NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624436 |
5ujh   |
30233 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ujh
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 48
_Distance_constraint_stats_list.Viol_total 4.056
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0042
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.189 0.010 20 0 "[ . 1 . 2]"
1 6 TYR 0.190 0.010 20 0 "[ . 1 . 2]"
1 7 THR 0.000 0.000 18 0 "[ . 1 . 2]"
1 8 CYS 0.002 0.001 17 0 "[ . 1 . 2]"
1 9 ARG 0.005 0.002 20 0 "[ . 1 . 2]"
1 10 PRO 0.002 0.002 19 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 0.006 0.002 20 0 "[ . 1 . 2]"
1 13 THR 0.002 0.001 20 0 "[ . 1 . 2]"
1 14 CYS 0.004 0.001 20 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.002 0.001 10 0 "[ . 1 . 2]"
1 17 GLY 0.001 0.001 10 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 0.000 0.000 12 0 "[ . 1 . 2]"
1 20 GLY 0.001 0.001 19 0 "[ . 1 . 2]"
1 21 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 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 CYS HA 1 2 PRO HD2 . . 3.350 2.509 2.508 2.510 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 2 PRO HD3 . . 3.010 2.347 2.347 2.348 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 2 PRO QG . . 4.430 4.072 4.071 4.072 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HA 1 3 ASP H . . 4.860 4.280 4.272 4.282 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB2 1 2 PRO HD2 . . 3.740 3.595 3.589 3.599 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB2 1 2 PRO HD3 . . 4.820 4.683 4.679 4.685 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB2 1 3 ASP H . . 4.580 3.928 3.909 3.940 . 0 0 "[ . 1 . 2]" 1
8 1 1 CYS HB2 1 14 CYS HB3 . . 3.880 3.217 3.149 3.307 . 0 0 "[ . 1 . 2]" 1
9 1 1 CYS HB3 1 2 PRO QB . . 5.340 4.701 4.698 4.704 . 0 0 "[ . 1 . 2]" 1
10 1 1 CYS HB3 1 2 PRO HD2 . . 3.460 2.020 2.002 2.030 . 0 0 "[ . 1 . 2]" 1
11 1 1 CYS HB3 1 2 PRO HD3 . . 4.020 3.463 3.449 3.472 . 0 0 "[ . 1 . 2]" 1
12 1 1 CYS HB3 1 14 CYS HB2 . . 4.390 4.255 4.221 4.290 . 0 0 "[ . 1 . 2]" 1
13 1 2 PRO HA 1 3 ASP H . . 3.540 3.530 3.529 3.531 . 0 0 "[ . 1 . 2]" 1
14 1 2 PRO QB 1 3 ASP H . . 3.630 3.172 3.170 3.180 . 0 0 "[ . 1 . 2]" 1
15 1 2 PRO HB2 1 3 ASP H . . 4.180 3.298 3.296 3.307 . 0 0 "[ . 1 . 2]" 1
16 1 2 PRO HB3 1 3 ASP H . . 4.180 4.120 4.117 4.125 . 0 0 "[ . 1 . 2]" 1
17 1 2 PRO HD2 1 3 ASP H . . 4.050 2.646 2.646 2.647 . 0 0 "[ . 1 . 2]" 1
18 1 2 PRO HD3 1 3 ASP H . . 4.060 3.835 3.835 3.836 . 0 0 "[ . 1 . 2]" 1
