NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397346 |
1sx1   |
6191 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sx1
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 244
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 35.066
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0123
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.057 0.009 17 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 0.057 0.009 17 0 "[ . 1 . 2]"
1 6 ASP 0.517 0.037 19 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 1.037 0.037 19 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.310 0.015 14 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.004 0.004 17 0 "[ . 1 . 2]"
1 18 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.589 0.058 10 0 "[ . 1 . 2]"
1 20 HIS 0.678 0.058 10 0 "[ . 1 . 2]"
1 21 GLY 0.066 0.035 12 0 "[ . 1 . 2]"
1 22 ARG 0.112 0.035 12 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 LYS H1 1 1 LYS HA 2.830 . 3.860 2.616 2.266 2.941 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS H1 1 1 LYS QB 2.870 . 3.940 2.575 2.074 3.289 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 2 VAL H 2.400 . 3.000 2.353 2.143 2.946 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS QB 1 2 VAL H 3.430 . 5.060 3.264 1.988 3.911 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL HA 2.820 . 3.840 2.940 2.894 2.951 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL HB 2.670 . 3.530 2.929 2.684 3.082 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL QG 3.170 . 4.550 2.080 1.951 2.213 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 16 TYR QE 3.190 . 4.590 3.970 3.787 4.094 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL HB 1 3 GLY H 3.180 . 4.560 3.971 3.852 4.112 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL HB 1 16 TYR QE 3.850 . 6.000 4.533 4.390 4.682 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL QG 1 3 GLY H 3.900 . 6.000 1.960 1.866 2.155 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL QG 1 4 ARG QG 3.850 . 6.000 3.984 3.979 3.988 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL QG 1 6 ASP HB2 3.850 . 6.000 4.443 4.342 4.463 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL QG 1 6 ASP HB3 3.850 . 6.000 3.215 3.090 3.274 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL QG 1 8 CYS HA 3.850 . 6.000 4.096 3.806 4.327 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL QG 1 9 PRO QB 3.850 . 6.000 3.678 3.328 3.967 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL QG 1 9 PRO HD2 3.850 . 6.000 3.732 3.417 4.002 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL QG 1 9 PRO HD3 3.850 . 6.000 2.867 2.519 3.156 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 16 TYR H 3.900 . 