NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633511 |
6ak0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ak0
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 209
_Distance_constraint_stats_list.Viol_count 247
_Distance_constraint_stats_list.Viol_total 156.640
_Distance_constraint_stats_list.Viol_max 0.166
_Distance_constraint_stats_list.Viol_rms 0.0162
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0423
_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 CYS 0.009 0.006 13 0 "[ . 1 .]"
1 2 LEU 2.044 0.145 5 0 "[ . 1 .]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 4 VAL 1.219 0.078 15 0 "[ . 1 .]"
1 5 GLY 0.522 0.078 15 0 "[ . 1 .]"
1 6 SER 0.282 0.037 14 0 "[ . 1 .]"
1 7 CYS 0.244 0.026 5 0 "[ . 1 .]"
1 8 VAL 2.465 0.166 12 0 "[ . 1 .]"
1 9 ASP 3.217 0.166 12 0 "[ . 1 .]"
1 10 PHE 0.195 0.016 1 0 "[ . 1 .]"
1 11 ALA 1.039 0.090 12 0 "[ . 1 .]"
1 12 GLY 0.902 0.090 12 0 "[ . 1 .]"
1 13 CYS 0.002 0.002 7 0 "[ . 1 .]"
1 14 GLY 0.130 0.015 4 0 "[ . 1 .]"
1 15 TYR 0.265 0.032 11 0 "[ . 1 .]"
1 16 ALA 2.705 0.143 6 0 "[ . 1 .]"
1 17 VAL 1.768 0.145 5 0 "[ . 1 .]"
1 18 VAL 2.380 0.143 6 0 "[ . 1 .]"
1 19 CYS 0.972 0.094 3 0 "[ . 1 .]"
1 20 PHE 0.374 0.051 13 0 "[ . 1 .]"
1 21 DTR 0.022 0.022 4 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 CYS HA 1 2 LEU H 2.000 . 2.900 2.199 2.181 2.251 . 0 0 "[ . 1 .]" 1
2 1 1 CYS HA 1 14 GLY H 2.000 . 3.500 3.220 2.939 3.506 0.006 13 0 "[ . 1 .]" 1
3 1 1 CYS HA 1 14 GLY QA 2.000 . 6.000 4.566 4.372 4.903 . 0 0 "[ . 1 .]" 1
4 1 1 CYS HA 1 15 TYR H 2.000 . 5.000 2.395 2.188 2.927 . 0 0 "[ . 1 .]" 1
5 1 1 CYS HA 1 15 TYR QB 2.000 . 6.000 3.221 2.971 4.088 . 0 0 "[ . 1 .]" 1
6 1 1 CYS QB 1 13 CYS H 2.000 . 6.000 2.757 2.271 4.263 . 0 0 "[ . 1 .]" 1
7 1 2 LEU H 1 2 LEU QB 2.000 . 3.900 2.839 2.742 3.331 . 0 0 "[ . 1 .]" 1
8 1 2 LEU H 1 2 LEU QD 2.000 . 7.400 3.615 2.677 3.767 . 0 0 "[ . 1 .]" 1
9 1 2 LEU H 1 2 LEU HG 2.000 . 3.500 3.235 2.408 3.424 . 0 0 "[ . 1 .]" 1
10 1 2 LEU H 1 3 GLY H 2.000 . 5.000 4.402 4.398 4.411 . 0 0 "[ . 1 .]" 1
11 1 2 LEU H 1 4 VAL H 2.000 . 5.000 4.186 4.071 4.361 . 0 0 "[ . 1 .]" 1
12 1 2 LEU H 1 9 ASP H 2.000 . 5.000 4.907 4.689 5.024 0.024 9 0 "[ . 1 .]" 1
