NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519377 |
2l1y   |
17107 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l1y
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 634
_Distance_constraint_stats_list.Viol_count 499
_Distance_constraint_stats_list.Viol_total 901.490
_Distance_constraint_stats_list.Viol_max 0.989
_Distance_constraint_stats_list.Viol_rms 0.0351
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0903
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.683 0.104 14 0 "[ . 1 . 2]"
1 3 VAL 2.038 0.137 13 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 0.043 0.028 18 0 "[ . 1 . 2]"
1 7 CYS 0.297 0.137 13 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.279 0.046 4 0 "[ . 1 . 2]"
1 10 ILE 0.555 0.103 19 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.030 0.030 15 0 "[ . 1 . 2]"
1 13 LEU 1.157 0.085 6 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLN 1.085 0.085 6 0 "[ . 1 . 2]"
1 16 LEU 0.321 0.108 1 0 "[ . 1 . 2]"
1 17 GLU 0.318 0.146 1 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TYR 0.818 0.076 1 0 "[ . 1 . 2]"
1 20 CYS 1.366 0.592 20 1 "[ . 1 . +]"
1 21 ASN 0.067 0.025 1 0 "[ . 1 . 2]"
2 1 PHE 0.130 0.068 19 0 "[ . 1 . 2]"
2 2 VAL 2.379 0.370 12 0 "[ . 1 . 2]"
2 3 ASN 2.505 0.370 12 0 "[ . 1 . 2]"
2 4 GLN 0.269 0.082 15 0 "[ . 1 . 2]"
2 5 HIS 0.144 0.053 3 0 "[ . 1 . 2]"
2 6 LEU 0.315 0.136 5 0 "[ . 1 . 2]"
2 7 CYS 0.751 0.071 15 0 "[ . 1 . 2]"
2 8 GLY 0.566 0.058 9 0 "[ . 1 . 2]"
2 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 LEU 0.281 0.090 13 0 "[ . 1 . 2]"
2 12 VAL 2.877 0.121 14 0 "[ . 1 . 2]"
2 13 GLU 1.268 0.091 7 0 "[ . 1 . 2]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 LEU 1.569 0.091 7 0 "[ . 1 . 2]"
2 16 TYR 0.041 0.032 9 0 "[ . 1 . 2]"
2 17 LEU 1.142 0.137 14 0 "[ . 1 . 2]"
2 18 VAL 1.711 0.146 1 0 "[ . 1 . 2]"
2 19 CYS 7.215 0.989 9 6 "[ * . *+1 -** 2]"
2 20 DAL 0.979 0.246 18 0 "[ . 1 . 2]"
2 21 GLU 0.479 0.094 5 0 "[ . 1 . 2]"
2 22 ARG 4.169 0.571 18 2 "[ .- 1 . + 2]"
2 23 DAL 25.076 0.989 9 13 "[ **** *+1 - ***** *]"
2 24 PHE 11.261 0.879 4 8 "[ -+* 1 * *.** *]"
2 25 PHE 6.104 0.623 4 4 "[ *+* 1 - . 2]"
2 26 TYR 0.879 0.110 3 0 "[ . 1 . 2]"
2 27 THR 1.266 0.132 16 0 "[ . 1 . 2]"
2 28 LYS 0.091 0.045 5 0 "[ . 1 . 2]"
2 29 PRO 0.742 0.141 14 0 "[ . 1 . 2]"
2 30 THR 0.765 0.141 14 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 GLY QA 1 2 ILE H 3.400 . 3.400 2.299 2.063 2.709 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 3 VAL HB 5.500 . 5.500 4.738 4.240 5.245 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 3 VAL MG1 7.000 . 7.000 5.574 5.386 5.780 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 3 VAL MG2 7.000 . 7.000 3.642 3.163 5.010 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 3 VAL H 3.700 . 3.700 2.381 2.077 3.098 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY QA 1 3 VAL H 5.500 . 5.500 3.507 2.599 4.952 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 3 VAL H 4.300 . 4.300 3.307 3.066 3.586 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HB 1 3 VAL H 4.300 . 4.300 4.037 2.032 4.404 0.104 14 0 "[ . 1 . 2]" 1
