NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553940 |
2lz5   |
18736 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lz5
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 133
_Distance_constraint_stats_list.Viol_count 344
_Distance_constraint_stats_list.Viol_total 398.750
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0580
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 2.659 0.167 4 0 "[ . 1 . 2]"
1 3 CYS 2.969 0.167 4 0 "[ . 1 . 2]"
1 4 SER 0.610 0.074 3 0 "[ . 1 . 2]"
1 5 ASP 0.416 0.059 20 0 "[ . 1 . 2]"
1 6 PRO 0.786 0.082 9 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 6.145 0.184 8 0 "[ . 1 . 2]"
1 10 ASN 3.992 0.184 8 0 "[ . 1 . 2]"
1 11 LYS 4.960 0.127 20 0 "[ . 1 . 2]"
1 12 HIS 5.176 0.142 16 0 "[ . 1 . 2]"
1 13 PRO 0.479 0.063 10 0 "[ . 1 . 2]"
1 14 ASP 0.013 0.009 4 0 "[ . 1 . 2]"
1 15 LEU 2.743 0.156 15 0 "[ . 1 . 2]"
1 16 CYS 1.827 0.190 9 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 1 GLY QA 1 3 CYS H 3.425 . 5.050 3.459 3.162 3.978 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 2.270 . 2.740 2.326 2.097 2.759 0.019 16 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS QB 2.090 . 2.380 2.176 2.038 2.393 0.013 2 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB3 2.270 . 2.740 2.666 2.491 2.796 0.056 10 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 15 LEU QD 4.110 . 6.420 5.758 4.003 6.449 0.029 5 0 "[ . 1 . 2]" 1
6 1 2 CYS QB 1 3 CYS H 2.235 . 2.670 2.397 2.091 2.676 0.006 10 0 "[ . 1 . 2]" 1
7 1 2 CYS HB2 1 3 CYS H 2.580 . 3.360 3.479 3.426 3.527 0.167 4 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 3 CYS H 2.580 . 3.360 2.451 2.109 2.792 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 3 CYS HB2 2.425 . 3.050 2.525 2.385 2.614 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS QB 2.170 . 2.540 2.288 2.204 2.366 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS HB3 2.425 . 3.050 2.628 2.464 2.808 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 4 SER H 2.440 . 3.080 2.635 2.518 2.826 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 5 ASP H 2.890 . 3.980 3.993 3.943 4.039 0.059 20 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 5 ASP H 2.815 . 3.830 3.537 3.270 3.830 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 9 ARG HA 2.675 . 3.550 3.128 2.424 3.588 0.038 18 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 9 ARG QB 3.165 . 4.530 3.097 2.337 4.241 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 9 ARG HG3 3.650 . 5.500 3.068 1.919 4.344 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS QB 1 4 SER H 2.645 . 3.490 3.174 2.950 3.355 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB2 1 4 SER H 3.030 . 4.260 4.203 3.995 4.290 0.030 3 0 "[ . 1 . 2]" 1
