NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595765 |
2n0e   |
25522 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0e
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 173
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 146.662
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0405
_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 ASN 1.540 0.050 15 0 "[ . 1 . 2]"
1 3 HIS 1.457 0.050 3 0 "[ . 1 . 2]"
1 4 TRP 3.195 0.052 6 0 "[ . 1 . 2]"
1 5 ALA 1.502 0.067 5 0 "[ . 1 . 2]"
1 6 VAL 2.006 0.054 19 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 HIS 0.138 0.033 6 0 "[ . 1 . 2]"
1 9 LEU 3.983 0.123 11 0 "[ . 1 . 2]"
1 10 MET 0.795 0.123 11 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 2 ASN HA 1 2 ASN HD21 . . 4.050 2.862 2.271 3.608 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN HA 1 2 ASN QD . . 3.440 2.764 2.243 3.386 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN HA 1 2 ASN HD22 . . 4.050 3.730 3.465 4.100 0.050 15 0 "[ . 1 . 2]" 1
4 1 2 ASN HA 1 3 HIS HA . . 4.350 4.250 4.246 4.252 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN QB 1 2 ASN QD . . 3.090 2.332 2.107 2.564 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN QB 1 2 ASN HD22 . . 3.730 3.335 3.237 3.424 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASN QB 1 3 HIS HA . . 4.810 4.181 4.175 4.190 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN QB 1 3 HIS QB . . 4.870 3.847 3.829 3.860 . 0 0 "[ . 1 . 2]" 1
9 1 2 ASN QB 1 4 TRP H . . 5.500 5.537 5.535 5.540 0.040 4 0 "[ . 1 . 2]" 1
10 1 2 ASN QB 1 6 VAL H . . 5.500 5.537 5.529 5.542 0.042 20 0 "[ . 1 . 2]" 1
11 1 2 ASN QB 1 6 VAL MG1 . . 5.360 3.437 3.419 3.450 . 0 0 "[ . 1 . 2]" 1
12 1 2 ASN QB 1 6 VAL MG2 . . 4.600 2.827 2.813 2.857 . 0 0 "[ . 1 . 2]" 1
13 1 3 HIS HA 1 3 HIS HD2 . . 3.940 3.823 3.776 3.862 . 0 0 "[ . 1 . 2]" 1
14 1 3 HIS HA 1 4 TRP H . . 3.010 2.680 2.678 2.682 . 0 0 "[ . 1 . 2]" 1
15 1 3 HIS HA 1 4 TRP HD1 . . 3.620 3.660 3.652 3.670 0.050 3 0 "[ . 1 . 2]" 1
16 1 3 HIS HA 1 4 TRP HE1 . . 5.500 5.533 5.521 5.538 0.038 12 0 "[ . 1 . 2]" 1
17 1 3 HIS HA 1 6 VAL MG1 . . 4.960 4.327 4.319 4.347 . 0 0 "[ . 1 . 2]" 1
18 1 3 HIS QB 1 3 HIS HD2 . . 3.160 2.665 2.658 2.674 . 0 0 "[ . 1 . 2]" 1
19 1 3 HIS QB 1 4 TRP H . . 3.570 2.245 2.232 2.260 . 0 0 "[ . 1 . 2]" 1
20 1 3 HIS QB 1 4 TRP QB . . 4.650 4.586 4.579 4.593 . 0 0 "[ . 1 . 2]" 1
