB . . 2.341 2.355 2.184 2.436 0.095 17 0 "[ . 1 . 2]" 2
134 1 16 GLN HA 1 16 GLN QB . . 2.349 2.176 2.135 2.322 . 0 0 "[ . 1 . 2]" 2
135 1 16 GLN HA 1 16 GLN QG . . 3.151 3.304 2.487 3.488 0.337 10 0 "[ . 1 . 2]" 2
136 1 16 GLN HE21 1 16 GLN QG . . 3.019 2.384 2.277 2.949 . 0 0 "[ . 1 . 2]" 2
137 1 14 ASN QB 1 17 ILE H . . 3.591 3.087 2.746 3.210 . 0 0 "[ . 1 . 2]" 2
138 1 16 GLN H 1 17 ILE H . . 2.879 3.107 2.892 3.389 0.510 18 1 "[ . 1 . + 2]" 2
139 1 16 GLN HA 1 17 ILE H . . 3.432 3.507 3.474 3.546 0.114 18 0 "[ . 1 . 2]" 2
140 1 16 GLN QB 1 17 ILE H . . 4.659 3.484 2.332 3.773 . 0 0 "[ . 1 . 2]" 2
141 1 17 ILE H 1 17 ILE HA . . 3.059 2.956 2.935 2.982 . 0 0 "[ . 1 . 2]" 2
142 1 17 ILE H 1 17 ILE HB . . 2.694 3.521 2.860 3.690 0.996 17 18 "[******* ******.*+**-]" 2
143 1 17 ILE HA 1 17 ILE HB . . 2.602 2.662 2.544 2.984 0.382 8 0 "[ . 1 . 2]" 2
144 1 2 ASP QB 1 17 ILE MG . . 3.472 2.257 2.099 2.363 . 0 0 "[ . 1 . 2]" 2
145 1 16 GLN QG 1 17 ILE MG . . 6.176 2.859 2.250 4.259 . 0 0 "[ . 1 . 2]" 2
146 1 17 ILE H 1 17 ILE MG . . 4.567 3.218 2.813 3.884 . 0 0 "[ . 1 . 2]" 2
147 1 16 GLN HE21 1 17 ILE QG . . 7.285 4.210 3.595 5.165 . 0 0 "[ . 1 . 2]" 2
148 1 17 ILE H 1 17 ILE QG . . 2.713 1.966 1.827 2.230 . 0 0 "[ . 1 . 2]" 2
149 1 17 ILE HA 1 17 ILE QG . . 2.706 3.223 2.726 3.487 0.781 11 16 "[****.** **+-**.****2]" 2
150 1 2 ASP QB 1 17 ILE MD . . 4.772 2.559 2.024 3.461 . 0 0 "[ . 1 . 2]" 2
151 1 14 ASN HD22 1 17 ILE MD . . 5.221 4.718 4.134 5.049 . 0 0 "[ . 1 . 2]" 2
152 1 16 GLN QG 1 17 ILE MD . . 4.523 3.830 2.769 4.538 0.015 10 0 "[ . 1 . 2]" 2
153 1 17 ILE HA 1 17 ILE MD . . 3.738 4.072 3.567 4.214 0.476 17 0 "[ . 1 . 2]" 2
154 1 17 ILE HB 1 17 ILE MD . . 2.976 2.425 2.271 3.187 0.211 11 0 "[ . 1 . 2]" 2
155 1 15 PRO HA 1 18 CYS H . . 3.692 3.683 3.353 3.742 0.050 10 0 "[ . 1 . 2]" 2
156 1 17 ILE HA 1 18 CYS H . . 2.996 3.288 3.254 3.326 0.330 5 0 "[ . 1 . 2]" 2
157 1 17 ILE HB 1 18 CYS H . . 3.041 3.234 2.247 3.778 0.737 10 7 "[** . - *+ * .* 2]" 2
158 1 5 CYS QB 1 18 CYS QB . . 3.178 2.140 1.893 2.887 . 0 0 "[ . 1 . 2]" 2
159 1 18 CYS H 1 18 CYS QB . . 1.999 2.559 2.390 2.812 0.813 13 12 "[* *-** 1* +*. ****]" 2
160 1 5 CYS HA 1 18 CYS QB . . 2.862 2.784 2.056 3.010 0.148 20 0 "[ . 1 . 2]" 2
161 1 17 ILE HB 1 18 CYS QB . . 2.532 2.892 2.224 3.543 1.011 2 8 "[ +* . *** * .* - 2]" 2
162 1 17 ILE MG 1 18 CYS QB . . 3.959 4.156 3.343 4.552 0.593 2 5 "[ +* . ** .- 2]" 2
163 1 17 ILE QG 1 18 CYS QB . . 2.421 2.518 2.096 3.804 1.383 8 4 "[ * + 1 * -]" 2
164 1 17 ILE MD 1 18 CYS QB . . 3.073 3.137 2.768 4.004 0.931 11 6 "[ * - 1+ * * *]" 2
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