NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382575 |
1jlo   |
5113 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jlo
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 89
_Distance_constraint_stats_list.Viol_count 346
_Distance_constraint_stats_list.Viol_total 1547.703
_Distance_constraint_stats_list.Viol_max 1.673
_Distance_constraint_stats_list.Viol_rms 0.2552
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1029
_Distance_constraint_stats_list.Viol_average_violations_only 0.3441
_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 HIS 4.992 0.407 4 0 "[ . 1 ]"
1 2 HYP 4.992 0.407 4 0 "[ . 1 ]"
1 4 CYS 12.863 0.543 4 2 "[ +. - 1 ]"
1 5 CYS 12.767 0.602 12 13 [***-*******+*]
1 6 LEU 29.409 1.673 9 13 [***-****+****]
1 7 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 8 GLY 0.059 0.018 8 0 "[ . 1 ]"
1 9 LYS 5.020 0.588 11 3 "[* . 1+ -]"
1 10 CYS 1.276 0.244 4 0 "[ . 1 ]"
1 11 ARG 21.799 1.673 9 13 [***-****+****]
1 12 ARG 14.995 0.847 6 12 "[-****+***** *]"
1 13 TYR 17.778 1.577 13 13 [***-********+]
1 14 HYP 0.985 0.101 4 0 "[ . 1 ]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 16 CYS 28.279 1.577 13 13 [*******-****+]
1 17 SER 2.601 0.318 13 0 "[ . 1 ]"
1 18 SER 2.319 0.210 11 0 "[ . 1 ]"
1 19 ALA 10.318 0.543 4 2 "[ +. - 1 ]"
1 20 SER 13.001 0.647 10 13 [*********+**-]
1 21 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 23 GLN 16.000 0.647 10 13 [*********+**-]
1 24 ARG 5.982 0.814 5 6 "[ + ***- *]"
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 4 CYS HB2 1 16 CYS QB . 2.883 3.438 2.872 2.730 2.930 0.153 13 0 "[ . 1 ]" 1
2 1 4 CYS HB3 1 16 CYS QB . 3.380 3.878 3.785 3.753 4.078 0.200 13 0 "[ . 1 ]" 1
3 1 4 CYS HA 1 4 CYS HB2 . 2.529 2.677 2.528 2.437 2.558 0.092 13 0 "[ . 1 ]" 1
4 1 4 CYS HA 1 4 CYS HB3 . 2.601 3.071 3.039 3.027 3.076 0.005 13 0 "[ . 1 ]" 1
5 1 4 CYS HB2 1 19 ALA MB . 2.653 4.120 3.317 3.213 3.388 . 0 0 "[ . 1 ]" 1
6 1 4 CYS HB3 1 19 ALA MB . 2.746 3.937 2.354 2.203 2.993 0.543 4 2 "[ +. - 1 ]" 1
7 1 4 CYS HB2 1 5 CYS H . 3.644 4.175 4.317 4.248 4.343 0.168 3 0 "[ . 1 ]" 1
8 1 4 CYS HB3 1 5 CYS H . 2.948 3.364 3.309 3.128 3.396 0.032 3 0 "[ . 1 ]" 1
9 1 4 CYS H 1 4 CYS HB2 . 2.872 3.089 2.858 2.828 2.997 0.044 3 0 "[ . 1 ]" 1
10 1 4 CYS H 1 4 CYS HB3 . 2.494 2.735 2.803 2.447 2.846 0.111 4 0 "[ . 1 ]" 1
11 1 20 SER H 1 22 CYS HB2 . 3.500 6.000 4.498 4.482 4.536 . 0 0 "[ . 1 ]" 1
12 1 15 GLY H 1 16 CYS HA . 3.500 6.000 5.081 5.057 5.160 . 0 0 "[ . 1 ]" 1
13 1 8 GLY H 1 9 LYS HA . 3.500 6.000 5.280 5.221 5.300 . 0 0 "[ . 1 ]" 1
14 1 8 GLY H 1 9 LYS QB . 3.500 7.000 4.833 4.674 4.993 . 0 0 "[ . 1 ]" 1
15 1 6 LEU H 1 8 GLY HA3 . 3.500 6.000 5.550 5.502 5.626 . 0 0 "[ . 1 ]" 1
16 1 16 CYS QB 1 18 SER H . 4.691 5.373 4.515 4.481 4.723 0.210 11 0 "[ . 1 ]" 1
17 1 22 CYS H 1 23 GLN HB3 . 3.500 6.000 5.740 5.716 5.772 . 0 0 "[ . 1 ]" 1
18 1 18 SER H 1 23 GLN QG . 3.500 7.000 6.414 6.394 6.464 . 0 0 "[ . 1 ]" 1
19 1 21 CYS H 1 23 GLN QG . 3.500 7.000 5.001 4.992 5.008 . 0 0 "[ . 1 ]" 1
20 1 12 ARG QG 1 13 TYR H . 3.500 7.000 4.668 4.296 4.906 . 0 0 "[ . 1 ]" 1
21 1 7 TYR QD 1 9 LYS QB . 3.500 9.000 3.905 3.623 4.612 . 0 0 "[ . 1 ]" 1
22 1 13 TYR QD 1 19 ALA MB . 3.500 9.000 5.824 5.648 6.136 . 0 0 "[ . 1 ]" 1
23 1 1 HIS QB 1 13 TYR QE . 3.500 6.953 4.576 4.531 4.715 . 0 0 "[ . 1 ]" 1
24 1 6 LEU HG 1 11 ARG HE . 3.500 6.000 4.573 4.311 4.842 . 0 0 "[ . 1 ]" 1
25 1 11 ARG H 1 13 TYR H . 3.500 6.000 5.114 4.886 5.408 . 0 0 "[ . 1 ]" 1
26 1 5 CYS HA 1 6 LEU QD . 5.874 7.000 5.304 5.272 5.345 0.602 12 13 [***-*******+*] 1
27 1 9 LYS QB 1 10 CYS HB3 . 3.500 7.000 4.128 3.988 4.198 . 0 0 "[ . 1 ]" 1
28 1 6 LEU QD 1 7 TYR HB2 . 3.500 7.000 4.673 4.604 4.709 . 0 0 "[ . 1 ]" 1
29 1 6 LEU QD 1 11 ARG QD . 4.188 5.589 2.666 2.515 3.118 1.673 9 13 [***-****+****] 1
30 1 19 ALA MB 1 23 GLN QG . 3.500 8.000 4.909 4.881 4.931 . 0 0 "[ . 1 ]" 1
31 1 6 LEU QD 1 13 TYR QE . 3.500 8.238 3.543 2.943 3.685 0.557 4 1 "[ +. 1 ]" 1
32 1 6 LEU HG 1 11 ARG QD . 3.500 6.000 4.247 4.023 4.573 . 0 0 "[ . 1 ]" 1
33 1 20 SER H 1 23 GLN QG . 4.628 7.000 4.271 4.242 4.280 0.386 13 0 "[ . 1 ]" 1
34 1 4 CYS H 1 4 CYS HA . 2.777 3.703 3.005 2.988 3.020 . 0 0 "[ . 1 ]" 1
35 1 11 ARG H 1 11 ARG QD . 3.624 4.011 3.860 2.722 4.111 0.902 8 2 "[ -. + 1 ]" 1
