NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378735 |
1hns   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hns
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 248
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 58.760
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0391
_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 3 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 5 ALA 0.029 0.029 4 0 "[ . 1 . ]"
1 6 LYS 0.048 0.029 4 0 "[ . 1 . ]"
1 7 TYR 0.441 0.074 13 0 "[ . 1 . ]"
1 8 SER 0.378 0.107 4 0 "[ . 1 . ]"
1 9 TYR 0.028 0.028 6 0 "[ . 1 . ]"
1 10 VAL 0.259 0.096 10 0 "[ . 1 . ]"
1 11 ASP 0.273 0.096 10 0 "[ . 1 . ]"
1 12 GLU 0.286 0.095 3 0 "[ . 1 . ]"
1 13 ASN 0.233 0.095 3 0 "[ . 1 . ]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 15 GLU 0.221 0.071 8 0 "[ . 1 . ]"
1 16 THR 0.130 0.071 8 0 "[ . 1 . ]"
1 17 LYS 0.195 0.098 6 0 "[ . 1 . ]"
1 18 THR 0.245 0.107 4 0 "[ . 1 . ]"
1 19 TRP 0.238 0.053 7 0 "[ . 1 . ]"
1 20 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 24 ARG 0.211 0.111 16 0 "[ . 1 . ]"
1 25 THR 0.211 0.111 16 0 "[ . 1 . ]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 27 ALA 0.196 0.107 9 0 "[ . 1 . ]"
1 28 VAL 0.281 0.107 9 0 "[ . 1 . ]"
1 29 ILE 0.092 0.064 3 0 "[ . 1 . ]"
1 30 LYS 0.086 0.028 15 0 "[ . 1 . ]"
1 31 LYS 0.077 0.037 4 0 "[ . 1 . ]"
1 32 ALA 0.079 0.031 1 0 "[ . 1 . ]"
1 33 MET 0.062 0.025 14 0 "[ . 1 . ]"
1 34 ASP 0.039 0.017 2 0 "[ . 1 . ]"
1 35 GLU 0.118 0.068 14 0 "[ . 1 . ]"
1 36 GLN 0.178 0.068 14 0 "[ . 1 . ]"
1 37 GLY 0.159 0.065 13 0 "[ . 1 . ]"
1 38 LYS 0.060 0.060 8 0 "[ . 1 . ]"
1 39 SER 0.100 0.050 12 0 "[ . 1 . ]"
1 40 LEU 0.438 0.151 15 0 "[ . 1 . ]"
1 41 ASP 0.271 0.123 5 0 "[ . 1 . ]"
1 42 ASP 0.102 0.050 12 0 "[ . 1 . ]"
1 43 PHE 0.137 0.045 3 0 "[ . 1 . ]"
1 44 LEU 0.083 0.030 7 0 "[ . 1 . ]"
1 45 ILE 0.424 0.138 1 0 "[ . 1 . ]"
1 46 LYS 0.214 0.138 1 0 "[ . 1 . ]"
1 47 GLN 0.000 0.000 . 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 3 ARG HA 1 4 PRO HD2 . . 5.000 2.738 2.190 4.916 . 0 0 "[ . 1 . ]" 1
2 1 3 ARG HA 1 4 PRO HD3 . . 5.000 2.760 2.088 4.716 . 0 0 "[ . 1 . ]" 1
3 1 5 ALA H 1 5 ALA MB . . 5.500 2.566 2.177 2.981 . 0 0 "[ . 1 . ]" 1
4 1 5 ALA HA 1 6 LYS H . . 4.000 2.833 2.179 3.616 . 0 0 "[ . 1 . ]" 1
5 1 5 ALA MB 1 6 LYS H . . 5.500 2.733 1.871 3.765 0.029 4 0 "[ . 1 . ]" 1
6 1 5 ALA MB 1 7 TYR QD . . 9.000 5.100 2.985 6.532 . 0 0 "[ . 1 . ]" 1
7 1 5 ALA MB 1 19 TRP H . . 7.000 4.290 2.536 5.847 . 0 0 "[ . 1 . ]" 1
8 1 5 ALA MB 1 20 THR H . . 7.000 4.837 2.189 5.838 . 0 0 "[ . 1 . ]" 1
