NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481146 |
1azh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1azh
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 ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 35 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 8 CYS SG 1 25 CYS SG . . 4.000 2.150 2.136 2.172 . 0 0 "[ . 1 ]" 1
2 1 19 CYS SG 1 35 CYS SG . . 4.000 2.152 2.138 2.164 . 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 173
_Distance_constraint_stats_list.Viol_count 822
_Distance_constraint_stats_list.Viol_total 6017.849
_Distance_constraint_stats_list.Viol_max 3.288
_Distance_constraint_stats_list.Viol_rms 0.3956
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1775
_Distance_constraint_stats_list.Viol_average_violations_only 0.5229
_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 5.987 1.094 2 2 "[ + . 1 - ]"
1 2 GLN 10.887 1.713 7 6 "[ * *- +* 1 * ]"
1 3 SER 0.000 0.000 . 0 "[ . 1 ]"
1 4 HIS 3.815 0.849 7 5 "[ * .-+ 1** ]"
1 5 ALA 2.726 0.748 11 2 "[ . 1+* ]"
1 6 GLY 2.085 0.748 11 2 "[ . 1+* ]"
1 7 GLN 20.807 1.165 7 12 "[ *****+ ****-*]"
1 8 CYS 18.299 1.165 7 11 "[ *****+ -*** *]"
1 9 GLY 22.695 1.471 11 11 "[ ** **-***+* *]"
1 10 GLY 2.363 0.636 7 1 "[ . + 1 ]"
1 11 ILE 62.360 2.527 12 14 [****-******+**]
1 12 GLY 1.304 0.461 3 0 "[ . 1 ]"
1 13 TYR 38.870 2.539 10 13 "[- *******+****]"
1 14 SER 0.707 0.288 7 0 "[ . 1 ]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 16 PRO 5.041 0.605 2 6 "[*+ .- * 1 **]"
1 17 THR 51.959 2.539 10 14 [*****-***+****]
1 18 VAL 30.640 1.410 7 14 [*****-+*******]
1 19 CYS 2.239 0.493 3 0 "[ . 1 ]"
1 20 ALA 7.987 1.216 2 5 "[ +* . * 1-* ]"
1 21 SER 23.445 1.493 10 10 "[*-* **** +** ]"
1 22 GLY 11.226 0.991 5 6 "[* +**- 1* ]"
1 23 THR 7.784 1.493 10 4 "[- .* * + ]"
1 24 THR 27.902 2.113 10 14 [-********+****]
1 25 CYS 6.536 0.631 2 5 "[ + *. 1-* *]"
1 26 GLN 42.173 2.036 6 14 [****-+********]
1 27 VAL 22.613 1.240 10 10 "[*** *- **+** ]"
1 28 LEU 24.972 1.584 4 14 [***+*********-]
1 29 ASN 31.343 3.054 4 14 [***+*********-]
1 30 PRO 12.142 1.240 10 8 "[** *- ***+ ]"
