NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392008 |
1pqr   |
5869 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pqr
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 9
_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 2 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS SG 1 16 CYS SG . . 2.300 1.992 1.967 2.004 . 0 0 "[ . 1 . ]" 1
2 1 2 CYS CB 1 16 CYS SG . 2.500 3.600 3.026 2.925 3.102 . 0 0 "[ . 1 . ]" 1
3 1 2 CYS SG 1 16 CYS CB . 2.500 3.600 3.070 3.004 3.122 . 0 0 "[ . 1 . ]" 1
4 1 3 CYS SG 1 11 CYS SG . . 2.300 2.000 1.972 2.023 . 0 0 "[ . 1 . ]" 1
5 1 3 CYS CB 1 11 CYS SG . 2.500 3.600 3.092 2.952 3.190 . 0 0 "[ . 1 . ]" 1
6 1 3 CYS SG 1 11 CYS CB . 2.500 3.600 3.067 2.997 3.139 . 0 0 "[ . 1 . ]" 1
7 1 14 CYS SG 1 24 CYS SG . . 2.300 1.984 1.971 1.993 . 0 0 "[ . 1 . ]" 1
8 1 14 CYS CB 1 24 CYS SG . 2.500 3.600 2.992 2.912 3.070 . 0 0 "[ . 1 . ]" 1
9 1 14 CYS SG 1 24 CYS CB . 2.500 3.600 2.988 2.905 3.049 . 0 0 "[ . 1 . ]" 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 214
_Distance_constraint_stats_list.Viol_count 826
_Distance_constraint_stats_list.Viol_total 6197.992
_Distance_constraint_stats_list.Viol_max 3.346
_Distance_constraint_stats_list.Viol_rms 0.3209
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0894
_Distance_constraint_stats_list.Viol_average_violations_only 0.4169
_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 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 2 CYS 2.879 0.557 16 1 "[ . 1 .+ ]"
1 3 CYS 10.110 0.593 17 7 "[** *.- 1 * * + ]"
1 4 GLY 13.499 0.675 9 2 "[ -. +1 . ]"
1 5 PRO 21.327 0.799 13 6 "[ ** . - * *+ . ]"
1 6 TYR 4.349 0.799 13 6 "[ ** . - * *+ . ]"
1 7 HYP 20.270 2.984 13 11 "[ *** ***+ -***]"
1 8 ASN 1.012 0.527 13 1 "[ . 1 + . ]"
1 9 ALA 20.323 2.984 13 11 "[ *** ***+ ****]"
1 10 ALA 4.246 0.732 8 3 "[ - . + 1* . ]"
1 11 CYS 4.920 0.733 3 1 "[ + . 1 . ]"
1 12 HIS 45.011 3.007 13 18 [**-*********+*****]
1 13 HYP 42.122 3.007 13 18 [************+*****]
1 14 CYS 6.672 0.558 18 4 "[ .* 1 - * +]"
1 15 GLY 5.174 0.675 9 1 "[ . +1 . ]"
1 16 CYS 3.430 0.557 16 1 "[ . 1 .+ ]"
1 17 LYS 6.120 0.494 9 0 "[ . 1 . ]"
1 18 VAL 20.147 1.216 16 11 "[* * .** 1*-***+ *]"
1 19 GLY 4.322 0.465 11 0 "[ . 1 . ]"
1 20 ARG 57.963 3.346 11 18 [***-******+*******]
1 21 HYP 103.594 3.346 11 18 [*-********+*******]
1 22 HYP 57.098 2.193 12 18 [***********+***-**]
1 23 TYR 31.463 1.017 14 18 [*************+****]
1 24 CYS 36.872 1.569 13 18 [*-**********+*****]
