NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444424 |
2khk   |
16247 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2khk
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 153
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.900
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0190
_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 MET 0.000 0.000 . 0 "[ . 1]"
1 2 ALA 0.000 0.000 . 0 "[ . 1]"
1 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 ILE 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.017 0.017 5 0 "[ . 1]"
1 7 ARG 0.128 0.056 9 0 "[ . 1]"
1 8 GLN 0.111 0.056 9 0 "[ . 1]"
1 9 LYS 0.000 0.000 . 0 "[ . 1]"
1 10 GLU 0.000 0.000 . 0 "[ . 1]"
1 11 ILE 0.001 0.001 1 0 "[ . 1]"
1 12 ALA 0.000 0.000 . 0 "[ . 1]"
1 13 ASP 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 SER 0.000 0.000 . 0 "[ . 1]"
1 18 ALA 0.002 0.002 1 0 "[ . 1]"
1 19 GLU 0.002 0.002 1 0 "[ . 1]"
1 21 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 HIS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.000 0.000 . 0 "[ . 1]"
1 24 ASP 0.000 0.000 . 0 "[ . 1]"
1 25 LEU 0.000 0.000 . 0 "[ . 1]"
1 26 ASP 0.000 0.000 . 0 "[ . 1]"
1 27 LEU 0.000 0.000 . 0 "[ . 1]"
1 28 ALA 0.000 0.000 . 0 "[ . 1]"
1 29 LYS 0.000 0.000 . 0 "[ . 1]"
1 30 ALA 0.000 0.000 . 0 "[ . 1]"
1 31 SER 0.000 0.000 . 0 "[ . 1]"
1 32 ALA 0.000 0.000 . 0 "[ . 1]"
1 33 THR 0.000 0.000 . 0 "[ . 1]"
1 34 ASP 0.000 0.000 . 0 "[ . 1]"
1 35 GLN 0.000 0.000 . 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 0 "[ . 1]"
1 37 LYS 0.000 0.000 . 0 "[ . 1]"
1 38 LYS 0.000 0.000 . 0 "[ . 1]"
1 39 ALA 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.037 0.027 6 0 "[ . 1]"
1 41 ALA 0.007 0.007 6 0 "[ . 1]"
1 42 GLU 0.000 0.000 . 0 "[ . 1]"
1 45 VAL 0.000 0.000 . 0 "[ . 1]"
1 46 ILE 0.000 0.000 . 0 "[ . 1]"
1 47 ILE 0.023 0.011 9 0 "[ . 1]"
1 48 GLU 0.023 0.011 9 0 "[ . 1]"
1 50 ALA 0.000 0.000 . 0 "[ . 1]"
1 51 ASN 0.000 0.000 . 0 "[ . 1]"
1 52 LYS 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 MET H1 1 1 MET QB . . 3.690 2.545 2.076 3.301 . 0 0 "[ . 1]" 1
2 1 1 MET H1 1 1 MET HG2 . . 5.500 3.981 2.735 4.747 . 0 0 "[ . 1]" 1
