NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386098 |
1ldr   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ldr
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 198
_Distance_constraint_stats_list.Viol_count 469
_Distance_constraint_stats_list.Viol_total 630.485
_Distance_constraint_stats_list.Viol_max 0.374
_Distance_constraint_stats_list.Viol_rms 0.0714
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0318
_Distance_constraint_stats_list.Viol_average_violations_only 0.1344
_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 5 VAL 1.357 0.186 7 0 "[ . 1]"
1 6 THR 0.257 0.064 6 0 "[ . 1]"
1 7 CYS 3.002 0.294 9 0 "[ . 1]"
1 8 LYS 0.067 0.067 10 0 "[ . 1]"
1 9 SER 0.067 0.067 10 0 "[ . 1]"
1 10 GLY 0.000 0.000 . 0 "[ . 1]"
1 11 ASP 4.441 0.255 2 0 "[ . 1]"
1 12 PHE 5.885 0.329 1 0 "[ . 1]"
1 13 SER 0.043 0.043 1 0 "[ . 1]"
1 14 CYS 4.443 0.308 2 0 "[ . 1]"
1 15 GLY 0.323 0.072 10 0 "[ . 1]"
1 16 GLY 0.323 0.072 10 0 "[ . 1]"
1 17 ARG 0.000 0.000 . 0 "[ . 1]"
1 18 VAL 2.025 0.238 2 0 "[ . 1]"
1 19 ASN 0.266 0.158 9 0 "[ . 1]"
1 20 ARG 0.305 0.213 1 0 "[ . 1]"
1 21 CYS 2.666 0.279 5 0 "[ . 1]"
1 22 ILE 0.009 0.008 7 0 "[ . 1]"
1 23 PRO 4.449 0.240 1 0 "[ . 1]"
1 24 GLN 3.149 0.352 7 0 "[ . 1]"
1 25 PHE 4.035 0.352 7 0 "[ . 1]"
1 26 TRP 8.937 0.374 7 0 "[ . 1]"
1 27 ARG 1.941 0.212 1 0 "[ . 1]"
1 28 CYS 0.038 0.020 4 0 "[ . 1]"
1 29 ASP 5.277 0.302 2 0 "[ . 1]"
1 30 GLY 3.938 0.329 1 0 "[ . 1]"
1 31 GLN 3.839 0.225 7 0 "[ . 1]"
1 32 VAL 1.739 0.185 3 0 "[ . 1]"
1 33 ASP 5.526 0.374 7 0 "[ . 1]"
1 34 CYS 3.007 0.212 4 0 "[ . 1]"
1 35 ASP 0.000 0.000 . 0 "[ . 1]"
1 36 ASN 1.427 0.296 9 0 "[ . 1]"
1 37 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 SER 0.000 0.000 . 0 "[ . 1]"
1 39 ASP 6.459 0.209 5 0 "[ . 1]"
1 40 GLU 0.443 0.095 1 0 "[ . 1]"
1 41 GLN 3.518 0.275 9 0 "[ . 1]"
1 43 CYS 0.160 0.046 6 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 5 VAL H 1 5 VAL HA 0.000 . 2.700 2.784 2.341 2.886 0.186 7 0 "[ . 1]" 1
2 1 5 VAL H 1 5 VAL HB 0.000 . 2.700 2.571 2.512 2.859 0.159 5 0 "[ . 1]" 1
3 1 5 VAL HA 1 5 VAL HB 0.000 . 2.700 2.466 2.450 2.475 . 0 0 "[ . 1]" 1
4 1 6 THR HA 1 6 THR HB 0.000 . 2.700 2.627 2.367 2.764 0.064 6 0 "[ . 1]" 1
