NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481938 |
1idg   |
5024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1idg
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 256
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 16.727
_Distance_constraint_stats_list.Viol_max 2.348
_Distance_constraint_stats_list.Viol_rms 0.2731
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0653
_Distance_constraint_stats_list.Viol_average_violations_only 0.5227
_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 ILE 0.000 0.000 . 0 "[ ]"
1 2 VAL 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 HIS 0.682 0.359 1 0 "[ ]"
1 5 THR 0.139 0.139 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 THR 1.847 1.571 1 1 [+]
1 10 PRO 1.437 1.437 1 1 [+]
1 11 ILE 0.000 0.000 . 0 "[ ]"
1 12 SER 0.139 0.139 1 0 "[ ]"
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.359 0.359 1 0 "[ ]"
1 15 THR 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 18 PRO 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.005 0.005 1 0 "[ ]"
1 20 GLU 0.872 0.867 1 1 [+]
1 21 ASN 0.266 0.266 1 0 "[ ]"
1 22 LEU 1.566 0.867 1 1 [+]
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 24 TYR 0.029 0.029 1 0 "[ ]"
1 25 ARG 0.000 0.000 . 0 "[ ]"
1 26 LYS 0.000 0.000 . 0 "[ ]"
1 27 MET 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 CYS 0.000 0.000 . 0 "[ ]"
1 30 ASP 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.026 0.026 1 0 "[ ]"
1 32 PHE 0.026 0.026 1 0 "[ ]"
1 33 CYS 0.000 0.000 . 0 "[ ]"
1 34 SER 0.000 0.000 . 0 "[ ]"
1 35 SER 0.085 0.085 1 0 "[ ]"
1 36 ARG 0.009 0.009 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 LYS 0.612 0.600 1 1 [+]
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 GLU 0.000 0.000 . 0 "[ ]"
1 42 LEU 0.112 0.112 1 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 CYS 1.155 1.155 1 1 [+]
1 45 ALA 0.000 0.000 . 0 "[ ]"
1 46 ALA 0.266 0.266 1 0 "[ ]"
1 47 THR 0.000 0.000 . 0 "[ ]"
1 48 CYS 0.142 0.084 1 0 "[ ]"
1 49 PRO 0.000 0.000 . 0 "[ ]"
1 50 SER 0.084 0.084 1 0 "[ ]"
1 51 LYS 0.000 0.000 . 0 "[ ]"
1 52 LYS 0.000 0.000 . 0 "[ ]"
1 54 TYR 0.767 0.767 1 1 [+]
1 55 GLU 0.000 0.000 . 0 "[ ]"
1 56 GLU 0.000 0.000 . 0 "[ ]"
1 57 VAL 0.072 0.072 1 0 "[ ]"
1 58 THR 0.072 0.072 1 0 "[ ]"
1 59 CYS 0.000 0.000 . 0 "[ ]"
1 60 CYS 1.155 1.155 1 1 [+]
1 61 SER 0.698 0.698 1 1 [+]
1 62 THR 0.168 0.168 1 0 "[ ]"
1 63 ASP 0.097 0.097 1 0 "[ ]"
1 64 LYS 0.000 0.000 . 0 "[ ]"
1 65 CYS 0.097 0.097 1 0 "[ ]"
1 66 ASN 0.322 0.322 1 0 "[ ]"
1 67 PRO 0.000 0.000 . 0 "[ ]"
1 68 HIS 0.000 0.000 . 0 "[ ]"
1 69 PRO 0.000 0.000 . 0 "[ ]"
1 70 LYS 0.066 0.066 1 0 "[ ]"
1 71 GLN 0.066 0.066 1 0 "[ ]"
1 72 ARG 0.000 0.000 . 0 "[ ]"
2 3 GLY 0.000 0.000 . 0 "[ ]"
2 4 TRP 0.000 0.000 . 0 "[ ]"
2 5 LYS 2.348 2.348 1 1 [+]
2 6 HIS 2.348 2.348 1 1 [+]
2 7 TRP 0.885 0.885 1 1 [+]
