NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524541 |
2lj3   |
17915 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lj3
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 123
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 88.715
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0097
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0174
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 0.010 0.008 11 0 "[ . 1 . 2]"
1 4 THR 0.009 0.003 13 0 "[ . 1 . 2]"
1 5 GLY 1.012 0.180 11 0 "[ . 1 . 2]"
1 6 LYS 0.258 0.059 18 0 "[ . 1 . 2]"
1 7 GLU 0.913 0.180 11 0 "[ . 1 . 2]"
1 8 LEU 0.015 0.009 15 0 "[ . 1 . 2]"
1 9 VAL 0.368 0.038 14 0 "[ . 1 . 2]"
1 10 LEU 0.118 0.040 18 0 "[ . 1 . 2]"
1 11 ALA 0.173 0.050 16 0 "[ . 1 . 2]"
1 12 LEU 0.024 0.003 18 0 "[ . 1 . 2]"
1 13 TYR 0.498 0.050 16 0 "[ . 1 . 2]"
1 14 ASP 0.134 0.044 18 0 "[ . 1 . 2]"
1 15 TYR 0.152 0.047 16 0 "[ . 1 . 2]"
1 16 GLN 0.652 0.140 11 0 "[ . 1 . 2]"
1 17 GLU 0.414 0.087 13 0 "[ . 1 . 2]"
1 18 LYS 0.286 0.080 8 0 "[ . 1 . 2]"
1 19 SER 0.168 0.074 19 0 "[ . 1 . 2]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.287 0.080 8 0 "[ . 1 . 2]"
1 23 VAL 0.123 0.074 19 0 "[ . 1 . 2]"
1 24 THR 0.657 0.140 11 0 "[ . 1 . 2]"
1 25 MET 0.324 0.134 15 0 "[ . 1 . 2]"
1 26 LYS 0.112 0.047 16 0 "[ . 1 . 2]"
1 27 LYS 0.266 0.045 16 0 "[ . 1 . 2]"
1 28 GLY 0.242 0.044 18 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 0.007 0.004 19 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.032 0.012 19 0 "[ . 1 . 2]"
1 33 LEU 0.018 0.012 20 0 "[ . 1 . 2]"
1 34 LEU 0.012 0.003 19 0 "[ . 1 . 2]"
1 35 ASN 0.005 0.002 20 0 "[ . 1 . 2]"
1 36 SER 0.060 0.057 18 0 "[ . 1 . 2]"
1 37 THR 0.005 0.002 20 0 "[ . 1 . 2]"
1 38 ASN 0.076 0.057 18 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TRP 0.030 0.016 18 0 "[ . 1 . 2]"
1 42 TRP 0.040 0.025 20 0 "[ . 1 . 2]"
1 43 LYS 0.060 0.047 20 0 "[ . 1 . 2]"
1 44 VAL 0.016 0.004 12 0 "[ . 1 . 2]"
1 45 GLU 0.018 0.012 20 0 "[ . 1 . 2]"
1 46 VAL 0.116 0.068 12 0 "[ . 1 . 2]"
1 47 ASN 0.018 0.018 12 0 "[ . 1 . 2]"
1 48 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.018 0.018 12 0 "[ . 1 . 2]"
1 50 GLN 0.068 0.068 12 0 "[ . 1 . 2]"
1 51 GLY 0.052 0.037 20 0 "[ . 1 . 2]"
1 52 PHE 0.041 0.020 15 0 "[ . 1 . 2]"
1 53 VAL 0.085 0.047 20 0 "[ . 1 . 2]"
1 55 ALA 0.028 0.012 20 0 "[ . 1 . 2]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 VAL 0.009 0.003 19 0 "[ . 1 . 2]"
