NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429647 |
2jmn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jmn
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 53
_Distance_constraint_stats_list.Viol_count 417
_Distance_constraint_stats_list.Viol_total 19911.521
_Distance_constraint_stats_list.Viol_max 19.500
_Distance_constraint_stats_list.Viol_rms 3.4561
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9392
_Distance_constraint_stats_list.Viol_average_violations_only 2.3875
_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 GLY 669.570 19.500 6 20 [*****+*****-********]
1 2 ILE 211.773 11.161 8 20 [*******+***-********]
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 PHE 0.009 0.009 17 0 "[ . 1 . 2]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 ASN 0.057 0.022 1 0 "[ . 1 . 2]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 HIS 0.049 0.022 1 0 "[ . 1 . 2]"
2 6 LEU 0.529 0.117 2 0 "[ . 1 . 2]"
2 7 CYS 0.476 0.080 15 0 "[ . 1 . 2]"
2 8 GLY 17.807 0.814 3 12 "[* +*. * ** * *- ***2]"
2 9 SER 22.536 0.719 6 20 [**-**+**************]
2 10 ASP 19.334 0.845 2 20 [*+*********-********]
2 11 LEU 13.481 0.595 9 9 "[ * -** *+1* * *]"
2 12 VAL 19.641 0.814 3 12 "[* +*. * ** * *- ***2]"
2 13 GLU 21.215 0.719 6 20 [**-**+**************]
2 14 ALA 23.808 0.845 2 20 [*+*********-********]
2 15 LEU 29.150 0.808 9 20 [***-****+***********]
2 16 TYR 18.828 0.569 7 11 "[-*****+ ** . **2]"
2 17 LEU 1.572 0.462 3 0 "[ . 1 . 2]"
2 18 VAL 4.949 0.679 3 1 "[ + . 1 . 2]"
2 19 CYS 19.095 0.808 9 20 [********+*********-*]
2 20 GLY 370.893 19.500 6 20 [-****+**************]
2 21 GLU 314.609 16.494 6 20 [*****+*****-********]
2 22 ARG 211.773 11.161 8 20 [*******+***-********]
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 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.707 5.603 7.209 0.009 17 0 "[ . 1 . 2]" 1
2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.991 5.751 6.377 . 0 0 "[ . 1 . 2]" 1
3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 7.178 7.064 7.222 0.022 1 0 "[ . 1 . 2]" 1
4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.613 6.342 6.777 . 0 0 "[ . 1 . 2]" 1
5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 7.034 6.905 7.142 . 0 0 "[ . 1 . 2]" 1
6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 7.089 6.861 7.317 0.117 2 0 "[ . 1 . 2]" 1
7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 5.765 5.602 5.982 . 0 0 "[ . 1 . 2]" 1
8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.675 5.580 5.767 . 0 0 "[ . 1 . 2]" 1
9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.028 4.969 5.138 . 0 0 "[ . 1 . 2]" 1
10 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.534 5.476 5.586 . 0 0 "[ . 1 . 2]" 1
11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.079 5.041 5.114 . 0 0 "[ . 1 . 2]" 1
12 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.775 5.738 5.822 . 0 0 "[ . 1 . 2]" 1
13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.271 5.174 5.372 . 0 0 "[ . 1 . 2]" 1
14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.234 5.057 5.368 . 0 0 "[ . 1 . 2]" 1
15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.407 5.322 5.500 . 0 0 "[ . 1 . 2]" 1
16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.885 5.781 5.954 . 0 0 "[ . 1 . 2]" 1
17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.302 5.190 5.465 . 0 0 "[ . 1 . 2]" 1
18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.865 5.698 5.981 . 0 0 "[ . 1 . 2]" 1
19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 6.099 5.869 6.363 . 0 0 "[ . 1 . 2]" 1
20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.170 5.117 5.298 . 0 0 "[ . 1 . 2]" 1
21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 22.930 22.235 23.694 16.494 6 20 [*****+*****-********] 1
22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 17.789 17.064 18.361 11.161 8 20 [*******+***-********] 1
23 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.558 5.186 5.811 . 0 0 "[ . 1 . 2]" 1
24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.346 5.071 5.615 . 0 0 "[ . 1 . 2]" 1