9 1 6 LYS H 1 6 LYS QB . . 6.500 2.657 2.173 3.496 . 0 0 "[ . 1 . ]" 1
10 1 6 LYS H 1 7 TYR H . . 4.000 2.936 2.245 4.020 0.020 13 0 "[ . 1 . ]" 1
11 1 6 LYS HA 1 7 TYR H . . 4.000 3.053 2.140 3.624 . 0 0 "[ . 1 . ]" 1
12 1 6 LYS QB 1 7 TYR QD . . 8.500 5.134 3.487 6.385 . 0 0 "[ . 1 . ]" 1
13 1 7 TYR H 1 7 TYR QB . . 6.500 2.510 2.046 2.862 . 0 0 "[ . 1 . ]" 1
14 1 7 TYR H 1 19 TRP H . . 4.000 3.757 2.666 4.053 0.053 7 0 "[ . 1 . ]" 1
15 1 7 TYR H 1 44 LEU MD1 . . 7.000 4.918 3.559 5.833 . 0 0 "[ . 1 . ]" 1
16 1 7 TYR H 1 44 LEU MD2 . . 7.000 5.391 3.577 5.842 . 0 0 "[ . 1 . ]" 1
17 1 7 TYR HA 1 7 TYR QD . . 6.500 2.371 1.980 2.826 . 0 0 "[ . 1 . ]" 1
18 1 7 TYR HA 1 8 SER H . . 4.000 2.410 2.126 3.560 . 0 0 "[ . 1 . ]" 1
19 1 7 TYR HA 1 8 SER HB2 . . 5.500 4.495 4.073 5.560 0.060 15 0 "[ . 1 . ]" 1
20 1 7 TYR HA 1 8 SER HB3 . . 5.500 4.842 3.898 5.574 0.074 13 0 "[ . 1 . ]" 1
21 1 7 TYR QB 1 7 TYR QD . . 8.500 2.196 2.157 2.306 . 0 0 "[ . 1 . ]" 1
22 1 7 TYR QB 1 8 SER H . . 6.500 3.180 2.281 3.902 . 0 0 "[ . 1 . ]" 1
23 1 7 TYR QB 1 19 TRP HE3 . . 5.500 4.217 3.081 4.940 . 0 0 "[ . 1 . ]" 1
24 1 7 TYR QB 1 19 TRP HH2 . . 6.500 5.030 3.550 5.802 . 0 0 "[ . 1 . ]" 1
25 1 7 TYR QB 1 19 TRP HZ2 . . 5.500 4.169 2.140 4.906 . 0 0 "[ . 1 . ]" 1
26 1 7 TYR QD 1 19 TRP HE3 . . 7.500 4.823 3.447 6.689 . 0 0 "[ . 1 . ]" 1
27 1 7 TYR QD 1 40 LEU QB . . 8.500 6.025 4.766 6.754 . 0 0 "[ . 1 . ]" 1
28 1 7 TYR QD 1 43 PHE HA . . 8.500 4.580 2.965 5.846 . 0 0 "[ . 1 . ]" 1
29 1 7 TYR QD 1 43 PHE HB2 . . 6.500 3.776 2.581 5.795 . 0 0 "[ . 1 . ]" 1
30 1 7 TYR QD 1 43 PHE HB3 . . 6.500 3.180 2.266 4.928 . 0 0 "[ . 1 . ]" 1
31 1 7 TYR QD 1 43 PHE QD . . 10.500 3.995 2.798 4.647 . 0 0 "[ . 1 . ]" 1
32 1 7 TYR QD 1 44 LEU QD . . 11.400 2.971 2.343 4.173 . 0 0 "[ . 1 . ]" 1
33 1 7 TYR QE 1 8 SER QB . . 7.500 5.785 4.967 5.980 . 0 0 "[ . 1 . ]" 1
34 1 7 TYR QE 1 40 LEU QB . . 8.500 4.482 2.552 6.760 . 0 0 "[ . 1 . ]" 1
35 1 7 TYR QE 1 43 PHE QD . . 9.500 3.319 2.177 4.139 . 0 0 "[ . 1 . ]" 1
36 1 7 TYR QE 1 44 LEU QB . . 7.500 3.731 2.293 5.954 . 0 0 "[ . 1 . ]" 1
37 1 7 TYR QE 1 44 LEU MD1 . . 8.000 4.260 2.924 5.944 . 0 0 "[ . 1 . ]" 1
38 1 7 TYR QE 1 44 LEU MD2 . . 8.000 3.878 2.164 5.941 . 0 0 "[ . 1 . ]" 1
39 1 8 SER H 1 8 SER QB . . 6.500 2.563 2.224 3.105 . 0 0 "[ . 1 . ]" 1
40 1 8 SER H 1 43 PHE QB . . 6.500 4.032 2.152 5.810 . 0 0 "[ . 1 . ]" 1
41 1 8 SER H 1 45 ILE MD . . 7.000 5.512 3.804 6.286 . 0 0 "[ . 1 . ]" 1
42 1 8 SER H 1 45 ILE QG . . 6.500 5.086 3.879 5.805 . 0 0 "[ . 1 . ]" 1
43 1 8 SER HA 1 9 TYR H . . 3.000 2.399 2.132 2.714 . 0 0 "[ . 1 . ]" 1