19 1 2 PRO QG 1 3 ASP H . . 4.220 2.307 2.304 2.317 . 0 0 "[ . 1 . 2]" 1
20 1 3 ASP H 1 3 ASP HB2 . . 3.170 2.238 2.150 2.247 . 0 0 "[ . 1 . 2]" 1
21 1 3 ASP H 1 3 ASP HB3 . . 3.690 3.526 3.464 3.532 . 0 0 "[ . 1 . 2]" 1
22 1 3 ASP HA 1 4 PRO HD2 . . 3.940 2.511 2.510 2.512 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASP HA 1 4 PRO HD3 . . 3.940 2.347 2.346 2.348 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASP HA 1 4 PRO QG . . 4.880 4.073 4.072 4.073 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASP HB2 1 4 PRO HD2 . . 4.890 3.594 3.588 3.637 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASP HB2 1 4 PRO QD . . 4.140 3.484 3.479 3.521 . 0 0 "[ . 1 . 2]" 1
27 1 3 ASP HB2 1 4 PRO HD3 . . 4.890 4.681 4.679 4.700 . 0 0 "[ . 1 . 2]" 1
28 1 3 ASP HB3 1 4 PRO HD2 . . 4.220 2.016 2.001 2.170 . 0 0 "[ . 1 . 2]" 1
29 1 3 ASP HB3 1 4 PRO QD . . 3.620 2.003 1.988 2.153 . 0 0 "[ . 1 . 2]" 1
30 1 3 ASP HB3 1 4 PRO HD3 . . 4.220 3.460 3.448 3.584 . 0 0 "[ . 1 . 2]" 1
31 1 4 PRO HA 1 5 VAL HA . . 4.890 4.852 4.851 4.854 . 0 0 "[ . 1 . 2]" 1
32 1 4 PRO QB 1 5 VAL H . . 3.680 3.175 3.172 3.180 . 0 0 "[ . 1 . 2]" 1
33 1 4 PRO HB2 1 5 VAL H . . 4.250 3.301 3.297 3.308 . 0 0 "[ . 1 . 2]" 1
34 1 4 PRO HB3 1 5 VAL H . . 4.250 4.122 4.120 4.125 . 0 0 "[ . 1 . 2]" 1
35 1 4 PRO QD 1 5 VAL H . . 4.320 2.602 2.601 2.603 . 0 0 "[ . 1 . 2]" 1
36 1 4 PRO QG 1 5 VAL H . . 3.460 2.310 2.306 2.318 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL H 1 5 VAL MG1 . . 3.240 2.079 1.926 2.205 . 0 0 "[ . 1 . 2]" 1
38 1 5 VAL H 1 5 VAL MG2 . . 3.650 2.375 2.305 2.408 . 0 0 "[ . 1 . 2]" 1
39 1 5 VAL HA 1 5 VAL MG1 . . 3.250 2.357 2.313 2.419 . 0 0 "[ . 1 . 2]" 1
40 1 5 VAL HA 1 5 VAL MG2 . . 3.340 3.186 3.184 3.190 . 0 0 "[ . 1 . 2]" 1
41 1 5 VAL HA 1 6 TYR H . . 3.280 2.582 2.582 2.583 . 0 0 "[ . 1 . 2]" 1
42 1 5 VAL HA 1 6 TYR HA . . 4.510 4.304 4.304 4.306 . 0 0 "[ . 1 . 2]" 1
43 1 5 VAL HA 1 6 TYR HB2 . . 5.480 5.264 5.263 5.265 . 0 0 "[ . 1 . 2]" 1
44 1 5 VAL HA 1 6 TYR QD . . 5.260 4.467 4.466 4.468 . 0 0 "[ . 1 . 2]" 1
45 1 5 VAL HA 1 6 TYR QE . . 5.420 5.155 5.154 5.156 . 0 0 "[ . 1 . 2]" 1
46 1 5 VAL HB 1 6 TYR H . . 3.600 2.075 2.073 2.076 . 0 0 "[ . 1 . 2]" 1
47 1 5 VAL HB 1 6 TYR QD . . 4.470 3.241 3.239 3.242 . 0 0 "[ . 1 . 2]" 1
48 1 5 VAL HB 1 6 TYR QE . . 4.590 4.551 4.549 4.552 . 0 0 "[ . 1 . 2]" 1
49 1 5 VAL MG1 1 6 TYR QD . . 4.790 4.507 4.482 4.522 . 0 0 "[ . 1 . 2]" 1
50 1 5 VAL MG1 1 6 TYR QE . . 5.140 5.041 5.000 5.060 . 0 0 "[ . 1 . 2]" 1
