NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442981 |
2ke3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ke3
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 455
_Distance_constraint_stats_list.Viol_total 146.751
_Distance_constraint_stats_list.Viol_max 0.107
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0161
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LEU 0.003 0.003 1 0 "[ . 1 . 2]"
1 4 GLU 0.003 0.003 1 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLU 0.035 0.035 3 0 "[ . 1 . 2]"
1 8 ASP 0.067 0.035 3 0 "[ . 1 . 2]"
1 9 SER 0.032 0.032 11 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 TYR 0.486 0.107 7 0 "[ . 1 . 2]"
1 12 SER 0.786 0.107 7 0 "[ . 1 . 2]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 1.587 0.044 15 0 "[ . 1 . 2]"
1 15 VAL 0.898 0.022 4 0 "[ . 1 . 2]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.225 0.019 14 0 "[ . 1 . 2]"
1 18 PHE 0.071 0.015 14 0 "[ . 1 . 2]"
1 19 TYR 0.046 0.012 6 0 "[ . 1 . 2]"
1 20 ASN 0.136 0.041 7 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 PRO 0.002 0.001 11 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.002 0.001 11 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.005 0.004 11 0 "[ . 1 . 2]"
1 29 ASP 0.044 0.007 11 0 "[ . 1 . 2]"
1 30 ARG 0.178 0.015 2 0 "[ . 1 . 2]"
1 31 LEU 0.272 0.020 1 0 "[ . 1 . 2]"
1 32 LEU 0.238 0.022 10 0 "[ . 1 . 2]"
1 33 GLN 0.359 0.015 2 0 "[ . 1 . 2]"
1 34 ALA 1.362 0.039 2 0 "[ . 1 . 2]"
1 35 LEU 0.751 0.053 2 0 "[ . 1 . 2]"
1 36 MET 0.453 0.057 12 0 "[ . 1 . 2]"
1 37 ASP 0.651 0.057 12 0 "[ . 1 . 2]"
1 38 ILE 0.252 0.020 6 0 "[ . 1 . 2]"
1 39 LEU 0.219 0.050 3 0 "[ . 1 . 2]"
1 40 ASN 0.430 0.103 10 0 "[ . 1 . 2]"
1 41 GLU 0.214 0.082 18 0 "[ . 1 . 2]"
1 42 GLU 0.414 0.083 12 0 "[ . 1 . 2]"
1 43 ASN 0.038 0.010 19 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 LYS HA 1 2 LYS QD 5.000 . 5.000 3.631 2.074 4.259 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 3 LEU HG 5.000 . 5.000 4.481 3.860 4.834 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU H 1 3 LEU MD1 5.000 . 5.000 3.900 3.213 4.475 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU H 1 3 LEU MD2 5.000 . 5.000 3.981 2.974 4.407 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU H 1 4 GLU H 5.000 . 5.000 4.201 2.696 4.611 . 0 0 "[ . 1 . 2]" 1
