NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650431 |
6twg   |
34476 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6twg
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 199
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 7.575
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0473
_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 PHE 0.000 0.000 . 0 "[ . 1]"
1 2 LEU 0.000 0.000 . 0 "[ . 1]"
1 3 PRO 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.000 0.000 . 0 "[ . 1]"
1 5 ILE 0.000 0.000 . 0 "[ . 1]"
1 6 LEU 0.493 0.077 7 0 "[ . 1]"
1 7 ARG 0.084 0.026 2 0 "[ . 1]"
1 8 LYS 0.000 0.000 . 0 "[ . 1]"
1 9 ILE 0.224 0.224 1 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 0.041 0.041 7 0 "[ . 1]"
1 12 ALA 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 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 1 PHE HA 1 1 PHE QD 3.240 . 4.650 3.716 3.715 3.717 . 0 0 "[ . 1]" 1
2 1 1 PHE HA 1 1 PHE QE 3.980 . 6.120 5.636 5.636 5.637 . 0 0 "[ . 1]" 1
3 1 1 PHE HA 1 2 LEU QB 3.600 . 5.360 4.223 4.190 4.250 . 0 0 "[ . 1]" 1
4 1 1 PHE HA 1 2 LEU MD1 3.430 . 5.020 4.925 4.920 4.931 . 0 0 "[ . 1]" 1
5 1 1 PHE HA 1 2 LEU MD2 3.420 . 5.000 2.892 2.876 2.926 . 0 0 "[ . 1]" 1
6 1 1 PHE HA 1 2 LEU HG 3.830 . 5.820 5.604 5.583 5.644 . 0 0 "[ . 1]" 1
7 1 1 PHE QB 1 2 LEU HA 3.980 . 6.120 4.443 4.422 4.475 . 0 0 "[ . 1]" 1
8 1 1 PHE QB 1 2 LEU QB 3.980 . 6.120 4.360 4.325 4.414 . 0 0 "[ . 1]" 1
9 1 1 PHE QB 1 2 LEU MD2 3.700 . 5.560 3.999 3.973 4.024 . 0 0 "[ . 1]" 1
10 1 1 PHE QB 1 5 ILE MD 3.450 . 5.060 2.195 1.949 2.694 . 0 0 "[ . 1]" 1
11 1 1 PHE QB 1 6 LEU QB 3.480 . 5.120 3.442 3.342 3.582 . 0 0 "[ . 1]" 1
12 1 1 PHE QB 1 6 LEU MD1 3.820 . 5.800 4.875 4.320 5.710 . 0 0 "[ . 1]" 1
13 1 1 PHE QB 1 6 LEU MD2 3.130 . 4.420 4.155 3.757 4.402 . 0 0 "[ . 1]" 1
14 1 1 PHE QD 1 2 LEU QB 3.820 . 5.800 4.317 4.277 4.377 . 0 0 "[ . 1]" 1
15 1 1 PHE QD 1 2 LEU MD2 3.900 . 5.970 4.451 4.417 4.528 . 0 0 "[ . 1]" 1