36 1 15 GLY H 1 15 GLY HA3 . 2.995 3.993 3.087 3.077 3.091 . 0 0 "[ . 1 ]" 1
37 1 6 LEU HA 1 8 GLY H . 3.323 4.431 3.327 3.305 3.356 0.018 8 0 "[ . 1 ]" 1
38 1 7 TYR HB2 1 8 GLY H . 3.528 4.703 3.751 3.689 3.771 . 0 0 "[ . 1 ]" 1
39 1 5 CYS HB3 1 8 GLY H . 3.420 4.560 4.084 4.022 4.111 . 0 0 "[ . 1 ]" 1
40 1 17 SER H 1 17 SER HA . 2.497 3.329 2.965 2.960 2.978 . 0 0 "[ . 1 ]" 1
41 1 17 SER H 1 17 SER QB . 2.301 4.067 2.554 2.335 2.665 . 0 0 "[ . 1 ]" 1
42 1 16 CYS QB 1 17 SER H . 3.690 4.239 3.490 3.372 3.514 0.318 13 0 "[ . 1 ]" 1
43 1 23 GLN QG 1 24 ARG H . 3.994 6.325 4.399 4.364 4.428 . 0 0 "[ . 1 ]" 1
44 1 24 ARG H 1 24 ARG QG . 3.276 5.367 4.252 4.159 4.409 . 0 0 "[ . 1 ]" 1
45 1 6 LEU H 1 9 LYS QB . 3.577 5.769 4.259 4.133 4.501 . 0 0 "[ . 1 ]" 1
46 1 14 HYP HA 1 16 CYS H . 2.930 3.907 3.983 3.972 4.008 0.101 4 0 "[ . 1 ]" 1
47 1 15 GLY HA3 1 16 CYS H . 3.333 4.444 3.567 3.503 3.602 . 0 0 "[ . 1 ]" 1
48 1 16 CYS H 1 17 SER QB . 4.182 6.577 4.548 4.239 4.680 . 0 0 "[ . 1 ]" 1
49 1 13 TYR QB 1 16 CYS H . 3.960 5.279 4.422 4.249 4.526 . 0 0 "[ . 1 ]" 1
50 1 12 ARG H 1 12 ARG QG . 2.963 4.950 2.431 2.116 3.064 0.847 6 9 "[ * **+*-*** ]" 1
51 1 16 CYS HA 1 19 ALA H . 2.975 4.633 2.713 2.693 2.747 0.282 12 0 "[ . 1 ]" 1
52 1 17 SER QB 1 19 ALA H . 4.187 6.583 4.961 4.754 5.094 . 0 0 "[ . 1 ]" 1
53 1 19 ALA H 1 22 CYS HB3 . 3.624 4.833 3.902 3.872 3.970 . 0 0 "[ . 1 ]" 1
54 1 16 CYS QB 1 19 ALA H . 4.155 4.541 4.278 4.246 4.526 . 0 0 "[ . 1 ]" 1
55 1 19 ALA H 1 22 CYS HB2 . 2.921 3.894 3.178 3.156 3.205 . 0 0 "[ . 1 ]" 1
56 1 19 ALA H 1 23 GLN QG . 4.193 6.591 5.193 5.178 5.240 . 0 0 "[ . 1 ]" 1
57 1 22 CYS H 1 23 GLN QG . 3.635 5.847 3.961 3.912 3.998 . 0 0 "[ . 1 ]" 1
58 1 22 CYS H 1 23 GLN HB2 . 4.178 5.570 4.444 4.416 4.480 . 0 0 "[ . 1 ]" 1
59 1 19 ALA MB 1 22 CYS H . 2.768 4.691 3.113 3.039 3.276 . 0 0 "[ . 1 ]" 1
60 1 6 LEU HA 1 9 LYS H . 4.001 5.334 4.692 4.635 4.747 . 0 0 "[ . 1 ]" 1
61 1 9 LYS H 1 9 LYS QB . 2.380 4.173 2.402 2.322 2.469 0.058 13 0 "[ . 1 ]" 1
62 1 9 LYS H 1 9 LYS QD . 4.208 6.611 3.852 3.620 4.430 0.588 11 3 "[* . 1+ -]" 1
63 1 23 GLN H 1 23 GLN QG . 2.613 4.484 2.415 2.367 2.458 0.246 13 0 "[ . 1 ]" 1
64 1 6 LEU HA 1 7 TYR QD . 3.650 6.867 4.714 4.485 4.781 . 0 0 "[ . 1 ]" 1
65 1 11 ARG QD 1 13 TYR QD . 3.124 6.127 3.683 3.455 4.138 . 0 0 "[ . 1 ]" 1
66 1 13 TYR QD 1 16 CYS QB . 5.315 8.000 4.015 3.738 4.161 1.577 13 13 [*******-****+] 1
67 1 4 CYS H 1 5 CYS H . 2.767 3.689 2.502 2.480 2.533 0.287 3 0 "[ . 1 ]" 1
68 1 6 LEU H 1 10 CYS H . 3.863 5.150 5.248 5.164 5.394 0.244 4 0 "[ . 1 ]" 1
69 1 16 CYS H 1 19 ALA H . 3.766 5.022 5.143 5.093 5.152 0.130 11 0 "[ . 1 ]" 1
70 1 1 HIS HA 1 2 HYP HG . 2.950 3.933 4.317 4.308 4.340 0.407 4 0 "[ . 1 ]" 1
71 1 9 LYS HA 1 9 LYS QB . 2.319 4.092 2.473 2.440 2.515 . 0 0 "[ . 1 ]" 1
72 1 9 LYS HA 1 9 LYS QD . 2.930 4.907 4.328 4.199 4.429 . 0 0 "[ . 1 ]" 1
73 1 18 SER HA 1 18 SER HB3 . 2.094 2.792 2.547 2.504 2.553 . 0 0 "[ . 1 ]" 1
74 1 18 SER HA 1 23 GLN QG . 3.320 5.426 4.140 4.091 4.404 . 0 0 "[ . 1 ]" 1
75 1 23 GLN HA 1 23 GLN QG . 2.724 4.632 3.154 3.119 3.174 . 0 0 "[ . 1 ]" 1
76 1 11 ARG HA 1 12 ARG QG . 3.325 5.434 3.931 3.410 4.798 . 0 0 "[ . 1 ]" 1
77 1 20 SER HA 1 23 GLN QG . 2.731 4.641 2.088 2.084 2.103 0.647 10 13 [*********+**-] 1
78 1 12 ARG HA 1 12 ARG QG . 2.712 4.616 3.365 2.451 3.643 0.261 3 0 "[ . 1 ]" 1
79 1 20 SER HB2 1 23 GLN QG . 3.673 5.897 3.933 3.918 3.972 . 0 0 "[ . 1 ]" 1
80 1 19 ALA MB 1 20 SER HB2 . 4.021 6.361 5.325 5.307 5.335 . 0 0 "[ . 1 ]" 1
81 1 22 CYS HB3 1 23 GLN QG . 3.086 5.115 4.407 4.387 4.431 . 0 0 "[ . 1 ]" 1
82 1 22 CYS HB2 1 23 GLN QG . 3.549 5.731 4.000 3.979 4.025 . 0 0 "[ . 1 ]" 1
83 1 24 ARG HB2 1 24 ARG QD . 3.114 5.151 2.929 2.515 3.137 0.599 13 2 "[ . - +]" 1
84 1 24 ARG HB3 1 24 ARG QD . 3.368 5.491 3.210 2.554 3.658 0.814 5 4 "[ + *-*1 ]" 1
85 1 12 ARG QB 1 12 ARG HD2 . 3.051 4.068 2.700 2.421 3.130 0.630 3 4 "[- +*. 1 *]" 1
86 1 12 ARG HD2 1 12 ARG QG . 2.663 4.551 2.444 2.338 2.520 0.325 12 0 "[ . 1 ]" 1
87 1 23 GLN HB3 1 23 GLN QG . 2.305 4.073 2.314 2.304 2.332 0.001 7 0 "[ . 1 ]" 1
88 1 23 GLN HB2 1 23 GLN QG . 2.220 3.960 2.188 2.184 2.195 0.036 3 0 "[ . 1 ]" 1
89 1 9 LYS QD 1 9 LYS HG3 . . 3.602 2.292 2.158 2.442 . 0 0 "[ . 1 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 288
