NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401014 |
1va3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1va3
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 171
_Distance_constraint_stats_list.Viol_count 564
_Distance_constraint_stats_list.Viol_total 291.007
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0166
_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 LYS 0.006 0.003 7 0 "[ . 1 . 2 . 3 ]"
1 2 LYS 0.064 0.030 17 0 "[ . 1 . 2 . 3 ]"
1 3 PHE 0.151 0.030 17 0 "[ . 1 . 2 . 3 ]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 5 CYS 0.879 0.038 19 0 "[ . 1 . 2 . 3 ]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 7 GLU 0.060 0.008 16 0 "[ . 1 . 2 . 3 ]"
1 8 CYS 3.603 0.056 15 0 "[ . 1 . 2 . 3 ]"
1 9 PRO 3.390 0.056 15 0 "[ . 1 . 2 . 3 ]"
1 10 LYS 0.653 0.090 31 0 "[ . 1 . 2 . 3 ]"
1 11 ARG 0.154 0.023 7 0 "[ . 1 . 2 . 3 ]"
1 12 PHE 0.654 0.028 7 0 "[ . 1 . 2 . 3 ]"
1 14 ARG 0.126 0.010 28 0 "[ . 1 . 2 . 3 ]"
1 15 SER 0.062 0.018 22 0 "[ . 1 . 2 . 3 ]"
1 17 HIS 2.970 0.100 7 0 "[ . 1 . 2 . 3 ]"
1 18 LEU 0.490 0.022 7 0 "[ . 1 . 2 . 3 ]"
1 19 SER 0.664 0.039 20 0 "[ . 1 . 2 . 3 ]"
1 20 LYS 0.329 0.021 28 0 "[ . 1 . 2 . 3 ]"
1 21 HIS 0.013 0.006 27 0 "[ . 1 . 2 . 3 ]"
1 22 ILE 0.070 0.008 16 0 "[ . 1 . 2 . 3 ]"
1 23 LYS 0.282 0.019 19 0 "[ . 1 . 2 . 3 ]"
1 24 THR 0.360 0.031 21 0 "[ . 1 . 2 . 3 ]"
1 25 HIS 0.982 0.038 19 0 "[ . 1 . 2 . 3 ]"
1 26 GLN 0.130 0.019 19 0 "[ . 1 . 2 . 3 ]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 LYS HA 1 2 LYS H 2.800 . 2.800 2.383 2.144 2.769 . 0 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 LYS HA 1 3 PHE H 5.000 . 5.000 4.234 3.611 5.002 0.002 12 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 LYS QB 1 3 PHE H 5.000 . 5.000 3.816 2.353 4.999 . 0 0 "[ . 1 . 2 . 3 ]" 1
4 1 1 LYS QG 1 2 LYS QB 4.600 . 4.600 3.998 2.869 4.601 0.001 24 0 "[ . 1 . 2 . 3 ]" 1
5 1 1 LYS QG 1 3 PHE QB 5.000 . 5.000 4.162 2.522 5.003 0.003 7 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 LYS H 1 2 LYS QB 3.200 . 3.200 2.630 2.081 3.034 . 0 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 LYS H 1 2 LYS QG 5.000 . 5.000 3.641 2.409 4.298 . 0 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 LYS H 1 3 PHE H 5.000 . 5.000 2.815 2.157 3.991 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 LYS HA 1 2 LYS QB 2.800 . 2.800 2.478 2.350 2.540 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 LYS HA 1 2 LYS QD 5.000 . 5.000 3.527 1.976 4.182 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 2 LYS HA 1 3 PHE H 3.400 . 3.400 2.847 2.326 3.430 0.030 17 0 "[ . 1 . 2 . 3 ]" 1
12 1 2 LYS QB 1 3 PHE H 5.000 . 5.000 3.754 3.000 4.035 . 0 0 "[ . 1 . 2 . 3 ]" 1
13 1 3 PHE H 1 3 PHE QD 5.000 . 5.000 3.513 1.991 4.361 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 3 PHE H 1 12 PHE H 5.000 . 5.000 4.907 4.134 5.010 0.010 7 0 "[ . 1 . 2 . 3 ]" 1