25 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.504 5.198 5.960 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 5.438 5.211 5.777 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.818 5.606 5.947 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.527 5.361 5.735 . 0 0 "[ . 1 . 2]" 1
29 2 7 CYS O 2 10 ASP H . 2.300 2.600 2.481 2.220 2.628 0.080 15 0 "[ . 1 . 2]" 1
30 2 7 CYS O 2 10 ASP N . 2.700 3.300 2.841 2.622 3.075 0.078 20 0 "[ . 1 . 2]" 1
31 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.344 1.990 2.632 0.310 12 0 "[ . 1 . 2]" 1
32 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.896 2.508 3.282 0.192 19 0 "[ . 1 . 2]" 1
33 2 9 SER O 2 12 VAL H . 2.300 2.600 2.248 2.148 2.328 0.152 20 0 "[ . 1 . 2]" 1
34 2 9 SER O 2 12 VAL N . 2.700 3.300 2.609 2.550 2.650 0.150 20 0 "[ . 1 . 2]" 1
35 2 8 GLY O 2 12 VAL H . 2.300 2.600 1.720 1.486 2.042 0.814 3 12 "[* +*. * ** * *- ***2]" 1
36 2 8 GLY O 2 12 VAL N . 2.700 3.300 2.660 2.428 2.987 0.272 3 0 "[ . 1 . 2]" 1
37 2 9 SER O 2 13 GLU H . 2.300 2.600 1.624 1.581 1.681 0.719 6 20 [**-**+**************] 1
38 2 9 SER O 2 13 GLU N . 2.700 3.300 2.394 2.367 2.416 0.333 1 0 "[ . 1 . 2]" 1
39 2 10 ASP O 2 14 ALA H . 2.300 2.600 1.544 1.455 1.659 0.845 2 20 [*+*********-********] 1
40 2 10 ASP O 2 14 ALA N . 2.700 3.300 2.513 2.418 2.632 0.282 4 0 "[ . 1 . 2]" 1
41 2 11 LEU O 2 15 LEU H . 2.300 2.600 1.816 1.705 1.963 0.595 9 9 "[ * -** *+1* * *]" 1
42 2 11 LEU O 2 15 LEU N . 2.700 3.300 2.730 2.617 2.902 0.083 9 0 "[ . 1 . 2]" 1
43 2 12 VAL O 2 16 TYR H . 2.300 2.600 2.155 2.090 2.219 0.210 10 0 "[ . 1 . 2]" 1
44 2 12 VAL O 2 16 TYR N . 2.700 3.300 2.885 2.829 3.005 . 0 0 "[ . 1 . 2]" 1
45 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.274 1.838 2.414 0.462 3 0 "[ . 1 . 2]" 1
46 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.189 2.746 3.320 0.020 20 0 "[ . 1 . 2]" 1
47 2 14 ALA O 2 18 VAL H . 2.300 2.600 2.059 1.621 2.286 0.679 3 1 "[ + . 1 . 2]" 1
48 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.988 2.569 3.211 0.131 3 0 "[ . 1 . 2]" 1
49 2 15 LEU O 2 19 CYS H . 2.300 2.600 1.575 1.492 1.676 0.808 9 20 [********+*********-*] 1
50 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.470 2.410 2.576 0.290 18 0 "[ . 1 . 2]" 1
51 1 1 GLY N 2 20 GLY O . 2.700 3.300 21.048 19.386 22.800 19.500 6 20 [*****+******-*******] 1
52 2 16 TYR O 2 20 GLY H . 2.300 2.600 1.788 1.731 1.853 0.569 7 11 "[-*****+ ** . **2]" 1
53 2 16 TYR O 2 20 GLY N . 2.700 3.300 2.415 2.403 2.427 0.297 1 0 "[ . 1 . 2]" 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 307
_Distance_constraint_stats_list.Viol_count 575
_Distance_constraint_stats_list.Viol_total 8937.629
_Distance_constraint_stats_list.Viol_max 6.319
_Distance_constraint_stats_list.Viol_rms 0.4878
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0728
_Distance_constraint_stats_list.Viol_average_violations_only 0.7772
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 217.345 6.319 16 20 [*****-*********+****]
1 3 VAL 5.972 0.202 19 0 "[ . 1 . 2]"
1 4 GLU 190.930 5.078 4 20 [***+************-***]
1 5 GLN 22.250 0.880 10 20 [*********+******-***]
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 15.314 0.820 19 19 "[** ************-**+*]"
1 8 THR 15.314 0.820 19 19 "[** ************-**+*]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 VAL 0.046 0.033 15 0 "[ . 1 . 2]"
2 3 ASN 1.496 0.107 6 0 "[ . 1 . 2]"
2 4 GLN 3.372 0.128 19 0 "[ . 1 . 2]"
2 5 HIS 0.984 0.083 19 0 "[ . 1 . 2]"
2 6 LEU 0.616 0.083 19 0 "[ . 1 . 2]"
2 7 CYS 2.090 0.178 9 0 "[ . 1 . 2]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 3.319 0.178 9 0 "[ . 1 . 2]"
2 10 ASP 2.770 0.147 3 0 "[ . 1 . 2]"
2 11 LEU 1.235 0.060 12 0 "[ . 1 . 2]"
2 12 VAL 18.020 1.409 16 11 "[* *.* **1 ** *+*- 2]"
2 13 GLU 2.472 0.147 3 0 "[ . 1 . 2]"
2 14 ALA 0.274 0.044 17 0 "[ . 1 . 2]"
2 15 LEU 166.319 5.078 4 20 [***+*-**************]
2 16 TYR 152.928 6.319 16 20 [*************-*+****]
2 17 LEU 9.663 0.288 17 0 "[ . 1 . 2]"
2 18 VAL 1.556 0.095 1 0 "[ . 1 . 2]"
2 19 CYS 42.628 3.193 16 20 [*************-*+****]
2 20 GLY 0.057 0.030 3 0 "[ . 1 . 2]"
2 21 GLU 0.675 0.068 12 0 "[ . 1 . 2]"
2 22 ARG 0.588 0.068 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 2 1 PHE HA 2 2 VAL H 3.000 . 5.000 2.775 2.194 3.587 . 0 0 "[ . 1 . 2]" 2