21 1 3 HIS QB 1 5 ALA H . . 4.480 3.139 3.130 3.151 . 0 0 "[ . 1 . 2]" 1
22 1 3 HIS QB 1 6 VAL H . . 4.770 2.709 2.705 2.718 . 0 0 "[ . 1 . 2]" 1
23 1 3 HIS QB 1 6 VAL HA . . 4.990 4.663 4.655 4.679 . 0 0 "[ . 1 . 2]" 1
24 1 3 HIS QB 1 6 VAL HB . . 4.710 4.598 4.587 4.618 . 0 0 "[ . 1 . 2]" 1
25 1 3 HIS QB 1 6 VAL MG1 . . 4.770 2.128 2.121 2.141 . 0 0 "[ . 1 . 2]" 1
26 1 3 HIS QB 1 6 VAL MG2 . . 4.180 2.989 2.978 3.007 . 0 0 "[ . 1 . 2]" 1
27 1 3 HIS HD2 1 4 TRP HE3 . . 5.310 5.278 5.230 5.315 0.005 11 0 "[ . 1 . 2]" 1
28 1 3 HIS HD2 1 5 ALA H . . 4.520 2.377 2.323 2.425 . 0 0 "[ . 1 . 2]" 1
29 1 3 HIS HD2 1 6 VAL MG1 . . 4.830 4.349 4.325 4.377 . 0 0 "[ . 1 . 2]" 1
30 1 4 TRP H 1 4 TRP QB . . 2.950 2.903 2.898 2.910 . 0 0 "[ . 1 . 2]" 1
31 1 4 TRP H 1 4 TRP HD1 . . 3.480 2.513 2.499 2.541 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP H 1 4 TRP HE3 . . 4.840 4.763 4.746 4.769 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP H 1 5 ALA H . . 3.160 2.121 2.107 2.128 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP H 1 5 ALA HA . . 5.500 4.737 4.724 4.742 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP H 1 5 ALA MB . . 4.870 3.773 3.763 3.779 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP H 1 6 VAL H . . 4.460 3.459 3.452 3.469 . 0 0 "[ . 1 . 2]" 1
37 1 4 TRP HA 1 4 TRP QB . . 2.610 2.131 2.130 2.133 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP HA 1 4 TRP HE3 . . 4.780 4.420 4.406 4.425 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP HA 1 5 ALA HA . . 5.230 4.755 4.753 4.757 . 0 0 "[ . 1 . 2]" 1
40 1 4 TRP HA 1 5 ALA MB . . 5.110 4.931 4.929 4.932 . 0 0 "[ . 1 . 2]" 1
41 1 4 TRP HA 1 6 VAL H . . 3.980 3.808 3.802 3.812 . 0 0 "[ . 1 . 2]" 1
42 1 4 TRP HA 1 6 VAL MG1 . . 5.480 4.660 4.651 4.664 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP HA 1 6 VAL MG2 . . 3.880 3.026 3.019 3.030 . 0 0 "[ . 1 . 2]" 1
44 1 4 TRP HA 1 7 GLY H . . 4.630 3.753 3.748 3.759 . 0 0 "[ . 1 . 2]" 1
45 1 4 TRP QB 1 4 TRP HD1 . . 2.880 2.642 2.639 2.645 . 0 0 "[ . 1 . 2]" 1
46 1 4 TRP QB 1 4 TRP HE1 . . 4.550 4.439 4.438 4.441 . 0 0 "[ . 1 . 2]" 1
47 1 4 TRP QB 1 4 TRP HE3 . . 2.980 2.545 2.542 2.549 . 0 0 "[ . 1 . 2]" 1
48 1 4 TRP QB 1 5 ALA H . . 3.380 3.218 3.213 3.228 . 0 0 "[ . 1 . 2]" 1
49 1 4 TRP QB 1 5 ALA HA . . 4.260 4.176 4.172 4.182 . 0 0 "[ . 1 . 2]" 1