15 1 3 PHE QB 1 4 ALA H 5.000 . 5.000 3.297 1.978 3.972 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 3 PHE QB 1 12 PHE H 5.000 . 5.000 3.887 2.321 4.948 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 PHE QB 1 18 LEU QB 5.000 . 5.000 3.829 2.679 4.833 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 PHE QB 1 18 LEU QD 5.000 . 5.000 2.195 1.801 3.724 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 PHE QD 1 14 ARG QB 5.000 . 5.000 4.908 4.516 5.006 0.006 19 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 PHE QD 1 15 SER HA 5.000 . 5.000 3.554 1.982 4.556 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 3 PHE QD 1 18 LEU QB 5.000 . 5.000 4.245 2.307 5.004 0.004 7 0 "[ . 1 . 2 . 3 ]" 1
22 1 4 ALA H 1 4 ALA MB 3.400 . 3.400 2.624 2.157 2.904 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 4 ALA H 1 18 LEU QD 5.000 . 5.000 3.102 2.217 4.732 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 4 ALA MB 1 5 CYS H 5.000 . 5.000 2.359 1.967 3.259 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 5 CYS H 1 5 CYS QB 2.800 . 2.800 2.298 2.061 2.489 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 5 CYS H 1 11 ARG HA 3.400 . 3.400 3.217 2.942 3.407 0.007 4 0 "[ . 1 . 2 . 3 ]" 1
27 1 5 CYS H 1 11 ARG QB 5.000 . 5.000 4.892 3.369 5.011 0.011 28 0 "[ . 1 . 2 . 3 ]" 1
28 1 5 CYS H 1 11 ARG QG 5.000 . 5.000 4.019 3.378 5.000 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 5 CYS H 1 18 LEU QD 5.000 . 5.000 3.391 2.345 4.126 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 5 CYS HA 1 6 PRO QD 3.400 . 3.400 1.990 1.920 2.026 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 5 CYS HA 1 25 HIS HD2 5.000 . 5.000 5.025 5.009 5.038 0.038 19 0 "[ . 1 . 2 . 3 ]" 1
32 1 5 CYS QB 1 7 GLU H 4.200 . 4.200 3.425 2.726 4.202 0.002 27 0 "[ . 1 . 2 . 3 ]" 1
33 1 5 CYS QB 1 8 CYS H 4.200 . 4.200 2.664 1.964 3.825 . 0 0 "[ . 1 . 2 . 3 ]" 1
34 1 5 CYS QB 1 10 LYS H 5.000 . 5.000 3.831 2.867 4.211 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 5 CYS QB 1 12 PHE QE 5.000 . 5.000 3.442 1.959 4.861 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 5 CYS QB 1 18 LEU QD 5.000 . 5.000 2.815 2.114 3.897 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 5 CYS QB 1 21 HIS HD2 4.200 . 4.200 3.317 2.199 4.168 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 6 PRO QD 1 18 LEU QD 5.000 . 5.000 3.629 2.950 4.190 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 6 PRO HD2 1 22 ILE MD 5.000 . 5.000 3.853 1.931 4.664 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 6 PRO HD2 1 22 ILE MG 5.000 . 5.000 3.712 3.236 4.061 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 6 PRO HD3 1 22 ILE MD 5.000 . 5.000 3.843 2.499 4.477 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 6 PRO HD3 1 22 ILE MG 5.000 . 5.000 4.557 3.684 4.988 . 0 0 "[ . 1 . 2 . 3 ]" 1
43 1 6 PRO QG 1 7 GLU H 5.000 . 5.000 2.694 2.222 4.038 . 0 0 "[ . 1 . 2 . 3 ]" 1
44 1 6 PRO QG 1 7 GLU QG 5.000 . 5.000 2.784 2.182 4.189 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 7 GLU H 1 7 GLU QG 3.400 . 3.400 2.756 1.994 3.401 0.001 27 0 "[ . 1 . 2 . 3 ]" 1