1 31 TYR 17.672 1.613 8 8 "[- *.* + ** **]"
1 32 TYR 68.618 3.054 4 14 [-**+**********]
1 33 SER 4.226 0.576 2 1 "[ + . 1 ]"
1 34 GLN 35.826 3.288 9 14 [********+-****]
1 35 CYS 5.080 0.742 3 5 "[ +-.* 1 ** ]"
1 36 LEU 75.179 3.288 9 14 [******-*+*****]
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 3.078 2.499 3.422 0.879 2 8 "[ +* .*- *** *]" 2
2 1 12 GLY H 1 13 TYR H 3.197 2.131 3.197 2.885 2.381 3.658 0.461 3 0 "[ . 1 ]" 2
3 1 17 THR H 1 18 VAL H 2.554 . 2.554 3.188 2.371 3.653 1.099 10 10 "[*** *- *+** *]" 2
4 1 22 GLY H 1 23 THR H 3.000 . 3.000 2.607 2.051 3.364 0.364 3 0 "[ . 1 ]" 2
5 1 31 TYR H 1 32 TYR H 6.000 . 6.000 3.176 2.660 4.484 . 0 0 "[ . 1 ]" 2
6 1 6 GLY QA 1 7 GLN H 2.687 . 2.687 2.270 2.116 2.517 . 0 0 "[ . 1 ]" 2
7 1 7 GLN HA 1 8 CYS H 2.441 . 2.441 2.281 2.190 2.389 . 0 0 "[ . 1 ]" 2
8 1 10 GLY HA2 1 11 ILE H 3.185 2.123 3.185 3.135 2.430 3.551 0.366 3 0 "[ . 1 ]" 2
9 1 10 GLY HA3 1 11 ILE H 2.406 . 2.406 2.334 2.185 3.042 0.636 7 1 "[ . + 1 ]" 2
10 1 11 ILE HA 1 12 GLY H 2.395 . 2.395 2.204 2.117 2.371 . 0 0 "[ . 1 ]" 2
11 1 13 TYR HA 1 14 SER H 3.021 2.014 3.021 2.295 2.091 2.597 . 0 0 "[ . 1 ]" 2
12 1 16 PRO HA 1 17 THR H 2.502 . 2.502 2.492 2.120 2.956 0.454 3 0 "[ . 1 ]" 2
13 1 21 SER HA 1 22 GLY H 2.511 . 2.511 2.381 2.144 2.773 0.262 5 0 "[ . 1 ]" 2
14 1 27 VAL HA 1 28 LEU H 2.396 . 2.396 2.182 2.124 2.259 . 0 0 "[ . 1 ]" 2
15 1 11 ILE HA 1 13 TYR H 3.185 2.124 3.185 4.140 3.623 4.466 1.281 7 13 "[* ****+**-****]" 2
16 1 21 SER HA 1 23 THR H 3.744 2.496 3.744 4.182 3.558 5.237 1.493 10 3 "[ .- * + ]" 2
17 1 19 CYS QB 1 20 ALA H 3.725 2.484 3.725 2.917 1.991 3.440 0.493 3 0 "[ . 1 ]" 2
18 1 20 ALA MB 1 21 SER H 2.981 . 2.981 2.112 1.901 2.586 0.086 12 0 "[ . 1 ]" 2
19 1 21 SER QB 1 22 GLY H 2.956 . 2.956 3.401 2.578 3.947 0.991 5 6 "[* +**- 1* ]" 2
20 1 24 THR HB 1 25 CYS H 3.690 2.460 3.690 3.661 2.119 4.321 0.631 2 5 "[ + *. 1-* *]" 2
21 1 26 GLN HB3 1 27 VAL H 3.703 2.469 3.703 3.467 2.040 4.215 0.512 5 1 "[ + 1 ]" 2
22 1 28 LEU QB 1 29 ASN H . 2.057 3.086 2.128 1.833 2.427 0.224 10 0 "[ . 1 ]" 2