50 1 4 TRP QB 1 5 ALA MB . . 4.560 4.435 4.429 4.444 . 0 0 "[ . 1 . 2]" 1
51 1 4 TRP QB 1 6 VAL H . . 4.800 4.693 4.689 4.696 . 0 0 "[ . 1 . 2]" 1
52 1 4 TRP QB 1 6 VAL MG1 . . 5.500 5.494 5.492 5.495 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP QB 1 6 VAL MG2 . . 4.850 4.391 4.389 4.394 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HD1 1 5 ALA H . . 3.930 3.707 3.700 3.726 . 0 0 "[ . 1 . 2]" 1
55 1 4 TRP HE3 1 5 ALA H . . 3.890 3.348 3.326 3.360 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP HE3 1 5 ALA HA . . 3.540 2.837 2.812 2.848 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP HE3 1 5 ALA MB . . 4.150 3.555 3.533 3.568 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP HE3 1 8 HIS HE1 . . 5.440 5.426 5.403 5.430 . 0 0 "[ . 1 . 2]" 1
59 1 4 TRP HH2 1 5 ALA HA . . 5.180 5.012 4.981 5.020 . 0 0 "[ . 1 . 2]" 1
60 1 4 TRP HH2 1 5 ALA MB . . 4.480 3.731 3.712 3.743 . 0 0 "[ . 1 . 2]" 1
61 1 4 TRP HZ3 1 5 ALA H . . 4.770 4.703 4.680 4.713 . 0 0 "[ . 1 . 2]" 1
62 1 4 TRP HZ3 1 5 ALA HA . . 4.050 3.547 3.511 3.561 . 0 0 "[ . 1 . 2]" 1
63 1 4 TRP HZ3 1 5 ALA MB . . 4.350 3.516 3.483 3.532 . 0 0 "[ . 1 . 2]" 1
64 1 4 TRP HZ3 1 8 HIS HB3 . . 3.210 3.208 3.159 3.243 0.033 6 0 "[ . 1 . 2]" 1
65 1 4 TRP HZ3 1 9 LEU HA . . 5.500 5.542 5.483 5.552 0.052 6 0 "[ . 1 . 2]" 1
66 1 4 TRP HZ3 1 9 LEU MD2 . . 4.240 4.004 3.971 4.013 . 0 0 "[ . 1 . 2]" 1
67 1 4 TRP HZ3 1 9 LEU HG . . 4.430 2.955 2.900 2.969 . 0 0 "[ . 1 . 2]" 1
68 1 5 ALA H 1 5 ALA MB . . 2.830 2.217 2.216 2.218 . 0 0 "[ . 1 . 2]" 1
69 1 5 ALA H 1 6 VAL H . . 3.070 2.753 2.749 2.756 . 0 0 "[ . 1 . 2]" 1
70 1 5 ALA H 1 6 VAL MG1 . . 4.400 4.081 4.077 4.084 . 0 0 "[ . 1 . 2]" 1
71 1 5 ALA H 1 8 HIS HB2 . . 5.400 4.426 4.419 4.434 . 0 0 "[ . 1 . 2]" 1
72 1 5 ALA H 1 8 HIS HB3 . . 5.480 5.156 5.142 5.172 . 0 0 "[ . 1 . 2]" 1
73 1 5 ALA H 1 9 LEU HG . . 5.500 5.564 5.562 5.567 0.067 5 0 "[ . 1 . 2]" 1
74 1 5 ALA HA 1 6 VAL H . . 3.500 3.413 3.411 3.414 . 0 0 "[ . 1 . 2]" 1
75 1 5 ALA HA 1 6 VAL HA . . 4.970 4.782 4.780 4.784 . 0 0 "[ . 1 . 2]" 1
76 1 5 ALA HA 1 6 VAL MG1 . . 5.300 5.007 5.004 5.010 . 0 0 "[ . 1 . 2]" 1
77 1 5 ALA HA 1 6 VAL MG2 . . 4.650 4.661 4.656 4.665 0.015 19 0 "[ . 1 . 2]" 1
78 1 5 ALA HA 1 8 HIS H . . 4.580 3.081 3.070 3.096 . 0 0 "[ . 1 . 2]" 1
79 1 5 ALA HA 1 8 HIS HA . . 5.500 4.803 4.797 4.813 . 0 0 "[ . 1 . 2]" 1
80 1 5 ALA HA 1 8 HIS HB2 . . 4.270 3.063 3.055 3.074 . 0 0 "[ . 1 . 2]" 1