1 25 ASP 14.342 0.576 12 4 "[* *- 1 + . ]"
1 26 ARG 47.087 3.213 17 18 [*****-**********+*]
1 27 HYP 32.587 3.213 17 18 [************-***+*]
1 28 SER 1.879 0.127 3 0 "[ . 1 . ]"
1 29 GLY 0.635 0.113 10 0 "[ . 1 . ]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS H 1 2 CYS HB3 . . 3.895 2.698 2.344 3.400 . 0 0 "[ . 1 . ]" 2
2 1 2 CYS H 1 3 CYS H . . 3.474 3.346 2.691 3.693 0.219 16 0 "[ . 1 . ]" 2
3 1 1 GLY QA 1 2 CYS H . . 3.600 2.301 2.172 3.399 . 0 0 "[ . 1 . ]" 2
4 1 2 CYS H 1 16 CYS QB . . 6.000 5.512 4.784 5.802 . 0 0 "[ . 1 . ]" 2
5 1 2 CYS HB3 1 3 CYS H . . 4.747 2.701 2.013 4.736 . 0 0 "[ . 1 . ]" 2
6 1 3 CYS H 1 3 CYS HB2 . . 3.148 3.300 2.632 3.741 0.593 17 6 "[** .- 1 * * + ]" 2
7 1 3 CYS H 1 4 GLY HA2 . . 4.479 4.369 3.956 5.029 0.550 4 1 "[ +. 1 . ]" 2
8 1 3 CYS H 1 4 GLY H . . 3.188 3.028 2.620 3.379 0.191 4 0 "[ . 1 . ]" 2
9 1 3 CYS H 1 15 GLY QA . 5.000 30.000 5.880 4.908 7.259 0.092 3 0 "[ . 1 . ]" 2
10 1 3 CYS HA 1 15 GLY QA . 5.000 30.000 7.067 5.105 7.862 . 0 0 "[ . 1 . ]" 2
11 1 2 CYS HA 1 3 CYS H . 2.600 3.600 3.302 2.419 3.632 0.181 9 0 "[ . 1 . ]" 2
12 1 3 CYS HB3 1 4 GLY H . . 3.941 2.643 1.920 4.420 0.479 9 0 "[ . 1 . ]" 2
13 1 4 GLY H 1 4 GLY HA2 . . 3.132 2.567 2.402 2.870 . 0 0 "[ . 1 . ]" 2
14 1 4 GLY H 1 5 PRO QD . . 4.069 4.390 3.778 4.545 0.476 2 0 "[ . 1 . ]" 2
15 1 4 GLY HA3 1 5 PRO QD . . 3.071 2.161 1.983 2.326 . 0 0 "[ . 1 . ]" 2
16 1 4 GLY HA2 1 5 PRO QD . . 2.855 2.542 2.292 2.851 . 0 0 "[ . 1 . ]" 2
17 1 4 GLY H 1 12 HIS HB2 . 5.000 30.000 5.275 4.928 6.642 0.072 9 0 "[ . 1 . ]" 2
18 1 4 GLY H 1 12 HIS HD2 . 5.000 30.000 6.476 5.697 8.117 . 0 0 "[ . 1 . ]" 2
19 1 4 GLY H 1 15 GLY QA . 5.000 30.000 5.207 4.753 5.906 0.247 16 0 "[ . 1 . ]" 2
20 1 4 GLY HA3 1 15 GLY QA . 5.000 30.000 7.250 4.879 8.404 0.121 16 0 "[ . 1 . ]" 2
21 1 4 GLY HA3 1 12 HIS HD2 . 5.000 30.000 8.679 5.476 10.924 . 0 0 "[ . 1 . ]" 2
22 1 4 GLY HA2 1 12 HIS HD2 . 5.000 30.000 7.763 5.132 10.164 . 0 0 "[ . 1 . ]" 2
23 1 4 GLY HA2 1 12 HIS HB2 . 5.000 30.000 6.413 4.936 8.403 0.064 9 0 "[ . 1 . ]" 2
24 1 4 GLY HA2 1 15 GLY QA . 5.000 30.000 6.408 4.325 7.485 0.675 9 1 "[ . +1 . ]" 2
25 1 3 CYS HA 1 4 GLY H . 2.500 4.000 3.433 2.417 3.740 0.083 16 0 "[ . 1 . ]" 2
26 1 4 GLY H 1 10 ALA MB . . 7.000 5.823 5.701 5.938 . 0 0 "[ . 1 . ]" 2
27 1 4 GLY H 1 6 TYR H . . 5.000 4.919 4.384 5.089 0.089 9 0 "[ . 1 . ]" 2
28 1 5 PRO HA 1 5 PRO QD . . 3.044 3.318 3.044 3.499 0.455 9 0 "[ . 1 . ]" 2