6 1 3 LEU HA 1 3 LEU MD2 3.400 . 3.400 2.243 1.977 2.614 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU HA 1 4 GLU H 2.800 . 2.800 2.378 2.157 2.803 0.003 1 0 "[ . 1 . 2]" 1
8 1 3 LEU MD2 1 4 GLU H 5.000 . 5.000 3.425 2.501 4.677 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU HA 1 4 GLU QG 3.400 . 3.400 2.407 2.089 3.398 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU HA 1 5 GLY H 5.000 . 5.000 2.819 2.143 3.573 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLY HA3 1 6 SER H 5.000 . 5.000 2.851 2.138 3.565 . 0 0 "[ . 1 . 2]" 1
12 1 6 SER HA 1 6 SER QB 2.800 . 2.800 2.357 2.169 2.523 . 0 0 "[ . 1 . 2]" 1
13 1 6 SER HA 1 7 GLU H 5.000 . 5.000 2.730 2.141 3.566 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLU HA 1 7 GLU QG 3.400 . 3.400 2.532 2.092 3.401 0.001 6 0 "[ . 1 . 2]" 1
15 1 7 GLU HA 1 8 ASP H 3.400 . 3.400 2.511 2.140 3.435 0.035 3 0 "[ . 1 . 2]" 1
16 1 7 GLU QB 1 8 ASP H 5.000 . 5.000 3.234 1.988 4.035 . 0 0 "[ . 1 . 2]" 1
17 1 8 ASP H 1 9 SER H 5.000 . 5.000 3.848 2.029 4.559 . 0 0 "[ . 1 . 2]" 1
18 1 8 ASP HA 1 8 ASP QB 2.800 . 2.800 2.437 2.185 2.505 . 0 0 "[ . 1 . 2]" 1
19 1 8 ASP HA 1 9 SER H 3.400 . 3.400 2.466 2.144 3.432 0.032 11 0 "[ . 1 . 2]" 1
20 1 8 ASP QB 1 9 SER H 5.000 . 5.000 3.234 2.043 4.031 . 0 0 "[ . 1 . 2]" 1
21 1 9 SER H 1 10 LEU H 5.000 . 5.000 3.470 1.997 4.617 . 0 0 "[ . 1 . 2]" 1
22 1 9 SER HA 1 9 SER QB 2.800 . 2.800 2.364 2.180 2.513 . 0 0 "[ . 1 . 2]" 1
23 1 9 SER HA 1 11 TYR H 5.000 . 5.000 4.250 3.397 4.979 . 0 0 "[ . 1 . 2]" 1
24 1 9 SER HA 1 12 SER H 5.000 . 5.000 4.471 3.767 4.998 . 0 0 "[ . 1 . 2]" 1
25 1 10 LEU H 1 10 LEU QB 3.400 . 3.400 2.408 2.171 2.949 . 0 0 "[ . 1 . 2]" 1
26 1 10 LEU H 1 10 LEU MD1 5.000 . 5.000 4.189 3.912 4.332 . 0 0 "[ . 1 . 2]" 1
27 1 10 LEU H 1 10 LEU MD2 5.000 . 5.000 3.547 2.262 4.220 . 0 0 "[ . 1 . 2]" 1
28 1 10 LEU H 1 11 TYR H 3.400 . 3.400 2.587 2.004 3.362 . 0 0 "[ . 1 . 2]" 1
29 1 10 LEU HA 1 10 LEU MD1 2.800 . 2.800 2.277 1.974 2.610 . 0 0 "[ . 1 . 2]" 1
30 1 10 LEU HA 1 10 LEU MD2 2.800 . 2.800 2.162 1.970 2.535 . 0 0 "[ . 1 . 2]" 1
31 1 10 LEU MD1 1 11 TYR H 5.000 . 5.000 3.821 3.232 4.736 . 0 0 "[ . 1 . 2]" 1
32 1 11 TYR H 1 11 TYR QB 2.800 . 2.800 2.529 2.188 2.828 0.028 14 0 "[ . 1 . 2]" 1