23 1 28 LEU H 1 33 SER HA 3.959 2.639 3.959 3.578 2.968 4.124 0.165 11 0 "[ . 1 ]" 2
24 1 9 GLY QA 1 13 TYR QD 3.495 2.330 3.495 4.141 2.693 4.966 1.471 11 9 "[ * ***-**+ *]" 2
25 1 13 TYR QE 1 17 THR HG1 4.317 2.878 4.317 2.541 2.127 2.915 0.751 12 3 "[ *. 1 + -]" 2
26 1 28 LEU QB 1 32 TYR QD 4.308 2.872 4.308 3.930 2.752 5.211 0.903 4 1 "[ +. 1 ]" 2
27 1 28 LEU QD 1 32 TYR QD 2.748 2.189 2.748 3.339 2.156 4.332 1.584 4 8 "[ +*** 1*-**]" 2
28 1 28 LEU QD 1 32 TYR QE 3.737 2.491 3.737 3.302 2.284 3.978 0.241 7 0 "[ . 1 ]" 2
29 1 7 GLN QG 1 8 CYS H 2.939 . 2.939 3.708 3.067 4.104 1.165 7 11 "[ *****+ -*** *]" 2
30 1 7 GLN QG 1 9 GLY H . 2.918 3.318 2.980 2.216 3.885 0.702 9 2 "[ - . +1 ]" 2
31 1 11 ILE MG 1 12 GLY H 3.768 2.512 3.768 3.120 2.511 3.757 0.001 4 0 "[ . 1 ]" 2
32 1 23 THR HG1 1 24 THR H 6.000 . 6.000 3.853 2.256 4.238 . 0 0 "[ . 1 ]" 2
33 1 24 THR HG1 1 25 CYS H 6.000 . 6.000 3.933 3.444 4.207 . 0 0 "[ . 1 ]" 2
34 1 27 VAL QG 1 28 LEU H 3.466 2.311 3.466 2.591 2.093 3.376 0.218 13 0 "[ . 1 ]" 2
35 1 27 VAL QG 1 29 ASN H 3.004 2.003 3.004 3.141 2.583 4.156 1.152 3 2 "[ + . - ]" 2
36 1 11 ILE H 1 31 TYR HA 3.034 2.023 3.034 3.328 2.481 4.647 1.613 8 5 "[ .* + ** - ]" 2
37 1 9 GLY H 1 33 SER QB 3.712 2.475 3.712 3.523 2.877 4.288 0.576 2 1 "[ + . 1 ]" 2
38 1 11 ILE MD 1 30 PRO QB 4.255 2.836 4.255 2.807 2.110 3.615 0.726 4 3 "[ +- * 1 ]" 2
39 1 11 ILE HB 1 31 TYR QD 4.535 3.023 4.535 3.403 2.812 4.441 0.211 3 0 "[ . 1 ]" 2
40 1 11 ILE MG 1 31 TYR QD 4.029 2.686 4.029 3.108 2.572 3.672 0.114 3 0 "[ . 1 ]" 2
41 1 11 ILE MG 1 31 TYR QE 3.469 2.313 3.469 2.802 2.301 3.447 0.012 4 0 "[ . 1 ]" 2
42 1 7 GLN QB 1 32 TYR QE 3.483 2.322 3.483 3.611 2.604 4.641 1.158 2 5 "[ +* .* * - ]" 2
43 1 32 TYR QE 1 34 GLN QB 2.985 . 2.985 2.473 2.156 3.044 0.059 3 0 "[ . 1 ]" 2
44 1 6 GLY H 1 6 GLY QA 2.596 . 2.596 2.298 2.179 2.465 . 0 0 "[ . 1 ]" 2
45 1 9 GLY H 1 9 GLY QA . 2.452 3.417 2.358 2.213 2.533 0.239 1 0 "[ . 1 ]" 2
46 1 10 GLY H 1 10 GLY HA3 2.487 . 2.487 2.417 2.330 2.582 0.095 1 0 "[ . 1 ]" 2
47 1 12 GLY H 1 12 GLY HA2 2.804 . 2.804 2.334 2.277 2.529 . 0 0 "[ . 1 ]" 2