1 59 LYS 0.017 0.003 18 0 "[ . 1 . 2]"
1 60 LYS 0.072 0.039 11 0 "[ . 1 . 2]"
1 61 LEU 0.729 0.059 18 0 "[ . 1 . 2]"
1 62 ASP 0.025 0.009 15 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 ASP H 1 3 GLU H . . 5.000 3.802 2.059 4.637 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLU H 1 4 THR H . . 5.000 3.091 1.904 4.485 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLU H 1 5 GLY H . . 5.000 4.759 3.946 5.008 0.008 11 0 "[ . 1 . 2]" 1
4 1 4 THR H 1 5 GLY H . . 5.000 3.349 2.181 4.299 . 0 0 "[ . 1 . 2]" 1
5 1 4 THR H 1 6 LYS H . . 5.000 4.384 2.669 5.003 0.003 13 0 "[ . 1 . 2]" 1
6 1 5 GLY H 1 6 LYS H . . 5.000 2.531 1.889 3.261 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLY H 1 7 GLU H . . 5.400 5.441 5.304 5.580 0.180 11 0 "[ . 1 . 2]" 1
8 1 5 GLY H 1 61 LEU H . . 5.000 4.245 3.283 5.040 0.040 11 0 "[ . 1 . 2]" 1
9 1 6 LYS H 1 7 GLU H . . 5.000 4.415 4.301 4.485 . 0 0 "[ . 1 . 2]" 1
10 1 6 LYS H 1 61 LEU H . . 5.000 4.961 4.270 5.059 0.059 18 0 "[ . 1 . 2]" 1
11 1 7 GLU H 1 8 LEU H . . 5.000 2.832 2.614 3.668 . 0 0 "[ . 1 . 2]" 1
12 1 8 LEU H 1 9 VAL H . . 5.000 4.442 4.411 4.463 . 0 0 "[ . 1 . 2]" 1
13 1 8 LEU H 1 61 LEU H . . 5.000 3.824 2.938 4.628 . 0 0 "[ . 1 . 2]" 1
14 1 8 LEU H 1 62 ASP H . . 6.500 6.068 3.294 6.509 0.009 15 0 "[ . 1 . 2]" 1
15 1 9 VAL H 1 10 LEU H . . 5.000 4.406 4.311 4.465 . 0 0 "[ . 1 . 2]" 1
16 1 9 VAL H 1 31 LEU H . . 5.000 3.460 2.910 4.073 . 0 0 "[ . 1 . 2]" 1
17 1 9 VAL H 1 32 THR H . . 5.500 5.394 4.949 5.512 0.012 19 0 "[ . 1 . 2]" 1
18 1 9 VAL H 1 33 LEU H . . 5.500 4.593 3.121 5.500 0.000 9 0 "[ . 1 . 2]" 1
19 1 9 VAL H 1 61 LEU H . . 5.500 5.456 4.290 5.538 0.038 14 0 "[ . 1 . 2]" 1
20 1 10 LEU H 1 11 ALA H . . 5.000 4.487 4.367 4.575 . 0 0 "[ . 1 . 2]" 1
21 1 10 LEU H 1 12 LEU H . . 6.500 6.145 5.753 6.500 0.000 19 0 "[ . 1 . 2]" 1
22 1 10 LEU H 1 31 LEU H . . 6.000 5.080 4.391 5.904 . 0 0 "[ . 1 . 2]" 1
23 1 10 LEU H 1 59 LYS H . . 5.000 2.941 2.119 3.556 . 0 0 "[ . 1 . 2]" 1
24 1 10 LEU H 1 60 LYS H . . 5.000 4.863 4.288 5.039 0.039 11 0 "[ . 1 . 2]" 1
25 1 10 LEU H 1 61 LEU H . . 5.500 4.952 4.225 5.540 0.040 18 0 "[ . 1 . 2]" 1
26 1 11 ALA H 1 12 LEU H . . 5.000 4.496 4.393 4.534 . 0 0 "[ . 1 . 2]" 1
27 1 11 ALA H 1 13 TYR H . . 6.000 5.955 5.882 6.050 0.050 16 0 "[ . 1 . 2]" 1
28 1 11 ALA H 1 28 GLY H . . 5.000 3.668 3.036 4.444 . 0 0 "[ . 1 . 2]" 1
29 1 11 ALA H 1 29 ASP H . . 6.000 4.027 3.347 4.780 . 0 0 "[ . 1 . 2]" 1