16 1 1 PHE QD 1 3 PRO HA 3.520 . 5.200 3.913 3.842 3.990 . 0 0 "[ . 1]" 1
17 1 1 PHE QD 1 3 PRO HD2 3.900 . 5.970 5.232 5.210 5.263 . 0 0 "[ . 1]" 1
18 1 1 PHE QD 1 3 PRO HD3 3.980 . 6.120 4.589 4.522 4.638 . 0 0 "[ . 1]" 1
19 1 1 PHE QD 1 3 PRO QG 3.980 . 6.120 5.772 5.768 5.778 . 0 0 "[ . 1]" 1
20 1 1 PHE QD 1 5 ILE HG13 3.980 . 6.120 3.965 3.731 4.051 . 0 0 "[ . 1]" 1
21 1 1 PHE QD 1 6 LEU MD1 3.240 . 4.650 4.258 4.024 4.574 . 0 0 "[ . 1]" 1
22 1 1 PHE QD 1 6 LEU MD2 2.960 . 4.080 3.262 2.971 3.691 . 0 0 "[ . 1]" 1
23 1 1 PHE QD 1 6 LEU HG 3.910 . 5.990 4.417 3.373 5.278 . 0 0 "[ . 1]" 1
24 1 1 PHE QE 1 2 LEU QB 3.940 . 6.050 5.906 5.860 5.955 . 0 0 "[ . 1]" 1
25 1 1 PHE QE 1 3 PRO HA 3.580 . 5.320 3.808 3.664 4.040 . 0 0 "[ . 1]" 1
26 1 1 PHE QE 1 3 PRO HD3 3.980 . 6.120 4.925 4.830 5.026 . 0 0 "[ . 1]" 1
27 1 1 PHE QE 1 3 PRO QG 3.900 . 5.960 5.869 5.849 5.890 . 0 0 "[ . 1]" 1
28 1 1 PHE QE 1 5 ILE HG13 3.960 . 6.080 5.945 5.679 6.015 . 0 0 "[ . 1]" 1
29 1 1 PHE QE 1 6 LEU MD1 3.070 . 4.300 3.895 3.611 4.180 . 0 0 "[ . 1]" 1
30 1 1 PHE QE 1 6 LEU MD2 3.010 . 4.190 2.694 1.964 3.890 . 0 0 "[ . 1]" 1
31 1 1 PHE QE 1 6 LEU HG 3.640 . 5.440 3.777 2.206 4.910 . 0 0 "[ . 1]" 1
32 1 2 LEU HA 1 2 LEU MD1 3.580 . 5.320 1.954 1.952 1.956 . 0 0 "[ . 1]" 1
33 1 2 LEU HA 1 2 LEU MD2 3.220 . 4.610 2.608 2.599 2.624 . 0 0 "[ . 1]" 1
34 1 2 LEU HA 1 3 PRO HD2 2.740 . 3.650 2.470 2.447 2.477 . 0 0 "[ . 1]" 1
35 1 2 LEU HA 1 3 PRO HD3 2.830 . 3.820 2.329 2.320 2.333 . 0 0 "[ . 1]" 1
36 1 2 LEU HA 1 3 PRO QG 3.720 . 5.600 4.046 4.032 4.051 . 0 0 "[ . 1]" 1
37 1 2 LEU HA 1 4 LYS H 3.980 . 6.120 4.320 4.259 4.379 . 0 0 "[ . 1]" 1
38 1 2 LEU QB 1 2 LEU MD1 2.730 . 3.620 2.285 2.283 2.287 . 0 0 "[ . 1]" 1
39 1 2 LEU QB 1 2 LEU MD2 3.070 . 4.300 2.242 2.234 2.248 . 0 0 "[ . 1]" 1
40 1 2 LEU QB 1 2 LEU HG 2.280 . 2.730 2.168 2.167 2.168 . 0 0 "[ . 1]" 1
41 1 2 LEU QB 1 3 PRO HD2 3.060 . 4.280 1.995 1.979 2.047 . 0 0 "[ . 1]" 1
42 1 2 LEU QB 1 3 PRO HD3 2.980 . 4.130 3.364 3.351 3.405 . 0 0 "[ . 1]" 1