33 1 11 TYR HA 1 11 TYR QB 2.800 . 2.800 2.489 2.413 2.526 . 0 0 "[ . 1 . 2]" 1
34 1 11 TYR HA 1 11 TYR QE 5.000 . 5.000 4.334 4.115 4.641 . 0 0 "[ . 1 . 2]" 1
35 1 11 TYR HA 1 12 SER H 3.400 . 3.400 3.003 2.260 3.507 0.107 7 0 "[ . 1 . 2]" 1
36 1 11 TYR QB 1 11 TYR QD 2.800 . 2.800 2.159 2.135 2.201 . 0 0 "[ . 1 . 2]" 1
37 1 11 TYR QB 1 12 SER H 5.000 . 5.000 3.469 2.512 3.962 . 0 0 "[ . 1 . 2]" 1
38 1 12 SER H 1 12 SER QB 3.400 . 3.400 2.341 2.097 2.776 . 0 0 "[ . 1 . 2]" 1
39 1 12 SER H 1 13 ASP H 5.000 . 5.000 2.714 2.666 2.754 . 0 0 "[ . 1 . 2]" 1
40 1 12 SER HA 1 12 SER QB 2.800 . 2.800 2.400 2.190 2.505 . 0 0 "[ . 1 . 2]" 1
41 1 12 SER HA 1 15 VAL H 5.000 . 5.000 3.369 3.263 3.445 . 0 0 "[ . 1 . 2]" 1
42 1 12 SER HA 1 15 VAL HB 5.000 . 5.000 2.153 2.055 2.198 . 0 0 "[ . 1 . 2]" 1
43 1 12 SER HA 1 15 VAL MG1 3.400 . 3.400 3.418 3.415 3.422 0.022 4 0 "[ . 1 . 2]" 1
44 1 13 ASP H 1 14 TYR H 3.400 . 3.400 2.821 2.791 2.891 . 0 0 "[ . 1 . 2]" 1
45 1 13 ASP HA 1 15 VAL H 5.000 . 5.000 4.364 4.353 4.387 . 0 0 "[ . 1 . 2]" 1
46 1 14 TYR H 1 14 TYR HA 2.800 . 2.800 2.831 2.830 2.832 0.032 1 0 "[ . 1 . 2]" 1
47 1 14 TYR H 1 14 TYR QB 2.800 . 2.800 2.123 2.112 2.128 . 0 0 "[ . 1 . 2]" 1
48 1 14 TYR H 1 15 VAL H 3.400 . 3.400 2.544 2.539 2.549 . 0 0 "[ . 1 . 2]" 1
49 1 14 TYR HA 1 14 TYR QE 5.000 . 5.000 5.031 5.025 5.044 0.044 15 0 "[ . 1 . 2]" 1
50 1 14 TYR HA 1 17 VAL H 5.000 . 5.000 3.729 3.520 3.877 . 0 0 "[ . 1 . 2]" 1
51 1 14 TYR HA 1 17 VAL HB 5.000 . 5.000 3.904 3.016 4.493 . 0 0 "[ . 1 . 2]" 1
52 1 14 TYR HA 1 17 VAL MG1 5.000 . 5.000 4.729 4.402 5.004 0.004 7 0 "[ . 1 . 2]" 1
53 1 14 TYR HA 1 17 VAL MG2 5.000 . 5.000 2.432 1.964 3.306 . 0 0 "[ . 1 . 2]" 1
54 1 14 TYR QD 1 15 VAL HA 5.000 . 5.000 3.095 3.088 3.106 . 0 0 "[ . 1 . 2]" 1
55 1 14 TYR QE 1 15 VAL HA 5.000 . 5.000 3.762 3.710 3.788 . 0 0 "[ . 1 . 2]" 1
56 1 14 TYR HE1 1 15 VAL MG2 2.800 . 2.800 2.817 2.814 2.820 0.020 15 0 "[ . 1 . 2]" 1
57 1 15 VAL H 1 15 VAL HB 2.800 . 2.800 2.419 2.407 2.453 . 0 0 "[ . 1 . 2]" 1
58 1 15 VAL H 1 16 ASP H 3.400 . 3.400 2.452 2.426 2.481 . 0 0 "[ . 1 . 2]" 1
59 1 15 VAL HA 1 15 VAL MG2 2.800 . 2.800 2.214 2.202 2.243 . 0 0 "[ . 1 . 2]" 1
60 1 15 VAL HA 1 18 PHE QB 5.000 . 5.000 3.486 2.796 3.937 . 0 0 "[ . 1 . 2]" 1