30 1 11 ALA H 1 30 ILE H . . 6.000 5.241 4.635 6.004 0.004 19 0 "[ . 1 . 2]" 1
31 1 11 ALA H 1 31 LEU H . . 6.000 4.735 3.923 5.667 . 0 0 "[ . 1 . 2]" 1
32 1 11 ALA H 1 59 LYS H . . 6.000 5.567 5.000 6.001 0.001 17 0 "[ . 1 . 2]" 1
33 1 12 LEU H 1 13 TYR H . . 5.000 2.279 2.147 2.330 . 0 0 "[ . 1 . 2]" 1
34 1 12 LEU H 1 28 GLY H . . 6.000 4.798 4.507 5.234 . 0 0 "[ . 1 . 2]" 1
35 1 12 LEU H 1 58 VAL H . . 6.000 5.652 4.755 6.003 0.003 19 0 "[ . 1 . 2]" 1
36 1 12 LEU H 1 59 LYS H . . 5.000 4.786 4.077 5.003 0.003 18 0 "[ . 1 . 2]" 1
37 1 13 TYR H 1 14 ASP H . . 5.000 3.528 1.884 4.289 . 0 0 "[ . 1 . 2]" 1
38 1 13 TYR H 1 27 LYS H . . 5.200 5.202 5.067 5.245 0.045 16 0 "[ . 1 . 2]" 1
39 1 13 TYR H 1 28 GLY H . . 5.000 4.946 4.658 5.026 0.026 16 0 "[ . 1 . 2]" 1
40 1 14 ASP H 1 15 TYR H . . 5.000 4.152 2.974 4.640 . 0 0 "[ . 1 . 2]" 1
41 1 14 ASP H 1 27 LYS H . . 5.000 3.235 2.545 4.910 . 0 0 "[ . 1 . 2]" 1
42 1 14 ASP H 1 28 GLY H . . 5.800 5.628 4.217 5.844 0.044 18 0 "[ . 1 . 2]" 1
43 1 15 TYR H 1 16 GLN H . . 5.000 4.049 1.961 4.602 . 0 0 "[ . 1 . 2]" 1
44 1 15 TYR H 1 25 MET H . . 5.000 2.930 2.241 4.377 . 0 0 "[ . 1 . 2]" 1
45 1 15 TYR H 1 26 LYS H . . 5.000 4.740 4.202 5.047 0.047 16 0 "[ . 1 . 2]" 1
46 1 15 TYR H 1 27 LYS H . . 5.000 4.620 3.948 5.032 0.032 11 0 "[ . 1 . 2]" 1
47 1 16 GLN H 1 17 GLU H . . 5.000 4.401 4.102 4.618 . 0 0 "[ . 1 . 2]" 1
48 1 16 GLN H 1 24 THR H . . 6.400 6.303 4.759 6.540 0.140 11 0 "[ . 1 . 2]" 1
49 1 16 GLN H 1 25 MET H . . 5.300 4.270 2.430 5.434 0.134 15 0 "[ . 1 . 2]" 1
50 1 17 GLU H 1 18 LYS H . . 5.000 3.716 1.890 4.648 . 0 0 "[ . 1 . 2]" 1
51 1 17 GLU H 1 19 SER H . . 5.500 5.206 4.109 5.548 0.048 15 0 "[ . 1 . 2]" 1
52 1 17 GLU H 1 24 THR H . . 5.000 4.710 3.864 5.070 0.070 19 0 "[ . 1 . 2]" 1
53 1 17 GLU H 1 25 MET H . . 6.000 5.497 4.614 6.087 0.087 13 0 "[ . 1 . 2]" 1
54 1 18 LYS H 1 19 SER H . . 5.000 2.471 1.897 3.203 . 0 0 "[ . 1 . 2]" 1
55 1 18 LYS H 1 22 GLU H . . 5.800 5.405 4.549 5.880 0.080 8 0 "[ . 1 . 2]" 1
56 1 18 LYS H 1 23 VAL H . . 5.500 5.163 3.683 5.517 0.017 15 0 "[ . 1 . 2]" 1
57 1 19 SER H 1 22 GLU H . . 5.000 4.043 3.574 4.528 . 0 0 "[ . 1 . 2]" 1
58 1 19 SER H 1 23 VAL H . . 6.000 5.518 4.106 6.074 0.074 19 0 "[ . 1 . 2]" 1
59 1 21 ARG H 1 22 GLU H . . 5.000 2.246 2.049 2.483 . 0 0 "[ . 1 . 2]" 1
60 1 22 GLU H 1 23 VAL H . . 5.000 4.286 3.186 4.607 . 0 0 "[ . 1 . 2]" 1