46 1 7 GLU H 1 8 CYS H 2.800 . 2.800 2.357 2.019 2.707 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 7 GLU H 1 22 ILE MG 5.000 . 5.000 4.957 4.658 5.008 0.008 16 0 "[ . 1 . 2 . 3 ]" 1
48 1 7 GLU HA 1 8 CYS H 5.000 . 5.000 3.430 3.067 3.487 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 7 GLU QB 1 8 CYS H 5.000 . 5.000 3.003 2.841 3.685 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 7 GLU QB 1 25 HIS HD2 5.000 . 5.000 2.808 2.362 3.978 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 7 GLU QG 1 8 CYS H 5.000 . 5.000 4.318 3.862 4.655 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 8 CYS H 1 9 PRO HA 5.000 . 5.000 4.999 4.778 5.030 0.030 5 0 "[ . 1 . 2 . 3 ]" 1
53 1 8 CYS HA 1 9 PRO QD 3.400 . 3.400 2.149 2.010 2.238 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 8 CYS QB 1 10 LYS H 5.000 . 5.000 2.868 2.539 4.551 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 8 CYS HB2 1 9 PRO HD2 3.500 . 3.500 1.864 1.801 3.310 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 8 CYS HB2 1 9 PRO HD3 3.500 . 3.500 2.348 2.175 3.532 0.032 2 0 "[ . 1 . 2 . 3 ]" 1
57 1 8 CYS HB2 1 25 HIS HE1 4.200 . 4.200 4.201 4.053 4.215 0.015 20 0 "[ . 1 . 2 . 3 ]" 1
58 1 8 CYS HB3 1 9 PRO HD2 3.500 . 3.500 3.500 2.212 3.556 0.056 15 0 "[ . 1 . 2 . 3 ]" 1
59 1 8 CYS HB3 1 9 PRO HD3 3.500 . 3.500 3.504 2.182 3.556 0.056 15 0 "[ . 1 . 2 . 3 ]" 1
60 1 8 CYS HB3 1 25 HIS HE1 4.200 . 4.200 2.750 2.605 4.225 0.025 2 0 "[ . 1 . 2 . 3 ]" 1
61 1 9 PRO HA 1 10 LYS H 5.000 . 5.000 3.341 2.376 3.460 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 9 PRO QD 1 10 LYS H 5.000 . 5.000 2.253 1.969 4.274 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 9 PRO QG 1 10 LYS QE 5.000 . 5.000 4.186 1.985 5.005 0.005 13 0 "[ . 1 . 2 . 3 ]" 1
64 1 10 LYS H 1 10 LYS HA 2.800 . 2.800 2.813 2.762 2.890 0.090 31 0 "[ . 1 . 2 . 3 ]" 1
65 1 10 LYS H 1 10 LYS QB 3.400 . 3.400 2.293 2.036 3.411 0.011 7 0 "[ . 1 . 2 . 3 ]" 1
66 1 10 LYS H 1 10 LYS QD 5.000 . 5.000 3.509 1.955 4.645 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 10 LYS H 1 10 LYS QE 5.000 . 5.000 4.194 2.360 5.009 0.009 7 0 "[ . 1 . 2 . 3 ]" 1
68 1 10 LYS H 1 10 LYS QG 3.400 . 3.400 2.849 2.261 3.409 0.009 29 0 "[ . 1 . 2 . 3 ]" 1
69 1 10 LYS HA 1 10 LYS QG 3.400 . 3.400 2.386 2.095 3.338 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 10 LYS HA 1 11 ARG H 2.800 . 2.800 2.300 2.138 2.598 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 10 LYS HA 1 12 PHE QE 5.000 . 5.000 4.979 4.762 5.028 0.028 7 0 "[ . 1 . 2 . 3 ]" 1
72 1 10 LYS QB 1 11 ARG H 3.400 . 3.400 2.781 2.025 3.404 0.004 6 0 "[ . 1 . 2 . 3 ]" 1
73 1 10 LYS QB 1 12 PHE HZ 5.000 . 5.000 3.904 2.906 4.641 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 10 LYS QG 1 11 ARG H 4.200 . 4.200 3.788 2.725 4.223 0.023 7 0 "[ . 1 . 2 . 3 ]" 1
75 1 10 LYS QG 1 12 PHE HZ 5.000 . 5.000 4.810 3.028 5.006 0.006 11 0 "[ . 1 . 2 . 3 ]" 1