9 1 2 ILE MG 1 3 VAL H 4.300 . 4.300 2.879 1.784 3.612 0.016 8 0 "[ . 1 . 2]" 1
10 1 2 ILE MD 1 3 VAL H 6.300 . 6.300 4.711 2.704 5.262 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HA 2 11 LEU MD1 6.300 . 6.300 3.710 3.310 4.041 . 0 0 "[ . 1 . 2]" 1
12 1 3 VAL HA 2 11 LEU MD2 6.300 . 6.300 3.134 2.633 3.423 . 0 0 "[ . 1 . 2]" 1
13 1 3 VAL H 2 11 LEU MD1 6.700 . 6.700 4.981 4.482 5.402 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL H 2 11 LEU MD2 6.700 . 6.700 4.780 4.085 5.354 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL H 2 27 THR H 6.000 . 6.000 5.973 5.798 6.044 0.044 3 0 "[ . 1 . 2]" 1
16 1 2 ILE HA 1 4 GLU H 4.700 . 4.700 3.592 3.143 4.626 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL HA 1 4 GLU H 3.700 . 3.700 3.525 3.408 3.587 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL HA 1 6 CYS H 4.300 . 4.300 3.198 2.877 3.581 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS H 1 7 CYS HA 5.700 . 5.700 5.038 4.843 5.233 . 0 0 "[ . 1 . 2]" 1
20 1 6 CYS HA 1 9 SER QB 6.500 . 6.500 4.805 4.261 5.662 . 0 0 "[ . 1 . 2]" 1
21 1 6 CYS QB 2 6 LEU QB 5.500 . 5.500 3.688 3.171 4.023 . 0 0 "[ . 1 . 2]" 1
22 1 6 CYS H 2 11 LEU MD1 6.500 . 6.500 4.771 4.420 5.221 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS H 2 11 LEU MD2 6.500 . 6.500 5.067 4.852 5.246 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HA 2 11 LEU MD1 7.000 . 7.000 4.929 4.518 5.420 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS HA 2 11 LEU MD2 7.000 . 7.000 5.639 5.447 5.729 . 0 0 "[ . 1 . 2]" 1
26 1 3 VAL HA 1 7 CYS H 5.000 . 5.000 3.661 3.265 3.945 . 0 0 "[ . 1 . 2]" 1
27 1 3 VAL MG1 1 7 CYS H 6.500 . 6.500 3.836 3.437 4.205 . 0 0 "[ . 1 . 2]" 1
28 1 3 VAL MG2 1 7 CYS H 6.500 . 6.500 5.285 4.759 5.418 . 0 0 "[ . 1 . 2]" 1
29 1 3 VAL HA 1 7 CYS QB 6.500 . 6.500 3.113 2.670 3.509 . 0 0 "[ . 1 . 2]" 1
30 1 3 VAL HB 1 7 CYS QB 6.500 . 6.500 4.369 3.690 4.640 . 0 0 "[ . 1 . 2]" 1
31 1 3 VAL MG1 1 7 CYS QB 7.000 . 7.000 2.039 1.663 2.499 0.137 13 0 "[ . 1 . 2]" 1
32 1 3 VAL MG2 1 7 CYS QB 7.000 . 7.000 3.890 2.845 4.349 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLU HA 1 7 CYS H 4.300 . 4.300 3.960 3.691 4.270 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLN QG 1 7 CYS H 6.000 . 6.000 5.108 4.642 5.404 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLN QB 1 7 CYS H 6.300 . 6.300 4.479 4.241 4.701 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS HA 1 7 CYS H 3.700 . 3.700 3.342 3.196 3.493 . 0 0 "[ . 1 . 2]" 1
37 1 6 CYS QB 1 7 CYS H 4.300 . 4.300 3.280 2.911 3.535 . 0 0 "[ . 1 . 2]" 1
38 1 7 CYS H 1 8 THR HA 5.500 . 5.500 4.838 4.632 5.015 . 0 0 "[ . 1 . 2]" 1
39 1 7 CYS H 1 8 THR HB 6.500 . 6.500 4.631 4.120 5.206 . 0 0 "[ . 1 . 2]" 1
40 1 7 CYS H 1 8 THR MG 6.500 . 6.500 5.133 3.340 5.482 . 0 0 "[ . 1 . 2]" 1
41 1 7 CYS QB 1 8 THR MG 7.000 . 7.000 4.514 3.452 5.034 . 0 0 "[ . 1 . 2]" 1
42 1 7 CYS HA 2 5 HIS QB 6.500 . 6.500 2.744 2.141 3.485 . 0 0 "[ . 1 . 2]" 1
43 1 7 CYS H 2 5 HIS HA 5.500 . 5.500 5.058 4.248 5.495 . 0 0 "[ . 1 . 2]" 1
44 1 7 CYS HA 2 7 CYS QB 5.300 . 5.300 4.393 3.849 4.641 . 0 0 "[ . 1 . 2]" 1