5 1 6 THR HA 1 7 CYS H 0.000 . 3.500 2.803 2.181 3.563 0.063 10 0 "[ . 1]" 1
6 1 6 THR HB 1 7 CYS H 0.000 . 3.500 2.498 1.984 3.240 . 0 0 "[ . 1]" 1
7 1 6 THR MG 1 7 CYS H 0.000 . 6.500 3.551 2.867 4.038 . 0 0 "[ . 1]" 1
8 1 7 CYS H 1 8 LYS H 0.000 . 3.500 2.951 2.585 3.460 . 0 0 "[ . 1]" 1
9 1 7 CYS HA 1 7 CYS HB2 0.000 . 2.700 2.821 2.459 2.994 0.294 9 0 "[ . 1]" 1
10 1 7 CYS HA 1 7 CYS HB3 0.000 . 2.700 2.717 2.375 2.939 0.239 6 0 "[ . 1]" 1
11 1 7 CYS HB2 1 8 LYS H 0.000 . 5.000 4.036 2.440 4.640 . 0 0 "[ . 1]" 1
12 1 7 CYS HB3 1 8 LYS H 0.000 . 5.000 3.963 2.062 4.672 . 0 0 "[ . 1]" 1
13 1 7 CYS HB3 1 11 ASP HB2 0.000 . 3.500 2.720 1.978 3.583 0.083 5 0 "[ . 1]" 1
14 1 7 CYS HB3 1 11 ASP HB3 0.000 . 3.500 3.235 2.549 3.680 0.180 5 0 "[ . 1]" 1
15 1 8 LYS HA 1 9 SER H 0.000 . 3.500 2.752 2.263 3.567 0.067 10 0 "[ . 1]" 1
16 1 8 LYS QB 1 9 SER H 0.000 . 4.500 2.685 1.976 4.047 . 0 0 "[ . 1]" 1
17 1 10 GLY H 1 11 ASP H 0.000 . 3.500 2.462 2.111 2.722 . 0 0 "[ . 1]" 1
18 1 11 ASP H 1 11 ASP HB2 0.000 . 3.500 2.763 2.670 2.925 . 0 0 "[ . 1]" 1
19 1 11 ASP H 1 11 ASP HB3 0.000 . 3.500 3.652 3.606 3.711 0.211 4 0 "[ . 1]" 1
20 1 11 ASP HA 1 12 PHE H 0.000 . 2.700 2.747 2.705 2.787 0.087 8 0 "[ . 1]" 1
21 1 11 ASP HA 1 23 PRO HA 0.000 . 2.700 2.553 2.429 2.688 . 0 0 "[ . 1]" 1
22 1 11 ASP HA 1 24 GLN H 0.000 . 4.500 3.623 3.152 4.013 . 0 0 "[ . 1]" 1
23 1 11 ASP HB2 1 12 PHE H 0.000 . 5.000 2.618 2.534 2.765 . 0 0 "[ . 1]" 1
24 1 11 ASP HB2 1 12 PHE HA 0.000 . 3.700 3.905 3.832 3.955 0.255 2 0 "[ . 1]" 1
25 1 11 ASP HB2 1 21 CYS HA 0.000 . 6.000 5.286 4.865 5.557 . 0 0 "[ . 1]" 1
26 1 11 ASP HB2 1 21 CYS HB3 0.000 . 6.000 3.990 3.283 4.618 . 0 0 "[ . 1]" 1
27 1 11 ASP HB2 1 22 ILE H 0.000 . 4.500 4.284 3.994 4.500 0.000 4 0 "[ . 1]" 1
28 1 11 ASP HB3 1 12 PHE H 0.000 . 5.000 2.127 2.035 2.339 . 0 0 "[ . 1]" 1
29 1 12 PHE H 1 12 PHE QB 0.000 . 3.700 3.083 2.989 3.112 . 0 0 "[ . 1]" 1
30 1 12 PHE H 1 22 ILE H 0.000 . 3.500 2.110 1.939 2.330 . 0 0 "[ . 1]" 1
31 1 12 PHE H 1 22 ILE QG 0.000 . 6.000 3.969 3.702 4.626 . 0 0 "[ . 1]" 1
32 1 12 PHE QB 1 24 GLN HA 0.000 . 4.500 3.283 2.547 3.727 . 0 0 "[ . 1]" 1