6.000 4.471 4.463 4.485 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 16 TYR HB2 3.850 . 6.000 3.102 2.967 3.275 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL QG 1 16 TYR HB3 3.850 . 6.000 3.638 3.433 3.839 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 16 TYR QD 2.810 . 3.910 2.496 2.337 2.596 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 16 TYR QE 3.310 . 4.920 2.312 2.241 2.379 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLY H 1 4 ARG H 3.490 . 5.180 4.119 3.964 4.260 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLY H 1 5 ASN H 3.630 . 5.460 5.420 5.318 5.469 0.009 17 0 "[ . 1 . 2]" 1
26 1 3 GLY H 1 6 ASP HB2 3.540 . 5.280 4.803 4.544 5.085 . 0 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 6 ASP HB3 3.240 . 4.680 3.914 3.672 4.302 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLY QA 1 4 ARG H 2.730 . 3.650 2.238 2.186 2.305 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLY QA 1 6 ASP H 3.900 . 6.000 3.539 3.323 3.777 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG H 1 4 ARG HA 2.800 . 3.800 2.685 2.643 2.720 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG H 1 16 TYR QD 3.120 . 4.450 3.993 3.978 4.006 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 4 ARG QD 3.040 . 4.370 3.925 3.897 3.955 . 0 0 "[ . 1 . 2]" 1
33 1 4 ARG HA 1 5 ASN H 2.840 . 3.880 3.488 3.477 3.504 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG HA 1 16 TYR HB2 3.230 . 4.760 2.063 1.916 2.207 . 0 0 "[ . 1 . 2]" 1
35 1 4 ARG HA 1 16 TYR QD 2.600 . 3.500 2.626 2.276 3.051 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG HA 1 16 TYR QE 3.850 . 6.000 4.775 4.476 5.140 . 0 0 "[ . 1 . 2]" 1
37 1 4 ARG HA 1 17 LYS H 3.020 . 4.250 3.257 3.039 3.427 . 0 0 "[ . 1 . 2]" 1
38 1 4 ARG QB 1 4 ARG QD 2.990 . 4.280 2.057 1.943 2.308 . 0 0 "[ . 1 . 2]" 1
39 1 4 ARG QB 1 6 ASP H 3.900 . 6.000 4.479 4.428 4.520 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG QD 1 16 TYR QD 3.850 . 6.000 3.681 3.477 3.897 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG QG 1 5 ASN HA 3.290 . 4.880 4.364 4.306 4.383 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG QG 1 16 TYR QD 3.580 . 5.460 3.054 1.973 4.348 . 0 0 "[ . 1 . 2]" 1
43 1 5 ASN H 1 5 ASN HA 2.810 . 3.830 2.868 2.807 2.900 . 0 0 "[ . 1 . 2]" 1
44 1 5 ASN H 1 5 ASN HB2 2.960 . 4.120 2.374 2.238 2.666 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASN H 1 5 ASN HB3 2.550 . 3.300 2.794 2.542 2.878 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASN H 1 6 ASP H 2.620 . 3.450 2.614 2.506 2.745 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN H 1 15 LYS QB 3.610 . 5.420 4.838 4.791 4.853 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASN HA 1 5 ASN HB2 2.570 . 3.440 2.610 2.482 2.645 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASN HA 1 5 ASN HB3 2.600 . 3.500 2.997 2.985 3.026 . 0 0 "[ . 1 . 2]" 1
