NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372720 |
1dfs   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dfs
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 238
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 28.620
_Distance_constraint_stats_list.Viol_max 1.876
_Distance_constraint_stats_list.Viol_rms 0.2985
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1203
_Distance_constraint_stats_list.Viol_average_violations_only 0.4616
_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 0.005 0.005 1 0 "[ ]"
1 2 SER 0.005 0.005 1 0 "[ ]"
1 3 CYS 0.382 0.382 1 0 "[ ]"
1 4 CYS 0.997 0.644 1 1 [+]
1 5 SER 1.563 1.285 1 1 [+]
1 6 CYS 2.058 0.644 1 1 [+]
1 7 CYS 1.401 0.413 1 0 "[ ]"
1 8 PRO 0.000 0.000 . 0 "[ ]"
1 9 VAL 2.053 1.285 1 1 [+]
1 10 GLY 1.272 0.848 1 1 [+]
1 11 CYS 1.318 0.848 1 1 [+]
1 12 SER 0.643 0.365 1 0 "[ ]"
1 13 LYS 1.831 0.799 1 1 [+]
1 14 CYS 2.512 0.826 1 1 [+]
1 15 ALA 2.887 0.799 1 1 [+]
1 16 GLN 3.398 1.761 1 1 [+]
1 17 GLY 3.794 1.876 1 1 [+]
1 18 CYS 5.505 1.876 1 1 [+]
1 19 VAL 1.300 0.964 1 1 [+]
1 20 CYS 2.636 1.487 1 1 [+]
1 21 LYS 0.750 0.401 1 0 "[ ]"
1 22 GLY 0.519 0.401 1 0 "[ ]"
1 23 ALA 2.106 1.685 1 1 [+]
1 24 ALA 0.377 0.377 1 0 "[ ]"
1 25 ASP 2.248 1.685 1 1 [+]
1 26 LYS 1.872 1.292 1 1 [+]
1 27 CYS 1.892 1.105 1 1 [+]
1 28 THR 1.641 1.292 1 1 [+]
1 29 CYS 1.850 1.105 1 1 [+]
1 30 CYS 1.973 0.455 1 0 "[ ]"
1 31 ALA 1.517 0.455 1 0 "[ ]"
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 1 LYS QG 1.800 . 5.000 2.574 2.574 2.574 . 0 0 "[ ]" 1
2 1 1 LYS HA 1 2 SER H 1.800 . 2.700 2.705 2.705 2.705 0.005 1 0 "[ ]" 1
3 1 1 LYS HA 1 2 SER QB 1.800 . 5.000 4.307 4.307 4.307 . 0 0 "[ ]" 1
4 1 1 LYS HA 1 9 VAL QG 1.800 . 5.500 2.839 2.839 2.839 . 0 0 "[ ]" 1
5 1 1 LYS QB 1 2 SER H 1.800 . 3.300 2.677 2.677 2.677 . 0 0 "[ ]" 1
6 1 1 LYS QG 1 1 LYS N 1.800 . 5.200 3.041 3.041 3.041 . 0 0 "[ ]" 1
7 1 1 LYS N 1 2 SER H 1.800 . 5.200 4.365 4.365 4.365 . 0 0 "[ ]" 1
8 1 1 LYS N 1 9 VAL QG 1.800 . 6.300 4.196 4.196 4.196 . 0 0 "[ ]" 1
9 1 2 SER H 1 2 SER QB 1.800 . 3.300 2.687 2.687 2.687 . 0 0 "[ ]" 1
10 1 2 SER H 1 9 VAL QG 1.800 . 3.800 2.720 2.720 2.720 . 0 0 "[ ]" 1
11 1 2 SER QB 1 3 CYS H 1.800 . 3.300 2.464 2.464 2.464 . 0 0 "[ ]" 1
12 1 2 SER QB 1 4 CYS H 1.800 . 5.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
13 1 2 SER QB 1 9 VAL HB 1.800 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1
14 1 3 CYS H 1 3 CYS QB 1.800 . 3.300 3.284 3.284 3.284 . 0 0 "[ ]" 1