3 1 1 MET H1 1 1 MET QG . . 4.780 3.076 2.309 3.915 . 0 0 "[ . 1]" 1
4 1 1 MET H1 1 1 MET HG3 . . 5.500 3.361 2.379 4.324 . 0 0 "[ . 1]" 1
5 1 1 MET H1 1 2 ALA H . . 5.500 3.692 2.156 4.644 . 0 0 "[ . 1]" 1
6 1 1 MET QB 1 2 ALA H . . 4.300 3.540 2.396 4.045 . 0 0 "[ . 1]" 1
7 1 1 MET HB2 1 2 ALA H . . 5.030 4.118 2.423 4.652 . 0 0 "[ . 1]" 1
8 1 1 MET HB3 1 2 ALA H . . 5.030 4.025 3.524 4.653 . 0 0 "[ . 1]" 1
9 1 1 MET HG2 1 2 ALA H . . 5.500 4.586 3.489 5.340 . 0 0 "[ . 1]" 1
10 1 1 MET HG3 1 2 ALA H . . 5.500 4.501 3.412 5.258 . 0 0 "[ . 1]" 1
11 1 3 ALA HA 1 5 GLU H . . 4.530 3.956 3.196 4.424 . 0 0 "[ . 1]" 1
12 1 3 ALA MB 1 4 ILE H . . 3.830 3.385 3.001 3.710 . 0 0 "[ . 1]" 1
13 1 4 ILE H 1 4 ILE HB . . 3.630 2.904 2.532 3.619 . 0 0 "[ . 1]" 1
14 1 4 ILE H 1 4 ILE MD . . 3.980 3.024 2.222 3.845 . 0 0 "[ . 1]" 1
15 1 4 ILE H 1 4 ILE QG . . 4.490 2.427 1.944 3.360 . 0 0 "[ . 1]" 1
16 1 4 ILE H 1 5 GLU H . . 3.850 2.555 2.054 2.871 . 0 0 "[ . 1]" 1
17 1 4 ILE HB 1 5 GLU H . . 4.180 2.800 2.031 4.004 . 0 0 "[ . 1]" 1
18 1 4 ILE MD 1 5 GLU H . . 4.260 3.600 2.614 4.227 . 0 0 "[ . 1]" 1
19 1 5 GLU H 1 5 GLU QB . . 3.430 2.617 2.078 3.319 . 0 0 "[ . 1]" 1
20 1 5 GLU H 1 5 GLU QG . . 4.430 3.445 2.204 4.251 . 0 0 "[ . 1]" 1
21 1 6 LYS H 1 6 LYS QB . . 3.560 2.558 2.084 3.261 . 0 0 "[ . 1]" 1
22 1 6 LYS HA 1 7 ARG H . . 3.430 2.421 2.141 3.447 0.017 5 0 "[ . 1]" 1
23 1 6 LYS QG 1 7 ARG H . . 5.190 3.897 2.234 4.650 . 0 0 "[ . 1]" 1
24 1 7 ARG H 1 7 ARG QB . . 3.690 2.489 2.172 3.341 . 0 0 "[ . 1]" 1
25 1 7 ARG H 1 7 ARG QG . . 4.460 3.229 2.131 4.092 . 0 0 "[ . 1]" 1
26 1 7 ARG HA 1 8 GLN H . . 3.500 2.764 2.157 3.556 0.056 9 0 "[ . 1]" 1
27 1 9 LYS QD 1 10 GLU H . . 4.910 4.467 3.913 4.834 . 0 0 "[ . 1]" 1
28 1 10 GLU H 1 10 GLU HG2 . . 5.500 4.136 3.422 4.590 . 0 0 "[ . 1]" 1
29 1 10 GLU H 1 10 GLU QG . . 4.820 3.529 3.012 3.972 . 0 0 "[ . 1]" 1
30 1 10 GLU H 1 10 GLU HG3 . . 5.500 3.890 3.080 4.543 . 0 0 "[ . 1]" 1
31 1 11 ILE H 1 11 ILE HB . . 3.740 3.115 2.569 3.615 . 0 0 "[ . 1]" 1
32 1 11 ILE H 1 11 ILE MD . . 3.770 3.078 2.038 3.771 0.001 1 0 "[ . 1]" 1
33 1 11 ILE H 1 11 ILE HG12 . . 4.110 3.032 1.952 3.774 . 0 0 "[ . 1]" 1