_Distance_constraint_stats_list.Viol_count 2186
_Distance_constraint_stats_list.Viol_total 6134.763
_Distance_constraint_stats_list.Viol_max 1.535
_Distance_constraint_stats_list.Viol_rms 0.2058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1260
_Distance_constraint_stats_list.Viol_average_violations_only 0.2159
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 HIS 14.182 0.962 3 12 "[**+********- ]"
1 2 HYP 0.551 0.052 13 0 "[ . 1 ]"
1 3 HYP 19.882 1.535 13 13 [***-********+]
1 4 CYS 5.827 0.347 13 0 "[ . 1 ]"
1 5 CYS 45.533 1.314 8 2 "[ -. + 1 ]"
1 6 LEU 99.442 1.535 13 13 [***-********+]
1 7 TYR 43.102 0.748 13 13 [*******-****+]
1 8 GLY 29.942 0.423 1 0 "[ . 1 ]"
1 9 LYS 32.033 0.743 13 13 [-***********+]
1 10 CYS 37.482 0.440 4 0 "[ . 1 ]"
1 11 ARG 68.152 1.314 8 13 [**-****+*****]
1 12 ARG 27.571 0.921 12 4 "[- * 1 +*]"
1 13 TYR 17.063 0.504 3 1 "[ + . 1 ]"
1 14 HYP 2.324 0.119 4 0 "[ . 1 ]"
1 15 GLY 24.471 0.768 8 13 [*******+*-***]
1 16 CYS 22.521 0.768 8 13 [*******+*-***]
1 17 SER 11.947 0.365 4 0 "[ . 1 ]"
1 18 SER 45.080 1.284 9 13 [********+***-]
1 19 ALA 26.947 0.962 3 12 "[**+********- ]"
1 20 SER 44.400 0.910 3 13 [**+*********-]
1 21 CYS 16.495 0.376 13 0 "[ . 1 ]"
1 22 CYS 48.995 0.776 4 13 [-**+*********]
1 23 GLN 101.539 1.284 9 13 [********+***-]
1 24 ARG 25.269 0.628 2 3 "[ +- .* 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 5 CYS HA 1 7 TYR H 5.301 4.940 5.301 5.550 5.521 5.594 0.293 8 0 "[ . 1 ]" 2
2 1 6 LEU HA 1 7 TYR H 2.139 2.091 2.139 1.991 1.978 2.017 0.113 12 0 "[ . 1 ]" 2
3 1 7 TYR H 1 8 GLY HA2 4.715 4.213 4.715 4.767 4.734 4.786 0.071 10 0 "[ . 1 ]" 2
4 1 7 TYR H 1 7 TYR HB3 3.771 3.290 3.771 4.052 4.048 4.068 0.297 8 0 "[ . 1 ]" 2
5 1 7 TYR H 1 7 TYR HB2 3.617 3.341 3.617 3.784 3.774 3.799 0.182 13 0 "[ . 1 ]" 2
6 1 6 LEU HB3 1 7 TYR H 3.686 3.404 3.686 3.877 3.818 3.900 0.214 10 0 "[ . 1 ]" 2
7 1 6 LEU HB2 1 7 TYR H 3.881 3.403 3.881 4.168 4.140 4.185 0.304 9 0 "[ . 1 ]" 2
8 1 6 LEU HG 1 7 TYR H 3.324 3.225 3.324 2.937 2.924 2.959 0.301 2 0 "[ . 1 ]" 2
9 1 6 LEU QD 1 7 TYR H . 3.350 4.438 2.696 2.602 2.763 0.748 13 13 [*******-****+] 2
10 1 20 SER H 1 21 CYS HA 6.078 4.563 6.078 5.753 5.749 5.757 . 0 0 "[ . 1 ]" 2
11 1 19 ALA HA 1 20 SER H 2.158 2.114 2.158 2.081 2.077 2.084 0.037 3 0 "[ . 1 ]" 2
12 1 20 SER H 1 20 SER HA 2.644 2.542 2.644 2.721 2.718 2.724 0.080 7 0 "[ . 1 ]" 2
13 1 20 SER H 1 20 SER HB3 2.570 2.450 2.570 2.312 2.310 2.317 0.140 12 0 "[ . 1 ]" 2
14 1 20 SER H 1 20 SER HB2 2.938 2.731 2.938 3.396 3.393 3.404 0.466 13 0 "[ . 1 ]" 2
15 1 20 SER H 1 22 CYS HB3 6.153 5.644 6.153 6.022 6.005 6.044 . 0 0 "[ . 1 ]" 2
16 1 20 SER H 1 23 GLN HB2 7.810 5.782 7.810 5.729 5.716 5.734 0.066 4 0 "[ . 1 ]" 2
17 1 19 ALA MB 1 20 SER H 3.388 2.234 4.388 2.732 2.635 2.757 . 0 0 "[ . 1 ]" 2
18 1 4 CYS H 1 5 CYS HA 4.983 4.706 4.983 5.167 5.145 5.224 0.241 13 0 "[ . 1 ]" 2
19 1 3 HYP HA 1 4 CYS H 2.273 2.237 2.273 2.314 2.296 2.355 0.082 4 0 "[ . 1 ]" 2
20 1 4 CYS H 1 16 CYS QB 6.232 5.700 6.232 5.512 5.353 5.567 0.347 13 0 "[ . 1 ]" 2
21 1 4 CYS H 1 5 CYS HB3 6.307 5.713 6.307 6.247 6.231 6.294 . 0 0 "[ . 1 ]" 2
22 1 4 CYS H 1 5 CYS HB2 5.278 5.241 5.278 5.205 5.182 5.240 0.059 13 0 "[ . 1 ]" 2
23 1 4 CYS H 1 19 ALA MB 4.956 3.499 5.956 4.611 4.522 4.993 . 0 0 "[ . 1 ]" 2
24 1 5 CYS HA 1 11 ARG H 3.533 3.498 3.533 3.697 3.541 3.931 0.398 8 0 "[ . 1 ]" 2
25 1 10 CYS HA 1 11 ARG H 2.307 2.216 2.307 2.218 2.190 2.307 0.026 12 0 "[ . 1 ]" 2
26 1 11 ARG H 1 12 ARG HA 6.891 4.760 6.891 5.350 5.027 5.622 . 0 0 "[ . 1 ]" 2
27 1 10 CYS HB3 1 11 ARG H 4.563 3.815 4.563 4.567 4.501 4.592 0.029 2 0 "[ . 1 ]" 2
28 1 10 CYS HB2 1 11 ARG H 4.201 3.543 4.201 4.355 4.319 4.382 0.181 4 0 "[ . 1 ]" 2
29 1 11 ARG H 1 11 ARG QG 3.236 2.954 3.236 2.178 2.007 2.270 0.947 1 13 [+-***********] 2
30 1 11 ARG H 1 11 ARG QB 3.310 2.985 3.310 2.764 2.144 3.058 0.841 4 3 "[ +. -* ]" 2
31 1 14 HYP HG 1 15 GLY H 5.100 4.361 5.100 5.095 5.083 5.113 0.013 4 0 "[ . 1 ]" 2
32 1 14 HYP HA 1 15 GLY H 2.200 2.144 2.200 2.110 2.092 2.130 0.052 13 0 "[ . 1 ]" 2
33 1 15 GLY H 1 15 GLY HA2 2.446 2.444 2.446 2.533 2.518 2.546 0.100 11 0 "[ . 1 ]" 2
34 1 15 GLY H 1 16 CYS QB 5.124 4.692 5.124 3.965 3.924 3.997 0.768 8 13 [*******+*-***] 2