44 1 8 SER HA 1 9 TYR QD . . 7.500 4.681 2.877 5.921 . 0 0 "[ . 1 . ]" 1
45 1 8 SER HA 1 18 THR HA . . 3.000 2.380 2.067 3.107 0.107 4 0 "[ . 1 . ]" 1
46 1 8 SER HA 1 18 THR MG . . 6.000 3.623 2.209 4.917 . 0 0 "[ . 1 . ]" 1
47 1 8 SER HA 1 19 TRP H . . 5.000 3.592 2.597 4.685 . 0 0 "[ . 1 . ]" 1
48 1 8 SER QB 1 9 TYR H . . 6.500 3.159 2.330 4.045 . 0 0 "[ . 1 . ]" 1
49 1 9 TYR H 1 9 TYR QB . . 6.500 2.928 2.161 3.433 . 0 0 "[ . 1 . ]" 1
50 1 9 TYR H 1 9 TYR QD . . 6.500 3.431 2.161 4.493 . 0 0 "[ . 1 . ]" 1
51 1 9 TYR H 1 16 THR MG . . 7.000 4.818 3.076 5.828 . 0 0 "[ . 1 . ]" 1
52 1 9 TYR H 1 17 LYS H . . 5.000 3.865 2.145 5.028 0.028 6 0 "[ . 1 . ]" 1
53 1 9 TYR H 1 18 THR HA . . 5.000 3.402 2.589 4.392 . 0 0 "[ . 1 . ]" 1
54 1 9 TYR HA 1 9 TYR QD . . 6.500 3.198 2.114 3.758 . 0 0 "[ . 1 . ]" 1
55 1 9 TYR HA 1 10 VAL H . . 4.000 2.578 2.194 3.616 . 0 0 "[ . 1 . ]" 1
56 1 9 TYR HA 1 43 PHE QD . . 6.500 3.987 2.442 5.552 . 0 0 "[ . 1 . ]" 1
57 1 9 TYR HA 1 43 PHE QE . . 7.500 4.987 3.057 6.684 . 0 0 "[ . 1 . ]" 1
58 1 9 TYR QB 1 10 VAL H . . 6.500 2.877 1.902 4.051 . 0 0 "[ . 1 . ]" 1
59 1 9 TYR QB 1 43 PHE QD . . 8.500 3.886 2.252 6.328 . 0 0 "[ . 1 . ]" 1
60 1 9 TYR QB 1 43 PHE QE . . 8.500 4.466 2.242 6.751 . 0 0 "[ . 1 . ]" 1
61 1 9 TYR QD 1 10 VAL H . . 7.500 3.374 1.995 4.673 . 0 0 "[ . 1 . ]" 1
62 1 9 TYR QD 1 19 TRP QB . . 9.500 4.818 4.115 5.370 . 0 0 "[ . 1 . ]" 1
63 1 9 TYR QD 1 28 VAL HB . . 6.500 4.426 2.340 5.799 . 0 0 "[ . 1 . ]" 1
64 1 9 TYR QD 1 28 VAL MG1 . . 8.000 4.120 2.064 5.737 . 0 0 "[ . 1 . ]" 1
65 1 9 TYR QD 1 28 VAL MG2 . . 8.000 4.419 2.170 5.944 . 0 0 "[ . 1 . ]" 1
66 1 9 TYR QD 1 29 ILE MD . . 8.000 3.733 2.230 6.086 . 0 0 "[ . 1 . ]" 1
67 1 9 TYR QD 1 43 PHE QD . . 10.500 4.320 2.531 6.280 . 0 0 "[ . 1 . ]" 1
68 1 9 TYR QD 1 43 PHE QE . . 9.500 4.316 2.853 6.447 . 0 0 "[ . 1 . ]" 1
69 1 9 TYR QE 1 11 ASP QB . . 8.500 3.731 2.255 6.748 . 0 0 "[ . 1 . ]" 1
70 1 9 TYR QE 1 19 TRP QB . . 8.500 5.054 2.581 6.758 . 0 0 "[ . 1 . ]" 1
71 1 9 TYR QE 1 19 TRP HD1 . . 7.500 4.539 3.207 6.188 . 0 0 "[ . 1 . ]" 1
72 1 9 TYR QE 1 28 VAL HB . . 6.500 3.626 2.431 5.784 . 0 0 "[ . 1 . ]" 1
73 1 9 TYR QE 1 28 VAL MG1 . . 8.000 3.780 2.027 5.844 . 0 0 "[ . 1 . ]" 1
74 1 9 TYR QE 1 28 VAL MG2 . . 9.000 3.673 2.203 5.814 . 0 0 "[ . 1 . ]" 1
75 1 10 VAL H 1 10 VAL QG . . 8.400 2.202 1.810 2.890 0.090 12 0 "[ . 1 . ]" 1
76 1 10 VAL HA 1 11 ASP H . . 4.000 2.316 2.168 2.450 . 0 0 "[ . 1 . ]" 1
77 1 10 VAL HA 1 17 LYS H . . 5.000 4.019 2.916 5.001 0.001 14 0 "[ . 1 . ]" 1
78 1 10 VAL HB 1 11 ASP H . . 5.500 4.105 2.673 4.643 . 0 0 "[ . 1 . ]" 1
