NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653574 |
6xti   |
34479 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xti
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 144
_Distance_constraint_stats_list.Viol_count 490
_Distance_constraint_stats_list.Viol_total 2212.465
_Distance_constraint_stats_list.Viol_max 1.624
_Distance_constraint_stats_list.Viol_rms 0.1276
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0384
_Distance_constraint_stats_list.Viol_average_violations_only 0.2258
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 3.206 0.120 20 0 "[ . 1 . 2]"
1 2 GLY 4.374 1.078 8 4 "[ . + 1 *. *-]"
1 3 GLY 9.943 1.078 8 5 "[ . + 1 * *. -*]"
1 4 GLY 5.086 0.673 12 2 "[ . 1 + . -2]"
1 5 ARG 23.055 1.128 8 12 "[ * ** *+ 1* *** - **]"
1 6 GLY 6.165 0.557 13 2 "[ . 1 +-. 2]"
1 7 TYR 11.596 0.920 9 6 "[ .* +1* .*- *]"
1 8 GLU 19.652 0.920 9 11 "[* * . +1 ****** -*]"
1 9 TYR 12.992 0.824 17 6 "[ * . 1 * ** + -2]"
1 10 ASN 6.263 0.446 2 0 "[ . 1 . 2]"
1 11 LYS 13.447 0.646 5 3 "[ - + 1 . *]"
1 12 GLN 8.761 0.502 14 1 "[ . 1 +. 2]"
1 13 CYS 22.372 0.894 9 5 "[ * . *+1 - *2]"
1 14 LEU 7.677 0.616 1 2 "[+ . 1 - . 2]"
1 15 ILE 9.857 1.624 10 3 "[ * . + . *2]"
1 16 PHE 7.615 1.624 10 3 "[ * . + . *2]"
1 17 CYS 8.893 0.894 9 4 "[ * . +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 1 GLY CA 1 8 GLU CD 2.400 . 2.400 2.499 2.457 2.520 0.120 20 0 "[ . 1 . 2]" 1
2 1 1 GLY N 1 8 GLU CD 1.600 . 1.600 1.349 1.344 1.351 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY N 1 8 GLU CG 2.400 . 2.400 2.461 2.407 2.491 0.091 20 0 "[ . 1 . 2]" 1
4 1 2 GLY H 1 2 GLY QA 2.770 . 2.770 2.407 2.218 2.522 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY H 1 3 GLY H 3.110 . 3.110 2.921 1.899 4.188 1.078 8 4 "[ . + 1 *. *-]" 1
6 1 2 GLY QA 1 3 GLY H 2.980 . 2.980 2.658 2.112 2.958 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLY H 1 4 GLY H 3.720 . 3.720 3.519 2.216 4.393 0.673 12 2 "[ . 1 + . -2]" 1
8 1 3 GLY H 1 13 CYS H 3.550 . 3.550 3.515 2.858 3.993 0.443 6 0 "[ . 1 . 2]" 1
9 1 3 GLY QA 1 4 GLY H 2.780 . 2.780 2.389 2.152 2.834 0.054 2 0 "[ . 1 . 2]" 1
10 1 4 GLY H 1 4 GLY QA 2.690 . 2.690 2.305 2.186 2.495 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLY H 1 5 ARG H 4.390 . 4.390 4.231 3.505 4.613 0.223 3 0 "[ . 1 . 2]" 1
