NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481127 |
1az6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1az6
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 2
_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 8 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 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 8 CYS SG 1 25 CYS SG . . 4.000 2.153 2.143 2.162 . 0 0 "[ . 1 . 2 ]" 1
2 1 19 CYS SG 1 35 CYS SG . . 4.000 2.145 2.127 2.157 . 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 173
_Distance_constraint_stats_list.Viol_count 1285
_Distance_constraint_stats_list.Viol_total 14639.042
_Distance_constraint_stats_list.Viol_max 4.003
_Distance_constraint_stats_list.Viol_rms 0.3839
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1600
_Distance_constraint_stats_list.Viol_average_violations_only 0.4953
_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 THR 8.327 1.362 1 6 "[+ ** -** . 2 ]"
1 2 GLN 19.218 1.641 6 12 "[* *-+***1 ** ** 2 *]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 HIS 3.443 0.927 10 3 "[ . + . - 2 *]"
1 5 ALA 4.477 0.780 21 2 "[ . 1- . 2+ ]"
1 6 GLY 3.687 0.780 21 2 "[ . 1- . 2+ ]"
1 7 GLN 22.041 1.120 22 9 "[* *. *** . **- + ]"
1 8 CYS 9.279 1.120 22 5 "[* . * . - * + ]"
1 9 GLY 23.874 1.436 20 14 "[ ** . * **** . ***+-**]"
1 10 GLY 12.903 0.786 5 6 "[ +- 1 * . **2* ]"
1 11 ILE 104.001 2.509 1 23 [+**********************]
1 12 GLY 4.786 0.496 18 0 "[ . 1 . 2 ]"
1 13 TYR 60.168 2.610 20 23 [*****************-*+***]
1 14 SER 3.637 0.332 18 0 "[ . 1 . 2 ]"
1 15 GLY 0.077 0.044 6 0 "[ . 1 . 2 ]"
1 16 PRO 2.794 0.611 15 4 "[ -. ** + 2 ]"
1 17 THR 74.870 2.610 20 23 [*******************+-**]
1 18 VAL 54.700 2.337 6 23 [*****+**************-**]
1 19 CYS 4.294 0.531 16 1 "[ . 1 .+ 2 ]"
1 20 ALA 10.998 1.231 6 5 "[* .+ -* . 2 * ]"
1 21 SER 36.012 1.981 12 14 "[** .* **-*+ *** *** ]"
1 22 GLY 20.787 1.311 1 14 "[+* .* ***** -** *** ]"
1 23 THR 19.492 1.981 12 8 "[*** .* 1 + * 2*- ]"
1 24 THR 50.713 2.030 2 23 [*+*****-***************]
1 25 CYS 10.349 0.842 23 6 "[ . * *1** . 2* +]"
1 26 GLN 33.618 1.540 20 21 "[**-******* * ******+***]"
1 27 VAL 34.712 1.451 22 15 "[ *- ******* .* ****+ ]"
1 28 LEU 39.422 1.537 16 15 "[ ** ** *-1****.+ **2* *]"