33 1 12 PHE QD 1 14 CYS HA 0.000 . 5.500 3.682 3.500 3.801 . 0 0 "[ . 1]" 1
34 1 12 PHE QD 1 22 ILE HG12 0.000 . 4.700 4.470 4.327 4.708 0.008 7 0 "[ . 1]" 1
35 1 12 PHE QD 1 22 ILE HG13 0.000 . 4.700 3.246 2.870 4.409 . 0 0 "[ . 1]" 1
36 1 12 PHE QD 1 22 ILE MG 0.000 . 6.200 3.904 2.392 4.348 . 0 0 "[ . 1]" 1
37 1 12 PHE QE 1 14 CYS HA 0.000 . 2.700 2.019 1.960 2.077 . 0 0 "[ . 1]" 1
38 1 12 PHE QE 1 27 ARG HD2 0.000 . 3.500 3.123 2.792 3.588 0.088 9 0 "[ . 1]" 1
39 1 12 PHE QE 1 27 ARG HD3 0.000 . 3.500 3.364 2.946 3.712 0.212 1 0 "[ . 1]" 1
40 1 12 PHE QE 1 30 GLY HA3 0.000 . 6.000 4.154 3.738 4.398 . 0 0 "[ . 1]" 1
41 1 12 PHE QE 1 39 ASP HA 0.000 . 2.700 2.476 2.230 2.861 0.161 1 0 "[ . 1]" 1
42 1 12 PHE QE 1 39 ASP HB3 0.000 . 3.700 3.613 3.273 3.840 0.140 2 0 "[ . 1]" 1
43 1 12 PHE HZ 1 30 GLY HA3 0.000 . 3.700 3.920 3.856 4.029 0.329 1 0 "[ . 1]" 1
44 1 12 PHE HZ 1 39 ASP HA 0.000 . 2.700 1.943 1.874 1.995 . 0 0 "[ . 1]" 1
45 1 13 SER H 1 13 SER QB 0.000 . 3.700 2.571 2.205 2.923 . 0 0 "[ . 1]" 1
46 1 13 SER HA 1 21 CYS HA 0.000 . 2.700 2.393 2.023 2.743 0.043 1 0 "[ . 1]" 1
47 1 13 SER QB 1 14 CYS H 0.000 . 6.000 3.386 3.065 3.718 . 0 0 "[ . 1]" 1
48 1 13 SER QB 1 21 CYS HA 0.000 . 4.500 3.972 3.852 4.056 . 0 0 "[ . 1]" 1
49 1 14 CYS H 1 14 CYS HB2 0.000 . 3.500 2.706 2.362 3.613 0.113 6 0 "[ . 1]" 1
50 1 14 CYS H 1 14 CYS HB3 0.000 . 3.500 3.340 2.675 3.623 0.123 10 0 "[ . 1]" 1
51 1 14 CYS H 1 15 GLY H 0.000 . 3.500 3.022 2.810 3.254 . 0 0 "[ . 1]" 1
52 1 14 CYS H 1 21 CYS HA 0.000 . 5.000 3.507 2.430 3.929 . 0 0 "[ . 1]" 1
53 1 14 CYS HA 1 14 CYS HB2 0.000 . 2.700 2.856 2.494 3.008 0.308 2 0 "[ . 1]" 1
54 1 14 CYS HA 1 14 CYS HB3 0.000 . 2.700 2.539 2.392 2.994 0.294 9 0 "[ . 1]" 1
55 1 14 CYS HA 1 34 CYS HB3 0.000 . 6.000 5.145 4.675 5.622 . 0 0 "[ . 1]" 1
56 1 14 CYS HB2 1 34 CYS HA 0.000 . 5.000 4.803 3.809 5.212 0.212 4 0 "[ . 1]" 1
57 1 14 CYS HB2 1 34 CYS HB3 0.000 . 4.500 3.347 2.941 4.372 . 0 0 "[ . 1]" 1
58 1 14 CYS HB3 1 34 CYS H 0.000 . 6.000 5.630 4.557 6.204 0.204 9 0 "[ . 1]" 1
59 1 14 CYS HB3 1 34 CYS HA 0.000 . 5.000 4.746 3.979 5.192 0.192 4 0 "[ . 1]" 1
60 1 14 CYS HB3 1 34 CYS HB3 0.000 . 4.500 3.088 2.501 3.875 . 0 0 "[ . 1]" 1