48 1 14 SER H 1 14 SER HA 3.866 2.578 3.866 2.943 2.760 3.018 . 0 0 "[ . 1 ]" 2
49 1 18 VAL H 1 18 VAL HA 3.293 2.195 3.293 2.893 2.801 2.991 . 0 0 "[ . 1 ]" 2
50 1 20 ALA H 1 20 ALA HA 3.011 2.007 3.011 2.851 2.724 2.989 . 0 0 "[ . 1 ]" 2
51 1 20 ALA HA 1 21 SER H 2.365 . 2.365 2.799 2.421 3.581 1.216 2 5 "[ +* . * 1-* ]" 2
52 1 22 GLY H 1 22 GLY HA2 2.638 . 2.638 2.852 2.564 3.025 0.387 6 0 "[ . 1 ]" 2
53 1 24 THR HA 1 25 CYS H 2.543 . 2.543 2.326 2.071 2.622 0.079 9 0 "[ . 1 ]" 2
54 1 27 VAL H 1 27 VAL HA 2.578 . 2.578 2.932 2.845 2.995 0.417 11 0 "[ . 1 ]" 2
55 1 31 TYR H 1 31 TYR HA 2.792 . 2.792 2.902 2.848 2.985 0.193 4 0 "[ . 1 ]" 2
56 1 8 CYS HA 1 8 CYS HB3 2.868 . 2.868 2.410 2.334 2.454 . 0 0 "[ . 1 ]" 2
57 1 18 VAL HA 1 18 VAL HB 3.153 2.102 3.153 2.467 2.339 3.038 . 0 0 "[ . 1 ]" 2
58 1 30 PRO HA 1 30 PRO QB 2.465 2.140 2.465 2.261 2.154 2.321 . 0 0 "[ . 1 ]" 2
59 1 33 SER HA 1 33 SER QB 3.014 2.009 3.014 2.351 2.316 2.412 . 0 0 "[ . 1 ]" 2
60 1 2 GLN H 1 2 GLN QB . 2.206 3.309 2.416 2.170 2.849 0.036 4 0 "[ . 1 ]" 2
61 1 4 HIS H 1 4 HIS QB 2.899 . 2.899 2.560 2.197 2.948 0.049 14 0 "[ . 1 ]" 2
62 1 7 GLN H 1 7 GLN QB 2.663 2.021 2.663 2.224 2.152 2.473 . 0 0 "[ . 1 ]" 2
63 1 11 ILE H 1 11 ILE HB 2.429 . 2.429 2.662 2.530 2.820 0.391 3 0 "[ . 1 ]" 2
64 1 13 TYR H 1 13 TYR QB 2.575 . 2.575 2.523 2.089 2.826 0.251 12 0 "[ . 1 ]" 2
65 1 14 SER H 1 14 SER QB 3.622 2.576 3.622 2.732 2.288 3.170 0.288 7 0 "[ . 1 ]" 2
66 1 18 VAL H 1 18 VAL HB 2.543 . 2.543 2.559 2.352 3.014 0.471 12 0 "[ . 1 ]" 2
67 1 20 ALA H 1 20 ALA MB 2.495 . 2.495 2.193 2.102 2.350 . 0 0 "[ . 1 ]" 2
68 1 24 THR H 1 24 THR HB 4.782 3.188 4.782 3.633 3.535 3.884 . 0 0 "[ . 1 ]" 2
69 1 25 CYS H 1 25 CYS HB3 2.690 . 2.690 2.725 2.541 2.985 0.295 7 0 "[ . 1 ]" 2
70 1 25 CYS H 1 25 CYS HB2 2.809 . 2.809 2.506 2.205 3.218 0.409 7 0 "[ . 1 ]" 2
71 1 26 GLN H 1 26 GLN HB2 2.858 . 2.858 2.973 2.242 3.823 0.965 4 1 "[ +. 1 ]" 2
72 1 27 VAL H 1 27 VAL HB 2.543 . 2.543 2.996 2.168 3.516 0.973 9 8 "[*** .- +*** ]" 2
73 1 28 LEU H 1 28 LEU QB . 2.296 2.513 2.455 2.206 2.885 0.372 10 0 "[ . 1 ]" 2
74 1 32 TYR H 1 32 TYR HB3 3.317 2.211 3.317 3.168 2.509 3.648 0.331 11 0 "[ . 1 ]" 2