61 1 15 VAL HB 1 16 ASP H 3.400 . 3.400 2.863 2.826 2.900 . 0 0 "[ . 1 . 2]" 1
62 1 15 VAL HB 1 17 VAL H 5.000 . 5.000 5.010 5.002 5.019 0.019 14 0 "[ . 1 . 2]" 1
63 1 16 ASP H 1 17 VAL H 3.400 . 3.400 2.611 2.447 2.686 . 0 0 "[ . 1 . 2]" 1
64 1 17 VAL H 1 17 VAL HB 2.800 . 2.800 2.646 2.594 2.688 . 0 0 "[ . 1 . 2]" 1
65 1 17 VAL H 1 18 PHE H 2.800 . 2.800 2.585 2.313 2.743 . 0 0 "[ . 1 . 2]" 1
66 1 17 VAL H 1 18 PHE QD 5.000 . 5.000 3.478 3.301 3.819 . 0 0 "[ . 1 . 2]" 1
67 1 17 VAL H 1 18 PHE QE 5.000 . 5.000 4.918 4.638 5.015 0.015 14 0 "[ . 1 . 2]" 1
68 1 17 VAL HA 1 17 VAL MG1 2.800 . 2.800 2.293 2.209 2.377 . 0 0 "[ . 1 . 2]" 1
69 1 17 VAL HA 1 17 VAL MG2 2.800 . 2.800 2.434 2.381 2.488 . 0 0 "[ . 1 . 2]" 1
70 1 17 VAL HA 1 20 ASN H 5.000 . 5.000 4.355 3.797 5.001 0.001 9 0 "[ . 1 . 2]" 1
71 1 17 VAL HB 1 18 PHE H 3.400 . 3.400 2.843 2.526 3.007 . 0 0 "[ . 1 . 2]" 1
72 1 17 VAL MG1 1 18 PHE HA 5.000 . 5.000 3.801 3.725 3.917 . 0 0 "[ . 1 . 2]" 1
73 1 18 PHE H 1 18 PHE QB 2.800 . 2.800 2.408 2.332 2.586 . 0 0 "[ . 1 . 2]" 1
74 1 18 PHE H 1 19 TYR HA 5.000 . 5.000 4.976 4.849 5.012 0.012 6 0 "[ . 1 . 2]" 1
75 1 18 PHE HA 1 18 PHE QE 5.000 . 5.000 4.689 4.633 4.811 . 0 0 "[ . 1 . 2]" 1
76 1 18 PHE HA 1 19 TYR H 5.000 . 5.000 3.490 3.453 3.551 . 0 0 "[ . 1 . 2]" 1
77 1 18 PHE QB 1 19 TYR H 5.000 . 5.000 2.796 2.479 2.964 . 0 0 "[ . 1 . 2]" 1
78 1 19 TYR H 1 19 TYR QD 5.000 . 5.000 3.575 2.524 4.260 . 0 0 "[ . 1 . 2]" 1
79 1 19 TYR HA 1 19 TYR QE 5.000 . 5.000 4.402 4.142 4.628 . 0 0 "[ . 1 . 2]" 1
80 1 19 TYR HA 1 20 ASN H 5.000 . 5.000 3.072 2.367 3.569 . 0 0 "[ . 1 . 2]" 1
81 1 20 ASN H 1 20 ASN HA 2.800 . 2.800 2.701 2.273 2.841 0.041 7 0 "[ . 1 . 2]" 1
82 1 20 ASN H 1 21 THR H 5.000 . 5.000 3.755 1.991 4.627 . 0 0 "[ . 1 . 2]" 1
83 1 20 ASN HA 1 20 ASN QB 2.800 . 2.800 2.413 2.184 2.522 . 0 0 "[ . 1 . 2]" 1
84 1 21 THR MG 1 22 LYS H 5.000 . 5.000 3.666 2.950 4.271 . 0 0 "[ . 1 . 2]" 1
85 1 22 LYS H 1 23 PRO QD 5.000 . 5.000 3.539 2.385 4.415 . 0 0 "[ . 1 . 2]" 1
86 1 22 LYS HA 1 23 PRO QD 3.400 . 3.400 2.076 1.932 2.313 . 0 0 "[ . 1 . 2]" 1
87 1 22 LYS HA 1 23 PRO QG 5.000 . 5.000 3.975 3.840 4.201 . 0 0 "[ . 1 . 2]" 1
88 1 22 LYS QB 1 23 PRO QD 5.000 . 5.000 3.315 1.975 3.860 . 0 0 "[ . 1 . 2]" 1