76 1 11 ARG H 1 11 ARG QB 3.500 . 3.500 2.684 2.422 3.021 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 11 ARG H 1 11 ARG QG 3.400 . 3.400 2.908 1.955 3.220 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 11 ARG HA 1 12 PHE H 2.800 . 2.800 2.291 2.221 2.462 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 11 ARG QB 1 12 PHE H 5.000 . 5.000 2.676 2.302 2.875 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 11 ARG QB 1 12 PHE QD 5.000 . 5.000 4.270 4.090 4.686 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 12 PHE H 1 12 PHE QD 5.000 . 5.000 2.681 2.295 3.607 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 12 PHE H 1 14 ARG H 5.000 . 5.000 4.753 4.235 5.010 0.010 28 0 "[ . 1 . 2 . 3 ]" 1
83 1 12 PHE QB 1 14 ARG H 5.000 . 5.000 2.473 2.273 2.692 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 12 PHE QB 1 14 ARG QB 5.000 . 5.000 3.902 3.201 4.783 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 12 PHE QB 1 15 SER HA 5.000 . 5.000 4.537 3.910 4.975 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 12 PHE QB 1 17 HIS H 5.000 . 5.000 4.962 4.007 5.014 0.014 6 0 "[ . 1 . 2 . 3 ]" 1
87 1 12 PHE QB 1 17 HIS QB 5.000 . 5.000 3.739 3.100 4.546 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 12 PHE QB 1 18 LEU QB 5.000 . 5.000 3.234 2.328 4.680 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 12 PHE QD 1 17 HIS QB 5.000 . 5.000 2.791 2.080 3.787 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 12 PHE QD 1 18 LEU HA 5.000 . 5.000 3.524 2.803 4.036 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 12 PHE QD 1 18 LEU QB 5.000 . 5.000 3.937 3.567 4.419 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 12 PHE QD 1 18 LEU QD 5.000 . 5.000 2.665 1.889 3.383 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 12 PHE QE 1 18 LEU QB 5.000 . 5.000 5.007 4.957 5.022 0.022 7 0 "[ . 1 . 2 . 3 ]" 1
94 1 12 PHE QE 1 18 LEU QD 5.000 . 5.000 3.234 2.334 4.124 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 12 PHE QE 1 21 HIS QB 4.200 . 4.200 2.935 2.409 3.478 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 14 ARG H 1 14 ARG QG 5.000 . 5.000 3.792 2.527 4.390 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 14 ARG H 1 17 HIS QB 5.000 . 5.000 4.805 4.392 5.008 0.008 10 0 "[ . 1 . 2 . 3 ]" 1
98 1 14 ARG H 1 18 LEU HG 5.000 . 5.000 4.798 3.972 5.009 0.009 26 0 "[ . 1 . 2 . 3 ]" 1
99 1 14 ARG QB 1 17 HIS H 5.000 . 5.000 2.997 2.533 4.151 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 15 SER HA 1 18 LEU H 3.400 . 3.400 3.285 3.109 3.418 0.018 22 0 "[ . 1 . 2 . 3 ]" 1
101 1 15 SER HA 1 18 LEU QB 5.000 . 5.000 2.262 1.986 2.476 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 15 SER HA 1 19 SER H 5.000 . 5.000 4.414 3.845 4.948 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 15 SER QB 1 18 LEU QD 5.000 . 5.000 4.087 3.316 4.783 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 17 HIS H 1 17 HIS HA 2.800 . 2.800 2.860 2.826 2.900 0.100 7 0 "[ . 1 . 2 . 3 ]" 1
105 1 17 HIS HA 1 19 SER H 3.600 . 3.600 3.621 3.608 3.639 0.039 20 0 "[ . 1 . 2 . 3 ]" 1