51 1 5 VAL MG2 1 6 TYR QD . . 4.530 3.978 3.976 3.983 . 0 0 "[ . 1 . 2]" 1
52 1 5 VAL MG2 1 6 TYR QE . . 5.500 5.509 5.509 5.510 0.010 20 0 "[ . 1 . 2]" 1
53 1 5 VAL MG2 1 7 THR H . . 5.060 4.948 4.843 5.059 . 0 0 "[ . 1 . 2]" 1
54 1 6 TYR H 1 6 TYR HB2 . . 3.410 2.704 2.703 2.705 . 0 0 "[ . 1 . 2]" 1
55 1 6 TYR H 1 6 TYR HB3 . . 3.670 3.578 3.578 3.579 . 0 0 "[ . 1 . 2]" 1
56 1 6 TYR H 1 6 TYR QD . . 3.910 2.417 2.416 2.418 . 0 0 "[ . 1 . 2]" 1
57 1 6 TYR H 1 7 THR MG . . 5.380 5.278 5.219 5.377 . 0 0 "[ . 1 . 2]" 1
58 1 6 TYR HA 1 6 TYR QD . . 3.200 2.812 2.810 2.814 . 0 0 "[ . 1 . 2]" 1
59 1 6 TYR HA 1 6 TYR QE . . 4.760 4.711 4.710 4.712 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR HA 1 7 THR H . . 2.740 2.186 2.147 2.278 . 0 0 "[ . 1 . 2]" 1
61 1 6 TYR HA 1 7 THR HA . . 5.050 4.358 4.350 4.369 . 0 0 "[ . 1 . 2]" 1
62 1 6 TYR HB2 1 7 THR H . . 4.270 3.980 3.737 4.118 . 0 0 "[ . 1 . 2]" 1
63 1 6 TYR HB2 1 22 GLY HA2 . . 5.260 3.784 3.459 4.095 . 0 0 "[ . 1 . 2]" 1
64 1 6 TYR HB2 1 22 GLY HA3 . . 4.720 3.643 3.086 4.211 . 0 0 "[ . 1 . 2]" 1
65 1 6 TYR HB3 1 7 THR H . . 3.810 3.107 2.777 3.319 . 0 0 "[ . 1 . 2]" 1
66 1 6 TYR QD 1 7 THR H . . 4.560 4.218 4.076 4.324 . 0 0 "[ . 1 . 2]" 1
67 1 6 TYR QD 1 7 THR MG . . 5.500 5.436 5.347 5.500 . 18 0 "[ . 1 . 2]" 1
68 1 6 TYR QD 1 16 ARG HA . . 4.850 3.526 3.052 3.751 . 0 0 "[ . 1 . 2]" 1
69 1 6 TYR QD 1 16 ARG QB . . 4.650 4.512 3.928 4.650 0.000 10 0 "[ . 1 . 2]" 1
70 1 6 TYR QD 1 22 GLY HA2 . . 5.440 3.586 3.206 4.015 . 0 0 "[ . 1 . 2]" 1
71 1 6 TYR QE 1 16 ARG HA . . 5.070 4.632 4.136 4.842 . 0 0 "[ . 1 . 2]" 1
72 1 6 TYR QE 1 17 GLY HA2 . . 5.500 4.277 3.382 5.162 . 0 0 "[ . 1 . 2]" 1
73 1 7 THR H 1 7 THR HB . . 3.710 3.660 3.648 3.686 . 0 0 "[ . 1 . 2]" 1
74 1 7 THR H 1 7 THR MG . . 3.610 2.344 2.146 2.518 . 0 0 "[ . 1 . 2]" 1
75 1 7 THR H 1 8 CYS H . . 4.630 4.494 4.435 4.527 . 0 0 "[ . 1 . 2]" 1
76 1 7 THR HA 1 7 THR HB . . 2.540 2.418 2.384 2.461 . 0 0 "[ . 1 . 2]" 1
77 1 7 THR HA 1 7 THR MG . . 3.300 2.373 2.303 2.431 . 0 0 "[ . 1 . 2]" 1
78 1 7 THR HA 1 8 CYS H . . 2.740 2.150 2.142 2.156 . 0 0 "[ . 1 . 2]" 1
79 1 7 THR HA 1 8 CYS HA . . 5.430 4.389 4.387 4.393 . 0 0 "[ . 1 . 2]" 1
80 1 7 THR HB 1 8 CYS H . . 3.660 3.301 3.240 3.441 . 0 0 "[ . 1 . 2]" 1
81 1 7 THR HB 1 8 CYS HA . . 4.900 4.792 4.690 4.896 . 0 0 "[ . 1 . 2]" 1
82 1 7 THR MG 1 8 CYS H . . 4.320 4.075 3.994 4.136 . 0 0 "[ . 1 . 2]" 1
83 1 8 CYS H 1 8 CYS HB2 . . 3.360 2.583 2.506 2.617 . 0 0 "[ . 1 . 2]" 1