29 1 5 PRO HA 1 5 PRO QG . . 3.129 3.354 2.785 3.582 0.453 9 0 "[ . 1 . ]" 2
30 1 5 PRO HA 1 17 LYS HG3 . 5.000 30.000 15.339 6.112 20.574 . 0 0 "[ . 1 . ]" 2
31 1 5 PRO HA 1 17 LYS HG2 . 5.000 30.000 15.923 6.135 20.366 . 0 0 "[ . 1 . ]" 2
32 1 5 PRO HA 1 17 LYS HE3 . 5.000 30.000 17.385 8.157 21.759 . 0 0 "[ . 1 . ]" 2
33 1 5 PRO HB3 1 17 LYS HD3 . 5.000 30.000 17.729 7.364 21.708 . 0 0 "[ . 1 . ]" 2
34 1 5 PRO HB3 1 17 LYS HG3 . 5.000 30.000 16.130 4.996 21.979 0.004 16 0 "[ . 1 . ]" 2
35 1 5 PRO HB2 1 17 LYS HG3 . 5.000 30.000 16.881 5.481 22.999 . 0 0 "[ . 1 . ]" 2
36 1 5 PRO HB2 1 17 LYS HG2 . 5.000 30.000 17.422 5.080 22.873 . 0 0 "[ . 1 . ]" 2
37 1 5 PRO QG 1 12 HIS HD2 . 5.000 30.000 9.902 7.868 13.522 . 0 0 "[ . 1 . ]" 2
38 1 5 PRO QD 1 12 HIS HD2 . 5.000 30.000 8.523 6.143 11.662 . 0 0 "[ . 1 . ]" 2
39 1 5 PRO QD 1 15 GLY QA . 5.000 30.000 7.348 4.503 8.892 0.497 16 0 "[ . 1 . ]" 2
40 1 5 PRO HA 1 6 TYR H . . 4.505 3.097 2.273 3.543 . 0 0 "[ . 1 . ]" 2
41 1 5 PRO QD 1 6 TYR H . . 3.661 3.688 2.716 4.460 0.799 13 6 "[ ** . - * *+ . ]" 2
42 1 6 TYR H 1 6 TYR HB2 . . 3.144 2.789 2.493 3.120 . 0 0 "[ . 1 . ]" 2
43 1 6 TYR HA 1 6 TYR HB2 . . 3.103 3.081 3.057 3.109 0.006 2 0 "[ . 1 . ]" 2
44 1 5 PRO QD 1 6 TYR QD . . 7.000 4.137 2.984 5.438 . 0 0 "[ . 1 . ]" 2
45 1 6 TYR QD 1 7 HYP HA . . 7.005 6.315 5.901 6.494 . 0 0 "[ . 1 . ]" 2
46 1 5 PRO QD 1 6 TYR QE . . 8.821 4.725 3.321 6.323 . 0 0 "[ . 1 . ]" 2
47 1 5 PRO QG 1 6 TYR QE . . 6.454 4.166 3.007 5.191 . 0 0 "[ . 1 . ]" 2
48 1 6 TYR H 1 6 TYR HA . 2.300 3.300 3.045 2.984 3.082 . 0 0 "[ . 1 . ]" 2
49 1 6 TYR H 1 6 TYR QE . . 7.000 5.110 4.489 5.661 . 0 0 "[ . 1 . ]" 2
50 1 5 PRO QB 1 6 TYR QD . . 7.000 4.195 2.951 5.275 . 0 0 "[ . 1 . ]" 2
51 1 5 PRO QG 1 6 TYR QD . . 7.000 4.015 2.487 4.990 . 0 0 "[ . 1 . ]" 2
52 1 5 PRO QB 1 6 TYR QE . . 7.000 4.562 3.236 5.810 . 0 0 "[ . 1 . ]" 2
53 1 7 HYP HB2 1 7 HYP HG . . 2.895 2.831 2.333 3.080 0.185 4 0 "[ . 1 . ]" 2
54 1 7 HYP HA 1 8 ASN H . . 2.833 2.469 2.042 2.919 0.086 2 0 "[ . 1 . ]" 2
55 1 7 HYP HB2 1 8 ASN H . . 6.838 3.596 2.138 4.677 . 0 0 "[ . 1 . ]" 2
56 1 8 ASN H 1 9 ALA MB . . 5.000 4.556 3.795 5.527 0.527 13 1 "[ . 1 + . ]" 2
57 1 8 ASN H 1 8 ASN HA . 2.500 3.600 3.000 2.918 3.067 . 0 0 "[ . 1 . ]" 2
58 1 8 ASN H 1 11 CYS H . . 5.000 4.004 2.630 5.084 0.084 10 0 "[ . 1 . ]" 2
59 1 9 ALA H 1 10 ALA H . . 3.386 3.030 2.150 3.422 0.036 11 0 "[ . 1 . ]" 2