13 1 2 LEU H 1 9 ASP QB 2.000 . 6.000 4.751 4.563 4.813 . 0 0 "[ . 1 .]" 1
14 1 2 LEU H 1 14 GLY H 2.000 . 5.000 4.924 4.589 5.008 0.008 8 0 "[ . 1 .]" 1
15 1 2 LEU H 1 15 TYR H 2.000 . 3.500 3.249 3.077 3.379 . 0 0 "[ . 1 .]" 1
16 1 2 LEU H 1 15 TYR QB 2.000 . 6.000 2.060 1.871 2.714 . 0 0 "[ . 1 .]" 1
17 1 2 LEU H 1 15 TYR QD 2.000 . 7.400 3.966 3.470 4.748 . 0 0 "[ . 1 .]" 1
18 1 2 LEU H 1 16 ALA MB 2.000 . 7.500 4.740 4.499 4.977 . 0 0 "[ . 1 .]" 1
19 1 2 LEU HA 1 3 GLY H 2.000 . 2.900 2.491 2.433 2.522 . 0 0 "[ . 1 .]" 1
20 1 2 LEU HA 1 4 VAL H 2.000 . 4.000 4.047 4.028 4.062 0.062 11 0 "[ . 1 .]" 1
21 1 2 LEU QB 1 3 GLY H 2.000 . 3.900 2.212 2.152 2.299 . 0 0 "[ . 1 .]" 1
22 1 2 LEU QB 1 4 VAL H 2.000 . 4.500 2.399 2.299 2.485 . 0 0 "[ . 1 .]" 1
23 1 2 LEU QB 1 4 VAL QG 2.000 . 8.400 2.562 2.248 2.700 . 0 0 "[ . 1 .]" 1
24 1 2 LEU QB 1 15 TYR H 2.000 . 7.000 5.377 5.040 6.122 . 0 0 "[ . 1 .]" 1
25 1 2 LEU QB 1 15 TYR QB 2.000 . 7.500 3.354 3.048 4.036 . 0 0 "[ . 1 .]" 1
26 1 2 LEU QB 1 16 ALA HA 2.000 . 4.500 2.991 2.585 4.112 . 0 0 "[ . 1 .]" 1
27 1 2 LEU QB 1 17 VAL H 2.000 . 7.000 3.621 3.389 4.597 . 0 0 "[ . 1 .]" 1
28 1 2 LEU QB 1 17 VAL QG 2.000 . 8.400 2.632 2.293 3.292 . 0 0 "[ . 1 .]" 1
29 1 2 LEU QD 1 3 GLY H 2.000 . 7.400 3.164 2.988 3.468 . 0 0 "[ . 1 .]" 1
30 1 2 LEU QD 1 4 VAL H 2.000 . 7.400 3.692 1.869 3.926 . 0 0 "[ . 1 .]" 1
31 1 2 LEU QD 1 4 VAL QG 2.000 . 9.800 2.859 1.863 3.057 . 0 0 "[ . 1 .]" 1
32 1 2 LEU QD 1 16 ALA H 2.000 . 7.400 4.550 2.919 4.953 . 0 0 "[ . 1 .]" 1
33 1 2 LEU QD 1 16 ALA HA 2.000 . 5.900 2.347 1.811 2.627 . 0 0 "[ . 1 .]" 1
34 1 2 LEU QD 1 17 VAL H 2.000 . 8.400 1.955 1.806 2.214 . 0 0 "[ . 1 .]" 1
35 1 2 LEU QD 1 17 VAL QG 2.000 . 9.800 1.718 1.655 1.813 0.145 5 0 "[ . 1 .]" 1
36 1 2 LEU QD 1 18 VAL H 2.000 . 8.400 3.862 3.547 4.183 . 0 0 "[ . 1 .]" 1
37 1 2 LEU HG 1 3 GLY H 2.000 . 5.000 4.730 4.559 4.856 . 0 0 "[ . 1 .]" 1
38 1 2 LEU HG 1 4 VAL H 2.000 . 6.000 5.024 4.189 5.200 . 0 0 "[ . 1 .]" 1
39 1 2 LEU HG 1 15 TYR H 2.000 . 6.000 5.627 4.669 5.993 . 0 0 "[ . 1 .]" 1
40 1 2 LEU HG 1 16 ALA HA 2.000 . 3.500 3.241 2.282 3.508 0.008 10 0 "[ . 1 .]" 1
41 1 2 LEU HG 1 17 VAL H 2.000 . 5.000 4.182 3.736 4.440 . 0 0 "[ . 1 .]" 1