89 1 23 PRO HA 1 25 LYS H 5.000 . 5.000 4.362 3.615 5.001 0.001 11 0 "[ . 1 . 2]" 1
90 1 23 PRO QB 1 24 TYR H 5.000 . 5.000 2.937 1.980 3.985 . 0 0 "[ . 1 . 2]" 1
91 1 24 TYR HA 1 24 TYR QD 3.400 . 3.400 2.679 2.009 3.059 . 0 0 "[ . 1 . 2]" 1
92 1 24 TYR HA 1 24 TYR QE 5.000 . 5.000 4.437 4.185 4.766 . 0 0 "[ . 1 . 2]" 1
93 1 24 TYR HA 1 25 LYS H 5.000 . 5.000 3.129 2.194 3.568 . 0 0 "[ . 1 . 2]" 1
94 1 25 LYS HA 1 25 LYS QD 5.000 . 5.000 3.564 2.294 4.232 . 0 0 "[ . 1 . 2]" 1
95 1 27 ARG HA 1 27 ARG QD 5.000 . 5.000 3.466 2.131 4.141 . 0 0 "[ . 1 . 2]" 1
96 1 27 ARG HA 1 28 ASP H 5.000 . 5.000 2.706 2.141 3.571 . 0 0 "[ . 1 . 2]" 1
97 1 27 ARG QB 1 27 ARG QD 2.800 . 2.800 2.134 1.967 2.512 . 0 0 "[ . 1 . 2]" 1
98 1 28 ASP H 1 29 ASP H 5.000 . 5.000 2.556 2.386 2.757 . 0 0 "[ . 1 . 2]" 1
99 1 28 ASP HA 1 28 ASP QB 2.800 . 2.800 2.406 2.185 2.502 . 0 0 "[ . 1 . 2]" 1
100 1 28 ASP HA 1 31 LEU QB 5.000 . 5.000 2.933 2.122 4.293 . 0 0 "[ . 1 . 2]" 1
101 1 28 ASP HA 1 31 LEU MD1 5.000 . 5.000 3.025 1.956 4.976 . 0 0 "[ . 1 . 2]" 1
102 1 28 ASP HA 1 31 LEU MD2 5.000 . 5.000 3.827 2.285 4.754 . 0 0 "[ . 1 . 2]" 1
103 1 28 ASP HA 1 31 LEU HG 5.000 . 5.000 3.867 2.633 5.004 0.004 11 0 "[ . 1 . 2]" 1
104 1 29 ASP HA 1 29 ASP QB 2.800 . 2.800 2.438 2.181 2.501 . 0 0 "[ . 1 . 2]" 1
105 1 29 ASP HA 1 30 ARG H 5.000 . 5.000 3.534 3.471 3.566 . 0 0 "[ . 1 . 2]" 1
106 1 29 ASP HA 1 32 LEU QB 5.000 . 5.000 3.125 2.640 3.490 . 0 0 "[ . 1 . 2]" 1
107 1 29 ASP HA 1 32 LEU MD1 5.000 . 5.000 2.798 2.016 5.007 0.007 11 0 "[ . 1 . 2]" 1
108 1 29 ASP HA 1 32 LEU HG 5.000 . 5.000 4.114 2.592 5.002 0.002 7 0 "[ . 1 . 2]" 1
109 1 29 ASP HA 1 33 GLN H 5.000 . 5.000 4.988 4.719 5.004 0.004 14 0 "[ . 1 . 2]" 1
110 1 30 ARG H 1 31 LEU H 5.000 . 5.000 2.668 2.521 2.882 . 0 0 "[ . 1 . 2]" 1
111 1 30 ARG HA 1 30 ARG QD 5.000 . 5.000 3.484 2.358 4.166 . 0 0 "[ . 1 . 2]" 1
112 1 30 ARG HA 1 33 GLN H 3.400 . 3.400 3.409 3.405 3.415 0.015 2 0 "[ . 1 . 2]" 1
113 1 30 ARG HA 1 33 GLN QB 5.000 . 5.000 2.977 2.801 3.421 . 0 0 "[ . 1 . 2]" 1
114 1 30 ARG QB 1 30 ARG QD 3.400 . 3.400 2.115 1.955 2.472 . 0 0 "[ . 1 . 2]" 1
115 1 31 LEU H 1 31 LEU QB 2.800 . 2.800 2.258 2.047 2.511 . 0 0 "[ . 1 . 2]" 1
116 1 31 LEU HA 1 32 LEU H 5.000 . 5.000 3.530 3.510 3.539 . 0 0 "[ . 1 . 2]" 1