45 1 7 CYS QB 2 7 CYS QB 6.500 . 6.500 3.729 3.042 4.079 . 0 0 "[ . 1 . 2]" 1
46 1 7 CYS QB 2 11 LEU MD1 7.000 . 7.000 4.786 4.585 4.897 . 0 0 "[ . 1 . 2]" 1
47 1 7 CYS QB 2 11 LEU MD2 7.000 . 7.000 3.448 3.081 3.865 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLU QG 1 8 THR HB 6.500 . 6.500 3.797 2.143 5.340 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLU QB 1 8 THR HB 6.500 . 6.500 4.050 2.767 5.486 . 0 0 "[ . 1 . 2]" 1
50 1 7 CYS QB 1 8 THR H 4.300 . 4.300 2.288 1.835 2.725 . 0 0 "[ . 1 . 2]" 1
51 1 7 CYS HA 1 8 THR H 4.300 . 4.300 3.574 3.524 3.593 . 0 0 "[ . 1 . 2]" 1
52 1 8 THR H 1 9 SER H 2.700 . 2.700 2.433 2.032 2.680 . 0 0 "[ . 1 . 2]" 1
53 1 8 THR HB 1 9 SER QB 6.000 . 6.000 3.996 3.252 5.177 . 0 0 "[ . 1 . 2]" 1
54 1 8 THR HA 1 9 SER H 3.700 . 3.700 3.450 3.169 3.581 . 0 0 "[ . 1 . 2]" 1
55 1 8 THR HB 1 9 SER H 4.300 . 4.300 3.227 2.518 4.243 . 0 0 "[ . 1 . 2]" 1
56 1 9 SER H 1 10 ILE H 4.300 . 4.300 4.283 4.111 4.346 0.046 4 0 "[ . 1 . 2]" 1
57 1 9 SER QB 1 10 ILE H 4.300 . 4.300 2.164 1.853 2.550 . 0 0 "[ . 1 . 2]" 1
58 1 10 ILE HA 1 11 CYS H 2.700 . 2.700 2.270 2.193 2.461 . 0 0 "[ . 1 . 2]" 1
59 1 10 ILE QG 1 11 CYS H 5.000 . 5.000 4.032 3.689 4.381 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER HA 1 13 LEU HA 5.000 . 5.000 4.427 4.373 4.475 . 0 0 "[ . 1 . 2]" 1
61 1 12 SER HA 1 13 LEU QB 6.300 . 6.300 4.515 4.430 4.593 . 0 0 "[ . 1 . 2]" 1
62 1 12 SER HA 1 13 LEU HG 5.000 . 5.000 4.112 3.755 4.712 . 0 0 "[ . 1 . 2]" 1
63 1 12 SER H 1 15 GLN QB 4.700 . 4.700 3.067 2.647 3.435 . 0 0 "[ . 1 . 2]" 1
64 1 12 SER H 1 15 GLN QG 5.000 . 5.000 4.068 3.404 4.498 . 0 0 "[ . 1 . 2]" 1
65 1 12 SER H 1 15 GLN H 4.300 . 4.300 3.994 3.653 4.330 0.030 15 0 "[ . 1 . 2]" 1
66 1 12 SER HA 1 15 GLN QB 6.300 . 6.300 5.017 4.735 5.320 . 0 0 "[ . 1 . 2]" 1
67 1 12 SER HA 1 13 LEU H 2.700 . 2.700 2.219 2.194 2.376 . 0 0 "[ . 1 . 2]" 1
68 1 12 SER QB 1 13 LEU H 4.300 . 4.300 3.234 2.830 3.474 . 0 0 "[ . 1 . 2]" 1
69 1 13 LEU H 1 15 GLN H 5.000 . 5.000 4.713 4.555 4.854 . 0 0 "[ . 1 . 2]" 1
70 1 13 LEU HA 1 16 LEU MD1 6.300 . 6.300 2.460 1.838 3.845 . 0 0 "[ . 1 . 2]" 1
71 1 13 LEU HA 1 16 LEU MD2 6.300 . 6.300 3.871 1.901 4.772 . 0 0 "[ . 1 . 2]" 1
72 1 13 LEU HA 1 16 LEU QB 5.000 . 5.000 2.243 1.829 3.956 . 0 0 "[ . 1 . 2]" 1
73 1 12 SER QB 1 14 TYR H 5.000 . 5.000 2.684 2.336 3.151 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU HA 1 14 TYR H 4.300 . 4.300 3.496 3.390 3.515 . 0 0 "[ . 1 . 2]" 1
75 1 13 LEU QB 1 14 TYR H 5.000 . 5.000 3.545 3.450 3.749 . 0 0 "[ . 1 . 2]" 1
76 1 13 LEU HG 1 14 TYR H 5.000 . 5.000 1.963 1.861 2.368 . 0 0 "[ . 1 . 2]" 1
77 1 13 LEU MD1 1 14 TYR H 7.500 . 7.500 3.069 2.447 3.701 . 0 0 "[ . 1 . 2]" 1
78 1 13 LEU QB 1 14 TYR QD 7.500 . 7.500 5.478 4.949 6.009 . 0 0 "[ . 1 . 2]" 1
79 1 13 LEU HG 1 14 TYR QD 7.500 . 7.500 4.384 3.775 4.909 . 0 0 "[ . 1 . 2]" 1
80 1 13 LEU MD1 1 14 TYR QD 7.500 . 7.500 3.239 2.598 4.140 . 0 0 "[ . 1 . 2]" 1
81 1 13 LEU MD2 1 14 TYR QD 7.500 . 7.500 5.070 4.719 5.545 . 0 0 "[ . 1 . 2]" 1
82 1 14 TYR QD 1 15 GLN HA 7.000 . 7.000 4.087 3.239 4.851 . 0 0 "[ . 1 . 2]" 1
83 1 14 TYR QD 1 15 GLN QB 7.000 . 7.000 5.176 4.576 5.620 . 0 0 "[ . 1 . 2]" 1