20 1 3 CYS HB3 1 4 SER H 3.030 . 4.260 3.287 3.034 3.505 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER H 1 4 SER HB2 2.625 . 3.450 2.661 2.400 3.483 0.033 20 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 4 SER QB 2.360 . 2.920 2.386 2.278 2.778 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER H 1 4 SER HB3 2.625 . 3.450 2.940 2.468 3.524 0.074 3 0 "[ . 1 . 2]" 1
24 1 4 SER H 1 5 ASP QB 3.165 . 4.530 3.883 3.665 4.051 . 0 0 "[ . 1 . 2]" 1
25 1 4 SER QB 1 5 ASP H 2.825 . 3.850 3.344 3.114 3.712 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER HB2 1 5 ASP H 3.140 . 4.480 3.917 3.311 4.486 0.006 2 0 "[ . 1 . 2]" 1
27 1 4 SER HB3 1 5 ASP H 3.140 . 4.480 3.879 3.214 4.378 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP H 1 5 ASP HB2 2.455 . 3.110 2.990 2.783 3.128 0.018 15 0 "[ . 1 . 2]" 1
29 1 5 ASP H 1 5 ASP QB 2.255 . 2.710 2.382 2.263 2.561 . 0 0 "[ . 1 . 2]" 1
30 1 5 ASP H 1 5 ASP HB3 2.455 . 3.110 2.506 2.348 2.724 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP H 1 6 PRO QD 3.340 . 4.880 3.992 3.617 4.253 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP H 1 9 ARG QB 2.840 . 3.880 3.427 3.130 3.763 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASP H 1 9 ARG QG 3.570 . 5.340 4.782 3.532 5.342 0.002 6 0 "[ . 1 . 2]" 1
34 1 5 ASP HA 1 6 PRO QD 2.255 . 2.710 1.967 1.868 2.031 . 0 0 "[ . 1 . 2]" 1
35 1 5 ASP HA 1 6 PRO HG2 3.650 . 5.500 4.386 4.104 4.474 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASP HA 1 6 PRO HG3 3.650 . 5.500 4.316 4.239 4.417 . 0 0 "[ . 1 . 2]" 1
37 1 5 ASP HA 1 7 PRO QD 4.095 . 6.390 3.521 3.110 4.002 . 0 0 "[ . 1 . 2]" 1
38 1 6 PRO HA 1 9 ARG H 2.610 . 3.420 3.445 3.363 3.498 0.078 1 0 "[ . 1 . 2]" 1
39 1 6 PRO HA 1 9 ARG HB2 2.610 . 3.420 2.964 2.547 3.438 0.018 10 0 "[ . 1 . 2]" 1
40 1 6 PRO HA 1 9 ARG HB3 2.610 . 3.420 2.331 2.099 2.524 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO HA 1 9 ARG QG 3.440 . 5.080 4.052 3.473 4.349 . 0 0 "[ . 1 . 2]" 1
42 1 6 PRO HA 1 10 ASN H 2.720 . 3.640 3.473 2.881 3.722 0.082 9 0 "[ . 1 . 2]" 1
43 1 8 CYS H 1 8 CYS QB 2.880 . 3.960 2.468 2.225 2.954 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS H 1 9 ARG H 2.240 . 2.680 2.396 2.132 2.666 . 0 0 "[ . 1 . 2]" 1