61 1 15 GLY HA2 1 16 GLY H 0.000 . 3.500 2.804 2.196 3.561 0.061 2 0 "[ . 1]" 1
62 1 15 GLY HA3 1 16 GLY H 0.000 . 3.500 3.094 2.186 3.572 0.072 10 0 "[ . 1]" 1
63 1 17 ARG HA 1 18 VAL H 0.000 . 2.700 2.392 2.165 2.683 . 0 0 "[ . 1]" 1
64 1 17 ARG QB 1 18 VAL H 0.000 . 4.500 3.427 1.985 4.046 . 0 0 "[ . 1]" 1
65 1 18 VAL H 1 18 VAL HA 0.000 . 2.700 2.756 2.323 2.938 0.238 2 0 "[ . 1]" 1
66 1 18 VAL H 1 18 VAL HB 0.000 . 2.700 2.667 2.514 2.858 0.158 5 0 "[ . 1]" 1
67 1 18 VAL H 1 19 ASN H 0.000 . 3.500 2.980 2.670 3.658 0.158 9 0 "[ . 1]" 1
68 1 18 VAL HA 1 19 ASN H 0.000 . 3.500 3.105 2.175 3.570 0.070 4 0 "[ . 1]" 1
69 1 20 ARG HA 1 20 ARG HG2 0.000 . 3.500 2.501 1.968 3.713 0.213 1 0 "[ . 1]" 1
70 1 20 ARG HA 1 20 ARG HG3 0.000 . 3.500 2.989 2.665 3.592 0.092 1 0 "[ . 1]" 1
71 1 20 ARG HA 1 21 CYS H 0.000 . 2.700 2.321 2.197 2.657 . 0 0 "[ . 1]" 1
72 1 20 ARG HB2 1 21 CYS H 0.000 . 5.000 4.064 2.002 4.617 . 0 0 "[ . 1]" 1
73 1 20 ARG HB3 1 21 CYS H 0.000 . 5.000 3.777 2.696 4.341 . 0 0 "[ . 1]" 1
74 1 20 ARG QD 1 22 ILE MD 0.000 . 5.200 3.570 3.090 3.767 . 0 0 "[ . 1]" 1
75 1 20 ARG QG 1 21 CYS H 0.000 . 4.500 2.680 1.974 3.583 . 0 0 "[ . 1]" 1
76 1 21 CYS H 1 21 CYS HB2 0.000 . 3.500 3.035 2.313 3.718 0.218 8 0 "[ . 1]" 1
77 1 21 CYS H 1 21 CYS HB3 0.000 . 3.500 3.249 2.832 3.598 0.098 5 0 "[ . 1]" 1
78 1 21 CYS HA 1 21 CYS HB2 0.000 . 2.700 2.707 2.476 2.979 0.279 5 0 "[ . 1]" 1
79 1 21 CYS HA 1 21 CYS HB3 0.000 . 2.700 2.658 2.409 2.924 0.224 1 0 "[ . 1]" 1
80 1 21 CYS HA 1 22 ILE H 0.000 . 2.700 2.479 2.361 2.634 . 0 0 "[ . 1]" 1
81 1 21 CYS HB3 1 22 ILE H 0.000 . 4.500 3.091 2.253 3.755 . 0 0 "[ . 1]" 1
82 1 22 ILE H 1 22 ILE MD 0.000 . 5.000 4.070 3.695 4.194 . 0 0 "[ . 1]" 1
83 1 22 ILE H 1 22 ILE QG 0.000 . 5.000 2.526 2.428 2.834 . 0 0 "[ . 1]" 1
84 1 22 ILE MD 1 26 TRP H 0.000 . 6.500 5.301 5.092 5.607 . 0 0 "[ . 1]" 1
85 1 22 ILE MD 1 26 TRP HE3 0.000 . 4.200 3.342 3.203 3.432 . 0 0 "[ . 1]" 1
86 1 22 ILE MD 1 26 TRP HZ3 0.000 . 6.500 4.930 4.516 5.082 . 0 0 "[ . 1]" 1
87 1 22 ILE MD 1 33 ASP HB2 0.000 . 6.500 3.874 2.675 4.263 . 0 0 "[ . 1]" 1
88 1 22 ILE MD 1 33 ASP HB3 0.000 . 6.500 2.552 1.787 2.859 . 0 0 "[ . 1]" 1