12 1 4 GLY QA 1 5 ARG H 2.590 . 2.590 2.258 2.198 2.319 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLY QA 1 5 ARG HA 4.170 . 4.170 3.998 3.951 4.073 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLY HA2 1 5 ARG H 3.320 . 3.320 3.026 2.649 3.543 0.223 12 0 "[ . 1 . 2]" 1
15 1 4 GLY HA2 1 5 ARG HA 4.710 . 4.710 4.541 4.397 4.704 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY HA3 1 5 ARG H 3.320 . 3.320 2.354 2.226 2.532 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY HA3 1 5 ARG HA 4.710 . 4.710 4.443 4.341 4.514 . 0 0 "[ . 1 . 2]" 1
18 1 5 ARG H 1 5 ARG QB 2.850 . 2.850 2.789 2.336 3.215 0.365 14 0 "[ . 1 . 2]" 1
19 1 5 ARG H 1 5 ARG QD 3.290 . 3.290 3.554 2.802 4.418 1.128 8 9 "[ * ** + 1* - * * *]" 1
20 1 5 ARG H 1 5 ARG QG 4.280 . 4.280 3.115 2.168 4.223 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 6 GLY H 4.480 . 4.480 4.458 4.339 4.588 0.108 11 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 13 CYS QB 3.570 . 3.570 3.160 2.404 3.914 0.344 20 0 "[ . 1 . 2]" 1
23 1 5 ARG HA 1 5 ARG QG 2.860 . 2.860 2.826 2.188 3.439 0.579 13 10 "[ * * * 1* +** - **]" 1
24 1 5 ARG HA 1 6 GLY H 2.730 . 2.730 2.263 2.118 2.432 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 12 GLN HA 2.530 . 2.530 2.296 2.038 2.704 0.174 8 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 13 CYS H 3.030 . 3.030 3.190 2.698 3.804 0.774 8 1 "[ . + 1 . 2]" 1
27 1 5 ARG QB 1 5 ARG QD 2.710 . 2.710 2.267 2.100 2.541 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG QB 1 5 ARG QG 2.450 . 2.450 2.053 2.011 2.108 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG QB 1 6 GLY H 3.330 . 3.330 2.784 2.356 3.747 0.417 8 0 "[ . 1 . 2]" 1
30 1 5 ARG QG 1 6 GLY H 3.830 . 3.830 3.560 2.463 4.387 0.557 13 1 "[ . 1 + . 2]" 1
31 1 6 GLY H 1 12 GLN HA 3.550 . 3.550 3.566 3.167 4.052 0.502 14 1 "[ . 1 +. 2]" 1
32 1 6 GLY QA 1 13 CYS HA 3.200 . 3.200 3.018 2.412 3.343 0.143 15 0 "[ . 1 . 2]" 1
33 1 6 GLY QA 1 14 LEU H 3.840 . 3.840 3.577 2.921 4.319 0.479 1 0 "[ . 1 . 2]" 1
34 1 7 TYR HA 1 7 TYR QD 3.200 . 3.200 2.990 2.958 3.017 . 0 0 "[ . 1 . 2]" 1
35 1 7 TYR HA 1 7 TYR HE2 4.810 . 4.810 5.132 4.866 5.492 0.682 11 5 "[ .* 1+ .*- *]" 1
36 1 7 TYR QB 1 7 TYR HE2 4.800 . 4.800 4.480 4.417 4.532 . 0 0 "[ . 1 . 2]" 1