84 1 8 CYS H 1 8 CYS HB3 . . 3.230 2.872 2.845 2.883 . 0 0 "[ . 1 . 2]" 1
85 1 8 CYS HA 1 9 ARG H . . 2.660 2.426 2.422 2.428 . 0 0 "[ . 1 . 2]" 1
86 1 8 CYS HA 1 14 CYS HB2 . . 5.170 5.145 5.058 5.171 0.001 15 0 "[ . 1 . 2]" 1
87 1 8 CYS HA 1 14 CYS HB3 . . 4.540 4.383 4.308 4.414 . 0 0 "[ . 1 . 2]" 1
88 1 8 CYS HB2 1 9 ARG H . . 4.000 3.957 3.954 3.960 . 0 0 "[ . 1 . 2]" 1
89 1 8 CYS HB3 1 9 ARG H . . 3.560 3.176 3.171 3.192 . 0 0 "[ . 1 . 2]" 1
90 1 8 CYS HB3 1 9 ARG HA . . 5.140 4.942 4.941 4.950 . 0 0 "[ . 1 . 2]" 1
91 1 8 CYS HB3 1 12 GLN HB3 . . 5.170 4.959 4.846 5.162 . 0 0 "[ . 1 . 2]" 1
92 1 8 CYS HB3 1 13 THR HA . . 4.700 4.606 4.525 4.651 . 0 0 "[ . 1 . 2]" 1
93 1 8 CYS HB3 1 14 CYS HA . . 4.860 2.761 2.658 2.828 . 0 0 "[ . 1 . 2]" 1
94 1 8 CYS HB3 1 14 CYS HB2 . . 3.490 3.484 3.462 3.491 0.001 17 0 "[ . 1 . 2]" 1
95 1 9 ARG H 1 9 ARG HB2 . . 3.150 2.247 2.239 2.249 . 0 0 "[ . 1 . 2]" 1
96 1 9 ARG H 1 9 ARG HB3 . . 3.630 3.529 3.525 3.531 . 0 0 "[ . 1 . 2]" 1
97 1 9 ARG H 1 9 ARG QG . . 3.430 2.836 2.677 3.431 0.001 13 0 "[ . 1 . 2]" 1
98 1 9 ARG H 1 12 GLN HB2 . . 3.980 3.568 3.422 3.654 . 0 0 "[ . 1 . 2]" 1
99 1 9 ARG H 1 12 GLN HB3 . . 5.050 4.787 4.696 4.977 . 0 0 "[ . 1 . 2]" 1
100 1 9 ARG H 1 12 GLN QG . . 5.110 4.991 4.829 5.101 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG HA 1 9 ARG QD . . 4.250 3.559 2.725 3.873 . 0 0 "[ . 1 . 2]" 1
102 1 9 ARG HA 1 9 ARG QG . . 3.730 2.179 2.135 2.284 . 0 0 "[ . 1 . 2]" 1
103 1 9 ARG HA 1 10 PRO HD2 . . 3.220 2.510 2.510 2.511 . 0 0 "[ . 1 . 2]" 1
104 1 9 ARG HA 1 10 PRO HD3 . . 2.840 2.348 2.347 2.348 . 0 0 "[ . 1 . 2]" 1
105 1 9 ARG HA 1 10 PRO HG3 . . 4.820 4.542 4.541 4.542 . 0 0 "[ . 1 . 2]" 1
106 1 9 ARG HB2 1 9 ARG QG . . 2.680 2.245 2.132 2.405 . 0 0 "[ . 1 . 2]" 1
107 1 9 ARG HB2 1 10 PRO HD2 . . 4.090 3.587 3.586 3.591 . 0 0 "[ . 1 . 2]" 1
108 1 9 ARG HB2 1 10 PRO HD3 . . 4.720 4.677 4.676 4.679 . 0 0 "[ . 1 . 2]" 1
109 1 9 ARG HB2 1 12 GLN HB2 . . 4.530 2.206 2.131 2.375 . 0 0 "[ . 1 . 2]" 1
110 1 9 ARG HB2 1 12 GLN HB3 . . 4.550 3.868 3.769 4.067 . 0 0 "[ . 1 . 2]" 1
111 1 9 ARG HB2 1 12 GLN QG . . 4.000 3.252 2.889 3.398 . 0 0 "[ . 1 . 2]" 1
112 1 9 ARG HB3 1 9 ARG QD . . 3.790 2.362 1.991 3.460 . 0 0 "[ . 1 . 2]" 1
113 1 9 ARG HB3 1 9 ARG HE . . 4.550 4.170 3.228 4.531 . 0 0 "[ . 1 . 2]" 1
114 1 9 ARG HB3 1 10 PRO HA . . 4.710 4.700 4.696 4.702 . 0 0 "[ . 1 . 2]" 1
115 1 9 ARG HB3 1 10 PRO HD2 . . 3.420 2.002 1.999 2.013 . 0 0 "[ . 1 . 2]" 1
116 1 9 ARG HB3 1 10 PRO HD3 . . 3.950 3.446 3.444 3.455 . 0 0 "[ . 1 . 2]" 1