106 1 17 HIS HA 1 20 LYS H 3.400 . 3.400 3.401 3.295 3.421 0.021 28 0 "[ . 1 . 2 . 3 ]" 1
107 1 17 HIS QB 1 18 LEU QB 5.000 . 5.000 4.197 3.941 4.625 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 18 LEU H 1 18 LEU QB 3.400 . 3.400 2.092 2.028 2.233 . 0 0 "[ . 1 . 2 . 3 ]" 1
109 1 18 LEU H 1 18 LEU QD 5.000 . 5.000 3.567 3.230 3.755 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 18 LEU H 1 18 LEU HG 5.000 . 5.000 3.646 2.739 4.583 . 0 0 "[ . 1 . 2 . 3 ]" 1
111 1 18 LEU H 1 19 SER H 2.800 . 2.800 2.673 2.617 2.750 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 18 LEU HA 1 18 LEU QD 3.400 . 3.400 2.146 1.893 2.448 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 18 LEU HA 1 19 SER H 5.000 . 5.000 3.429 3.390 3.470 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 18 LEU HA 1 19 SER HA 5.000 . 5.000 4.762 4.703 4.837 . 0 0 "[ . 1 . 2 . 3 ]" 1
115 1 18 LEU HA 1 21 HIS H 3.400 . 3.400 3.308 3.093 3.406 0.006 27 0 "[ . 1 . 2 . 3 ]" 1
116 1 18 LEU HA 1 21 HIS QB 5.000 . 5.000 2.502 2.191 2.869 . 0 0 "[ . 1 . 2 . 3 ]" 1
117 1 18 LEU HA 1 22 ILE MD 5.000 . 5.000 3.984 3.301 5.006 0.006 13 0 "[ . 1 . 2 . 3 ]" 1
118 1 18 LEU QB 1 19 SER H 5.000 . 5.000 3.076 2.966 3.174 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 18 LEU QB 1 20 LYS H 5.000 . 5.000 4.964 4.736 5.015 0.015 12 0 "[ . 1 . 2 . 3 ]" 1
120 1 18 LEU QD 1 19 SER H 5.000 . 5.000 4.113 3.350 4.343 . 0 0 "[ . 1 . 2 . 3 ]" 1
121 1 18 LEU QD 1 21 HIS QB 5.000 . 5.000 2.539 2.044 3.126 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 19 SER H 1 20 LYS H 2.800 . 2.800 2.553 2.395 2.711 . 0 0 "[ . 1 . 2 . 3 ]" 1
123 1 19 SER HA 1 20 LYS H 3.600 . 3.600 3.532 3.492 3.549 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 19 SER HA 1 22 ILE H 5.000 . 5.000 3.757 3.501 3.957 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 19 SER HA 1 22 ILE HB 5.000 . 5.000 3.409 2.967 3.873 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 19 SER HA 1 22 ILE MD 5.000 . 5.000 2.897 1.965 4.829 . 0 0 "[ . 1 . 2 . 3 ]" 1
127 1 19 SER HA 1 22 ILE MG 5.000 . 5.000 4.710 4.326 5.003 0.003 24 0 "[ . 1 . 2 . 3 ]" 1
128 1 19 SER QB 1 20 LYS H 3.400 . 3.400 2.872 2.498 3.400 0.000 16 0 "[ . 1 . 2 . 3 ]" 1
129 1 19 SER QB 1 20 LYS HA 5.000 . 5.000 4.109 3.793 4.514 . 0 0 "[ . 1 . 2 . 3 ]" 1
130 1 20 LYS H 1 21 HIS H 3.400 . 3.400 2.482 2.440 2.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 20 LYS HA 1 23 LYS QB 3.800 . 3.800 2.649 2.178 3.805 0.005 2 0 "[ . 1 . 2 . 3 ]" 1
132 1 20 LYS HA 1 23 LYS QG 5.000 . 5.000 2.962 1.878 4.025 . 0 0 "[ . 1 . 2 . 3 ]" 1
133 1 21 HIS H 1 21 HIS QB 2.800 . 2.800 2.252 2.228 2.273 . 0 0 "[ . 1 . 2 . 3 ]" 1
134 1 21 HIS H 1 22 ILE H 2.800 . 2.800 2.660 2.520 2.753 . 0 0 "[ . 1 . 2 . 3 ]" 1
135 1 21 HIS H 1 23 LYS H 5.000 . 5.000 3.919 3.753 4.193 . 0 0 "[ . 1 . 2 . 3 ]" 1
136 1 21 HIS HA 1 22 ILE H 5.000 . 5.000 3.552 3.524 3.568 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 21 HIS HA 1 24 THR MG 5.000 . 5.000 3.211 2.087 4.194 . 0 0 "[ . 1 . 2 . 3 ]" 1