79 1 10 VAL QG 1 11 ASP H . . 8.400 3.175 1.804 3.801 0.096 10 0 "[ . 1 . ]" 1
80 1 11 ASP H 1 11 ASP QB . . 6.500 2.695 2.230 3.517 . 0 0 "[ . 1 . ]" 1
81 1 11 ASP H 1 15 GLU H . . 5.000 4.236 3.192 5.067 0.067 5 0 "[ . 1 . ]" 1
82 1 11 ASP H 1 16 THR HA . . 5.000 3.927 1.937 5.016 0.016 1 0 "[ . 1 . ]" 1
83 1 11 ASP HA 1 12 GLU H . . 4.000 2.851 2.122 3.611 . 0 0 "[ . 1 . ]" 1
84 1 11 ASP QB 1 12 GLU H . . 5.500 2.923 1.910 4.106 . 0 0 "[ . 1 . ]" 1
85 1 12 GLU H 1 12 GLU QB . . 5.500 2.641 2.175 3.390 . 0 0 "[ . 1 . ]" 1
86 1 12 GLU H 1 12 GLU QG . . 5.500 3.388 1.847 4.211 0.053 14 0 "[ . 1 . ]" 1
87 1 12 GLU H 1 13 ASN H . . 4.000 3.099 1.805 4.077 0.095 3 0 "[ . 1 . ]" 1
88 1 12 GLU H 1 28 VAL MG1 . . 7.000 4.410 2.089 5.828 . 0 0 "[ . 1 . ]" 1
89 1 12 GLU H 1 28 VAL MG2 . . 7.000 4.740 3.273 5.835 . 0 0 "[ . 1 . ]" 1
90 1 12 GLU HA 1 13 ASN H . . 5.000 3.252 2.186 3.628 . 0 0 "[ . 1 . ]" 1
91 1 12 GLU QG 1 13 ASN H . . 6.500 3.778 2.074 4.644 . 0 0 "[ . 1 . ]" 1
92 1 13 ASN H 1 13 ASN QB . . 5.500 2.869 2.348 3.493 . 0 0 "[ . 1 . ]" 1
93 1 13 ASN HA 1 14 GLY H . . 5.000 2.963 2.334 3.659 . 0 0 "[ . 1 . ]" 1
94 1 14 GLY HA2 1 15 GLU H . . 5.000 3.321 2.528 3.633 . 0 0 "[ . 1 . ]" 1
95 1 14 GLY HA3 1 15 GLU H . . 5.000 2.788 2.175 3.627 . 0 0 "[ . 1 . ]" 1
96 1 15 GLU H 1 15 GLU QB . . 6.500 2.868 2.074 3.389 . 0 0 "[ . 1 . ]" 1
97 1 15 GLU H 1 15 GLU QG . . 6.500 2.842 2.006 4.382 . 0 0 "[ . 1 . ]" 1
98 1 15 GLU HA 1 16 THR H . . 4.000 2.628 2.159 3.476 . 0 0 "[ . 1 . ]" 1
99 1 15 GLU QB 1 16 THR H . . 5.500 2.912 1.829 4.049 0.071 8 0 "[ . 1 . ]" 1
100 1 16 THR H 1 16 THR MG . . 7.000 3.247 1.896 4.041 0.004 10 0 "[ . 1 . ]" 1
101 1 16 THR HA 1 17 LYS H . . 4.000 2.578 2.176 3.619 . 0 0 "[ . 1 . ]" 1
102 1 16 THR HB 1 17 LYS H . . 6.500 3.952 1.872 4.692 0.028 16 0 "[ . 1 . ]" 1
103 1 16 THR MG 1 17 LYS H . . 7.000 3.629 1.984 4.344 . 0 0 "[ . 1 . ]" 1
104 1 17 LYS H 1 17 LYS QB . . 5.500 2.690 2.134 3.359 . 0 0 "[ . 1 . ]" 1
105 1 17 LYS HA 1 18 THR H . . 4.000 2.875 2.173 3.624 . 0 0 "[ . 1 . ]" 1
106 1 17 LYS QB 1 18 THR H . . 7.000 2.551 1.802 3.916 0.098 6 0 "[ . 1 . ]" 1
107 1 18 THR H 1 18 THR MG . . 5.500 2.935 1.975 3.952 . 0 0 "[ . 1 . ]" 1
108 1 18 THR HA 1 18 THR MG . . 6.000 2.579 2.154 3.227 . 0 0 "[ . 1 . ]" 1
109 1 18 THR HA 1 19 TRP H . . 4.000 2.429 2.283 2.623 . 0 0 "[ . 1 . ]" 1
110 1 18 THR HB 1 19 TRP H . . 4.500 3.231 2.208 4.300 . 0 0 "[ . 1 . ]" 1
111 1 18 THR MG 1 19 TRP H . . 6.000 3.151 2.021 3.904 . 0 0 "[ . 1 . ]" 1
112 1 19 TRP H 1 19 TRP QB . . 6.500 2.490 2.089 3.304 . 0 0 "[ . 1 . ]" 1
113 1 19 TRP HA 1 19 TRP QB . . 6.500 2.381 2.172 2.515 . 0 0 "[ . 1 . ]" 1