117 1 9 ARG HB3 1 11 GLY HA2 . . 5.410 5.343 5.303 5.358 . 0 0 "[ . 1 . 2]" 1
118 1 9 ARG QD 1 10 PRO HD2 . . 4.610 2.939 2.034 4.187 . 0 0 "[ . 1 . 2]" 1
119 1 9 ARG QD 1 10 PRO HD3 . . 4.640 4.201 3.095 4.637 . 0 0 "[ . 1 . 2]" 1
120 1 9 ARG QD 1 12 GLN QE . . 5.260 4.736 3.778 5.259 . 0 0 "[ . 1 . 2]" 1
121 1 9 ARG QD 1 12 GLN QG . . 4.770 3.598 3.046 4.770 . 0 0 "[ . 1 . 2]" 1
122 1 9 ARG QG 1 10 PRO HD2 . . 4.250 2.680 2.479 3.112 . 0 0 "[ . 1 . 2]" 1
123 1 9 ARG QG 1 10 PRO HD3 . . 4.530 3.358 3.252 3.706 . 0 0 "[ . 1 . 2]" 1
124 1 9 ARG QG 1 12 GLN HB2 . . 4.870 4.103 4.046 4.134 . 0 0 "[ . 1 . 2]" 1
125 1 9 ARG QG 1 12 GLN HB3 . . 5.500 5.490 5.438 5.502 0.002 20 0 "[ . 1 . 2]" 1
126 1 9 ARG QG 1 12 GLN QG . . 4.460 4.299 3.582 4.460 . 0 0 "[ . 1 . 2]" 1
127 1 10 PRO HA 1 11 GLY HA2 . . 4.800 4.732 4.710 4.756 . 0 0 "[ . 1 . 2]" 1
128 1 10 PRO HA 1 12 GLN H . . 4.590 4.564 4.473 4.592 0.002 19 0 "[ . 1 . 2]" 1
129 1 10 PRO HB2 1 11 GLY H . . 3.840 2.962 2.937 3.040 . 0 0 "[ . 1 . 2]" 1
130 1 10 PRO HB2 1 11 GLY HA2 . . 4.990 3.985 3.966 4.018 . 0 0 "[ . 1 . 2]" 1
131 1 10 PRO HB3 1 11 GLY H . . 4.160 3.928 3.913 3.973 . 0 0 "[ . 1 . 2]" 1
132 1 10 PRO HD2 1 11 GLY HA3 . . 4.880 4.826 4.816 4.835 . 0 0 "[ . 1 . 2]" 1
133 1 10 PRO HG2 1 11 GLY HA2 . . 5.060 4.293 4.264 4.321 . 0 0 "[ . 1 . 2]" 1
134 1 10 PRO HG3 1 11 GLY H . . 4.720 3.586 3.569 3.640 . 0 0 "[ . 1 . 2]" 1
135 1 11 GLY H 1 12 GLN H . . 3.210 2.592 2.520 2.659 . 0 0 "[ . 1 . 2]" 1
136 1 11 GLY HA3 1 12 GLN QG . . 4.820 3.954 3.790 4.081 . 0 0 "[ . 1 . 2]" 1
137 1 12 GLN H 1 12 GLN HB2 . . 3.160 2.377 2.314 2.500 . 0 0 "[ . 1 . 2]" 1
138 1 12 GLN H 1 12 GLN HB3 . . 3.840 3.604 3.576 3.645 . 0 0 "[ . 1 . 2]" 1
139 1 12 GLN H 1 12 GLN QG . . 3.390 2.695 2.489 2.820 . 0 0 "[ . 1 . 2]" 1
140 1 12 GLN H 1 13 THR H . . 4.600 4.574 4.546 4.586 . 0 0 "[ . 1 . 2]" 1
141 1 12 GLN HA 1 12 GLN QG . . 3.190 2.499 2.267 2.995 . 0 0 "[ . 1 . 2]" 1
142 1 12 GLN HA 1 13 THR H . . 2.740 2.242 2.191 2.311 . 0 0 "[ . 1 . 2]" 1
143 1 12 GLN HA 1 13 THR HA . . 4.640 4.322 4.317 4.330 . 0 0 "[ . 1 . 2]" 1
144 1 12 GLN HA 1 13 THR HB . . 5.110 5.063 5.011 5.103 . 0 0 "[ . 1 . 2]" 1
145 1 12 GLN HB2 1 12 GLN QG . . 2.400 2.201 2.139 2.335 . 0 0 "[ . 1 . 2]" 1
146 1 12 GLN HB2 1 13 THR H . . 4.110 4.022 3.853 4.110 0.000 13 0 "[ . 1 . 2]" 1
147 1 12 GLN HB3 1 12 GLN QG . . 2.550 2.416 2.269 2.471 . 0 0 "[ . 1 . 2]" 1
148 1 12 GLN HB3 1 13 THR H . . 3.290 2.878 2.655 3.053 . 0 0 "[ . 1 . 2]" 1