37 1 7 TYR QB 1 8 GLU H 3.400 . 3.400 2.064 1.615 3.001 . 0 0 "[ . 1 . 2]" 1
38 1 7 TYR QB 1 14 LEU H 4.030 . 4.030 3.686 2.971 4.331 0.301 6 0 "[ . 1 . 2]" 1
39 1 7 TYR QB 1 14 LEU QB 2.840 . 2.840 2.330 2.092 2.666 . 0 0 "[ . 1 . 2]" 1
40 1 7 TYR HB2 1 8 GLU H 3.800 . 3.800 3.536 3.235 4.024 0.224 9 0 "[ . 1 . 2]" 1
41 1 7 TYR HB2 1 14 LEU QD 5.250 . 5.250 3.596 3.104 3.990 . 0 0 "[ . 1 . 2]" 1
42 1 7 TYR HB3 1 8 GLU H 3.800 . 3.800 2.088 1.619 3.097 . 0 0 "[ . 1 . 2]" 1
43 1 7 TYR HB3 1 14 LEU QD 5.250 . 5.250 2.471 2.174 2.809 . 0 0 "[ . 1 . 2]" 1
44 1 7 TYR QD 1 8 GLU H 3.260 . 3.260 2.684 1.898 4.180 0.920 9 3 "[ . +1 .* -]" 1
45 1 7 TYR QD 1 14 LEU QD 3.520 . 3.520 2.794 2.296 3.611 0.091 13 0 "[ . 1 . 2]" 1
46 1 8 GLU H 1 8 GLU HA 2.900 . 2.900 2.400 2.243 2.837 . 0 0 "[ . 1 . 2]" 1
47 1 8 GLU H 1 8 GLU HB2 3.660 . 3.660 2.918 2.181 3.583 . 0 0 "[ . 1 . 2]" 1
48 1 8 GLU H 1 8 GLU HB3 3.660 . 3.660 3.544 2.585 3.924 0.264 4 0 "[ . 1 . 2]" 1
49 1 8 GLU H 1 8 GLU HG2 5.400 . 5.400 4.315 4.010 4.748 . 0 0 "[ . 1 . 2]" 1
50 1 8 GLU H 1 8 GLU QG 4.670 . 4.670 3.976 3.794 4.254 . 0 0 "[ . 1 . 2]" 1
51 1 8 GLU H 1 8 GLU HG3 5.400 . 5.400 4.704 4.280 5.317 . 0 0 "[ . 1 . 2]" 1
52 1 8 GLU H 1 14 LEU QB 3.590 . 3.590 2.470 1.746 3.873 0.283 13 0 "[ . 1 . 2]" 1
53 1 8 GLU HA 1 9 TYR H 2.710 . 2.710 2.688 2.002 3.534 0.824 17 6 "[ * . 1 * ** + -2]" 1
54 1 8 GLU HA 1 14 LEU QB 3.280 . 3.280 3.185 2.634 3.867 0.587 1 2 "[+ . 1 - . 2]" 1
55 1 8 GLU HA 1 14 LEU QD . . 2.520 2.444 2.090 3.136 0.616 1 1 "[+ . 1 . 2]" 1
56 1 8 GLU QB 1 9 TYR H 3.880 . 3.880 3.000 1.687 4.005 0.125 1 0 "[ . 1 . 2]" 1
57 1 8 GLU QB 1 14 LEU HA 3.380 . 3.380 2.671 2.111 3.391 0.011 4 0 "[ . 1 . 2]" 1
58 1 8 GLU HB2 1 9 TYR H 4.490 . 4.490 3.959 3.271 4.587 0.097 7 0 "[ . 1 . 2]" 1
59 1 8 GLU HB3 1 9 TYR H 4.490 . 4.490 3.210 1.692 4.472 . 0 0 "[ . 1 . 2]" 1
60 1 8 GLU QG 1 14 LEU HA 3.490 . 3.490 2.850 2.405 3.451 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLU QG 1 14 LEU QB 4.000 . 4.000 3.599 2.815 4.006 0.006 3 0 "[ . 1 . 2]" 1
62 1 8 GLU QG 1 14 LEU QD 3.220 . 3.220 2.538 2.067 3.395 0.175 14 0 "[ . 1 . 2]" 1
63 1 9 TYR H 1 9 TYR HA 2.870 . 2.870 2.567 2.242 2.980 0.110 3 0 "[ . 1 . 2]" 1