50 1 5 ASN HA 1 6 ASP H 3.130 . 4.460 3.275 3.259 3.352 . 0 0 "[ . 1 . 2]" 1
51 1 5 ASN HA 1 15 LYS QB 2.820 . 3.940 3.059 2.856 3.313 . 0 0 "[ . 1 . 2]" 1
52 1 5 ASN HA 1 15 LYS QG 2.870 . 4.040 3.291 2.634 3.604 . 0 0 "[ . 1 . 2]" 1
53 1 5 ASN HB2 1 6 ASP H 3.900 . 6.000 4.214 4.109 4.365 . 0 0 "[ . 1 . 2]" 1
54 1 6 ASP H 1 6 ASP HB2 2.960 . 4.130 2.991 2.927 3.124 . 0 0 "[ . 1 . 2]" 1
55 1 6 ASP H 1 6 ASP HB3 2.770 . 3.750 2.409 2.334 2.454 . 0 0 "[ . 1 . 2]" 1
56 1 6 ASP H 1 7 PRO QD 3.900 . 6.000 4.386 4.375 4.405 . 0 0 "[ . 1 . 2]" 1
57 1 6 ASP H 1 8 CYS H 3.900 . 6.000 6.026 6.017 6.037 0.037 19 0 "[ . 1 . 2]" 1
58 1 6 ASP HA 1 6 ASP HB2 2.350 . 3.000 2.399 2.353 2.409 . 0 0 "[ . 1 . 2]" 1
59 1 6 ASP HA 1 6 ASP HB3 2.500 . 3.290 3.023 3.012 3.026 . 0 0 "[ . 1 . 2]" 1
60 1 6 ASP HA 1 7 PRO QD 2.330 . 2.950 1.992 1.976 2.032 . 0 0 "[ . 1 . 2]" 1
61 1 6 ASP HA 1 7 PRO QG 3.290 . 4.880 3.889 3.874 3.941 . 0 0 "[ . 1 . 2]" 1
62 1 6 ASP HB2 1 7 PRO QD 2.680 . 3.660 3.271 3.263 3.287 . 0 0 "[ . 1 . 2]" 1
63 1 6 ASP HB3 1 7 PRO QD 3.150 . 4.600 3.768 3.751 3.834 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO HA 1 7 PRO QG 2.970 . 4.240 3.359 2.830 3.467 . 0 0 "[ . 1 . 2]" 1
65 1 7 PRO HA 1 8 CYS H 2.330 . 2.870 2.138 2.131 2.150 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO QB 1 8 CYS H 3.150 . 4.500 3.452 3.406 3.483 . 0 0 "[ . 1 . 2]" 1
67 1 7 PRO QB 1 13 GLY H 3.900 . 6.000 4.466 4.208 4.759 . 0 0 "[ . 1 . 2]" 1
68 1 7 PRO QG 1 8 CYS H 3.900 . 6.000 4.865 4.707 4.918 . 0 0 "[ . 1 . 2]" 1
69 1 8 CYS H 1 8 CYS HA 2.810 . 3.820 2.682 2.659 2.696 . 0 0 "[ . 1 . 2]" 1
70 1 8 CYS H 1 8 CYS HB2 2.560 . 3.320 2.184 2.147 2.233 . 0 0 "[ . 1 . 2]" 1
71 1 8 CYS H 1 8 CYS HB3 2.690 . 3.570 2.990 2.926 3.042 . 0 0 "[ . 1 . 2]" 1
72 1 8 CYS H 1 11 GLY H 3.900 . 6.000 5.294 5.078 5.457 . 0 0 "[ . 1 . 2]" 1
73 1 8 CYS H 1 14 LYS H 3.500 . 5.210 4.690 4.518 5.002 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS H 1 15 LYS QB 3.750 . 5.700 3.967 3.640 4.131 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS H 1 15 LYS QE 3.900 . 6.000 4.872 3.289 5.375 . 0 0 "[ . 1 . 2]" 1
76 1 8 CYS H 1 16 TYR H 3.100 . 4.400 3.268 3.131 3.572 . 0 0 "[ . 1 . 2]" 1
77 1 8 CYS H 1 16 TYR QD 3.440 . 5.090 4.545 4.502 4.570 . 0 0 "[ . 1 . 2]" 1
78 1 8 CYS HA 1 8 CYS HB3 2.620 . 3.540 2.995 2.985 3.008 . 0 0 "[ . 1 . 2]" 1
79 1 8 CYS HA 1 9 PRO HD2 2.290 . 2.870 2.101 2.048 2.188 . 0 0 "[ . 1 . 2]" 1
80 1 8 CYS HA 1 10 CYS H 3.780 . 5.760 3.845 3.794 3.901 . 0 0 "[ . 1 . 2]" 1