34 1 11 ILE H 1 11 ILE QG . . 3.560 2.128 1.931 2.428 . 0 0 "[ . 1]" 1
35 1 11 ILE H 1 11 ILE HG13 . . 4.110 2.489 1.950 3.119 . 0 0 "[ . 1]" 1
36 1 11 ILE HB 1 12 ALA H . . 4.310 2.943 2.083 3.816 . 0 0 "[ . 1]" 1
37 1 11 ILE MD 1 12 ALA H . . 4.230 3.486 2.502 4.105 . 0 0 "[ . 1]" 1
38 1 11 ILE QG 1 12 ALA H . . 5.340 3.047 1.989 4.088 . 0 0 "[ . 1]" 1
39 1 12 ALA H 1 13 ASP H . . 4.540 2.804 2.757 2.854 . 0 0 "[ . 1]" 1
40 1 12 ALA HA 1 14 GLY H . . 5.060 4.666 4.462 4.808 . 0 0 "[ . 1]" 1
41 1 12 ALA MB 1 13 ASP H . . 4.000 2.407 2.218 2.708 . 0 0 "[ . 1]" 1
42 1 13 ASP H 1 13 ASP QB . . 3.610 2.172 2.063 2.265 . 0 0 "[ . 1]" 1
43 1 13 ASP H 1 14 GLY H . . 4.650 2.853 2.759 2.945 . 0 0 "[ . 1]" 1
44 1 13 ASP QB 1 14 GLY H . . 4.130 2.498 2.302 2.690 . 0 0 "[ . 1]" 1
45 1 13 ASP HB2 1 14 GLY H . . 4.840 2.996 2.585 3.804 . 0 0 "[ . 1]" 1
46 1 13 ASP HB3 1 14 GLY H . . 4.840 2.870 2.323 3.311 . 0 0 "[ . 1]" 1
47 1 14 GLY H 1 15 LEU H . . 3.890 2.610 2.573 2.675 . 0 0 "[ . 1]" 1
48 1 14 GLY H 1 15 LEU HA . . 5.500 5.206 5.180 5.260 . 0 0 "[ . 1]" 1
49 1 15 LEU H 1 15 LEU QB . . 3.400 2.135 2.023 2.220 . 0 0 "[ . 1]" 1
50 1 15 LEU H 1 15 LEU QD . . 4.530 3.417 2.677 3.711 . 0 0 "[ . 1]" 1
51 1 15 LEU QB 1 16 ALA H . . 4.140 2.412 2.222 2.542 . 0 0 "[ . 1]" 1
52 1 15 LEU QD 1 16 ALA H . . 4.620 3.615 2.587 3.973 . 0 0 "[ . 1]" 1
53 1 16 ALA H 1 16 ALA MB . . 3.530 2.069 2.040 2.163 . 0 0 "[ . 1]" 1
54 1 16 ALA MB 1 17 SER H . . 4.050 2.729 2.673 2.782 . 0 0 "[ . 1]" 1
55 1 17 SER H 1 17 SER QB . . 3.670 2.273 2.193 2.417 . 0 0 "[ . 1]" 1
56 1 18 ALA H 1 19 GLU HA . . 5.080 5.071 5.065 5.082 0.002 1 0 "[ . 1]" 1
57 1 18 ALA MB 1 19 GLU H . . 3.870 2.627 2.457 2.791 . 0 0 "[ . 1]" 1
58 1 21 ALA MB 1 22 HIS H . . 5.060 2.382 2.211 2.542 . 0 0 "[ . 1]" 1
59 1 22 HIS HB2 1 23 LYS H . . 5.500 3.079 2.599 3.665 . 0 0 "[ . 1]" 1
60 1 22 HIS HB3 1 23 LYS H . . 5.500 2.678 2.233 3.123 . 0 0 "[ . 1]" 1
61 1 24 ASP H 1 24 ASP QB . . 3.590 2.233 2.163 2.304 . 0 0 "[ . 1]" 1
62 1 24 ASP H 1 25 LEU H . . 5.110 2.855 2.782 2.958 . 0 0 "[ . 1]" 1
63 1 24 ASP HA 1 27 LEU H . . 4.180 3.779 3.551 3.895 . 0 0 "[ . 1]" 1
64 1 24 ASP HA 1 28 ALA H . . 5.130 3.980 3.778 4.154 . 0 0 "[ . 1]" 1