138 1 21 HIS QB 1 22 ILE H 5.000 . 5.000 2.474 2.337 2.728 . 0 0 "[ . 1 . 2 . 3 ]" 1
139 1 21 HIS HD2 1 22 ILE HA 5.000 . 5.000 3.129 2.550 3.807 . 0 0 "[ . 1 . 2 . 3 ]" 1
140 1 21 HIS HD2 1 22 ILE MG 5.000 . 5.000 4.593 4.178 5.002 0.002 13 0 "[ . 1 . 2 . 3 ]" 1
141 1 22 ILE H 1 22 ILE HB 2.800 . 2.800 2.605 2.549 2.679 . 0 0 "[ . 1 . 2 . 3 ]" 1
142 1 22 ILE H 1 22 ILE MD 5.000 . 5.000 3.176 2.802 3.389 . 0 0 "[ . 1 . 2 . 3 ]" 1
143 1 22 ILE H 1 22 ILE QG 2.800 . 2.800 1.999 1.946 2.122 . 0 0 "[ . 1 . 2 . 3 ]" 1
144 1 22 ILE H 1 23 LYS H 2.800 . 2.800 2.587 2.523 2.721 . 0 0 "[ . 1 . 2 . 3 ]" 1
145 1 22 ILE HA 1 23 LYS H 5.000 . 5.000 3.499 3.486 3.558 . 0 0 "[ . 1 . 2 . 3 ]" 1
146 1 22 ILE HA 1 25 HIS H 5.000 . 5.000 3.198 3.084 3.459 . 0 0 "[ . 1 . 2 . 3 ]" 1
147 1 22 ILE HA 1 25 HIS HD2 3.400 . 3.400 2.490 1.986 2.803 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 22 ILE HB 1 23 LYS H 5.000 . 5.000 2.841 2.476 2.899 . 0 0 "[ . 1 . 2 . 3 ]" 1
149 1 22 ILE QG 1 25 HIS HD2 5.000 . 5.000 3.487 3.151 4.607 . 0 0 "[ . 1 . 2 . 3 ]" 1
150 1 22 ILE MG 1 23 LYS H 5.000 . 5.000 3.721 3.461 3.784 . 0 0 "[ . 1 . 2 . 3 ]" 1
151 1 22 ILE MG 1 23 LYS HA 5.000 . 5.000 3.729 3.517 3.880 . 0 0 "[ . 1 . 2 . 3 ]" 1
152 1 22 ILE MG 1 25 HIS HD2 5.000 . 5.000 3.480 2.977 3.941 . 0 0 "[ . 1 . 2 . 3 ]" 1
153 1 23 LYS H 1 23 LYS HA 2.800 . 2.800 2.793 2.771 2.810 0.010 17 0 "[ . 1 . 2 . 3 ]" 1
154 1 23 LYS H 1 23 LYS QB 2.800 . 2.800 2.215 2.042 2.509 . 0 0 "[ . 1 . 2 . 3 ]" 1
155 1 23 LYS H 1 23 LYS QG 3.400 . 3.400 2.796 2.094 3.402 0.002 13 0 "[ . 1 . 2 . 3 ]" 1
156 1 23 LYS H 1 24 THR H 3.400 . 3.400 2.728 2.636 2.873 . 0 0 "[ . 1 . 2 . 3 ]" 1
157 1 23 LYS H 1 24 THR MG 5.000 . 5.000 4.476 3.808 5.011 0.011 21 0 "[ . 1 . 2 . 3 ]" 1
158 1 23 LYS HA 1 25 HIS H 5.000 . 5.000 4.199 4.051 4.279 . 0 0 "[ . 1 . 2 . 3 ]" 1
159 1 23 LYS HA 1 26 GLN QB 5.000 . 5.000 3.772 3.011 5.002 0.002 4 0 "[ . 1 . 2 . 3 ]" 1
160 1 23 LYS HA 1 26 GLN QG 5.000 . 5.000 3.950 2.506 5.003 0.003 21 0 "[ . 1 . 2 . 3 ]" 1
161 1 23 LYS QB 1 24 THR H 5.000 . 5.000 2.800 2.482 3.549 . 0 0 "[ . 1 . 2 . 3 ]" 1
162 1 23 LYS QB 1 26 GLN H 5.000 . 5.000 4.992 4.823 5.019 0.019 19 0 "[ . 1 . 2 . 3 ]" 1
163 1 24 THR H 1 24 THR HB 3.400 . 3.400 2.959 2.469 3.431 0.031 21 0 "[ . 1 . 2 . 3 ]" 1
164 1 24 THR H 1 24 THR MG 3.400 . 3.400 2.594 1.968 3.101 . 0 0 "[ . 1 . 2 . 3 ]" 1
165 1 24 THR H 1 25 HIS H 2.800 . 2.800 2.493 2.385 2.633 . 0 0 "[ . 1 . 2 . 3 ]" 1
166 1 24 THR HA 1 25 HIS H 5.000 . 5.000 3.484 3.471 3.492 . 0 0 "[ . 1 . 2 . 3 ]" 1
167 1 24 THR HA 1 26 GLN H 5.000 . 5.000 4.034 3.741 4.552 . 0 0 "[ . 1 . 2 . 3 ]" 1
168 1 25 HIS H 1 25 HIS QB 3.400 . 3.400 2.143 2.068 2.382 . 0 0 "[ . 1 . 2 . 3 ]" 1
169 1 25 HIS H 1 26 GLN H 5.000 . 5.000 2.648 2.367 2.754 . 0 0 "[ . 1 . 2 . 3 ]" 1
170 1 26 GLN H 1 26 GLN QB 3.400 . 3.400 2.412 2.061 3.051 . 0 0 "[ . 1 . 2 . 3 ]" 1
171 1 28 LYS HA 1 29 LYS H 3.400 . 3.400 2.199 2.143 2.297 . 0 0 "[ . 1 . 2 . 3 ]" 1
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