81 1 8 CYS HB2 1 9 PRO HD2 3.730 . 5.750 3.976 3.894 4.052 . 0 0 "[ . 1 . 2]" 1
82 1 8 CYS HB2 1 9 PRO HD3 3.530 . 5.360 4.968 4.905 5.035 . 0 0 "[ . 1 . 2]" 1
83 1 8 CYS HB2 1 10 CYS H 3.900 . 6.000 4.451 4.375 4.553 . 0 0 "[ . 1 . 2]" 1
84 1 8 CYS HB2 1 14 LYS H 3.830 . 5.860 4.497 4.246 4.664 . 0 0 "[ . 1 . 2]" 1
85 1 8 CYS HB2 1 15 LYS HA 3.350 . 5.000 3.520 3.262 3.682 . 0 0 "[ . 1 . 2]" 1
86 1 8 CYS HB2 1 16 TYR QD 3.520 . 5.340 3.599 3.477 3.716 . 0 0 "[ . 1 . 2]" 1
87 1 8 CYS HB2 1 19 CYS HB2 2.510 . 3.320 2.951 2.709 3.237 . 0 0 "[ . 1 . 2]" 1
88 1 8 CYS HB2 1 19 CYS HB3 2.170 . 2.630 2.366 2.167 2.538 . 0 0 "[ . 1 . 2]" 1
89 1 8 CYS HB2 1 20 HIS H 2.990 . 4.180 3.729 3.575 3.883 . 0 0 "[ . 1 . 2]" 1
90 1 8 CYS HB3 1 10 CYS H 3.410 . 5.020 3.106 3.042 3.207 . 0 0 "[ . 1 . 2]" 1
91 1 8 CYS HB3 1 11 GLY H 3.460 . 5.120 3.224 2.866 3.515 . 0 0 "[ . 1 . 2]" 1
92 1 8 CYS HB3 1 12 SER H 3.420 . 5.040 3.262 3.054 3.467 . 0 0 "[ . 1 . 2]" 1
93 1 8 CYS HB3 1 14 LYS H 3.500 . 5.210 4.478 4.296 4.905 . 0 0 "[ . 1 . 2]" 1
94 1 8 CYS HB3 1 19 CYS HB2 2.990 . 4.280 3.967 3.769 4.177 . 0 0 "[ . 1 . 2]" 1
95 1 8 CYS SG 1 10 CYS SG 3.750 3.600 3.900 3.590 3.585 3.597 0.015 14 0 "[ . 1 . 2]" 1
96 1 8 CYS SG 1 19 CYS SG 3.750 3.600 3.900 3.909 3.902 3.921 0.021 8 0 "[ . 1 . 2]" 1
97 1 8 CYS SG 1 20 HIS ND1 3.600 3.400 3.800 3.399 3.371 3.523 0.029 14 0 "[ . 1 . 2]" 1
98 1 9 PRO QB 1 9 PRO HD2 3.020 . 4.340 3.526 3.519 3.534 . 0 0 "[ . 1 . 2]" 1
99 1 9 PRO QB 1 9 PRO HD3 2.520 . 3.350 2.862 2.853 2.878 . 0 0 "[ . 1 . 2]" 1
100 1 9 PRO QB 1 10 CYS H 3.490 . 5.180 3.369 3.259 3.459 . 0 0 "[ . 1 . 2]" 1
101 1 9 PRO QB 1 16 TYR QE 3.850 . 6.000 4.765 4.733 4.771 . 0 0 "[ . 1 . 2]" 1
102 1 9 PRO HD2 1 16 TYR QD 2.950 . 4.200 2.301 2.143 2.442 . 0 0 "[ . 1 . 2]" 1
103 1 9 PRO HD2 1 16 TYR QE 3.850 . 6.000 2.569 2.470 2.655 . 0 0 "[ . 1 . 2]" 1
104 1 9 PRO HD3 1 16 TYR QD 2.710 . 3.730 3.270 3.139 3.336 . 0 0 "[ . 1 . 2]" 1
105 1 9 PRO HD3 1 16 TYR QE 3.270 . 4.840 3.680 3.508 3.837 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS H 1 10 CYS HA 2.790 . 3.770 2.786 2.777 2.798 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS H 1 10 CYS HB2 3.160 . 4.520 3.588 3.584 3.590 . 0 0 "[ . 1 . 2]" 1
108 1 10 CYS H 1 10 CYS HB3 2.820 . 3.840 2.447 2.413 2.477 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS H 1 11 GLY H 2.830 . 3.870 2.710 2.668 2.738 . 0 0 "[ . 1 . 2]" 1
110 1 10 CYS H 1 12 SER H 3.690 . 5.580 4.380 4.267 4.615 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS H 1 16 TYR QE 3.900 . 6.000 4.684 4.508 4.895 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS HA 1 10 CYS HB2 2.120 . 2.540 2.416 2.401 2.434 . 0 0 "[ . 1 . 2]" 1