45 1 9 ARG H 1 9 ARG HB2 2.300 . 2.800 2.398 2.128 2.866 0.066 10 0 "[ . 1 . 2]" 1
46 1 9 ARG H 1 9 ARG HB3 2.300 . 2.800 2.616 2.466 2.792 . 0 0 "[ . 1 . 2]" 1
47 1 9 ARG H 1 9 ARG HG2 3.400 . 5.000 4.386 4.138 4.512 . 0 0 "[ . 1 . 2]" 1
48 1 9 ARG H 1 9 ARG QG 2.990 . 4.180 3.911 3.810 4.030 . 0 0 "[ . 1 . 2]" 1
49 1 9 ARG H 1 9 ARG HG3 3.400 . 5.000 4.412 4.204 4.599 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG HA 1 11 LYS H 3.215 . 4.630 3.940 3.697 4.251 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG HA 1 12 HIS H 2.860 . 3.920 3.506 3.134 3.870 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG HA 1 12 HIS HB2 3.045 . 4.290 2.714 2.626 2.816 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG HA 1 12 HIS HB3 3.045 . 4.290 4.350 4.312 4.395 0.105 10 0 "[ . 1 . 2]" 1
54 1 9 ARG HA 1 16 CYS QB 3.570 . 5.340 3.608 2.589 4.684 . 0 0 "[ . 1 . 2]" 1
55 1 9 ARG QB 1 9 ARG HE 3.090 . 4.380 2.692 1.981 3.953 . 0 0 "[ . 1 . 2]" 1
56 1 9 ARG QB 1 9 ARG QG 2.060 . 2.320 2.075 2.021 2.107 . 0 0 "[ . 1 . 2]" 1
57 1 9 ARG QB 1 10 ASN H 2.245 . 2.690 2.229 1.982 2.461 . 0 0 "[ . 1 . 2]" 1
58 1 9 ARG HB2 1 9 ARG HE 3.435 . 5.070 3.686 2.662 4.570 . 0 0 "[ . 1 . 2]" 1
59 1 9 ARG HB2 1 10 ASN H 2.565 . 3.330 3.458 3.394 3.514 0.184 8 0 "[ . 1 . 2]" 1
60 1 9 ARG HB3 1 9 ARG HE 3.435 . 5.070 2.862 1.995 4.385 . 0 0 "[ . 1 . 2]" 1
61 1 9 ARG HB3 1 10 ASN H 2.565 . 3.330 2.258 1.994 2.517 . 0 0 "[ . 1 . 2]" 1
62 1 9 ARG QD 1 10 ASN H 4.090 . 6.380 4.479 3.791 5.084 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG QG 1 10 ASN H 3.115 . 4.430 3.705 3.140 4.292 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG QG 1 12 HIS HD2 3.530 . 5.260 5.339 5.276 5.402 0.142 16 0 "[ . 1 . 2]" 1
65 1 9 ARG QG 1 16 CYS QB 3.225 . 4.650 2.523 1.832 3.609 . 0 0 "[ . 1 . 2]" 1
66 1 9 ARG HG2 1 10 ASN H 3.480 . 5.160 3.914 3.226 4.796 . 0 0 "[ . 1 . 2]" 1
67 1 9 ARG HG3 1 10 ASN H 3.480 . 5.160 4.655 4.308 5.022 . 0 0 "[ . 1 . 2]" 1
68 1 10 ASN H 1 10 ASN HA 2.315 . 2.830 2.814 2.781 2.842 0.012 8 0 "[ . 1 . 2]" 1
69 1 10 ASN H 1 10 ASN QB 2.760 . 3.720 2.360 2.231 2.555 . 0 0 "[ . 1 . 2]" 1
70 1 10 ASN H 1 11 LYS H 2.365 . 2.930 2.765 2.620 2.931 0.001 9 0 "[ . 1 . 2]" 1
71 1 10 ASN HA 1 11 LYS H 2.595 . 3.390 3.425 3.373 3.452 0.062 9 0 "[ . 1 . 2]" 1
72 1 10 ASN HA 1 12 HIS H 2.705 . 3.610 3.556 3.337 3.705 0.095 15 0 "[ . 1 . 2]" 1
73 1 10 ASN QB 1 11 LYS H 3.190 . 4.580 3.085 2.819 3.921 . 0 0 "[ . 1 . 2]" 1
74 1 10 ASN QD 1 13 PRO QB 3.980 . 6.160 5.909 4.992 6.205 0.045 6 0 "[ . 1 . 2]" 1