2 8 VAL 2.220 1.137 1 1 [+]
2 9 TYR 0.826 0.628 1 1 [+]
2 10 TYR 0.000 0.000 . 0 "[ ]"
2 11 THR 0.012 0.012 1 0 "[ ]"
2 12 CYS 1.996 1.571 1 1 [+]
2 13 CYS 0.424 0.424 1 0 "[ ]"
2 15 ASP 0.000 0.000 . 0 "[ ]"
2 16 THR 3.262 1.825 1 1 [+]
2 18 TYR 1.825 1.825 1 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 ILE HA 1 2 VAL H 4.000 . 4.000 2.114 2.114 2.114 . 0 0 "[ ]" 1
2 1 1 ILE QG 1 2 VAL H 5.000 . 5.000 3.152 3.152 3.152 . 0 0 "[ ]" 1
3 1 1 ILE QG 1 62 THR H 5.000 . 5.000 3.088 3.088 3.088 . 0 0 "[ ]" 1
4 1 2 VAL H 1 2 VAL HB 4.000 . 4.000 2.599 2.599 2.599 . 0 0 "[ ]" 1
5 1 2 VAL H 1 2 VAL QG 4.000 . 4.000 3.093 3.093 3.093 . 0 0 "[ ]" 1
6 1 2 VAL H 1 63 ASP HA 5.000 . 5.000 3.332 3.332 3.332 . 0 0 "[ ]" 1
7 1 2 VAL HA 1 3 CYS H 5.000 . 5.000 2.000 2.000 2.000 . 0 0 "[ ]" 1
8 1 2 VAL QG 1 3 CYS H . . 4.000 3.154 3.154 3.154 . 0 0 "[ ]" 1
9 1 2 VAL QG 1 15 THR H 5.000 . 5.000 2.762 2.762 2.762 . 0 0 "[ ]" 1
10 1 2 VAL QG 1 16 CYS H 5.000 . 5.000 3.729 3.729 3.729 . 0 0 "[ ]" 1
11 1 3 CYS H 1 3 CYS QB 3.000 . 3.000 2.164 2.164 2.164 . 0 0 "[ ]" 1
12 1 3 CYS H 1 15 THR HG1 5.000 . 5.000 4.910 4.910 4.910 . 0 0 "[ ]" 1
13 1 3 CYS HA 1 4 HIS H 5.000 . 5.000 2.366 2.366 2.366 . 0 0 "[ ]" 1
14 1 3 CYS HA 1 64 LYS H 5.000 . 5.000 3.898 3.898 3.898 . 0 0 "[ ]" 1
15 1 3 CYS QB 1 4 HIS H 5.000 . 5.000 3.369 3.369 3.369 . 0 0 "[ ]" 1
16 1 4 HIS H 1 4 HIS HD1 5.000 . 5.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
17 1 4 HIS H 1 14 VAL QG 4.000 . 4.000 4.359 4.359 4.359 0.359 1 0 "[ ]" 1
18 1 4 HIS HA 1 5 THR H 4.000 . 4.000 2.688 2.688 2.688 . 0 0 "[ ]" 1
19 1 4 HIS QB 1 5 THR H 4.000 . 4.000 2.083 2.083 2.083 . 0 0 "[ ]" 1
20 1 4 HIS HD1 1 64 LYS QB 5.000 . 5.000 2.731 2.731 2.731 . 0 0 "[ ]" 1
21 1 4 HIS HD1 1 66 ASN H 5.000 . 5.000 5.322 5.322 5.322 0.322 1 0 "[ ]" 1
22 1 5 THR H 1 12 SER H 4.000 . 4.000 4.139 4.139 4.139 0.139 1 0 "[ ]" 1
23 1 5 THR HA 1 6 THR H 5.000 . 5.000 2.256 2.256 2.256 . 0 0 "[ ]" 1
24 1 5 THR HA 1 7 ALA H 5.000 . 5.000 4.585 4.585 4.585 . 0 0 "[ ]" 1
25 1 5 THR HB 1 6 THR H 5.000 . 5.000 4.032 4.032 4.032 . 0 0 "[ ]" 1
26 1 5 THR HG1 1 7 ALA H 5.000 . 5.000 4.763 4.763 4.763 . 0 0 "[ ]" 1
27 1 5 THR HG1 1 12 SER H 5.000 . 5.000 2.717 2.717 2.717 . 0 0 "[ ]" 1
28 1 5 THR HG1 1 14 VAL H 5.000 . 5.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
29 1 6 THR H 1 6 THR HB 4.000 . 4.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
30 1 6 THR H 1 7 ALA H 5.000 . 5.000 4.188 4.188 4.188 . 0 0 "[ ]" 1
31 1 6 THR HA 1 7 ALA H 5.000 . 5.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
32 1 7 ALA HA 1 8 THR H 4.000 . 4.000 2.047 2.047 2.047 . 0 0 "[ ]" 1
33 1 8 THR H 1 8 THR HB 4.000 . 4.000 4.276 4.276 4.276 0.276 1 0 "[ ]" 1
34 1 8 THR HB 2 12 CYS H 5.000 . 5.000 6.571 6.571 6.571 1.571 1 1 [+] 1
35 1 10 PRO HA 1 11 ILE H 5.000 . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