113 1 10 CYS HA 1 10 CYS HB3 2.170 . 2.640 2.488 2.470 2.503 . 0 0 "[ . 1 . 2]" 1
114 1 10 CYS HA 1 11 GLY H 3.150 . 4.500 3.492 3.471 3.533 . 0 0 "[ . 1 . 2]" 1
115 1 10 CYS HA 1 20 HIS HE1 3.640 . 5.580 4.919 4.578 5.340 . 0 0 "[ . 1 . 2]" 1
116 1 10 CYS HB2 1 20 HIS HE1 2.750 . 3.800 2.905 2.602 3.247 . 0 0 "[ . 1 . 2]" 1
117 1 10 CYS HB3 1 20 HIS HE1 2.690 . 3.680 2.821 2.588 3.188 . 0 0 "[ . 1 . 2]" 1
118 1 10 CYS SG 1 19 CYS SG 3.750 3.600 3.900 3.845 3.612 3.905 0.005 15 0 "[ . 1 . 2]" 1
119 1 10 CYS SG 1 20 HIS ND1 3.600 3.400 3.800 3.801 3.751 3.811 0.011 9 0 "[ . 1 . 2]" 1
120 1 11 GLY H 1 11 GLY HA2 2.580 . 3.350 2.344 2.323 2.371 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLY H 1 11 GLY HA3 2.850 . 3.900 2.911 2.891 2.930 . 0 0 "[ . 1 . 2]" 1
122 1 11 GLY H 1 12 SER H 2.710 . 3.610 2.337 2.232 2.428 . 0 0 "[ . 1 . 2]" 1
123 1 11 GLY H 1 12 SER HA 3.800 . 5.800 4.968 4.879 5.048 . 0 0 "[ . 1 . 2]" 1
124 1 11 GLY H 1 12 SER QB 3.900 . 6.000 4.218 3.976 4.534 . 0 0 "[ . 1 . 2]" 1
125 1 11 GLY H 1 13 GLY H 3.460 . 5.130 4.115 3.890 4.419 . 0 0 "[ . 1 . 2]" 1
126 1 11 GLY HA3 1 12 SER H 3.320 . 4.840 3.514 3.487 3.542 . 0 0 "[ . 1 . 2]" 1
127 1 12 SER H 1 12 SER HA 2.780 . 3.760 2.910 2.909 2.911 . 0 0 "[ . 1 . 2]" 1
128 1 12 SER H 1 12 SER QB 2.800 . 3.800 2.343 2.154 2.738 . 0 0 "[ . 1 . 2]" 1
129 1 12 SER H 1 13 GLY H 2.830 . 3.870 2.326 2.248 2.536 . 0 0 "[ . 1 . 2]" 1
130 1 12 SER H 1 14 LYS H 3.640 . 5.480 4.199 4.036 4.385 . 0 0 "[ . 1 . 2]" 1
131 1 12 SER HA 1 12 SER QB 2.460 . 3.210 2.402 2.189 2.534 . 0 0 "[ . 1 . 2]" 1
132 1 12 SER HA 1 13 GLY H 3.190 . 4.580 3.530 3.486 3.574 . 0 0 "[ . 1 . 2]" 1
133 1 12 SER HA 1 14 LYS H 3.900 . 6.000 4.818 4.641 5.002 . 0 0 "[ . 1 . 2]" 1
134 1 12 SER QB 1 13 GLY H 3.610 . 5.420 2.842 2.358 3.499 . 0 0 "[ . 1 . 2]" 1
135 1 12 SER QB 1 14 LYS H 3.100 . 4.410 3.014 2.636 3.630 . 0 0 "[ . 1 . 2]" 1
136 1 13 GLY H 1 13 GLY HA2 2.880 . 3.960 2.563 2.488 2.669 . 0 0 "[ . 1 . 2]" 1
137 1 13 GLY H 1 13 GLY HA3 2.580 . 3.360 2.944 2.910 2.957 . 0 0 "[ . 1 . 2]" 1
138 1 13 GLY H 1 14 LYS H 2.540 . 3.270 2.386 2.106 2.694 . 0 0 "[ . 1 . 2]" 1
139 1 13 GLY HA2 1 14 LYS H 3.170 . 4.540 3.494 3.475 3.537 . 0 0 "[ . 1 . 2]" 1
140 1 13 GLY HA3 1 14 LYS H 3.100 . 4.410 2.946 2.824 2.996 . 0 0 "[ . 1 . 2]" 1
141 1 14 LYS H 1 14 LYS HA 2.810 . 3.830 2.907 2.892 2.924 . 0 0 "[ . 1 . 2]" 1
142 1 14 LYS H 1 14 LYS QB 2.770 . 3.750 2.455 2.119 2.632 . 0 0 "[ . 1 . 2]" 1
143 1 14 LYS H 1 14 LYS QG 2.850 . 3.900 2.624 1.980 3.475 . 0 0 "[ . 1 . 2]" 1
144 1 14 LYS H 1 19 CYS HB2 3.480 . 5.160 3.929 3.515 4.315 . 0 0 "[ . 1 . 2]" 1
145 1 14 LYS HA 1 14 LYS QD 3.850 . 6.000 3.776 3.068 4.210 . 0 0 "[ . 1 . 2]" 1