84 1 14 TYR H 1 15 GLN H 3.000 . 3.000 2.793 2.459 2.951 . 0 0 "[ . 1 . 2]" 1
85 1 14 TYR QD 1 17 GLU QB 7.500 . 7.500 4.352 3.446 5.220 . 0 0 "[ . 1 . 2]" 1
86 1 13 LEU HA 1 15 GLN H 4.500 . 4.500 4.549 4.424 4.585 0.085 6 0 "[ . 1 . 2]" 1
87 1 14 TYR HA 1 15 GLN H 4.300 . 4.300 3.578 3.558 3.590 . 0 0 "[ . 1 . 2]" 1
88 1 14 TYR QB 1 15 GLN H 4.300 . 4.300 2.330 2.160 2.554 . 0 0 "[ . 1 . 2]" 1
89 1 15 GLN H 1 16 LEU H 3.400 . 3.400 2.634 2.523 2.732 . 0 0 "[ . 1 . 2]" 1
90 1 15 GLN HA 1 18 ASN QB 6.300 . 6.300 3.305 2.820 4.292 . 0 0 "[ . 1 . 2]" 1
91 1 13 LEU HA 1 16 LEU H 4.300 . 4.300 3.350 3.067 3.625 . 0 0 "[ . 1 . 2]" 1
92 1 13 LEU QB 1 16 LEU H 6.000 . 6.000 4.899 4.544 5.188 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLN HA 1 16 LEU H 4.300 . 4.300 3.554 3.504 3.580 . 0 0 "[ . 1 . 2]" 1
94 1 15 GLN QB 1 16 LEU H 4.000 . 4.000 2.540 2.319 2.881 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLN QG 1 16 LEU H 5.300 . 5.300 4.132 3.297 4.525 . 0 0 "[ . 1 . 2]" 1
96 1 16 LEU HA 2 15 LEU MD1 6.500 . 6.500 3.790 3.490 4.227 . 0 0 "[ . 1 . 2]" 1
97 1 16 LEU HA 2 15 LEU MD2 6.500 . 6.500 2.589 2.253 3.120 . 0 0 "[ . 1 . 2]" 1
98 1 16 LEU QB 2 18 VAL MG1 6.500 . 6.500 3.184 2.844 4.059 . 0 0 "[ . 1 . 2]" 1
99 1 16 LEU QB 2 18 VAL MG2 6.500 . 6.500 2.830 2.193 4.642 . 0 0 "[ . 1 . 2]" 1
100 1 16 LEU HG 2 18 VAL MG1 7.500 . 7.500 5.424 4.228 6.050 . 0 0 "[ . 1 . 2]" 1
101 1 16 LEU HG 2 18 VAL MG2 7.500 . 7.500 4.705 3.393 5.338 . 0 0 "[ . 1 . 2]" 1
102 1 16 LEU H 2 18 VAL MG1 7.000 . 7.000 5.559 5.278 5.708 . 0 0 "[ . 1 . 2]" 1
103 1 16 LEU H 2 18 VAL MG2 7.000 . 7.000 4.376 3.979 4.990 . 0 0 "[ . 1 . 2]" 1
104 1 13 LEU HA 1 17 GLU H 5.000 . 5.000 3.888 3.473 4.182 . 0 0 "[ . 1 . 2]" 1
105 1 13 LEU HG 1 17 GLU H 6.300 . 6.300 5.672 5.272 6.022 . 0 0 "[ . 1 . 2]" 1
106 1 14 TYR HA 1 17 GLU H 4.300 . 4.300 3.708 3.516 3.886 . 0 0 "[ . 1 . 2]" 1
107 1 15 GLN HA 1 17 GLU H 5.000 . 5.000 4.142 3.682 4.454 . 0 0 "[ . 1 . 2]" 1
108 1 16 LEU QB 1 17 GLU H 4.300 . 4.300 2.759 2.444 3.820 . 0 0 "[ . 1 . 2]" 1
109 1 16 LEU HG 1 17 GLU H 5.000 . 5.000 4.330 2.458 4.964 . 0 0 "[ . 1 . 2]" 1
110 1 16 LEU MD1 1 17 GLU H 6.500 . 6.500 4.290 2.722 4.770 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU MD2 1 17 GLU H 6.500 . 6.500 4.487 4.139 4.616 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU MD1 1 17 GLU HA 6.700 . 6.700 5.137 2.394 5.687 . 0 0 "[ . 1 . 2]" 1
113 1 16 LEU MD2 1 17 GLU HA 6.500 . 6.500 5.275 5.125 5.497 . 0 0 "[ . 1 . 2]" 1
114 1 17 GLU H 1 19 TYR QD 6.500 . 6.500 4.572 3.955 5.522 . 0 0 "[ . 1 . 2]" 1
115 1 17 GLU HA 2 15 LEU MD1 7.000 . 7.000 5.703 5.543 5.826 . 0 0 "[ . 1 . 2]" 1
116 1 17 GLU HA 2 15 LEU MD2 7.000 . 7.000 3.322 3.142 3.511 . 0 0 "[ . 1 . 2]" 1
117 1 17 GLU HA 2 18 VAL MG1 6.500 . 6.500 2.060 1.748 2.357 0.052 16 0 "[ . 1 . 2]" 1
118 1 17 GLU HA 2 18 VAL MG2 6.500 . 6.500 2.168 1.860 2.393 . 0 0 "[ . 1 . 2]" 1
119 1 17 GLU QG 2 18 VAL MG1 7.000 . 7.000 3.176 2.149 4.713 . 0 0 "[ . 1 . 2]" 1
120 1 17 GLU QG 2 18 VAL MG2 7.000 . 7.000 2.597 1.654 3.905 0.146 1 0 "[ . 1 . 2]" 1
