NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614498 |
1ro3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ro3
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 242
_Distance_constraint_stats_list.Viol_count 883
_Distance_constraint_stats_list.Viol_total 1840.300
_Distance_constraint_stats_list.Viol_max 0.520
_Distance_constraint_stats_list.Viol_rms 0.0594
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0190
_Distance_constraint_stats_list.Viol_average_violations_only 0.1042
_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 GLU 0.889 0.127 11 0 "[ . 1 . 2]"
1 2 CYS 0.086 0.047 8 0 "[ . 1 . 2]"
1 3 GLU 0.377 0.306 8 0 "[ . 1 . 2]"
1 4 SER 0.725 0.306 8 0 "[ . 1 . 2]"
1 5 GLY 0.188 0.082 5 0 "[ . 1 . 2]"
1 6 PRO 3.642 0.277 14 0 "[ . 1 . 2]"
1 7 CYS 4.033 0.245 14 0 "[ . 1 . 2]"
1 8 CYS 0.422 0.151 10 0 "[ . 1 . 2]"
1 9 ARG 1.794 0.120 12 0 "[ . 1 . 2]"
1 10 ASN 0.265 0.061 5 0 "[ . 1 . 2]"
1 11 CYS 0.054 0.047 8 0 "[ . 1 . 2]"
1 12 LYS 0.212 0.039 20 0 "[ . 1 . 2]"
1 13 PHE 1.959 0.172 16 0 "[ . 1 . 2]"
1 14 LEU 2.500 0.172 12 0 "[ . 1 . 2]"
1 15 LYS 1.622 0.193 6 0 "[ . 1 . 2]"
1 16 GLU 2.717 0.172 16 0 "[ . 1 . 2]"
1 17 GLY 0.972 0.190 12 0 "[ . 1 . 2]"
1 18 THR 14.163 0.501 15 1 "[ . 1 + 2]"
1 19 ILE 6.701 0.444 15 0 "[ . 1 . 2]"
1 20 CYS 8.308 0.501 15 1 "[ . 1 + 2]"
1 21 LYS 2.688 0.258 12 0 "[ . 1 . 2]"
1 22 ARG 2.416 0.498 12 0 "[ . 1 . 2]"
1 23 ALA 9.503 0.367 17 0 "[ . 1 . 2]"
1 24 ARG 0.492 0.076 10 0 "[ . 1 . 2]"
1 25 GLY 0.616 0.193 14 0 "[ . 1 . 2]"
1 26 ASP 6.534 0.459 6 0 "[ . 1 . 2]"
1 27 ASP 2.082 0.141 10 0 "[ . 1 . 2]"
1 28 MET 6.840 0.498 12 0 "[ . 1 . 2]"
1 29 ASP 2.477 0.240 19 0 "[ . 1 . 2]"
1 30 ASP 8.397 0.520 12 1 "[ . 1 + . 2]"
1 31 TYR 4.935 0.218 12 0 "[ . 1 . 2]"
1 32 CYS 11.161 0.414 15 0 "[ . 1 . 2]"
1 33 ASN 1.736 0.235 20 0 "[ . 1 . 2]"
1 34 GLY 2.469 0.245 14 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 THR 0.988 0.092 13 0 "[ . 1 . 2]"
1 37 CYS 2.546 0.235 20 0 "[ . 1 . 2]"
1 38 ASP 0.733 0.175 19 0 "[ . 1 . 2]"
1 39 CYS 3.953 0.320 14 0 "[ . 1 . 2]"
1 40 PRO 14.044 0.520 12 1 "[ . 1 + . 2]"
1 41 ARG 11.842 0.444 15 0 "[ . 1 . 2]"
1 42 ASN 7.761 0.350 17 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 HIS 15.771 0.459 6 0 "[ . 1 . 2]"
1 45 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLY 2.414 0.217 18 0 "[ . 1 . 2]"
1 47 PRO 0.699 0.185 9 0 "[ . 1 . 2]"
1 48 ALA 7.231 0.414 10 0 "[ . 1 . 2]"
1 49 THR 2.026 0.206 3 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLU HA 1 2 CYS HA . . 5.000 4.505 4.276 4.880 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU HA 1 3 GLU H . . 5.000 4.119 3.106 5.000 0.000 10 0 "[ . 1 . 2]" 1
3 1 1 GLU HA 1 4 SER H . . 5.000 4.130 2.979 5.019 0.019 20 0 "[ . 1 . 2]" 1