43 1 2 LEU MD1 1 3 PRO HD2 2.940 . 4.040 1.934 1.933 1.936 . 0 0 "[ . 1]" 1
44 1 2 LEU MD1 1 3 PRO HD3 2.980 . 4.120 2.656 2.647 2.677 . 0 0 "[ . 1]" 1
45 1 2 LEU MD2 1 3 PRO HD2 3.080 . 4.320 4.014 4.009 4.018 . 0 0 "[ . 1]" 1
46 1 2 LEU MD2 1 3 PRO HD3 3.190 . 4.550 4.414 4.409 4.422 . 0 0 "[ . 1]" 1
47 1 2 LEU HG 1 3 PRO HD2 3.490 . 5.150 3.690 3.678 3.727 . 0 0 "[ . 1]" 1
48 1 2 LEU HG 1 3 PRO HD3 3.520 . 5.200 5.016 5.004 5.054 . 0 0 "[ . 1]" 1
49 1 3 PRO HA 1 4 LYS H 2.730 . 3.630 3.542 3.531 3.551 . 0 0 "[ . 1]" 1
50 1 3 PRO HA 1 5 ILE H 3.440 . 5.040 4.645 4.545 4.726 . 0 0 "[ . 1]" 1
51 1 3 PRO HA 1 7 ARG H 3.360 . 4.880 3.412 3.308 3.486 . 0 0 "[ . 1]" 1
52 1 3 PRO HA 1 7 ARG QD 3.440 . 5.040 4.897 4.758 4.976 . 0 0 "[ . 1]" 1
53 1 3 PRO QG 1 4 LYS H 3.350 . 4.860 2.211 2.140 2.299 . 0 0 "[ . 1]" 1
54 1 3 PRO QG 1 4 LYS HA 3.830 . 5.820 4.096 4.067 4.114 . 0 0 "[ . 1]" 1
55 1 3 PRO QG 1 4 LYS HG3 3.630 . 5.420 4.422 4.024 4.904 . 0 0 "[ . 1]" 1
56 1 4 LYS H 1 4 LYS HB3 2.960 . 4.090 3.313 2.908 3.580 . 0 0 "[ . 1]" 1
57 1 4 LYS H 1 4 LYS QD 3.720 . 5.600 4.133 3.781 4.699 . 0 0 "[ . 1]" 1
58 1 4 LYS H 1 4 LYS QE 3.810 . 5.790 4.798 4.257 5.679 . 0 0 "[ . 1]" 1
59 1 4 LYS H 1 4 LYS HG2 3.190 . 4.540 3.216 2.329 4.472 . 0 0 "[ . 1]" 1
60 1 4 LYS H 1 4 LYS HG3 3.420 . 5.010 3.778 3.531 4.136 . 0 0 "[ . 1]" 1
61 1 4 LYS H 1 5 ILE H 3.130 . 4.420 2.744 2.727 2.780 . 0 0 "[ . 1]" 1
62 1 4 LYS HA 1 4 LYS QD 3.370 . 4.900 2.888 2.098 4.069 . 0 0 "[ . 1]" 1
63 1 4 LYS HA 1 4 LYS QE 3.640 . 5.440 3.949 3.579 4.462 . 0 0 "[ . 1]" 1
64 1 4 LYS HA 1 5 ILE H 2.700 . 3.560 3.556 3.554 3.559 . 0 0 "[ . 1]" 1
65 1 4 LYS HA 1 6 LEU H 3.450 . 5.060 4.434 4.405 4.456 . 0 0 "[ . 1]" 1
66 1 4 LYS HA 1 7 ARG H 3.920 . 6.010 3.974 3.899 4.073 . 0 0 "[ . 1]" 1
67 1 4 LYS HA 1 7 ARG HB2 3.460 . 5.090 3.750 3.686 3.817 . 0 0 "[ . 1]" 1
68 1 4 LYS HA 1 7 ARG HB3 3.450 . 5.070 3.681 3.451 3.945 . 0 0 "[ . 1]" 1