2 2 1 PHE HB3 2 2 VAL H 3.400 . 4.400 3.170 2.023 4.204 . 0 0 "[ . 1 . 2]" 2
3 2 1 PHE HB2 2 2 VAL H 3.400 . 4.400 3.454 1.869 4.400 . 0 0 "[ . 1 . 2]" 2
4 2 2 VAL HA 2 2 VAL MG1 3.400 . 4.400 2.262 2.051 2.450 . 0 0 "[ . 1 . 2]" 2
5 2 2 VAL HA 2 2 VAL MG2 3.400 . 4.400 3.160 2.799 3.194 . 0 0 "[ . 1 . 2]" 2
6 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.549 2.280 2.733 0.033 15 0 "[ . 1 . 2]" 2
7 2 2 VAL H 2 2 VAL HB 3.000 . 5.000 3.762 3.283 3.939 . 0 0 "[ . 1 . 2]" 2
8 2 2 VAL H 2 2 VAL MG1 3.000 . 6.000 2.963 2.401 3.952 . 0 0 "[ . 1 . 2]" 2
9 2 2 VAL H 2 2 VAL MG2 3.400 . 4.400 2.092 1.858 2.347 . 0 0 "[ . 1 . 2]" 2
10 2 2 VAL MG1 2 3 ASN H 3.000 . 6.500 3.830 3.289 4.348 . 0 0 "[ . 1 . 2]" 2
11 2 2 VAL MG2 2 3 ASN H 3.000 . 6.500 3.552 2.849 4.416 . 0 0 "[ . 1 . 2]" 2
12 2 3 ASN HA 2 4 GLN HB3 3.400 . 4.400 4.472 4.433 4.507 0.107 6 0 "[ . 1 . 2]" 2
13 2 3 ASN HA 2 4 GLN H 3.000 . 3.400 2.195 2.178 2.283 . 0 0 "[ . 1 . 2]" 2
14 2 3 ASN HB3 2 4 GLN H 3.000 . 5.000 3.941 3.654 4.459 . 0 0 "[ . 1 . 2]" 2
15 2 3 ASN HB2 2 4 GLN H 3.000 . 5.000 4.201 3.630 4.507 . 0 0 "[ . 1 . 2]" 2
16 2 3 ASN H 2 3 ASN HB3 3.400 . 4.400 3.551 2.671 4.123 . 0 0 "[ . 1 . 2]" 2
17 2 3 ASN H 2 3 ASN HB2 3.400 . 4.400 3.273 2.395 3.833 . 0 0 "[ . 1 . 2]" 2
18 2 4 GLN HA 2 4 GLN HG3 2.700 . 5.000 2.667 2.595 3.286 . 0 0 "[ . 1 . 2]" 2
19 2 4 GLN HA 2 4 GLN HG2 2.700 . 5.000 3.400 3.284 4.005 . 0 0 "[ . 1 . 2]" 2
20 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.436 2.359 2.485 . 0 0 "[ . 1 . 2]" 2
21 2 4 GLN HB3 2 5 HIS H 3.400 . 4.400 3.805 3.702 3.956 . 0 0 "[ . 1 . 2]" 2
22 2 4 GLN HB2 2 5 HIS H 3.400 . 4.400 3.685 3.563 3.770 . 0 0 "[ . 1 . 2]" 2
23 2 4 GLN H 2 4 GLN HB3 2.300 . 2.700 2.696 2.419 2.761 0.061 1 0 "[ . 1 . 2]" 2
24 2 4 GLN H 2 4 GLN HB2 2.300 . 3.400 3.468 3.431 3.494 0.094 4 0 "[ . 1 . 2]" 2
25 2 4 GLN H 2 4 GLN HG3 3.000 . 5.000 4.647 3.942 4.725 . 0 0 "[ . 1 . 2]" 2
26 2 4 GLN H 2 4 GLN HG2 3.400 . 4.400 4.263 4.136 4.528 0.128 19 0 "[ . 1 . 2]" 2
27 2 5 HIS H 2 5 HIS HB3 2.300 . 3.700 3.711 3.665 3.732 0.032 17 0 "[ . 1 . 2]" 2
28 2 5 HIS H 2 5 HIS HB2 2.300 . 2.700 2.683 2.440 2.755 0.055 13 0 "[ . 1 . 2]" 2
29 2 5 HIS HA 2 6 LEU H 3.000 . 3.400 2.244 2.191 2.364 . 0 0 "[ . 1 . 2]" 2
30 2 5 HIS HA 2 6 LEU MD1 5.500 . 7.000 4.008 3.082 4.912 . 0 0 "[ . 1 . 2]" 2
31 2 5 HIS HA 2 6 LEU MD2 5.500 . 7.000 4.413 2.733 5.288 . 0 0 "[ . 1 . 2]" 2
32 2 5 HIS HB3 2 6 LEU H 3.000 . 5.500 3.190 2.712 3.620 . 0 0 "[ . 1 . 2]" 2
33 2 5 HIS HB2 2 6 LEU H 3.400 . 4.400 3.923 3.582 4.303 . 0 0 "[ . 1 . 2]" 2
34 2 5 HIS HA 2 5 HIS HD2 3.000 . 5.000 3.914 3.577 4.139 . 0 0 "[ . 1 . 2]" 2
35 2 5 HIS HB3 2 5 HIS HD2 3.000 . 4.300 3.547 2.731 3.998 . 0 0 "[ . 1 . 2]" 2
36 2 5 HIS HB2 2 5 HIS HD2 3.000 . 5.000 3.311 2.870 3.739 . 0 0 "[ . 1 . 2]" 2
37 2 5 HIS H 2 6 LEU H 3.000 . 4.500 4.515 4.390 4.583 0.083 19 0 "[ . 1 . 2]" 2
38 2 6 LEU H 2 6 LEU HB3 2.300 . 4.300 3.742 3.508 3.963 . 0 0 "[ . 1 . 2]" 2
39 2 6 LEU H 2 6 LEU HB2 2.300 . 3.400 2.643 2.268 2.996 . 0 0 "[ . 1 . 2]" 2
40 2 6 LEU HA 2 6 LEU HG 3.000 . 5.000 2.906 2.489 3.611 . 0 0 "[ . 1 . 2]" 2
41 2 6 LEU HA 2 6 LEU MD1 3.000 . 5.500 2.969 1.815 3.936 . 0 0 "[ . 1 . 2]" 2
42 2 6 LEU HA 2 6 LEU MD2 3.000 . 5.500 2.884 1.830 3.757 . 0 0 "[ . 1 . 2]" 2
43 2 6 LEU HA 2 7 CYS H 3.000 . 3.400 2.565 2.358 2.813 . 0 0 "[ . 1 . 2]" 2
44 2 6 LEU HA 2 10 ASP HB3 3.000 . 5.000 2.492 2.022 3.326 . 0 0 "[ . 1 . 2]" 2
45 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 3.057 2.680 3.276 . 0 0 "[ . 1 . 2]" 2
46 2 6 LEU HB3 2 6 LEU MD1 3.000 . 5.000 2.760 2.265 3.188 . 0 0 "[ . 1 . 2]" 2
47 2 6 LEU HB3 2 6 LEU MD2 3.000 . 5.000 2.427 2.173 3.179 . 0 0 "[ . 1 . 2]" 2
48 2 6 LEU HB3 2 7 CYS H 3.400 . 4.400 2.402 1.966 2.774 . 0 0 "[ . 1 . 2]" 2
49 2 6 LEU HB3 2 11 LEU HA 3.000 . 5.000 2.582 2.041 3.399 . 0 0 "[ . 1 . 2]" 2
50 2 6 LEU HB2 2 6 LEU MD1 3.000 . 5.000 2.399 2.123 3.201 . 0 0 "[ . 1 . 2]" 2
51 2 6 LEU HB2 2 6 LEU MD2 3.000 . 5.000 2.709 2.196 3.198 . 0 0 "[ . 1 . 2]" 2
52 2 6 LEU HB2 2 7 CYS H 3.400 . 4.400 3.456 2.657 4.056 . 0 0 "[ . 1 . 2]" 2