146 1 14 LYS HA 1 14 LYS QG 2.910 . 4.120 2.417 2.126 2.647 . 0 0 "[ . 1 . 2]" 1
147 1 14 LYS HA 1 15 LYS H 2.490 . 3.180 2.323 2.179 2.436 . 0 0 "[ . 1 . 2]" 1
148 1 14 LYS QB 1 19 CYS HB2 2.380 . 3.060 2.060 1.965 2.216 . 0 0 "[ . 1 . 2]" 1
149 1 14 LYS QB 1 20 HIS H 3.730 . 5.670 5.064 5.059 5.072 . 0 0 "[ . 1 . 2]" 1
150 1 14 LYS QD 1 14 LYS QG 2.350 . 3.000 2.054 2.030 2.092 . 0 0 "[ . 1 . 2]" 1
151 1 14 LYS QD 1 19 CYS HB2 3.310 . 4.920 3.693 2.792 4.387 . 0 0 "[ . 1 . 2]" 1
152 1 14 LYS QG 1 19 CYS HB2 3.250 . 4.790 4.046 3.611 4.280 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS H 1 15 LYS HA 2.800 . 3.800 2.848 2.780 2.898 . 0 0 "[ . 1 . 2]" 1
154 1 15 LYS H 1 15 LYS QB 3.230 . 4.670 2.490 2.238 2.883 . 0 0 "[ . 1 . 2]" 1
155 1 15 LYS H 1 15 LYS QD 3.310 . 4.820 2.952 1.887 3.798 . 0 0 "[ . 1 . 2]" 1
156 1 15 LYS H 1 15 LYS QG 3.200 . 4.600 2.547 1.894 3.486 . 0 0 "[ . 1 . 2]" 1
157 1 15 LYS H 1 16 TYR H 3.900 . 6.000 4.602 4.522 4.633 . 0 0 "[ . 1 . 2]" 1
158 1 15 LYS H 1 18 GLN H 3.780 . 5.760 4.027 3.772 4.179 . 0 0 "[ . 1 . 2]" 1
159 1 15 LYS HA 1 15 LYS QD 3.230 . 4.750 3.644 2.549 4.243 . 0 0 "[ . 1 . 2]" 1
160 1 15 LYS HA 1 15 LYS QG 2.940 . 4.180 2.746 2.251 3.412 . 0 0 "[ . 1 . 2]" 1
161 1 15 LYS HA 1 16 TYR H 2.400 . 3.000 2.447 2.366 2.630 . 0 0 "[ . 1 . 2]" 1
162 1 15 LYS QB 1 15 LYS QE 2.860 . 4.020 2.681 1.874 3.213 . 0 0 "[ . 1 . 2]" 1
163 1 15 LYS QB 1 15 LYS QG 2.250 . 2.800 2.021 2.003 2.036 . 0 0 "[ . 1 . 2]" 1
164 1 15 LYS QB 1 16 TYR H 3.250 . 4.700 2.341 2.082 2.491 . 0 0 "[ . 1 . 2]" 1
165 1 15 LYS QG 1 16 TYR H 3.210 . 4.630 3.753 3.493 4.146 . 0 0 "[ . 1 . 2]" 1
166 1 16 TYR H 1 16 TYR HA 2.830 . 3.850 2.740 2.708 2.819 . 0 0 "[ . 1 . 2]" 1
167 1 16 TYR H 1 16 TYR HB2 2.540 . 3.270 2.096 2.061 2.151 . 0 0 "[ . 1 . 2]" 1
168 1 16 TYR H 1 16 TYR HB3 2.630 . 3.460 3.092 2.963 3.216 . 0 0 "[ . 1 . 2]" 1
169 1 16 TYR H 1 16 TYR QD 3.070 . 4.340 3.686 3.470 3.871 . 0 0 "[ . 1 . 2]" 1
170 1 16 TYR H 1 17 LYS H 2.910 . 4.020 3.105 2.879 3.208 . 0 0 "[ . 1 . 2]" 1
171 1 16 TYR H 1 18 GLN H 3.620 . 5.440 3.974 3.746 4.167 . 0 0 "[ . 1 . 2]" 1
172 1 16 TYR H 1 19 CYS H 3.900 . 6.000 4.752 4.474 5.267 . 0 0 "[ . 1 . 2]" 1
173 1 16 TYR HA 1 16 TYR HB2 2.300 . 2.900 2.719 2.678 2.772 . 0 0 "[ . 1 . 2]" 1
174 1 16 TYR HA 1 16 TYR HB3 2.500 . 3.290 2.949 2.913 2.970 . 0 0 "[ . 1 . 2]" 1
175 1 16 TYR HA 1 16 TYR QD 2.540 . 3.390 1.911 1.850 1.980 . 0 0 "[ . 1 . 2]" 1
176 1 16 TYR HA 1 17 LYS H 3.900 . 6.000 3.572 3.566 3.576 . 0 0 "[ . 1 . 2]" 1
177 1 16 TYR HA 1 21 GLY H 3.800 . 5.800 2.469 2.131 3.431 . 0 0 "[ . 1 . 2]" 1
178 1 16 TYR HB2 1 16 TYR QD 2.630 . 3.570 2.756 2.743 2.767 . 0 0 "[ . 1 . 2]" 1