4 1 1 GLU HA 1 36 THR HA . . 5.000 4.847 4.342 5.092 0.092 13 0 "[ . 1 . 2]" 1
5 1 1 GLU HA 1 37 CYS H . . 5.000 3.315 2.526 5.084 0.084 19 0 "[ . 1 . 2]" 1
6 1 1 GLU HA 1 37 CYS HA . . 5.000 4.919 4.259 5.127 0.127 11 0 "[ . 1 . 2]" 1
7 1 2 CYS CB 1 11 CYS SG . . 3.100 3.068 2.892 3.102 0.002 12 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 4 SER H . . 5.000 3.903 2.681 5.032 0.032 6 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 11 CYS HB3 . . 5.000 4.320 3.594 5.047 0.047 8 0 "[ . 1 . 2]" 1
10 1 2 CYS SG 1 11 CYS CB . . 3.100 3.026 2.833 3.100 0.000 10 0 "[ . 1 . 2]" 1
11 1 2 CYS SG 1 11 CYS SG . . 2.100 1.887 1.716 2.101 0.001 3 0 "[ . 1 . 2]" 1
12 1 3 GLU H 1 5 GLY H . . 5.000 3.545 2.477 4.997 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU HA 1 4 SER HA . . 5.000 4.550 4.251 4.846 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU HA 1 4 SER HB3 . . 5.000 4.762 4.202 5.306 0.306 8 0 "[ . 1 . 2]" 1
15 1 3 GLU HA 1 5 GLY H . . 5.000 4.574 3.633 5.026 0.026 10 0 "[ . 1 . 2]" 1
16 1 3 GLU HB3 1 4 SER HB3 . . 6.750 4.541 3.342 6.324 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 36 THR HA . . 5.000 4.832 3.794 5.091 0.091 8 0 "[ . 1 . 2]" 1
18 1 4 SER HA 1 5 GLY QA . . 5.880 4.256 3.943 4.586 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER HB3 1 5 GLY HA2 . . 6.750 5.124 3.857 6.125 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER HB3 1 5 GLY HA3 . . 6.750 5.116 4.146 6.144 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 36 THR HA . . 5.000 4.001 1.907 5.082 0.082 5 0 "[ . 1 . 2]" 1
22 1 6 PRO HA 1 7 CYS HA . . 5.000 4.496 4.366 4.642 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO HA 1 32 CYS H . . 5.000 5.182 5.107 5.277 0.277 14 0 "[ . 1 . 2]" 1
24 1 6 PRO HB3 1 32 CYS HB3 . . 6.750 3.724 3.161 4.154 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HB3 1 35 LYS H . . 5.000 2.459 1.858 3.408 . 0 0 "[ . 1 . 2]" 1
26 1 7 CYS CB 1 32 CYS SG . . 3.100 3.080 2.989 3.104 0.004 6 0 "[ . 1 . 2]" 1
27 1 7 CYS H 1 33 ASN H . . 5.000 3.968 3.647 4.688 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS H 1 34 GLY QA . . 5.880 6.003 5.876 6.125 0.245 14 0 "[ . 1 . 2]" 1
29 1 7 CYS HA 1 13 PHE HA . . 5.000 3.933 3.277 4.207 . 0 0 "[ . 1 . 2]" 1
30 1 7 CYS HA 1 16 GLU HA . . 5.000 4.932 4.271 5.135 0.135 5 0 "[ . 1 . 2]" 1
31 1 7 CYS HA 1 16 GLU HG3 . . 5.000 4.983 4.545 5.087 0.087 6 0 "[ . 1 . 2]" 1
32 1 7 CYS HA 1 31 TYR QD . . 5.000 4.725 4.020 5.075 0.075 3 0 "[ . 1 . 2]" 1
33 1 7 CYS HA 1 32 CYS HA . . 5.000 3.480 3.157 4.039 . 0 0 "[ . 1 . 2]" 1
34 1 7 CYS HA 1 32 CYS HB3 . . 5.000 1.887 1.526 2.329 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS HA 1 37 CYS HA . . 5.000 4.779 4.498 5.055 0.055 8 0 "[ . 1 . 2]" 1