75 1 32 TYR H 1 32 TYR HB2 3.940 2.627 3.940 3.441 2.542 4.184 0.244 6 0 "[ . 1 ]" 2
76 1 35 CYS H 1 35 CYS HB2 2.733 . 2.733 2.923 2.035 3.475 0.742 3 5 "[ +-.* 1 ** ]" 2
77 1 35 CYS H 1 35 CYS HB3 3.617 2.412 3.617 2.832 2.377 3.688 0.071 9 0 "[ . 1 ]" 2
78 1 36 LEU H 1 36 LEU QB 3.964 2.643 3.964 2.751 2.314 3.298 0.329 10 0 "[ . 1 ]" 2
79 1 7 GLN QE 1 7 GLN QG . 2.483 3.430 2.288 2.182 2.875 0.301 1 0 "[ . 1 ]" 2
80 1 29 ASN QB 1 29 ASN HD21 3.162 2.108 3.162 2.353 2.213 2.851 . 0 0 "[ . 1 ]" 2
81 1 4 HIS HA 1 4 HIS HD2 3.899 2.600 3.899 3.851 2.809 4.748 0.849 7 5 "[ * .-+ 1** ]" 2
82 1 13 TYR QB 1 13 TYR QD . 2.248 3.372 2.217 2.171 2.299 0.077 2 0 "[ . 1 ]" 2
83 1 31 TYR HA 1 31 TYR QD 3.646 2.430 3.646 2.807 2.325 3.148 0.105 13 0 "[ . 1 ]" 2
84 1 31 TYR HB2 1 31 TYR QD 2.957 . 2.957 2.547 2.412 2.818 . 0 0 "[ . 1 ]" 2
85 1 31 TYR H 1 31 TYR QD 3.171 2.114 3.171 2.401 2.102 2.839 0.012 12 0 "[ . 1 ]" 2
86 1 11 ILE H 1 11 ILE MG 4.615 3.076 4.615 3.864 3.815 3.965 . 0 0 "[ . 1 ]" 2
87 1 17 THR H 1 17 THR HG1 3.472 2.315 3.472 2.265 1.787 2.998 0.528 11 2 "[- . 1+ ]" 2
88 1 18 VAL H 1 18 VAL QG 3.295 2.197 3.295 2.114 1.945 2.525 0.252 9 0 "[ . 1 ]" 2
89 1 24 THR H 1 24 THR HG1 6.000 4.034 6.000 2.509 1.921 2.695 2.113 10 14 [*********+***-] 2
90 1 27 VAL H 1 27 VAL QG 2.879 . 2.879 2.327 1.886 2.901 0.033 13 0 "[ . 1 ]" 2
91 1 11 ILE HA 1 11 ILE MG 3.092 2.061 3.092 2.390 2.336 2.485 . 0 0 "[ . 1 ]" 2
92 1 27 VAL HA 1 27 VAL QG 2.894 . 2.894 2.272 2.126 2.383 . 0 0 "[ . 1 ]" 2
93 1 21 SER H 1 21 SER QB 2.510 . 2.510 2.504 2.183 3.049 0.539 2 1 "[ + . 1 ]" 2
94 1 11 ILE HA 1 11 ILE QG . 2.060 2.561 2.456 2.326 2.524 . 0 0 "[ . 1 ]" 2
95 1 18 VAL HA 1 18 VAL QG 3.270 2.180 3.270 2.257 2.150 2.350 0.030 13 0 "[ . 1 ]" 2
96 1 30 PRO QB 1 30 PRO HG3 . 2.110 3.165 2.295 2.230 2.335 . 0 0 "[ . 1 ]" 2
97 1 30 PRO HD3 1 30 PRO HG2 2.945 . 2.945 2.816 2.682 3.046 0.101 5 0 "[ . 1 ]" 2
98 1 30 PRO HD3 1 30 PRO HG3 3.067 2.045 3.067 2.356 2.309 2.429 . 0 0 "[ . 1 ]" 2
99 1 28 LEU QB 1 28 LEU QD . 2.561 3.686 1.947 1.866 1.989 0.695 1 14 [+*-***********] 2