1 29 ASN 50.097 2.489 6 20 "[****.+ * ***********-**]"
1 30 PRO 15.374 1.661 7 10 "[ .*+**1**- . * 2 **]"
1 31 TYR 30.442 1.661 7 11 "[ **-+ **** * *2 * ]"
1 32 TYR 115.851 2.509 1 23 [+****-*****************]
1 33 SER 5.868 1.436 20 1 "[ . 1 . + ]"
1 34 GLN 61.011 4.003 7 23 [******+**********-*****]
1 35 CYS 0.862 0.361 18 0 "[ . 1 . 2 ]"
1 36 LEU 99.888 4.003 7 23 [******+*********-******]
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 8 CYS H 1 9 GLY H 2.543 . 2.543 2.556 2.062 3.173 0.630 20 1 "[ . 1 . + ]" 2
2 1 12 GLY H 1 13 TYR H 3.197 2.131 3.197 3.173 2.019 3.693 0.496 18 0 "[ . 1 . 2 ]" 2
3 1 17 THR H 1 18 VAL H 2.554 . 2.554 2.977 2.206 3.840 1.286 15 12 "[* *.* 1** *+ * -***]" 2
4 1 22 GLY H 1 23 THR H 3.000 . 3.000 2.857 2.033 4.311 1.311 1 4 "[+ .* 1 - . 2 * ]" 2
5 1 31 TYR H 1 32 TYR H 6.000 . 6.000 3.062 2.729 3.840 . 0 0 "[ . 1 . 2 ]" 2
6 1 6 GLY QA 1 7 GLN H 2.687 . 2.687 2.378 2.055 2.756 0.069 3 0 "[ . 1 . 2 ]" 2
7 1 7 GLN HA 1 8 CYS H 2.441 . 2.441 2.238 2.151 2.355 . 0 0 "[ . 1 . 2 ]" 2
8 1 10 GLY HA3 1 11 ILE H 3.185 2.123 3.185 2.815 2.196 3.432 0.247 14 0 "[ . 1 . 2 ]" 2
9 1 10 GLY HA2 1 11 ILE H 2.406 . 2.406 2.472 2.232 3.192 0.786 5 1 "[ + 1 . 2 ]" 2
10 1 11 ILE HA 1 12 GLY H 2.395 . 2.395 2.210 2.116 2.285 . 0 0 "[ . 1 . 2 ]" 2
11 1 13 TYR HA 1 14 SER H 3.021 2.014 3.021 2.385 2.115 2.837 . 0 0 "[ . 1 . 2 ]" 2
12 1 16 PRO HA 1 17 THR H 2.502 . 2.502 2.432 2.191 2.581 0.079 23 0 "[ . 1 . 2 ]" 2
13 1 21 SER HA 1 22 GLY H 2.511 . 2.511 2.407 2.090 3.612 1.101 22 1 "[ . 1 . 2 + ]" 2
14 1 27 VAL HA 1 28 LEU H 2.396 . 2.396 2.186 2.115 2.362 . 0 0 "[ . 1 . 2 ]" 2
15 1 11 ILE HA 1 13 TYR H 3.185 2.124 3.185 4.033 2.892 4.786 1.601 6 18 "[ **-*+***1*** *****2* *]" 2
16 1 21 SER HA 1 23 THR H 3.744 2.496 3.744 4.017 3.045 5.725 1.981 12 7 "[** .* 1 + * 2*- ]" 2
17 1 19 CYS QB 1 20 ALA H 3.725 2.484 3.725 2.728 1.995 3.724 0.489 23 0 "[ . 1 . 2 ]" 2
18 1 20 ALA MB 1 21 SER H 2.981 . 2.981 2.533 1.936 3.479 0.498 11 0 "[ . 1 . 2 ]" 2
19 1 21 SER QB 1 22 GLY H 2.956 . 2.956 3.354 2.261 3.981 1.025 9 11 "[ * . *+*** -** ** ]" 2
20 1 24 THR HB 1 25 CYS H 3.690 2.460 3.690 3.011 2.011 4.454 0.764 7 5 "[ . + *1* . 2* -]" 2
21 1 26 GLN QB 1 27 VAL H 3.703 2.469 3.703 3.258 2.135 3.843 0.334 21 0 "[ . 1 . 2 ]" 2