36 1 7 CYS SG 1 32 CYS CB . . 3.100 2.872 2.550 3.101 0.001 20 0 "[ . 1 . 2]" 1
37 1 7 CYS SG 1 32 CYS SG . . 2.100 2.070 1.942 2.103 0.003 14 0 "[ . 1 . 2]" 1
38 1 8 CYS CB 1 37 CYS SG . . 3.100 3.035 2.601 3.105 0.005 15 0 "[ . 1 . 2]" 1
39 1 8 CYS H 1 13 PHE H . . 5.000 4.603 4.129 5.151 0.151 10 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 13 PHE HD1 . . 5.000 3.999 3.304 4.628 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 32 CYS HB3 . . 5.000 3.433 2.820 3.650 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS HA 1 13 PHE HA . . 5.000 1.894 1.227 2.446 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HA 1 37 CYS HB3 . . 5.000 4.657 4.186 5.033 0.033 11 0 "[ . 1 . 2]" 1
44 1 8 CYS SG 1 37 CYS CB . . 3.100 2.924 2.534 3.102 0.002 3 0 "[ . 1 . 2]" 1
45 1 8 CYS SG 1 37 CYS SG . . 2.100 1.822 1.375 2.101 0.001 4 0 "[ . 1 . 2]" 1
46 1 9 ARG H 1 10 ASN H . . 5.000 3.196 2.329 4.290 . 0 0 "[ . 1 . 2]" 1
47 1 9 ARG HA 1 9 ARG HD3 . . 5.000 4.568 2.983 5.025 0.025 12 0 "[ . 1 . 2]" 1
48 1 9 ARG HA 1 18 THR HB . . 5.000 4.759 3.891 5.049 0.049 13 0 "[ . 1 . 2]" 1
49 1 9 ARG HA 1 30 ASP H . . 5.000 4.703 3.320 5.094 0.094 8 0 "[ . 1 . 2]" 1
50 1 9 ARG HA 1 40 PRO HD3 . . 5.000 4.845 4.050 5.120 0.120 12 0 "[ . 1 . 2]" 1
51 1 9 ARG HD3 1 10 ASN HD21 . . 6.730 3.356 1.941 5.537 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG HD3 1 10 ASN HD22 . . 6.730 3.482 1.846 6.258 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG HE 1 10 ASN HD21 . . 5.000 4.679 3.445 5.061 0.061 5 0 "[ . 1 . 2]" 1
54 1 9 ARG HE 1 10 ASN HD22 . . 5.000 4.627 3.826 5.022 0.022 14 0 "[ . 1 . 2]" 1
55 1 9 ARG HE 1 12 LYS H . . 5.000 4.638 4.008 5.038 0.038 11 0 "[ . 1 . 2]" 1
56 1 9 ARG HE 1 13 PHE H . . 5.000 3.813 2.172 4.993 . 0 0 "[ . 1 . 2]" 1
57 1 9 ARG HE 1 13 PHE HD1 . . 5.000 4.692 3.930 5.049 0.049 16 0 "[ . 1 . 2]" 1
58 1 9 ARG HE 1 15 LYS H . . 5.000 4.992 4.659 5.105 0.105 13 0 "[ . 1 . 2]" 1
59 1 10 ASN HD21 1 12 LYS H . . 5.000 4.265 2.961 4.957 . 0 0 "[ . 1 . 2]" 1
60 1 10 ASN HD22 1 12 LYS H . . 5.000 4.388 3.493 5.039 0.039 20 0 "[ . 1 . 2]" 1
61 1 13 PHE HD1 1 14 LEU HA . . 5.000 4.495 4.035 5.011 0.011 3 0 "[ . 1 . 2]" 1
62 1 13 PHE HD1 1 15 LYS H . . 5.000 3.612 2.580 4.497 . 0 0 "[ . 1 . 2]" 1
63 1 13 PHE HD1 1 15 LYS HA . . 5.000 4.214 3.607 4.904 . 0 0 "[ . 1 . 2]" 1
64 1 13 PHE HD1 1 16 GLU HA . . 5.000 5.074 4.984 5.172 0.172 16 0 "[ . 1 . 2]" 1
65 1 13 PHE HE1 1 15 LYS H . . 5.000 3.516 2.668 4.804 . 0 0 "[ . 1 . 2]" 1
66 1 13 PHE HE1 1 31 TYR QD . . 5.000 4.365 3.066 5.006 0.006 19 0 "[ . 1 . 2]" 1
67 1 14 LEU H 1 15 LYS H . . 5.000 2.964 2.309 3.699 . 0 0 "[ . 1 . 2]" 1
68 1 14 LEU H 1 32 CYS H . . 5.000 5.103 4.997 5.172 0.172 12 0 "[ . 1 . 2]" 1