69 1 4 LYS HA 1 7 ARG QD 3.680 . 5.520 5.425 5.399 5.443 . 0 0 "[ . 1]" 1
70 1 4 LYS HB2 1 5 ILE H 3.480 . 5.120 2.881 2.459 3.480 . 0 0 "[ . 1]" 1
71 1 4 LYS HB3 1 4 LYS QE 3.450 . 5.060 2.647 2.095 3.991 . 0 0 "[ . 1]" 1
72 1 4 LYS HB3 1 5 ILE H 3.540 . 5.250 3.024 2.438 3.432 . 0 0 "[ . 1]" 1
73 1 4 LYS HG2 1 5 ILE H 3.200 . 4.570 4.385 4.317 4.475 . 0 0 "[ . 1]" 1
74 1 4 LYS HG3 1 5 ILE H 3.640 . 5.450 4.869 4.739 5.028 . 0 0 "[ . 1]" 1
75 1 5 ILE H 1 5 ILE HB 2.990 . 4.150 3.620 3.618 3.623 . 0 0 "[ . 1]" 1
76 1 5 ILE H 1 5 ILE MD 3.170 . 4.500 3.614 3.537 3.681 . 0 0 "[ . 1]" 1
77 1 5 ILE H 1 5 ILE HG12 3.590 . 5.340 2.583 2.012 3.154 . 0 0 "[ . 1]" 1
78 1 5 ILE H 1 5 ILE HG13 3.240 . 4.650 2.339 1.920 2.768 . 0 0 "[ . 1]" 1
79 1 5 ILE H 1 5 ILE MG 2.910 . 3.980 2.368 2.246 2.480 . 0 0 "[ . 1]" 1
80 1 5 ILE H 1 6 LEU H 3.280 . 4.720 2.473 2.397 2.539 . 0 0 "[ . 1]" 1
81 1 5 ILE H 1 7 ARG H 3.980 . 6.120 4.353 4.261 4.409 . 0 0 "[ . 1]" 1
82 1 5 ILE HA 1 5 ILE MD 3.020 . 4.210 3.906 3.645 4.168 . 0 0 "[ . 1]" 1
83 1 5 ILE HA 1 5 ILE MG 2.860 . 3.890 2.307 2.249 2.368 . 0 0 "[ . 1]" 1
84 1 5 ILE HA 1 7 ARG H 3.930 . 6.030 4.762 4.618 4.835 . 0 0 "[ . 1]" 1
85 1 5 ILE HA 1 8 LYS HB2 3.740 . 5.650 3.073 2.830 3.457 . 0 0 "[ . 1]" 1
86 1 5 ILE HA 1 8 LYS HB3 3.870 . 5.900 4.023 3.381 4.717 . 0 0 "[ . 1]" 1
87 1 5 ILE HB 1 6 LEU H 3.010 . 4.190 3.800 3.774 3.821 . 0 0 "[ . 1]" 1
88 1 5 ILE MD 1 6 LEU H 3.150 . 4.470 3.180 2.502 3.856 . 0 0 "[ . 1]" 1
89 1 5 ILE HG12 1 6 LEU H 3.700 . 5.560 3.402 3.030 3.770 . 0 0 "[ . 1]" 1
90 1 5 ILE HG13 1 5 ILE MG 2.790 . 3.750 2.948 2.675 3.192 . 0 0 "[ . 1]" 1
91 1 5 ILE HG13 1 6 LEU H 3.980 . 6.120 2.127 2.077 2.159 . 0 0 "[ . 1]" 1
92 1 5 ILE MG 1 6 LEU H 3.070 . 4.300 3.998 3.952 4.041 . 0 0 "[ . 1]" 1
93 1 6 LEU H 1 6 LEU MD1 3.150 . 4.470 4.184 4.094 4.248 . 0 0 "[ . 1]" 1
94 1 6 LEU H 1 6 LEU MD2 3.030 . 4.220 4.127 4.044 4.216 . 0 0 "[ . 1]" 1
95 1 6 LEU H 1 6 LEU HG 3.360 . 4.880 4.392 4.242 4.605 . 0 0 "[ . 1]" 1