22 1 28 LEU HB3 1 29 ASN H 6.000 . 6.000 2.963 2.168 3.385 . 0 0 "[ . 1 . 2 ]" 2
23 1 28 LEU H 1 33 SER HA 3.959 2.639 3.959 3.393 2.816 4.184 0.225 12 0 "[ . 1 . 2 ]" 2
24 1 9 GLY QA 1 13 TYR QD 3.495 2.330 3.495 3.709 2.428 4.824 1.329 11 10 "[ ** . * 1+** . ** 2- *]" 2
25 1 13 TYR QE 1 17 THR HG1 4.317 2.878 4.317 2.770 2.171 3.469 0.707 6 3 "[ *.+ 1 . - ]" 2
26 1 28 LEU HB2 1 32 TYR QD 4.308 2.872 4.308 3.751 2.245 4.972 0.664 8 5 "[ ** +-1 * . 2 ]" 2
27 1 28 LEU QD 1 32 TYR QD 2.748 2.189 2.748 3.280 2.348 4.285 1.537 16 11 "[ ** .* * 1 -**.+ * 2* *]" 2
28 1 28 LEU QD 1 32 TYR QE 3.737 2.491 3.737 3.246 2.122 4.351 0.614 18 1 "[ . 1 . + 2 ]" 2
29 1 7 GLN QG 1 8 CYS H 2.939 . 2.939 2.829 2.137 4.059 1.120 22 5 "[* . * . - * + ]" 2
30 1 7 GLN QG 1 9 GLY H . 2.918 3.318 2.830 2.163 4.089 0.771 22 6 "[ . * * . **- + ]" 2
31 1 11 ILE MG 1 12 GLY H 3.768 2.512 3.768 2.943 2.377 3.570 0.135 4 0 "[ . 1 . 2 ]" 2
32 1 23 THR HG1 1 24 THR H 6.000 . 6.000 3.066 2.093 4.253 . 0 0 "[ . 1 . 2 ]" 2
33 1 24 THR HG1 1 25 CYS H 6.000 . 6.000 3.475 1.762 4.237 0.018 12 0 "[ . 1 . 2 ]" 2
34 1 27 VAL QG 1 28 LEU H 3.466 2.311 3.466 3.003 2.383 3.554 0.088 3 0 "[ . 1 . 2 ]" 2
35 1 27 VAL QG 1 29 ASN H 3.004 2.003 3.004 3.307 2.626 4.209 1.205 19 7 "[ *. 1 .* *+*-* ]" 2
36 1 11 ILE H 1 31 TYR HA 3.034 2.023 3.034 3.140 2.256 4.628 1.594 19 6 "[ * * -1** . +2 ]" 2
37 1 9 GLY H 1 33 SER QB 3.712 2.475 3.712 3.172 2.289 5.148 1.436 20 1 "[ . 1 . + ]" 2
38 1 11 ILE MD 1 30 PRO QB 4.255 2.836 4.255 2.941 2.235 4.049 0.601 8 5 "[ .* + 1 - . * 2 *]" 2
39 1 11 ILE HB 1 31 TYR QD 4.535 3.023 4.535 3.360 2.853 4.178 0.170 17 0 "[ . 1 . 2 ]" 2
40 1 11 ILE MG 1 31 TYR QD 4.029 2.686 4.029 3.175 2.315 4.248 0.371 18 0 "[ . 1 . 2 ]" 2
41 1 11 ILE MG 1 31 TYR QE 3.469 2.313 3.469 2.835 2.299 3.783 0.314 10 0 "[ . 1 . 2 ]" 2
42 1 7 GLN QB 1 32 TYR QE 3.483 2.322 3.483 3.330 2.593 4.596 1.113 12 4 "[ *. -*+ . 2 ]" 2
43 1 32 TYR QE 1 34 GLN QB 2.985 . 2.985 2.625 2.052 3.604 0.619 2 2 "[ + . 1 . - 2 ]" 2
44 1 6 GLY H 1 6 GLY QA 2.596 . 2.596 2.297 2.172 2.551 . 0 0 "[ . 1 . 2 ]" 2
45 1 9 GLY H 1 9 GLY QA . 2.452 3.417 2.509 2.385 2.554 0.067 5 0 "[ . 1 . 2 ]" 2
46 1 10 GLY H 1 10 GLY HA2 2.487 . 2.487 2.884 2.410 3.019 0.532 21 5 "[ .- 1 * . **2+ ]" 2