69 1 14 LEU HB3 1 18 THR HB . . 5.000 4.074 3.529 4.678 . 0 0 "[ . 1 . 2]" 1
70 1 14 LEU HB3 1 30 ASP H . . 5.000 4.712 4.236 5.061 0.061 11 0 "[ . 1 . 2]" 1
71 1 14 LEU HG 1 15 LYS H . . 5.000 3.889 2.836 4.703 . 0 0 "[ . 1 . 2]" 1
72 1 14 LEU HG 1 18 THR HB . . 5.000 4.430 2.654 5.083 0.083 19 0 "[ . 1 . 2]" 1
73 1 15 LYS H 1 16 GLU H . . 5.000 3.181 1.763 3.608 . 0 0 "[ . 1 . 2]" 1
74 1 15 LYS H 1 16 GLU HA . . 5.000 4.175 3.669 4.383 . 0 0 "[ . 1 . 2]" 1
75 1 15 LYS H 1 18 THR HB . . 5.000 5.014 4.614 5.193 0.193 6 0 "[ . 1 . 2]" 1
76 1 16 GLU H 1 17 GLY H . . 5.000 4.023 3.505 4.540 . 0 0 "[ . 1 . 2]" 1
77 1 16 GLU HA 1 31 TYR QD . . 5.000 2.123 1.303 3.019 . 0 0 "[ . 1 . 2]" 1
78 1 17 GLY H 1 18 THR HA . . 5.000 4.495 4.255 4.986 . 0 0 "[ . 1 . 2]" 1
79 1 17 GLY H 1 18 THR HB . . 5.000 4.679 4.470 5.008 0.008 16 0 "[ . 1 . 2]" 1
80 1 17 GLY H 1 31 TYR H . . 5.000 4.967 4.604 5.190 0.190 12 0 "[ . 1 . 2]" 1
81 1 17 GLY H 1 31 TYR HA . . 5.000 3.804 2.833 4.516 . 0 0 "[ . 1 . 2]" 1
82 1 17 GLY H 1 31 TYR HB3 . . 5.000 2.953 2.368 3.614 . 0 0 "[ . 1 . 2]" 1
83 1 17 GLY H 1 31 TYR QD . . 5.000 2.609 1.924 3.010 . 0 0 "[ . 1 . 2]" 1
84 1 17 GLY H 1 31 TYR QE . . 5.000 4.617 4.099 5.007 0.007 6 0 "[ . 1 . 2]" 1
85 1 17 GLY H 1 32 CYS H . . 5.000 4.307 3.355 4.867 . 0 0 "[ . 1 . 2]" 1
86 1 17 GLY QA 1 18 THR HA . . 5.880 4.089 3.960 4.216 . 0 0 "[ . 1 . 2]" 1
87 1 17 GLY QA 1 31 TYR QD . . 5.880 3.911 2.925 4.265 . 0 0 "[ . 1 . 2]" 1
88 1 18 THR HA 1 29 ASP HA . . 5.000 5.073 4.687 5.240 0.240 19 0 "[ . 1 . 2]" 1
89 1 18 THR HA 1 29 ASP HB3 . . 5.000 3.777 3.406 4.451 . 0 0 "[ . 1 . 2]" 1
90 1 18 THR HA 1 30 ASP HA . . 5.000 4.964 4.564 5.191 0.191 6 0 "[ . 1 . 2]" 1
91 1 18 THR HB 1 19 ILE H . . 5.000 3.534 1.678 4.455 . 0 0 "[ . 1 . 2]" 1
92 1 18 THR HB 1 20 CYS HA . . 5.000 5.239 4.906 5.501 0.501 15 1 "[ . 1 + 2]" 1
93 1 18 THR HB 1 29 ASP HA . . 5.000 4.914 4.460 5.155 0.155 18 0 "[ . 1 . 2]" 1
94 1 18 THR HB 1 29 ASP HB3 . . 5.000 3.233 2.739 3.411 . 0 0 "[ . 1 . 2]" 1
95 1 18 THR HB 1 30 ASP HA . . 5.000 2.987 2.688 3.351 . 0 0 "[ . 1 . 2]" 1
96 1 18 THR HB 1 31 TYR H . . 5.000 2.800 2.216 3.435 . 0 0 "[ . 1 . 2]" 1
97 1 18 THR HB 1 32 CYS H . . 5.000 5.218 5.098 5.414 0.414 15 0 "[ . 1 . 2]" 1
98 1 19 ILE H 1 29 ASP H . . 5.000 3.389 1.911 4.841 . 0 0 "[ . 1 . 2]" 1
99 1 19 ILE H 1 30 ASP H . . 5.000 4.009 1.915 5.048 0.048 15 0 "[ . 1 . 2]" 1
100 1 19 ILE H 1 31 TYR H . . 5.000 3.777 2.570 4.964 . 0 0 "[ . 1 . 2]" 1
101 1 19 ILE HA 1 20 CYS HA . . 5.000 4.305 4.265 4.409 . 0 0 "[ . 1 . 2]" 1
102 1 19 ILE HA 1 30 ASP HA . . 5.000 3.813 2.967 4.596 . 0 0 "[ . 1 . 2]" 1
103 1 19 ILE HA 1 31 TYR QD . . 5.000 3.132 2.702 3.763 . 0 0 "[ . 1 . 2]" 1
104 1 19 ILE HA 1 41 ARG H . . 5.000 3.275 2.487 3.864 . 0 0 "[ . 1 . 2]" 1