36 1 10 PRO QB 1 11 ILE H 5.000 . 5.000 3.274 3.274 3.274 . 0 0 "[ ]" 1
37 1 10 PRO QD 2 16 THR H 5.000 . 5.000 6.437 6.437 6.437 1.437 1 1 [+] 1
38 1 10 PRO QG 1 11 ILE H 3.000 . 3.000 2.374 2.374 2.374 . 0 0 "[ ]" 1
39 1 10 PRO QG 2 15 ASP H 5.000 . 5.000 4.872 4.872 4.872 . 0 0 "[ ]" 1
40 1 11 ILE HA 1 12 SER H 5.000 . 5.000 2.190 2.190 2.190 . 0 0 "[ ]" 1
41 1 11 ILE HB 1 12 SER H 4.000 . 4.000 2.667 2.667 2.667 . 0 0 "[ ]" 1
42 1 11 ILE QG 1 12 SER H 4.000 . 4.000 3.347 3.347 3.347 . 0 0 "[ ]" 1
43 1 12 SER HA 1 13 ALA H 4.000 . 4.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
44 1 12 SER QB 1 13 ALA H . . 4.000 1.906 1.906 1.906 . 0 0 "[ ]" 1
45 1 13 ALA HA 1 14 VAL H 4.000 . 4.000 2.083 2.083 2.083 . 0 0 "[ ]" 1
46 1 14 VAL H 1 14 VAL QG 3.000 . 3.000 2.062 2.062 2.062 . 0 0 "[ ]" 1
47 1 14 VAL H 1 15 THR HG1 5.000 . 5.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
48 1 14 VAL HA 1 15 THR H 5.000 . 5.000 3.094 3.094 3.094 . 0 0 "[ ]" 1
49 1 15 THR HA 1 16 CYS H 4.000 . 4.000 2.148 2.148 2.148 . 0 0 "[ ]" 1
50 1 15 THR HB 1 16 CYS H 5.000 . 5.000 3.067 3.067 3.067 . 0 0 "[ ]" 1
51 1 18 PRO QB 1 19 GLY H 3.000 . 3.000 2.364 2.364 2.364 . 0 0 "[ ]" 1
52 1 19 GLY H 1 20 GLU H 5.000 . 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
53 1 19 GLY QA 1 20 GLU H 3.000 . 3.000 3.005 3.005 3.005 0.005 1 0 "[ ]" 1
54 1 20 GLU HA 1 21 ASN H 3.000 . 3.000 2.067 2.067 2.067 . 0 0 "[ ]" 1
55 1 20 GLU HA 1 22 LEU H 5.000 . 5.000 5.867 5.867 5.867 0.867 1 1 [+] 1
56 1 21 ASN H 1 22 LEU H 5.000 . 5.000 4.647 4.647 4.647 . 0 0 "[ ]" 1
57 1 21 ASN H 1 46 ALA HA 5.000 . 5.000 5.266 5.266 5.266 0.266 1 0 "[ ]" 1
58 1 21 ASN HA 1 22 LEU H 5.000 . 5.000 3.345 3.345 3.345 . 0 0 "[ ]" 1
59 1 21 ASN QB 1 22 LEU H 5.000 . 5.000 1.815 1.815 1.815 . 0 0 "[ ]" 1
60 1 22 LEU H 1 22 LEU QD 5.000 . 5.000 3.179 3.179 3.179 . 0 0 "[ ]" 1
61 1 22 LEU H 1 22 LEU HG 5.000 . 5.000 2.544 2.544 2.544 . 0 0 "[ ]" 1
62 1 22 LEU H 1 45 ALA H 5.000 . 5.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
63 1 22 LEU H 1 61 SER QB 5.000 . 5.000 5.698 5.698 5.698 0.698 1 1 [+] 1
64 1 22 LEU HA 1 23 CYS H 5.000 . 5.000 2.280 2.280 2.280 . 0 0 "[ ]" 1
65 1 22 LEU QB 1 23 CYS H 5.000 . 5.000 2.721 2.721 2.721 . 0 0 "[ ]" 1
66 1 22 LEU QB 1 45 ALA H 5.000 . 5.000 4.204 4.204 4.204 . 0 0 "[ ]" 1
67 1 22 LEU QB 1 60 CYS H 5.000 . 5.000 2.270 2.270 2.270 . 0 0 "[ ]" 1
68 1 22 LEU QB 1 61 SER H 5.000 . 5.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
69 1 23 CYS H 1 23 CYS QB 3.000 . 3.000 2.248 2.248 2.248 . 0 0 "[ ]" 1
70 1 23 CYS H 1 60 CYS H 5.000 . 5.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
71 1 23 CYS HA 1 24 TYR H 5.000 . 5.000 2.435 2.435 2.435 . 0 0 "[ ]" 1
72 1 23 CYS HA 1 44 CYS HA 4.000 . 4.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