35 1 5 CYS HA 1 8 GLY H 4.467 4.393 4.467 4.559 4.514 4.636 0.169 13 0 "[ . 1 ]" 2
36 1 7 TYR HA 1 8 GLY H 2.732 2.690 2.732 2.828 2.805 2.860 0.128 8 0 "[ . 1 ]" 2
37 1 8 GLY H 1 8 GLY HA3 2.730 2.540 2.730 3.009 3.003 3.014 0.284 10 0 "[ . 1 ]" 2
38 1 8 GLY H 1 8 GLY HA2 2.306 2.292 2.306 2.433 2.420 2.448 0.142 13 0 "[ . 1 ]" 2
39 1 7 TYR HB3 1 8 GLY H 3.815 3.595 3.815 4.230 4.212 4.238 0.423 1 0 "[ . 1 ]" 2
40 1 5 CYS HB2 1 8 GLY H 4.638 4.178 4.638 4.440 4.334 4.484 . 0 0 "[ . 1 ]" 2
41 1 6 LEU HB3 1 8 GLY H 7.461 4.875 7.461 4.961 4.881 4.989 . 0 0 "[ . 1 ]" 2
42 1 6 LEU HB2 1 8 GLY H 6.720 5.417 6.720 5.408 5.383 5.440 0.034 8 0 "[ . 1 ]" 2
43 1 6 LEU HG 1 8 GLY H 5.827 5.055 5.827 4.956 4.936 4.972 0.119 8 0 "[ . 1 ]" 2
44 1 6 LEU QD 1 8 GLY H 5.805 4.509 6.803 4.529 4.481 4.560 0.028 13 0 "[ . 1 ]" 2
45 1 1 HIS HA 1 1 HIS HE1 6.241 4.368 7.241 6.521 6.514 6.527 . 0 0 "[ . 1 ]" 2
46 1 1 HIS HE1 1 13 TYR QB 5.078 3.858 5.346 4.877 4.809 4.908 . 0 0 "[ . 1 ]" 2
47 1 1 HIS HE1 1 19 ALA MB 6.279 5.017 7.279 4.194 4.055 4.606 0.962 3 12 "[**+********- ]" 2
48 1 5 CYS HA 1 10 CYS H 5.088 4.760 5.088 4.642 4.594 4.702 0.166 2 0 "[ . 1 ]" 2
49 1 9 LYS HA 1 10 CYS H 2.135 2.074 2.135 1.885 1.861 1.920 0.213 13 0 "[ . 1 ]" 2
50 1 10 CYS H 1 10 CYS HB3 2.387 2.296 2.387 2.212 2.194 2.231 0.102 2 0 "[ . 1 ]" 2
51 1 10 CYS H 1 10 CYS HB2 2.559 2.429 2.559 2.558 2.539 2.582 0.023 1 0 "[ . 1 ]" 2
52 1 8 GLY HA3 1 10 CYS H 5.767 5.285 5.767 6.066 6.017 6.107 0.340 10 0 "[ . 1 ]" 2
53 1 10 CYS H 1 22 CYS HB3 7.488 6.121 7.488 7.393 7.298 7.453 . 0 0 "[ . 1 ]" 2
54 1 9 LYS HG2 1 10 CYS H 4.128 3.759 4.128 3.837 3.712 3.896 0.047 1 0 "[ . 1 ]" 2
55 1 16 CYS HA 1 17 SER H 3.874 3.368 3.874 3.294 3.278 3.404 0.090 6 0 "[ . 1 ]" 2
56 1 22 CYS HA 1 24 ARG H 4.337 4.075 4.337 4.386 4.347 4.435 0.098 1 0 "[ . 1 ]" 2
57 1 20 SER HA 1 24 ARG H 5.036 4.729 5.036 5.074 5.040 5.099 0.063 11 0 "[ . 1 ]" 2
58 1 15 GLY HA2 1 17 SER H 3.714 3.488 3.714 3.454 3.437 3.506 0.051 5 0 "[ . 1 ]" 2
59 1 23 GLN HB3 1 24 ARG H 3.243 3.018 3.243 3.667 3.608 3.713 0.470 10 0 "[ . 1 ]" 2
60 1 23 GLN HB2 1 24 ARG H 3.575 3.236 3.575 2.921 2.866 2.956 0.370 6 0 "[ . 1 ]" 2
61 1 24 ARG H 1 24 ARG HB2 3.298 3.117 3.298 2.874 2.489 3.115 0.628 2 3 "[ +- .* 1 ]" 2
62 1 24 ARG H 1 24 ARG HB3 2.880 2.789 2.880 2.939 2.685 3.342 0.462 1 0 "[ . 1 ]" 2
63 1 17 SER H 1 19 ALA MB 6.190 4.717 7.190 5.105 4.774 5.164 . 0 0 "[ . 1 ]" 2
64 1 5 CYS HA 1 6 LEU H 2.397 2.371 2.397 2.114 2.089 2.172 0.282 12 0 "[ . 1 ]" 2
65 1 6 LEU H 1 9 LYS HA 5.026 4.456 5.026 4.749 4.670 4.864 . 0 0 "[ . 1 ]" 2
66 1 6 LEU H 1 6 LEU HA 2.902 2.819 2.902 2.953 2.941 2.980 0.078 4 0 "[ . 1 ]" 2
67 1 5 CYS HB3 1 6 LEU H 3.454 3.234 3.454 3.769 3.714 3.850 0.396 4 0 "[ . 1 ]" 2
68 1 5 CYS HB2 1 6 LEU H 4.114 3.638 4.114 4.244 4.208 4.293 0.179 4 0 "[ . 1 ]" 2
69 1 6 LEU H 1 6 LEU HB3 2.691 2.558 2.691 2.722 2.704 2.743 0.052 2 0 "[ . 1 ]" 2
70 1 6 LEU H 1 6 LEU HB2 2.848 2.704 2.848 3.002 2.987 3.012 0.164 13 0 "[ . 1 ]" 2
71 1 6 LEU H 1 6 LEU HG 4.066 3.660 4.066 4.375 4.362 4.408 0.342 8 0 "[ . 1 ]" 2
72 1 6 LEU H 1 6 LEU QD . 3.375 5.561 4.006 3.989 4.019 . 0 0 "[ . 1 ]" 2
73 1 16 CYS H 1 16 CYS HA 3.427 2.994 3.427 2.993 2.987 3.009 0.007 12 0 "[ . 1 ]" 2
74 1 15 GLY HA2 1 16 CYS H 3.379 3.133 3.379 3.100 3.058 3.115 0.075 4 0 "[ . 1 ]" 2
75 1 5 CYS H 1 5 CYS HB3 3.466 3.181 3.466 3.798 3.766 3.811 0.345 3 0 "[ . 1 ]" 2
76 1 5 CYS H 1 5 CYS HB2 2.763 2.759 2.763 2.856 2.810 2.882 0.119 3 0 "[ . 1 ]" 2
77 1 11 ARG HA 1 12 ARG H 2.260 2.231 2.260 2.061 2.014 2.144 0.217 11 0 "[ . 1 ]" 2
78 1 12 ARG H 1 12 ARG HA 2.720 2.650 2.720 2.860 2.734 2.948 0.228 10 0 "[ . 1 ]" 2
79 1 12 ARG H 1 16 CYS QB 7.356 4.994 7.356 5.492 5.395 5.562 . 0 0 "[ . 1 ]" 2
80 1 12 ARG H 1 12 ARG QB 3.108 2.861 3.108 2.668 2.256 2.958 0.605 5 3 "[- + 1 *]" 2
81 1 11 ARG QB 1 12 ARG H 3.234 3.015 3.234 2.746 2.094 2.868 0.921 12 1 "[ . 1 + ]" 2
82 1 18 SER HA 1 19 ALA H 3.212 3.059 3.212 3.027 3.000 3.222 0.059 1 0 "[ . 1 ]" 2
83 1 19 ALA H 1 19 ALA HA 2.770 2.734 2.770 2.984 2.960 2.990 0.220 6 0 "[ . 1 ]" 2
84 1 18 SER HB3 1 19 ALA H 4.404 3.677 4.404 4.568 4.516 4.578 0.174 9 0 "[ . 1 ]" 2
85 1 19 ALA H 1 19 ALA MB 2.763 . 3.763 2.420 2.265 2.443 . 0 0 "[ . 1 ]" 2