89 1 22 ILE MG 1 26 TRP HB2 0.000 . 5.000 2.458 1.796 2.851 . 0 0 "[ . 1]" 1
90 1 22 ILE MG 1 26 TRP HB3 0.000 . 5.000 2.299 2.003 2.776 . 0 0 "[ . 1]" 1
91 1 22 ILE MG 1 26 TRP HE3 0.000 . 4.200 2.678 2.310 3.107 . 0 0 "[ . 1]" 1
92 1 22 ILE MG 1 33 ASP HB2 0.000 . 4.200 3.416 3.167 3.625 . 0 0 "[ . 1]" 1
93 1 22 ILE MG 1 33 ASP HB3 0.000 . 4.200 2.732 2.344 3.317 . 0 0 "[ . 1]" 1
94 1 22 ILE MG 1 39 ASP HB2 0.000 . 5.200 4.231 3.959 4.312 . 0 0 "[ . 1]" 1
95 1 22 ILE MG 1 39 ASP HB3 0.000 . 5.200 3.899 3.468 4.210 . 0 0 "[ . 1]" 1
96 1 23 PRO HA 1 24 GLN H 0.000 . 3.500 2.390 2.335 2.445 . 0 0 "[ . 1]" 1
97 1 23 PRO HB2 1 26 TRP HE1 0.000 . 6.000 5.522 5.362 5.703 . 0 0 "[ . 1]" 1
98 1 23 PRO HB3 1 25 PHE H 0.000 . 4.500 4.026 3.917 4.181 . 0 0 "[ . 1]" 1
99 1 23 PRO HB3 1 26 TRP H 0.000 . 4.500 4.527 4.467 4.575 0.075 2 0 "[ . 1]" 1
100 1 23 PRO HB3 1 26 TRP HD1 0.000 . 4.500 4.687 4.641 4.719 0.219 7 0 "[ . 1]" 1
101 1 23 PRO HD3 1 23 PRO HG2 0.000 . 2.700 2.924 2.913 2.940 0.240 1 0 "[ . 1]" 1
102 1 24 GLN H 1 25 PHE H 0.000 . 3.500 2.648 2.527 2.701 . 0 0 "[ . 1]" 1
103 1 24 GLN HA 1 24 GLN HB2 0.000 . 2.700 2.783 2.489 2.939 0.239 5 0 "[ . 1]" 1
104 1 24 GLN HA 1 24 GLN HB3 0.000 . 2.700 2.742 2.417 2.872 0.172 1 0 "[ . 1]" 1
105 1 24 GLN HA 1 27 ARG H 0.000 . 5.000 3.524 3.294 4.046 . 0 0 "[ . 1]" 1
106 1 24 GLN HB2 1 25 PHE H 0.000 . 3.500 3.415 3.093 3.620 0.120 10 0 "[ . 1]" 1
107 1 24 GLN HB3 1 25 PHE H 0.000 . 3.500 3.423 3.191 3.852 0.352 7 0 "[ . 1]" 1
108 1 25 PHE H 1 25 PHE HB2 0.000 . 2.700 2.371 2.307 2.433 . 0 0 "[ . 1]" 1
109 1 25 PHE H 1 25 PHE HB3 0.000 . 2.700 2.730 2.667 2.762 0.062 4 0 "[ . 1]" 1
110 1 25 PHE HA 1 25 PHE HB2 0.000 . 2.700 2.567 2.538 2.598 . 0 0 "[ . 1]" 1
111 1 25 PHE HA 1 25 PHE HB3 0.000 . 2.700 2.978 2.968 2.987 0.287 1 0 "[ . 1]" 1
112 1 25 PHE HB2 1 26 TRP HD1 0.000 . 5.000 3.989 3.801 4.271 . 0 0 "[ . 1]" 1
113 1 25 PHE HB3 1 26 TRP HD1 0.000 . 5.000 2.275 2.054 2.598 . 0 0 "[ . 1]" 1
114 1 25 PHE QD 1 26 TRP HD1 0.000 . 5.500 2.877 2.442 3.322 . 0 0 "[ . 1]" 1
115 1 26 TRP H 1 26 TRP HB2 0.000 . 2.700 2.214 2.156 2.250 . 0 0 "[ . 1]" 1
116 1 26 TRP H 1 26 TRP HB3 0.000 . 3.500 3.540 3.503 3.564 0.064 6 0 "[ . 1]" 1