53 2 6 LEU H 2 6 LEU MD1 3.000 . 6.500 3.314 2.565 4.021 . 0 0 "[ . 1 . 2]" 2
54 2 6 LEU H 2 6 LEU MD2 3.000 . 6.500 3.669 2.507 4.074 . 0 0 "[ . 1 . 2]" 2
55 2 6 LEU H 2 7 CYS H 3.000 . 4.500 4.467 4.350 4.526 0.026 17 0 "[ . 1 . 2]" 2
56 2 6 LEU MD1 2 7 CYS H 3.000 . 6.500 4.144 2.957 4.779 . 0 0 "[ . 1 . 2]" 2
57 2 6 LEU MD1 2 10 ASP HA 5.000 . 7.000 5.102 3.517 5.618 . 0 0 "[ . 1 . 2]" 2
58 2 6 LEU MD1 2 10 ASP HB3 3.000 . 6.000 3.521 2.464 4.424 . 0 0 "[ . 1 . 2]" 2
59 2 6 LEU MD1 2 11 LEU HA 3.000 . 6.500 3.587 2.417 5.111 . 0 0 "[ . 1 . 2]" 2
60 2 6 LEU MD2 2 7 CYS H 3.000 . 6.500 4.062 3.631 4.556 . 0 0 "[ . 1 . 2]" 2
61 2 6 LEU MD2 2 10 ASP HB3 3.000 . 6.000 3.110 1.952 4.671 . 0 0 "[ . 1 . 2]" 2
62 2 6 LEU MD2 2 10 ASP HB2 3.000 . 6.000 4.347 3.534 5.024 . 0 0 "[ . 1 . 2]" 2
63 2 6 LEU MD2 2 11 LEU HA 3.000 . 6.500 3.372 2.436 4.462 . 0 0 "[ . 1 . 2]" 2
64 2 7 CYS HA 2 8 GLY H 2.700 . 2.700 2.244 2.167 2.444 . 0 0 "[ . 1 . 2]" 2
65 2 7 CYS HA 2 11 LEU QD 5.000 . 6.500 2.409 1.997 2.773 . 0 0 "[ . 1 . 2]" 2
66 2 7 CYS HB3 2 8 GLY H 3.000 . 6.000 3.503 2.988 4.042 . 0 0 "[ . 1 . 2]" 2
67 2 7 CYS HB3 2 9 SER H 5.500 . 6.500 4.538 3.833 5.473 . 0 0 "[ . 1 . 2]" 2
68 2 7 CYS HB2 2 8 GLY H 3.000 . 5.000 4.253 3.946 4.581 . 0 0 "[ . 1 . 2]" 2
69 2 7 CYS HB2 2 9 SER H 3.000 . 5.500 5.438 5.061 5.678 0.178 9 0 "[ . 1 . 2]" 2
70 2 7 CYS H 2 7 CYS HB3 3.000 . 5.000 3.628 3.291 3.976 . 0 0 "[ . 1 . 2]" 2
71 2 7 CYS H 2 7 CYS HB2 3.000 . 5.000 3.097 2.898 3.290 . 0 0 "[ . 1 . 2]" 2
72 2 7 CYS H 2 8 GLY H 3.000 . 5.000 4.130 3.751 4.376 . 0 0 "[ . 1 . 2]" 2
73 2 7 CYS H 2 10 ASP HB3 3.400 . 4.400 2.512 2.143 3.293 . 0 0 "[ . 1 . 2]" 2
74 2 7 CYS H 2 10 ASP HB2 3.400 . 4.400 1.881 1.804 2.045 . 0 0 "[ . 1 . 2]" 2
75 2 7 CYS H 2 11 LEU HB3 3.000 . 5.000 5.026 4.868 5.060 0.060 12 0 "[ . 1 . 2]" 2
76 2 7 CYS H 2 11 LEU QD 5.000 . 6.500 3.475 3.117 3.697 . 0 0 "[ . 1 . 2]" 2
77 2 8 GLY QA 2 9 SER H 3.400 . 4.400 2.249 2.154 2.356 . 0 0 "[ . 1 . 2]" 2
78 2 8 GLY H 2 11 LEU QD 5.000 . 6.000 2.222 1.817 2.890 . 0 0 "[ . 1 . 2]" 2
79 2 9 SER HA 2 10 ASP H 3.000 . 5.000 3.601 3.595 3.609 . 0 0 "[ . 1 . 2]" 2
80 2 9 SER HA 2 12 VAL QG 3.400 . 4.400 1.824 1.752 1.885 . 0 0 "[ . 1 . 2]" 2
81 2 9 SER HA 2 12 VAL H 3.000 . 5.000 3.116 2.999 3.280 . 0 0 "[ . 1 . 2]" 2
82 2 9 SER HB3 2 10 ASP H 3.400 . 4.400 2.456 1.978 3.818 . 0 0 "[ . 1 . 2]" 2
83 2 9 SER HB3 2 12 VAL QG 5.000 . 6.000 3.792 3.189 4.059 . 0 0 "[ . 1 . 2]" 2
84 2 9 SER HB2 2 10 ASP H 3.400 . 4.400 3.183 2.163 3.855 . 0 0 "[ . 1 . 2]" 2
85 2 9 SER H 2 9 SER HB3 3.000 . 3.400 2.946 2.174 3.397 . 0 0 "[ . 1 . 2]" 2
86 2 9 SER H 2 9 SER HB2 3.000 . 3.400 2.526 2.093 3.372 . 0 0 "[ . 1 . 2]" 2
87 2 9 SER H 2 10 ASP H 3.000 . 3.400 3.072 2.829 3.347 . 0 0 "[ . 1 . 2]" 2
88 2 10 ASP HA 2 13 GLU HB3 2.700 . 2.700 2.824 2.805 2.847 0.147 3 0 "[ . 1 . 2]" 2
89 2 10 ASP HA 2 13 GLU H 3.000 . 5.000 3.283 3.238 3.344 . 0 0 "[ . 1 . 2]" 2
90 2 10 ASP HB3 2 11 LEU H 3.000 . 5.000 3.489 3.222 3.966 . 0 0 "[ . 1 . 2]" 2
91 2 10 ASP HB2 2 11 LEU H 3.000 . 5.000 2.943 2.716 3.098 . 0 0 "[ . 1 . 2]" 2
92 2 10 ASP H 2 10 ASP HB3 2.300 . 3.700 3.576 3.518 3.641 . 0 0 "[ . 1 . 2]" 2
93 2 10 ASP H 2 10 ASP HB2 2.300 . 2.700 2.323 2.201 2.755 0.055 19 0 "[ . 1 . 2]" 2
94 2 10 ASP H 2 11 LEU H 3.000 . 3.400 2.809 2.752 2.894 . 0 0 "[ . 1 . 2]" 2
95 2 11 LEU H 2 11 LEU HB3 2.300 . 3.700 3.504 3.445 3.563 . 0 0 "[ . 1 . 2]" 2
96 2 11 LEU H 2 11 LEU HB2 2.300 . 2.700 2.195 2.131 2.273 . 0 0 "[ . 1 . 2]" 2
97 2 11 LEU HA 2 11 LEU QD 3.000 . 5.500 1.959 1.824 2.134 . 0 0 "[ . 1 . 2]" 2
98 2 11 LEU HA 2 12 VAL H 3.000 . 5.000 3.575 3.566 3.584 . 0 0 "[ . 1 . 2]" 2
99 2 11 LEU HA 2 14 ALA MB 3.400 . 4.400 2.902 2.619 3.122 . 0 0 "[ . 1 . 2]" 2
100 2 11 LEU HB3 2 11 LEU QD 3.000 . 5.000 2.063 2.016 2.150 . 0 0 "[ . 1 . 2]" 2
101 2 11 LEU HB3 2 12 VAL H 3.400 . 4.400 3.061 2.896 3.256 . 0 0 "[ . 1 . 2]" 2
102 2 11 LEU HB2 2 11 LEU QD 3.000 . 5.000 2.249 2.112 2.385 . 0 0 "[ . 1 . 2]" 2
103 2 11 LEU HB2 2 12 VAL H 3.400 . 4.400 2.621 2.480 2.727 . 0 0 "[ . 1 . 2]" 2
104 2 11 LEU QD 2 15 LEU QD 5.000 . 7.000 2.290 1.974 2.739 . 0 0 "[ . 1 . 2]" 2
105 2 11 LEU QD 2 14 ALA MB 3.000 . 5.400 3.348 3.223 3.473 . 0 0 "[ . 1 . 2]" 2