60 1 8 ASN QB 1 9 ALA H . . 4.779 2.517 1.978 3.962 . 0 0 "[ . 1 . ]" 2
61 1 7 HYP HB2 1 9 ALA H . . 5.000 5.800 3.626 7.984 2.984 13 11 "[ *** ***+ -***]" 2
62 1 8 ASN HA 1 9 ALA H . 2.500 4.000 3.479 2.407 3.644 0.093 13 0 "[ . 1 . ]" 2
63 1 10 ALA H 1 10 ALA HA . 2.400 3.336 2.925 2.346 3.087 0.054 11 0 "[ . 1 . ]" 2
64 1 9 ALA HA 1 10 ALA H . 2.500 3.566 3.435 2.498 3.594 0.028 13 0 "[ . 1 . ]" 2
65 1 9 ALA MB 1 10 ALA H . . 4.873 2.465 2.012 3.742 . 0 0 "[ . 1 . ]" 2
66 1 10 ALA H 1 11 CYS H . . 2.978 2.788 2.219 3.098 0.120 5 0 "[ . 1 . ]" 2
67 1 10 ALA HA 1 11 CYS H . . 3.439 2.928 2.479 3.500 0.061 13 0 "[ . 1 . ]" 2
68 1 10 ALA MB 1 11 CYS H . . 5.516 3.454 2.690 3.803 . 0 0 "[ . 1 . ]" 2
69 1 9 ALA HA 1 11 CYS H . . 4.537 4.549 3.611 4.747 0.210 8 0 "[ . 1 . ]" 2
70 1 11 CYS H 1 11 CYS HB3 . . 2.960 2.823 2.315 3.693 0.733 3 1 "[ + . 1 . ]" 2
71 1 11 CYS H 1 11 CYS HB2 . . 2.825 2.516 2.199 2.968 0.143 10 0 "[ . 1 . ]" 2
72 1 11 CYS HA 1 11 CYS HB3 . . 2.979 3.054 3.009 3.099 0.120 11 0 "[ . 1 . ]" 2
73 1 11 CYS HA 1 11 CYS HB2 . . 2.933 2.574 2.339 2.687 . 0 0 "[ . 1 . ]" 2
74 1 9 ALA MB 1 11 CYS H . . 5.000 4.031 2.776 4.834 . 0 0 "[ . 1 . ]" 2
75 1 3 CYS HB3 1 11 CYS H . . 5.000 4.644 3.687 5.137 0.137 3 0 "[ . 1 . ]" 2
76 1 11 CYS HA 1 12 HIS H . . 2.472 2.141 1.958 2.371 . 0 0 "[ . 1 . ]" 2
77 1 11 CYS HB3 1 12 HIS H . . 4.464 4.304 4.010 4.538 0.074 3 0 "[ . 1 . ]" 2
78 1 11 CYS H 1 12 HIS H . . 5.128 4.400 3.508 4.818 . 0 0 "[ . 1 . ]" 2
79 1 12 HIS H 1 15 GLY H . . 5.362 4.141 3.661 4.880 . 0 0 "[ . 1 . ]" 2
80 1 12 HIS H 1 12 HIS HB3 . . 3.566 3.779 3.485 3.959 0.393 9 0 "[ . 1 . ]" 2
81 1 12 HIS H 1 12 HIS HB2 . . 3.142 2.622 2.185 2.931 . 0 0 "[ . 1 . ]" 2
82 1 12 HIS H 1 12 HIS HD2 . . 4.877 3.717 2.910 4.247 . 0 0 "[ . 1 . ]" 2
83 1 12 HIS HA 1 12 HIS HB3 . . 2.978 2.656 2.532 2.821 . 0 0 "[ . 1 . ]" 2
84 1 12 HIS HA 1 13 HYP HD1 . . 2.771 4.808 4.278 5.778 3.007 13 18 [************+-****] 2
85 1 12 HIS HA 1 12 HIS HD2 . . 4.714 4.192 2.415 4.635 . 0 0 "[ . 1 . ]" 2
86 1 10 ALA HA 1 12 HIS HD2 . . 5.000 4.120 2.741 5.732 0.732 8 3 "[ - . + 1* . ]" 2
87 1 10 ALA MB 1 12 HIS HD2 . . 5.000 3.731 2.159 4.515 . 0 0 "[ . 1 . ]" 2
88 1 13 HYP HA 1 13 HYP HB2 . . 3.218 2.717 2.238 3.065 . 0 0 "[ . 1 . ]" 2
89 1 13 HYP HB2 1 13 HYP HG . . 3.196 2.594 2.280 3.065 . 0 0 "[ . 1 . ]" 2
90 1 14 CYS H 1 14 CYS HB2 . . 3.350 3.115 2.695 3.615 0.265 18 0 "[ . 1 . ]" 2
91 1 14 CYS H 1 14 CYS HB3 . . 2.944 2.618 2.351 3.067 0.123 5 0 "[ . 1 . ]" 2