73 1 23 CYS HA 1 45 ALA H 5.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
74 1 23 CYS QB 1 24 TYR H 5.000 . 5.000 4.005 4.005 4.005 . 0 0 "[ ]" 1
75 1 24 TYR H 1 24 TYR QD 4.000 . 4.000 4.029 4.029 4.029 0.029 1 0 "[ ]" 1
76 1 24 TYR H 1 43 GLY H 5.000 . 5.000 4.844 4.844 4.844 . 0 0 "[ ]" 1
77 1 24 TYR H 1 44 CYS HA 4.000 . 4.000 2.377 2.377 2.377 . 0 0 "[ ]" 1
78 1 24 TYR HA 1 25 ARG H 5.000 . 5.000 2.267 2.267 2.267 . 0 0 "[ ]" 1
79 1 24 TYR HA 1 59 CYS HA 4.000 . 4.000 2.485 2.485 2.485 . 0 0 "[ ]" 1
80 1 24 TYR HA 1 60 CYS H 5.000 . 5.000 3.206 3.206 3.206 . 0 0 "[ ]" 1
81 1 24 TYR QB 1 25 ARG H 5.000 . 5.000 4.098 4.098 4.098 . 0 0 "[ ]" 1
82 1 24 TYR QD 1 44 CYS HA 5.000 . 5.000 4.669 4.669 4.669 . 0 0 "[ ]" 1
83 1 24 TYR QD 1 45 ALA H 5.000 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
84 1 24 TYR QD 1 45 ALA MB 5.000 . 5.000 2.724 2.724 2.724 . 0 0 "[ ]" 1
85 1 24 TYR QD 1 57 VAL QG 5.000 . 5.000 2.857 2.857 2.857 . 0 0 "[ ]" 1
86 1 25 ARG H 1 59 CYS HA 5.000 . 5.000 3.611 3.611 3.611 . 0 0 "[ ]" 1
87 1 25 ARG HA 1 26 LYS H 4.000 . 4.000 2.007 2.007 2.007 . 0 0 "[ ]" 1
88 1 25 ARG HA 1 42 LEU HA 4.000 . 4.000 3.094 3.094 3.094 . 0 0 "[ ]" 1
89 1 25 ARG HA 1 43 GLY H 5.000 . 5.000 4.822 4.822 4.822 . 0 0 "[ ]" 1
90 1 25 ARG QB 1 26 LYS H 5.000 . 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
91 1 26 LYS H 1 26 LYS QG 5.000 . 5.000 3.440 3.440 3.440 . 0 0 "[ ]" 1
92 1 26 LYS H 1 41 GLU H 5.000 . 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
93 1 26 LYS H 1 41 GLU QB 5.000 . 5.000 3.126 3.126 3.126 . 0 0 "[ ]" 1
94 1 26 LYS H 1 42 LEU HA 5.000 . 5.000 3.376 3.376 3.376 . 0 0 "[ ]" 1
95 1 26 LYS HA 1 27 MET H 4.000 . 4.000 2.132 2.132 2.132 . 0 0 "[ ]" 1
96 1 26 LYS HA 1 57 VAL HA 4.000 . 4.000 2.539 2.539 2.539 . 0 0 "[ ]" 1
97 1 26 LYS HA 1 58 THR H 5.000 . 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
98 1 26 LYS QB 1 27 MET H 5.000 . 5.000 3.364 3.364 3.364 . 0 0 "[ ]" 1
99 1 26 LYS QB 1 27 MET HA 5.000 . 5.000 4.071 4.071 4.071 . 0 0 "[ ]" 1
100 1 26 LYS QG 1 27 MET H 5.000 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
101 1 27 MET H 1 56 GLU H 5.000 . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 1
102 1 27 MET H 1 56 GLU QG 4.000 . 4.000 3.143 3.143 3.143 . 0 0 "[ ]" 1
103 1 27 MET H 1 57 VAL HA 5.000 . 5.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
104 1 27 MET HA 1 28 TRP H 4.000 . 4.000 2.143 2.143 2.143 . 0 0 "[ ]" 1
105 1 27 MET HA 1 40 VAL HA 4.000 . 4.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
106 1 28 TRP H 1 39 VAL HB 4.000 . 4.000 1.975 1.975 1.975 . 0 0 "[ ]" 1
107 1 28 TRP H 1 39 VAL QG 4.000 . 4.000 2.291 2.291 2.291 . 0 0 "[ ]" 1
108 1 28 TRP HA 1 29 CYS H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
109 1 28 TRP HA 1 29 CYS QB 5.000 . 5.000 4.490 4.490 4.490 . 0 0 "[ ]" 1