15 1 3 CYS H 1 4 CYS H 1.800 . 2.700 2.414 2.414 2.414 . 0 0 "[ ]" 1
16 1 3 CYS H 1 9 VAL QG 1.800 . 5.500 4.111 4.111 4.111 . 0 0 "[ ]" 1
17 1 3 CYS HA 1 4 CYS H 1.800 . 5.000 3.795 3.795 3.795 . 0 0 "[ ]" 1
18 1 3 CYS HA 1 18 CYS QB 1.800 . 5.000 5.382 5.382 5.382 0.382 1 0 "[ ]" 1
19 1 3 CYS QB 1 4 CYS H 1.800 . 5.000 3.665 3.665 3.665 . 0 0 "[ ]" 1
20 1 3 CYS QB 1 4 CYS HA 1.800 . 5.500 4.763 4.763 4.763 . 0 0 "[ ]" 1
21 1 3 CYS QB 1 18 CYS H 1.800 . 5.000 4.731 4.731 4.731 . 0 0 "[ ]" 1
22 1 4 CYS H 1 4 CYS HA 1.800 . 2.700 3.052 3.052 3.052 0.352 1 0 "[ ]" 1
23 1 4 CYS HA 1 5 SER H 1.800 . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 1
24 1 4 CYS HA 1 5 SER HA 1.800 . 5.000 4.838 4.838 4.838 . 0 0 "[ ]" 1
25 1 4 CYS HA 1 6 CYS H 1.800 . 3.300 3.944 3.944 3.944 0.644 1 1 [+] 1
26 1 4 CYS QB 1 5 SER H 1.800 . 3.300 2.918 2.918 2.918 . 0 0 "[ ]" 1
27 1 4 CYS QB 1 6 CYS H 1.800 . 3.300 2.395 2.395 2.395 . 0 0 "[ ]" 1
28 1 4 CYS QB 1 7 CYS H 1.800 . 5.000 2.309 2.309 2.309 . 0 0 "[ ]" 1
29 1 5 SER H 1 5 SER QB 1.800 . 3.300 2.648 2.648 2.648 . 0 0 "[ ]" 1
30 1 5 SER H 1 6 CYS H 1.800 . 2.700 2.359 2.359 2.359 . 0 0 "[ ]" 1
31 1 5 SER H 1 7 CYS H 1.800 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1
32 1 5 SER HA 1 6 CYS H 1.800 . 3.300 3.578 3.578 3.578 0.278 1 0 "[ ]" 1
33 1 5 SER HA 1 7 CYS H 1.800 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
34 1 5 SER HA 1 9 VAL H 1.800 . 5.000 6.285 6.285 6.285 1.285 1 1 [+] 1
35 1 5 SER QB 1 6 CYS H 1.800 . 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 1
36 1 5 SER QB 1 25 ASP H 1.800 . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
37 1 6 CYS H 1 6 CYS QB 1.800 . 3.300 3.004 3.004 3.004 . 0 0 "[ ]" 1
38 1 6 CYS H 1 7 CYS H 1.800 . 2.700 2.560 2.560 2.560 . 0 0 "[ ]" 1
39 1 6 CYS HA 1 7 CYS H 1.800 . 3.300 3.713 3.713 3.713 0.413 1 0 "[ ]" 1
40 1 6 CYS HA 1 25 ASP H 1.800 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1
41 1 6 CYS HA 1 25 ASP HA 1.800 . 5.000 4.703 4.703 4.703 . 0 0 "[ ]" 1
42 1 6 CYS HA 1 26 LYS H 1.800 . 5.000 5.118 5.118 5.118 0.118 1 0 "[ ]" 1
43 1 6 CYS HA 1 27 CYS H 1.800 . 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 1
44 1 6 CYS QB 1 7 CYS H 1.800 . 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
45 1 6 CYS QB 1 7 CYS QB 1.800 . 5.000 5.408 5.408 5.408 0.408 1 0 "[ ]" 1
46 1 6 CYS QB 1 26 LYS H 1.800 . 5.000 3.297 3.297 3.297 . 0 0 "[ ]" 1