92 1 14 CYS H 1 15 GLY H . . 3.111 2.948 2.572 3.195 0.084 5 0 "[ . 1 . ]" 2
93 1 12 HIS HA 1 14 CYS H . . 4.774 4.655 4.109 4.795 0.021 6 0 "[ . 1 . ]" 2
94 1 12 HIS HB3 1 14 CYS H . . 4.116 3.191 2.773 3.876 . 0 0 "[ . 1 . ]" 2
95 1 13 HYP HA 1 14 CYS H . 2.500 4.672 3.599 3.556 3.631 . 0 0 "[ . 1 . ]" 2
96 1 13 HYP HB2 1 14 CYS H . . 3.533 3.102 2.260 4.091 0.558 18 4 "[ .* 1 - * +]" 2
97 1 14 CYS HB2 1 24 CYS QB . . 2.642 2.301 2.118 2.538 . 0 0 "[ . 1 . ]" 2
98 1 14 CYS H 1 14 CYS HA . 2.500 5.000 3.043 3.011 3.065 . 0 0 "[ . 1 . ]" 2
99 1 14 CYS H 1 16 CYS H . . 5.000 4.990 4.556 5.105 0.105 6 0 "[ . 1 . ]" 2
100 1 14 CYS H 1 24 CYS QB . . 5.000 4.814 4.438 5.414 0.414 18 0 "[ . 1 . ]" 2
101 1 14 CYS H 1 15 GLY QA . . 5.000 4.438 4.293 4.570 . 0 0 "[ . 1 . ]" 2
102 1 14 CYS H 1 23 TYR QE . . 5.000 4.429 4.255 4.631 . 0 0 "[ . 1 . ]" 2
103 1 14 CYS HA 1 16 CYS H . . 6.000 3.329 2.777 3.850 . 0 0 "[ . 1 . ]" 2
104 1 14 CYS HB2 1 15 GLY H . . 4.915 4.674 4.585 4.784 . 0 0 "[ . 1 . ]" 2
105 1 14 CYS HB3 1 15 GLY H . . 4.596 4.322 3.831 4.745 0.149 18 0 "[ . 1 . ]" 2
106 1 15 GLY H 1 16 CYS H . . 3.126 2.500 1.955 2.767 . 0 0 "[ . 1 . ]" 2
107 1 12 HIS HB3 1 15 GLY H . . 4.067 3.219 2.460 4.105 0.038 9 0 "[ . 1 . ]" 2
108 1 12 HIS HB2 1 15 GLY H . . 4.239 3.067 2.626 3.895 . 0 0 "[ . 1 . ]" 2
109 1 12 HIS HB3 1 15 GLY QA . 2.300 3.755 3.357 2.816 3.592 . 0 0 "[ . 1 . ]" 2
110 1 12 HIS HB2 1 15 GLY QA . 2.300 3.625 2.360 2.108 2.876 0.192 16 0 "[ . 1 . ]" 2
111 1 14 CYS HA 1 15 GLY H . . 3.600 2.931 2.367 3.413 . 0 0 "[ . 1 . ]" 2
112 1 4 GLY H 1 15 GLY H . . 5.000 5.109 4.983 5.233 0.233 10 0 "[ . 1 . ]" 2
113 1 16 CYS H 1 16 CYS QB . . 2.919 2.404 2.131 2.719 . 0 0 "[ . 1 . ]" 2
114 1 15 GLY QA 1 16 CYS H . 2.500 4.048 2.861 2.748 2.971 . 0 0 "[ . 1 . ]" 2
115 1 2 CYS HB2 1 16 CYS QB . . 3.211 2.948 2.491 3.768 0.557 16 1 "[ . 1 .+ ]" 2
116 1 16 CYS QB 1 20 ARG QB . . 4.568 2.960 1.863 4.063 . 0 0 "[ . 1 . ]" 2
117 1 16 CYS QB 1 20 ARG QG . . 4.244 3.085 1.978 4.075 . 0 0 "[ . 1 . ]" 2
118 1 2 CYS HB3 1 16 CYS H . . 5.000 4.453 2.658 5.125 0.125 17 0 "[ . 1 . ]" 2
119 1 2 CYS HB2 1 16 CYS H . . 5.000 4.562 2.980 5.052 0.052 4 0 "[ . 1 . ]" 2
120 1 16 CYS QB 1 17 LYS H . . 3.054 2.571 2.007 3.346 0.292 16 0 "[ . 1 . ]" 2
121 1 17 LYS H 1 17 LYS QB . . 3.036 2.442 2.274 2.933 . 0 0 "[ . 1 . ]" 2
122 1 17 LYS H 1 17 LYS HG3 . . 4.308 3.509 2.663 4.802 0.494 9 0 "[ . 1 . ]" 2