110 1 28 TRP QB 1 29 CYS H 5.000 . 5.000 2.319 2.319 2.319 . 0 0 "[ ]" 1
111 1 28 TRP QB 1 29 CYS QB 5.000 . 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1
112 1 28 TRP QB 1 39 VAL HA 5.000 . 5.000 4.717 4.717 4.717 . 0 0 "[ ]" 1
113 1 29 CYS HA 1 30 ASP H 4.000 . 4.000 2.287 2.287 2.287 . 0 0 "[ ]" 1
114 1 29 CYS HA 1 37 GLY H 4.000 . 4.000 3.717 3.717 3.717 . 0 0 "[ ]" 1
115 1 29 CYS QB 1 30 ASP H 5.000 . 5.000 4.099 4.099 4.099 . 0 0 "[ ]" 1
116 1 30 ASP HA 1 31 ALA H 5.000 . 5.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
117 1 31 ALA MB 1 32 PHE H 5.000 . 5.000 1.774 1.774 1.774 0.026 1 0 "[ ]" 1
118 1 32 PHE H 1 33 CYS H 5.000 . 5.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
119 1 32 PHE HA 1 33 CYS H 5.000 . 5.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
120 1 33 CYS H 1 34 SER H 5.000 . 5.000 3.613 3.613 3.613 . 0 0 "[ ]" 1
121 1 33 CYS HA 1 34 SER H 4.000 . 4.000 2.089 2.089 2.089 . 0 0 "[ ]" 1
122 1 34 SER H 1 35 SER H 5.000 . 5.000 2.920 2.920 2.920 . 0 0 "[ ]" 1
123 1 34 SER HA 1 35 SER H 4.000 . 4.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
124 1 35 SER H 1 35 SER HA 3.000 . 3.000 3.085 3.085 3.085 0.085 1 0 "[ ]" 1
125 1 35 SER HA 1 36 ARG H 5.000 . 5.000 2.393 2.393 2.393 . 0 0 "[ ]" 1
126 1 36 ARG H 1 36 ARG HA 3.000 . 3.000 3.009 3.009 3.009 0.009 1 0 "[ ]" 1
127 1 36 ARG H 1 36 ARG QB 3.000 . 3.000 2.834 2.834 2.834 . 0 0 "[ ]" 1
128 1 36 ARG H 1 36 ARG QD 5.000 . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
129 1 36 ARG H 1 36 ARG QG 5.000 . 5.000 4.319 4.319 4.319 . 0 0 "[ ]" 1
130 1 37 GLY QA 1 38 LYS H 5.000 . 5.000 2.131 2.131 2.131 . 0 0 "[ ]" 1
131 1 38 LYS H 1 38 LYS QD 3.000 . 3.000 3.600 3.600 3.600 0.600 1 1 [+] 1
132 1 38 LYS H 1 38 LYS QG 5.000 . 5.000 4.011 4.011 4.011 . 0 0 "[ ]" 1
133 1 38 LYS H 1 39 VAL H 5.000 . 5.000 2.901 2.901 2.901 . 0 0 "[ ]" 1
134 1 38 LYS H 1 70 LYS QG 4.000 . 4.000 2.008 2.008 2.008 . 0 0 "[ ]" 1
135 1 38 LYS HA 1 39 VAL H 4.000 . 4.000 2.306 2.306 2.306 . 0 0 "[ ]" 1
136 1 38 LYS HA 2 11 THR H 5.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
137 1 38 LYS QB 1 39 VAL H 5.000 . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
138 1 38 LYS QB 1 71 GLN H 4.000 . 4.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
139 1 39 VAL H 1 39 VAL QG . . 4.000 3.253 3.253 3.253 . 0 0 "[ ]" 1
140 1 39 VAL HA 1 40 VAL H 4.000 . 4.000 2.129 2.129 2.129 . 0 0 "[ ]" 1
141 1 39 VAL HA 2 9 TYR QB 5.000 . 5.000 3.113 3.113 3.113 . 0 0 "[ ]" 1
142 1 39 VAL HB 1 40 VAL H 5.000 . 5.000 4.434 4.434 4.434 . 0 0 "[ ]" 1
143 1 39 VAL QG 1 40 VAL H 5.000 . 5.000 3.198 3.198 3.198 . 0 0 "[ ]" 1
144 1 39 VAL QG 2 9 TYR H 5.000 . 5.000 4.993 4.993 4.993 . 0 0 "[ ]" 1
145 1 40 VAL H 1 40 VAL QG 4.000 . 4.000 2.358 2.358 2.358 . 0 0 "[ ]" 1
146 1 40 VAL H 2 10 TYR HA 5.000 . 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