106 2 12 VAL HA 2 13 GLU H 3.000 . 5.000 3.397 3.380 3.412 . 0 0 "[ . 1 . 2]" 2
107 2 12 VAL HA 2 15 LEU QB 3.400 . 4.400 2.246 2.187 2.327 . 0 0 "[ . 1 . 2]" 2
108 2 12 VAL HA 2 15 LEU QD 3.000 . 4.400 2.379 2.185 2.630 . 0 0 "[ . 1 . 2]" 2
109 2 12 VAL HA 2 15 LEU H 3.000 . 5.000 3.764 3.631 3.863 . 0 0 "[ . 1 . 2]" 2
110 1 2 ILE MD 2 12 VAL HA 5.000 . 6.000 6.642 5.594 7.409 1.409 16 11 "[* *.* **1 ** *+*- 2]" 2
111 2 12 VAL HB 2 13 GLU H 3.000 . 5.000 4.345 4.336 4.352 . 0 0 "[ . 1 . 2]" 2
112 2 12 VAL H 2 12 VAL HB 3.000 . 3.400 3.540 3.532 3.547 0.147 13 0 "[ . 1 . 2]" 2
113 2 12 VAL H 2 12 VAL QG 3.400 . 4.400 1.774 1.752 1.815 . 0 0 "[ . 1 . 2]" 2
114 2 12 VAL H 2 13 GLU H 3.000 . 3.400 2.452 2.416 2.490 . 0 0 "[ . 1 . 2]" 2
115 2 12 VAL QG 2 13 GLU H 3.000 . 6.500 2.473 2.400 2.596 . 0 0 "[ . 1 . 2]" 2
116 2 12 VAL QG 2 16 TYR QD 3.400 . 6.400 2.500 2.241 2.751 . 0 0 "[ . 1 . 2]" 2
117 2 12 VAL QG 2 16 TYR QE 3.400 . 6.400 2.713 2.457 3.506 . 0 0 "[ . 1 . 2]" 2
118 1 2 ILE MD 2 12 VAL QG 3.400 . 6.400 5.893 5.048 6.380 . 0 0 "[ . 1 . 2]" 2
119 2 13 GLU HA 2 13 GLU HG3 3.000 . 3.400 2.605 2.541 2.645 . 0 0 "[ . 1 . 2]" 2
120 2 13 GLU HA 2 13 GLU HG2 3.000 . 3.400 2.278 2.245 2.334 . 0 0 "[ . 1 . 2]" 2
121 2 13 GLU HA 2 14 ALA H 3.000 . 5.000 3.591 3.582 3.604 . 0 0 "[ . 1 . 2]" 2
122 2 13 GLU HA 2 16 TYR QD 2.700 . 4.700 2.042 1.924 2.293 . 0 0 "[ . 1 . 2]" 2
123 2 13 GLU HA 2 16 TYR QB 2.700 . 3.700 1.965 1.841 2.030 . 0 0 "[ . 1 . 2]" 2
124 2 13 GLU HB3 2 14 ALA H 3.400 . 4.400 2.808 2.706 2.897 . 0 0 "[ . 1 . 2]" 2
125 2 13 GLU HB2 2 14 ALA H 3.400 . 4.400 2.749 2.704 2.783 . 0 0 "[ . 1 . 2]" 2
126 2 13 GLU HB2 2 16 TYR QD 4.300 . 6.300 4.551 4.478 4.824 . 0 0 "[ . 1 . 2]" 2
127 2 13 GLU HG2 2 16 TYR QD 3.000 . 6.000 3.295 3.056 3.489 . 0 0 "[ . 1 . 2]" 2
128 2 13 GLU H 2 13 GLU HB3 3.000 . 3.400 3.352 3.340 3.365 . 0 0 "[ . 1 . 2]" 2
129 2 13 GLU H 2 13 GLU HB2 3.000 . 3.400 2.090 2.065 2.110 . 0 0 "[ . 1 . 2]" 2
130 2 13 GLU H 2 13 GLU HG3 3.000 . 4.700 3.400 3.360 3.433 . 0 0 "[ . 1 . 2]" 2
131 2 13 GLU H 2 13 GLU HG2 3.400 . 4.400 4.254 4.223 4.278 . 0 0 "[ . 1 . 2]" 2
132 2 13 GLU H 2 14 ALA H 3.000 . 3.400 2.484 2.392 2.564 . 0 0 "[ . 1 . 2]" 2
133 2 13 GLU H 2 14 ALA MB 3.000 . 6.000 4.129 4.058 4.195 . 0 0 "[ . 1 . 2]" 2
134 2 13 GLU H 2 15 LEU QB 5.000 . 6.000 4.173 4.081 4.242 . 0 0 "[ . 1 . 2]" 2
135 2 14 ALA HA 2 15 LEU H 3.000 . 5.000 3.562 3.537 3.579 . 0 0 "[ . 1 . 2]" 2
136 2 14 ALA HA 2 17 LEU HB3 3.400 . 4.400 4.059 3.239 4.380 . 0 0 "[ . 1 . 2]" 2
137 2 14 ALA HA 2 17 LEU H 3.000 . 5.000 3.597 3.136 3.837 . 0 0 "[ . 1 . 2]" 2
138 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.206 2.074 2.261 . 0 0 "[ . 1 . 2]" 2
139 2 14 ALA H 2 15 LEU H 3.000 . 3.400 2.673 2.602 2.750 . 0 0 "[ . 1 . 2]" 2
140 2 14 ALA H 2 16 TYR QB 5.000 . 5.500 4.238 4.180 4.339 . 0 0 "[ . 1 . 2]" 2
141 2 14 ALA MB 2 15 LEU HA 3.000 . 6.000 3.789 3.705 3.874 . 0 0 "[ . 1 . 2]" 2
142 2 14 ALA MB 2 15 LEU QB 5.500 . 6.500 4.099 4.000 4.206 . 0 0 "[ . 1 . 2]" 2
143 2 14 ALA MB 2 15 LEU H 3.400 . 4.400 2.336 2.196 2.524 . 0 0 "[ . 1 . 2]" 2
144 2 14 ALA MB 2 15 LEU QD 5.000 . 7.000 3.672 3.436 3.855 . 0 0 "[ . 1 . 2]" 2
145 2 15 LEU HA 2 15 LEU HG 3.000 . 3.400 2.454 2.264 2.616 . 0 0 "[ . 1 . 2]" 2
146 2 15 LEU HA 2 16 TYR H 3.000 . 5.000 3.531 3.519 3.547 . 0 0 "[ . 1 . 2]" 2
147 2 15 LEU HA 2 18 VAL HB 3.000 . 5.000 3.999 3.841 4.184 . 0 0 "[ . 1 . 2]" 2
148 2 15 LEU QB 2 16 TYR H 3.000 . 5.000 2.437 2.363 2.502 . 0 0 "[ . 1 . 2]" 2
149 1 2 ILE MD 2 15 LEU QB 3.000 . 5.500 5.478 4.798 6.386 0.886 16 3 "[ .- 1 .+* 2]" 2
150 2 15 LEU H 2 15 LEU QB 3.000 . 3.400 2.266 2.212 2.334 . 0 0 "[ . 1 . 2]" 2
151 2 15 LEU H 2 15 LEU HG 2.700 . 2.700 2.534 2.279 2.726 0.026 13 0 "[ . 1 . 2]" 2
152 2 15 LEU H 2 15 LEU QD 3.000 . 5.500 2.970 2.780 3.118 . 0 0 "[ . 1 . 2]" 2
153 2 15 LEU H 2 16 TYR H 3.000 . 3.400 2.666 2.554 2.760 . 0 0 "[ . 1 . 2]" 2
154 2 15 LEU H 2 18 VAL MG2 3.000 . 6.500 3.480 3.310 3.636 . 0 0 "[ . 1 . 2]" 2
155 1 2 ILE MD 2 15 LEU QD 2.700 . 5.700 3.010 2.371 3.825 . 0 0 "[ . 1 . 2]" 2
156 1 4 GLU HA 2 15 LEU QD 3.000 . 6.000 9.383 9.025 9.600 3.600 2 20 [*+**************-***] 2