105 1 19 ILE HA 1 42 ASN QD . . 5.870 3.870 2.503 4.530 . 0 0 "[ . 1 . 2]" 1
106 1 19 ILE HA 1 44 HIS HE1 . . 5.000 4.210 3.466 4.743 . 0 0 "[ . 1 . 2]" 1
107 1 19 ILE HB 1 41 ARG H . . 5.000 5.109 4.342 5.277 0.277 10 0 "[ . 1 . 2]" 1
108 1 19 ILE HG13 1 21 LYS H . . 5.000 4.067 3.307 4.591 . 0 0 "[ . 1 . 2]" 1
109 1 19 ILE HG13 1 23 ALA H . . 5.000 4.810 3.865 5.113 0.113 17 0 "[ . 1 . 2]" 1
110 1 19 ILE HG13 1 27 ASP HA . . 5.000 4.605 2.383 5.118 0.118 6 0 "[ . 1 . 2]" 1
111 1 19 ILE HG13 1 41 ARG H . . 5.000 5.066 4.786 5.195 0.195 9 0 "[ . 1 . 2]" 1
112 1 19 ILE HG13 1 41 ARG HA . . 5.000 4.925 4.495 5.444 0.444 15 0 "[ . 1 . 2]" 1
113 1 19 ILE HG13 1 41 ARG HG3 . . 6.750 4.126 2.517 4.856 . 0 0 "[ . 1 . 2]" 1
114 1 19 ILE HG13 1 42 ASN HA . . 5.000 1.643 1.141 1.866 . 0 0 "[ . 1 . 2]" 1
115 1 19 ILE HG13 1 42 ASN HB3 . . 6.750 3.212 2.135 3.618 . 0 0 "[ . 1 . 2]" 1
116 1 19 ILE HG13 1 42 ASN HD21 . . 6.730 4.335 3.350 4.772 . 0 0 "[ . 1 . 2]" 1
117 1 19 ILE HG13 1 42 ASN HD22 . . 6.730 5.928 4.911 6.330 . 0 0 "[ . 1 . 2]" 1
118 1 19 ILE HG13 1 43 PRO HD3 . . 6.750 3.627 3.426 3.878 . 0 0 "[ . 1 . 2]" 1
119 1 19 ILE HG13 1 44 HIS HD2 . . 5.000 4.300 3.719 4.952 . 0 0 "[ . 1 . 2]" 1
120 1 19 ILE HG13 1 44 HIS HE1 . . 5.000 1.482 1.147 1.958 . 0 0 "[ . 1 . 2]" 1
121 1 20 CYS CB 1 39 CYS SG . . 3.100 2.589 2.237 3.074 . 0 0 "[ . 1 . 2]" 1
122 1 20 CYS H 1 31 TYR QD . . 5.000 4.182 3.551 5.218 0.218 12 0 "[ . 1 . 2]" 1
123 1 20 CYS H 1 41 ARG H . . 5.000 2.044 0.999 2.675 . 0 0 "[ . 1 . 2]" 1
124 1 20 CYS H 1 48 ALA H . . 5.000 5.040 4.575 5.212 0.212 10 0 "[ . 1 . 2]" 1
125 1 20 CYS HA 1 21 LYS HA . . 5.000 4.600 4.483 4.712 . 0 0 "[ . 1 . 2]" 1
126 1 20 CYS HA 1 40 PRO HA . . 5.000 5.001 4.211 5.142 0.142 13 0 "[ . 1 . 2]" 1
127 1 20 CYS HA 1 49 THR HB . . 4.500 4.503 4.497 4.505 0.005 10 0 "[ . 1 . 2]" 1
128 1 20 CYS SG 1 39 CYS CB . . 3.100 2.855 2.262 3.103 0.003 15 0 "[ . 1 . 2]" 1
129 1 20 CYS SG 1 39 CYS SG . . 2.100 1.936 1.336 2.101 0.001 16 0 "[ . 1 . 2]" 1
130 1 21 LYS H 1 44 HIS HE1 . . 5.000 5.111 4.881 5.258 0.258 12 0 "[ . 1 . 2]" 1
131 1 21 LYS HB3 1 23 ALA H . . 5.000 4.494 3.727 5.147 0.147 7 0 "[ . 1 . 2]" 1
132 1 22 ARG H 1 23 ALA H . . 5.000 3.890 2.735 4.253 . 0 0 "[ . 1 . 2]" 1
133 1 22 ARG H 1 28 MET H . . 5.000 2.628 1.212 5.498 0.498 12 0 "[ . 1 . 2]" 1
134 1 22 ARG HA 1 44 HIS HD2 . . 5.000 1.632 1.252 2.286 . 0 0 "[ . 1 . 2]" 1
135 1 22 ARG HD3 1 23 ALA H . . 5.000 3.282 2.287 3.642 . 0 0 "[ . 1 . 2]" 1
136 1 22 ARG HE 1 23 ALA H . . 5.000 4.453 3.195 5.057 0.057 11 0 "[ . 1 . 2]" 1
137 1 22 ARG HE 1 24 ARG HE . . 5.000 3.873 3.291 5.036 0.036 14 0 "[ . 1 . 2]" 1
138 1 22 ARG HE 1 26 ASP H . . 5.000 4.465 1.501 5.052 0.052 17 0 "[ . 1 . 2]" 1