121 1 17 GLU QB 2 18 VAL MG1 7.000 . 7.000 3.474 3.088 4.066 . 0 0 "[ . 1 . 2]" 1
122 1 17 GLU QB 2 18 VAL MG2 7.000 . 7.000 2.150 1.825 2.732 . 0 0 "[ . 1 . 2]" 1
123 1 15 GLN HA 1 18 ASN H 4.300 . 4.300 3.637 3.298 4.162 . 0 0 "[ . 1 . 2]" 1
124 1 16 LEU QB 1 18 ASN H 6.000 . 6.000 4.431 4.273 4.852 . 0 0 "[ . 1 . 2]" 1
125 1 16 LEU MD1 1 18 ASN H 8.000 . 8.000 5.809 4.320 6.310 . 0 0 "[ . 1 . 2]" 1
126 1 16 LEU MD2 1 18 ASN H 8.000 . 8.000 5.281 4.859 6.400 . 0 0 "[ . 1 . 2]" 1
127 1 17 GLU QB 1 18 ASN H 4.300 . 4.300 3.074 2.779 3.677 . 0 0 "[ . 1 . 2]" 1
128 1 18 ASN H 1 19 TYR H 3.000 . 3.000 2.621 2.515 2.684 . 0 0 "[ . 1 . 2]" 1
129 1 18 ASN H 2 15 LEU MD1 8.000 . 8.000 6.137 5.846 6.346 . 0 0 "[ . 1 . 2]" 1
130 1 18 ASN H 2 15 LEU MD2 8.000 . 8.000 4.398 4.129 4.708 . 0 0 "[ . 1 . 2]" 1
131 1 18 ASN H 2 18 VAL MG1 8.000 . 8.000 4.786 4.555 5.063 . 0 0 "[ . 1 . 2]" 1
132 1 18 ASN H 2 18 VAL MG2 8.000 . 8.000 4.540 4.362 4.805 . 0 0 "[ . 1 . 2]" 1
133 1 1 GLY QA 1 19 TYR QE 6.500 . 6.500 4.427 3.446 5.382 . 0 0 "[ . 1 . 2]" 1
134 1 2 ILE MG 1 19 TYR QE 6.500 . 6.500 2.662 2.163 3.685 . 0 0 "[ . 1 . 2]" 1
135 1 2 ILE HA 1 19 TYR QE 6.300 . 6.300 4.707 3.493 5.750 . 0 0 "[ . 1 . 2]" 1
136 1 15 GLN QB 1 19 TYR QE 6.300 . 6.300 3.775 2.566 4.668 . 0 0 "[ . 1 . 2]" 1
137 1 16 LEU HA 1 19 TYR H 4.300 . 4.300 3.710 3.463 3.933 . 0 0 "[ . 1 . 2]" 1
138 1 16 LEU HG 1 19 TYR QD 6.300 . 6.300 4.608 2.726 5.303 . 0 0 "[ . 1 . 2]" 1
139 1 16 LEU QB 1 19 TYR QD 6.000 . 6.000 3.661 3.221 4.322 . 0 0 "[ . 1 . 2]" 1
140 1 16 LEU HA 1 19 TYR QE 4.300 . 4.300 2.723 2.190 3.279 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU MD1 1 19 TYR QB 7.500 . 7.500 4.936 3.647 5.362 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU MD2 1 19 TYR QB 7.500 . 7.500 3.905 3.014 5.373 . 0 0 "[ . 1 . 2]" 1
143 1 18 ASN HA 1 19 TYR H 3.700 . 3.700 3.366 3.249 3.456 . 0 0 "[ . 1 . 2]" 1
144 1 18 ASN QB 1 19 TYR H 5.000 . 5.000 3.241 3.021 3.466 . 0 0 "[ . 1 . 2]" 1
145 1 18 ASN QB 1 19 TYR QE 6.500 . 6.500 3.693 3.057 4.579 . 0 0 "[ . 1 . 2]" 1
146 1 18 ASN QB 1 19 TYR QD 6.500 . 6.500 3.455 2.646 4.229 . 0 0 "[ . 1 . 2]" 1
147 1 19 TYR H 1 20 CYS H 2.700 . 2.700 2.400 2.185 2.628 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR H 2 15 LEU MD1 7.000 . 7.000 4.567 4.284 4.801 . 0 0 "[ . 1 . 2]" 1
149 1 19 TYR H 2 15 LEU MD2 7.000 . 7.000 3.178 2.974 3.500 . 0 0 "[ . 1 . 2]" 1
150 1 19 TYR QD 2 15 LEU MD1 7.000 . 7.000 2.803 1.779 3.547 0.021 10 0 "[ . 1 . 2]" 1
151 1 19 TYR QD 2 15 LEU MD2 7.000 . 7.000 2.501 1.839 3.355 . 0 0 "[ . 1 . 2]" 1
152 1 19 TYR QD 2 15 LEU QB 7.000 . 7.000 4.978 4.099 5.596 . 0 0 "[ . 1 . 2]" 1
153 1 19 TYR QB 2 15 LEU MD1 6.500 . 6.500 2.398 1.996 2.606 . 0 0 "[ . 1 . 2]" 1
154 1 19 TYR QB 2 15 LEU MD2 6.500 . 6.500 1.952 1.724 2.370 0.076 1 0 "[ . 1 . 2]" 1
155 1 19 TYR H 2 18 VAL HB 6.500 . 6.500 6.504 6.352 6.537 0.037 7 0 "[ . 1 . 2]" 1
156 1 18 ASN HA 1 20 CYS H 4.000 . 4.000 3.563 3.229 3.879 . 0 0 "[ . 1 . 2]" 1
157 1 19 TYR HA 1 20 CYS H 3.700 . 3.700 3.299 3.104 3.444 . 0 0 "[ . 1 . 2]" 1
158 1 19 TYR QB 1 20 CYS H 5.300 . 5.300 3.350 3.017 3.652 . 0 0 "[ . 1 . 2]" 1