157 2 15 LEU QD 2 18 VAL HB 3.000 . 6.000 4.485 4.307 4.675 . 0 0 "[ . 1 . 2]" 2
158 2 16 TYR QD 2 17 LEU MD1 5.500 . 8.500 5.122 4.635 6.473 . 0 0 "[ . 1 . 2]" 2
159 2 16 TYR QD 2 17 LEU MD2 5.500 . 8.500 6.117 5.104 6.463 . 0 0 "[ . 1 . 2]" 2
160 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 4.180 3.982 4.260 . 0 0 "[ . 1 . 2]" 2
161 2 16 TYR HA 2 20 GLY H 3.000 . 5.000 3.066 2.771 3.202 . 0 0 "[ . 1 . 2]" 2
162 1 2 ILE MD 2 16 TYR HA 3.000 . 4.300 9.626 8.863 10.619 6.319 16 20 [*************-*+****] 2
163 2 16 TYR QB 2 17 LEU HB2 3.000 . 5.000 3.570 3.537 3.670 . 0 0 "[ . 1 . 2]" 2
164 2 16 TYR QB 2 17 LEU H 3.400 . 4.400 2.389 2.317 2.448 . 0 0 "[ . 1 . 2]" 2
165 2 16 TYR QB 2 18 VAL H 5.000 . 5.400 4.745 4.683 4.773 . 0 0 "[ . 1 . 2]" 2
166 1 2 ILE MD 2 16 TYR QB 5.000 . 6.500 8.820 8.227 9.459 2.959 16 20 [*************-*+****] 2
167 2 15 LEU H 2 16 TYR QB 3.000 . 5.500 4.199 4.074 4.269 . 0 0 "[ . 1 . 2]" 2
168 2 16 TYR HA 2 16 TYR QD 2.700 . 4.300 2.189 1.992 2.394 . 0 0 "[ . 1 . 2]" 2
169 2 16 TYR QD 2 17 LEU HB3 5.000 . 7.000 6.600 6.546 6.634 . 0 0 "[ . 1 . 2]" 2
170 2 15 LEU HG 2 16 TYR H 3.000 . 5.000 4.464 4.342 4.562 . 0 0 "[ . 1 . 2]" 2
171 2 16 TYR H 2 16 TYR QB 3.000 . 3.400 2.055 2.019 2.094 . 0 0 "[ . 1 . 2]" 2
172 2 16 TYR H 2 17 LEU H 3.000 . 5.000 3.030 2.843 3.122 . 0 0 "[ . 1 . 2]" 2
173 2 17 LEU HA 2 17 LEU MD1 3.000 . 5.400 1.968 1.812 3.676 . 0 0 "[ . 1 . 2]" 2
174 2 17 LEU HA 2 17 LEU MD2 3.000 . 5.400 3.250 2.129 3.683 . 0 0 "[ . 1 . 2]" 2
175 2 17 LEU HA 2 18 VAL H 3.000 . 5.000 3.593 3.581 3.603 . 0 0 "[ . 1 . 2]" 2
176 2 17 LEU HB2 2 18 VAL H 3.400 . 4.400 3.340 3.279 3.396 . 0 0 "[ . 1 . 2]" 2
177 2 17 LEU HB3 2 18 VAL H 3.400 . 4.400 2.243 2.180 2.366 . 0 0 "[ . 1 . 2]" 2
178 2 17 LEU H 2 17 LEU HB2 2.300 . 3.400 2.219 2.174 2.255 . 0 0 "[ . 1 . 2]" 2
179 2 17 LEU H 2 17 LEU HB3 2.300 . 2.700 2.910 2.842 2.953 0.253 8 0 "[ . 1 . 2]" 2
180 2 17 LEU H 2 18 VAL H 3.000 . 3.400 2.755 2.712 2.831 . 0 0 "[ . 1 . 2]" 2
181 2 18 VAL HA 2 18 VAL MG1 3.000 . 4.300 2.101 1.986 2.244 . 0 0 "[ . 1 . 2]" 2
182 2 18 VAL HA 2 18 VAL MG2 3.000 . 4.300 3.137 3.126 3.151 . 0 0 "[ . 1 . 2]" 2
183 2 18 VAL HA 2 19 CYS H 3.000 . 4.300 3.521 3.501 3.534 . 0 0 "[ . 1 . 2]" 2
184 2 18 VAL HB 2 19 CYS H 3.000 . 3.400 3.477 3.453 3.495 0.095 1 0 "[ . 1 . 2]" 2
185 2 18 VAL H 2 18 VAL HB 3.000 . 4.300 3.584 3.571 3.614 . 0 0 "[ . 1 . 2]" 2
186 2 18 VAL H 2 18 VAL MG1 3.000 . 5.000 2.708 2.486 2.804 . 0 0 "[ . 1 . 2]" 2
187 2 18 VAL H 2 18 VAL MG2 3.000 . 5.000 1.804 1.774 1.825 . 0 0 "[ . 1 . 2]" 2
188 2 18 VAL H 2 19 CYS H 3.000 . 3.400 2.748 2.639 2.815 . 0 0 "[ . 1 . 2]" 2
189 2 18 VAL H 2 20 GLY H 3.000 . 5.000 4.390 4.047 4.619 . 0 0 "[ . 1 . 2]" 2
190 2 18 VAL MG1 2 19 CYS HA 3.000 . 7.000 5.387 5.345 5.419 . 0 0 "[ . 1 . 2]" 2
191 2 18 VAL MG1 2 19 CYS H 3.000 . 5.500 4.159 4.082 4.214 . 0 0 "[ . 1 . 2]" 2
192 2 18 VAL MG2 2 19 CYS HA 3.000 . 7.000 4.156 4.010 4.281 . 0 0 "[ . 1 . 2]" 2
193 2 18 VAL MG2 2 19 CYS H 3.000 . 5.500 2.041 1.945 2.165 . 0 0 "[ . 1 . 2]" 2
194 2 19 CYS H 2 19 CYS QB 2.300 . 3.400 2.610 2.569 2.654 . 0 0 "[ . 1 . 2]" 2
195 2 19 CYS HA 2 20 GLY H 3.000 . 5.000 3.558 3.538 3.568 . 0 0 "[ . 1 . 2]" 2
196 2 19 CYS HA 2 22 ARG HB2 3.000 . 5.000 2.307 2.057 2.651 . 0 0 "[ . 1 . 2]" 2
197 2 19 CYS QB 2 20 GLY H 2.700 . 4.400 2.183 2.002 2.457 . 0 0 "[ . 1 . 2]" 2
198 1 2 ILE MD 2 19 CYS QB 3.000 . 6.000 8.054 7.379 9.193 3.193 16 20 [*************-*+****] 2
199 2 19 CYS H 2 20 GLY H 3.000 . 3.400 2.381 2.263 2.498 . 0 0 "[ . 1 . 2]" 2
200 2 19 CYS H 2 20 GLY QA 3.400 . 4.400 4.111 4.093 4.141 . 0 0 "[ . 1 . 2]" 2
201 2 20 GLY QA 2 21 GLU HB3 3.000 . 6.000 4.960 4.372 5.350 . 0 0 "[ . 1 . 2]" 2
202 2 20 GLY QA 2 21 GLU H 2.700 . 3.700 2.159 2.148 2.182 . 0 0 "[ . 1 . 2]" 2
203 2 20 GLY QA 2 22 ARG H 3.400 . 4.400 3.357 3.238 3.477 . 0 0 "[ . 1 . 2]" 2
204 2 20 GLY H 2 21 GLU H 3.000 . 4.600 4.532 4.393 4.630 0.030 3 0 "[ . 1 . 2]" 2
205 2 21 GLU HA 2 21 GLU HG3 3.000 . 5.000 3.013 2.011 3.910 . 0 0 "[ . 1 . 2]" 2
206 2 21 GLU HA 2 21 GLU HG2 3.000 . 5.000 2.919 2.074 3.956 . 0 0 "[ . 1 . 2]" 2