96 1 6 LEU H 1 7 ARG H 3.400 . 4.960 2.692 2.658 2.709 . 0 0 "[ . 1]" 1
97 1 6 LEU HA 1 6 LEU MD1 3.210 . 4.590 2.711 2.373 3.219 . 0 0 "[ . 1]" 1
98 1 6 LEU HA 1 6 LEU MD2 2.850 . 3.860 3.151 1.982 3.937 0.077 7 0 "[ . 1]" 1
99 1 6 LEU HA 1 9 ILE H 3.260 . 4.690 3.580 3.545 3.664 . 0 0 "[ . 1]" 1
100 1 6 LEU HA 1 9 ILE HB 3.190 . 4.540 3.516 3.271 3.865 . 0 0 "[ . 1]" 1
101 1 6 LEU QB 1 6 LEU MD2 2.850 . 3.860 2.212 2.073 2.418 . 0 0 "[ . 1]" 1
102 1 6 LEU QB 1 6 LEU HG 2.140 . 2.450 2.272 2.159 2.351 . 0 0 "[ . 1]" 1
103 1 6 LEU QB 1 7 ARG H 3.520 . 5.200 2.401 2.284 2.469 . 0 0 "[ . 1]" 1
104 1 6 LEU MD1 1 7 ARG H 3.050 . 4.270 3.555 2.840 4.006 . 0 0 "[ . 1]" 1
105 1 6 LEU MD1 1 7 ARG HA 2.890 . 3.940 3.427 2.631 3.951 0.011 4 0 "[ . 1]" 1
106 1 6 LEU MD2 1 7 ARG H 3.010 . 4.180 4.033 3.892 4.206 0.026 2 0 "[ . 1]" 1
107 1 6 LEU MD2 1 7 ARG HA 3.190 . 4.550 4.495 4.446 4.545 . 0 0 "[ . 1]" 1
108 1 6 LEU HG 1 7 ARG H 3.560 . 5.280 3.653 2.959 4.717 . 0 0 "[ . 1]" 1
109 1 7 ARG H 1 7 ARG QD 3.980 . 6.120 3.725 3.673 3.790 . 0 0 "[ . 1]" 1
110 1 7 ARG H 1 7 ARG HG2 3.430 . 5.020 4.590 4.580 4.604 . 0 0 "[ . 1]" 1
111 1 7 ARG H 1 7 ARG HG3 3.320 . 4.800 4.491 4.482 4.499 . 0 0 "[ . 1]" 1
112 1 7 ARG H 1 8 LYS H 3.510 . 5.180 2.840 2.796 2.865 . 0 0 "[ . 1]" 1
113 1 7 ARG HA 1 7 ARG QD 2.850 . 3.860 2.149 2.108 2.233 . 0 0 "[ . 1]" 1
114 1 7 ARG HA 1 7 ARG HG2 2.910 . 3.990 3.677 3.662 3.698 . 0 0 "[ . 1]" 1
115 1 7 ARG HA 1 7 ARG HG3 3.090 . 4.340 2.670 2.633 2.714 . 0 0 "[ . 1]" 1
116 1 7 ARG HA 1 9 ILE H 3.110 . 4.380 4.305 4.292 4.318 . 0 0 "[ . 1]" 1
117 1 7 ARG HA 1 10 VAL H 3.140 . 4.450 3.281 3.115 3.329 . 0 0 "[ . 1]" 1
118 1 7 ARG HA 1 10 VAL HB 2.930 . 4.030 2.845 2.383 2.939 . 0 0 "[ . 1]" 1
119 1 7 ARG HA 1 10 VAL MG1 3.020 . 4.210 4.082 3.715 4.149 . 0 0 "[ . 1]" 1
120 1 7 ARG HA 1 10 VAL MG2 2.890 . 3.950 2.350 2.127 2.443 . 0 0 "[ . 1]" 1
121 1 7 ARG HB2 1 8 LYS H 3.700 . 5.570 3.614 3.547 3.769 . 0 0 "[ . 1]" 1
122 1 7 ARG HB3 1 8 LYS H 3.390 . 4.950 2.566 2.472 2.753 . 0 0 "[ . 1]" 1