149 1 12 GLN QG 1 13 THR H . . 4.330 4.130 3.919 4.329 . 0 0 "[ . 1 . 2]" 1
150 1 13 THR H 1 13 THR HB . . 3.020 2.826 2.742 2.917 . 0 0 "[ . 1 . 2]" 1
151 1 13 THR H 1 13 THR MG . . 3.770 3.724 3.678 3.758 . 0 0 "[ . 1 . 2]" 1
152 1 13 THR H 1 14 CYS HA . . 5.500 5.450 5.394 5.501 0.001 20 0 "[ . 1 . 2]" 1
153 1 13 THR HA 1 13 THR MG . . 3.340 2.124 2.052 2.205 . 0 0 "[ . 1 . 2]" 1
154 1 13 THR HA 1 14 CYS H . . 2.730 2.346 2.311 2.355 . 0 0 "[ . 1 . 2]" 1
155 1 13 THR HA 1 14 CYS HA . . 4.670 4.402 4.394 4.404 . 0 0 "[ . 1 . 2]" 1
156 1 13 THR HA 1 14 CYS HB3 . . 4.600 4.508 4.497 4.514 . 0 0 "[ . 1 . 2]" 1
157 1 13 THR HB 1 14 CYS H . . 4.050 3.404 3.335 3.491 . 0 0 "[ . 1 . 2]" 1
158 1 13 THR HB 1 14 CYS HA . . 4.730 4.482 4.423 4.554 . 0 0 "[ . 1 . 2]" 1
159 1 13 THR MG 1 14 CYS H . . 3.700 2.052 1.925 2.171 . 0 0 "[ . 1 . 2]" 1
160 1 13 THR MG 1 15 ALA H . . 4.790 4.648 4.519 4.784 . 0 0 "[ . 1 . 2]" 1
161 1 14 CYS H 1 14 CYS HB2 . . 3.810 3.710 3.706 3.712 . 0 0 "[ . 1 . 2]" 1
162 1 14 CYS H 1 14 CYS HB3 . . 3.300 3.132 3.081 3.145 . 0 0 "[ . 1 . 2]" 1
163 1 14 CYS H 1 15 ALA H . . 4.370 4.320 4.299 4.369 . 0 0 "[ . 1 . 2]" 1
164 1 14 CYS HA 1 15 ALA H . . 2.690 2.140 2.139 2.144 . 0 0 "[ . 1 . 2]" 1
165 1 14 CYS HB2 1 15 ALA H . . 3.920 3.441 3.360 3.478 . 0 0 "[ . 1 . 2]" 1
166 1 14 CYS HB3 1 15 ALA H . . 4.460 4.219 4.194 4.232 . 0 0 "[ . 1 . 2]" 1
167 1 15 ALA H 1 15 ALA MB . . 2.810 2.290 2.254 2.416 . 0 0 "[ . 1 . 2]" 1
168 1 15 ALA HA 1 16 ARG H . . 2.690 2.368 2.361 2.369 . 0 0 "[ . 1 . 2]" 1
169 1 15 ALA MB 1 16 ARG H . . 3.380 2.540 2.443 2.627 . 0 0 "[ . 1 . 2]" 1
170 1 15 ALA MB 1 16 ARG HA . . 4.790 3.967 3.861 4.082 . 0 0 "[ . 1 . 2]" 1
171 1 16 ARG H 1 16 ARG QB . . 3.270 3.000 2.751 3.151 . 0 0 "[ . 1 . 2]" 1
172 1 16 ARG H 1 16 ARG QD . . 4.680 3.658 1.968 4.439 . 0 0 "[ . 1 . 2]" 1
173 1 16 ARG H 1 16 ARG QG . . 3.640 2.261 1.969 3.218 . 0 0 "[ . 1 . 2]" 1
174 1 16 ARG HA 1 16 ARG QD . . 4.430 4.044 3.614 4.408 . 0 0 "[ . 1 . 2]" 1
175 1 16 ARG HA 1 16 ARG QG . . 3.930 3.325 2.531 3.427 . 0 0 "[ . 1 . 2]" 1
176 1 16 ARG HA 1 17 GLY H . . 3.080 2.193 2.144 2.322 . 0 0 "[ . 1 . 2]" 1
177 1 16 ARG HA 1 17 GLY HA2 . . 4.840 4.408 4.380 4.470 . 0 0 "[ . 1 . 2]" 1
178 1 16 ARG QB 1 16 ARG HE . . 4.000 3.246 2.402 3.955 . 0 0 "[ . 1 . 2]" 1
179 1 16 ARG QB 1 17 GLY H . . 3.390 3.041 2.607 3.390 . 0 0 "[ . 1 . 2]" 1
180 1 16 ARG QB 1 17 GLY HA2 . . 4.890 4.688 4.455 4.869 . 0 0 "[ . 1 . 2]" 1