47 1 12 GLY H 1 12 GLY HA2 2.804 . 2.804 2.426 2.315 2.621 . 0 0 "[ . 1 . 2 ]" 2
48 1 14 SER H 1 14 SER HA 3.866 2.578 3.866 2.933 2.784 3.014 . 0 0 "[ . 1 . 2 ]" 2
49 1 18 VAL H 1 18 VAL HA 3.293 2.195 3.293 2.916 2.802 2.985 . 0 0 "[ . 1 . 2 ]" 2
50 1 20 ALA H 1 20 ALA HA 3.011 2.007 3.011 2.934 2.823 3.005 . 0 0 "[ . 1 . 2 ]" 2
51 1 20 ALA HA 1 21 SER H 2.365 . 2.365 2.573 2.098 3.596 1.231 6 5 "[* .+ -* . 2 * ]" 2
52 1 22 GLY H 1 22 GLY HA2 2.638 . 2.638 2.644 2.299 3.028 0.390 9 0 "[ . 1 . 2 ]" 2
53 1 24 THR HA 1 25 CYS H 2.543 . 2.543 2.469 2.075 3.385 0.842 23 2 "[ . 1 - . 2 +]" 2
54 1 27 VAL H 1 27 VAL HA 2.578 . 2.578 2.951 2.849 3.008 0.430 10 0 "[ . 1 . 2 ]" 2
55 1 31 TYR H 1 31 TYR HA 2.792 . 2.792 2.824 2.229 2.990 0.198 20 0 "[ . 1 . 2 ]" 2
56 1 8 CYS HA 1 8 CYS HB3 2.868 . 2.868 2.731 2.337 3.043 0.175 13 0 "[ . 1 . 2 ]" 2
57 1 18 VAL HA 1 18 VAL HB 3.153 2.102 3.153 2.437 2.367 2.562 . 0 0 "[ . 1 . 2 ]" 2
58 1 30 PRO HA 1 30 PRO QB 2.465 2.140 2.465 2.215 2.155 2.319 . 0 0 "[ . 1 . 2 ]" 2
59 1 33 SER HA 1 33 SER QB 3.014 2.009 3.014 2.339 2.276 2.452 . 0 0 "[ . 1 . 2 ]" 2
60 1 2 GLN H 1 2 GLN QB . 2.206 3.309 2.465 2.118 3.064 0.088 4 0 "[ . 1 . 2 ]" 2
61 1 4 HIS H 1 4 HIS QB 2.899 . 2.899 2.512 2.170 3.447 0.548 18 1 "[ . 1 . + 2 ]" 2
62 1 7 GLN H 1 7 GLN QB 2.663 2.021 2.663 2.263 2.044 2.400 . 0 0 "[ . 1 . 2 ]" 2
63 1 11 ILE H 1 11 ILE HB 2.429 . 2.429 2.527 2.128 2.776 0.347 19 0 "[ . 1 . 2 ]" 2
64 1 13 TYR H 1 13 TYR QB 2.575 . 2.575 2.402 2.173 2.979 0.404 15 0 "[ . 1 . 2 ]" 2
65 1 14 SER H 1 14 SER QB 3.622 2.576 3.622 2.466 2.244 2.986 0.332 18 0 "[ . 1 . 2 ]" 2
66 1 18 VAL H 1 18 VAL HB 2.543 . 2.543 2.767 2.329 3.605 1.062 6 4 "[ .+ 1 **- 2 ]" 2
67 1 20 ALA H 1 20 ALA MB 2.495 . 2.495 2.293 2.187 2.612 0.117 4 0 "[ . 1 . 2 ]" 2
68 1 24 THR H 1 24 THR HB 4.782 3.188 4.782 3.709 3.193 4.041 . 0 0 "[ . 1 . 2 ]" 2
69 1 25 CYS H 1 25 CYS QB 2.690 . 2.690 2.514 2.148 3.143 0.453 12 0 "[ . 1 . 2 ]" 2
70 1 26 GLN H 1 26 GLN QB 2.858 . 2.858 2.222 2.040 2.936 0.078 8 0 "[ . 1 . 2 ]" 2
71 1 27 VAL H 1 27 VAL HB 2.543 . 2.543 3.018 2.504 3.542 0.999 21 12 "[ - ***** * .* **2+* ]" 2
72 1 28 LEU H 1 28 LEU HB3 3.444 2.296 3.444 3.608 3.543 3.676 0.232 5 0 "[ . 1 . 2 ]" 2