159 1 19 TYR QB 1 20 CYS HA 5.500 . 5.500 4.114 4.024 4.202 . 0 0 "[ . 1 . 2]" 1
160 1 20 CYS H 1 21 ASN H 4.700 . 4.700 4.634 4.450 4.695 . 0 0 "[ . 1 . 2]" 1
161 1 20 CYS HA 2 15 LEU MD1 7.000 . 7.000 5.590 4.954 5.719 . 0 0 "[ . 1 . 2]" 1
162 1 20 CYS HA 2 15 LEU MD2 7.000 . 7.000 4.322 3.790 4.677 . 0 0 "[ . 1 . 2]" 1
163 1 20 CYS H 2 19 CYS QB 6.500 . 6.500 5.841 5.598 5.903 . 0 0 "[ . 1 . 2]" 1
164 1 20 CYS HA 2 22 ARG QB 5.300 . 5.300 3.898 3.473 4.357 . 0 0 "[ . 1 . 2]" 1
165 1 20 CYS HA 2 23 DAL HB1 7.000 . 7.000 6.766 5.894 7.592 0.592 20 1 "[ . 1 . +]" 1
166 1 20 CYS HA 2 24 PHE QB 4.300 . 4.300 2.395 1.948 3.081 . 0 0 "[ . 1 . 2]" 1
167 1 20 CYS QB 1 21 ASN H 4.300 . 4.300 3.022 2.406 3.810 . 0 0 "[ . 1 . 2]" 1
168 1 21 ASN H 2 19 CYS QB 6.000 . 6.000 4.422 4.054 4.862 . 0 0 "[ . 1 . 2]" 1
169 1 21 ASN H 2 22 ARG QB 4.300 . 4.300 2.693 1.990 3.421 . 0 0 "[ . 1 . 2]" 1
170 1 21 ASN H 2 22 ARG QG 6.500 . 6.500 4.043 2.471 5.465 . 0 0 "[ . 1 . 2]" 1
171 1 21 ASN QD 2 23 DAL HA 6.500 . 6.500 3.298 2.063 4.305 . 0 0 "[ . 1 . 2]" 1
172 1 21 ASN QD 2 23 DAL HB1 6.500 . 6.500 5.113 4.215 6.118 . 0 0 "[ . 1 . 2]" 1
173 1 21 ASN H 2 24 PHE QB 5.500 . 5.500 3.919 3.308 4.540 . 0 0 "[ . 1 . 2]" 1
174 1 21 ASN QD 2 25 PHE QB 6.500 . 6.500 3.451 1.912 4.707 . 0 0 "[ . 1 . 2]" 1
175 1 21 ASN H 2 25 PHE H 5.500 . 5.500 5.221 4.568 5.525 0.025 1 0 "[ . 1 . 2]" 1
176 1 13 LEU QB 2 1 PHE QD 6.300 . 6.300 4.178 2.376 5.191 . 0 0 "[ . 1 . 2]" 1
177 1 13 LEU MD1 2 1 PHE QB 7.000 . 7.000 4.675 3.817 5.121 . 0 0 "[ . 1 . 2]" 1
178 1 13 LEU MD2 2 1 PHE QB 7.000 . 7.000 2.737 1.732 3.454 0.068 19 0 "[ . 1 . 2]" 1
179 1 13 LEU MD1 2 1 PHE QE 7.500 . 7.500 4.321 2.998 5.519 . 0 0 "[ . 1 . 2]" 1
180 1 13 LEU MD2 2 1 PHE QE 7.500 . 7.500 3.134 2.355 4.275 . 0 0 "[ . 1 . 2]" 1
181 1 13 LEU QB 2 1 PHE QE 7.000 . 7.000 4.357 2.906 5.714 . 0 0 "[ . 1 . 2]" 1
182 2 1 PHE HA 2 2 VAL MG1 6.300 . 6.300 4.381 3.062 5.366 . 0 0 "[ . 1 . 2]" 1
183 2 1 PHE HA 2 2 VAL MG2 6.300 . 6.300 3.706 3.082 5.318 . 0 0 "[ . 1 . 2]" 1
184 2 1 PHE HA 2 2 VAL H 2.700 . 2.700 2.345 2.183 2.728 0.028 19 0 "[ . 1 . 2]" 1
185 2 2 VAL HA 2 3 ASN HA 5.000 . 5.000 4.468 4.354 5.026 0.026 8 0 "[ . 1 . 2]" 1
186 1 10 ILE MG 2 3 ASN HA 7.500 . 7.500 2.209 1.907 2.615 . 0 0 "[ . 1 . 2]" 1
187 1 10 ILE MD 2 3 ASN HA 7.000 . 7.000 4.658 3.473 5.814 . 0 0 "[ . 1 . 2]" 1
188 1 10 ILE QG 2 3 ASN QB 6.300 . 6.300 3.080 1.847 4.505 . 0 0 "[ . 1 . 2]" 1
189 1 10 ILE MG 2 3 ASN QB 6.500 . 6.500 3.180 1.697 4.309 0.103 19 0 "[ . 1 . 2]" 1
190 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.474 2.194 3.070 0.370 12 0 "[ . 1 . 2]" 1
191 2 2 VAL HB 2 3 ASN H 3.400 2.500 3.400 3.087 2.472 3.668 0.268 1 0 "[ . 1 . 2]" 1
192 2 2 VAL MG1 2 3 ASN H 5.300 . 5.300 3.531 1.840 4.196 . 0 0 "[ . 1 . 2]" 1
193 2 2 VAL MG2 2 3 ASN H 5.300 . 5.300 3.752 1.772 4.222 0.028 4 0 "[ . 1 . 2]" 1
194 2 2 VAL MG1 2 3 ASN HA 7.000 . 7.000 5.245 3.366 5.777 . 0 0 "[ . 1 . 2]" 1
195 2 2 VAL MG2 2 3 ASN HA 7.000 . 7.000 4.953 3.656 5.764 . 0 0 "[ . 1 . 2]" 1
196 2 2 VAL MG1 2 3 ASN QB 7.000 . 7.000 4.607 3.127 5.163 . 0 0 "[ . 1 . 2]" 1
197 2 2 VAL MG2 2 3 ASN QB 7.000 . 7.000 4.432 2.962 5.170 . 0 0 "[ . 1 . 2]" 1