139 1 22 ARG HE 1 28 MET H . . 5.000 4.778 4.227 5.069 0.069 15 0 "[ . 1 . 2]" 1
140 1 22 ARG HE 1 44 HIS HE1 . . 5.000 3.489 2.683 5.179 0.179 15 0 "[ . 1 . 2]" 1
141 1 23 ALA H 1 24 ARG HE . . 5.000 4.951 4.551 5.076 0.076 10 0 "[ . 1 . 2]" 1
142 1 23 ALA H 1 25 GLY H . . 5.000 4.166 3.830 4.729 . 0 0 "[ . 1 . 2]" 1
143 1 23 ALA H 1 27 ASP HB3 . . 5.000 5.013 3.936 5.141 0.141 10 0 "[ . 1 . 2]" 1
144 1 23 ALA H 1 42 ASN HA . . 5.000 4.386 4.151 4.676 . 0 0 "[ . 1 . 2]" 1
145 1 23 ALA H 1 42 ASN HB3 . . 5.000 4.195 3.659 5.032 0.032 18 0 "[ . 1 . 2]" 1
146 1 23 ALA H 1 44 HIS H . . 5.000 3.898 3.575 4.123 . 0 0 "[ . 1 . 2]" 1
147 1 23 ALA H 1 44 HIS HA . . 5.000 5.156 4.767 5.367 0.367 17 0 "[ . 1 . 2]" 1
148 1 23 ALA H 1 44 HIS HB3 . . 5.000 3.733 3.233 4.001 . 0 0 "[ . 1 . 2]" 1
149 1 23 ALA H 1 44 HIS HE1 . . 5.000 4.933 4.642 5.160 0.160 18 0 "[ . 1 . 2]" 1
150 1 23 ALA H 1 45 LYS H . . 5.000 4.039 3.502 4.455 . 0 0 "[ . 1 . 2]" 1
151 1 23 ALA H 1 46 GLY H . . 5.000 5.120 5.031 5.217 0.217 18 0 "[ . 1 . 2]" 1
152 1 23 ALA H 1 47 PRO HB3 . . 5.000 4.055 3.430 5.031 0.031 18 0 "[ . 1 . 2]" 1
153 1 23 ALA H 1 47 PRO HG3 . . 5.000 2.304 1.457 3.057 . 0 0 "[ . 1 . 2]" 1
154 1 23 ALA HA 1 25 GLY H . . 5.000 4.009 3.409 5.109 0.109 15 0 "[ . 1 . 2]" 1
155 1 23 ALA MB 1 24 ARG HA . . 6.030 3.647 3.517 3.853 . 0 0 "[ . 1 . 2]" 1
156 1 23 ALA MB 1 27 ASP HA . . 6.030 5.226 4.713 5.938 . 0 0 "[ . 1 . 2]" 1
157 1 23 ALA MB 1 42 ASN HA . . 6.030 4.992 4.253 5.594 . 0 0 "[ . 1 . 2]" 1
158 1 23 ALA MB 1 43 PRO HA . . 6.030 5.362 4.751 5.919 . 0 0 "[ . 1 . 2]" 1
159 1 23 ALA MB 1 44 HIS HA . . 6.030 4.037 3.408 4.889 . 0 0 "[ . 1 . 2]" 1
160 1 23 ALA MB 1 44 HIS HE1 . . 6.030 5.589 4.911 6.052 0.022 16 0 "[ . 1 . 2]" 1
161 1 23 ALA MB 1 46 GLY QA . . 6.910 4.040 2.876 4.525 . 0 0 "[ . 1 . 2]" 1
162 1 24 ARG HA 1 25 GLY QA . . 5.880 4.285 4.232 4.321 . 0 0 "[ . 1 . 2]" 1
163 1 24 ARG HE 1 44 HIS HA . . 5.000 2.685 1.851 3.424 . 0 0 "[ . 1 . 2]" 1
164 1 24 ARG HE 1 44 HIS HE1 . . 5.000 4.642 3.996 5.059 0.059 14 0 "[ . 1 . 2]" 1
165 1 25 GLY H 1 26 ASP HA . . 5.000 4.266 3.920 5.193 0.193 14 0 "[ . 1 . 2]" 1
166 1 26 ASP H 1 44 HIS HD2 . . 5.000 3.782 2.871 4.535 . 0 0 "[ . 1 . 2]" 1
167 1 26 ASP HA 1 44 HIS HD2 . . 5.000 5.265 4.765 5.459 0.459 6 0 "[ . 1 . 2]" 1
168 1 27 ASP H 1 28 MET H . . 5.000 4.464 4.206 4.672 . 0 0 "[ . 1 . 2]" 1
169 1 27 ASP HA 1 44 HIS HD2 . . 5.000 3.480 2.920 3.686 . 0 0 "[ . 1 . 2]" 1
170 1 28 MET H 1 29 ASP H . . 5.000 2.733 2.107 3.383 . 0 0 "[ . 1 . 2]" 1
171 1 28 MET H 1 42 ASN HA . . 5.000 5.239 5.065 5.350 0.350 17 0 "[ . 1 . 2]" 1
172 1 28 MET HG3 1 44 HIS HE1 . . 5.000 4.921 4.264 5.085 0.085 6 0 "[ . 1 . 2]" 1
173 1 29 ASP HA 1 30 ASP HA . . 5.000 4.727 4.581 4.843 . 0 0 "[ . 1 . 2]" 1