73 1 28 LEU H 1 28 LEU HB2 2.513 . 2.513 2.377 2.244 2.486 . 0 0 "[ . 1 . 2 ]" 2
74 1 32 TYR H 1 32 TYR HB3 3.317 2.211 3.317 2.954 2.354 3.771 0.454 12 0 "[ . 1 . 2 ]" 2
75 1 32 TYR H 1 32 TYR HB2 3.940 2.627 3.940 3.166 2.484 4.241 0.301 12 0 "[ . 1 . 2 ]" 2
76 1 35 CYS H 1 35 CYS HB2 2.733 . 2.733 2.565 2.328 3.094 0.361 18 0 "[ . 1 . 2 ]" 2
77 1 35 CYS H 1 35 CYS HB3 3.617 2.412 3.617 2.479 2.276 2.697 0.136 10 0 "[ . 1 . 2 ]" 2
78 1 36 LEU H 1 36 LEU QB 3.964 2.643 3.964 2.520 2.286 2.744 0.357 19 0 "[ . 1 . 2 ]" 2
79 1 7 GLN QE 1 7 GLN QG . 2.483 3.430 2.262 2.190 2.508 0.293 18 0 "[ . 1 . 2 ]" 2
80 1 29 ASN QB 1 29 ASN HD21 3.162 2.108 3.162 2.397 2.240 2.698 . 0 0 "[ . 1 . 2 ]" 2
81 1 4 HIS HA 1 4 HIS HD2 3.899 2.600 3.899 3.527 2.515 4.826 0.927 10 2 "[ . + . 2 -]" 2
82 1 13 TYR QB 1 13 TYR QD . 2.248 3.372 2.227 2.164 2.315 0.084 15 0 "[ . 1 . 2 ]" 2
83 1 31 TYR HA 1 31 TYR QD 3.646 2.430 3.646 2.817 2.626 3.039 . 0 0 "[ . 1 . 2 ]" 2
84 1 31 TYR HB2 1 31 TYR QD 2.957 . 2.957 2.470 2.426 2.529 . 0 0 "[ . 1 . 2 ]" 2
85 1 31 TYR H 1 31 TYR QD 3.171 2.114 3.171 2.638 2.113 4.165 0.994 7 3 "[ -. + * . 2 ]" 2
86 1 11 ILE H 1 11 ILE MG 4.615 3.076 4.615 3.763 2.864 3.925 0.212 22 0 "[ . 1 . 2 ]" 2
87 1 17 THR H 1 17 THR HG1 3.472 2.315 3.472 2.400 1.833 2.986 0.482 9 0 "[ . 1 . 2 ]" 2
88 1 18 VAL H 1 18 VAL QG 3.295 2.197 3.295 2.132 1.943 2.769 0.254 21 0 "[ . 1 . 2 ]" 2
89 1 24 THR H 1 24 THR HG1 6.000 4.034 6.000 2.466 2.004 2.955 2.030 2 23 [*+*****************-***] 2
90 1 27 VAL H 1 27 VAL QG 2.879 . 2.879 2.152 1.904 2.614 0.015 15 0 "[ . 1 . 2 ]" 2
91 1 11 ILE HA 1 11 ILE MG 3.092 2.061 3.092 2.521 2.325 3.229 0.137 22 0 "[ . 1 . 2 ]" 2
92 1 27 VAL HA 1 27 VAL QG 2.894 . 2.894 2.306 2.214 2.369 . 0 0 "[ . 1 . 2 ]" 2
93 1 21 SER H 1 21 SER QB 2.510 . 2.510 2.448 2.223 3.143 0.633 6 3 "[* .+ - . 2 ]" 2
94 1 11 ILE HA 1 11 ILE QG . 2.060 2.561 2.378 2.043 2.557 0.017 20 0 "[ . 1 . 2 ]" 2
95 1 18 VAL HA 1 18 VAL QG 3.270 2.180 3.270 2.276 2.246 2.351 . 0 0 "[ . 1 . 2 ]" 2
96 1 30 PRO QB 1 30 PRO HG3 . 2.110 3.165 2.263 2.228 2.321 . 0 0 "[ . 1 . 2 ]" 2
97 1 30 PRO HD3 1 30 PRO HG2 2.945 . 2.945 2.921 2.699 3.041 0.096 4 0 "[ . 1 . 2 ]" 2
98 1 30 PRO HD3 1 30 PRO HG3 3.067 2.045 3.067 2.368 2.286 2.418 . 0 0 "[ . 1 . 2 ]" 2