123 1 7 ARG HB3 1 11 ARG H 3.800 . 5.760 5.260 5.019 5.365 . 0 0 "[ . 1]" 1
124 1 7 ARG QD 1 8 LYS H 3.640 . 5.440 4.891 4.861 4.949 . 0 0 "[ . 1]" 1
125 1 7 ARG QD 1 9 ILE H 3.980 . 6.120 6.032 6.017 6.043 . 0 0 "[ . 1]" 1
126 1 7 ARG HG2 1 8 LYS H 3.460 . 5.080 4.800 4.708 4.939 . 0 0 "[ . 1]" 1
127 1 7 ARG HG3 1 8 LYS H 3.100 . 4.360 4.283 4.204 4.335 . 0 0 "[ . 1]" 1
128 1 8 LYS H 1 8 LYS QE 3.730 . 5.620 4.341 3.495 4.906 . 0 0 "[ . 1]" 1
129 1 8 LYS H 1 8 LYS HG2 3.520 . 5.200 3.653 2.208 4.577 . 0 0 "[ . 1]" 1
130 1 8 LYS H 1 8 LYS HG3 3.860 . 5.880 3.685 2.644 4.384 . 0 0 "[ . 1]" 1
131 1 8 LYS H 1 9 ILE H 3.140 . 4.440 2.861 2.843 2.901 . 0 0 "[ . 1]" 1
132 1 8 LYS HA 1 8 LYS QD 3.140 . 4.450 3.451 2.080 4.157 . 0 0 "[ . 1]" 1
133 1 8 LYS HA 1 8 LYS QE 3.370 . 4.910 3.878 1.929 4.617 . 0 0 "[ . 1]" 1
134 1 8 LYS HA 1 9 ILE H 2.700 . 3.560 3.546 3.543 3.554 . 0 0 "[ . 1]" 1
135 1 8 LYS HA 1 10 VAL H 3.180 . 4.520 4.474 4.470 4.490 . 0 0 "[ . 1]" 1
136 1 8 LYS HA 1 11 ARG H 3.560 . 5.290 3.750 3.709 3.951 . 0 0 "[ . 1]" 1
137 1 8 LYS HA 1 11 ARG HB2 2.840 . 3.840 3.545 3.430 3.741 . 0 0 "[ . 1]" 1
138 1 8 LYS HA 1 11 ARG HB3 3.070 . 4.300 3.493 3.319 3.847 . 0 0 "[ . 1]" 1
139 1 8 LYS HB2 1 9 ILE H 3.470 . 5.100 3.119 2.514 3.718 . 0 0 "[ . 1]" 1
140 1 8 LYS HB3 1 9 ILE H 3.130 . 4.430 2.969 2.438 3.504 . 0 0 "[ . 1]" 1
141 1 8 LYS QE 1 9 ILE H 3.980 . 6.120 5.048 4.032 6.042 . 0 0 "[ . 1]" 1
142 1 8 LYS HG2 1 9 ILE H 3.980 . 6.120 4.493 4.033 5.059 . 0 0 "[ . 1]" 1
143 1 8 LYS HG3 1 9 ILE H 3.980 . 6.120 4.854 4.678 5.044 . 0 0 "[ . 1]" 1
144 1 9 ILE H 1 9 ILE HB 2.840 . 3.840 2.584 2.497 2.615 . 0 0 "[ . 1]" 1
145 1 9 ILE H 1 9 ILE MD 3.150 . 4.460 2.855 1.936 3.298 . 0 0 "[ . 1]" 1
146 1 9 ILE H 1 9 ILE HG12 2.850 . 3.860 2.510 1.976 3.859 . 0 0 "[ . 1]" 1
147 1 9 ILE H 1 9 ILE HG13 3.430 . 5.030 3.276 2.061 3.524 . 0 0 "[ . 1]" 1
148 1 9 ILE H 1 9 ILE MG 3.420 . 5.000 3.765 3.762 3.767 . 0 0 "[ . 1]" 1