42 1 3 GLY H 1 4 VAL H 2.000 . 2.900 2.683 2.587 2.796 . 0 0 "[ . 1 .]" 1
43 1 3 GLY H 1 4 VAL QG 2.000 . 7.400 3.740 3.168 4.418 . 0 0 "[ . 1 .]" 1
44 1 3 GLY H 1 15 TYR QB 2.000 . 7.000 4.623 4.452 4.759 . 0 0 "[ . 1 .]" 1
45 1 3 GLY H 1 15 TYR QD 2.000 . 7.400 6.135 5.825 6.374 . 0 0 "[ . 1 .]" 1
46 1 3 GLY QA 1 4 VAL H 2.000 . 4.500 2.908 2.850 2.934 . 0 0 "[ . 1 .]" 1
47 1 3 GLY QA 1 15 TYR QD 2.000 . 6.900 4.504 3.664 4.933 . 0 0 "[ . 1 .]" 1
48 1 3 GLY QA 1 15 TYR QE 2.000 . 7.400 5.576 5.096 5.895 . 0 0 "[ . 1 .]" 1
49 1 4 VAL H 1 4 VAL HB 2.000 . 2.900 2.618 2.451 2.797 . 0 0 "[ . 1 .]" 1
50 1 4 VAL H 1 4 VAL QG 2.000 . 5.300 2.343 2.227 2.504 . 0 0 "[ . 1 .]" 1
51 1 4 VAL H 1 5 GLY H 2.000 . 5.000 4.503 4.332 4.591 . 0 0 "[ . 1 .]" 1
52 1 4 VAL H 1 15 TYR QB 2.000 . 4.500 3.259 2.733 3.608 . 0 0 "[ . 1 .]" 1
53 1 4 VAL H 1 15 TYR QD 2.000 . 7.400 4.915 4.175 5.418 . 0 0 "[ . 1 .]" 1
54 1 4 VAL H 1 15 TYR QE 2.000 . 8.400 6.550 5.964 7.110 . 0 0 "[ . 1 .]" 1
55 1 4 VAL HA 1 5 GLY H 2.000 . 2.900 2.567 2.390 2.889 . 0 0 "[ . 1 .]" 1
56 1 4 VAL HB 1 5 GLY H 2.000 . 3.500 3.440 3.227 3.538 0.038 11 0 "[ . 1 .]" 1
57 1 4 VAL QG 1 5 GLY H 2.000 . 5.300 1.830 1.722 1.892 0.078 15 0 "[ . 1 .]" 1
58 1 4 VAL QG 1 15 TYR QD 2.000 . 9.800 4.489 3.160 5.475 . 0 0 "[ . 1 .]" 1
59 1 5 GLY H 1 6 SER H 2.000 . 3.500 2.512 1.985 3.111 . 0 0 "[ . 1 .]" 1
60 1 5 GLY H 1 15 TYR QB 2.000 . 6.000 5.021 4.757 5.098 . 0 0 "[ . 1 .]" 1
61 1 5 GLY H 1 15 TYR QD 2.000 . 7.400 4.902 4.292 5.720 . 0 0 "[ . 1 .]" 1
62 1 5 GLY H 1 17 VAL QG 2.000 . 7.400 4.223 3.873 4.606 . 0 0 "[ . 1 .]" 1
63 1 5 GLY QA 1 6 SER H 2.000 . 3.900 2.742 2.552 2.835 . 0 0 "[ . 1 .]" 1
64 1 5 GLY QA 1 7 CYS H 2.000 . 4.500 3.705 3.573 3.857 . 0 0 "[ . 1 .]" 1
65 1 5 GLY QA 1 15 TYR QB 2.000 . 7.000 3.636 3.363 4.094 . 0 0 "[ . 1 .]" 1
66 1 5 GLY QA 1 15 TYR QD 2.000 . 6.900 2.408 1.982 3.035 . 0 0 "[ . 1 .]" 1
67 1 5 GLY QA 1 15 TYR QE 2.000 . 7.400 3.314 2.369 4.487 . 0 0 "[ . 1 .]" 1
68 1 5 GLY QA 1 16 ALA H 2.000 . 6.000 4.427 4.076 4.730 . 0 0 "[ . 1 .]" 1
69 1 6 SER H 1 6 SER QB 2.000 . 3.900 2.555 2.259 3.051 . 0 0 "[ . 1 .]" 1