81 1 5 ALA HA 1 8 HIS HB3 . . 4.410 3.211 3.199 3.228 . 0 0 "[ . 1 . 2]" 1
82 1 5 ALA HA 1 9 LEU H . . 4.690 2.717 2.708 2.726 . 0 0 "[ . 1 . 2]" 1
83 1 5 ALA HA 1 9 LEU HG . . 5.220 3.166 3.163 3.168 . 0 0 "[ . 1 . 2]" 1
84 1 5 ALA HA 1 10 MET H . . 5.500 3.973 3.968 4.006 . 0 0 "[ . 1 . 2]" 1
85 1 5 ALA HA 1 10 MET ME . . 4.820 4.257 3.958 4.565 . 0 0 "[ . 1 . 2]" 1
86 1 5 ALA MB 1 6 VAL H . . 3.220 2.804 2.801 2.807 . 0 0 "[ . 1 . 2]" 1
87 1 5 ALA MB 1 6 VAL HA . . 4.050 3.870 3.867 3.872 . 0 0 "[ . 1 . 2]" 1
88 1 5 ALA MB 1 6 VAL MG1 . . 4.220 3.600 3.596 3.606 . 0 0 "[ . 1 . 2]" 1
89 1 5 ALA MB 1 6 VAL MG2 . . 4.310 4.301 4.300 4.304 . 0 0 "[ . 1 . 2]" 1
90 1 5 ALA MB 1 8 HIS HB2 . . 4.560 4.493 4.486 4.501 . 0 0 "[ . 1 . 2]" 1
91 1 5 ALA MB 1 8 HIS HB3 . . 4.720 4.485 4.475 4.500 . 0 0 "[ . 1 . 2]" 1
92 1 5 ALA MB 1 9 LEU H . . 4.250 3.690 3.684 3.695 . 0 0 "[ . 1 . 2]" 1
93 1 5 ALA MB 1 9 LEU MD1 . . 4.170 1.936 1.931 1.940 . 0 0 "[ . 1 . 2]" 1
94 1 5 ALA MB 1 9 LEU MD2 . . 4.470 4.041 4.035 4.044 . 0 0 "[ . 1 . 2]" 1
95 1 5 ALA MB 1 10 MET H . . 5.190 3.478 3.442 3.506 . 0 0 "[ . 1 . 2]" 1
96 1 5 ALA MB 1 10 MET ME . . 4.380 2.400 2.188 2.644 . 0 0 "[ . 1 . 2]" 1
97 1 6 VAL H 1 6 VAL HA . . 2.940 2.722 2.721 2.724 . 0 0 "[ . 1 . 2]" 1
98 1 6 VAL H 1 6 VAL HB . . 3.670 3.541 3.540 3.543 . 0 0 "[ . 1 . 2]" 1
99 1 6 VAL H 1 6 VAL MG1 . . 3.340 2.078 2.074 2.083 . 0 0 "[ . 1 . 2]" 1
100 1 6 VAL H 1 6 VAL MG2 . . 2.960 2.146 2.142 2.152 . 0 0 "[ . 1 . 2]" 1
101 1 6 VAL H 1 7 GLY H . . 3.310 2.779 2.778 2.781 . 0 0 "[ . 1 . 2]" 1
102 1 6 VAL H 1 8 HIS H . . 4.780 4.022 4.012 4.034 . 0 0 "[ . 1 . 2]" 1
103 1 6 VAL HA 1 6 VAL MG1 . . 3.000 2.356 2.354 2.358 . 0 0 "[ . 1 . 2]" 1
104 1 6 VAL HA 1 6 VAL MG2 . . 3.450 3.119 3.119 3.121 . 0 0 "[ . 1 . 2]" 1
105 1 6 VAL HA 1 9 LEU HB2 . . 4.820 4.872 4.870 4.874 0.054 19 0 "[ . 1 . 2]" 1
106 1 6 VAL HA 1 10 MET H . . 3.880 3.607 3.585 3.654 . 0 0 "[ . 1 . 2]" 1
107 1 6 VAL HA 1 10 MET ME . . 3.660 2.763 2.227 3.469 . 0 0 "[ . 1 . 2]" 1
108 1 6 VAL HA 1 10 MET HG2 . . 5.380 2.335 2.092 2.577 . 0 0 "[ . 1 . 2]" 1
109 1 6 VAL HA 1 10 MET QG . . 4.740 2.260 2.014 2.475 . 0 0 "[ . 1 . 2]" 1
110 1 6 VAL HA 1 10 MET HG3 . . 5.380 3.105 2.562 3.681 . 0 0 "[ . 1 . 2]" 1
111 1 6 VAL HB 1 7 GLY H . . 4.020 3.848 3.844 3.851 . 0 0 "[ . 1 . 2]" 1