117 1 31 LEU HA 1 34 ALA H 3.400 . 3.400 3.413 3.410 3.420 0.020 1 0 "[ . 1 . 2]" 1
118 1 31 LEU HA 1 34 ALA MB 3.400 . 3.400 3.062 2.889 3.202 . 0 0 "[ . 1 . 2]" 1
119 1 32 LEU H 1 32 LEU QB 2.800 . 2.800 2.260 2.052 2.570 . 0 0 "[ . 1 . 2]" 1
120 1 32 LEU H 1 33 GLN H 2.800 . 2.800 2.683 2.567 2.714 . 0 0 "[ . 1 . 2]" 1
121 1 32 LEU HA 1 33 GLN H 5.000 . 5.000 3.510 3.491 3.517 . 0 0 "[ . 1 . 2]" 1
122 1 32 LEU HA 1 33 GLN QE 5.000 . 5.000 4.644 4.345 5.000 0.000 11 0 "[ . 1 . 2]" 1
123 1 32 LEU HA 1 35 LEU QB 5.000 . 5.000 2.580 2.433 2.696 . 0 0 "[ . 1 . 2]" 1
124 1 32 LEU HA 1 36 MET H 3.400 . 3.400 3.411 3.407 3.422 0.022 10 0 "[ . 1 . 2]" 1
125 1 33 GLN H 1 33 GLN HA 2.800 . 2.800 2.807 2.802 2.813 0.013 1 0 "[ . 1 . 2]" 1
126 1 33 GLN HA 1 33 GLN QE 5.000 . 5.000 2.451 2.000 3.025 . 0 0 "[ . 1 . 2]" 1
127 1 33 GLN HA 1 34 ALA H 5.000 . 5.000 3.554 3.547 3.559 . 0 0 "[ . 1 . 2]" 1
128 1 33 GLN HA 1 35 LEU H 5.000 . 5.000 4.818 4.791 4.842 . 0 0 "[ . 1 . 2]" 1
129 1 33 GLN HA 1 36 MET H 5.000 . 5.000 3.895 3.841 4.004 . 0 0 "[ . 1 . 2]" 1
130 1 33 GLN HA 1 36 MET QB 5.000 . 5.000 3.176 2.831 4.141 . 0 0 "[ . 1 . 2]" 1
131 1 33 GLN HA 1 36 MET QG 5.000 . 5.000 3.585 2.065 4.403 . 0 0 "[ . 1 . 2]" 1
132 1 33 GLN HA 1 37 ASP H 5.000 . 5.000 4.030 3.877 4.248 . 0 0 "[ . 1 . 2]" 1
133 1 33 GLN QG 1 34 ALA H 5.000 . 5.000 4.273 3.790 4.460 . 0 0 "[ . 1 . 2]" 1
134 1 34 ALA H 1 34 ALA HA 2.800 . 2.800 2.837 2.836 2.839 0.039 2 0 "[ . 1 . 2]" 1
135 1 34 ALA H 1 34 ALA MB 2.800 . 2.800 2.184 2.110 2.243 . 0 0 "[ . 1 . 2]" 1
136 1 34 ALA H 1 35 LEU H 3.400 . 3.400 2.636 2.628 2.639 . 0 0 "[ . 1 . 2]" 1
137 1 34 ALA H 1 36 MET H 5.000 . 5.000 4.110 4.052 4.225 . 0 0 "[ . 1 . 2]" 1
138 1 34 ALA HA 1 35 LEU H 5.000 . 5.000 3.555 3.553 3.557 . 0 0 "[ . 1 . 2]" 1
139 1 34 ALA HA 1 37 ASP H 3.400 . 3.400 3.418 3.409 3.436 0.036 2 0 "[ . 1 . 2]" 1
140 1 34 ALA HA 1 37 ASP QB 5.000 . 5.000 2.365 2.119 2.620 . 0 0 "[ . 1 . 2]" 1
141 1 34 ALA HA 1 38 ILE H 5.000 . 5.000 4.376 3.917 4.883 . 0 0 "[ . 1 . 2]" 1
142 1 34 ALA MB 1 35 LEU H 5.000 . 5.000 2.439 2.391 2.549 . 0 0 "[ . 1 . 2]" 1
143 1 34 ALA MB 1 36 MET H 5.000 . 5.000 4.538 4.486 4.614 . 0 0 "[ . 1 . 2]" 1
144 1 34 ALA MB 1 37 ASP H 5.000 . 5.000 4.474 4.447 4.538 . 0 0 "[ . 1 . 2]" 1