70 1 6 SER H 1 7 CYS H 2.000 . 2.900 2.157 1.990 2.265 . 0 0 "[ . 1 .]" 1
71 1 6 SER H 1 17 VAL HA 2.000 . 3.500 3.517 3.498 3.537 0.037 14 0 "[ . 1 .]" 1
72 1 6 SER H 1 17 VAL QG 2.000 . 8.400 3.883 3.641 4.171 . 0 0 "[ . 1 .]" 1
73 1 6 SER HA 1 7 CYS H 2.000 . 3.500 3.494 3.474 3.516 0.016 5 0 "[ . 1 .]" 1
74 1 6 SER QB 1 7 CYS H 2.000 . 4.500 2.920 2.559 3.457 . 0 0 "[ . 1 .]" 1
75 1 7 CYS H 1 7 CYS QB 2.000 . 3.900 2.753 2.690 3.019 . 0 0 "[ . 1 .]" 1
76 1 7 CYS H 1 8 VAL H 2.000 . 5.000 4.273 4.234 4.362 . 0 0 "[ . 1 .]" 1
77 1 7 CYS H 1 8 VAL QG 2.000 . 8.400 4.340 4.226 4.480 . 0 0 "[ . 1 .]" 1
78 1 7 CYS H 1 15 TYR HA 2.000 . 6.000 4.568 4.429 4.766 . 0 0 "[ . 1 .]" 1
79 1 7 CYS H 1 15 TYR QB 2.000 . 7.000 5.054 4.803 5.234 . 0 0 "[ . 1 .]" 1
80 1 7 CYS H 1 15 TYR QD 2.000 . 7.400 4.710 3.847 5.400 . 0 0 "[ . 1 .]" 1
81 1 7 CYS H 1 16 ALA H 2.000 . 3.500 3.141 3.034 3.224 . 0 0 "[ . 1 .]" 1
82 1 7 CYS H 1 16 ALA HA 2.000 . 6.000 4.998 4.880 5.098 . 0 0 "[ . 1 .]" 1
83 1 7 CYS H 1 17 VAL HA 2.000 . 4.000 3.525 3.313 3.789 . 0 0 "[ . 1 .]" 1
84 1 7 CYS HA 1 8 VAL H 2.000 . 2.900 2.821 2.643 2.887 . 0 0 "[ . 1 .]" 1
85 1 7 CYS HA 1 8 VAL HA 2.000 . 6.000 4.516 4.447 4.575 . 0 0 "[ . 1 .]" 1
86 1 7 CYS HA 1 8 VAL HB 2.000 . 5.000 5.006 4.873 5.026 0.026 5 0 "[ . 1 .]" 1
87 1 7 CYS HA 1 8 VAL QG 2.000 . 7.400 3.159 3.021 3.275 . 0 0 "[ . 1 .]" 1
88 1 7 CYS HA 1 15 TYR QD 2.000 . 8.400 5.928 4.926 6.615 . 0 0 "[ . 1 .]" 1
89 1 7 CYS HA 1 16 ALA H 2.000 . 6.000 4.429 4.374 4.511 . 0 0 "[ . 1 .]" 1
90 1 7 CYS HA 1 16 ALA MB 2.000 . 6.500 4.453 4.289 4.635 . 0 0 "[ . 1 .]" 1
91 1 7 CYS QB 1 8 VAL H 2.000 . 3.900 2.138 1.850 3.000 . 0 0 "[ . 1 .]" 1
92 1 7 CYS QB 1 16 ALA H 2.000 . 6.000 3.635 3.435 3.844 . 0 0 "[ . 1 .]" 1
93 1 7 CYS QB 1 16 ALA MB 2.000 . 6.000 2.346 2.196 2.599 . 0 0 "[ . 1 .]" 1
94 1 7 CYS QB 1 19 CYS H 2.000 . 6.000 4.234 3.794 4.620 . 0 0 "[ . 1 .]" 1
95 1 7 CYS QB 1 19 CYS QB 2.000 . 6.000 3.542 1.816 3.997 . 0 0 "[ . 1 .]" 1
96 1 8 VAL H 1 8 VAL HB 2.000 . 2.900 2.887 2.782 2.924 0.024 12 0 "[ . 1 .]" 1
97 1 8 VAL H 1 8 VAL QG 2.000 . 5.300 2.680 2.524 2.813 . 0 0 "[ . 1 .]" 1
98 1 8 VAL H 1 9 ASP H 2.000 . 5.000 4.391 4.332 4.465 . 0 0 "[ . 1 .]" 1