114 1 19 TRP HA 1 19 TRP HD1 . . 4.500 3.119 2.168 4.219 . 0 0 "[ . 1 . ]" 1
115 1 19 TRP HA 1 20 THR H . . 6.000 2.999 2.184 3.624 . 0 0 "[ . 1 . ]" 1
116 1 19 TRP HD1 1 20 THR H . . 6.500 4.832 3.559 5.618 . 0 0 "[ . 1 . ]" 1
117 1 19 TRP HE1 1 43 PHE HA . . 5.500 4.911 3.396 5.530 0.030 7 0 "[ . 1 . ]" 1
118 1 19 TRP HE3 1 29 ILE MD . . 6.000 4.651 3.155 5.620 . 0 0 "[ . 1 . ]" 1
119 1 19 TRP HH2 1 25 THR MG . . 7.000 4.819 2.763 5.831 . 0 0 "[ . 1 . ]" 1
120 1 19 TRP HZ2 1 25 THR MG . . 7.000 5.423 4.852 5.841 . 0 0 "[ . 1 . ]" 1
121 1 19 TRP HZ3 1 25 THR MG . . 7.000 4.494 2.433 5.832 . 0 0 "[ . 1 . ]" 1
122 1 20 THR H 1 20 THR MG . . 7.000 3.105 2.019 4.002 . 0 0 "[ . 1 . ]" 1
123 1 22 GLN H 1 22 GLN QB . . 6.500 2.863 2.210 3.361 . 0 0 "[ . 1 . ]" 1
124 1 22 GLN HA 1 23 GLY H . . 4.000 2.965 2.210 3.621 . 0 0 "[ . 1 . ]" 1
125 1 22 GLN QB 1 23 GLY H . . 6.500 3.244 2.004 4.092 . 0 0 "[ . 1 . ]" 1
126 1 22 GLN QB 1 23 GLY QA . . 6.500 4.104 3.614 4.601 . 0 0 "[ . 1 . ]" 1
127 1 23 GLY QA 1 24 ARG H . . 4.000 2.477 2.156 2.964 . 0 0 "[ . 1 . ]" 1
128 1 24 ARG H 1 24 ARG QB . . 5.500 2.711 2.211 3.411 . 0 0 "[ . 1 . ]" 1
129 1 24 ARG HA 1 25 THR H . . 3.000 2.649 2.161 3.111 0.111 16 0 "[ . 1 . ]" 1
130 1 24 ARG QB 1 25 THR H . . 6.500 3.426 1.854 4.047 0.046 1 0 "[ . 1 . ]" 1
131 1 25 THR H 1 25 THR MG . . 7.000 3.530 2.422 3.999 . 0 0 "[ . 1 . ]" 1
132 1 25 THR MG 1 29 ILE H . . 8.000 3.992 2.472 5.244 . 0 0 "[ . 1 . ]" 1
133 1 25 THR MG 1 30 LYS H . . 6.000 4.639 2.567 5.010 . 0 0 "[ . 1 . ]" 1
134 1 26 PRO HA 1 27 ALA H . . 5.000 3.029 2.258 3.612 . 0 0 "[ . 1 . ]" 1
135 1 26 PRO QB 1 29 ILE H . . 6.500 4.957 3.074 5.820 . 0 0 "[ . 1 . ]" 1
136 1 27 ALA H 1 27 ALA MB . . 6.000 2.518 2.192 3.017 . 0 0 "[ . 1 . ]" 1
137 1 27 ALA HA 1 28 VAL H . . 5.000 3.095 2.246 3.640 . 0 0 "[ . 1 . ]" 1
138 1 27 ALA MB 1 28 VAL H . . 6.000 2.706 1.793 3.763 0.107 9 0 "[ . 1 . ]" 1
139 1 28 VAL H 1 28 VAL MG1 . . 6.000 3.515 1.915 4.020 . 0 0 "[ . 1 . ]" 1
140 1 28 VAL H 1 28 VAL MG2 . . 6.000 2.292 1.887 3.547 0.013 1 0 "[ . 1 . ]" 1
141 1 28 VAL H 1 29 ILE H . . 5.000 2.932 2.030 3.853 . 0 0 "[ . 1 . ]" 1
142 1 28 VAL HA 1 29 ILE H . . 5.000 3.415 2.542 3.634 . 0 0 "[ . 1 . ]" 1
143 1 28 VAL HA 1 31 LYS H . . 5.000 3.732 3.181 5.020 0.020 7 0 "[ . 1 . ]" 1
144 1 28 VAL HA 1 32 ALA H . . 5.000 4.181 3.370 5.018 0.018 8 0 "[ . 1 . ]" 1
145 1 28 VAL HB 1 29 ILE H . . 5.500 3.247 2.072 4.464 . 0 0 "[ . 1 . ]" 1
146 1 28 VAL QG 1 43 PHE QE . . 11.400 4.407 2.424 5.789 . 0 0 "[ . 1 . ]" 1
147 1 28 VAL MG1 1 29 ILE H . . 7.000 3.599 2.613 4.219 . 0 0 "[ . 1 . ]" 1