207 2 21 GLU HA 2 22 ARG H 3.000 . 3.400 3.429 3.402 3.468 0.068 12 0 "[ . 1 . 2]" 2
208 2 21 GLU HB3 2 22 ARG H 3.400 . 4.400 3.713 3.000 4.294 . 0 0 "[ . 1 . 2]" 2
209 2 21 GLU HB2 2 22 ARG H 3.400 . 4.400 3.667 3.054 4.187 . 0 0 "[ . 1 . 2]" 2
210 2 21 GLU H 2 21 GLU HB3 3.000 . 5.000 3.146 2.468 3.608 . 0 0 "[ . 1 . 2]" 2
211 2 21 GLU H 2 21 GLU HB2 3.000 . 5.000 2.543 2.081 3.618 . 0 0 "[ . 1 . 2]" 2
212 2 21 GLU H 2 21 GLU HG3 3.400 . 4.400 3.501 2.187 4.430 0.030 12 0 "[ . 1 . 2]" 2
213 2 21 GLU H 2 21 GLU HG2 3.000 . 5.000 3.497 1.999 4.655 . 0 0 "[ . 1 . 2]" 2
214 2 21 GLU H 2 22 ARG H 2.700 . 3.000 2.723 2.584 2.802 . 0 0 "[ . 1 . 2]" 2
215 2 22 ARG HA 2 22 ARG HD3 3.000 . 5.000 3.090 1.991 4.436 . 0 0 "[ . 1 . 2]" 2
216 2 22 ARG HA 2 22 ARG HD2 3.000 . 5.000 3.170 1.990 4.828 . 0 0 "[ . 1 . 2]" 2
217 2 22 ARG HA 2 22 ARG HG3 3.000 . 5.000 2.680 1.972 3.778 . 0 0 "[ . 1 . 2]" 2
218 2 22 ARG HA 2 22 ARG HG2 3.000 . 5.000 3.138 2.270 3.558 . 0 0 "[ . 1 . 2]" 2
219 2 22 ARG HB3 2 22 ARG HD3 3.000 . 5.000 3.216 2.468 3.653 . 0 0 "[ . 1 . 2]" 2
220 2 22 ARG HB2 2 22 ARG HD3 3.000 . 5.000 2.671 1.980 3.899 . 0 0 "[ . 1 . 2]" 2
221 2 22 ARG HB3 2 22 ARG HD2 3.000 . 5.000 3.537 2.353 4.251 . 0 0 "[ . 1 . 2]" 2
222 2 22 ARG HB2 2 22 ARG HD2 3.000 . 5.000 3.380 2.722 4.013 . 0 0 "[ . 1 . 2]" 2
223 2 22 ARG HB2 2 22 ARG HE 3.000 . 5.000 4.302 3.214 4.874 . 0 0 "[ . 1 . 2]" 2
224 2 22 ARG HE 2 22 ARG HG3 3.000 . 5.000 3.213 2.193 3.934 . 0 0 "[ . 1 . 2]" 2
225 2 22 ARG HE 2 22 ARG HG2 3.000 . 5.000 2.743 2.140 3.437 . 0 0 "[ . 1 . 2]" 2
226 2 22 ARG H 2 22 ARG HB3 3.000 . 5.000 3.466 2.990 3.626 . 0 0 "[ . 1 . 2]" 2
227 2 22 ARG H 2 22 ARG HB2 3.000 . 5.000 2.259 2.115 2.564 . 0 0 "[ . 1 . 2]" 2
228 2 22 ARG H 2 22 ARG HG3 3.000 . 5.000 3.731 2.138 4.481 . 0 0 "[ . 1 . 2]" 2
229 2 22 ARG H 2 22 ARG HG2 3.000 . 5.000 3.731 2.023 4.642 . 0 0 "[ . 1 . 2]" 2
230 1 1 GLY QA 1 2 ILE MD 4.300 . 6.300 5.557 4.965 6.012 . 0 0 "[ . 1 . 2]" 2
231 1 1 GLY QA 1 2 ILE H 5.000 . 5.000 2.288 2.065 2.862 . 0 0 "[ . 1 . 2]" 2
232 1 2 ILE MD 1 3 VAL HA 3.000 . 7.000 4.610 3.074 5.333 . 0 0 "[ . 1 . 2]" 2
233 1 2 ILE HA 1 3 VAL H 3.000 . 3.400 3.528 3.443 3.575 0.175 14 0 "[ . 1 . 2]" 2
234 1 2 ILE H 1 2 ILE MD 3.000 . 5.500 4.313 4.069 4.552 . 0 0 "[ . 1 . 2]" 2
235 1 2 ILE H 1 3 VAL H 3.000 . 5.000 2.409 1.936 2.940 . 0 0 "[ . 1 . 2]" 2
236 1 2 ILE MD 1 4 GLU QB 5.000 . 7.000 6.844 5.331 7.390 0.390 8 0 "[ . 1 . 2]" 2
237 1 3 VAL HA 1 4 GLU H 3.400 . 3.400 3.571 3.473 3.602 0.202 19 0 "[ . 1 . 2]" 2
238 1 3 VAL H 1 4 GLU H 3.000 . 5.000 3.009 2.526 3.223 . 0 0 "[ . 1 . 2]" 2
239 1 4 GLU HA 1 5 GLN H 2.700 . 2.700 3.494 3.301 3.580 0.880 10 20 [*********+****-*****] 2
240 1 4 GLU QB 1 5 GLN H 3.000 . 5.000 2.824 2.376 3.374 . 0 0 "[ . 1 . 2]" 2
241 1 5 GLN HA 1 6 CYS H 3.000 . 5.000 3.538 3.482 3.580 . 0 0 "[ . 1 . 2]" 2
242 1 7 CYS HA 1 8 THR H 2.700 . 2.700 3.466 3.054 3.520 0.820 19 19 "[** ************-**+*]" 2
243 1 8 THR H 1 8 THR HB 3.000 . 5.000 2.658 2.436 3.083 . 0 0 "[ . 1 . 2]" 2
244 2 4 GLN HG3 2 6 LEU MD1 5.500 . 6.500 4.459 3.266 5.446 . 0 0 "[ . 1 . 2]" 2
245 2 6 LEU HA 2 11 LEU HA 5.000 . 6.000 4.955 4.171 5.717 . 0 0 "[ . 1 . 2]" 2
246 2 6 LEU HA 2 11 LEU QD 5.500 . 6.500 4.292 3.884 4.666 . 0 0 "[ . 1 . 2]" 2
247 2 9 SER HA 2 12 VAL HB 4.300 . 4.300 4.399 4.367 4.416 0.116 13 0 "[ . 1 . 2]" 2
248 2 10 ASP HA 2 13 GLU HG3 5.000 . 6.000 3.882 3.755 3.979 . 0 0 "[ . 1 . 2]" 2
249 2 10 ASP HA 2 13 GLU HG2 5.000 . 6.000 4.522 4.420 4.592 . 0 0 "[ . 1 . 2]" 2
250 2 12 VAL QG 2 13 GLU HA 5.000 . 6.500 3.127 3.068 3.160 . 0 0 "[ . 1 . 2]" 2
251 2 6 LEU MD2 2 14 ALA HA 5.400 . 6.500 4.185 3.747 5.361 . 0 0 "[ . 1 . 2]" 2
252 2 6 LEU MD1 2 14 ALA MB 5.000 . 7.000 2.451 1.643 3.539 . 0 0 "[ . 1 . 2]" 2
253 2 6 LEU MD2 2 14 ALA MB 5.000 . 7.000 2.051 1.550 3.012 . 0 0 "[ . 1 . 2]" 2
254 2 14 ALA MB 2 18 VAL MG2 5.000 . 7.000 3.055 2.762 3.264 . 0 0 "[ . 1 . 2]" 2
255 2 15 LEU HA 2 18 VAL MG1 5.500 . 6.500 4.187 4.075 4.243 . 0 0 "[ . 1 . 2]" 2
256 2 15 LEU HA 2 18 VAL MG2 5.500 . 6.500 1.745 1.720 1.790 . 0 0 "[ . 1 . 2]" 2
257 2 12 VAL QG 2 15 LEU QB 5.000 . 7.000 3.912 3.853 3.970 . 0 0 "[ . 1 . 2]" 2