149 1 9 ILE H 1 10 VAL H 3.280 . 4.720 2.659 2.519 2.694 . 0 0 "[ . 1]" 1
150 1 9 ILE HA 1 9 ILE MD 2.750 . 3.660 2.451 1.975 3.884 0.224 1 0 "[ . 1]" 1
151 1 9 ILE HA 1 9 ILE HG12 3.010 . 4.190 3.159 2.693 3.529 . 0 0 "[ . 1]" 1
152 1 9 ILE HA 1 9 ILE HG13 2.990 . 4.150 3.375 2.318 3.751 . 0 0 "[ . 1]" 1
153 1 9 ILE HA 1 9 ILE MG 2.810 . 3.780 2.361 2.286 2.386 . 0 0 "[ . 1]" 1
154 1 9 ILE HA 1 10 VAL H 2.740 . 3.640 3.536 3.516 3.540 . 0 0 "[ . 1]" 1
155 1 9 ILE HA 1 11 ARG H 3.520 . 5.200 4.683 4.645 4.723 . 0 0 "[ . 1]" 1
156 1 9 ILE HA 1 12 ALA MB 2.890 . 3.940 2.922 2.800 3.055 . 0 0 "[ . 1]" 1
157 1 9 ILE HB 1 10 VAL HA 3.530 . 5.220 4.175 4.145 4.275 . 0 0 "[ . 1]" 1
158 1 9 ILE MD 1 10 VAL H 3.330 . 4.820 4.388 3.682 4.593 . 0 0 "[ . 1]" 1
159 1 9 ILE HG12 1 10 VAL H 3.640 . 5.450 4.395 4.077 5.192 . 0 0 "[ . 1]" 1
160 1 9 ILE HG13 1 10 VAL H 3.980 . 6.120 4.780 4.209 4.867 . 0 0 "[ . 1]" 1
161 1 9 ILE MG 1 10 VAL H 3.220 . 4.610 3.516 3.453 3.546 . 0 0 "[ . 1]" 1
162 1 9 ILE MG 1 10 VAL HA 3.190 . 4.550 3.541 3.440 3.579 . 0 0 "[ . 1]" 1
163 1 10 VAL H 1 10 VAL HB 2.800 . 3.760 2.628 2.604 2.633 . 0 0 "[ . 1]" 1
164 1 10 VAL H 1 10 VAL MG1 2.810 . 3.780 3.763 3.762 3.765 . 0 0 "[ . 1]" 1
165 1 10 VAL H 1 10 VAL MG2 3.000 . 4.170 1.981 1.922 2.035 . 0 0 "[ . 1]" 1
166 1 10 VAL H 1 11 ARG H 3.090 . 4.340 2.811 2.766 2.820 . 0 0 "[ . 1]" 1
167 1 10 VAL H 1 12 ALA H 3.330 . 4.820 4.401 4.364 4.410 . 0 0 "[ . 1]" 1
168 1 10 VAL HA 1 10 VAL MG1 2.940 . 4.040 2.370 2.289 2.390 . 0 0 "[ . 1]" 1
169 1 10 VAL HA 1 10 VAL MG2 2.690 . 3.540 2.391 2.369 2.452 . 0 0 "[ . 1]" 1
170 1 10 VAL HA 1 12 ALA H 3.470 . 5.100 4.730 4.721 4.735 . 0 0 "[ . 1]" 1
171 1 10 VAL HA 1 12 ALA MB 3.690 . 5.550 5.165 5.121 5.199 . 0 0 "[ . 1]" 1
172 1 10 VAL HA 1 13 LEU H 3.280 . 4.720 3.636 3.628 3.640 . 0 0 "[ . 1]" 1
173 1 10 VAL HA 1 13 LEU QB 3.300 . 4.760 2.493 2.491 2.500 . 0 0 "[ . 1]" 1
174 1 10 VAL HA 1 13 LEU HG 3.500 . 5.160 4.388 4.370 4.400 . 0 0 "[ . 1]" 1