148 1 28 VAL MG2 1 29 ILE H . . 7.000 3.659 2.165 4.388 . 0 0 "[ . 1 . ]" 1
149 1 29 ILE H 1 29 ILE QG . . 7.000 2.339 1.836 3.966 0.064 3 0 "[ . 1 . ]" 1
150 1 29 ILE H 1 29 ILE MG . . 7.000 3.422 2.026 3.839 . 0 0 "[ . 1 . ]" 1
151 1 29 ILE H 1 30 LYS H . . 4.000 2.675 2.147 3.261 . 0 0 "[ . 1 . ]" 1
152 1 29 ILE HA 1 30 LYS H . . 5.000 3.587 3.548 3.623 . 0 0 "[ . 1 . ]" 1
153 1 29 ILE HA 1 32 ALA H . . 5.000 3.587 3.088 4.289 . 0 0 "[ . 1 . ]" 1
154 1 29 ILE HA 1 43 PHE QE . . 7.500 3.142 2.224 4.175 . 0 0 "[ . 1 . ]" 1
155 1 29 ILE HA 1 43 PHE HZ . . 5.500 3.704 2.365 5.415 . 0 0 "[ . 1 . ]" 1
156 1 29 ILE HB 1 30 LYS H . . 4.000 2.791 2.133 4.028 0.028 15 0 "[ . 1 . ]" 1
157 1 29 ILE MD 1 43 PHE QD . . 9.000 4.394 2.775 6.219 . 0 0 "[ . 1 . ]" 1
158 1 29 ILE QG 1 43 PHE QD . . 8.500 5.172 3.293 6.177 . 0 0 "[ . 1 . ]" 1
159 1 29 ILE MG 1 30 LYS H . . 7.000 3.367 2.245 4.273 . 0 0 "[ . 1 . ]" 1
160 1 29 ILE MG 1 43 PHE QD . . 8.000 4.355 3.038 5.941 . 0 0 "[ . 1 . ]" 1
161 1 29 ILE MG 1 43 PHE QE . . 8.000 3.287 2.225 4.886 . 0 0 "[ . 1 . ]" 1
162 1 29 ILE MG 1 43 PHE HZ . . 7.000 4.146 2.447 5.842 . 0 0 "[ . 1 . ]" 1
163 1 30 LYS H 1 30 LYS QB . . 5.500 2.301 2.135 2.523 . 0 0 "[ . 1 . ]" 1
164 1 30 LYS H 1 31 LYS H . . 4.000 2.745 2.401 3.276 . 0 0 "[ . 1 . ]" 1
165 1 30 LYS HA 1 31 LYS H . . 5.000 3.545 2.800 3.645 . 0 0 "[ . 1 . ]" 1
166 1 30 LYS HA 1 33 MET H . . 5.000 4.016 3.216 5.025 0.025 14 0 "[ . 1 . ]" 1
167 1 30 LYS QB 1 31 LYS H . . 5.500 2.673 2.352 3.908 . 0 0 "[ . 1 . ]" 1
168 1 31 LYS H 1 31 LYS QB . . 5.000 2.198 2.023 2.714 . 0 0 "[ . 1 . ]" 1
169 1 31 LYS H 1 32 ALA H . . 4.000 2.653 2.016 2.957 . 0 0 "[ . 1 . ]" 1
170 1 31 LYS HA 1 32 ALA H . . 5.000 3.593 3.544 3.628 . 0 0 "[ . 1 . ]" 1
171 1 31 LYS HA 1 34 ASP H . . 5.000 3.828 3.233 4.989 . 0 0 "[ . 1 . ]" 1
172 1 31 LYS HA 1 35 GLU H . . 5.000 4.150 3.356 5.037 0.037 4 0 "[ . 1 . ]" 1
173 1 31 LYS QB 1 32 ALA H . . 5.500 2.585 2.308 2.921 . 0 0 "[ . 1 . ]" 1
174 1 32 ALA H 1 32 ALA MB . . 5.500 2.213 2.180 2.284 . 0 0 "[ . 1 . ]" 1
175 1 32 ALA H 1 33 MET H . . 5.000 2.976 2.672 3.422 . 0 0 "[ . 1 . ]" 1
176 1 32 ALA HA 1 33 MET H . . 6.000 3.332 2.726 3.616 . 0 0 "[ . 1 . ]" 1
177 1 32 ALA HA 1 35 GLU H . . 6.000 3.757 3.166 5.145 . 0 0 "[ . 1 . ]" 1
178 1 32 ALA HA 1 36 GLN H . . 5.000 3.635 2.290 5.031 0.031 1 0 "[ . 1 . ]" 1
179 1 32 ALA MB 1 33 MET H . . 6.000 2.900 2.274 3.759 . 0 0 "[ . 1 . ]" 1
180 1 32 ALA MB 1 43 PHE QD . . 10.000 4.274 2.893 5.263 . 0 0 "[ . 1 . ]" 1
181 1 32 ALA MB 1 43 PHE QE . . 8.000 2.712 2.051 3.573 . 0 0 "[ . 1 . ]" 1