47 1 6 CYS QB 1 26 LYS HA 1.800 . 3.300 2.425 2.425 2.425 . 0 0 "[ ]" 1
48 1 6 CYS QB 1 27 CYS H 1.800 . 3.300 2.832 2.832 2.832 . 0 0 "[ ]" 1
49 1 6 CYS QB 1 27 CYS HA 1.800 . 5.000 4.669 4.669 4.669 . 0 0 "[ ]" 1
50 1 6 CYS QB 1 27 CYS QB 1.800 . 5.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
51 1 7 CYS H 1 7 CYS HA 1.800 . 2.700 3.023 3.023 3.023 0.323 1 0 "[ ]" 1
52 1 7 CYS H 1 7 CYS QB 1.800 . 3.300 2.690 2.690 2.690 . 0 0 "[ ]" 1
53 1 7 CYS H 1 8 PRO QD 1.800 . 5.000 4.814 4.814 4.814 . 0 0 "[ ]" 1
54 1 7 CYS HA 1 8 PRO QB 1.800 . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 1
55 1 7 CYS HA 1 8 PRO QD 1.800 . 2.700 2.384 2.384 2.384 . 0 0 "[ ]" 1
56 1 7 CYS HA 1 8 PRO QG 1.800 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
57 1 7 CYS HA 1 11 CYS QB 1.800 . 5.000 5.258 5.258 5.258 0.258 1 0 "[ ]" 1
58 1 7 CYS QB 1 8 PRO QD 1.800 . 3.300 2.414 2.414 2.414 . 0 0 "[ ]" 1
59 1 7 CYS QB 1 11 CYS HA 1.800 . 5.000 4.488 4.488 4.488 . 0 0 "[ ]" 1
60 1 8 PRO HA 1 9 VAL H 1.800 . 5.000 3.193 3.193 3.193 . 0 0 "[ ]" 1
61 1 8 PRO HA 1 9 VAL HB 1.800 . 5.000 4.722 4.722 4.722 . 0 0 "[ ]" 1
62 1 8 PRO HA 1 9 VAL QG 1.800 . 5.500 3.881 3.881 3.881 . 0 0 "[ ]" 1
63 1 8 PRO QB 1 9 VAL H 1.800 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
64 1 8 PRO QD 1 8 PRO QG 1.800 . 3.300 1.979 1.979 1.979 . 0 0 "[ ]" 1
65 1 8 PRO QD 1 9 VAL H 1.800 . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
66 1 8 PRO QD 1 11 CYS QB 1.800 . 5.000 3.437 3.437 3.437 . 0 0 "[ ]" 1
67 1 8 PRO QG 1 11 CYS H 1.800 . 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1
68 1 9 VAL H 1 9 VAL HB 1.800 . 3.300 3.644 3.644 3.644 0.344 1 0 "[ ]" 1
69 1 9 VAL H 1 9 VAL QG 1.800 . 3.800 2.866 2.866 2.866 . 0 0 "[ ]" 1
70 1 9 VAL H 1 10 GLY H 1.800 . 5.000 3.977 3.977 3.977 . 0 0 "[ ]" 1
71 1 9 VAL HA 1 9 VAL QG 1.800 . 3.800 2.386 2.386 2.386 . 0 0 "[ ]" 1
72 1 9 VAL HA 1 10 GLY H 1.800 . 3.300 3.724 3.724 3.724 0.424 1 0 "[ ]" 1
73 1 9 VAL HA 1 11 CYS H 1.800 . 5.000 4.386 4.386 4.386 . 0 0 "[ ]" 1
74 1 9 VAL HB 1 9 VAL QG 1.800 . 3.200 1.949 1.949 1.949 . 0 0 "[ ]" 1
75 1 9 VAL HB 1 10 GLY H 1.800 . 5.000 2.797 2.797 2.797 . 0 0 "[ ]" 1
76 1 9 VAL QG 1 10 GLY H 1.800 . 3.800 2.997 2.997 2.997 . 0 0 "[ ]" 1
77 1 9 VAL QG 1 10 GLY QA 1.800 . 5.500 3.524 3.524 3.524 . 0 0 "[ ]" 1
78 1 9 VAL QG 1 11 CYS H 1.800 . 5.500 4.869 4.869 4.869 . 0 0 "[ ]" 1
79 1 10 GLY H 1 10 GLY QA 1.800 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1