175 1 10 VAL HB 1 11 ARG H 3.450 . 5.060 2.351 2.350 2.353 . 0 0 "[ . 1]" 1
176 1 10 VAL HB 1 13 LEU QB 3.510 . 5.180 5.115 5.114 5.117 . 0 0 "[ . 1]" 1
177 1 10 VAL MG1 1 11 ARG H 3.770 . 5.710 3.356 3.337 3.359 . 0 0 "[ . 1]" 1
178 1 10 VAL MG2 1 11 ARG H 3.850 . 5.860 3.655 3.652 3.667 . 0 0 "[ . 1]" 1
179 1 11 ARG H 1 11 ARG HG2 3.590 . 5.340 4.466 4.153 4.617 . 0 0 "[ . 1]" 1
180 1 11 ARG H 1 11 ARG HG3 3.380 . 4.920 4.448 4.148 4.491 . 0 0 "[ . 1]" 1
181 1 11 ARG HA 1 11 ARG QD 3.010 . 4.190 2.574 2.122 4.091 . 0 0 "[ . 1]" 1
182 1 11 ARG HB2 1 11 ARG QD 3.080 . 4.320 2.605 2.200 3.275 . 0 0 "[ . 1]" 1
183 1 11 ARG HB2 1 12 ALA H 3.490 . 5.140 3.524 3.469 3.636 . 0 0 "[ . 1]" 1
184 1 11 ARG HB3 1 11 ARG QD 2.930 . 4.020 2.890 2.189 3.275 . 0 0 "[ . 1]" 1
185 1 11 ARG HB3 1 11 ARG HG3 2.390 . 2.950 2.597 2.541 2.991 0.041 7 0 "[ . 1]" 1
186 1 11 ARG HB3 1 12 ALA H 3.490 . 5.150 2.310 2.299 2.325 . 0 0 "[ . 1]" 1
187 1 11 ARG QD 1 12 ALA H 3.930 . 6.030 4.385 3.337 4.831 . 0 0 "[ . 1]" 1
188 1 11 ARG HG3 1 12 ALA H 3.680 . 5.530 4.326 3.815 4.926 . 0 0 "[ . 1]" 1
189 1 12 ALA H 1 12 ALA MB 2.930 . 4.030 2.167 2.117 2.210 . 0 0 "[ . 1]" 1
190 1 12 ALA H 1 13 LEU H 3.320 . 4.800 2.776 2.775 2.780 . 0 0 "[ . 1]" 1
191 1 12 ALA MB 1 13 LEU H 2.990 . 4.150 2.453 2.398 2.551 . 0 0 "[ . 1]" 1
192 1 13 LEU H 1 13 LEU QB 2.970 . 4.110 2.179 2.178 2.181 . 0 0 "[ . 1]" 1
193 1 13 LEU H 1 13 LEU MD2 3.000 . 4.160 3.940 3.935 3.945 . 0 0 "[ . 1]" 1
194 1 13 LEU H 1 13 LEU HG 2.990 . 4.140 2.861 2.857 2.864 . 0 0 "[ . 1]" 1
195 1 13 LEU HA 1 13 LEU MD1 2.860 . 3.880 3.822 3.821 3.822 . 0 0 "[ . 1]" 1
196 1 13 LEU HA 1 13 LEU MD2 2.860 . 3.880 2.111 2.065 2.171 . 0 0 "[ . 1]" 1
197 1 13 LEU HA 1 13 LEU HG 3.100 . 4.360 2.663 2.661 2.665 . 0 0 "[ . 1]" 1
198 1 13 LEU QB 1 13 LEU MD1 2.740 . 3.640 2.047 2.045 2.054 . 0 0 "[ . 1]" 1
199 1 13 LEU QB 1 13 LEU MD2 2.810 . 3.780 2.226 2.181 2.275 . 0 0 "[ . 1]" 1
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