100 1 8 CYS HA 1 8 CYS HB2 3.535 2.356 3.535 2.536 2.383 3.050 . 0 0 "[ . 1 ]" 2
101 1 11 ILE MD 1 31 TYR QE 6.000 . 6.000 4.003 2.777 5.416 . 0 0 "[ . 1 ]" 2
102 1 11 ILE HB 1 31 TYR QE 4.499 2.999 4.499 4.203 3.142 5.209 0.710 10 2 "[ . - + ]" 2
103 1 17 THR H 1 18 VAL QG 6.000 4.927 6.000 4.170 3.517 4.665 1.410 7 7 "[ *.*+* 1-* *]" 2
104 1 11 ILE HA 1 11 ILE MD 3.319 2.213 3.319 3.883 3.784 3.930 0.611 8 13 "[*-*****+ *****]" 2
105 1 27 VAL HB 1 30 PRO QB 6.000 . 6.000 6.099 5.126 7.240 1.240 10 3 "[ - . * + ]" 2
106 1 24 THR HA 1 24 THR HB 2.597 . 2.597 2.525 2.365 2.597 . 0 0 "[ . 1 ]" 2
107 1 16 PRO HA 1 16 PRO QB 2.423 . 2.423 2.243 2.175 2.291 . 0 0 "[ . 1 ]" 2
108 1 20 ALA HA 1 20 ALA MB 2.786 . 2.786 2.151 2.132 2.161 . 0 0 "[ . 1 ]" 2
109 1 16 PRO HA 1 16 PRO QG 2.914 . 2.914 3.081 2.548 3.519 0.605 2 6 "[*+ .- * 1 **]" 2
110 1 11 ILE HB 1 31 TYR HA 3.494 2.330 3.494 2.406 2.108 3.686 0.222 2 0 "[ . 1 ]" 2
111 1 33 SER H 1 33 SER QB 3.746 2.497 3.746 2.609 2.209 3.255 0.288 14 0 "[ . 1 ]" 2
112 1 36 LEU H 1 36 LEU QD 5.976 3.984 5.976 2.362 1.947 2.919 2.037 1 14 [+********-****] 2
113 1 33 SER HA 1 34 GLN H 3.071 2.047 3.071 2.261 2.125 2.733 . 0 0 "[ . 1 ]" 2
114 1 34 GLN H 1 34 GLN QB 2.703 . 2.703 2.429 2.216 2.975 0.272 9 0 "[ . 1 ]" 2
115 1 34 GLN QE 1 34 GLN QG 2.962 2.220 2.962 2.284 2.188 2.615 0.032 11 0 "[ . 1 ]" 2
116 1 31 TYR H 1 31 TYR HB3 4.905 3.270 4.905 3.607 3.531 3.702 . 0 0 "[ . 1 ]" 2
117 1 31 TYR HA 1 32 TYR H 3.030 2.020 3.030 3.195 2.305 3.687 0.657 4 3 "[- +. 1 *]" 2
118 1 29 ASN H 1 29 ASN QB 3.476 2.318 3.476 2.864 2.432 3.233 . 0 0 "[ . 1 ]" 2
119 1 5 ALA H 1 5 ALA MB 2.864 . 2.864 2.340 2.187 2.720 . 0 0 "[ . 1 ]" 2
120 1 5 ALA H 1 5 ALA HA 2.870 . 2.870 2.886 2.675 2.992 0.122 11 0 "[ . 1 ]" 2
121 1 5 ALA HA 1 6 GLY H 2.537 . 2.537 2.332 2.151 3.057 0.520 11 1 "[ . 1+ ]" 2
122 1 30 PRO HD2 1 30 PRO HG3 3.205 2.137 3.205 2.917 2.651 3.041 . 0 0 "[ . 1 ]" 2
123 1 31 TYR HB3 1 31 TYR QD 2.826 . 2.826 2.439 2.349 2.487 . 0 0 "[ . 1 ]" 2
124 1 5 ALA MB 1 6 GLY H 3.984 2.656 3.984 3.124 1.908 3.751 0.748 11 2 "[ . 1+- ]" 2