123 1 17 LYS H 1 18 VAL H . . 3.079 2.391 2.078 2.814 . 0 0 "[ . 1 . ]" 2
124 1 17 LYS HA 1 17 LYS HG2 . . 3.536 2.765 2.350 3.723 0.187 3 0 "[ . 1 . ]" 2
125 1 16 CYS HA 1 17 LYS H . . 3.600 2.354 2.105 3.446 . 0 0 "[ . 1 . ]" 2
126 1 17 LYS H 1 18 VAL QG . . 5.000 4.015 3.549 4.448 . 0 0 "[ . 1 . ]" 2
127 1 16 CYS QB 1 18 VAL H . . 3.543 3.292 2.209 3.766 0.223 9 0 "[ . 1 . ]" 2
128 1 17 LYS HA 1 18 VAL H . 2.307 3.307 3.410 3.330 3.440 0.133 18 0 "[ . 1 . ]" 2
129 1 17 LYS QB 1 18 VAL H . . 2.981 2.146 1.555 3.361 0.380 12 0 "[ . 1 . ]" 2
130 1 18 VAL H 1 18 VAL HB . . 2.848 3.506 3.015 4.064 1.216 16 11 "[* * .** 1*-***+ *]" 2
131 1 18 VAL HA 1 18 VAL HB . . 3.138 2.466 2.427 2.529 . 0 0 "[ . 1 . ]" 2
132 1 19 GLY H 1 20 ARG H . . 3.125 2.958 2.650 3.134 0.009 9 0 "[ . 1 . ]" 2
133 1 18 VAL HA 1 19 GLY H . . 2.642 2.138 2.100 2.223 . 0 0 "[ . 1 . ]" 2
134 1 18 VAL HB 1 19 GLY H . . 3.885 3.868 2.904 4.350 0.465 11 0 "[ . 1 . ]" 2
135 1 18 VAL QG 1 19 GLY HA2 . . 7.356 4.183 3.599 4.978 . 0 0 "[ . 1 . ]" 2
136 1 20 ARG H 1 20 ARG QB . . 2.986 2.884 2.373 3.346 0.360 17 0 "[ . 1 . ]" 2
137 1 20 ARG H 1 20 ARG QG . . 3.527 3.553 3.200 4.179 0.652 9 2 "[ . +- . ]" 2
138 1 19 GLY HA2 1 20 ARG H . . 3.594 2.407 2.289 2.846 . 0 0 "[ . 1 . ]" 2
139 1 20 ARG HA 1 21 HYP HD1 . . 2.428 4.818 4.410 5.774 3.346 11 18 [*-********+*******] 2
140 1 20 ARG QB 1 20 ARG HD3 . . 3.225 2.785 2.250 3.423 0.198 3 0 "[ . 1 . ]" 2
141 1 20 ARG QB 1 20 ARG HD2 . . 3.013 2.966 2.459 3.551 0.538 4 1 "[ +. 1 . ]" 2
142 1 20 ARG QB 1 20 ARG HE . . 3.799 3.660 2.223 4.458 0.659 17 1 "[ . 1 . + ]" 2
143 1 20 ARG HD2 1 20 ARG HE . . 3.139 2.862 2.665 3.031 . 0 0 "[ . 1 . ]" 2
144 1 20 ARG HE 1 20 ARG QG . . 3.605 2.415 2.226 2.994 . 0 0 "[ . 1 . ]" 2
145 1 20 ARG HE 1 24 CYS QB . . 3.915 3.831 2.651 4.538 0.623 17 3 "[ * . 1 - + ]" 2
146 1 20 ARG H 1 20 ARG HE . . 5.000 4.538 1.953 5.284 0.284 8 0 "[ . 1 . ]" 2
147 1 21 HYP HA 1 22 HYP HD1 . . 3.640 4.525 4.067 5.494 1.854 9 17 "[********+**** *-**]" 2
148 1 13 HYP HB2 1 21 HYP HD1 . . 4.573 3.902 2.078 5.223 0.650 17 1 "[ . 1 . + ]" 2
149 1 21 HYP HB2 1 21 HYP HD1 . . 4.002 2.881 2.310 4.014 0.012 3 0 "[ . 1 . ]" 2
150 1 13 HYP HB2 1 21 HYP HG . . 3.447 2.946 2.362 3.529 0.082 15 0 "[ . 1 . ]" 2
151 1 21 HYP HB2 1 21 HYP HG . . 2.830 2.673 2.334 2.772 . 0 0 "[ . 1 . ]" 2
152 1 21 HYP HD1 1 21 HYP HG . . 3.070 2.593 2.273 2.846 . 0 0 "[ . 1 . ]" 2
153 1 22 HYP HA 1 22 HYP HB2 . . 3.132 2.559 2.399 3.068 . 0 0 "[ . 1 . ]" 2