99 1 8 VAL H 1 15 TYR HA 2.000 . 6.000 4.879 4.789 4.987 . 0 0 "[ . 1 .]" 1
100 1 8 VAL H 1 15 TYR QD 2.000 . 8.400 6.356 5.434 6.977 . 0 0 "[ . 1 .]" 1
101 1 8 VAL H 1 16 ALA MB 2.000 . 5.500 2.746 2.559 3.032 . 0 0 "[ . 1 .]" 1
102 1 8 VAL H 1 19 CYS QB 2.000 . 7.000 4.867 3.157 6.087 . 0 0 "[ . 1 .]" 1
103 1 8 VAL HA 1 9 ASP H 2.000 . 2.900 2.217 2.196 2.244 . 0 0 "[ . 1 .]" 1
104 1 8 VAL HA 1 9 ASP QB 2.000 . 6.000 4.445 4.362 4.505 . 0 0 "[ . 1 .]" 1
105 1 8 VAL HA 1 15 TYR H 2.000 . 5.000 3.514 3.449 3.641 . 0 0 "[ . 1 .]" 1
106 1 8 VAL HA 1 15 TYR HA 2.000 . 2.500 2.270 2.206 2.330 . 0 0 "[ . 1 .]" 1
107 1 8 VAL HA 1 16 ALA H 2.000 . 3.000 2.112 1.994 2.165 . 0 0 "[ . 1 .]" 1
108 1 8 VAL HA 1 16 ALA MB 2.000 . 5.000 2.755 2.670 2.820 . 0 0 "[ . 1 .]" 1
109 1 8 VAL HA 1 17 VAL H 2.000 . 6.000 5.975 5.853 6.024 0.024 10 0 "[ . 1 .]" 1
110 1 8 VAL HB 1 9 ASP H 2.000 . 3.500 3.630 3.609 3.666 0.166 12 0 "[ . 1 .]" 1
111 1 8 VAL HB 1 15 TYR HA 2.000 . 5.000 4.957 4.805 5.020 0.020 14 0 "[ . 1 .]" 1
112 1 8 VAL QG 1 9 ASP H 2.000 . 5.900 1.816 1.777 1.873 0.023 10 0 "[ . 1 .]" 1
113 1 8 VAL QG 1 9 ASP HA 2.000 . 7.400 3.874 3.757 3.905 . 0 0 "[ . 1 .]" 1
114 1 8 VAL QG 1 10 PHE HA 2.000 . 5.900 2.758 2.688 2.800 . 0 0 "[ . 1 .]" 1
115 1 8 VAL QG 1 11 ALA H 2.000 . 6.400 3.879 3.853 3.945 . 0 0 "[ . 1 .]" 1
116 1 8 VAL QG 1 12 GLY H 2.000 . 7.400 4.888 4.863 4.938 . 0 0 "[ . 1 .]" 1
117 1 8 VAL QG 1 13 CYS H 2.000 . 8.400 5.113 4.796 5.225 . 0 0 "[ . 1 .]" 1
118 1 8 VAL QG 1 15 TYR HA 2.000 . 5.900 2.790 2.585 2.875 . 0 0 "[ . 1 .]" 1
119 1 8 VAL QG 1 15 TYR QD 2.000 . 8.300 3.699 3.004 4.018 . 0 0 "[ . 1 .]" 1
120 1 8 VAL QG 1 15 TYR QE 2.000 . 8.300 4.404 3.856 4.688 . 0 0 "[ . 1 .]" 1
121 1 8 VAL QG 1 16 ALA H 2.000 . 7.400 3.346 3.213 3.433 . 0 0 "[ . 1 .]" 1
122 1 9 ASP H 1 9 ASP QB 2.000 . 6.000 2.972 2.936 2.994 . 0 0 "[ . 1 .]" 1
123 1 9 ASP H 1 10 PHE H 2.000 . 3.500 2.053 1.969 2.119 . 0 0 "[ . 1 .]" 1
124 1 9 ASP H 1 14 GLY H 2.000 . 4.000 3.964 3.871 4.010 0.010 11 0 "[ . 1 .]" 1
125 1 9 ASP H 1 15 TYR HA 2.000 . 3.500 3.512 3.495 3.532 0.032 11 0 "[ . 1 .]" 1
126 1 9 ASP H 1 15 TYR QB 2.000 . 6.000 4.582 4.540 4.654 . 0 0 "[ . 1 .]" 1