179 1 16 TYR HB2 1 17 LYS H 3.200 . 4.600 3.176 3.056 3.306 . 0 0 "[ . 1 . 2]" 1
180 1 16 TYR HB3 1 16 TYR QD 2.610 . 3.530 2.327 2.305 2.350 . 0 0 "[ . 1 . 2]" 1
181 1 16 TYR HB3 1 17 LYS H 2.830 . 3.850 2.127 1.963 2.254 . 0 0 "[ . 1 . 2]" 1
182 1 16 TYR QD 1 17 LYS H 3.250 . 4.700 4.085 3.912 4.188 . 0 0 "[ . 1 . 2]" 1
183 1 16 TYR QD 1 20 HIS H 3.170 . 4.540 3.882 3.554 4.048 . 0 0 "[ . 1 . 2]" 1
184 1 16 TYR QD 1 21 GLY H 2.940 . 4.080 2.899 2.642 3.149 . 0 0 "[ . 1 . 2]" 1
185 1 16 TYR QD 1 21 GLY HA2 3.580 . 5.460 3.158 2.771 3.934 . 0 0 "[ . 1 . 2]" 1
186 1 16 TYR QD 1 21 GLY HA3 3.720 . 5.740 2.900 2.458 3.535 . 0 0 "[ . 1 . 2]" 1
187 1 16 TYR QE 1 20 HIS H 3.560 . 5.320 4.729 4.638 4.763 . 0 0 "[ . 1 . 2]" 1
188 1 16 TYR QE 1 20 HIS QB 3.040 . 4.380 2.754 2.547 3.000 . 0 0 "[ . 1 . 2]" 1
189 1 16 TYR QE 1 21 GLY H 3.570 . 5.340 3.734 3.163 4.022 . 0 0 "[ . 1 . 2]" 1
190 1 16 TYR QE 1 21 GLY HA2 3.310 . 4.910 3.227 2.713 3.919 . 0 0 "[ . 1 . 2]" 1
191 1 16 TYR QE 1 21 GLY HA3 3.630 . 5.560 3.982 3.751 4.285 . 0 0 "[ . 1 . 2]" 1
192 1 17 LYS H 1 17 LYS HA 2.790 . 3.780 2.763 2.732 2.817 . 0 0 "[ . 1 . 2]" 1
193 1 17 LYS H 1 17 LYS QB 2.900 . 4.000 2.547 2.319 2.680 . 0 0 "[ . 1 . 2]" 1
194 1 17 LYS H 1 17 LYS QD 3.860 . 5.920 3.849 2.814 4.436 . 0 0 "[ . 1 . 2]" 1
195 1 17 LYS H 1 17 LYS QG 3.020 . 4.250 2.178 1.972 2.634 . 0 0 "[ . 1 . 2]" 1
196 1 17 LYS H 1 18 GLN H 2.810 . 3.810 2.767 2.600 2.858 . 0 0 "[ . 1 . 2]" 1
197 1 17 LYS H 1 19 CYS H 3.900 . 6.000 4.205 4.076 4.423 . 0 0 "[ . 1 . 2]" 1
198 1 17 LYS HA 1 17 LYS QB 2.430 . 3.160 2.175 2.168 2.182 . 0 0 "[ . 1 . 2]" 1
199 1 17 LYS HA 1 18 GLN H 3.010 . 4.220 3.468 3.427 3.514 . 0 0 "[ . 1 . 2]" 1
200 1 17 LYS HA 1 19 CYS H 3.310 . 4.830 4.118 3.571 4.834 0.004 17 0 "[ . 1 . 2]" 1
201 1 17 LYS QD 1 18 GLN H 3.360 . 4.920 3.890 3.280 4.385 . 0 0 "[ . 1 . 2]" 1
202 1 17 LYS QD 1 18 GLN QG 3.850 . 6.000 3.147 1.913 4.740 . 0 0 "[ . 1 . 2]" 1
203 1 17 LYS QE 1 17 LYS QG 3.330 . 4.960 2.128 1.951 2.368 . 0 0 "[ . 1 . 2]" 1
204 1 17 LYS QG 1 18 GLN H 3.150 . 4.500 2.224 2.062 2.427 . 0 0 "[ . 1 . 2]" 1
205 1 17 LYS QG 1 18 GLN QG 3.160 . 4.620 2.608 1.961 3.681 . 0 0 "[ . 1 . 2]" 1
206 1 18 GLN H 1 18 GLN HA 2.810 . 3.820 2.914 2.906 2.931 . 0 0 "[ . 1 . 2]" 1
207 1 18 GLN H 1 18 GLN QB 2.870 . 3.940 2.458 2.128 2.637 . 0 0 "[ . 1 . 2]" 1
208 1 18 GLN H 1 18 GLN QG 3.130 . 4.460 2.667 2.044 3.846 . 0 0 "[ . 1 . 2]" 1
209 1 18 GLN H 1 19 CYS H 2.390 . 2.980 2.404 2.184 2.667 . 0 0 "[ . 1 . 2]" 1
210 1 18 GLN H 1 19 CYS HA 3.740 . 5.680 5.013 4.897 5.119 . 0 0 "[ . 1 . 2]" 1
211 1 18 GLN HA 1 19 CYS H 3.000 . 4.200 3.357 3.088 3.535 . 0 0 "[ . 1 . 2]" 1
212 1 18 GLN QB 1 19 CYS HB2 2.780 . 3.860 3.500 3.473 3.574 . 0 0 "[ . 1 . 2]" 1