86 1 20 SER HA 1 22 CYS H 3.895 3.579 3.895 3.596 3.571 3.619 0.008 8 0 "[ . 1 ]" 2
87 1 22 CYS H 1 22 CYS HB3 3.234 2.807 3.234 3.418 3.406 3.426 0.192 4 0 "[ . 1 ]" 2
88 1 22 CYS H 1 22 CYS HB2 2.514 2.444 2.514 2.217 2.210 2.240 0.234 12 0 "[ . 1 ]" 2
89 1 10 CYS HB3 1 22 CYS H 4.658 4.183 4.658 5.015 4.994 5.037 0.379 13 0 "[ . 1 ]" 2
90 1 10 CYS HB2 1 22 CYS H 3.958 3.700 3.958 3.526 3.510 3.547 0.190 4 0 "[ . 1 ]" 2
91 1 5 CYS HA 1 9 LYS H 4.252 4.001 4.252 3.852 3.768 3.933 0.233 8 0 "[ . 1 ]" 2
92 1 9 LYS H 1 9 LYS HA 2.849 2.771 2.849 3.002 2.977 3.036 0.187 8 0 "[ . 1 ]" 2
93 1 18 SER H 1 18 SER HA 2.871 2.741 2.871 2.972 2.960 2.975 0.104 6 0 "[ . 1 ]" 2
94 1 8 GLY HA3 1 9 LYS H 3.388 3.159 3.388 3.162 3.128 3.244 0.031 10 0 "[ . 1 ]" 2
95 1 18 SER H 1 18 SER HB3 2.902 2.767 2.902 3.061 2.953 3.086 0.184 10 0 "[ . 1 ]" 2
96 1 8 GLY HA2 1 9 LYS H 3.398 3.169 3.398 3.481 3.461 3.537 0.139 8 0 "[ . 1 ]" 2
97 1 7 TYR HB3 1 9 LYS H 5.234 4.510 5.234 4.471 4.435 4.620 0.075 1 0 "[ . 1 ]" 2
98 1 18 SER H 1 22 CYS HB3 5.065 4.504 5.065 5.111 4.887 5.172 0.107 4 0 "[ . 1 ]" 2
99 1 5 CYS HB2 1 9 LYS H 6.064 5.091 6.064 5.250 5.079 5.318 0.012 13 0 "[ . 1 ]" 2
100 1 18 SER H 1 19 ALA MB 4.305 3.021 5.305 4.223 4.042 4.250 . 0 0 "[ . 1 ]" 2
101 1 9 LYS H 1 9 LYS HG3 3.287 2.618 3.787 2.681 2.635 2.758 . 0 0 "[ . 1 ]" 2
102 1 9 LYS H 1 9 LYS HG2 3.349 2.677 3.849 3.919 3.882 3.981 0.132 13 0 "[ . 1 ]" 2
103 1 6 LEU HB2 1 9 LYS H 6.264 5.092 6.264 5.624 5.602 5.666 . 0 0 "[ . 1 ]" 2
104 1 6 LEU QD 1 9 LYS H . 6.039 8.074 5.346 5.296 5.380 0.743 13 13 [-***********+] 2
105 1 22 CYS HA 1 23 GLN H 3.233 2.978 3.233 3.452 3.429 3.466 0.233 9 0 "[ . 1 ]" 2
106 1 20 SER HA 1 23 GLN H 3.668 3.453 3.668 3.117 3.096 3.136 0.357 13 0 "[ . 1 ]" 2
107 1 20 SER HB2 1 23 GLN H 4.923 4.756 4.923 4.899 4.886 4.908 . 0 0 "[ . 1 ]" 2
108 1 22 CYS HB3 1 23 GLN H 3.715 3.488 3.715 3.468 3.448 3.477 0.040 1 0 "[ . 1 ]" 2
109 1 22 CYS HB2 1 23 GLN H 3.279 3.218 3.279 3.100 3.092 3.112 0.126 10 0 "[ . 1 ]" 2
110 1 10 CYS HB3 1 23 GLN H 8.020 6.589 8.020 6.354 6.321 6.425 0.268 13 0 "[ . 1 ]" 2
111 1 10 CYS HB2 1 23 GLN H 5.034 4.984 5.034 5.245 5.217 5.264 0.230 4 0 "[ . 1 ]" 2
112 1 23 GLN H 1 23 GLN HB3 3.088 2.830 3.088 3.460 3.445 3.484 0.396 3 0 "[ . 1 ]" 2
113 1 23 GLN H 1 23 GLN HB2 2.581 2.467 2.581 2.447 2.431 2.471 0.036 8 0 "[ . 1 ]" 2
114 1 23 GLN H 1 24 ARG HB2 4.945 4.656 4.945 4.933 4.715 5.062 0.117 9 0 "[ . 1 ]" 2
115 1 23 GLN H 1 24 ARG HB3 5.074 4.838 5.074 5.123 4.919 5.203 0.129 4 0 "[ . 1 ]" 2
116 1 19 ALA MB 1 23 GLN H 5.467 4.066 6.467 4.689 4.638 4.780 . 0 0 "[ . 1 ]" 2
117 1 1 HIS HA 1 1 HIS HD2 4.391 2.779 5.391 4.629 4.583 4.659 . 0 0 "[ . 1 ]" 2
118 1 1 HIS HD2 1 15 GLY HA3 4.019 2.776 5.019 4.268 4.076 4.737 . 0 0 "[ . 1 ]" 2
119 1 1 HIS QB 1 1 HIS HD2 2.762 2.036 3.762 2.520 2.492 2.551 . 0 0 "[ . 1 ]" 2
120 1 1 HIS HD2 1 13 TYR QB 4.268 2.749 4.801 4.046 3.923 4.259 . 0 0 "[ . 1 ]" 2
121 1 21 CYS H 1 21 CYS HA 3.175 2.943 3.175 2.971 2.966 2.976 . 0 0 "[ . 1 ]" 2
122 1 19 ALA HA 1 21 CYS H 4.308 4.234 4.308 4.533 4.511 4.611 0.303 13 0 "[ . 1 ]" 2
123 1 20 SER HA 1 21 CYS H 3.540 3.370 3.540 3.546 3.538 3.552 0.012 2 0 "[ . 1 ]" 2
124 1 20 SER HB3 1 21 CYS H 3.711 3.435 3.711 3.966 3.961 3.973 0.262 13 0 "[ . 1 ]" 2
125 1 20 SER HB2 1 21 CYS H 3.591 3.317 3.591 3.624 3.619 3.644 0.053 13 0 "[ . 1 ]" 2
126 1 21 CYS H 1 22 CYS HB2 4.499 4.464 4.499 4.504 4.475 4.516 0.017 4 0 "[ . 1 ]" 2
127 1 5 CYS HB3 1 21 CYS H 4.247 4.197 4.247 4.576 4.552 4.623 0.376 13 0 "[ . 1 ]" 2
128 1 5 CYS HB2 1 21 CYS H 6.255 5.342 6.255 5.132 5.090 5.165 0.252 4 0 "[ . 1 ]" 2
129 1 19 ALA MB 1 21 CYS H 4.005 2.858 5.005 3.164 3.134 3.239 . 0 0 "[ . 1 ]" 2
130 1 22 CYS HB3 1 23 GLN QE 4.784 4.202 4.784 3.500 3.426 3.547 0.776 4 13 [-**+*********] 2
131 1 22 CYS HB2 1 23 GLN QE 4.299 4.072 4.299 3.770 3.739 3.807 0.333 4 0 "[ . 1 ]" 2
132 1 19 ALA MB 1 23 GLN QE 6.225 4.738 7.225 4.739 4.695 4.760 0.043 4 0 "[ . 1 ]" 2
133 1 13 TYR H 1 13 TYR HA 3.142 2.976 3.142 3.023 3.011 3.036 . 0 0 "[ . 1 ]" 2
134 1 13 TYR H 1 14 HYP HA 6.535 5.403 6.535 5.368 5.293 5.443 0.110 4 0 "[ . 1 ]" 2
135 1 11 ARG HA 1 13 TYR H 4.684 4.482 4.684 4.756 4.595 4.849 0.165 12 0 "[ . 1 ]" 2