127 1 9 ASP H 1 16 ALA H 2.000 . 3.500 3.566 3.538 3.589 0.089 9 0 "[ . 1 .]" 1
128 1 9 ASP H 1 16 ALA HA 2.000 . 5.000 4.251 4.115 4.339 . 0 0 "[ . 1 .]" 1
129 1 9 ASP HA 1 10 PHE H 2.000 . 5.000 3.405 3.357 3.440 . 0 0 "[ . 1 .]" 1
130 1 9 ASP HA 1 16 ALA MB 2.000 . 5.000 2.432 2.364 2.616 . 0 0 "[ . 1 .]" 1
131 1 9 ASP QB 1 11 ALA MB 2.000 . 7.500 2.678 2.460 2.891 . 0 0 "[ . 1 .]" 1
132 1 10 PHE H 1 10 PHE QB 2.000 . 4.500 3.187 2.851 3.444 . 0 0 "[ . 1 .]" 1
133 1 10 PHE H 1 11 ALA H 2.000 . 5.000 2.694 2.617 2.801 . 0 0 "[ . 1 .]" 1
134 1 10 PHE H 1 14 GLY H 2.000 . 3.500 3.477 3.277 3.515 0.015 4 0 "[ . 1 .]" 1
135 1 10 PHE H 1 15 TYR QB 2.000 . 7.000 5.868 5.680 5.947 . 0 0 "[ . 1 .]" 1
136 1 10 PHE HA 1 11 ALA H 2.000 . 2.900 2.905 2.849 2.916 0.016 1 0 "[ . 1 .]" 1
137 1 10 PHE HA 1 11 ALA HA 2.000 . 6.000 4.542 4.495 4.552 . 0 0 "[ . 1 .]" 1
138 1 10 PHE HA 1 11 ALA MB 2.000 . 6.500 4.650 4.618 4.668 . 0 0 "[ . 1 .]" 1
139 1 10 PHE QB 1 11 ALA H 2.000 . 4.500 3.805 3.778 3.855 . 0 0 "[ . 1 .]" 1
140 1 10 PHE QB 1 13 CYS H 2.000 . 7.000 6.221 5.860 6.302 . 0 0 "[ . 1 .]" 1
141 1 10 PHE QD 1 11 ALA H 2.000 . 7.400 4.791 4.549 4.924 . 0 0 "[ . 1 .]" 1
142 1 10 PHE QD 1 12 GLY H 2.000 . 7.400 5.061 4.192 5.648 . 0 0 "[ . 1 .]" 1
143 1 11 ALA H 1 11 ALA MB 2.000 . 4.400 2.267 2.203 2.359 . 0 0 "[ . 1 .]" 1
144 1 11 ALA H 1 13 CYS H 2.000 . 5.000 3.273 2.925 3.404 . 0 0 "[ . 1 .]" 1
145 1 11 ALA H 1 14 GLY H 2.000 . 5.000 3.027 2.885 3.407 . 0 0 "[ . 1 .]" 1
146 1 11 ALA HA 1 12 GLY H 2.000 . 2.900 2.960 2.942 2.990 0.090 12 0 "[ . 1 .]" 1
147 1 11 ALA HA 1 13 CYS H 2.000 . 6.000 4.475 4.417 4.535 . 0 0 "[ . 1 .]" 1
148 1 11 ALA MB 1 12 GLY H 2.000 . 5.000 3.595 3.576 3.609 . 0 0 "[ . 1 .]" 1
149 1 11 ALA MB 1 13 CYS H 2.000 . 7.500 3.341 3.184 3.595 . 0 0 "[ . 1 .]" 1
150 1 11 ALA MB 1 14 GLY H 2.000 . 6.500 4.142 3.933 4.494 . 0 0 "[ . 1 .]" 1
151 1 12 GLY H 1 13 CYS H 2.000 . 2.900 2.773 2.387 2.902 0.002 7 0 "[ . 1 .]" 1
152 1 12 GLY QA 1 13 CYS H 2.000 . 6.000 2.801 2.756 2.913 . 0 0 "[ . 1 .]" 1
153 1 13 CYS H 1 13 CYS QB 2.000 . 3.900 2.576 2.391 2.726 . 0 0 "[ . 1 .]" 1
154 1 13 CYS H 1 14 GLY H 2.000 . 2.900 2.344 1.957 2.760 . 0 0 "[ . 1 .]" 1