145 1 35 LEU H 1 36 MET H 3.400 . 3.400 2.737 2.681 2.839 . 0 0 "[ . 1 . 2]" 1
146 1 35 LEU HA 1 35 LEU MD1 5.000 4.000 5.000 3.964 3.947 3.968 0.053 2 0 "[ . 1 . 2]" 1
147 1 35 LEU HA 1 37 ASP H 5.000 . 5.000 4.264 4.117 4.497 . 0 0 "[ . 1 . 2]" 1
148 1 35 LEU HA 1 38 ILE HB 5.000 . 5.000 3.784 3.376 4.222 . 0 0 "[ . 1 . 2]" 1
149 1 35 LEU QB 1 38 ILE HB 5.000 . 5.000 4.979 4.826 5.004 0.004 12 0 "[ . 1 . 2]" 1
150 1 36 MET H 1 36 MET QB 2.800 . 2.800 2.364 2.311 2.443 . 0 0 "[ . 1 . 2]" 1
151 1 36 MET H 1 36 MET QG 3.400 . 3.400 2.424 2.256 2.612 . 0 0 "[ . 1 . 2]" 1
152 1 36 MET HA 1 36 MET ME 5.000 . 5.000 3.997 1.907 5.010 0.010 12 0 "[ . 1 . 2]" 1
153 1 36 MET HA 1 37 ASP H 5.000 . 5.000 3.493 3.478 3.523 . 0 0 "[ . 1 . 2]" 1
154 1 36 MET HA 1 39 LEU QB 5.000 . 5.000 3.024 2.485 4.141 . 0 0 "[ . 1 . 2]" 1
155 1 36 MET QB 1 37 ASP H 3.400 . 3.400 2.987 2.805 3.457 0.057 12 0 "[ . 1 . 2]" 1
156 1 36 MET QG 1 37 ASP H 5.000 . 5.000 3.684 1.969 4.294 . 0 0 "[ . 1 . 2]" 1
157 1 37 ASP H 1 37 ASP HA 2.800 . 2.800 2.801 2.780 2.824 0.024 6 0 "[ . 1 . 2]" 1
158 1 37 ASP H 1 37 ASP QB 2.800 . 2.800 2.204 2.100 2.257 . 0 0 "[ . 1 . 2]" 1
159 1 37 ASP H 1 38 ILE H 3.400 . 3.400 2.715 2.657 2.838 . 0 0 "[ . 1 . 2]" 1
160 1 37 ASP H 1 39 LEU H 5.000 . 5.000 4.350 4.141 4.504 . 0 0 "[ . 1 . 2]" 1
161 1 37 ASP H 1 40 ASN H 5.000 . 5.000 4.757 4.554 4.972 . 0 0 "[ . 1 . 2]" 1
162 1 37 ASP HA 1 38 ILE H 5.000 . 5.000 3.534 3.504 3.558 . 0 0 "[ . 1 . 2]" 1
163 1 37 ASP HA 1 40 ASN H 5.000 . 5.000 3.538 3.419 3.758 . 0 0 "[ . 1 . 2]" 1
164 1 37 ASP HA 1 40 ASN QB 5.000 . 5.000 2.640 2.256 3.017 . 0 0 "[ . 1 . 2]" 1
165 1 37 ASP HA 1 41 GLU H 5.000 . 5.000 4.403 3.809 5.002 0.002 10 0 "[ . 1 . 2]" 1
166 1 37 ASP QB 1 38 ILE H 3.400 . 3.400 2.610 2.402 2.822 . 0 0 "[ . 1 . 2]" 1
167 1 38 ILE H 1 38 ILE HA 2.800 . 2.800 2.808 2.801 2.820 0.020 6 0 "[ . 1 . 2]" 1
168 1 38 ILE H 1 38 ILE HB 2.800 . 2.800 2.638 2.602 2.653 . 0 0 "[ . 1 . 2]" 1
169 1 38 ILE H 1 38 ILE MD 5.000 . 5.000 3.033 2.752 3.569 . 0 0 "[ . 1 . 2]" 1
170 1 38 ILE H 1 38 ILE QG 3.400 . 3.400 1.974 1.945 1.989 . 0 0 "[ . 1 . 2]" 1
171 1 38 ILE H 1 39 LEU H 2.800 . 2.800 2.744 2.665 2.800 . 0 0 "[ . 1 . 2]" 1
172 1 38 ILE HA 1 39 LEU H 5.000 . 5.000 3.556 3.528 3.569 . 0 0 "[ . 1 . 2]" 1