136 1 12 ARG HA 1 13 TYR H 2.527 2.504 2.527 2.374 2.305 2.478 0.199 6 0 "[ . 1 ]" 2
137 1 12 ARG QB 1 13 TYR H 4.325 3.990 4.325 3.925 3.837 4.009 0.153 11 0 "[ . 1 ]" 2
138 1 11 ARG QB 1 13 TYR H 3.910 3.785 3.910 3.628 3.281 3.935 0.504 3 1 "[ + . 1 ]" 2
139 1 7 TYR HA 1 7 TYR QD 2.804 . 4.804 2.708 2.621 2.740 . 0 0 "[ . 1 ]" 2
140 1 7 TYR HB3 1 7 TYR QD 3.046 . 5.046 2.836 2.812 2.884 . 0 0 "[ . 1 ]" 2
141 1 7 TYR HB2 1 7 TYR QD 2.718 . 4.718 2.255 2.242 2.296 . 0 0 "[ . 1 ]" 2
142 1 6 LEU HG 1 7 TYR QD 3.389 . 5.389 3.259 3.115 3.301 . 0 0 "[ . 1 ]" 2
143 1 6 LEU QD 1 7 TYR QD 4.598 . 7.598 3.397 3.287 3.428 . 0 0 "[ . 1 ]" 2
144 1 1 HIS HA 1 13 TYR QD 4.811 2.261 6.811 4.913 4.843 4.947 . 0 0 "[ . 1 ]" 2
145 1 13 TYR QD 1 14 HYP HA 5.514 3.047 7.514 6.100 6.033 6.282 . 0 0 "[ . 1 ]" 2
146 1 11 ARG HA 1 13 TYR QD 5.266 3.092 7.266 5.753 5.333 6.055 . 0 0 "[ . 1 ]" 2
147 1 2 HYP HG 1 13 TYR QD 5.152 2.349 7.152 3.855 3.798 3.909 . 0 0 "[ . 1 ]" 2
148 1 1 HIS QB 1 13 TYR QD 4.697 2.042 5.864 3.253 3.056 3.356 . 0 0 "[ . 1 ]" 2
149 1 13 TYR QB 1 13 TYR QD 2.836 . 4.599 2.186 2.177 2.235 . 0 0 "[ . 1 ]" 2
150 1 11 ARG QG 1 13 TYR QD 5.082 2.333 7.082 3.677 2.973 5.009 . 0 0 "[ . 1 ]" 2
151 1 11 ARG QB 1 13 TYR QD 3.890 . 5.890 3.502 2.660 4.260 . 0 0 "[ . 1 ]" 2
152 1 6 LEU QD 1 13 TYR QD 8.774 4.140 11.774 5.223 4.628 5.357 . 0 0 "[ . 1 ]" 2
153 1 18 SER HA 1 23 GLN QE 3.566 3.406 3.566 2.151 2.122 2.283 1.284 9 13 [********+***-] 2
154 1 20 SER HA 1 23 GLN QE 4.979 4.696 4.979 3.807 3.786 3.855 0.910 3 13 [**+*********-] 2
155 1 18 SER HB3 1 23 GLN QE 5.050 4.499 5.050 4.168 4.116 4.380 0.383 9 0 "[ . 1 ]" 2
156 1 7 TYR HA 1 7 TYR QE 4.789 2.178 6.789 4.899 4.860 4.930 . 0 0 "[ . 1 ]" 2
157 1 6 LEU HA 1 7 TYR QE 5.999 2.901 7.999 5.493 5.386 5.588 . 0 0 "[ . 1 ]" 2
158 1 7 TYR HB2 1 7 TYR QE 4.789 . 6.789 4.335 4.321 4.351 . 0 0 "[ . 1 ]" 2
159 1 6 LEU HB3 1 7 TYR QE 4.968 2.828 6.968 4.155 4.015 4.565 . 0 0 "[ . 1 ]" 2
160 1 6 LEU HB2 1 7 TYR QE 5.463 2.977 7.463 5.295 5.236 5.488 . 0 0 "[ . 1 ]" 2
161 1 6 LEU HG 1 7 TYR QE 4.025 . 6.025 3.234 3.136 3.291 . 0 0 "[ . 1 ]" 2
162 1 6 LEU QD 1 7 TYR QE 4.494 . 7.494 2.725 2.704 2.742 . 0 0 "[ . 1 ]" 2
163 1 1 HIS HA 1 13 TYR QE 5.779 3.331 7.779 5.763 5.717 6.009 . 0 0 "[ . 1 ]" 2
164 1 11 ARG HA 1 13 TYR QE 4.838 2.477 6.838 5.884 5.253 6.285 . 0 0 "[ . 1 ]" 2
165 1 2 HYP HG 1 13 TYR QE 3.820 . 5.820 3.070 2.975 3.331 . 0 0 "[ . 1 ]" 2
166 1 11 ARG QD 1 13 TYR QE 3.947 . 5.943 2.316 2.190 2.928 . 0 0 "[ . 1 ]" 2
167 1 11 ARG QG 1 13 TYR QE 3.673 . 5.673 3.238 2.662 4.234 . 0 0 "[ . 1 ]" 2
168 1 11 ARG QB 1 13 TYR QE 3.188 . 5.188 3.508 2.869 4.067 . 0 0 "[ . 1 ]" 2
169 1 5 CYS HA 1 11 ARG HE 6.831 4.947 6.831 5.818 5.441 6.405 . 0 0 "[ . 1 ]" 2
170 1 11 ARG HA 1 11 ARG HE 4.165 3.789 4.165 4.233 3.738 4.649 0.484 4 0 "[ . 1 ]" 2
171 1 11 ARG HE 1 11 ARG QG 2.942 2.774 2.942 2.307 1.941 2.833 0.833 9 5 "[ * . * +* - ]" 2
172 1 11 ARG QB 1 11 ARG HE 3.141 2.897 3.141 2.829 2.221 3.681 0.676 2 10 "[*+ ** *-****]" 2
173 1 6 LEU QD 1 11 ARG HE 5.535 4.144 6.535 3.136 2.845 3.313 1.299 4 13 [-**+*********] 2
174 1 7 TYR H 1 8 GLY H 2.637 2.609 2.637 2.408 2.400 2.418 0.209 2 0 "[ . 1 ]" 2
175 1 6 LEU H 1 7 TYR H 4.423 3.712 4.423 3.923 3.896 3.979 . 0 0 "[ . 1 ]" 2
176 1 7 TYR H 1 9 LYS H 4.734 4.002 4.734 4.251 4.180 4.374 . 0 0 "[ . 1 ]" 2
177 1 7 TYR H 1 7 TYR QD 3.513 . 5.513 3.366 3.029 3.497 . 0 0 "[ . 1 ]" 2
178 1 7 TYR H 1 7 TYR QE 4.785 2.606 6.785 4.791 4.642 4.888 . 0 0 "[ . 1 ]" 2
179 1 19 ALA H 1 20 SER H 4.296 3.707 4.296 4.489 4.480 4.500 0.204 4 0 "[ . 1 ]" 2
180 1 20 SER H 1 22 CYS H 4.546 4.070 4.546 4.069 4.057 4.103 0.013 8 0 "[ . 1 ]" 2
181 1 18 SER H 1 20 SER H 6.882 6.114 6.882 6.575 6.549 6.689 . 0 0 "[ . 1 ]" 2
182 1 20 SER H 1 23 GLN H 7.055 5.078 7.055 4.992 4.980 4.999 0.098 13 0 "[ . 1 ]" 2
183 1 20 SER H 1 21 CYS H 3.189 3.095 3.189 3.018 3.007 3.023 0.088 13 0 "[ . 1 ]" 2
184 1 4 CYS H 1 6 LEU H 6.073 5.700 6.073 5.903 5.811 6.061 . 0 0 "[ . 1 ]" 2
185 1 4 CYS H 1 13 TYR QD 5.542 2.687 7.542 4.746 4.695 4.911 . 0 0 "[ . 1 ]" 2
186 1 4 CYS H 1 13 TYR QE 5.746 3.020 7.746 5.269 5.204 5.418 . 0 0 "[ . 1 ]" 2
187 1 10 CYS H 1 11 ARG H 5.522 4.004 5.522 4.230 3.975 4.341 0.029 4 0 "[ . 1 ]" 2