155 1 13 CYS HA 1 14 GLY H 2.000 . 5.000 3.540 3.493 3.582 . 0 0 "[ . 1 .]" 1
156 1 13 CYS QB 1 14 GLY H 2.000 . 3.900 2.450 2.111 2.772 . 0 0 "[ . 1 .]" 1
157 1 14 GLY H 1 15 TYR H 2.000 . 5.000 2.360 2.012 2.534 . 0 0 "[ . 1 .]" 1
158 1 14 GLY QA 1 15 TYR H 2.000 . 4.500 2.765 2.720 2.857 . 0 0 "[ . 1 .]" 1
159 1 14 GLY QA 1 15 TYR HA 2.000 . 6.000 3.979 3.971 3.992 . 0 0 "[ . 1 .]" 1
160 1 14 GLY QA 1 15 TYR QD 2.000 . 6.900 4.003 3.341 4.505 . 0 0 "[ . 1 .]" 1
161 1 14 GLY QA 1 15 TYR QE 2.000 . 8.400 4.519 3.824 5.340 . 0 0 "[ . 1 .]" 1
162 1 15 TYR H 1 15 TYR QB 2.000 . 4.500 2.798 2.706 2.905 . 0 0 "[ . 1 .]" 1
163 1 15 TYR H 1 15 TYR QD 2.000 . 7.400 3.634 2.981 4.193 . 0 0 "[ . 1 .]" 1
164 1 15 TYR H 1 16 ALA H 2.000 . 5.000 4.127 4.084 4.202 . 0 0 "[ . 1 .]" 1
165 1 15 TYR HA 1 16 ALA H 2.000 . 2.900 2.115 2.103 2.132 . 0 0 "[ . 1 .]" 1
166 1 15 TYR HA 1 16 ALA MB 2.000 . 6.500 3.985 3.946 4.000 . 0 0 "[ . 1 .]" 1
167 1 15 TYR QB 1 16 ALA H 2.000 . 3.900 3.232 3.126 3.332 . 0 0 "[ . 1 .]" 1
168 1 15 TYR QB 1 16 ALA HA 2.000 . 6.000 4.103 4.014 4.171 . 0 0 "[ . 1 .]" 1
169 1 15 TYR QD 1 16 ALA H 2.000 . 5.900 3.784 2.926 4.387 . 0 0 "[ . 1 .]" 1
170 1 16 ALA H 1 16 ALA MB 2.000 . 4.400 2.603 2.509 2.688 . 0 0 "[ . 1 .]" 1
171 1 16 ALA H 1 17 VAL H 2.000 . 5.000 4.364 4.320 4.419 . 0 0 "[ . 1 .]" 1
172 1 16 ALA HA 1 17 VAL H 2.000 . 2.900 2.222 2.191 2.285 . 0 0 "[ . 1 .]" 1
173 1 16 ALA HA 1 17 VAL QG 2.000 . 5.900 3.330 3.186 3.507 . 0 0 "[ . 1 .]" 1
174 1 16 ALA HA 1 18 VAL H 2.000 . 3.500 3.612 3.596 3.643 0.143 6 0 "[ . 1 .]" 1
175 1 16 ALA MB 1 17 VAL H 2.000 . 4.400 2.735 2.575 2.823 . 0 0 "[ . 1 .]" 1
176 1 16 ALA MB 1 18 VAL HB 2.000 . 7.500 4.191 3.462 4.859 . 0 0 "[ . 1 .]" 1
177 1 17 VAL H 1 17 VAL HB 2.000 . 3.500 2.781 2.530 3.548 0.048 6 0 "[ . 1 .]" 1
178 1 17 VAL H 1 17 VAL QG 2.000 . 3.900 2.158 1.849 2.407 . 0 0 "[ . 1 .]" 1
179 1 17 VAL H 1 18 VAL H 2.000 . 2.900 2.351 2.208 2.455 . 0 0 "[ . 1 .]" 1
180 1 17 VAL H 1 18 VAL HA 2.000 . 6.000 4.971 4.889 5.020 . 0 0 "[ . 1 .]" 1
181 1 17 VAL H 1 18 VAL HB 2.000 . 6.000 4.778 4.535 5.096 . 0 0 "[ . 1 .]" 1
182 1 17 VAL HA 1 18 VAL H 2.000 . 3.500 3.267 3.209 3.365 . 0 0 "[ . 1 .]" 1