99 1 8 CYS HA 1 8 CYS HB2 3.535 2.356 3.535 2.466 2.372 3.038 . 0 0 "[ . 1 . 2 ]" 2
100 1 11 ILE MD 1 31 TYR QE 6.000 . 6.000 4.548 3.538 5.720 . 0 0 "[ . 1 . 2 ]" 2
101 1 11 ILE HB 1 31 TYR QE 4.499 2.999 4.499 4.156 3.428 5.285 0.786 4 3 "[ +* 1 . 2 - ]" 2
102 1 17 THR H 1 18 VAL QG 6.000 4.927 6.000 3.849 2.590 4.442 2.337 6 21 "[*** *+*********** ****-]" 2
103 1 11 ILE HA 1 11 ILE MD 3.319 2.213 3.319 3.818 3.309 3.964 0.645 5 18 "[-***+* *1*********2* *]" 2
104 1 27 VAL HB 1 30 PRO QB 6.000 . 6.000 6.088 5.004 7.451 1.451 22 4 "[ . -1** . 2 + ]" 2
105 1 24 THR HA 1 24 THR HB 2.597 . 2.597 2.489 2.361 2.958 0.361 3 0 "[ . 1 . 2 ]" 2
106 1 16 PRO HA 1 16 PRO QB 2.423 . 2.423 2.266 2.184 2.305 . 0 0 "[ . 1 . 2 ]" 2
107 1 20 ALA HA 1 20 ALA MB 2.786 . 2.786 2.140 2.116 2.155 . 0 0 "[ . 1 . 2 ]" 2
108 1 16 PRO HA 1 16 PRO QG 2.914 . 2.914 2.863 2.629 3.525 0.611 15 4 "[ -. ** + 2 ]" 2
109 1 11 ILE HB 1 31 TYR HA 3.494 2.330 3.494 2.349 2.107 2.759 0.223 6 0 "[ . 1 . 2 ]" 2
110 1 33 SER H 1 33 SER QB 3.746 2.497 3.746 2.555 2.238 3.229 0.259 21 0 "[ . 1 . 2 ]" 2
111 1 28 LEU HB2 1 28 LEU QD . 2.561 3.686 2.160 2.132 2.186 0.429 3 0 "[ . 1 . 2 ]" 2
112 1 36 LEU H 1 36 LEU QD 5.976 3.984 5.976 2.806 2.022 3.213 1.962 18 23 [**********-******+*****] 2
113 1 33 SER HA 1 34 GLN H 3.071 2.047 3.071 2.170 2.071 2.310 . 0 0 "[ . 1 . 2 ]" 2
114 1 34 GLN H 1 34 GLN QB 2.703 . 2.703 2.407 2.208 2.650 . 0 0 "[ . 1 . 2 ]" 2
115 1 34 GLN QE 1 34 GLN QG 2.962 2.220 2.962 2.284 2.174 2.391 0.046 7 0 "[ . 1 . 2 ]" 2
116 1 31 TYR H 1 31 TYR HB3 4.905 3.270 4.905 3.632 2.552 4.194 0.718 7 1 "[ . + 1 . 2 ]" 2
117 1 31 TYR HA 1 32 TYR H 3.030 2.020 3.030 3.208 2.382 3.624 0.594 10 4 "[ *.- + * 2 ]" 2
118 1 29 ASN H 1 29 ASN QB 3.476 2.318 3.476 2.891 2.388 3.338 . 0 0 "[ . 1 . 2 ]" 2
119 1 5 ALA H 1 5 ALA MB 2.864 . 2.864 2.290 2.156 2.662 . 0 0 "[ . 1 . 2 ]" 2
120 1 5 ALA H 1 5 ALA HA 2.870 . 2.870 2.871 2.579 3.007 0.137 9 0 "[ . 1 . 2 ]" 2
121 1 5 ALA HA 1 6 GLY H 2.537 . 2.537 2.410 2.149 3.139 0.602 11 1 "[ . 1+ . 2 ]" 2
122 1 30 PRO HD2 1 30 PRO HG3 3.205 2.137 3.205 2.806 2.662 3.029 . 0 0 "[ . 1 . 2 ]" 2
123 1 31 TYR HB3 1 31 TYR QD 2.826 . 2.826 2.441 2.376 2.499 . 0 0 "[ . 1 . 2 ]" 2