174 1 30 ASP H 1 31 TYR H . . 5.000 3.794 3.468 4.156 . 0 0 "[ . 1 . 2]" 1
175 1 30 ASP HA 1 40 PRO HA . . 5.000 5.346 5.119 5.520 0.520 12 1 "[ . 1 + . 2]" 1
176 1 31 TYR H 1 40 PRO HA . . 5.000 4.872 4.381 5.101 0.101 17 0 "[ . 1 . 2]" 1
177 1 31 TYR QD 1 32 CYS HA . . 5.000 4.545 4.277 4.764 . 0 0 "[ . 1 . 2]" 1
178 1 31 TYR QD 1 42 ASN H . . 5.000 4.770 4.492 5.119 0.119 18 0 "[ . 1 . 2]" 1
179 1 31 TYR QD 1 42 ASN QD . . 5.870 4.688 4.101 5.022 . 0 0 "[ . 1 . 2]" 1
180 1 31 TYR QE 1 34 GLY H . . 5.000 4.823 4.543 4.957 . 0 0 "[ . 1 . 2]" 1
181 1 31 TYR QE 1 42 ASN H . . 5.000 4.975 4.517 5.143 0.143 2 0 "[ . 1 . 2]" 1
182 1 31 TYR QE 1 42 ASN QD . . 5.870 5.119 4.595 5.439 . 0 0 "[ . 1 . 2]" 1
183 1 31 TYR QE 1 49 THR H . . 5.000 5.097 4.993 5.206 0.206 3 0 "[ . 1 . 2]" 1
184 1 32 CYS HA 1 34 GLY H . . 5.000 3.879 3.130 4.733 . 0 0 "[ . 1 . 2]" 1
185 1 32 CYS HA 1 37 CYS H . . 5.000 4.819 3.270 5.132 0.132 3 0 "[ . 1 . 2]" 1
186 1 32 CYS HA 1 37 CYS HB3 . . 5.000 3.563 2.486 4.427 . 0 0 "[ . 1 . 2]" 1
187 1 32 CYS HA 1 38 ASP H . . 5.000 4.726 4.292 5.100 0.100 1 0 "[ . 1 . 2]" 1
188 1 32 CYS HB3 1 37 CYS HA . . 5.000 4.147 3.472 4.465 . 0 0 "[ . 1 . 2]" 1
189 1 33 ASN H 1 35 LYS H . . 5.000 3.070 2.580 4.469 . 0 0 "[ . 1 . 2]" 1
190 1 33 ASN H 1 37 CYS HA . . 5.000 4.501 3.904 5.235 0.235 20 0 "[ . 1 . 2]" 1
191 1 33 ASN HB3 1 40 PRO HA . . 5.000 3.514 2.903 4.864 . 0 0 "[ . 1 . 2]" 1
192 1 33 ASN QD 1 35 LYS H . . 5.870 3.750 2.869 4.771 . 0 0 "[ . 1 . 2]" 1
193 1 33 ASN QD 1 40 PRO HA . . 5.870 3.168 1.655 4.145 . 0 0 "[ . 1 . 2]" 1
194 1 33 ASN QD 1 42 ASN H . . 5.870 5.807 4.971 6.028 0.158 16 0 "[ . 1 . 2]" 1
195 1 33 ASN QD 1 42 ASN QD . . 6.730 4.760 4.100 5.471 . 0 0 "[ . 1 . 2]" 1
196 1 33 ASN QD 1 49 THR H . . 5.870 3.615 2.465 4.344 . 0 0 "[ . 1 . 2]" 1
197 1 33 ASN HD21 1 36 THR H . . 5.000 4.222 3.040 5.043 0.043 11 0 "[ . 1 . 2]" 1
198 1 33 ASN HD21 1 40 PRO HD3 . . 6.730 5.875 4.998 6.710 . 0 0 "[ . 1 . 2]" 1
199 1 33 ASN HD22 1 36 THR H . . 5.000 3.479 1.984 5.016 0.016 19 0 "[ . 1 . 2]" 1
200 1 33 ASN HD22 1 40 PRO HD3 . . 6.730 6.040 4.891 6.758 0.028 12 0 "[ . 1 . 2]" 1
201 1 34 GLY H 1 35 LYS H . . 5.000 2.698 1.885 3.500 . 0 0 "[ . 1 . 2]" 1
202 1 35 LYS H 1 36 THR HA . . 5.000 4.319 3.723 4.719 . 0 0 "[ . 1 . 2]" 1
203 1 36 THR HB 1 37 CYS H . . 5.000 3.609 2.622 4.533 . 0 0 "[ . 1 . 2]" 1
204 1 37 CYS H 1 38 ASP HA . . 5.000 4.816 4.256 5.175 0.175 19 0 "[ . 1 . 2]" 1
205 1 38 ASP HA 1 40 PRO HD3 . . 5.000 3.184 2.733 3.862 . 0 0 "[ . 1 . 2]" 1
206 1 39 CYS H 1 41 ARG H . . 5.000 5.182 5.012 5.320 0.320 14 0 "[ . 1 . 2]" 1
207 1 39 CYS HB3 1 42 ASN HD21 . . 6.750 6.379 4.558 6.863 0.113 6 0 "[ . 1 . 2]" 1
208 1 39 CYS HB3 1 42 ASN HD22 . . 6.750 5.910 4.156 6.442 . 0 0 "[ . 1 . 2]" 1