188 1 6 LEU H 1 11 ARG H 4.144 3.861 4.144 4.127 3.869 4.214 0.070 8 0 "[ . 1 ]" 2
189 1 11 ARG H 1 12 ARG H 3.986 3.484 3.986 4.393 4.309 4.441 0.455 10 0 "[ . 1 ]" 2
190 1 11 ARG H 1 13 TYR QD 5.717 3.266 7.717 5.199 5.117 5.392 . 0 0 "[ . 1 ]" 2
191 1 11 ARG H 1 13 TYR QE 5.510 2.608 7.510 5.489 5.066 5.652 . 0 0 "[ . 1 ]" 2
192 1 11 ARG H 1 11 ARG HE 4.422 4.090 4.422 4.465 4.051 4.998 0.576 4 1 "[ +. 1 ]" 2
193 1 15 GLY H 1 17 SER H 3.468 3.350 3.468 3.735 3.671 3.833 0.365 4 0 "[ . 1 ]" 2
194 1 15 GLY H 1 16 CYS H 2.565 2.536 2.565 2.255 2.234 2.292 0.302 11 0 "[ . 1 ]" 2
195 1 15 GLY H 1 18 SER H 6.665 5.625 6.665 5.871 5.565 5.960 0.060 13 0 "[ . 1 ]" 2
196 1 13 TYR H 1 15 GLY H 4.972 4.875 4.972 5.383 5.341 5.428 0.456 11 0 "[ . 1 ]" 2
197 1 13 TYR QD 1 15 GLY H 6.763 4.683 8.763 6.813 6.740 6.903 . 0 0 "[ . 1 ]" 2
198 1 6 LEU H 1 8 GLY H 3.663 3.645 3.663 3.621 3.578 3.642 0.067 12 0 "[ . 1 ]" 2
199 1 8 GLY H 1 9 LYS H 2.853 2.802 2.853 2.710 2.641 2.784 0.161 13 0 "[ . 1 ]" 2
200 1 7 TYR QD 1 8 GLY H 5.361 2.345 7.361 4.755 4.664 4.789 . 0 0 "[ . 1 ]" 2
201 1 7 TYR QE 1 8 GLY H 6.149 3.766 8.149 6.464 6.433 6.496 . 0 0 "[ . 1 ]" 2
202 1 1 HIS HE1 1 13 TYR QD 4.867 2.657 6.867 5.297 5.152 5.387 . 0 0 "[ . 1 ]" 2
203 1 1 HIS HE1 1 13 TYR QE 6.392 4.119 8.392 7.024 6.938 7.103 . 0 0 "[ . 1 ]" 2
204 1 10 CYS H 1 22 CYS H 5.824 5.785 5.824 5.915 5.903 5.936 0.112 4 0 "[ . 1 ]" 2
205 1 9 LYS H 1 10 CYS H 4.220 3.798 4.220 4.271 4.212 4.305 0.085 12 0 "[ . 1 ]" 2
206 1 16 CYS H 1 17 SER H 2.549 2.534 2.549 2.358 2.336 2.373 0.198 8 0 "[ . 1 ]" 2
207 1 17 SER H 1 19 ALA H 3.901 3.830 3.901 4.168 4.054 4.183 0.282 7 0 "[ . 1 ]" 2
208 1 22 CYS H 1 24 ARG H 4.004 3.973 4.004 4.180 4.158 4.215 0.211 13 0 "[ . 1 ]" 2
209 1 17 SER H 1 18 SER H 2.919 2.868 2.919 2.770 2.742 2.782 0.126 13 0 "[ . 1 ]" 2
210 1 23 GLN H 1 24 ARG H 3.227 3.210 3.227 2.835 2.804 2.883 0.406 4 0 "[ . 1 ]" 2
211 1 6 LEU H 1 9 LYS H 2.878 2.865 2.878 3.047 3.024 3.068 0.190 1 0 "[ . 1 ]" 2
212 1 6 LEU H 1 7 TYR QD 5.387 3.342 7.387 5.115 4.976 5.448 . 0 0 "[ . 1 ]" 2
213 1 6 LEU H 1 13 TYR QE 5.867 3.630 7.867 5.657 4.559 5.862 . 0 0 "[ . 1 ]" 2
214 1 6 LEU H 1 11 ARG HE 4.423 4.037 4.423 4.292 3.936 4.704 0.281 4 0 "[ . 1 ]" 2
215 1 16 CYS H 1 18 SER H 4.005 3.859 4.005 4.219 4.168 4.233 0.228 10 0 "[ . 1 ]" 2
216 1 13 TYR H 1 16 CYS H 4.621 4.084 4.621 4.480 4.416 4.541 . 0 0 "[ . 1 ]" 2
217 1 13 TYR QD 1 16 CYS H 5.039 2.499 7.039 6.221 5.939 6.367 . 0 0 "[ . 1 ]" 2
218 1 5 CYS H 1 13 TYR QE 5.982 3.558 7.982 5.860 5.528 5.908 . 0 0 "[ . 1 ]" 2
219 1 12 ARG H 1 12 ARG HE 4.477 4.395 4.477 4.510 4.384 4.610 0.133 4 0 "[ . 1 ]" 2
220 1 12 ARG H 1 13 TYR H 3.382 3.320 3.382 3.639 3.463 3.701 0.319 5 0 "[ . 1 ]" 2
221 1 12 ARG H 1 13 TYR QD 5.527 2.906 7.527 5.323 4.762 5.630 . 0 0 "[ . 1 ]" 2
222 1 12 ARG H 1 13 TYR QE 7.133 3.251 9.133 5.867 5.158 6.286 . 0 0 "[ . 1 ]" 2
223 1 11 ARG HE 1 12 ARG H 5.748 5.494 5.748 5.697 5.478 5.868 0.120 8 0 "[ . 1 ]" 2
224 1 18 SER H 1 19 ALA H 2.451 2.413 2.451 2.344 2.327 2.353 0.086 4 0 "[ . 1 ]" 2
225 1 22 CYS H 1 23 GLN H 2.348 2.277 2.348 2.367 2.337 2.388 0.040 10 0 "[ . 1 ]" 2
226 1 21 CYS H 1 22 CYS H 2.902 2.881 2.902 2.753 2.746 2.759 0.135 13 0 "[ . 1 ]" 2
227 1 7 TYR QD 1 9 LYS H 4.701 2.438 6.701 4.515 4.421 4.883 . 0 0 "[ . 1 ]" 2
228 1 18 SER H 1 23 GLN QE 5.197 5.118 5.197 4.443 4.418 4.484 0.700 9 13 [********+***-] 2
229 1 9 LYS H 1 11 ARG HE 5.675 5.290 5.675 5.656 5.309 6.024 0.349 8 0 "[ . 1 ]" 2
230 1 1 HIS HD2 1 13 TYR QD 4.868 2.772 6.868 5.866 5.785 6.004 . 0 0 "[ . 1 ]" 2
231 1 13 TYR H 1 13 TYR QD 2.964 . 4.964 3.499 3.391 3.575 . 0 0 "[ . 1 ]" 2
232 1 13 TYR H 1 13 TYR QE 4.008 . 6.008 5.081 4.943 5.170 . 0 0 "[ . 1 ]" 2
233 1 7 TYR QD 1 11 ARG HE 3.383 . 5.383 4.138 4.017 4.525 . 0 0 "[ . 1 ]" 2
234 1 7 TYR QE 1 11 ARG HE 3.142 . 5.142 3.930 3.707 4.233 . 0 0 "[ . 1 ]" 2
235 1 5 CYS HA 1 6 LEU HA 4.452 4.398 4.452 4.466 4.455 4.495 0.043 8 0 "[ . 1 ]" 2
236 1 5 CYS HA 1 11 ARG QD . 4.488 6.073 4.745 3.174 5.723 1.314 8 2 "[ -. + 1 ]" 2
237 1 5 CYS HA 1 5 CYS HB3 2.810 2.608 2.810 2.374 2.342 2.424 0.266 4 0 "[ . 1 ]" 2
238 1 5 CYS HA 1 5 CYS HB2 3.253 2.864 3.253 3.072 3.049 3.094 . 0 0 "[ . 1 ]" 2
239 1 5 CYS HA 1 6 LEU HB2 5.393 3.910 5.393 4.613 4.536 4.687 . 0 0 "[ . 1 ]" 2