112 1 6 VAL MG1 1 7 GLY H . . 4.680 3.955 3.952 3.958 . 0 0 "[ . 1 . 2]" 1
113 1 6 VAL MG1 1 8 HIS H . . 5.500 5.358 5.351 5.365 . 0 0 "[ . 1 . 2]" 1
114 1 6 VAL MG1 1 10 MET HG2 . . 4.740 4.014 3.909 4.149 . 0 0 "[ . 1 . 2]" 1
115 1 6 VAL MG1 1 10 MET QG . . 4.130 3.684 3.520 3.799 . 0 0 "[ . 1 . 2]" 1
116 1 6 VAL MG1 1 10 MET HG3 . . 4.740 4.301 3.993 4.599 . 0 0 "[ . 1 . 2]" 1
117 1 6 VAL MG2 1 7 GLY H . . 3.490 2.267 2.264 2.270 . 0 0 "[ . 1 . 2]" 1
118 1 6 VAL MG2 1 7 GLY QA . . 3.670 2.978 2.975 2.980 . 0 0 "[ . 1 . 2]" 1
119 1 7 GLY H 1 7 GLY QA . . 2.430 2.327 2.326 2.329 . 0 0 "[ . 1 . 2]" 1
120 1 7 GLY H 1 8 HIS H . . 3.430 1.910 1.904 1.918 . 0 0 "[ . 1 . 2]" 1
121 1 7 GLY H 1 8 HIS HB2 . . 5.500 3.793 3.789 3.799 . 0 0 "[ . 1 . 2]" 1
122 1 7 GLY H 1 8 HIS HB3 . . 5.500 4.975 4.968 4.984 . 0 0 "[ . 1 . 2]" 1
123 1 7 GLY QA 1 8 HIS H . . 3.120 2.750 2.745 2.754 . 0 0 "[ . 1 . 2]" 1
124 1 7 GLY QA 1 8 HIS HA . . 4.160 3.964 3.963 3.966 . 0 0 "[ . 1 . 2]" 1
125 1 7 GLY QA 1 8 HIS HB2 . . 4.770 4.475 4.472 4.478 . 0 0 "[ . 1 . 2]" 1
126 1 7 GLY QA 1 8 HIS HB3 . . 5.500 5.400 5.397 5.402 . 0 0 "[ . 1 . 2]" 1
127 1 7 GLY QA 1 8 HIS HD2 . . 4.760 4.624 4.612 4.656 . 0 0 "[ . 1 . 2]" 1
128 1 7 GLY QA 1 9 LEU H . . 3.780 3.635 3.630 3.639 . 0 0 "[ . 1 . 2]" 1
129 1 8 HIS H 1 8 HIS HB2 . . 3.370 2.111 2.107 2.114 . 0 0 "[ . 1 . 2]" 1
130 1 8 HIS H 1 8 HIS HB3 . . 3.510 3.200 3.195 3.205 . 0 0 "[ . 1 . 2]" 1
131 1 8 HIS H 1 8 HIS HD2 . . 4.050 3.891 3.877 3.937 . 0 0 "[ . 1 . 2]" 1
132 1 8 HIS H 1 9 LEU H . . 3.190 2.428 2.422 2.435 . 0 0 "[ . 1 . 2]" 1
133 1 8 HIS HA 1 8 HIS HD2 . . 3.450 2.516 2.379 2.578 . 0 0 "[ . 1 . 2]" 1
134 1 8 HIS HA 1 9 LEU H . . 3.520 3.355 3.352 3.356 . 0 0 "[ . 1 . 2]" 1
135 1 8 HIS HA 1 9 LEU HA . . 4.610 4.459 4.457 4.460 . 0 0 "[ . 1 . 2]" 1
136 1 8 HIS HA 1 9 LEU HB2 . . 5.500 5.443 5.442 5.445 . 0 0 "[ . 1 . 2]" 1
137 1 8 HIS HA 1 9 LEU HG . . 5.400 5.147 5.141 5.153 . 0 0 "[ . 1 . 2]" 1
138 1 8 HIS HB2 1 8 HIS HD2 . . 3.370 3.211 3.177 3.287 . 0 0 "[ . 1 . 2]" 1
139 1 8 HIS HB2 1 9 LEU H . . 3.670 3.473 3.465 3.481 . 0 0 "[ . 1 . 2]" 1
140 1 8 HIS HB2 1 9 LEU MD2 . . 5.500 5.469 5.459 5.471 . 0 0 "[ . 1 . 2]" 1
141 1 8 HIS HB2 1 9 LEU HG . . 5.120 4.550 4.538 4.554 . 0 0 "[ . 1 . 2]" 1
142 1 8 HIS HB3 1 9 LEU H . . 3.620 3.433 3.428 3.440 . 0 0 "[ . 1 . 2]" 1
143 1 8 HIS HB3 1 9 LEU MD2 . . 4.910 4.315 4.309 4.319 . 0 0 "[ . 1 . 2]" 1