183 1 17 VAL HB 1 18 VAL H 2.000 . 5.000 3.588 3.243 3.988 . 0 0 "[ . 1 .]" 1
184 1 17 VAL HB 1 18 VAL HB 2.000 . 5.000 4.773 4.257 5.052 0.052 6 0 "[ . 1 .]" 1
185 1 18 VAL H 1 18 VAL HB 2.000 . 3.500 3.105 2.655 3.448 . 0 0 "[ . 1 .]" 1
186 1 18 VAL H 1 18 VAL QG 2.000 . 5.900 2.466 1.875 2.903 . 0 0 "[ . 1 .]" 1
187 1 18 VAL H 1 19 CYS H 2.000 . 5.000 4.430 4.344 4.539 . 0 0 "[ . 1 .]" 1
188 1 18 VAL HA 1 19 CYS H 2.000 . 2.900 2.338 2.220 2.424 . 0 0 "[ . 1 .]" 1
189 1 18 VAL HA 1 19 CYS HA 2.000 . 6.000 4.445 4.371 4.494 . 0 0 "[ . 1 .]" 1
190 1 18 VAL HA 1 19 CYS QB 2.000 . 6.000 4.291 3.795 4.652 . 0 0 "[ . 1 .]" 1
191 1 18 VAL HA 1 20 PHE H 2.000 . 6.000 4.165 3.792 5.038 . 0 0 "[ . 1 .]" 1
192 1 18 VAL HB 1 19 CYS H 2.000 . 3.500 3.524 3.312 3.594 0.094 3 0 "[ . 1 .]" 1
193 1 18 VAL HB 1 20 PHE H 2.000 . 6.000 4.777 3.529 6.003 0.003 15 0 "[ . 1 .]" 1
194 1 18 VAL QG 1 19 CYS H 2.000 . 5.900 1.915 1.846 2.164 . 0 0 "[ . 1 .]" 1
195 1 18 VAL QG 1 20 PHE H 2.000 . 5.900 2.574 1.861 3.472 . 0 0 "[ . 1 .]" 1
196 1 18 VAL QG 1 20 PHE QD 2.000 . 9.800 3.885 2.487 4.862 . 0 0 "[ . 1 .]" 1
197 1 18 VAL QG 1 20 PHE QE 2.000 . 8.400 4.548 3.000 5.614 . 0 0 "[ . 1 .]" 1
198 1 19 CYS H 1 19 CYS QB 2.000 . 4.500 2.743 2.476 3.256 . 0 0 "[ . 1 .]" 1
199 1 19 CYS H 1 20 PHE H 2.000 . 3.500 2.019 1.837 2.729 . 0 0 "[ . 1 .]" 1
200 1 19 CYS H 1 20 PHE QD 2.000 . 7.400 3.963 3.177 5.408 . 0 0 "[ . 1 .]" 1
201 1 19 CYS H 1 21 DTR HA 2.000 . 6.000 5.164 4.053 6.022 0.022 4 0 "[ . 1 .]" 1
202 1 19 CYS HA 1 20 PHE H 2.000 . 3.500 3.456 3.051 3.551 0.051 13 0 "[ . 1 .]" 1
203 1 19 CYS QB 1 20 PHE H 2.000 . 5.000 2.771 1.927 3.944 . 0 0 "[ . 1 .]" 1
204 1 20 PHE H 1 20 PHE QB 2.000 . 3.900 2.955 2.490 3.290 . 0 0 "[ . 1 .]" 1
205 1 20 PHE H 1 20 PHE QD 2.000 . 5.900 2.838 1.997 3.554 . 0 0 "[ . 1 .]" 1
206 1 20 PHE H 1 21 DTR HA 2.000 . 5.000 4.497 3.895 4.947 . 0 0 "[ . 1 .]" 1
207 1 20 PHE QB 1 21 DTR HD1 2.000 . 7.000 3.883 1.988 6.223 . 0 0 "[ . 1 .]" 1
208 1 20 PHE QD 1 21 DTR HA 2.000 . 8.400 4.905 3.318 6.510 . 0 0 "[ . 1 .]" 1
209 1 20 PHE QD 1 21 DTR HE1 2.000 . 8.400 5.316 2.746 7.233 . 0 0 "[ . 1 .]" 1
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