80 1 10 GLY H 1 11 CYS H 1.800 . 2.700 3.548 3.548 3.548 0.848 1 1 [+] 1
81 1 10 GLY QA 1 11 CYS H 1.800 . 3.300 3.034 3.034 3.034 . 0 0 "[ ]" 1
82 1 11 CYS H 1 11 CYS HA 1.800 . 2.700 2.837 2.837 2.837 0.137 1 0 "[ ]" 1
83 1 11 CYS H 1 11 CYS QB 1.800 . 2.700 2.252 2.252 2.252 . 0 0 "[ ]" 1
84 1 11 CYS H 1 12 SER H 1.800 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
85 1 11 CYS H 1 14 CYS QB 1.800 . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
86 1 11 CYS HA 1 11 CYS QB 1.800 . 2.700 2.611 2.611 2.611 . 0 0 "[ ]" 1
87 1 11 CYS HA 1 12 SER H 1.800 . 2.700 2.769 2.769 2.769 0.069 1 0 "[ ]" 1
88 1 11 CYS HA 1 13 LYS H 1.800 . 5.000 4.855 4.855 4.855 . 0 0 "[ ]" 1
89 1 11 CYS QB 1 12 SER H 1.800 . 3.300 3.245 3.245 3.245 . 0 0 "[ ]" 1
90 1 11 CYS QB 1 13 LYS H 1.800 . 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 1
91 1 11 CYS QB 1 14 CYS H 1.800 . 3.300 2.706 2.706 2.706 . 0 0 "[ ]" 1
92 1 11 CYS QB 1 14 CYS HA 1.800 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1
93 1 11 CYS QB 1 15 ALA H 1.800 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
94 1 12 SER H 1 12 SER HA 1.800 . 2.700 3.065 3.065 3.065 0.365 1 0 "[ ]" 1
95 1 12 SER H 1 12 SER QB 1.800 . 2.700 2.478 2.478 2.478 . 0 0 "[ ]" 1
96 1 12 SER H 1 13 LYS H 1.800 . 2.700 2.432 2.432 2.432 . 0 0 "[ ]" 1
97 1 12 SER H 1 13 LYS QB 1.800 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1
98 1 12 SER H 1 13 LYS QG 1.800 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
99 1 12 SER H 1 14 CYS H 1.800 . 5.000 3.962 3.962 3.962 . 0 0 "[ ]" 1
100 1 12 SER QB 1 13 LYS H 1.800 . 3.300 3.052 3.052 3.052 . 0 0 "[ ]" 1
101 1 12 SER QB 1 13 LYS QG 1.800 . 5.000 3.470 3.470 3.470 . 0 0 "[ ]" 1
102 1 12 SER QB 1 14 CYS H 1.800 . 5.000 5.202 5.202 5.202 0.202 1 0 "[ ]" 1
103 1 12 SER QB 1 15 ALA MB 1.800 . 5.000 4.815 4.815 4.815 . 0 0 "[ ]" 1
104 1 13 LYS H 1 13 LYS HA 1.800 . 2.700 2.989 2.989 2.989 0.289 1 0 "[ ]" 1
105 1 13 LYS H 1 13 LYS QB 1.800 . 2.700 2.484 2.484 2.484 . 0 0 "[ ]" 1
106 1 13 LYS H 1 13 LYS QG 1.800 . 5.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
107 1 13 LYS H 1 14 CYS H 1.800 . 2.700 2.491 2.491 2.491 . 0 0 "[ ]" 1
108 1 13 LYS H 1 14 CYS HA 1.800 . 5.000 5.310 5.310 5.310 0.310 1 0 "[ ]" 1
109 1 13 LYS H 1 14 CYS QB 1.800 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
110 1 13 LYS H 1 15 ALA H 1.800 . 3.300 4.099 4.099 4.099 0.799 1 1 [+] 1