147 1 40 VAL HA 1 41 GLU H 5.000 . 5.000 2.700 2.700 2.700 . 0 0 "[ ]" 1
148 1 40 VAL HB 1 41 GLU H 4.000 . 4.000 1.937 1.937 1.937 . 0 0 "[ ]" 1
149 1 40 VAL QG 1 41 GLU H 4.000 . 4.000 2.542 2.542 2.542 . 0 0 "[ ]" 1
150 1 40 VAL QG 2 11 THR H 4.000 . 4.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
151 1 41 GLU HA 1 42 LEU H 4.000 . 4.000 3.548 3.548 3.548 . 0 0 "[ ]" 1
152 1 41 GLU QB 1 42 LEU H 5.000 . 5.000 1.967 1.967 1.967 . 0 0 "[ ]" 1
153 1 42 LEU H 1 42 LEU HG 4.000 . 4.000 4.112 4.112 4.112 0.112 1 0 "[ ]" 1
154 1 42 LEU HA 1 43 GLY H 4.000 . 4.000 2.015 2.015 2.015 . 0 0 "[ ]" 1
155 1 42 LEU HG 1 43 GLY H 5.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1
156 1 43 GLY QA 1 44 CYS H 5.000 . 5.000 2.811 2.811 2.811 . 0 0 "[ ]" 1
157 1 43 GLY QA 1 44 CYS QB 5.000 . 5.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
158 1 44 CYS H 1 60 CYS QB 5.000 . 5.000 6.155 6.155 6.155 1.155 1 1 [+] 1
159 1 44 CYS HA 1 45 ALA H 5.000 . 5.000 2.177 2.177 2.177 . 0 0 "[ ]" 1
160 1 44 CYS QB 1 45 ALA H 5.000 . 5.000 3.380 3.380 3.380 . 0 0 "[ ]" 1
161 1 45 ALA HA 1 46 ALA H 4.000 . 4.000 2.545 2.545 2.545 . 0 0 "[ ]" 1
162 1 45 ALA HA 1 47 THR H 5.000 . 5.000 4.304 4.304 4.304 . 0 0 "[ ]" 1
163 1 45 ALA MB 1 46 ALA H 4.000 . 4.000 2.068 2.068 2.068 . 0 0 "[ ]" 1
164 1 45 ALA MB 1 47 THR H 5.000 . 5.000 2.499 2.499 2.499 . 0 0 "[ ]" 1
165 1 46 ALA H 1 47 THR H 4.000 . 4.000 2.408 2.408 2.408 . 0 0 "[ ]" 1
166 1 46 ALA HA 1 47 THR H 5.000 . 5.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
167 1 46 ALA HA 1 47 THR HB 5.000 . 5.000 4.724 4.724 4.724 . 0 0 "[ ]" 1
168 1 46 ALA MB 1 47 THR H 5.000 . 5.000 3.384 3.384 3.384 . 0 0 "[ ]" 1
169 1 47 THR H 1 47 THR HB 4.000 . 4.000 3.402 3.402 3.402 . 0 0 "[ ]" 1
170 1 47 THR HA 1 48 CYS H 5.000 . 5.000 2.335 2.335 2.335 . 0 0 "[ ]" 1
171 1 47 THR HB 1 48 CYS H 5.000 . 5.000 3.887 3.887 3.887 . 0 0 "[ ]" 1
172 1 47 THR HG1 1 48 CYS H 5.000 . 5.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
173 1 48 CYS H 1 48 CYS HA 3.000 . 3.000 3.058 3.058 3.058 0.058 1 0 "[ ]" 1
174 1 48 CYS HA 1 50 SER QB 4.000 . 4.000 4.084 4.084 4.084 0.084 1 0 "[ ]" 1
175 1 48 CYS HA 1 59 CYS QB 5.000 . 5.000 2.607 2.607 2.607 . 0 0 "[ ]" 1
176 1 49 PRO HA 1 50 SER H 4.000 . 4.000 3.339 3.339 3.339 . 0 0 "[ ]" 1
177 1 49 PRO QB 1 50 SER H 5.000 . 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
178 1 50 SER H 1 50 SER QB 3.000 . 3.000 2.376 2.376 2.376 . 0 0 "[ ]" 1
179 1 50 SER HA 1 51 LYS H 4.000 . 4.000 2.012 2.012 2.012 . 0 0 "[ ]" 1
180 1 50 SER QB 1 51 LYS H 4.000 . 4.000 3.799 3.799 3.799 . 0 0 "[ ]" 1
181 1 51 LYS H 1 51 LYS QG 4.000 . 4.000 2.761 2.761 2.761 . 0 0 "[ ]" 1
182 1 51 LYS H 1 52 LYS QD 5.000 . 5.000 3.302 3.302 3.302 . 0 0 "[ ]" 1
183 1 51 LYS HA 1 52 LYS H 5.000 . 5.000 3.079 3.079 3.079 . 0 0 "[ ]" 1