124 1 28 LEU HB2 1 29 ASN H 3.086 2.057 3.086 2.359 2.104 2.696 . 0 0 "[ . 1 . 2 ]" 2
125 1 5 ALA MB 1 6 GLY H 3.984 2.656 3.984 3.232 1.876 3.786 0.780 21 2 "[ . 1- . 2+ ]" 2
126 1 5 ALA HA 1 5 ALA MB 2.380 . 2.380 2.139 2.120 2.157 . 0 0 "[ . 1 . 2 ]" 2
127 1 7 GLN HA 1 7 GLN QG 2.946 . 2.946 2.354 2.252 2.446 . 0 0 "[ . 1 . 2 ]" 2
128 1 6 GLY H 1 7 GLN H 6.000 . 6.000 3.942 2.960 4.711 . 0 0 "[ . 1 . 2 ]" 2
129 1 34 GLN QE 1 36 LEU QD 6.000 5.993 6.000 3.749 1.990 4.370 4.003 7 23 [******+**********-*****] 2
130 1 1 THR HG1 1 21 SER H 3.841 2.561 3.841 3.597 2.037 5.203 1.362 1 5 "[+ .* -** . 2 ]" 2
131 1 13 TYR QD 1 17 THR HG1 3.761 2.508 3.761 2.965 2.420 3.767 0.088 10 0 "[ . 1 . 2 ]" 2
132 1 34 GLN QG 1 35 CYS H 3.177 2.118 3.177 2.528 2.249 2.979 . 0 0 "[ . 1 . 2 ]" 2
133 1 28 LEU H 1 29 ASN H 2.450 . 2.450 2.668 2.209 3.299 0.849 19 2 "[ . 1- . +2 ]" 2
134 1 17 THR H 1 18 VAL HB 3.360 2.240 3.360 3.798 3.230 4.966 1.606 16 9 "[* *.* * **+ * 2- ]" 2
135 1 3 SER H 1 3 SER QB 3.325 2.216 3.325 2.558 2.265 3.007 . 0 0 "[ . 1 . 2 ]" 2
136 1 33 SER QB 1 34 GLN H 3.728 2.485 3.728 3.716 3.363 3.900 0.172 20 0 "[ . 1 . 2 ]" 2
137 1 26 GLN QE 1 36 LEU QD 5.436 3.624 5.436 4.086 2.826 4.731 0.798 21 1 "[ . 1 . 2+ ]" 2
138 1 26 GLN QE 1 36 LEU QB 4.119 2.746 4.119 4.331 3.281 5.659 1.540 20 8 "[ * .* * 1 ** - + * ]" 2
139 1 19 CYS H 1 19 CYS QB 2.736 . 2.736 2.448 2.149 3.267 0.531 16 1 "[ . 1 .+ 2 ]" 2
140 1 18 VAL HA 1 19 CYS H 2.811 . 2.811 2.180 2.108 2.369 . 0 0 "[ . 1 . 2 ]" 2
141 1 9 GLY QA 1 10 GLY H 3.147 2.098 3.147 2.338 2.142 2.694 . 0 0 "[ . 1 . 2 ]" 2
142 1 29 ASN QB 1 30 PRO HD3 6.000 . 6.000 3.550 2.388 3.879 . 0 0 "[ . 1 . 2 ]" 2
143 1 29 ASN QB 1 30 PRO HD2 2.659 . 2.659 2.328 2.117 2.687 0.028 7 0 "[ . 1 . 2 ]" 2
144 1 31 TYR HA 1 31 TYR HB2 3.693 2.462 3.693 3.007 2.532 3.044 . 0 0 "[ . 1 . 2 ]" 2
145 1 11 ILE MD 1 11 ILE MG 2.454 . 2.454 2.073 1.954 2.208 . 0 0 "[ . 1 . 2 ]" 2
146 1 24 THR H 1 36 LEU H 6.000 . 6.000 4.804 3.091 7.319 1.319 22 2 "[ . - 1 . 2 + ]" 2
147 1 23 THR HB 1 24 THR H 6.000 4.215 6.000 4.144 3.646 4.702 0.569 3 1 "[ + . 1 . 2 ]" 2
148 1 23 THR HB 1 23 THR HG1 2.307 . 2.307 2.015 1.924 2.097 . 0 0 "[ . 1 . 2 ]" 2
149 1 34 GLN HA 1 36 LEU QD 4.188 2.792 4.188 4.203 3.982 4.808 0.620 23 1 "[ . 1 . 2 +]" 2