173 1 38 ILE HA 1 40 ASN H 5.000 . 5.000 4.348 4.138 4.539 . 0 0 "[ . 1 . 2]" 1
174 1 38 ILE HA 1 41 GLU H 5.000 . 5.000 3.714 3.480 4.600 . 0 0 "[ . 1 . 2]" 1
175 1 38 ILE HA 1 41 GLU QB 5.000 . 5.000 3.936 2.949 5.007 0.007 11 0 "[ . 1 . 2]" 1
176 1 38 ILE HB 1 39 LEU H 3.400 . 3.400 2.434 2.347 2.660 . 0 0 "[ . 1 . 2]" 1
177 1 38 ILE HB 1 40 ASN H 5.000 . 5.000 4.837 4.675 5.002 0.002 8 0 "[ . 1 . 2]" 1
178 1 38 ILE QG 1 39 LEU H 5.000 . 5.000 3.906 3.762 4.002 . 0 0 "[ . 1 . 2]" 1
179 1 38 ILE MG 1 40 ASN H 5.000 . 5.000 4.972 4.853 5.011 0.011 6 0 "[ . 1 . 2]" 1
180 1 39 LEU H 1 39 LEU HA 2.800 . 2.800 2.810 2.804 2.850 0.050 3 0 "[ . 1 . 2]" 1
181 1 39 LEU H 1 39 LEU QB 3.400 . 3.400 2.247 2.078 2.602 . 0 0 "[ . 1 . 2]" 1
182 1 39 LEU HA 1 40 ASN H 5.000 . 5.000 3.516 3.491 3.532 . 0 0 "[ . 1 . 2]" 1
183 1 39 LEU HA 1 41 GLU H 5.000 . 5.000 4.337 3.710 4.891 . 0 0 "[ . 1 . 2]" 1
184 1 39 LEU QB 1 39 LEU MD1 2.800 . 2.800 2.146 1.950 2.348 . 0 0 "[ . 1 . 2]" 1
185 1 39 LEU QB 1 40 ASN H 5.000 . 5.000 2.801 2.580 3.514 . 0 0 "[ . 1 . 2]" 1
186 1 39 LEU QB 1 41 GLU H 5.000 . 5.000 4.797 4.500 5.012 0.012 6 0 "[ . 1 . 2]" 1
187 1 40 ASN H 1 40 ASN HA 2.800 . 2.800 2.819 2.799 2.903 0.103 10 0 "[ . 1 . 2]" 1
188 1 40 ASN H 1 40 ASN QB 3.400 . 3.400 2.193 2.106 2.349 . 0 0 "[ . 1 . 2]" 1
189 1 40 ASN H 1 40 ASN QD 5.000 . 5.000 3.856 2.176 4.583 . 0 0 "[ . 1 . 2]" 1
190 1 40 ASN H 1 41 GLU QG 5.000 . 5.000 4.427 3.727 5.002 0.002 19 0 "[ . 1 . 2]" 1
191 1 40 ASN QB 1 41 GLU H 5.000 . 5.000 2.727 2.220 3.914 . 0 0 "[ . 1 . 2]" 1
192 1 41 GLU H 1 41 GLU HA 2.800 . 2.800 2.701 2.273 2.882 0.082 18 0 "[ . 1 . 2]" 1
193 1 41 GLU H 1 42 GLU H 3.400 . 3.400 2.887 2.645 3.406 0.006 18 0 "[ . 1 . 2]" 1
194 1 42 GLU H 1 42 GLU HA 2.800 . 2.800 2.581 2.273 2.883 0.083 12 0 "[ . 1 . 2]" 1
195 1 42 GLU H 1 42 GLU QB 3.400 . 3.400 2.943 2.192 3.400 0.000 9 0 "[ . 1 . 2]" 1
196 1 42 GLU H 1 43 ASN H 3.400 . 3.400 3.027 2.046 3.410 0.010 19 0 "[ . 1 . 2]" 1
197 1 42 GLU HA 1 43 ASN H 2.800 . 2.800 2.491 2.233 2.802 0.002 3 0 "[ . 1 . 2]" 1
198 1 42 GLU QB 1 43 ASN H 5.000 . 5.000 3.913 3.717 4.042 . 0 0 "[ . 1 . 2]" 1
199 1 43 ASN H 1 43 ASN QB 3.400 . 3.400 2.749 2.178 3.396 . 0 0 "[ . 1 . 2]" 1
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