64 1 9 TYR H 1 9 TYR HB2 4.110 . 4.110 2.830 2.254 3.736 . 0 0 "[ . 1 . 2]" 1
65 1 9 TYR H 1 9 TYR QB 3.190 . 3.190 2.648 2.147 3.471 0.281 19 0 "[ . 1 . 2]" 1
66 1 9 TYR H 1 9 TYR HB3 4.110 . 4.110 3.287 2.549 4.122 0.012 19 0 "[ . 1 . 2]" 1
67 1 9 TYR H 1 10 ASN H 4.370 . 4.370 3.338 2.162 4.691 0.321 1 0 "[ . 1 . 2]" 1
68 1 9 TYR QB 1 9 TYR HD1 3.400 . 3.400 2.456 2.296 2.679 . 0 0 "[ . 1 . 2]" 1
69 1 9 TYR QB 1 9 TYR HE1 4.820 . 4.820 4.457 4.380 4.559 . 0 0 "[ . 1 . 2]" 1
70 1 9 TYR HB2 1 9 TYR HE1 5.430 . 5.430 5.049 4.683 5.507 0.077 14 0 "[ . 1 . 2]" 1
71 1 9 TYR HB2 1 10 ASN H 3.370 . 3.370 3.594 3.175 3.816 0.446 2 0 "[ . 1 . 2]" 1
72 1 9 TYR HB3 1 9 TYR HE1 5.430 . 5.430 5.136 4.644 5.499 0.069 16 0 "[ . 1 . 2]" 1
73 1 9 TYR HB3 1 10 ASN H 3.370 . 3.370 2.328 1.734 2.731 . 0 0 "[ . 1 . 2]" 1
74 1 10 ASN H 1 10 ASN HB2 3.790 . 3.790 3.089 2.571 3.800 0.010 1 0 "[ . 1 . 2]" 1
75 1 10 ASN H 1 10 ASN QB 3.190 . 3.190 2.776 2.529 3.108 . 0 0 "[ . 1 . 2]" 1
76 1 10 ASN H 1 10 ASN HB3 3.790 . 3.790 3.319 2.660 3.873 0.083 13 0 "[ . 1 . 2]" 1
77 1 10 ASN H 1 11 LYS H 4.130 . 4.130 2.873 2.126 4.480 0.350 14 0 "[ . 1 . 2]" 1
78 1 10 ASN HA 1 10 ASN QB 2.640 . 2.640 2.447 2.191 2.562 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS HB2 4.050 . 4.050 3.269 2.452 4.050 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 1 11 LYS QB 3.460 . 3.460 3.022 2.418 3.413 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS H 1 11 LYS HB3 4.050 . 4.050 3.833 3.201 4.075 0.025 8 0 "[ . 1 . 2]" 1
82 1 11 LYS H 1 11 LYS QG 2.780 . 2.780 2.898 2.414 3.426 0.646 5 2 "[ + 1 . -]" 1
83 1 11 LYS H 1 12 GLN H 2.790 . 2.790 2.452 1.696 3.278 0.488 8 0 "[ . 1 . 2]" 1
84 1 11 LYS HA 1 11 LYS QB 2.650 . 2.650 2.327 2.141 2.413 . 0 0 "[ . 1 . 2]" 1
85 1 11 LYS HA 1 11 LYS HD2 4.190 . 4.190 3.551 2.198 4.660 0.470 12 0 "[ . 1 . 2]" 1
86 1 11 LYS HA 1 11 LYS QD 3.510 . 3.510 2.928 2.146 3.963 0.453 4 0 "[ . 1 . 2]" 1
87 1 11 LYS HA 1 11 LYS HD3 4.190 . 4.190 3.391 2.189 4.610 0.420 17 0 "[ . 1 . 2]" 1
88 1 11 LYS HA 1 11 LYS QE 5.070 . 5.070 4.379 2.868 5.579 0.509 2 1 "[ + . 1 . 2]" 1
89 1 11 LYS HA 1 11 LYS QG 3.640 . 3.640 2.923 2.346 3.480 . 0 0 "[ . 1 . 2]" 1
90 1 11 LYS QB 1 11 LYS QD 2.900 . 2.900 2.315 2.070 2.841 . 0 0 "[ . 1 . 2]" 1