209 1 40 PRO HA 1 42 ASN QD . . 5.870 2.927 2.024 3.909 . 0 0 "[ . 1 . 2]" 1
210 1 40 PRO HA 1 48 ALA H . . 5.000 5.247 5.036 5.414 0.414 10 0 "[ . 1 . 2]" 1
211 1 41 ARG H 1 41 ARG HG3 . . 5.000 4.542 4.304 4.781 . 0 0 "[ . 1 . 2]" 1
212 1 41 ARG H 1 42 ASN H . . 5.000 2.507 1.605 4.532 . 0 0 "[ . 1 . 2]" 1
213 1 41 ARG H 1 42 ASN QD . . 5.870 1.924 1.452 3.649 . 0 0 "[ . 1 . 2]" 1
214 1 41 ARG H 1 48 ALA H . . 5.000 4.582 4.026 5.373 0.373 6 0 "[ . 1 . 2]" 1
215 1 41 ARG HA 1 42 ASN HA . . 5.000 4.405 4.302 4.502 . 0 0 "[ . 1 . 2]" 1
216 1 41 ARG HA 1 44 HIS HE1 . . 5.000 5.059 4.660 5.283 0.283 6 0 "[ . 1 . 2]" 1
217 1 41 ARG HA 1 48 ALA HA . . 5.000 4.085 3.254 4.860 . 0 0 "[ . 1 . 2]" 1
218 1 41 ARG HA 1 48 ALA MB . . 6.030 5.023 4.340 5.694 . 0 0 "[ . 1 . 2]" 1
219 1 41 ARG HA 1 49 THR H . . 5.000 3.846 2.973 5.018 0.018 14 0 "[ . 1 . 2]" 1
220 1 41 ARG HG3 1 42 ASN H . . 5.000 4.208 2.309 4.777 . 0 0 "[ . 1 . 2]" 1
221 1 41 ARG HG3 1 42 ASN HA . . 5.000 4.379 3.022 5.148 0.148 10 0 "[ . 1 . 2]" 1
222 1 41 ARG HG3 1 43 PRO HD3 . . 5.000 2.873 2.341 3.246 . 0 0 "[ . 1 . 2]" 1
223 1 42 ASN H 1 43 PRO HA . . 5.000 4.278 3.919 4.589 . 0 0 "[ . 1 . 2]" 1
224 1 42 ASN H 1 43 PRO HD3 . . 5.000 2.373 1.510 2.925 . 0 0 "[ . 1 . 2]" 1
225 1 42 ASN H 1 44 HIS H . . 5.000 4.840 4.511 5.027 0.027 13 0 "[ . 1 . 2]" 1
226 1 42 ASN HA 1 44 HIS H . . 5.000 3.648 3.042 4.014 . 0 0 "[ . 1 . 2]" 1
227 1 42 ASN HA 1 48 ALA H . . 5.000 4.500 3.908 4.844 . 0 0 "[ . 1 . 2]" 1
228 1 42 ASN HA 1 48 ALA MB . . 6.030 5.384 5.018 5.891 . 0 0 "[ . 1 . 2]" 1
229 1 42 ASN HB3 1 43 PRO HD3 . . 6.750 4.711 4.622 4.796 . 0 0 "[ . 1 . 2]" 1
230 1 42 ASN HB3 1 47 PRO HB3 . . 6.750 3.890 3.183 4.483 . 0 0 "[ . 1 . 2]" 1
231 1 42 ASN QD 1 48 ALA H . . 5.870 2.188 1.298 3.428 . 0 0 "[ . 1 . 2]" 1
232 1 42 ASN QD 1 49 THR H . . 5.870 1.958 1.483 2.783 . 0 0 "[ . 1 . 2]" 1
233 1 42 ASN QD 1 49 THR HB . . 5.870 2.400 1.965 3.618 . 0 0 "[ . 1 . 2]" 1
234 1 42 ASN HD21 1 48 ALA MB . . 6.030 4.205 3.345 5.169 . 0 0 "[ . 1 . 2]" 1
235 1 42 ASN HD22 1 48 ALA MB . . 6.030 3.849 3.291 4.753 . 0 0 "[ . 1 . 2]" 1
236 1 43 PRO HA 1 48 ALA MB . . 6.030 2.568 1.688 3.710 . 0 0 "[ . 1 . 2]" 1
237 1 43 PRO HD3 1 44 HIS HE1 . . 5.000 3.130 2.782 3.521 . 0 0 "[ . 1 . 2]" 1
238 1 44 HIS H 1 46 GLY H . . 5.000 4.350 3.467 5.012 0.012 6 0 "[ . 1 . 2]" 1
239 1 44 HIS H 1 46 GLY QA . . 5.880 4.990 4.652 5.369 . 0 0 "[ . 1 . 2]" 1
240 1 44 HIS H 1 48 ALA MB . . 6.030 4.409 3.710 5.293 . 0 0 "[ . 1 . 2]" 1
241 1 44 HIS HA 1 47 PRO HD3 . . 5.000 4.796 4.423 5.185 0.185 9 0 "[ . 1 . 2]" 1
242 1 44 HIS HD2 1 45 LYS H . . 5.000 4.481 4.245 4.701 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Sunday, June 30, 2024 5:04:08 PM GMT (wattos1)