144 1 8 HIS HB3 1 9 LEU HG . . 5.020 3.379 3.374 3.384 . 0 0 "[ . 1 . 2]" 1
145 1 9 LEU H 1 9 LEU HB2 . . 3.040 2.466 2.461 2.471 . 0 0 "[ . 1 . 2]" 1
146 1 9 LEU H 1 9 LEU HB3 . . 3.880 3.559 3.557 3.563 . 0 0 "[ . 1 . 2]" 1
147 1 9 LEU H 1 9 LEU MD1 . . 4.760 4.219 4.216 4.222 . 0 0 "[ . 1 . 2]" 1
148 1 9 LEU H 1 9 LEU MD2 . . 4.160 4.115 4.113 4.116 . 0 0 "[ . 1 . 2]" 1
149 1 9 LEU H 1 9 LEU HG . . 4.130 3.558 3.556 3.562 . 0 0 "[ . 1 . 2]" 1
150 1 9 LEU HA 1 9 LEU MD1 . . 4.040 3.760 3.759 3.762 . 0 0 "[ . 1 . 2]" 1
151 1 9 LEU HA 1 9 LEU MD2 . . 3.060 1.957 1.956 1.958 . 0 0 "[ . 1 . 2]" 1
152 1 9 LEU HA 1 9 LEU HG . . 3.670 2.809 2.806 2.811 . 0 0 "[ . 1 . 2]" 1
153 1 9 LEU HA 1 10 MET HA . . 4.580 4.487 4.478 4.508 . 0 0 "[ . 1 . 2]" 1
154 1 9 LEU HB2 1 9 LEU MD1 . . 3.350 2.319 2.317 2.320 . 0 0 "[ . 1 . 2]" 1
155 1 9 LEU HB2 1 10 MET H . . 3.760 2.252 2.225 2.273 . 0 0 "[ . 1 . 2]" 1
156 1 9 LEU HB2 1 10 MET ME . . 4.610 3.475 3.014 3.904 . 0 0 "[ . 1 . 2]" 1
157 1 9 LEU HB2 1 10 MET QG . . 5.080 3.917 3.645 4.195 . 0 0 "[ . 1 . 2]" 1
158 1 9 LEU HB3 1 9 LEU MD1 . . 3.230 2.352 2.351 2.353 . 0 0 "[ . 1 . 2]" 1
159 1 9 LEU HB3 1 9 LEU MD2 . . 3.320 2.347 2.345 2.348 . 0 0 "[ . 1 . 2]" 1
160 1 9 LEU HB3 1 10 MET H . . 3.650 2.578 2.517 2.626 . 0 0 "[ . 1 . 2]" 1
161 1 9 LEU HB3 1 10 MET HA . . 5.000 4.169 4.071 4.229 . 0 0 "[ . 1 . 2]" 1
162 1 9 LEU HB3 1 10 MET QB . . 4.800 3.620 3.527 3.720 . 0 0 "[ . 1 . 2]" 1
163 1 9 LEU HB3 1 10 MET ME . . 5.170 3.749 3.165 4.408 . 0 0 "[ . 1 . 2]" 1
164 1 9 LEU HB3 1 10 MET QG . . 4.920 4.206 3.940 4.395 . 0 0 "[ . 1 . 2]" 1
165 1 9 LEU MD1 1 10 MET H . . 4.340 4.042 3.999 4.075 . 0 0 "[ . 1 . 2]" 1
166 1 9 LEU MD1 1 10 MET ME . . 3.760 3.557 3.194 3.883 0.123 11 0 "[ . 1 . 2]" 1
167 1 10 MET H 1 10 MET HB2 . . 3.950 3.631 3.576 3.670 . 0 0 "[ . 1 . 2]" 1
168 1 10 MET H 1 10 MET QB . . 3.230 2.717 2.576 2.844 . 0 0 "[ . 1 . 2]" 1
169 1 10 MET H 1 10 MET HB3 . . 3.950 2.808 2.638 2.965 . 0 0 "[ . 1 . 2]" 1
170 1 10 MET H 1 10 MET ME . . 3.750 3.156 2.642 3.540 . 0 0 "[ . 1 . 2]" 1
171 1 10 MET H 1 10 MET HG2 . . 4.170 2.235 2.025 2.502 . 0 0 "[ . 1 . 2]" 1
172 1 10 MET H 1 10 MET QG . . 3.630 2.212 2.010 2.465 . 0 0 "[ . 1 . 2]" 1
173 1 10 MET H 1 10 MET HG3 . . 4.170 3.546 3.276 3.711 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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