182 1 32 ALA MB 1 43 PHE HZ . . 5.500 2.648 2.047 3.801 . 0 0 "[ . 1 . ]" 1
183 1 33 MET H 1 33 MET QB . . 5.500 2.355 2.135 2.778 . 0 0 "[ . 1 . ]" 1
184 1 33 MET H 1 33 MET QG . . 5.500 3.298 2.158 4.103 . 0 0 "[ . 1 . ]" 1
185 1 33 MET H 1 34 ASP H . . 5.000 2.579 1.896 2.931 0.004 11 0 "[ . 1 . ]" 1
186 1 33 MET HA 1 34 ASP H . . 4.000 3.588 3.520 3.613 . 0 0 "[ . 1 . ]" 1
187 1 33 MET HA 1 37 GLY H . . 6.000 3.633 2.136 5.730 . 0 0 "[ . 1 . ]" 1
188 1 33 MET QB 1 34 ASP H . . 5.500 2.561 1.954 3.685 . 0 0 "[ . 1 . ]" 1
189 1 34 ASP H 1 34 ASP QB . . 5.500 2.320 2.048 2.675 . 0 0 "[ . 1 . ]" 1
190 1 34 ASP H 1 35 GLU H . . 4.000 2.555 1.909 2.913 . 0 0 "[ . 1 . ]" 1
191 1 34 ASP HA 1 35 GLU H . . 5.000 3.596 3.548 3.639 . 0 0 "[ . 1 . ]" 1
192 1 34 ASP HA 1 37 GLY H . . 6.000 5.216 3.670 6.017 0.017 2 0 "[ . 1 . ]" 1
193 1 34 ASP QB 1 35 GLU H . . 6.500 2.647 2.314 3.556 . 0 0 "[ . 1 . ]" 1
194 1 35 GLU H 1 35 GLU QB . . 6.500 2.308 2.169 2.515 . 0 0 "[ . 1 . ]" 1
195 1 35 GLU H 1 36 GLN H . . 4.000 2.925 2.561 3.805 . 0 0 "[ . 1 . ]" 1
196 1 35 GLU HA 1 36 GLN H . . 5.000 3.469 2.434 3.644 . 0 0 "[ . 1 . ]" 1
197 1 35 GLU QB 1 36 GLN H . . 6.500 2.659 1.832 3.926 0.068 14 0 "[ . 1 . ]" 1
198 1 36 GLN H 1 36 GLN QB . . 6.500 2.586 2.193 3.404 . 0 0 "[ . 1 . ]" 1
199 1 36 GLN H 1 37 GLY H . . 5.000 2.911 1.835 3.798 0.065 13 0 "[ . 1 . ]" 1
200 1 36 GLN QB 1 38 LYS H . . 6.500 4.545 3.134 5.801 . 0 0 "[ . 1 . ]" 1
201 1 37 GLY H 1 38 LYS H . . 4.000 3.252 2.506 4.060 0.060 8 0 "[ . 1 . ]" 1
202 1 37 GLY QA 1 38 LYS H . . 4.000 2.500 2.167 2.860 . 0 0 "[ . 1 . ]" 1
203 1 38 LYS HA 1 39 SER H . . 4.000 3.312 2.403 3.643 . 0 0 "[ . 1 . ]" 1
204 1 39 SER H 1 42 ASP H . . 5.000 4.114 3.067 5.050 0.050 12 0 "[ . 1 . ]" 1
205 1 39 SER H 1 42 ASP QB . . 6.500 4.069 2.302 5.816 . 0 0 "[ . 1 . ]" 1
206 1 39 SER HA 1 40 LEU H . . 4.000 2.883 2.171 3.611 . 0 0 "[ . 1 . ]" 1
207 1 39 SER QB 1 40 LEU H . . 6.500 3.185 2.117 4.100 . 0 0 "[ . 1 . ]" 1
208 1 39 SER QB 1 41 ASP H . . 6.500 3.606 2.364 5.814 . 0 0 "[ . 1 . ]" 1
209 1 40 LEU H 1 40 LEU QB . . 5.000 2.638 2.057 3.490 . 0 0 "[ . 1 . ]" 1
210 1 40 LEU H 1 40 LEU QD . . 9.400 2.530 1.749 3.552 0.151 15 0 "[ . 1 . ]" 1
211 1 40 LEU H 1 41 ASP H . . 4.000 2.800 1.777 4.099 0.123 5 0 "[ . 1 . ]" 1
212 1 40 LEU HA 1 41 ASP H . . 5.000 3.398 2.621 3.610 . 0 0 "[ . 1 . ]" 1
213 1 40 LEU HA 1 43 PHE QD . . 6.500 3.460 2.163 5.819 . 0 0 "[ . 1 . ]" 1
214 1 40 LEU QB 1 41 ASP H . . 5.500 3.183 1.892 3.956 0.008 14 0 "[ . 1 . ]" 1
215 1 40 LEU MD1 1 43 PHE QD . . 9.000 5.500 2.192 6.679 . 0 0 "[ . 1 . ]" 1