61 1 22 GLU H 1 52 PHE H . . 6.000 5.567 4.393 6.020 0.020 15 0 "[ . 1 . 2]" 1
62 1 23 VAL H 1 52 PHE H . . 5.500 5.132 2.811 5.504 0.004 8 0 "[ . 1 . 2]" 1
63 1 24 THR H 1 25 MET H . . 5.000 4.416 3.914 4.582 . 0 0 "[ . 1 . 2]" 1
64 1 25 MET H 1 26 LYS H . . 5.000 4.421 4.311 4.529 . 0 0 "[ . 1 . 2]" 1
65 1 26 LYS H 1 27 LYS H . . 5.000 4.416 4.140 4.579 . 0 0 "[ . 1 . 2]" 1
66 1 26 LYS H 1 29 ASP H . . 6.000 4.574 4.164 5.008 . 0 0 "[ . 1 . 2]" 1
67 1 27 LYS H 1 28 GLY H . . 5.000 4.579 4.475 4.622 . 0 0 "[ . 1 . 2]" 1
68 1 27 LYS H 1 29 ASP H . . 5.500 4.602 4.355 4.994 . 0 0 "[ . 1 . 2]" 1
69 1 28 GLY H 1 29 ASP H . . 5.000 2.680 2.436 2.763 . 0 0 "[ . 1 . 2]" 1
70 1 29 ASP H 1 30 ILE H . . 5.000 4.615 4.590 4.638 . 0 0 "[ . 1 . 2]" 1
71 1 30 ILE H 1 31 LEU H . . 5.000 4.412 4.231 4.483 . 0 0 "[ . 1 . 2]" 1
72 1 31 LEU H 1 32 THR H . . 5.000 4.397 4.143 4.525 . 0 0 "[ . 1 . 2]" 1
73 1 32 THR H 1 33 LEU H . . 5.000 4.448 4.271 4.588 . 0 0 "[ . 1 . 2]" 1
74 1 32 THR H 1 45 GLU H . . 6.500 4.923 3.696 5.955 . 0 0 "[ . 1 . 2]" 1
75 1 33 LEU H 1 45 GLU H . . 5.500 5.438 5.145 5.512 0.012 20 0 "[ . 1 . 2]" 1
76 1 34 LEU H 1 35 ASN H . . 5.000 2.306 2.056 2.607 . 0 0 "[ . 1 . 2]" 1
77 1 34 LEU H 1 43 LYS H . . 6.000 5.480 4.725 5.997 . 0 0 "[ . 1 . 2]" 1
78 1 34 LEU H 1 44 VAL H . . 5.000 4.958 4.670 5.003 0.003 19 0 "[ . 1 . 2]" 1
79 1 34 LEU H 1 45 GLU H . . 5.000 3.473 2.789 4.277 . 0 0 "[ . 1 . 2]" 1
80 1 35 ASN H 1 36 SER H . . 5.000 4.213 3.954 4.486 . 0 0 "[ . 1 . 2]" 1
81 1 35 ASN H 1 37 THR H . . 6.500 6.016 4.770 6.502 0.002 20 0 "[ . 1 . 2]" 1
82 1 35 ASN H 1 43 LYS H . . 5.500 4.615 4.044 5.455 . 0 0 "[ . 1 . 2]" 1
83 1 35 ASN H 1 44 VAL H . . 6.500 5.606 5.143 6.193 . 0 0 "[ . 1 . 2]" 1
84 1 36 SER H 1 37 THR H . . 5.000 3.680 1.899 4.567 . 0 0 "[ . 1 . 2]" 1
85 1 36 SER H 1 38 ASN H . . 6.000 5.822 4.758 6.057 0.057 18 0 "[ . 1 . 2]" 1
86 1 37 THR H 1 38 ASN H . . 5.000 2.548 1.900 4.502 . 0 0 "[ . 1 . 2]" 1
87 1 38 ASN H 1 39 LYS H . . 5.000 4.271 2.667 4.627 . 0 0 "[ . 1 . 2]" 1
88 1 38 ASN H 1 41 TRP H . . 5.500 4.692 3.326 5.516 0.016 18 0 "[ . 1 . 2]" 1
89 1 39 LYS H 1 40 ASP H . . 5.000 2.446 2.322 2.682 . 0 0 "[ . 1 . 2]" 1
90 1 39 LYS H 1 41 TRP H . . 5.500 3.654 3.432 4.152 . 0 0 "[ . 1 . 2]" 1
91 1 40 ASP H 1 41 TRP H . . 5.000 2.373 2.099 2.524 . 0 0 "[ . 1 . 2]" 1
92 1 41 TRP H 1 42 TRP H . . 5.000 4.274 3.972 4.466 . 0 0 "[ . 1 . 2]" 1