91 1 11 LYS QB 1 11 LYS QE 3.600 . 3.600 3.265 2.088 3.857 0.257 6 0 "[ . 1 . 2]" 1
92 1 11 LYS QB 1 11 LYS QG 2.400 . 2.400 2.036 2.000 2.109 . 0 0 "[ . 1 . 2]" 1
93 1 11 LYS QB 1 11 LYS QZ 4.260 . 4.260 3.815 3.402 4.177 . 0 0 "[ . 1 . 2]" 1
94 1 11 LYS HB2 1 11 LYS QD 3.710 . 3.710 3.163 2.349 3.541 . 0 0 "[ . 1 . 2]" 1
95 1 11 LYS HB3 1 11 LYS QD 3.710 . 3.710 2.407 2.113 2.992 . 0 0 "[ . 1 . 2]" 1
96 1 11 LYS QE 1 11 LYS QG 2.800 . 2.800 2.242 2.116 2.374 . 0 0 "[ . 1 . 2]" 1
97 1 11 LYS QG 1 11 LYS QZ 4.140 . 4.140 2.913 1.956 3.487 . 0 0 "[ . 1 . 2]" 1
98 1 12 GLN H 1 12 GLN QB 2.970 . 2.970 2.402 2.103 2.672 . 0 0 "[ . 1 . 2]" 1
99 1 12 GLN H 1 12 GLN QG . . 3.740 3.367 2.582 3.973 0.233 13 0 "[ . 1 . 2]" 1
100 1 12 GLN HA 1 12 GLN QG . . 2.840 2.309 2.174 2.445 . 0 0 "[ . 1 . 2]" 1
101 1 12 GLN HA 1 13 CYS H 2.980 . 2.980 2.516 2.335 2.859 . 0 0 "[ . 1 . 2]" 1
102 1 12 GLN QB 1 12 GLN QG 2.460 . 2.460 2.047 1.996 2.107 . 0 0 "[ . 1 . 2]" 1
103 1 12 GLN QB 1 13 CYS H 2.740 . 2.740 2.243 1.715 2.638 . 0 0 "[ . 1 . 2]" 1
104 1 12 GLN QG 1 13 CYS H . . 3.290 3.469 2.402 3.788 0.498 17 0 "[ . 1 . 2]" 1
105 1 13 CYS CB 1 17 CYS SG 3.100 . 3.100 3.084 3.024 3.174 0.074 18 0 "[ . 1 . 2]" 1
106 1 13 CYS H 1 13 CYS HB2 3.380 . 3.380 2.773 2.008 3.635 0.255 17 0 "[ . 1 . 2]" 1
107 1 13 CYS H 1 13 CYS QB 2.710 . 2.710 2.345 1.990 2.800 0.090 14 0 "[ . 1 . 2]" 1
108 1 13 CYS H 1 13 CYS HB3 3.380 . 3.380 2.779 2.362 3.570 0.190 20 0 "[ . 1 . 2]" 1
109 1 13 CYS QB 1 17 CYS HA 2.950 . 2.950 3.030 2.118 3.844 0.894 9 4 "[ * . +1 - *2]" 1
110 1 13 CYS HB2 1 17 CYS HA 4.090 . 4.090 3.441 2.491 4.586 0.496 3 0 "[ . 1 . 2]" 1
111 1 13 CYS HB3 1 17 CYS HA 4.090 . 4.090 3.744 2.292 4.560 0.470 19 0 "[ . 1 . 2]" 1
112 1 13 CYS SG 1 17 CYS CB 3.100 . 3.100 3.088 3.050 3.152 0.052 18 0 "[ . 1 . 2]" 1
113 1 13 CYS SG 1 17 CYS SG 2.100 . 2.100 2.050 2.045 2.059 . 0 0 "[ . 1 . 2]" 1
114 1 14 LEU H 1 14 LEU QB 3.280 . 3.280 2.288 2.202 2.424 . 0 0 "[ . 1 . 2]" 1
115 1 14 LEU H 1 14 LEU QD . . 4.010 3.796 3.703 3.899 . 0 0 "[ . 1 . 2]" 1
116 1 14 LEU H 1 14 LEU HG 4.590 . 4.590 4.494 4.280 4.586 . 0 0 "[ . 1 . 2]" 1
117 1 14 LEU H 1 15 ILE H 3.100 . 3.100 2.641 2.170 3.449 0.349 20 0 "[ . 1 . 2]" 1
118 1 14 LEU HA 1 14 LEU QB 2.740 . 2.740 2.400 2.340 2.525 . 0 0 "[ . 1 . 2]" 1