111 1 13 LYS HA 1 13 LYS QG 1.800 . 3.300 3.094 3.094 3.094 . 0 0 "[ ]" 1
112 1 13 LYS HA 1 14 CYS H 1.800 . 3.300 3.734 3.734 3.734 0.434 1 0 "[ ]" 1
113 1 13 LYS HA 1 15 ALA H 1.800 . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 1
114 1 13 LYS QB 1 14 CYS H 1.800 . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 1
115 1 13 LYS QB 1 15 ALA H 1.800 . 5.000 4.929 4.929 4.929 . 0 0 "[ ]" 1
116 1 13 LYS QB 1 19 VAL QG 1.800 . 3.800 2.136 2.136 2.136 . 0 0 "[ ]" 1
117 1 13 LYS QG 1 14 CYS H 1.800 . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 1
118 1 13 LYS QG 1 19 VAL QG 1.800 . 5.500 3.251 3.251 3.251 . 0 0 "[ ]" 1
119 1 13 LYS QG 1 30 CYS HA 1.800 . 3.300 2.911 2.911 2.911 . 0 0 "[ ]" 1
120 1 14 CYS H 1 14 CYS HA 1.800 . 2.700 2.980 2.980 2.980 0.280 1 0 "[ ]" 1
121 1 14 CYS H 1 14 CYS QB 1.800 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1
122 1 14 CYS H 1 15 ALA H 1.800 . 3.300 3.064 3.064 3.064 . 0 0 "[ ]" 1
123 1 14 CYS H 1 15 ALA HA 1.800 . 5.000 5.295 5.295 5.295 0.295 1 0 "[ ]" 1
124 1 14 CYS H 1 19 VAL QG 1.800 . 5.500 3.643 3.643 3.643 . 0 0 "[ ]" 1
125 1 14 CYS HA 1 15 ALA H 1.800 . 3.300 3.465 3.465 3.465 0.165 1 0 "[ ]" 1
126 1 14 CYS HA 1 16 GLN H 1.800 . 5.000 4.492 4.492 4.492 . 0 0 "[ ]" 1
127 1 14 CYS HA 1 18 CYS H 1.800 . 5.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
128 1 14 CYS HA 1 18 CYS HA 1.800 . 3.300 2.700 2.700 2.700 . 0 0 "[ ]" 1
129 1 14 CYS QB 1 15 ALA H 1.800 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1
130 1 14 CYS QB 1 17 GLY H 1.800 . 5.000 5.826 5.826 5.826 0.826 1 1 [+] 1
131 1 14 CYS QB 1 18 CYS HA 1.800 . 5.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
132 1 15 ALA H 1 15 ALA HA 1.800 . 2.700 2.865 2.865 2.865 0.165 1 0 "[ ]" 1
133 1 15 ALA H 1 15 ALA MB 1.800 . 3.200 2.345 2.345 2.345 . 0 0 "[ ]" 1
134 1 15 ALA H 1 16 GLN H 1.800 . 2.700 3.173 3.173 3.173 0.473 1 0 "[ ]" 1
135 1 15 ALA H 1 17 GLY H 1.800 . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1
136 1 15 ALA HA 1 16 GLN H 1.800 . 3.300 3.646 3.646 3.646 0.346 1 0 "[ ]" 1
137 1 15 ALA HA 1 17 GLY H 1.800 . 5.000 5.644 5.644 5.644 0.644 1 1 [+] 1
138 1 15 ALA MB 1 16 GLN H 1.800 . 5.500 2.861 2.861 2.861 . 0 0 "[ ]" 1
139 1 15 ALA MB 1 16 GLN QB 1.800 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
140 1 15 ALA MB 1 17 GLY H 1.800 . 5.500 4.745 4.745 4.745 . 0 0 "[ ]" 1
141 1 16 GLN H 1 16 GLN HA 1.800 . 2.700 3.070 3.070 3.070 0.370 1 0 "[ ]" 1