198 2 3 ASN HA 2 4 GLN QG 6.000 . 6.000 5.463 5.426 5.516 . 0 0 "[ . 1 . 2]" 1
199 2 3 ASN HA 2 4 GLN QB 6.500 . 6.500 4.142 3.980 4.345 . 0 0 "[ . 1 . 2]" 1
200 1 10 ILE QG 2 4 GLN HA 6.500 . 6.500 4.175 3.168 5.124 . 0 0 "[ . 1 . 2]" 1
201 1 10 ILE MG 2 4 GLN HA 6.500 . 6.500 4.412 2.912 5.193 . 0 0 "[ . 1 . 2]" 1
202 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.220 2.149 2.372 . 0 0 "[ . 1 . 2]" 1
203 2 3 ASN QB 2 4 GLN H 4.500 . 4.500 3.671 3.289 4.041 . 0 0 "[ . 1 . 2]" 1
204 2 4 GLN H 2 5 HIS H 5.000 . 5.000 3.791 2.483 4.317 . 0 0 "[ . 1 . 2]" 1
205 2 4 GLN H 2 6 LEU MD1 7.500 . 7.500 5.509 4.572 6.213 . 0 0 "[ . 1 . 2]" 1
206 2 4 GLN H 2 6 LEU MD2 7.500 . 7.500 5.748 3.911 6.227 . 0 0 "[ . 1 . 2]" 1
207 2 4 GLN QG 2 6 LEU MD1 6.500 . 6.500 3.840 1.817 4.770 . 0 0 "[ . 1 . 2]" 1
208 2 4 GLN QG 2 6 LEU MD2 6.500 . 6.500 3.414 2.180 4.504 . 0 0 "[ . 1 . 2]" 1
209 2 4 GLN QB 2 6 LEU MD1 6.500 . 6.500 3.482 2.240 4.336 . 0 0 "[ . 1 . 2]" 1
210 2 4 GLN QB 2 6 LEU MD2 6.500 . 6.500 3.574 2.101 4.330 . 0 0 "[ . 1 . 2]" 1
211 1 10 ILE MG 2 5 HIS H 6.500 . 6.500 4.749 3.716 5.312 . 0 0 "[ . 1 . 2]" 1
212 1 10 ILE MD 2 5 HIS H 7.500 . 7.500 4.958 4.006 5.464 . 0 0 "[ . 1 . 2]" 1
213 1 10 ILE HB 2 5 HIS HE1 8.000 . 8.000 6.435 4.814 7.520 . 0 0 "[ . 1 . 2]" 1
214 1 10 ILE MG 2 5 HIS HE1 8.000 . 8.000 5.820 4.345 6.670 . 0 0 "[ . 1 . 2]" 1
215 1 10 ILE MD 2 5 HIS HE1 6.500 . 6.500 3.407 1.890 4.292 . 0 0 "[ . 1 . 2]" 1
216 1 10 ILE HA 2 5 HIS HA 3.400 . 3.400 3.245 2.417 3.453 0.053 3 0 "[ . 1 . 2]" 1
217 1 10 ILE HB 2 5 HIS HA 6.500 . 6.500 6.176 5.366 6.421 . 0 0 "[ . 1 . 2]" 1
218 1 10 ILE QG 2 5 HIS HA 6.500 . 6.500 4.146 3.163 4.905 . 0 0 "[ . 1 . 2]" 1
219 1 10 ILE MG 2 5 HIS HA 6.000 . 6.000 4.514 3.466 4.855 . 0 0 "[ . 1 . 2]" 1
220 1 10 ILE MD 2 5 HIS HA 6.500 . 6.500 5.090 4.545 5.416 . 0 0 "[ . 1 . 2]" 1
221 1 10 ILE MG 2 5 HIS HD2 6.500 . 6.500 4.439 3.258 5.457 . 0 0 "[ . 1 . 2]" 1
222 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.286 2.192 2.729 0.029 12 0 "[ . 1 . 2]" 1
223 2 4 GLN QG 2 5 HIS H 5.000 . 5.000 3.139 2.070 4.314 . 0 0 "[ . 1 . 2]" 1
224 2 4 GLN QB 2 5 HIS H 4.300 . 4.300 3.748 3.402 3.964 . 0 0 "[ . 1 . 2]" 1
225 2 5 HIS H 2 6 LEU H 5.000 . 5.000 4.579 4.202 4.710 . 0 0 "[ . 1 . 2]" 1
226 2 5 HIS HA 2 6 LEU HG 6.300 . 6.300 4.622 3.793 6.308 0.008 12 0 "[ . 1 . 2]" 1
227 1 6 CYS QB 2 6 LEU H 5.000 . 5.000 3.597 3.142 3.978 . 0 0 "[ . 1 . 2]" 1
228 1 7 CYS QB 2 6 LEU H 6.500 . 6.500 4.535 3.894 5.182 . 0 0 "[ . 1 . 2]" 1
229 1 7 CYS H 2 6 LEU H 5.000 . 5.000 4.600 4.079 4.984 . 0 0 "[ . 1 . 2]" 1
230 1 7 CYS HA 2 6 LEU H 3.500 . 3.500 2.823 2.087 3.530 0.030 20 0 "[ . 1 . 2]" 1
231 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.278 2.194 2.414 . 0 0 "[ . 1 . 2]" 1
232 2 5 HIS QB 2 6 LEU H 5.000 . 5.000 3.119 2.586 3.741 . 0 0 "[ . 1 . 2]" 1
233 2 6 LEU H 2 7 CYS H 5.000 . 5.000 4.419 4.243 4.526 . 0 0 "[ . 1 . 2]" 1
234 2 6 LEU H 2 11 LEU HA 6.500 . 6.500 4.417 4.061 4.818 . 0 0 "[ . 1 . 2]" 1
235 2 6 LEU H 2 11 LEU MD1 6.500 . 6.500 5.313 5.227 5.353 . 0 0 "[ . 1 . 2]" 1