65 1 24 ASP HB2 1 25 LEU H . . 4.480 3.471 2.592 3.751 . 0 0 "[ . 1]" 1
66 1 24 ASP HB3 1 25 LEU H . . 4.480 2.503 2.230 3.475 . 0 0 "[ . 1]" 1
67 1 25 LEU H 1 25 LEU QB . . 3.050 2.080 2.021 2.221 . 0 0 "[ . 1]" 1
68 1 25 LEU H 1 25 LEU QD . . 4.910 3.177 2.442 3.698 . 0 0 "[ . 1]" 1
69 1 25 LEU QD 1 26 ASP H . . 4.470 3.750 2.958 4.038 . 0 0 "[ . 1]" 1
70 1 26 ASP H 1 26 ASP HB2 . . 4.160 2.262 2.074 2.707 . 0 0 "[ . 1]" 1
71 1 26 ASP H 1 26 ASP QB . . 3.360 2.149 2.049 2.254 . 0 0 "[ . 1]" 1
72 1 26 ASP H 1 26 ASP HB3 . . 4.160 3.063 2.365 3.473 . 0 0 "[ . 1]" 1
73 1 26 ASP QB 1 27 LEU H . . 4.180 2.402 2.213 2.648 . 0 0 "[ . 1]" 1
74 1 26 ASP HB2 1 27 LEU H . . 4.750 3.186 2.614 3.844 . 0 0 "[ . 1]" 1
75 1 26 ASP HB3 1 27 LEU H . . 4.750 2.592 2.231 2.973 . 0 0 "[ . 1]" 1
76 1 27 LEU H 1 27 LEU QB . . 3.840 2.113 2.022 2.332 . 0 0 "[ . 1]" 1
77 1 27 LEU H 1 27 LEU QD . . 5.110 3.024 2.360 3.703 . 0 0 "[ . 1]" 1
78 1 27 LEU QD 1 28 ALA H . . 4.620 3.873 3.498 4.058 . 0 0 "[ . 1]" 1
79 1 28 ALA H 1 28 ALA MB . . 3.550 2.153 2.025 2.233 . 0 0 "[ . 1]" 1
80 1 28 ALA MB 1 29 LYS H . . 3.800 2.362 2.145 2.671 . 0 0 "[ . 1]" 1
81 1 29 LYS H 1 29 LYS QB . . 3.590 2.159 2.046 2.363 . 0 0 "[ . 1]" 1
82 1 29 LYS H 1 29 LYS QD . . 5.300 4.309 3.234 4.640 . 0 0 "[ . 1]" 1
83 1 29 LYS H 1 29 LYS QG . . 3.970 3.350 2.361 3.969 . 0 0 "[ . 1]" 1
84 1 30 ALA MB 1 31 SER H . . 4.350 2.451 2.321 2.640 . 0 0 "[ . 1]" 1
85 1 31 SER HA 1 34 ASP H . . 5.110 3.784 3.624 4.013 . 0 0 "[ . 1]" 1
86 1 31 SER HA 1 35 GLN H . . 4.860 3.881 3.669 4.053 . 0 0 "[ . 1]" 1
87 1 31 SER HB2 1 32 ALA H . . 5.500 3.545 2.712 4.089 . 0 0 "[ . 1]" 1
88 1 31 SER HB3 1 32 ALA H . . 5.500 2.765 2.452 3.813 . 0 0 "[ . 1]" 1
89 1 32 ALA MB 1 33 THR H . . 4.270 2.310 2.086 2.576 . 0 0 "[ . 1]" 1
90 1 33 THR H 1 33 THR HB . . 3.790 2.888 2.491 3.618 . 0 0 "[ . 1]" 1
91 1 33 THR H 1 33 THR MG . . 4.580 3.135 2.048 3.762 . 0 0 "[ . 1]" 1
92 1 33 THR MG 1 34 ASP H . . 5.020 3.370 2.195 4.027 . 0 0 "[ . 1]" 1
93 1 34 ASP H 1 34 ASP QB . . 3.570 2.187 2.045 2.262 . 0 0 "[ . 1]" 1
94 1 34 ASP QB 1 35 GLN H . . 4.080 2.452 2.196 2.583 . 0 0 "[ . 1]" 1