240 1 16 CYS HA 1 19 ALA MB 4.292 2.958 5.292 3.034 2.524 3.115 0.434 13 0 "[ . 1 ]" 2
241 1 22 CYS HA 1 22 CYS HB3 2.690 2.447 2.690 2.746 2.739 2.757 0.067 1 0 "[ . 1 ]" 2
242 1 22 CYS HA 1 22 CYS HB2 2.844 2.598 2.844 3.052 3.046 3.066 0.222 13 0 "[ . 1 ]" 2
243 1 10 CYS HA 1 10 CYS HB3 2.604 2.254 2.604 2.945 2.932 2.953 0.349 5 0 "[ . 1 ]" 2
244 1 10 CYS HA 1 10 CYS HB2 2.282 2.174 2.282 2.217 2.193 2.234 . 0 0 "[ . 1 ]" 2
245 1 13 TYR QB 1 14 HYP HG 3.798 3.239 3.798 3.902 3.887 3.917 0.119 4 0 "[ . 1 ]" 2
246 1 3 HYP HG 1 6 LEU QD 5.357 4.087 5.582 2.598 2.552 2.702 1.535 13 13 [***-********+] 2
247 1 1 HIS HA 1 1 HIS QB 2.389 2.320 2.389 2.106 2.102 2.114 0.218 9 0 "[ . 1 ]" 2
248 1 1 HIS HA 1 13 TYR QB 4.434 3.852 4.434 3.948 3.703 4.014 0.149 4 0 "[ . 1 ]" 2
249 1 9 LYS HA 1 10 CYS HB3 3.251 2.690 3.751 3.904 3.880 3.923 0.172 8 0 "[ . 1 ]" 2
250 1 9 LYS HA 1 10 CYS HB2 3.285 3.231 3.285 3.675 3.627 3.725 0.440 4 0 "[ . 1 ]" 2
251 1 9 LYS HA 1 9 LYS HG3 3.139 3.050 3.139 3.124 2.953 3.209 0.097 11 0 "[ . 1 ]" 2
252 1 9 LYS HA 1 9 LYS HG2 2.993 2.934 2.993 2.848 2.809 2.895 0.125 8 0 "[ . 1 ]" 2
253 1 18 SER HA 1 18 SER HB2 2.412 2.365 2.412 2.424 2.421 2.428 0.016 13 0 "[ . 1 ]" 2
254 1 18 SER HA 1 22 CYS HB3 4.576 4.536 4.576 4.761 4.716 4.777 0.201 10 0 "[ . 1 ]" 2
255 1 18 SER HA 1 22 CYS HB2 4.504 4.405 4.504 4.600 4.587 4.705 0.201 13 0 "[ . 1 ]" 2
256 1 18 SER HA 1 19 ALA MB 5.063 3.843 6.063 4.683 4.666 4.764 . 0 0 "[ . 1 ]" 2
257 1 7 TYR HA 1 7 TYR HB3 2.340 2.295 2.340 2.309 2.303 2.325 . 0 0 "[ . 1 ]" 2
258 1 7 TYR HA 1 7 TYR HB2 3.164 2.644 3.164 3.020 3.016 3.027 . 0 0 "[ . 1 ]" 2
259 1 6 LEU HG 1 7 TYR HA 4.412 4.151 4.412 4.384 4.329 4.433 0.021 4 0 "[ . 1 ]" 2
260 1 23 GLN HA 1 23 GLN HB3 2.621 2.392 2.621 2.432 2.414 2.442 . 0 0 "[ . 1 ]" 2
261 1 23 GLN HA 1 23 GLN HB2 2.647 2.552 2.647 3.025 3.019 3.029 0.382 5 0 "[ . 1 ]" 2
262 1 24 ARG HA 1 24 ARG HB2 2.829 2.734 2.829 2.708 2.519 2.913 0.215 13 0 "[ . 1 ]" 2
263 1 6 LEU HA 1 6 LEU HG 3.078 2.981 3.078 2.927 2.910 2.954 0.071 9 0 "[ . 1 ]" 2
264 1 6 LEU HA 1 6 LEU QD . 2.674 3.854 2.120 2.093 2.153 0.581 2 13 [*+*-*********] 2
265 1 1 HIS QB 1 2 HYP HG 3.690 3.052 4.190 4.232 4.224 4.242 0.052 13 0 "[ . 1 ]" 2
266 1 5 CYS HB3 1 8 GLY HA3 4.233 3.850 4.233 4.351 4.338 4.371 0.138 4 0 "[ . 1 ]" 2
267 1 20 SER HA 1 22 CYS HB3 5.149 4.931 5.149 5.423 5.418 5.450 0.301 13 0 "[ . 1 ]" 2
268 1 20 SER HA 1 22 CYS HB2 4.221 4.158 4.221 4.334 4.320 4.378 0.157 13 0 "[ . 1 ]" 2
269 1 20 SER HA 1 23 GLN HB3 3.583 3.067 4.083 4.370 4.354 4.383 0.300 3 0 "[ . 1 ]" 2
270 1 20 SER HA 1 23 GLN HB2 3.261 3.150 3.261 3.084 3.067 3.091 0.083 13 0 "[ . 1 ]" 2
271 1 19 ALA MB 1 20 SER HA 4.878 3.562 5.878 4.348 4.332 4.356 . 0 0 "[ . 1 ]" 2
272 1 12 ARG HA 1 12 ARG QB 2.589 2.547 2.589 2.227 2.159 2.349 0.388 6 0 "[ . 1 ]" 2
273 1 11 ARG QB 1 12 ARG HA 4.371 4.150 4.371 4.406 4.170 4.542 0.171 11 0 "[ . 1 ]" 2
274 1 18 SER HB3 1 19 ALA MB 8.472 4.958 9.472 6.140 5.936 6.167 . 0 0 "[ . 1 ]" 2
275 1 5 CYS HB3 1 8 GLY HA2 3.243 3.240 3.243 3.101 3.067 3.148 0.173 9 0 "[ . 1 ]" 2
276 1 5 CYS HB2 1 8 GLY HA2 3.611 3.597 3.611 3.771 3.692 3.800 0.189 8 0 "[ . 1 ]" 2
277 1 16 CYS QB 1 19 ALA MB 3.977 2.763 4.977 3.396 3.376 3.521 . 0 0 "[ . 1 ]" 2
278 1 6 LEU HG 1 7 TYR HB3 5.598 4.209 5.598 4.964 4.909 4.989 . 0 0 "[ . 1 ]" 2
279 1 6 LEU QD 1 7 TYR HB3 6.082 4.440 7.082 5.138 5.073 5.168 . 0 0 "[ . 1 ]" 2
280 1 19 ALA MB 1 22 CYS HB3 3.843 2.526 4.843 3.733 3.687 3.891 . 0 0 "[ . 1 ]" 2
281 1 19 ALA MB 1 22 CYS HB2 3.590 2.342 4.590 2.455 2.395 2.595 . 0 0 "[ . 1 ]" 2
282 1 6 LEU HG 1 7 TYR HB2 4.029 3.887 4.029 4.315 4.247 4.360 0.331 1 0 "[ . 1 ]" 2
283 1 5 CYS HB2 1 19 ALA MB 6.548 4.390 7.548 5.119 5.018 5.162 . 0 0 "[ . 1 ]" 2
284 1 6 LEU HB3 1 6 LEU HG 2.488 2.399 2.488 2.340 2.295 2.349 0.104 8 0 "[ . 1 ]" 2
285 1 6 LEU HB3 1 6 LEU QD 3.010 2.229 4.010 2.284 2.214 2.328 0.015 8 0 "[ . 1 ]" 2
286 1 6 LEU HB2 1 6 LEU HG 2.570 2.541 2.570 2.909 2.900 2.925 0.355 4 0 "[ . 1 ]" 2
287 1 6 LEU HB2 1 6 LEU QD 3.218 2.051 4.002 2.236 2.208 2.271 . 0 0 "[ . 1 ]" 2
288 1 6 LEU QD 1 6 LEU HG 2.508 . 3.508 1.920 1.913 1.934 . 0 0 "[ . 1 ]" 2
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