117 1 26 TRP H 1 27 ARG H 0.000 . 2.700 2.643 2.586 2.764 0.064 2 0 "[ . 1]" 1
118 1 26 TRP HA 1 26 TRP HB2 0.000 . 2.700 2.966 2.950 2.973 0.273 5 0 "[ . 1]" 1
119 1 26 TRP HA 1 27 ARG H 0.000 . 3.500 3.347 3.083 3.415 . 0 0 "[ . 1]" 1
120 1 26 TRP HA 1 29 ASP HB2 0.000 . 3.500 3.609 3.559 3.634 0.134 7 0 "[ . 1]" 1
121 1 26 TRP HE3 1 31 GLN HB2 0.000 . 3.700 3.518 3.126 3.750 0.050 6 0 "[ . 1]" 1
122 1 26 TRP HE3 1 33 ASP HB2 0.000 . 2.700 2.619 1.797 2.859 0.159 9 0 "[ . 1]" 1
123 1 26 TRP HE3 1 33 ASP HB3 0.000 . 2.700 2.864 2.791 3.074 0.374 7 0 "[ . 1]" 1
124 1 26 TRP HZ3 1 31 GLN HB2 0.000 . 4.500 2.320 2.149 2.490 . 0 0 "[ . 1]" 1
125 1 27 ARG H 1 27 ARG QG 0.000 . 4.500 3.895 3.374 4.042 . 0 0 "[ . 1]" 1
126 1 27 ARG HA 1 28 CYS H 0.000 . 2.700 2.265 2.219 2.308 . 0 0 "[ . 1]" 1
127 1 27 ARG HA 1 39 ASP HB2 0.000 . 5.000 3.947 3.470 4.445 . 0 0 "[ . 1]" 1
128 1 27 ARG HA 1 39 ASP HB3 0.000 . 5.000 5.131 5.062 5.209 0.209 5 0 "[ . 1]" 1
129 1 27 ARG QB 1 28 CYS H 0.000 . 4.500 3.550 3.162 3.686 . 0 0 "[ . 1]" 1
130 1 27 ARG HD2 1 39 ASP HA 0.000 . 6.000 4.427 3.881 5.078 . 0 0 "[ . 1]" 1
131 1 28 CYS H 1 29 ASP H 0.000 . 3.500 3.435 3.306 3.520 0.020 4 0 "[ . 1]" 1
132 1 29 ASP H 1 29 ASP HB2 0.000 . 3.500 2.297 2.246 2.345 . 0 0 "[ . 1]" 1
133 1 29 ASP H 1 29 ASP HB3 0.000 . 3.500 3.571 3.510 3.610 0.110 6 0 "[ . 1]" 1
134 1 29 ASP H 1 30 GLY H 0.000 . 2.700 2.754 2.705 2.801 0.101 9 0 "[ . 1]" 1
135 1 29 ASP H 1 31 GLN H 0.000 . 5.000 4.929 4.879 4.982 . 0 0 "[ . 1]" 1
136 1 29 ASP HA 1 29 ASP HB2 0.000 . 2.700 2.990 2.958 3.002 0.302 2 0 "[ . 1]" 1
137 1 29 ASP HA 1 29 ASP HB3 0.000 . 2.700 2.577 2.545 2.674 . 0 0 "[ . 1]" 1
138 1 30 GLY H 1 31 GLN H 0.000 . 2.700 2.820 2.803 2.849 0.149 10 0 "[ . 1]" 1
139 1 30 GLY HA3 1 32 VAL MG2 0.000 . 6.200 5.398 5.380 5.413 . 0 0 "[ . 1]" 1
140 1 31 GLN H 1 31 GLN HG2 0.000 . 3.500 2.558 2.441 2.671 . 0 0 "[ . 1]" 1
141 1 31 GLN H 1 31 GLN HG3 0.000 . 3.500 3.453 3.335 3.517 0.017 10 0 "[ . 1]" 1
142 1 31 GLN QB 1 33 ASP H 0.000 . 6.000 3.591 3.287 3.898 . 0 0 "[ . 1]" 1
143 1 31 GLN HB2 1 31 GLN HG3 0.000 . 2.700 2.222 2.211 2.239 . 0 0 "[ . 1]" 1