119 1 14 LEU HA 1 14 LEU QD . . 2.450 2.193 2.126 2.559 0.109 15 0 "[ . 1 . 2]" 1
120 1 14 LEU HA 1 14 LEU HG 3.550 . 3.550 3.098 2.437 3.349 . 0 0 "[ . 1 . 2]" 1
121 1 14 LEU QB 1 14 LEU QD 2.440 . 2.440 1.930 1.912 1.940 . 0 0 "[ . 1 . 2]" 1
122 1 14 LEU QB 1 14 LEU HG 2.740 . 2.740 2.364 2.322 2.397 . 0 0 "[ . 1 . 2]" 1
123 1 15 ILE H 1 15 ILE HB 4.100 . 4.100 3.044 2.638 3.962 . 0 0 "[ . 1 . 2]" 1
124 1 15 ILE H 1 15 ILE MD 4.680 . 4.680 4.122 3.774 4.514 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE H 1 15 ILE QG 4.140 . 4.140 2.877 2.425 3.287 . 0 0 "[ . 1 . 2]" 1
126 1 15 ILE H 1 15 ILE MG 4.240 . 4.240 3.935 3.788 4.072 . 0 0 "[ . 1 . 2]" 1
127 1 15 ILE HA 1 15 ILE MD 4.200 . 4.200 3.673 2.079 4.058 . 0 0 "[ . 1 . 2]" 1
128 1 15 ILE HA 1 15 ILE QG 3.010 . 3.010 2.599 2.442 3.008 . 0 0 "[ . 1 . 2]" 1
129 1 15 ILE HB 1 15 ILE MD 2.990 . 2.990 2.478 2.312 3.282 0.292 19 0 "[ . 1 . 2]" 1
130 1 15 ILE MD 1 15 ILE MG 2.670 . 2.670 2.107 2.071 2.126 . 0 0 "[ . 1 . 2]" 1
131 1 15 ILE MD 1 16 PHE QD 4.440 . 4.440 3.974 3.589 5.278 0.838 10 1 "[ . + . 2]" 1
132 1 15 ILE MD 1 16 PHE QE 3.260 . 3.260 3.435 2.701 4.884 1.624 10 3 "[ - . + . *2]" 1
133 1 15 ILE QG 1 15 ILE MG 2.930 . 2.930 2.265 2.235 2.309 . 0 0 "[ . 1 . 2]" 1
134 1 15 ILE HG12 1 15 ILE MG 3.460 . 3.460 2.446 2.282 3.226 . 0 0 "[ . 1 . 2]" 1
135 1 15 ILE HG13 1 15 ILE MG 3.460 . 3.460 3.080 2.320 3.217 . 0 0 "[ . 1 . 2]" 1
136 1 15 ILE MG 1 16 PHE QD 3.460 . 3.460 2.971 1.983 3.488 0.028 12 0 "[ . 1 . 2]" 1
137 1 15 ILE MG 1 16 PHE QE 3.430 . 3.430 2.949 2.633 3.469 0.039 19 0 "[ . 1 . 2]" 1
138 1 15 ILE MG 1 16 PHE HZ 3.960 . 3.960 3.796 3.407 5.302 1.342 19 1 "[ . 1 . +2]" 1
139 1 16 PHE HA 1 16 PHE QD 3.360 . 3.360 2.780 2.158 3.039 . 0 0 "[ . 1 . 2]" 1
140 1 16 PHE HA 1 16 PHE QE 4.960 . 4.960 4.597 4.480 4.722 . 0 0 "[ . 1 . 2]" 1
141 1 16 PHE HA 1 17 CYS H 3.150 . 3.150 2.550 2.184 3.143 . 0 0 "[ . 1 . 2]" 1
142 1 17 CYS H 1 17 CYS HB2 3.910 . 3.910 2.635 2.246 3.382 . 0 0 "[ . 1 . 2]" 1
143 1 17 CYS H 1 17 CYS QB 3.010 . 3.010 2.546 2.181 3.210 0.200 20 0 "[ . 1 . 2]" 1
144 1 17 CYS H 1 17 CYS HB3 3.910 . 3.910 3.449 2.852 3.997 0.087 20 0 "[ . 1 . 2]" 1
stop_
save_
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