125 1 5 ALA HA 1 5 ALA MB 2.380 . 2.380 2.145 2.118 2.192 . 0 0 "[ . 1 ]" 2
126 1 7 GLN HA 1 7 GLN QG 2.946 . 2.946 2.464 2.290 2.564 . 0 0 "[ . 1 ]" 2
127 1 6 GLY H 1 7 GLN H 6.000 . 6.000 3.643 2.780 4.597 . 0 0 "[ . 1 ]" 2
128 1 34 GLN QE 1 36 LEU QD 6.000 5.993 6.000 3.804 2.705 4.534 3.288 9 14 [********+-****] 2
129 1 1 THR HG1 1 21 SER H 3.841 2.561 3.841 3.360 2.161 4.935 1.094 2 1 "[ + . 1 ]" 2
130 1 13 TYR QD 1 17 THR HG1 3.761 2.508 3.761 3.045 2.358 3.618 0.150 5 0 "[ . 1 ]" 2
131 1 34 GLN QG 1 35 CYS H 3.177 2.118 3.177 2.401 1.961 3.235 0.157 9 0 "[ . 1 ]" 2
132 1 28 LEU H 1 29 ASN H 2.450 . 2.450 2.611 2.253 3.221 0.771 3 3 "[ + .* 1 -]" 2
133 1 17 THR H 1 18 VAL HB 3.360 2.240 3.360 3.872 2.894 4.718 1.358 13 8 "[*** * **- + ]" 2
134 1 3 SER H 1 3 SER QB 3.325 2.216 3.325 2.693 2.305 3.179 . 0 0 "[ . 1 ]" 2
135 1 33 SER QB 1 34 GLN H 3.728 2.485 3.728 3.775 3.506 4.110 0.382 1 0 "[ . 1 ]" 2
136 1 26 GLN QE 1 36 LEU QD 5.436 3.624 5.436 3.757 2.031 4.936 1.593 1 3 "[+ -. *1 ]" 2
137 1 26 GLN QE 1 36 LEU QB 4.119 2.746 4.119 4.832 3.596 6.155 2.036 6 7 "[ - .+ * 1****]" 2
138 1 19 CYS H 1 19 CYS QB 2.736 . 2.736 2.442 2.081 3.096 0.360 13 0 "[ . 1 ]" 2
139 1 18 VAL HA 1 19 CYS H 2.811 . 2.811 2.213 2.079 2.402 . 0 0 "[ . 1 ]" 2
140 1 9 GLY QA 1 10 GLY H 3.147 2.098 3.147 2.257 2.137 2.472 . 0 0 "[ . 1 ]" 2
141 1 29 ASN QB 1 30 PRO HD3 6.000 . 6.000 3.411 2.625 3.737 . 0 0 "[ . 1 ]" 2
142 1 29 ASN QB 1 30 PRO HD2 2.659 . 2.659 2.380 2.103 2.897 0.238 11 0 "[ . 1 ]" 2
143 1 31 TYR HA 1 31 TYR HB2 3.693 2.462 3.693 3.032 3.020 3.053 . 0 0 "[ . 1 ]" 2
144 1 11 ILE MD 1 11 ILE MG 2.454 . 2.454 2.069 1.988 2.115 . 0 0 "[ . 1 ]" 2
145 1 24 THR H 1 36 LEU H 6.000 . 6.000 4.574 3.639 6.591 0.591 9 1 "[ . +1 ]" 2
146 1 23 THR HB 1 24 THR H 6.000 4.215 6.000 4.316 3.684 4.632 0.531 1 1 "[+ . 1 ]" 2
147 1 23 THR HB 1 23 THR HG1 2.307 . 2.307 2.017 1.880 2.117 . 0 0 "[ . 1 ]" 2
148 1 34 GLN HA 1 36 LEU QD 4.188 2.792 4.188 4.182 3.279 4.524 0.336 10 0 "[ . 1 ]" 2
149 1 15 GLY HA3 1 16 PRO QD 3.205 2.137 3.205 2.486 2.155 3.187 . 0 0 "[ . 1 ]" 2