144 1 31 GLN HB2 1 32 VAL HA 0.000 . 5.000 4.352 4.304 4.391 . 0 0 "[ . 1]" 1
145 1 31 GLN HB3 1 31 GLN HG2 0.000 . 2.700 2.752 2.697 2.795 0.095 10 0 "[ . 1]" 1
146 1 31 GLN HB3 1 31 GLN HG3 0.000 . 2.700 2.895 2.866 2.925 0.225 7 0 "[ . 1]" 1
147 1 31 GLN HB3 1 32 VAL H 0.000 . 3.500 2.475 2.393 2.520 . 0 0 "[ . 1]" 1
148 1 31 GLN HB3 1 32 VAL HA 0.000 . 5.000 5.006 4.968 5.031 0.031 2 0 "[ . 1]" 1
149 1 31 GLN QG 1 32 VAL HA 0.000 . 6.000 5.613 5.576 5.632 . 0 0 "[ . 1]" 1
150 1 31 GLN QG 1 33 ASP H 0.000 . 6.000 5.051 4.767 5.331 . 0 0 "[ . 1]" 1
151 1 32 VAL H 1 32 VAL HB 0.000 . 2.700 2.864 2.823 2.885 0.185 3 0 "[ . 1]" 1
152 1 32 VAL HA 1 33 ASP H 0.000 . 2.700 2.443 2.357 2.559 . 0 0 "[ . 1]" 1
153 1 32 VAL HA 1 34 CYS H 0.000 . 3.500 3.006 2.802 3.208 . 0 0 "[ . 1]" 1
154 1 32 VAL HB 1 33 ASP H 0.000 . 5.000 4.475 4.394 4.540 . 0 0 "[ . 1]" 1
155 1 32 VAL MG1 1 33 ASP H 0.000 . 5.000 3.863 3.766 3.956 . 0 0 "[ . 1]" 1
156 1 32 VAL MG1 1 34 CYS H 0.000 . 4.200 2.887 2.688 3.175 . 0 0 "[ . 1]" 1
157 1 32 VAL MG1 1 37 GLY H 0.000 . 5.200 3.889 3.160 4.301 . 0 0 "[ . 1]" 1
158 1 32 VAL MG2 1 33 ASP H 0.000 . 5.000 4.100 4.057 4.153 . 0 0 "[ . 1]" 1
159 1 32 VAL MG2 1 34 CYS H 0.000 . 5.200 4.328 4.305 4.382 . 0 0 "[ . 1]" 1
160 1 33 ASP H 1 33 ASP HB2 0.000 . 3.500 2.660 2.164 2.817 . 0 0 "[ . 1]" 1
161 1 33 ASP H 1 33 ASP HB3 0.000 . 3.500 2.574 2.394 3.119 . 0 0 "[ . 1]" 1
162 1 33 ASP H 1 34 CYS H 0.000 . 2.700 2.625 2.452 2.733 0.033 3 0 "[ . 1]" 1
163 1 33 ASP HA 1 33 ASP HB2 0.000 . 2.700 2.521 2.418 2.813 0.113 7 0 "[ . 1]" 1
164 1 33 ASP HA 1 33 ASP HB3 0.000 . 2.700 2.988 2.869 3.008 0.308 9 0 "[ . 1]" 1
165 1 34 CYS H 1 34 CYS HB2 0.000 . 2.700 2.650 2.413 2.776 0.076 5 0 "[ . 1]" 1
166 1 34 CYS HA 1 34 CYS HB3 0.000 . 2.700 2.522 2.425 2.699 . 0 0 "[ . 1]" 1
167 1 34 CYS HA 1 35 ASP H 0.000 . 3.500 2.862 2.233 3.442 . 0 0 "[ . 1]" 1
168 1 34 CYS HB2 1 37 GLY H 0.000 . 5.000 3.120 2.363 4.888 . 0 0 "[ . 1]" 1
169 1 34 CYS HB2 1 38 SER H 0.000 . 3.500 2.671 1.979 3.298 . 0 0 "[ . 1]" 1
170 1 34 CYS HB2 1 39 ASP H 0.000 . 2.700 2.786 2.699 2.868 0.168 7 0 "[ . 1]" 1
171 1 34 CYS HB3 1 36 ASN H 0.000 . 6.000 4.939 3.147 6.028 0.028 5 0 "[ . 1]" 1