181 1 16 ARG HB2 1 16 ARG QD . . 3.840 2.407 1.985 3.378 . 0 0 "[ . 1 . 2]" 1
182 1 16 ARG HB2 1 16 ARG HE . . 4.630 3.675 2.423 4.506 . 0 0 "[ . 1 . 2]" 1
183 1 16 ARG HB3 1 16 ARG QD . . 3.840 2.806 2.258 3.499 . 0 0 "[ . 1 . 2]" 1
184 1 16 ARG HB3 1 16 ARG HE . . 4.630 3.881 2.846 4.615 . 0 0 "[ . 1 . 2]" 1
185 1 16 ARG QD 1 17 GLY H . . 5.110 4.702 3.418 5.111 0.001 10 0 "[ . 1 . 2]" 1
186 1 17 GLY H 1 17 GLY HA2 . . 2.720 2.299 2.295 2.316 . 0 0 "[ . 1 . 2]" 1
187 1 17 GLY H 1 18 LEU H . . 3.790 3.180 2.849 3.416 . 0 0 "[ . 1 . 2]" 1
188 1 17 GLY HA2 1 18 LEU H . . 2.730 2.388 2.281 2.515 . 0 0 "[ . 1 . 2]" 1
189 1 17 GLY HA2 1 18 LEU HA . . 5.190 4.390 4.374 4.426 . 0 0 "[ . 1 . 2]" 1
190 1 17 GLY HA2 1 18 LEU HB2 . . 4.970 4.698 4.550 4.857 . 0 0 "[ . 1 . 2]" 1
191 1 17 GLY HA2 1 19 HIS H . . 4.780 4.704 4.617 4.779 . 0 0 "[ . 1 . 2]" 1
192 1 18 LEU H 1 18 LEU HB2 . . 2.960 2.478 2.367 2.552 . 0 0 "[ . 1 . 2]" 1
193 1 18 LEU H 1 18 LEU HB3 . . 3.720 3.590 3.508 3.669 . 0 0 "[ . 1 . 2]" 1
194 1 18 LEU H 1 18 LEU HG . . 3.900 3.695 3.555 3.791 . 0 0 "[ . 1 . 2]" 1
195 1 18 LEU H 1 19 HIS H . . 3.800 3.702 3.603 3.797 . 0 0 "[ . 1 . 2]" 1
196 1 18 LEU HA 1 18 LEU MD1 . . 4.110 3.808 3.793 3.821 . 0 0 "[ . 1 . 2]" 1
197 1 18 LEU HA 1 18 LEU MD2 . . 3.160 2.094 1.970 2.297 . 0 0 "[ . 1 . 2]" 1
198 1 18 LEU HA 1 18 LEU HG . . 3.920 2.763 2.639 2.888 . 0 0 "[ . 1 . 2]" 1
199 1 18 LEU HA 1 19 HIS H . . 2.930 2.289 2.257 2.310 . 0 0 "[ . 1 . 2]" 1
200 1 18 LEU HA 1 19 HIS HA . . 4.810 4.468 4.447 4.482 . 0 0 "[ . 1 . 2]" 1
201 1 18 LEU HA 1 20 GLY H . . 4.700 4.184 4.143 4.323 . 0 0 "[ . 1 . 2]" 1
202 1 18 LEU HB2 1 19 HIS H . . 4.670 4.590 4.563 4.610 . 0 0 "[ . 1 . 2]" 1
203 1 18 LEU HB2 1 19 HIS HD2 . . 5.030 4.643 4.387 4.928 . 0 0 "[ . 1 . 2]" 1
204 1 18 LEU HB3 1 19 HIS H . . 4.110 4.083 4.036 4.110 . 0 0 "[ . 1 . 2]" 1
205 1 18 LEU HB3 1 19 HIS HD2 . . 4.700 2.973 2.718 3.256 . 0 0 "[ . 1 . 2]" 1
206 1 18 LEU MD2 1 19 HIS H . . 4.790 3.701 3.550 3.853 . 0 0 "[ . 1 . 2]" 1
207 1 18 LEU MD2 1 19 HIS HE1 . . 5.360 5.126 4.986 5.259 . 0 0 "[ . 1 . 2]" 1
208 1 19 HIS H 1 19 HIS HB2 . . 3.790 3.621 3.581 3.648 . 0 0 "[ . 1 . 2]" 1
209 1 19 HIS H 1 19 HIS HB3 . . 4.060 3.985 3.969 4.013 . 0 0 "[ . 1 . 2]" 1
210 1 19 HIS H 1 20 GLY H . . 3.610 2.768 2.748 2.816 . 0 0 "[ . 1 . 2]" 1
211 1 19 HIS HA 1 19 HIS HD2 . . 4.540 4.459 4.345 4.536 . 0 0 "[ . 1 . 2]" 1
212 1 19 HIS HA 1 19 HIS HE1 . . 5.160 5.107 4.974 5.160 0.000 12 0 "[ . 1 . 2]" 1