95 1 34 ASP HB2 1 35 GLN H . . 4.750 3.380 2.712 3.836 . 0 0 "[ . 1]" 1
96 1 34 ASP HB3 1 35 GLN H . . 4.750 2.625 2.215 3.228 . 0 0 "[ . 1]" 1
97 1 35 GLN H 1 35 GLN QB . . 3.520 2.203 2.052 2.302 . 0 0 "[ . 1]" 1
98 1 35 GLN H 1 35 GLN QG . . 4.460 3.516 2.474 4.026 . 0 0 "[ . 1]" 1
99 1 35 GLN H 1 36 LEU H . . 4.450 2.806 2.665 2.940 . 0 0 "[ . 1]" 1
100 1 35 GLN QB 1 36 LEU H . . 4.160 2.429 2.148 2.610 . 0 0 "[ . 1]" 1
101 1 35 GLN HB2 1 36 LEU H . . 4.850 3.291 2.334 3.915 . 0 0 "[ . 1]" 1
102 1 35 GLN HB3 1 36 LEU H . . 4.850 2.665 2.164 3.218 . 0 0 "[ . 1]" 1
103 1 35 GLN QG 1 36 LEU H . . 4.850 4.009 3.632 4.370 . 0 0 "[ . 1]" 1
104 1 36 LEU H 1 36 LEU HB2 . . 4.050 2.246 2.044 2.406 . 0 0 "[ . 1]" 1
105 1 36 LEU H 1 36 LEU HB3 . . 4.050 3.051 2.624 3.574 . 0 0 "[ . 1]" 1
106 1 36 LEU H 1 36 LEU QD . . 4.990 3.243 2.094 3.662 . 0 0 "[ . 1]" 1
107 1 36 LEU QB 1 37 LYS H . . 3.720 2.347 2.158 2.647 . 0 0 "[ . 1]" 1
108 1 36 LEU HB2 1 37 LYS H . . 4.450 3.181 2.366 3.690 . 0 0 "[ . 1]" 1
109 1 36 LEU HB3 1 37 LYS H . . 4.450 2.596 2.178 3.299 . 0 0 "[ . 1]" 1
110 1 37 LYS H 1 37 LYS HB2 . . 4.180 2.385 2.063 2.634 . 0 0 "[ . 1]" 1
111 1 37 LYS H 1 37 LYS QB . . 3.530 2.232 2.042 2.570 . 0 0 "[ . 1]" 1
112 1 37 LYS H 1 37 LYS HB3 . . 4.180 2.820 2.435 3.586 . 0 0 "[ . 1]" 1
113 1 37 LYS H 1 37 LYS QD . . 4.220 3.926 3.217 4.217 . 0 0 "[ . 1]" 1
114 1 37 LYS H 1 37 LYS HG2 . . 4.760 4.355 2.504 4.641 . 0 0 "[ . 1]" 1
115 1 37 LYS H 1 37 LYS QG . . 4.050 3.812 2.207 4.042 . 0 0 "[ . 1]" 1
116 1 37 LYS H 1 37 LYS HG3 . . 4.760 4.225 2.453 4.614 . 0 0 "[ . 1]" 1
117 1 37 LYS HG2 1 38 LYS H . . 5.210 4.436 3.878 5.004 . 0 0 "[ . 1]" 1
118 1 37 LYS HG3 1 38 LYS H . . 5.210 4.312 3.870 4.850 . 0 0 "[ . 1]" 1
119 1 38 LYS H 1 38 LYS QB . . 3.590 2.187 2.058 2.387 . 0 0 "[ . 1]" 1
120 1 38 LYS H 1 38 LYS QG . . 4.470 3.479 2.505 4.011 . 0 0 "[ . 1]" 1
121 1 38 LYS H 1 39 ALA MB . . 5.210 4.359 4.177 4.434 . 0 0 "[ . 1]" 1
122 1 39 ALA MB 1 40 LYS H . . 3.840 2.455 2.268 2.580 . 0 0 "[ . 1]" 1
123 1 40 LYS H 1 40 LYS QB . . 3.470 2.218 2.042 2.563 . 0 0 "[ . 1]" 1
124 1 40 LYS H 1 40 LYS QD . . 5.300 4.100 2.768 4.753 . 0 0 "[ . 1]" 1