154 1 21 HYP HB2 1 22 HYP HD1 . . 4.295 5.789 5.437 6.488 2.193 12 18 [*******-***+******] 2
155 1 22 HYP HB2 1 22 HYP HD1 . . 3.158 2.887 2.355 4.035 0.877 18 1 "[ . 1 . +]" 2
156 1 22 HYP HB2 1 22 HYP HG . . 3.010 2.640 2.363 2.723 . 0 0 "[ . 1 . ]" 2
157 1 22 HYP HD1 1 22 HYP HG . . 3.326 2.656 2.279 2.845 . 0 0 "[ . 1 . ]" 2
158 1 23 TYR H 1 24 CYS QB . . 3.750 4.333 4.180 4.552 0.802 18 14 "[ -* ***********+]" 2
159 1 23 TYR H 1 24 CYS H . . 3.009 2.537 2.283 2.720 . 0 0 "[ . 1 . ]" 2
160 1 21 HYP HB2 1 23 TYR H . . 3.598 3.450 2.578 3.795 0.197 13 0 "[ . 1 . ]" 2
161 1 22 HYP HA 1 23 TYR H . . 4.058 3.536 3.425 3.590 . 0 0 "[ . 1 . ]" 2
162 1 22 HYP HB2 1 23 TYR H . . 3.285 3.832 2.822 4.302 1.017 14 14 "[** *-* ******+.** ]" 2
163 1 23 TYR H 1 23 TYR HA . . 3.129 2.991 2.957 3.031 . 0 0 "[ . 1 . ]" 2
164 1 23 TYR H 1 23 TYR HB2 . . 3.285 3.749 3.710 3.836 0.551 3 2 "[ + . 1 -. ]" 2
165 1 23 TYR H 1 23 TYR HB3 . . 3.120 2.888 2.768 3.095 . 0 0 "[ . 1 . ]" 2
166 1 23 TYR H 1 23 TYR QD . . 5.460 2.384 2.144 2.767 . 0 0 "[ . 1 . ]" 2
167 1 23 TYR H 1 23 TYR QE . . 6.760 4.018 3.892 4.221 . 0 0 "[ . 1 . ]" 2
168 1 23 TYR HA 1 23 TYR HB2 . . 2.691 2.454 2.402 2.479 . 0 0 "[ . 1 . ]" 2
169 1 23 TYR HA 1 23 TYR HB3 . . 2.725 2.421 2.374 2.450 . 0 0 "[ . 1 . ]" 2
170 1 23 TYR QD 1 24 CYS HA . . 5.811 3.655 3.320 3.913 . 0 0 "[ . 1 . ]" 2
171 1 21 HYP HB2 1 23 TYR QD . . 5.883 3.533 3.263 3.739 . 0 0 "[ . 1 . ]" 2
172 1 22 HYP HB2 1 23 TYR QD . . 6.956 5.116 3.916 5.646 . 0 0 "[ . 1 . ]" 2
173 1 23 TYR QE 1 24 CYS HA . . 6.634 4.860 4.418 5.205 . 0 0 "[ . 1 . ]" 2
174 1 13 HYP HB2 1 23 TYR QE . . 6.422 4.573 4.018 5.781 . 0 0 "[ . 1 . ]" 2
175 1 21 HYP HB2 1 23 TYR QE . . 5.829 2.842 2.502 3.411 . 0 0 "[ . 1 . ]" 2
176 1 21 HYP HG 1 23 TYR QE . . 6.120 3.512 3.202 3.792 . 0 0 "[ . 1 . ]" 2
177 1 24 CYS H 1 24 CYS QB . . 2.810 2.434 2.249 2.559 . 0 0 "[ . 1 . ]" 2
178 1 21 HYP HB2 1 24 CYS H . . 3.471 4.219 2.596 5.040 1.569 13 15 "[*- *********+ * **]" 2
179 1 22 HYP HA 1 24 CYS H . . 4.217 4.246 4.073 4.316 0.099 14 0 "[ . 1 . ]" 2
180 1 23 TYR HA 1 24 CYS H . . 3.783 3.449 3.407 3.493 . 0 0 "[ . 1 . ]" 2
181 1 23 TYR QD 1 24 CYS H . . 6.223 3.577 3.479 3.666 . 0 0 "[ . 1 . ]" 2
182 1 20 ARG QB 1 24 CYS QB . . 3.810 2.655 1.917 3.594 . 0 0 "[ . 1 . ]" 2
183 1 20 ARG QG 1 24 CYS QB . . 3.465 2.147 1.826 2.718 . 0 0 "[ . 1 . ]" 2
184 1 14 CYS HB2 1 24 CYS H . . 5.000 4.692 4.390 5.070 0.070 13 0 "[ . 1 . ]" 2