213 1 19 HIS HA 1 20 GLY H . . 3.120 2.840 2.756 2.857 . 0 0 "[ . 1 . 2]" 1
214 1 19 HIS HA 1 20 GLY HA3 . . 4.590 4.346 4.332 4.350 . 0 0 "[ . 1 . 2]" 1
215 1 19 HIS HB2 1 19 HIS HD2 . . 3.770 2.770 2.725 2.813 . 0 0 "[ . 1 . 2]" 1
216 1 19 HIS HB2 1 20 GLY H . . 4.680 4.182 4.163 4.256 . 0 0 "[ . 1 . 2]" 1
217 1 19 HIS HB2 1 21 TYR H . . 4.880 3.774 3.662 4.053 . 0 0 "[ . 1 . 2]" 1
218 1 19 HIS HB3 1 19 HIS HD2 . . 3.960 3.867 3.812 3.903 . 0 0 "[ . 1 . 2]" 1
219 1 19 HIS HB3 1 19 HIS HE1 . . 4.910 4.782 4.759 4.814 . 0 0 "[ . 1 . 2]" 1
220 1 20 GLY H 1 20 GLY HA3 . . 2.860 2.843 2.827 2.861 0.001 19 0 "[ . 1 . 2]" 1
221 1 20 GLY HA2 1 21 TYR HB2 . . 5.500 5.239 5.228 5.270 . 0 0 "[ . 1 . 2]" 1
222 1 20 GLY HA3 1 21 TYR HA . . 4.570 4.507 4.496 4.510 . 0 0 "[ . 1 . 2]" 1
223 1 20 GLY HA3 1 21 TYR QD . . 5.500 5.470 5.423 5.500 . 0 0 "[ . 1 . 2]" 1
224 1 21 TYR H 1 21 TYR HB2 . . 3.180 2.672 2.566 2.711 . 0 0 "[ . 1 . 2]" 1
225 1 21 TYR H 1 21 TYR HB3 . . 3.340 2.883 2.862 2.900 . 0 0 "[ . 1 . 2]" 1
226 1 21 TYR H 1 21 TYR QD . . 4.420 4.284 4.217 4.305 . 0 0 "[ . 1 . 2]" 1
227 1 21 TYR H 1 22 GLY H . . 4.640 4.491 4.442 4.529 . 0 0 "[ . 1 . 2]" 1
228 1 21 TYR HA 1 21 TYR QD . . 3.280 2.563 2.436 2.753 . 0 0 "[ . 1 . 2]" 1
229 1 21 TYR HA 1 21 TYR QE . . 4.440 4.376 4.330 4.440 . 0 0 "[ . 1 . 2]" 1
230 1 21 TYR HA 1 22 GLY H . . 2.900 2.234 2.178 2.254 . 0 0 "[ . 1 . 2]" 1
231 1 21 TYR HA 1 22 GLY HA2 . . 4.550 4.427 4.385 4.461 . 0 0 "[ . 1 . 2]" 1
232 1 21 TYR HA 1 22 GLY HA3 . . 4.570 4.323 4.310 4.348 . 0 0 "[ . 1 . 2]" 1
233 1 21 TYR HB2 1 22 GLY H . . 4.390 4.227 4.183 4.340 . 0 0 "[ . 1 . 2]" 1
234 1 21 TYR HB3 1 22 GLY H . . 3.860 3.658 3.597 3.818 . 0 0 "[ . 1 . 2]" 1
235 1 21 TYR HB3 1 22 GLY HA2 . . 5.500 4.361 4.255 4.544 . 0 0 "[ . 1 . 2]" 1
236 1 21 TYR QD 1 22 GLY H . . 4.570 3.371 3.295 3.517 . 0 0 "[ . 1 . 2]" 1
237 1 21 TYR QD 1 22 GLY HA2 . . 4.600 4.342 4.090 4.573 . 0 0 "[ . 1 . 2]" 1
238 1 21 TYR QD 1 22 GLY HA3 . . 5.250 5.088 4.854 5.222 . 0 0 "[ . 1 . 2]" 1
239 1 22 GLY HA2 1 23 CYS H . . 3.360 2.536 2.333 2.597 . 0 0 "[ . 1 . 2]" 1
240 1 22 GLY HA2 1 23 CYS QB . . 5.340 4.456 4.222 4.691 . 0 0 "[ . 1 . 2]" 1
241 1 22 GLY HA3 1 23 CYS H . . 3.370 2.591 2.529 2.823 . 0 0 "[ . 1 . 2]" 1
242 1 23 CYS H 1 23 CYS HB2 . . 3.790 2.311 2.218 2.519 . 0 0 "[ . 1 . 2]" 1
243 1 23 CYS H 1 23 CYS QB . . 3.140 2.283 2.195 2.476 . 0 0 "[ . 1 . 2]" 1
244 1 23 CYS H 1 23 CYS HB3 . . 3.790 3.559 3.492 3.650 . 0 0 "[ . 1 . 2]" 1
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