213 1 19 CYS H 1 19 CYS HA 2.810 . 3.830 2.919 2.898 2.940 . 0 0 "[ . 1 . 2]" 1
214 1 19 CYS H 1 19 CYS HB2 2.810 . 3.830 2.887 2.509 3.164 . 0 0 "[ . 1 . 2]" 1
215 1 19 CYS H 1 19 CYS HB3 2.770 . 3.750 2.813 2.575 3.037 . 0 0 "[ . 1 . 2]" 1
216 1 19 CYS H 1 20 HIS H 2.980 . 4.170 3.428 2.688 3.763 . 0 0 "[ . 1 . 2]" 1
217 1 19 CYS H 1 22 ARG H 3.650 . 5.500 3.698 2.536 5.525 0.025 12 0 "[ . 1 . 2]" 1
218 1 19 CYS HA 1 19 CYS HB2 2.310 . 2.910 2.543 2.493 2.579 . 0 0 "[ . 1 . 2]" 1
219 1 19 CYS HA 1 20 HIS H 2.890 . 3.970 3.401 3.324 3.563 . 0 0 "[ . 1 . 2]" 1
220 1 19 CYS HB2 1 20 HIS H 2.560 . 3.320 3.328 3.311 3.378 0.058 10 0 "[ . 1 . 2]" 1
221 1 19 CYS HB3 1 20 HIS H 2.280 . 2.760 1.812 1.778 1.839 0.022 10 0 "[ . 1 . 2]" 1
222 1 19 CYS SG 1 20 HIS ND1 3.600 3.400 3.800 3.718 3.588 3.818 0.018 14 0 "[ . 1 . 2]" 1
223 1 20 HIS H 1 20 HIS HA 2.830 . 3.870 2.835 2.759 2.948 . 0 0 "[ . 1 . 2]" 1
224 1 20 HIS H 1 20 HIS QB 2.600 . 3.400 2.315 2.201 2.431 . 0 0 "[ . 1 . 2]" 1
225 1 20 HIS H 1 20 HIS HD2 3.500 . 5.200 4.972 4.503 5.229 0.029 14 0 "[ . 1 . 2]" 1
226 1 20 HIS H 1 21 GLY H 2.520 . 3.240 2.655 1.978 2.991 . 0 0 "[ . 1 . 2]" 1
227 1 20 HIS H 1 22 ARG H 3.690 . 5.580 4.292 3.701 5.383 . 0 0 "[ . 1 . 2]" 1
228 1 20 HIS HA 1 20 HIS QB 2.400 . 3.110 2.444 2.406 2.481 . 0 0 "[ . 1 . 2]" 1
229 1 20 HIS HA 1 20 HIS HD2 2.820 . 3.940 3.133 2.773 3.574 . 0 0 "[ . 1 . 2]" 1
230 1 20 HIS HA 1 22 ARG H 3.640 . 5.480 3.950 3.571 4.539 . 0 0 "[ . 1 . 2]" 1
231 1 20 HIS QB 1 20 HIS HD2 2.660 . 3.620 2.766 2.648 2.896 . 0 0 "[ . 1 . 2]" 1
232 1 20 HIS QB 1 21 GLY H 3.800 . 5.800 2.590 1.988 2.998 . 0 0 "[ . 1 . 2]" 1
233 1 20 HIS QB 1 22 ARG H 3.560 . 5.320 4.547 4.383 4.743 . 0 0 "[ . 1 . 2]" 1
234 1 21 GLY H 1 21 GLY HA2 2.880 . 3.960 2.710 2.293 2.799 . 0 0 "[ . 1 . 2]" 1
235 1 21 GLY H 1 22 ARG H 2.920 . 4.040 2.959 2.755 4.075 0.035 12 0 "[ . 1 . 2]" 1
236 1 21 GLY HA2 1 22 ARG H 2.940 . 4.090 3.495 3.463 3.553 . 0 0 "[ . 1 . 2]" 1
237 1 21 GLY HA3 1 22 ARG H 3.020 . 4.250 2.888 2.306 3.036 . 0 0 "[ . 1 . 2]" 1
238 1 21 GLY HA3 1 22 ARG QB 3.850 . 6.000 4.450 3.817 4.910 . 0 0 "[ . 1 . 2]" 1
239 1 22 ARG H 1 22 ARG HA 2.790 . 3.790 2.681 2.272 2.947 . 0 0 "[ . 1 . 2]" 1
240 1 22 ARG H 1 22 ARG QB 2.790 . 3.790 2.538 2.072 3.166 . 0 0 "[ . 1 . 2]" 1
241 1 22 ARG H 1 22 ARG QG 3.110 . 4.420 3.599 1.979 3.943 . 0 0 "[ . 1 . 2]" 1
242 1 22 ARG HA 1 22 ARG QD 3.850 . 6.000 3.484 2.566 4.135 . 0 0 "[ . 1 . 2]" 1
243 1 22 ARG HA 1 22 ARG QG 3.470 . 5.240 2.233 2.022 3.341 . 0 0 "[ . 1 . 2]" 1
244 1 22 ARG QB 1 22 ARG QD 3.150 . 4.590 2.060 1.941 2.367 . 0 0 "[ . 1 . 2]" 1
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