185 1 23 TYR QE 1 24 CYS H . . 7.000 4.533 4.413 4.691 . 0 0 "[ . 1 . ]" 2
186 1 25 ASP H 1 25 ASP HA . . 3.000 3.045 3.026 3.052 0.052 1 0 "[ . 1 . ]" 2
187 1 25 ASP H 1 25 ASP HB3 . . 2.840 2.793 2.649 3.010 0.170 7 0 "[ . 1 . ]" 2
188 1 24 CYS HA 1 25 ASP H . . 3.249 3.344 3.303 3.378 0.129 6 0 "[ . 1 . ]" 2
189 1 24 CYS QB 1 25 ASP H . . 3.019 3.132 2.897 3.391 0.372 7 0 "[ . 1 . ]" 2
190 1 24 CYS H 1 25 ASP H . . 3.065 2.110 1.945 2.260 . 0 0 "[ . 1 . ]" 2
191 1 23 TYR HA 1 25 ASP H . . 4.269 4.323 4.273 4.382 0.113 3 0 "[ . 1 . ]" 2
192 1 23 TYR H 1 25 ASP H . . 5.000 4.077 3.812 4.438 . 0 0 "[ . 1 . ]" 2
193 1 25 ASP HA 1 26 ARG H . . 3.901 3.542 3.506 3.571 . 0 0 "[ . 1 . ]" 2
194 1 26 ARG H 1 26 ARG HB3 . . 2.865 2.875 2.237 3.780 0.915 13 6 "[ * *1 + -** ]" 2
195 1 26 ARG H 1 26 ARG HB2 . . 2.976 2.555 2.366 2.693 . 0 0 "[ . 1 . ]" 2
196 1 26 ARG H 1 26 ARG QG . . 4.468 3.669 2.528 4.160 . 0 0 "[ . 1 . ]" 2
197 1 25 ASP HB2 1 26 ARG H . . 3.569 4.015 3.785 4.145 0.576 12 4 "[* *- 1 + . ]" 2
198 1 25 ASP HB3 1 26 ARG H . . 3.427 2.952 2.775 3.076 . 0 0 "[ . 1 . ]" 2
199 1 24 CYS H 1 26 ARG H . . 3.437 3.534 3.507 3.586 0.149 17 0 "[ . 1 . ]" 2
200 1 23 TYR HA 1 26 ARG H . . 4.686 3.912 3.574 4.553 . 0 0 "[ . 1 . ]" 2
201 1 26 ARG HA 1 27 HYP HD1 . . 3.163 4.807 4.045 6.376 3.213 17 18 [-***************+*] 2
202 1 26 ARG H 1 26 ARG QD . . 5.000 4.398 3.434 4.803 . 0 0 "[ . 1 . ]" 2
203 1 26 ARG QG 1 27 HYP HD1 . . 5.825 5.530 4.614 7.209 1.384 15 2 "[ . 1 - + ]" 2
204 1 27 HYP HB2 1 27 HYP HG . . 2.820 2.571 2.369 3.065 0.245 17 0 "[ . 1 . ]" 2
205 1 27 HYP HD1 1 27 HYP HG . . 3.171 2.468 2.278 2.846 . 0 0 "[ . 1 . ]" 2
206 1 27 HYP HA 1 29 GLY H . . 6.000 4.836 4.389 5.502 . 0 0 "[ . 1 . ]" 2
207 1 28 SER H 1 29 GLY H . . 4.514 3.488 2.954 4.384 . 0 0 "[ . 1 . ]" 2
208 1 27 HYP HA 1 28 SER H . . 3.291 2.184 2.112 2.300 . 0 0 "[ . 1 . ]" 2
209 1 27 HYP HB2 1 28 SER H . . 4.498 4.248 3.957 4.452 . 0 0 "[ . 1 . ]" 2
210 1 28 SER H 1 28 SER HA . . 2.833 2.902 2.868 2.960 0.127 3 0 "[ . 1 . ]" 2
211 1 28 SER HA 1 29 GLY H . 2.500 3.750 3.216 2.387 3.631 0.113 10 0 "[ . 1 . ]" 2
212 1 28 SER QB 1 29 GLY H . . 4.835 2.987 2.153 4.149 . 0 0 "[ . 1 . ]" 2
213 1 29 GLY QA 1 30 GLY H . . 5.000 2.221 2.186 2.336 . 0 0 "[ . 1 . ]" 2
214 1 29 GLY H 1 30 GLY H . . 5.000 3.519 3.356 4.207 . 0 0 "[ . 1 . ]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 1:51:33 AM GMT (wattos1)