216 1 40 LEU MD2 1 43 PHE QD . . 9.000 5.382 3.433 6.679 . 0 0 "[ . 1 . ]" 1
217 1 41 ASP H 1 41 ASP QB . . 5.500 2.520 2.185 3.449 . 0 0 "[ . 1 . ]" 1
218 1 41 ASP H 1 42 ASP H . . 5.000 2.752 2.345 4.023 . 0 0 "[ . 1 . ]" 1
219 1 41 ASP HA 1 42 ASP H . . 5.000 3.566 3.500 3.624 . 0 0 "[ . 1 . ]" 1
220 1 41 ASP HA 1 43 PHE H . . 5.000 4.286 3.723 5.005 0.005 15 0 "[ . 1 . ]" 1
221 1 41 ASP HA 1 44 LEU H . . 5.000 3.774 2.829 5.030 0.030 7 0 "[ . 1 . ]" 1
222 1 41 ASP HA 1 44 LEU QB . . 5.000 3.586 2.381 4.486 . 0 0 "[ . 1 . ]" 1
223 1 41 ASP QB 1 42 ASP H . . 6.500 2.756 2.087 3.494 . 0 0 "[ . 1 . ]" 1
224 1 42 ASP H 1 42 ASP QB . . 5.500 2.366 2.151 2.700 . 0 0 "[ . 1 . ]" 1
225 1 42 ASP H 1 43 PHE H . . 4.000 2.736 2.492 3.071 . 0 0 "[ . 1 . ]" 1
226 1 42 ASP H 1 44 LEU H . . 5.000 4.347 3.619 5.002 0.002 15 0 "[ . 1 . ]" 1
227 1 42 ASP HA 1 43 PHE H . . 5.000 3.581 3.493 3.642 . 0 0 "[ . 1 . ]" 1
228 1 42 ASP QB 1 43 PHE H . . 6.500 2.769 2.285 3.468 . 0 0 "[ . 1 . ]" 1
229 1 43 PHE H 1 43 PHE QB . . 6.500 2.375 2.052 2.975 . 0 0 "[ . 1 . ]" 1
230 1 43 PHE H 1 43 PHE QD . . 6.500 2.836 1.855 3.612 0.045 3 0 "[ . 1 . ]" 1
231 1 43 PHE H 1 43 PHE QE . . 6.500 4.678 3.785 5.712 . 0 0 "[ . 1 . ]" 1
232 1 43 PHE H 1 44 LEU H . . 4.000 2.709 2.322 3.656 . 0 0 "[ . 1 . ]" 1
233 1 43 PHE HA 1 43 PHE QD . . 6.500 2.682 2.012 3.653 . 0 0 "[ . 1 . ]" 1
234 1 43 PHE HA 1 44 LEU H . . 5.000 3.387 2.443 3.639 . 0 0 "[ . 1 . ]" 1
235 1 43 PHE QB 1 43 PHE QD . . 7.500 2.172 2.149 2.225 . 0 0 "[ . 1 . ]" 1
236 1 44 LEU H 1 44 LEU QB . . 5.500 2.474 2.092 3.029 . 0 0 "[ . 1 . ]" 1
237 1 44 LEU H 1 44 LEU MD1 . . 7.000 4.111 3.124 4.774 . 0 0 "[ . 1 . ]" 1
238 1 44 LEU H 1 44 LEU MD2 . . 7.000 4.199 3.080 4.985 . 0 0 "[ . 1 . ]" 1
239 1 44 LEU HA 1 45 ILE H . . 3.000 2.444 2.142 3.028 0.028 3 0 "[ . 1 . ]" 1
240 1 44 LEU MD1 1 45 ILE H . . 7.000 3.214 1.883 5.531 0.017 9 0 "[ . 1 . ]" 1
241 1 44 LEU MD2 1 45 ILE H . . 7.000 4.668 3.498 5.545 . 0 0 "[ . 1 . ]" 1
242 1 45 ILE H 1 45 ILE MD . . 6.000 3.394 1.879 4.445 0.021 7 0 "[ . 1 . ]" 1
243 1 45 ILE H 1 45 ILE QG . . 7.000 2.336 1.831 4.034 0.069 5 0 "[ . 1 . ]" 1
244 1 45 ILE H 1 45 ILE MG . . 7.000 3.179 1.980 3.973 . 0 0 "[ . 1 . ]" 1
245 1 45 ILE HA 1 46 LYS H . . 3.000 2.383 2.158 3.077 0.077 1 0 "[ . 1 . ]" 1
246 1 45 ILE MG 1 46 LYS H . . 6.000 3.541 1.762 4.313 0.138 1 0 "[ . 1 . ]" 1
247 1 46 LYS HA 1 47 GLN H . . 4.000 2.756 2.173 3.616 . 0 0 "[ . 1 . ]" 1
248 1 47 GLN H 1 47 GLN QB . . 6.500 2.716 2.137 3.407 . 0 0 "[ . 1 . ]" 1
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