142 1 16 GLN H 1 16 GLN QB 1.800 . 2.700 2.603 2.603 2.603 . 0 0 "[ ]" 1
143 1 16 GLN H 1 17 GLY H 1.800 . 2.700 2.308 2.308 2.308 . 0 0 "[ ]" 1
144 1 16 GLN H 1 17 GLY QA 1.800 . 5.000 4.460 4.460 4.460 . 0 0 "[ ]" 1
145 1 16 GLN HA 1 16 GLN QE 1.800 . 5.000 4.391 4.391 4.391 . 0 0 "[ ]" 1
146 1 16 GLN HA 1 16 GLN QG 1.800 . 3.300 2.661 2.661 2.661 . 0 0 "[ ]" 1
147 1 16 GLN HA 1 17 GLY H 1.800 . 3.300 3.748 3.748 3.748 0.448 1 0 "[ ]" 1
148 1 16 GLN HA 1 18 CYS H 1.800 . 5.000 6.761 6.761 6.761 1.761 1 1 [+] 1
149 1 16 GLN QB 1 17 GLY H 1.800 . 5.000 2.934 2.934 2.934 . 0 0 "[ ]" 1
150 1 17 GLY H 1 17 GLY QA 1.800 . 2.700 2.490 2.490 2.490 . 0 0 "[ ]" 1
151 1 17 GLY H 1 18 CYS H 1.800 . 2.700 4.576 4.576 4.576 1.876 1 1 [+] 1
152 1 17 GLY QA 1 18 CYS H 1.800 . 2.700 2.395 2.395 2.395 . 0 0 "[ ]" 1
153 1 18 CYS H 1 18 CYS QB 1.800 . 3.300 2.408 2.408 2.408 . 0 0 "[ ]" 1
154 1 18 CYS HA 1 19 VAL H 1.800 . 3.300 2.363 2.363 2.363 . 0 0 "[ ]" 1
155 1 18 CYS HA 1 19 VAL QG 1.800 . 5.500 3.708 3.708 3.708 . 0 0 "[ ]" 1
156 1 18 CYS HA 1 20 CYS H 1.800 . 2.700 4.187 4.187 4.187 1.487 1 1 [+] 1
157 1 18 CYS QB 1 19 VAL H 1.800 . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
158 1 19 VAL H 1 19 VAL HA 1.800 . 2.700 3.036 3.036 3.036 0.336 1 0 "[ ]" 1
159 1 19 VAL H 1 19 VAL HB 1.800 . 3.300 3.130 3.130 3.130 . 0 0 "[ ]" 1
160 1 19 VAL H 1 19 VAL QG 1.800 . 3.200 2.291 2.291 2.291 . 0 0 "[ ]" 1
161 1 19 VAL H 1 20 CYS H 1.800 . 2.700 2.322 2.322 2.322 . 0 0 "[ ]" 1
162 1 19 VAL H 1 20 CYS QB 1.800 . 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 1
163 1 19 VAL HA 1 19 VAL HB 1.800 . 2.700 2.539 2.539 2.539 . 0 0 "[ ]" 1
164 1 19 VAL HA 1 19 VAL QG 1.800 . 3.800 2.567 2.567 2.567 . 0 0 "[ ]" 1
165 1 19 VAL HA 1 20 CYS H 1.800 . 2.700 3.664 3.664 3.664 0.964 1 1 [+] 1
166 1 19 VAL HB 1 19 VAL QG 1.800 . 3.200 1.962 1.962 1.962 . 0 0 "[ ]" 1
167 1 19 VAL QG 1 20 CYS H 1.800 . 3.800 2.815 2.815 2.815 . 0 0 "[ ]" 1
168 1 19 VAL QG 1 20 CYS HA 1.800 . 5.500 3.784 3.784 3.784 . 0 0 "[ ]" 1
169 1 19 VAL QG 1 21 LYS H 1.800 . 5.500 5.273 5.273 5.273 . 0 0 "[ ]" 1
170 1 19 VAL QG 1 29 CYS QB 1.800 . 3.800 2.376 2.376 2.376 . 0 0 "[ ]" 1
171 1 20 CYS H 1 20 CYS HA 1.800 . 2.700 2.885 2.885 2.885 0.185 1 0 "[ ]" 1
172 1 20 CYS H 1 20 CYS QB 1.800 . 2.700 2.541 2.541 2.541 . 0 0 "[ ]" 1
173 1 20 CYS H 1 21 LYS H 1.800 . 5.000 4.872 4.872 4.872 . 0 0 "[ ]" 1
174 1 20 CYS HA 1 21 LYS H 1.800 . 3.300 2.375 2.375 2.375 . 0 0 "[ ]" 1