75 1 11 LYS H 1 11 LYS HA 2.365 . 2.930 2.888 2.879 2.903 . 0 0 "[ . 1 . 2]" 1
76 1 11 LYS H 1 11 LYS HB2 2.595 . 3.390 2.294 2.210 2.349 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 11 LYS QB 2.270 . 2.740 2.265 2.187 2.316 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS H 1 11 LYS HB3 2.595 . 3.390 3.503 3.477 3.517 0.127 20 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS HG2 3.420 . 5.040 3.577 2.471 4.158 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 1 11 LYS QG 3.030 . 4.260 2.687 2.356 3.691 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS H 1 11 LYS HG3 3.420 . 5.040 2.971 2.387 4.155 . 0 0 "[ . 1 . 2]" 1
82 1 11 LYS H 1 12 HIS H 2.300 . 2.800 2.336 2.171 2.538 . 0 0 "[ . 1 . 2]" 1
83 1 11 LYS QB 1 11 LYS QG 1.990 . 2.180 2.071 1.996 2.107 . 0 0 "[ . 1 . 2]" 1
84 1 11 LYS QB 1 12 HIS HD2 2.590 . 3.380 2.656 2.436 2.901 . 0 0 "[ . 1 . 2]" 1
85 1 11 LYS QB 1 12 HIS HE1 3.010 . 4.220 4.201 3.940 4.298 0.078 1 0 "[ . 1 . 2]" 1
86 1 11 LYS HB2 1 12 HIS HD2 2.875 . 3.950 2.699 2.459 2.976 . 0 0 "[ . 1 . 2]" 1
87 1 11 LYS HB2 1 12 HIS HE1 3.310 . 4.820 4.845 4.657 4.904 0.084 13 0 "[ . 1 . 2]" 1
88 1 11 LYS HB3 1 12 HIS HD2 2.875 . 3.950 3.991 3.964 4.019 0.069 13 0 "[ . 1 . 2]" 1
89 1 11 LYS HB3 1 12 HIS HE1 3.310 . 4.820 4.622 4.168 4.822 0.002 16 0 "[ . 1 . 2]" 1
90 1 11 LYS QG 1 12 HIS HD2 3.570 . 5.340 4.531 3.963 4.977 . 0 0 "[ . 1 . 2]" 1
91 1 12 HIS H 1 12 HIS HB2 2.410 . 3.020 2.687 2.584 2.840 . 0 0 "[ . 1 . 2]" 1
92 1 12 HIS H 1 13 PRO QD 2.605 . 3.410 2.700 2.458 3.156 . 0 0 "[ . 1 . 2]" 1
93 1 12 HIS HA 1 13 PRO HD2 2.720 . 3.640 2.766 2.355 3.231 . 0 0 "[ . 1 . 2]" 1
94 1 12 HIS HA 1 13 PRO QD 2.415 . 3.030 2.450 2.145 2.665 . 0 0 "[ . 1 . 2]" 1
95 1 12 HIS HA 1 13 PRO HD3 2.720 . 3.640 2.908 2.242 3.478 . 0 0 "[ . 1 . 2]" 1
96 1 12 HIS HA 1 14 ASP H 2.735 . 3.670 3.226 2.938 3.558 . 0 0 "[ . 1 . 2]" 1
97 1 12 HIS QB 1 15 LEU QB 3.355 . 4.910 4.037 1.832 4.762 . 0 0 "[ . 1 . 2]" 1
98 1 12 HIS QB 1 15 LEU QD 3.200 . 4.600 2.016 1.813 2.581 . 0 0 "[ . 1 . 2]" 1
99 1 12 HIS QB 1 15 LEU HG 2.975 . 4.150 3.114 2.001 4.110 . 0 0 "[ . 1 . 2]" 1
100 1 12 HIS HB2 1 12 HIS HD2 2.565 . 3.330 2.622 2.534 2.692 . 0 0 "[ . 1 . 2]" 1
101 1 12 HIS HB2 1 15 LEU MD1 4.160 . 6.520 4.421 2.826 5.590 . 0 0 "[ . 1 . 2]" 1
102 1 12 HIS HB2 1 15 LEU MD2 4.160 . 6.520 3.415 2.785 4.587 . 0 0 "[ . 1 . 2]" 1
103 1 12 HIS HB3 1 15 LEU MD1 4.160 . 6.520 3.497 2.038 4.362 . 0 0 "[ . 1 . 2]" 1