258 1 2 ILE HA 2 15 LEU QD 5.500 . 6.500 6.402 5.689 6.929 0.429 4 0 "[ . 1 . 2]" 2
259 1 4 GLU HA 1 5 GLN QG 5.000 . 6.000 6.319 6.131 6.516 0.516 17 1 "[ . 1 . + 2]" 2
260 2 6 LEU HB2 2 11 LEU QD 5.000 . 6.000 2.170 1.840 2.751 . 0 0 "[ . 1 . 2]" 2
261 2 9 SER HA 2 11 LEU HB3 5.000 . 6.000 5.916 5.778 6.034 0.034 2 0 "[ . 1 . 2]" 2
262 2 9 SER HA 2 11 LEU HB2 5.000 . 6.000 4.821 4.592 5.101 . 0 0 "[ . 1 . 2]" 2
263 2 14 ALA HA 2 17 LEU MD2 5.000 . 6.000 4.838 4.718 4.991 . 0 0 "[ . 1 . 2]" 2
264 2 16 TYR QD 2 20 GLY QA 5.000 . 6.000 3.110 2.759 3.282 . 0 0 "[ . 1 . 2]" 2
265 2 1 PHE HA 2 2 VAL MG1 5.000 . 6.000 3.949 3.283 4.983 . 0 0 "[ . 1 . 2]" 2
266 2 2 VAL HB 2 3 ASN H 4.300 . 4.300 2.949 1.961 4.307 0.007 11 0 "[ . 1 . 2]" 2
267 2 4 GLN H 2 5 HIS H 5.000 . 5.000 4.428 4.407 4.479 . 0 0 "[ . 1 . 2]" 2
268 2 6 LEU HG 2 11 LEU HA 5.000 . 6.000 4.255 3.084 5.602 . 0 0 "[ . 1 . 2]" 2
269 2 6 LEU HB3 2 7 CYS HA 5.000 . 5.000 4.366 3.989 4.689 . 0 0 "[ . 1 . 2]" 2
270 2 6 LEU HB2 2 7 CYS HA 5.000 . 5.000 4.566 4.105 4.989 . 0 0 "[ . 1 . 2]" 2
271 2 8 GLY QA 2 10 ASP H 5.000 . 5.000 4.482 4.442 4.531 . 0 0 "[ . 1 . 2]" 2
272 2 11 LEU HA 2 14 ALA H 3.400 . 3.400 3.396 3.310 3.444 0.044 17 0 "[ . 1 . 2]" 2
273 2 12 VAL QG 2 13 GLU HG3 5.000 . 6.000 2.804 2.719 2.883 . 0 0 "[ . 1 . 2]" 2
274 2 12 VAL QG 2 16 TYR H 5.500 . 5.500 4.204 4.140 4.279 . 0 0 "[ . 1 . 2]" 2
275 2 14 ALA HA 2 18 VAL H 4.300 . 4.300 4.123 3.632 4.308 0.008 19 0 "[ . 1 . 2]" 2
276 2 15 LEU HA 2 19 CYS H 3.400 . 3.700 3.245 3.106 3.415 . 0 0 "[ . 1 . 2]" 2
277 1 5 GLN QG 1 6 CYS H 5.000 . 6.000 4.223 3.951 4.562 . 0 0 "[ . 1 . 2]" 2
278 2 4 GLN HA 2 4 GLN HB3 2.200 . 3.200 3.011 2.978 3.018 . 0 0 "[ . 1 . 2]" 2
279 2 4 GLN HA 2 4 GLN HB2 2.300 . 2.700 2.364 2.305 2.382 . 0 0 "[ . 1 . 2]" 2
280 2 5 HIS HA 2 5 HIS HB3 2.300 . 2.700 2.387 2.353 2.513 . 0 0 "[ . 1 . 2]" 2
281 2 5 HIS HA 2 5 HIS HB2 2.200 . 3.200 3.022 3.010 3.034 . 0 0 "[ . 1 . 2]" 2
282 2 6 LEU HA 2 6 LEU HB3 2.300 . 2.700 2.520 2.358 2.704 0.004 6 0 "[ . 1 . 2]" 2
283 2 10 ASP HA 2 10 ASP HB3 2.300 . 2.700 2.665 2.409 2.736 0.036 15 0 "[ . 1 . 2]" 2
284 2 10 ASP HA 2 10 ASP HB2 2.200 . 3.200 2.991 2.960 3.031 . 0 0 "[ . 1 . 2]" 2
285 2 11 LEU HA 2 11 LEU HB3 2.300 . 2.700 2.679 2.601 2.741 0.041 19 0 "[ . 1 . 2]" 2
286 2 17 LEU HA 2 17 LEU HB3 2.300 . 2.700 2.973 2.962 2.988 0.288 17 0 "[ . 1 . 2]" 2
287 2 19 CYS HA 2 19 CYS QB 2.300 . 2.700 2.299 2.284 2.312 . 0 0 "[ . 1 . 2]" 2
288 2 18 VAL MG2 2 19 CYS QB 3.000 . 6.500 3.807 3.724 3.895 . 0 0 "[ . 1 . 2]" 2
289 2 19 CYS QB 2 22 ARG HB2 3.000 . 4.300 2.631 2.145 3.295 . 0 0 "[ . 1 . 2]" 2
290 2 13 GLU HB3 2 16 TYR QB 3.000 . 4.300 4.137 4.027 4.188 . 0 0 "[ . 1 . 2]" 2
291 2 13 GLU HB2 2 16 TYR QB 3.000 . 5.000 4.567 4.426 4.626 . 0 0 "[ . 1 . 2]" 2
292 1 4 GLU QB 2 11 LEU QD 3.000 . 6.000 5.833 5.728 5.912 . 0 0 "[ . 1 . 2]" 2
293 1 4 GLU QB 2 15 LEU QD 3.000 . 4.300 9.017 8.785 9.378 5.078 4 20 [***+**-*************] 2
294 2 17 LEU MD1 2 18 VAL HA 3.000 . 6.500 4.829 3.179 5.395 . 0 0 "[ . 1 . 2]" 2
295 2 7 CYS HA 2 11 LEU HB3 3.000 . 5.500 5.204 4.811 5.512 0.012 4 0 "[ . 1 . 2]" 2
296 2 7 CYS HA 2 11 LEU HB2 3.000 . 5.000 3.957 3.533 4.363 . 0 0 "[ . 1 . 2]" 2
297 2 1 PHE QD 2 6 LEU MD1 5.000 . 8.000 4.799 3.656 5.912 . 0 0 "[ . 1 . 2]" 2
298 2 1 PHE QE 2 6 LEU MD1 5.000 . 8.000 4.691 3.390 5.719 . 0 0 "[ . 1 . 2]" 2
299 2 1 PHE HZ 2 6 LEU MD1 5.000 . 8.000 6.101 5.284 6.517 . 0 0 "[ . 1 . 2]" 2
300 2 1 PHE QD 2 14 ALA MB 5.000 . 8.000 4.384 2.863 5.321 . 0 0 "[ . 1 . 2]" 2
301 2 1 PHE QE 2 14 ALA MB 5.000 . 8.000 3.634 2.600 4.675 . 0 0 "[ . 1 . 2]" 2
302 2 1 PHE HZ 2 14 ALA MB 5.000 . 8.000 4.499 3.942 5.320 . 0 0 "[ . 1 . 2]" 2
303 2 1 PHE QE 2 18 VAL MG1 4.300 . 7.300 4.474 3.389 5.492 . 0 0 "[ . 1 . 2]" 2
304 2 1 PHE QE 2 17 LEU MD1 5.000 . 8.000 5.097 2.586 5.900 . 0 0 "[ . 1 . 2]" 2
305 2 1 PHE QE 2 17 LEU MD2 5.000 . 8.000 3.460 2.436 5.368 . 0 0 "[ . 1 . 2]" 2
306 2 15 LEU QD 2 16 TYR QD 5.000 . 8.500 5.578 5.459 5.702 . 0 0 "[ . 1 . 2]" 2
307 2 6 LEU HB3 2 11 LEU QD 3.000 . 5.300 2.562 1.856 3.303 . 0 0 "[ . 1 . 2]" 2
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