175 1 20 CYS QB 1 21 LYS H 1.800 . 5.000 3.453 3.453 3.453 . 0 0 "[ ]" 1
176 1 20 CYS QB 1 22 GLY H 1.800 . 5.000 3.833 3.833 3.833 . 0 0 "[ ]" 1
177 1 21 LYS H 1 21 LYS HA 1.800 . 2.700 3.049 3.049 3.049 0.349 1 0 "[ ]" 1
178 1 21 LYS H 1 21 LYS QG 1.800 . 5.000 3.176 3.176 3.176 . 0 0 "[ ]" 1
179 1 21 LYS H 1 22 GLY H 1.800 . 3.300 2.436 2.436 2.436 . 0 0 "[ ]" 1
180 1 21 LYS HA 1 22 GLY H 1.800 . 3.300 3.701 3.701 3.701 0.401 1 0 "[ ]" 1
181 1 21 LYS QB 1 22 GLY H 1.800 . 3.300 3.205 3.205 3.205 . 0 0 "[ ]" 1
182 1 21 LYS QG 1 22 GLY H 1.800 . 5.000 4.781 4.781 4.781 . 0 0 "[ ]" 1
183 1 22 GLY H 1 22 GLY QA 1.800 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1
184 1 22 GLY H 1 23 ALA H 1.800 . 2.700 2.818 2.818 2.818 0.118 1 0 "[ ]" 1
185 1 22 GLY QA 1 23 ALA H 1.800 . 3.300 2.840 2.840 2.840 . 0 0 "[ ]" 1
186 1 23 ALA H 1 23 ALA HA 1.800 . 2.700 2.296 2.296 2.296 . 0 0 "[ ]" 1
187 1 23 ALA H 1 23 ALA MB 1.800 . 3.800 3.032 3.032 3.032 . 0 0 "[ ]" 1
188 1 23 ALA H 1 24 ALA H 1.800 . 5.000 4.043 4.043 4.043 . 0 0 "[ ]" 1
189 1 23 ALA H 1 25 ASP H 1.800 . 3.300 4.985 4.985 4.985 1.685 1 1 [+] 1
190 1 23 ALA H 1 27 CYS HA 1.800 . 5.000 5.302 5.302 5.302 0.302 1 0 "[ ]" 1
191 1 24 ALA H 1 24 ALA HA 1.800 . 2.700 3.077 3.077 3.077 0.377 1 0 "[ ]" 1
192 1 24 ALA H 1 24 ALA MB 1.800 . 3.800 2.530 2.530 2.530 . 0 0 "[ ]" 1
193 1 25 ASP H 1 25 ASP QB 1.800 . 2.700 2.748 2.748 2.748 0.048 1 0 "[ ]" 1
194 1 25 ASP H 1 26 LYS H 1.800 . 2.700 2.673 2.673 2.673 . 0 0 "[ ]" 1
195 1 25 ASP H 1 26 LYS QG 1.800 . 5.000 4.977 4.977 4.977 . 0 0 "[ ]" 1
196 1 25 ASP HA 1 26 LYS H 1.800 . 3.300 3.763 3.763 3.763 0.463 1 0 "[ ]" 1
197 1 25 ASP QB 1 26 LYS H 1.800 . 2.700 2.401 2.401 2.401 . 0 0 "[ ]" 1
198 1 26 LYS H 1 26 LYS QG 1.800 . 5.000 2.661 2.661 2.661 . 0 0 "[ ]" 1
199 1 26 LYS H 1 27 CYS H 1.800 . 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
200 1 26 LYS HA 1 27 CYS H 1.800 . 2.700 2.545 2.545 2.545 . 0 0 "[ ]" 1
201 1 26 LYS QB 1 27 CYS H 1.800 . 5.000 3.309 3.309 3.309 . 0 0 "[ ]" 1
202 1 26 LYS QG 1 27 CYS H 1.800 . 5.000 4.425 4.425 4.425 . 0 0 "[ ]" 1
203 1 26 LYS QG 1 28 THR H 1.800 . 5.000 6.292 6.292 6.292 1.292 1 1 [+] 1
204 1 27 CYS H 1 27 CYS HA 1.800 . 2.700 3.040 3.040 3.040 0.340 1 0 "[ ]" 1
205 1 27 CYS H 1 27 CYS QB 1.800 . 3.300 3.164 3.164 3.164 . 0 0 "[ ]" 1
206 1 27 CYS H 1 28 THR H 1.800 . 5.000 4.805 4.805 4.805 . 0 0 "[ ]" 1
207 1 27 CYS HA 1 27 CYS QB 1.800 . 2.700 2.185 2.185 2.185 . 0 0 "[ ]" 1