104 1 12 HIS HB3 1 15 LEU MD2 4.160 . 6.520 2.220 1.831 3.311 . 0 0 "[ . 1 . 2]" 1
105 1 12 HIS HD2 1 15 LEU MD1 4.130 . 6.460 5.737 4.229 6.522 0.062 8 0 "[ . 1 . 2]" 1
106 1 12 HIS HD2 1 15 LEU QD 3.725 . 5.650 4.433 3.870 4.861 . 0 0 "[ . 1 . 2]" 1
107 1 12 HIS HD2 1 15 LEU MD2 4.130 . 6.460 4.783 3.902 5.593 . 0 0 "[ . 1 . 2]" 1
108 1 13 PRO HA 1 16 CYS H 2.705 . 3.610 3.506 3.154 3.673 0.063 10 0 "[ . 1 . 2]" 1
109 1 13 PRO QD 1 14 ASP H 2.780 . 3.760 2.434 2.123 2.849 . 0 0 "[ . 1 . 2]" 1
110 1 13 PRO QG 1 14 ASP H 3.240 . 4.680 3.292 2.602 4.109 . 0 0 "[ . 1 . 2]" 1
111 1 13 PRO QG 1 15 LEU H 3.875 . 5.950 5.487 4.610 6.005 0.055 12 0 "[ . 1 . 2]" 1
112 1 14 ASP H 1 14 ASP HB2 2.470 . 3.140 2.685 2.426 2.845 . 0 0 "[ . 1 . 2]" 1
113 1 14 ASP H 1 14 ASP HB3 2.470 . 3.140 2.486 2.384 2.605 . 0 0 "[ . 1 . 2]" 1
114 1 14 ASP H 1 15 LEU H 2.315 . 2.830 2.562 2.146 2.839 0.009 4 0 "[ . 1 . 2]" 1
115 1 14 ASP H 1 16 CYS H 3.140 . 4.480 3.717 3.293 4.054 . 0 0 "[ . 1 . 2]" 1
116 1 14 ASP QB 1 15 LEU H 2.665 . 3.530 2.556 2.023 3.214 . 0 0 "[ . 1 . 2]" 1
117 1 15 LEU H 1 15 LEU HA 2.285 . 2.770 2.853 2.821 2.879 0.109 7 0 "[ . 1 . 2]" 1
118 1 15 LEU H 1 15 LEU QB 2.805 . 3.810 2.714 2.075 3.003 . 0 0 "[ . 1 . 2]" 1
119 1 15 LEU H 1 15 LEU MD1 4.160 . 6.520 3.881 3.242 4.203 . 0 0 "[ . 1 . 2]" 1
120 1 15 LEU H 1 15 LEU MD2 4.160 . 6.520 2.563 1.757 4.118 0.043 7 0 "[ . 1 . 2]" 1
121 1 15 LEU H 1 15 LEU HG 2.890 . 3.980 3.070 2.028 4.136 0.156 15 0 "[ . 1 . 2]" 1
122 1 15 LEU HA 1 15 LEU MD1 3.260 . 4.720 3.731 2.164 4.141 . 0 0 "[ . 1 . 2]" 1
123 1 15 LEU HA 1 15 LEU MD2 3.260 . 4.720 3.779 3.576 4.107 . 0 0 "[ . 1 . 2]" 1
124 1 15 LEU QB 1 16 CYS H 3.100 . 4.400 3.472 2.162 3.817 . 0 0 "[ . 1 . 2]" 1
125 1 15 LEU QB 1 16 CYS HA 4.090 . 6.380 4.547 4.179 4.805 . 0 0 "[ . 1 . 2]" 1
126 1 15 LEU MD1 1 16 CYS H 4.160 . 6.520 3.883 2.226 4.676 . 0 0 "[ . 1 . 2]" 1
127 1 15 LEU MD2 1 16 CYS H 4.160 . 6.520 3.339 2.127 4.666 . 0 0 "[ . 1 . 2]" 1
128 1 15 LEU HG 1 16 CYS H 3.650 . 5.500 2.942 2.051 3.885 . 0 0 "[ . 1 . 2]" 1
129 1 15 LEU HG 1 16 CYS HA 3.650 . 5.500 4.359 3.730 5.488 . 0 0 "[ . 1 . 2]" 1
130 1 15 LEU HG 1 16 CYS QB 2.945 . 4.090 3.536 2.691 4.135 0.045 17 0 "[ . 1 . 2]" 1
131 1 16 CYS H 1 16 CYS HB2 2.580 . 3.360 2.747 2.199 3.370 0.010 16 0 "[ . 1 . 2]" 1
132 1 16 CYS H 1 16 CYS QB 2.245 . 2.690 2.462 2.176 2.725 0.035 6 0 "[ . 1 . 2]" 1
133 1 16 CYS H 1 16 CYS HB3 2.580 . 3.360 3.193 2.669 3.550 0.190 9 0 "[ . 1 . 2]" 1
stop_
save_
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