125 1 40 LYS H 1 40 LYS QE . . 5.330 4.478 3.028 5.163 . 0 0 "[ . 1]" 1
126 1 40 LYS H 1 40 LYS HG2 . . 4.400 3.609 1.940 4.402 0.002 6 0 "[ . 1]" 1
127 1 40 LYS H 1 40 LYS HG3 . . 4.400 3.745 2.998 4.427 0.027 6 0 "[ . 1]" 1
128 1 40 LYS QD 1 41 ALA H . . 4.700 4.267 3.536 4.707 0.007 6 0 "[ . 1]" 1
129 1 40 LYS QE 1 41 ALA H . . 5.340 4.655 3.797 5.313 . 0 0 "[ . 1]" 1
130 1 41 ALA MB 1 42 GLU H . . 4.040 2.570 2.205 2.750 . 0 0 "[ . 1]" 1
131 1 42 GLU H 1 42 GLU HB2 . . 3.840 2.497 2.134 3.600 . 0 0 "[ . 1]" 1
132 1 42 GLU H 1 42 GLU QB . . 3.360 2.241 2.114 2.570 . 0 0 "[ . 1]" 1
133 1 42 GLU H 1 42 GLU HB3 . . 3.840 2.861 2.386 3.498 . 0 0 "[ . 1]" 1
134 1 45 VAL H 1 45 VAL HB . . 3.980 3.025 2.470 3.911 . 0 0 "[ . 1]" 1
135 1 45 VAL HB 1 46 ILE H . . 4.990 3.415 2.049 4.417 . 0 0 "[ . 1]" 1
136 1 46 ILE H 1 46 ILE HB . . 4.000 2.933 2.467 3.796 . 0 0 "[ . 1]" 1
137 1 46 ILE H 1 46 ILE MD . . 4.640 3.394 1.927 4.374 . 0 0 "[ . 1]" 1
138 1 46 ILE H 1 46 ILE QG . . 4.430 3.267 2.049 4.169 . 0 0 "[ . 1]" 1
139 1 46 ILE HB 1 47 ILE H . . 4.430 3.510 2.045 4.428 . 0 0 "[ . 1]" 1
140 1 46 ILE MD 1 47 ILE H . . 5.150 3.665 2.152 5.009 . 0 0 "[ . 1]" 1
141 1 46 ILE MG 1 47 ILE H . . 5.500 3.343 2.077 3.826 . 0 0 "[ . 1]" 1
142 1 47 ILE H 1 47 ILE MD . . 5.210 3.835 2.445 4.976 . 0 0 "[ . 1]" 1
143 1 47 ILE H 1 47 ILE HG12 . . 5.500 3.391 1.954 4.756 . 0 0 "[ . 1]" 1
144 1 47 ILE H 1 47 ILE HG13 . . 5.500 3.343 2.350 4.622 . 0 0 "[ . 1]" 1
145 1 47 ILE HA 1 48 GLU H . . 3.550 2.592 2.194 3.561 0.011 9 0 "[ . 1]" 1
146 1 47 ILE HB 1 48 GLU H . . 4.020 2.894 1.949 4.017 . 0 0 "[ . 1]" 1
147 1 47 ILE MD 1 48 GLU H . . 4.080 3.532 1.927 3.932 . 0 0 "[ . 1]" 1
148 1 47 ILE HG12 1 48 GLU H . . 5.500 4.313 2.795 5.192 . 0 0 "[ . 1]" 1
149 1 47 ILE HG13 1 48 GLU H . . 5.500 3.518 1.986 5.223 . 0 0 "[ . 1]" 1
150 1 47 ILE MG 1 48 GLU H . . 5.500 3.361 2.340 3.876 . 0 0 "[ . 1]" 1
151 1 50 ALA MB 1 51 ASN H . . 5.500 2.963 2.112 3.707 . 0 0 "[ . 1]" 1
152 1 52 LYS H 1 52 LYS QD . . 4.820 4.091 3.149 4.588 . 0 0 "[ . 1]" 1
153 1 52 LYS H 1 52 LYS QG . . 4.900 2.989 1.931 4.026 . 0 0 "[ . 1]" 1
stop_
save_
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