208 1 27 CYS HA 1 28 THR H 1.800 . 2.700 2.494 2.494 2.494 . 0 0 "[ ]" 1
209 1 27 CYS HA 1 28 THR HA 1.800 . 5.000 4.868 4.868 4.868 . 0 0 "[ ]" 1
210 1 27 CYS HA 1 28 THR HG1 1.800 . 5.500 3.749 3.749 3.749 . 0 0 "[ ]" 1
211 1 27 CYS HA 1 29 CYS H 1.800 . 3.300 4.405 4.405 4.405 1.105 1 1 [+] 1
212 1 27 CYS QB 1 28 THR H 1.800 . 5.000 2.684 2.684 2.684 . 0 0 "[ ]" 1
213 1 27 CYS QB 1 28 THR HG1 1.800 . 5.500 4.423 4.423 4.423 . 0 0 "[ ]" 1
214 1 27 CYS QB 1 29 CYS H 1.800 . 3.300 2.891 2.891 2.891 . 0 0 "[ ]" 1
215 1 27 CYS QB 1 30 CYS H 1.800 . 5.000 4.023 4.023 4.023 . 0 0 "[ ]" 1
216 1 28 THR H 1 28 THR HG1 1.800 . 3.800 2.417 2.417 2.417 . 0 0 "[ ]" 1
217 1 28 THR H 1 29 CYS H 1.800 . 2.700 2.816 2.816 2.816 0.116 1 0 "[ ]" 1
218 1 28 THR H 1 30 CYS H 1.800 . 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1
219 1 28 THR HA 1 28 THR HG1 1.800 . 3.800 2.564 2.564 2.564 . 0 0 "[ ]" 1
220 1 28 THR HA 1 30 CYS H 1.800 . 5.000 4.753 4.753 4.753 . 0 0 "[ ]" 1
221 1 28 THR HA 1 31 ALA H 1.800 . 5.000 5.195 5.195 5.195 0.195 1 0 "[ ]" 1
222 1 28 THR HA 1 31 ALA MB 1.800 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 1
223 1 28 THR HG1 1 29 CYS H 1.800 . 5.500 4.330 4.330 4.330 . 0 0 "[ ]" 1
224 1 29 CYS H 1 29 CYS QB 1.800 . 3.300 3.165 3.165 3.165 . 0 0 "[ ]" 1
225 1 29 CYS H 1 30 CYS H 1.800 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1
226 1 29 CYS H 1 30 CYS HA 1.800 . 5.000 5.223 5.223 5.223 0.223 1 0 "[ ]" 1
227 1 29 CYS HA 1 30 CYS H 1.800 . 3.300 3.706 3.706 3.706 0.406 1 0 "[ ]" 1
228 1 29 CYS HA 1 31 ALA H 1.800 . 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
229 1 29 CYS QB 1 30 CYS H 1.800 . 5.000 3.977 3.977 3.977 . 0 0 "[ ]" 1
230 1 30 CYS H 1 30 CYS HA 1.800 . 2.700 3.031 3.031 3.031 0.331 1 0 "[ ]" 1
231 1 30 CYS H 1 30 CYS QB 1.800 . 2.700 2.647 2.647 2.647 . 0 0 "[ ]" 1
232 1 30 CYS H 1 31 ALA H 1.800 . 2.700 3.016 3.016 3.016 0.316 1 0 "[ ]" 1
233 1 30 CYS H 1 31 ALA HA 1.800 . 5.000 5.205 5.205 5.205 0.205 1 0 "[ ]" 1
234 1 30 CYS H 1 31 ALA MB 1.800 . 5.500 4.243 4.243 4.243 . 0 0 "[ ]" 1
235 1 30 CYS HA 1 31 ALA H 1.800 . 2.700 3.155 3.155 3.155 0.455 1 0 "[ ]" 1
236 1 30 CYS QB 1 31 ALA H 1.800 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
237 1 31 ALA H 1 31 ALA HA 1.800 . 2.700 3.046 3.046 3.046 0.346 1 0 "[ ]" 1
238 1 31 ALA H 1 31 ALA MB 1.800 . 3.800 2.477 2.477 2.477 . 0 0 "[ ]" 1
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