150 1 26 GLN H 1 26 GLN QG 3.268 2.179 3.268 4.006 3.119 4.218 0.950 12 13 "[*** *****-*+**]" 2
151 1 25 CYS HA 1 26 GLN H 2.594 . 2.594 2.403 2.216 2.670 0.076 6 0 "[ . 1 ]" 2
152 1 2 GLN HA 1 2 GLN QE 2.597 . 2.597 2.967 2.032 4.310 1.713 7 6 "[ * *- +* 1 * ]" 2
153 1 26 GLN HA 1 26 GLN QE 2.861 . 2.861 3.009 2.024 4.793 1.932 4 6 "[* +- * *1 * ]" 2
154 1 1 THR HA 1 2 GLN H 3.280 2.186 3.280 2.845 2.204 3.665 0.385 12 0 "[ . 1 ]" 2
155 1 1 THR HB 1 2 GLN H 4.068 2.712 4.068 3.275 2.053 4.533 0.659 13 1 "[ . 1 + ]" 2
156 1 26 GLN HA 1 27 VAL H 3.267 2.178 3.267 2.612 2.214 3.520 0.253 1 0 "[ . 1 ]" 2
157 1 32 TYR QD 1 34 GLN QB 3.452 2.302 3.452 2.877 2.251 3.314 0.051 10 0 "[ . 1 ]" 2
158 1 32 TYR QE 1 34 GLN QG 3.682 2.454 3.682 2.445 2.123 3.199 0.331 11 0 "[ . 1 ]" 2
159 1 30 PRO QB 1 31 TYR QD 3.737 2.492 3.737 3.127 2.442 4.193 0.456 5 0 "[ . 1 ]" 2
160 1 26 GLN HB3 1 36 LEU QD 6.000 . 6.000 2.642 2.007 3.506 . 0 0 "[ . 1 ]" 2
161 1 26 GLN HB2 1 36 LEU QD 3.717 2.478 3.717 3.243 2.078 4.543 0.826 5 3 "[ *+ - 1 ]" 2
162 1 11 ILE HB 1 32 TYR HA 4.138 2.759 4.138 5.587 4.680 6.665 2.527 12 14 [***********+-*] 2
163 1 11 ILE HB 1 13 TYR QB 6.000 . 6.000 5.659 5.096 6.125 0.125 7 0 "[ . 1 ]" 2
164 1 11 ILE MD 1 30 PRO HA 6.000 . 6.000 3.867 3.076 4.869 . 0 0 "[ . 1 ]" 2
165 1 34 GLN QB 1 34 GLN QG 2.738 . 2.738 2.078 1.916 2.143 . 0 0 "[ . 1 ]" 2
166 1 26 GLN H 1 26 GLN HA 3.479 2.320 3.479 2.977 2.831 3.005 . 0 0 "[ . 1 ]" 2
167 1 22 GLY HA3 1 23 THR H 3.376 2.251 3.376 2.587 2.364 2.896 . 0 0 "[ . 1 ]" 2
168 1 17 THR H 1 17 THR HB 2.791 . 2.791 3.319 2.424 3.825 1.034 7 9 "[*- **+* ** * ]" 2
169 1 13 TYR HH 1 17 THR HB 3.561 2.374 3.561 3.566 2.236 6.100 2.539 10 4 "[- * +* ]" 2
170 1 19 CYS QB 1 35 CYS HB3 6.000 . 6.000 3.281 2.505 4.355 . 0 0 "[ . 1 ]" 2
171 1 31 TYR HA 1 31 TYR HB3 3.945 2.630 3.945 2.478 2.358 2.558 0.272 4 0 "[ . 1 ]" 2
172 1 29 ASN H 1 32 TYR QD 2.911 . 2.911 4.650 4.040 5.965 3.054 4 14 [***+****-*****] 2
173 1 11 ILE HB 1 30 PRO HA 6.000 . 6.000 5.470 4.631 6.891 0.891 9 3 "[*- . +1 ]" 2
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