172 1 34 CYS HB3 1 37 GLY H 0.000 . 5.000 3.464 2.843 4.512 . 0 0 "[ . 1]" 1
173 1 34 CYS HB3 1 38 SER H 0.000 . 3.500 2.703 2.557 2.862 . 0 0 "[ . 1]" 1
174 1 34 CYS HB3 1 39 ASP H 0.000 . 3.500 3.593 3.537 3.685 0.185 9 0 "[ . 1]" 1
175 1 35 ASP QB 1 36 ASN H 0.000 . 6.000 3.019 1.908 3.928 . 0 0 "[ . 1]" 1
176 1 36 ASN HA 1 36 ASN HB2 0.000 . 2.700 2.685 2.467 2.996 0.296 9 0 "[ . 1]" 1
177 1 36 ASN HA 1 36 ASN HB3 0.000 . 2.700 2.598 2.408 2.924 0.224 10 0 "[ . 1]" 1
178 1 37 GLY HA2 1 38 SER H 0.000 . 3.500 3.102 2.486 3.494 . 0 0 "[ . 1]" 1
179 1 38 SER H 1 39 ASP H 0.000 . 3.500 2.296 1.907 2.951 . 0 0 "[ . 1]" 1
180 1 38 SER QB 1 41 GLN QB 0.000 . 5.700 2.727 1.882 3.556 . 0 0 "[ . 1]" 1
181 1 38 SER QB 1 41 GLN HG2 0.000 . 4.700 4.139 3.888 4.357 . 0 0 "[ . 1]" 1
182 1 38 SER QB 1 41 GLN HG3 0.000 . 4.700 3.765 2.838 4.302 . 0 0 "[ . 1]" 1
183 1 39 ASP H 1 39 ASP HA 0.000 . 2.700 2.819 2.790 2.852 0.152 4 0 "[ . 1]" 1
184 1 39 ASP H 1 39 ASP HB2 0.000 . 3.500 3.613 3.597 3.632 0.132 9 0 "[ . 1]" 1
185 1 39 ASP H 1 39 ASP HB3 0.000 . 3.500 2.792 2.673 3.061 . 0 0 "[ . 1]" 1
186 1 39 ASP H 1 40 GLU H 0.000 . 2.700 2.735 2.634 2.795 0.095 1 0 "[ . 1]" 1
187 1 39 ASP HA 1 39 ASP HB2 0.000 . 2.700 2.580 2.547 2.690 . 0 0 "[ . 1]" 1
188 1 39 ASP HA 1 39 ASP HB3 0.000 . 2.700 2.362 2.306 2.386 . 0 0 "[ . 1]" 1
189 1 40 GLU H 1 40 GLU QB 0.000 . 3.700 2.849 2.372 3.113 . 0 0 "[ . 1]" 1
190 1 40 GLU H 1 40 GLU QG 0.000 . 4.500 2.456 1.963 4.083 . 0 0 "[ . 1]" 1
191 1 41 GLN H 1 41 GLN HB2 0.000 . 2.700 2.464 2.276 2.606 . 0 0 "[ . 1]" 1
192 1 41 GLN H 1 41 GLN HB3 0.000 . 2.700 2.794 2.720 2.838 0.138 10 0 "[ . 1]" 1
193 1 41 GLN H 1 41 GLN QG 0.000 . 4.500 4.002 3.951 4.063 . 0 0 "[ . 1]" 1
194 1 41 GLN HA 1 41 GLN HB2 0.000 . 2.700 2.632 2.586 2.665 . 0 0 "[ . 1]" 1
195 1 41 GLN HA 1 41 GLN HB3 0.000 . 2.700 2.958 2.947 2.975 0.275 9 0 "[ . 1]" 1
196 1 41 GLN HA 1 41 GLN QG 0.000 . 3.700 2.127 2.027 2.284 . 0 0 "[ . 1]" 1
197 1 43 CYS H 1 43 CYS HB2 0.000 . 2.700 2.506 2.358 2.715 0.015 6 0 "[ . 1]" 1
198 1 43 CYS H 1 43 CYS HB3 0.000 . 2.700 2.687 2.607 2.746 0.046 6 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Monday, June 24, 2024 1:30:09 PM GMT (wattos1)