184 1 51 LYS QB 1 52 LYS H 5.000 . 5.000 4.090 4.090 4.090 . 0 0 "[ ]" 1
185 1 52 LYS H 1 52 LYS QD 5.000 . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
186 1 52 LYS H 1 52 LYS QG 4.000 . 4.000 2.234 2.234 2.234 . 0 0 "[ ]" 1
187 1 52 LYS H 1 55 GLU QG 5.000 . 5.000 1.955 1.955 1.955 . 0 0 "[ ]" 1
188 1 54 TYR H 1 54 TYR QE 3.000 . 3.000 3.767 3.767 3.767 0.767 1 1 [+] 1
189 1 55 GLU H 1 55 GLU QG 5.000 . 5.000 3.313 3.313 3.313 . 0 0 "[ ]" 1
190 1 55 GLU HA 1 56 GLU H 5.000 . 5.000 3.158 3.158 3.158 . 0 0 "[ ]" 1
191 1 55 GLU QB 1 56 GLU QB 5.000 . 5.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
192 1 55 GLU QG 1 56 GLU H 5.000 . 5.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
193 1 56 GLU H 1 56 GLU QG 5.000 . 5.000 4.112 4.112 4.112 . 0 0 "[ ]" 1
194 1 56 GLU HA 1 57 VAL H 4.000 . 4.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
195 1 56 GLU QB 1 57 VAL H 5.000 . 5.000 2.193 2.193 2.193 . 0 0 "[ ]" 1
196 1 56 GLU QG 1 57 VAL H 5.000 . 5.000 4.139 4.139 4.139 . 0 0 "[ ]" 1
197 1 57 VAL HA 1 58 THR H 4.000 . 4.000 2.059 2.059 2.059 . 0 0 "[ ]" 1
198 1 57 VAL HB 1 58 THR H 3.000 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1
199 1 57 VAL QG 1 58 THR H 5.000 . 5.000 3.272 3.272 3.272 . 0 0 "[ ]" 1
200 1 58 THR H 1 58 THR HG1 4.000 . 4.000 2.403 2.403 2.403 . 0 0 "[ ]" 1
201 1 58 THR HA 1 59 CYS H 4.000 . 4.000 3.235 3.235 3.235 . 0 0 "[ ]" 1
202 1 58 THR HG1 1 59 CYS H 5.000 . 5.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
203 1 59 CYS HA 1 60 CYS H 4.000 . 4.000 2.320 2.320 2.320 . 0 0 "[ ]" 1
204 1 59 CYS QB 1 60 CYS H 5.000 . 5.000 2.619 2.619 2.619 . 0 0 "[ ]" 1
205 1 60 CYS HA 1 61 SER H 4.000 . 4.000 2.312 2.312 2.312 . 0 0 "[ ]" 1
206 1 60 CYS QB 1 61 SER H 5.000 . 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 1
207 1 61 SER H 1 62 THR H 5.000 . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 1
208 1 61 SER HA 1 62 THR H 5.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1
209 1 62 THR H 1 62 THR HB 4.000 . 4.000 4.168 4.168 4.168 0.168 1 0 "[ ]" 1
210 1 62 THR HA 1 63 ASP H 4.000 . 4.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
211 1 62 THR HB 1 63 ASP H 5.000 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 1
212 1 63 ASP HA 1 64 LYS H 4.000 . 4.000 2.613 2.613 2.613 . 0 0 "[ ]" 1
213 1 63 ASP HA 1 65 CYS H 5.000 . 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1
214 1 63 ASP QB 1 64 LYS H 5.000 . 5.000 1.868 1.868 1.868 . 0 0 "[ ]" 1
215 1 64 LYS H 1 64 LYS QG 5.000 . 5.000 1.832 1.832 1.832 . 0 0 "[ ]" 1
216 1 64 LYS H 1 65 CYS H 5.000 . 5.000 4.057 4.057 4.057 . 0 0 "[ ]" 1
217 1 64 LYS HA 1 65 CYS H 3.000 . 3.000 2.184 2.184 2.184 . 0 0 "[ ]" 1
218 1 64 LYS HA 1 66 ASN H 5.000 . 5.000 2.861 2.861 2.861 . 0 0 "[ ]" 1
219 1 65 CYS H 1 66 ASN H 5.000 . 5.000 2.621 2.621 2.621 . 0 0 "[ ]" 1