150 1 15 GLY HA3 1 16 PRO QD 3.205 2.137 3.205 2.347 2.093 3.185 0.044 6 0 "[ . 1 . 2 ]" 2
151 1 26 GLN H 1 26 GLN QG 3.268 2.179 3.268 3.761 2.462 4.260 0.992 18 16 "[**-** * ** * .* +*****]" 2
152 1 25 CYS HA 1 26 GLN H 2.594 . 2.594 2.280 2.099 2.747 0.153 16 0 "[ . 1 . 2 ]" 2
153 1 2 GLN HA 1 2 GLN QE 2.597 . 2.597 3.203 2.138 4.238 1.641 6 12 "[* *-+***1 ** ** 2 *]" 2
154 1 26 GLN HA 1 26 GLN QE 2.861 . 2.861 2.959 2.095 4.247 1.386 8 4 "[ -* + 1 . * ]" 2
155 1 1 THR HA 1 2 GLN H 3.280 2.186 3.280 2.598 2.134 3.578 0.298 12 0 "[ . 1 . 2 ]" 2
156 1 1 THR HB 1 2 GLN H 4.068 2.712 4.068 3.233 2.028 4.213 0.684 5 1 "[ + 1 . 2 ]" 2
157 1 26 GLN HA 1 27 VAL H 3.267 2.178 3.267 2.373 2.064 2.908 0.114 3 0 "[ . 1 . 2 ]" 2
158 1 32 TYR QD 1 34 GLN QB 3.452 2.302 3.452 3.278 2.401 4.183 0.731 21 2 "[ - . 1 . 2+ ]" 2
159 1 32 TYR QE 1 34 GLN QG 3.682 2.454 3.682 2.893 2.318 3.890 0.208 7 0 "[ . 1 . 2 ]" 2
160 1 30 PRO QB 1 31 TYR QD 3.737 2.492 3.737 3.349 2.484 5.398 1.661 7 1 "[ . + 1 . 2 ]" 2
161 1 26 GLN QB 1 36 LEU QD . 2.478 3.717 2.809 1.910 4.131 0.568 18 1 "[ . 1 . + 2 ]" 2
162 1 11 ILE HB 1 32 TYR HA 4.138 2.759 4.138 5.874 4.272 6.647 2.509 1 21 "[+**-******* ********* *]" 2
163 1 11 ILE HB 1 13 TYR QB 6.000 . 6.000 6.171 5.023 7.651 1.651 15 5 "[* - . 1 *+ * 2 ]" 2
164 1 11 ILE MD 1 30 PRO HA 6.000 . 6.000 3.404 2.400 4.842 . 0 0 "[ . 1 . 2 ]" 2
165 1 34 GLN QB 1 34 GLN QG 2.738 . 2.738 2.117 1.973 2.142 . 0 0 "[ . 1 . 2 ]" 2
166 1 26 GLN H 1 26 GLN HA 3.479 2.320 3.479 2.920 2.704 3.005 . 0 0 "[ . 1 . 2 ]" 2
167 1 22 GLY HA3 1 23 THR H 3.376 2.251 3.376 2.821 2.159 3.566 0.190 23 0 "[ . 1 . 2 ]" 2
168 1 17 THR H 1 17 THR HB 2.791 . 2.791 3.227 2.592 3.723 0.932 9 12 "[ ** . * +* -* .** ** * ]" 2
169 1 13 TYR HH 1 17 THR HB 3.561 2.374 3.561 3.563 2.304 6.171 2.610 20 7 "[* . * ** - + * ]" 2
170 1 19 CYS QB 1 35 CYS HB3 6.000 . 6.000 3.389 2.494 4.371 . 0 0 "[ . 1 . 2 ]" 2
171 1 31 TYR HA 1 31 TYR HB3 3.945 2.630 3.945 2.499 2.389 3.045 0.241 18 0 "[ . 1 . 2 ]" 2
172 1 29 ASN H 1 32 TYR QD 2.911 . 2.911 4.526 3.230 5.400 2.489 6 20 "[****.+ * *-************]" 2
173 1 11 ILE HB 1 30 PRO HA 6.000 . 6.000 5.173 4.167 7.041 1.041 7 1 "[ . + 1 . 2 ]" 2
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