93 1 41 TRP H 1 55 ALA H . . 6.500 6.277 4.968 6.505 0.005 19 0 "[ . 1 . 2]" 1
94 1 42 TRP H 1 43 LYS H . . 5.000 4.465 4.332 4.553 . 0 0 "[ . 1 . 2]" 1
95 1 42 TRP H 1 53 VAL H . . 5.500 4.518 3.120 5.525 0.025 20 0 "[ . 1 . 2]" 1
96 1 42 TRP H 1 55 ALA H . . 6.000 4.956 3.348 6.012 0.012 20 0 "[ . 1 . 2]" 1
97 1 43 LYS H 1 44 VAL H . . 5.000 4.241 4.035 4.512 . 0 0 "[ . 1 . 2]" 1
98 1 43 LYS H 1 53 VAL H . . 6.000 5.708 3.747 6.047 0.047 20 0 "[ . 1 . 2]" 1
99 1 44 VAL H 1 45 GLU H . . 5.000 4.454 4.375 4.520 . 0 0 "[ . 1 . 2]" 1
100 1 44 VAL H 1 51 GLY H . . 5.000 3.932 2.545 5.004 0.004 12 0 "[ . 1 . 2]" 1
101 1 45 GLU H 1 46 VAL H . . 5.000 4.331 4.241 4.427 . 0 0 "[ . 1 . 2]" 1
102 1 46 VAL H 1 47 ASN H . . 5.000 4.040 3.756 4.385 . 0 0 "[ . 1 . 2]" 1
103 1 46 VAL H 1 48 ASP H . . 5.000 4.192 3.715 4.575 . 0 0 "[ . 1 . 2]" 1
104 1 46 VAL H 1 49 ARG H . . 5.000 2.851 2.517 4.806 . 0 0 "[ . 1 . 2]" 1
105 1 46 VAL H 1 50 GLN H . . 5.500 5.102 4.852 5.568 0.068 12 0 "[ . 1 . 2]" 1
106 1 46 VAL H 1 51 GLY H . . 6.000 5.845 5.083 6.037 0.037 20 0 "[ . 1 . 2]" 1
107 1 47 ASN H 1 48 ASP H . . 5.000 3.407 2.732 3.918 . 0 0 "[ . 1 . 2]" 1
108 1 47 ASN H 1 49 ARG H . . 5.000 4.379 3.951 5.018 0.018 12 0 "[ . 1 . 2]" 1
109 1 48 ASP H 1 49 ARG H . . 5.000 2.348 1.892 2.839 . 0 0 "[ . 1 . 2]" 1
110 1 49 ARG H 1 50 GLN H . . 5.000 4.462 4.372 4.518 . 0 0 "[ . 1 . 2]" 1
111 1 50 GLN H 1 51 GLY H . . 5.000 4.404 4.267 4.490 . 0 0 "[ . 1 . 2]" 1
112 1 51 GLY H 1 52 PHE H . . 5.000 4.248 3.697 4.559 . 0 0 "[ . 1 . 2]" 1
113 1 52 PHE H 1 53 VAL H . . 5.000 4.171 2.602 4.557 . 0 0 "[ . 1 . 2]" 1
114 1 55 ALA H 1 56 ALA H . . 5.000 2.670 2.626 2.778 . 0 0 "[ . 1 . 2]" 1
115 1 55 ALA H 1 57 TYR H . . 6.000 4.085 3.973 4.240 . 0 0 "[ . 1 . 2]" 1
116 1 56 ALA H 1 57 TYR H . . 5.000 2.570 2.453 2.686 . 0 0 "[ . 1 . 2]" 1
117 1 56 ALA H 1 58 VAL H . . 6.000 4.220 3.893 4.548 . 0 0 "[ . 1 . 2]" 1
118 1 57 TYR H 1 58 VAL H . . 5.000 2.476 2.172 2.688 . 0 0 "[ . 1 . 2]" 1
119 1 58 VAL H 1 59 LYS H . . 5.000 4.422 4.377 4.501 . 0 0 "[ . 1 . 2]" 1
120 1 59 LYS H 1 60 LYS H . . 5.000 4.258 4.070 4.545 . 0 0 "[ . 1 . 2]" 1
121 1 60 LYS H 1 61 LEU H . . 5.000 4.566 4.494 4.637 . 0 0 "[ . 1 . 2]" 1
122 1 60 LYS H 1 62 ASP H . . 5.000 4.933 4.768 5.006 0.006 9 0 "[ . 1 . 2]" 1
123 1 61 LEU H 1 62 ASP H . . 5.000 2.791 2.609 3.769 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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