220 1 65 CYS HA 1 66 ASN H 4.000 . 4.000 3.425 3.425 3.425 . 0 0 "[ ]" 1
221 1 65 CYS QB 1 66 ASN HA 5.000 . 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
222 1 67 PRO HA 1 68 HIS H 5.000 . 5.000 3.477 3.477 3.477 . 0 0 "[ ]" 1
223 1 69 PRO QG 2 12 CYS H 5.000 . 5.000 4.521 4.521 4.521 . 0 0 "[ ]" 1
224 1 70 LYS H 1 70 LYS QE 5.000 . 5.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
225 1 70 LYS H 1 70 LYS QG 4.000 . 4.000 2.292 2.292 2.292 . 0 0 "[ ]" 1
226 1 70 LYS HA 1 71 GLN H 5.000 . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
227 1 70 LYS HA 1 72 ARG H 5.000 . 5.000 4.163 4.163 4.163 . 0 0 "[ ]" 1
228 1 70 LYS QE 1 71 GLN H 5.000 . 5.000 1.734 1.734 1.734 0.066 1 0 "[ ]" 1
229 1 71 GLN H 1 71 GLN QB 3.000 . 3.000 2.550 2.550 2.550 . 0 0 "[ ]" 1
230 1 71 GLN HA 1 72 ARG H 5.000 . 5.000 3.077 3.077 3.077 . 0 0 "[ ]" 1
231 1 72 ARG H 1 72 ARG QD 5.000 . 5.000 4.167 4.167 4.167 . 0 0 "[ ]" 1
232 1 72 ARG H 1 72 ARG QG 5.000 . 5.000 2.589 2.589 2.589 . 0 0 "[ ]" 1
233 2 3 GLY QA 2 4 TRP H 5.000 . 5.000 3.451 3.451 3.451 . 0 0 "[ ]" 1
234 2 4 TRP HA 2 5 LYS H 5.000 . 5.000 2.034 2.034 2.034 . 0 0 "[ ]" 1
235 2 4 TRP QB 2 5 LYS H 4.000 . 4.000 3.476 3.476 3.476 . 0 0 "[ ]" 1
236 2 5 LYS H 2 5 LYS QG 5.000 . 5.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
237 2 5 LYS HA 2 6 HIS H 5.000 . 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1
238 2 5 LYS QG 2 6 HIS H 3.000 . 3.000 5.348 5.348 5.348 2.348 1 1 [+] 1
239 2 6 HIS H 2 6 HIS HA 3.000 . 3.000 2.220 2.220 2.220 . 0 0 "[ ]" 1
240 2 6 HIS HA 2 7 TRP H 5.000 . 5.000 2.869 2.869 2.869 . 0 0 "[ ]" 1
241 2 7 TRP H 2 7 TRP QB 3.000 . 3.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
242 2 7 TRP HA 2 8 VAL H 5.000 . 5.000 4.060 4.060 4.060 . 0 0 "[ ]" 1
243 2 7 TRP QB 2 8 VAL H 3.000 . 3.000 3.885 3.885 3.885 0.885 1 1 [+] 1
244 2 8 VAL H 2 8 VAL HB 3.000 . 3.000 4.137 4.137 4.137 1.137 1 1 [+] 1
245 2 8 VAL H 2 8 VAL QG 3.000 . 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
246 2 8 VAL HA 2 9 TYR H 4.000 . 4.000 3.740 3.740 3.740 . 0 0 "[ ]" 1
247 2 8 VAL QG 2 9 TYR H . . 4.000 4.198 4.198 4.198 0.198 1 0 "[ ]" 1
248 2 9 TYR H 2 9 TYR QB . . 3.000 3.628 3.628 3.628 0.628 1 1 [+] 1
249 2 9 TYR HA 2 10 TYR H 5.000 . 5.000 2.460 2.460 2.460 . 0 0 "[ ]" 1
250 2 10 TYR HA 2 11 THR H 5.000 . 5.000 1.903 1.903 1.903 . 0 0 "[ ]" 1
251 2 10 TYR QB 2 11 THR H 4.000 . 4.000 3.080 3.080 3.080 . 0 0 "[ ]" 1
252 2 12 CYS HA 2 13 CYS H 4.000 . 4.000 2.078 2.078 2.078 . 0 0 "[ ]" 1
253 2 12 CYS QB 2 13 CYS H 3.000 . 3.000 3.424 3.424 3.424 0.424 1 0 "[ ]" 1
254 2 15 ASP H 2 16 THR H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
255 2 15 ASP HA 2 16 THR H 5.000 . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 1
256 2 16 THR HA 2 18 TYR QB 3.000 . 3.000 4.825 4.825 4.825 1.825 1 1 [+] 1
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