236 2 6 LEU H 2 11 LEU MD2 6.500 . 6.500 5.177 5.018 5.318 . 0 0 "[ . 1 . 2]" 1
237 2 6 LEU HA 2 11 LEU HA 5.500 . 5.500 4.358 4.188 4.640 . 0 0 "[ . 1 . 2]" 1
238 2 6 LEU QB 2 11 LEU MD1 7.000 . 7.000 4.039 3.715 4.367 . 0 0 "[ . 1 . 2]" 1
239 2 6 LEU QB 2 11 LEU MD2 7.000 . 7.000 4.238 4.080 4.373 . 0 0 "[ . 1 . 2]" 1
240 1 7 CYS QB 2 7 CYS HA 6.500 . 6.500 3.448 2.845 3.889 . 0 0 "[ . 1 . 2]" 1
241 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.300 2.199 2.470 . 0 0 "[ . 1 . 2]" 1
242 2 6 LEU QB 2 7 CYS H 5.000 . 5.000 2.792 2.358 3.092 . 0 0 "[ . 1 . 2]" 1
243 2 6 LEU HG 2 7 CYS H 5.700 . 5.700 4.577 3.168 5.110 . 0 0 "[ . 1 . 2]" 1
244 2 6 LEU MD1 2 7 CYS H 5.700 . 5.700 4.210 2.465 4.735 . 0 0 "[ . 1 . 2]" 1
245 2 6 LEU MD2 2 7 CYS H 5.700 . 5.700 3.422 2.780 4.567 . 0 0 "[ . 1 . 2]" 1
246 2 6 LEU QB 2 7 CYS HA 5.500 . 5.500 4.043 3.888 4.142 . 0 0 "[ . 1 . 2]" 1
247 2 6 LEU MD1 2 7 CYS HA 8.000 . 8.000 5.829 4.946 6.047 . 0 0 "[ . 1 . 2]" 1
248 2 6 LEU MD2 2 7 CYS HA 8.000 . 8.000 5.488 5.148 6.030 . 0 0 "[ . 1 . 2]" 1
249 2 7 CYS H 2 8 GLY QA 6.500 . 6.500 4.765 4.704 4.844 . 0 0 "[ . 1 . 2]" 1
250 2 7 CYS H 2 8 GLY H 5.000 . 5.000 4.352 4.311 4.404 . 0 0 "[ . 1 . 2]" 1
251 2 7 CYS H 2 10 HIS QB 4.500 . 4.500 2.492 2.188 2.938 . 0 0 "[ . 1 . 2]" 1
252 2 7 CYS HA 2 10 HIS QB 6.500 . 6.500 4.586 4.389 4.864 . 0 0 "[ . 1 . 2]" 1
253 2 7 CYS HA 2 11 LEU HA 6.500 . 6.500 4.517 4.443 4.571 . 0 0 "[ . 1 . 2]" 1
254 2 7 CYS HA 2 11 LEU QB 5.500 . 5.500 1.910 1.846 1.975 . 0 0 "[ . 1 . 2]" 1
255 2 7 CYS HA 2 11 LEU MD1 7.000 . 7.000 4.056 3.848 4.236 . 0 0 "[ . 1 . 2]" 1
256 2 7 CYS HA 2 11 LEU MD2 7.000 . 7.000 1.833 1.729 2.091 0.071 15 0 "[ . 1 . 2]" 1
257 2 7 CYS HA 2 8 GLY H 2.700 . 2.700 2.725 2.660 2.758 0.058 9 0 "[ . 1 . 2]" 1
258 2 7 CYS QB 2 8 GLY H 4.300 . 4.300 1.976 1.862 2.146 . 0 0 "[ . 1 . 2]" 1
259 2 8 GLY H 2 9 SER H 5.000 . 5.000 4.691 4.657 4.702 . 0 0 "[ . 1 . 2]" 1
260 2 8 GLY H 2 11 LEU QB 5.300 . 5.300 3.941 3.739 4.170 . 0 0 "[ . 1 . 2]" 1
261 2 8 GLY QA 2 9 SER H 3.400 . 3.400 2.243 2.186 2.278 . 0 0 "[ . 1 . 2]" 1
262 2 9 SER H 2 10 HIS QB 6.500 . 6.500 5.139 5.082 5.183 . 0 0 "[ . 1 . 2]" 1
263 2 9 SER QB 2 12 VAL MG1 7.000 . 7.000 5.250 5.204 5.270 . 0 0 "[ . 1 . 2]" 1
264 2 9 SER QB 2 12 VAL MG2 7.000 . 7.000 3.065 2.992 3.103 . 0 0 "[ . 1 . 2]" 1
265 2 9 SER QB 2 13 GLU QB 7.000 . 7.000 4.329 3.492 4.711 . 0 0 "[ . 1 . 2]" 1
266 2 6 LEU MD1 2 10 HIS H 8.000 . 8.000 5.655 4.556 6.699 . 0 0 "[ . 1 . 2]" 1
267 2 6 LEU MD2 2 10 HIS H 8.000 . 8.000 5.430 4.829 6.767 . 0 0 "[ . 1 . 2]" 1
268 2 6 LEU MD1 2 10 HIS HD2 7.500 . 7.500 5.753 3.777 6.207 . 0 0 "[ . 1 . 2]" 1
269 2 6 LEU MD2 2 10 HIS HD2 7.500 . 7.500 5.115 4.320 6.293 . 0 0 "[ . 1 . 2]" 1
270 2 6 LEU QB 2 10 HIS QB 6.500 . 6.500 2.520 2.165 2.771 . 0 0 "[ . 1 . 2]" 1
271 2 8 GLY QA 2 10 HIS H 5.300 . 5.300 3.196 3.114 3.324 . 0 0 "[ . 1 . 2]" 1
272 2 9 SER HA 2 10 HIS H 3.700 . 3.700 3.472 3.462 3.494 . 0 0 "[ . 1 . 2]" 1
273 2 9 SER QB 2 10 HIS H 6.300 . 6.300 3.525 3.379 3.617 . 0 0 "[ . 1 . 2]" 1
274 2 9 SER QB 2 10 HIS HA 6.300 . 6.300 4.248 4.010 4.498 . 0 0 "[ . 1 . 2]" 1
275 2 9 SER QB 2 10 HIS HD2 7.500 . 7.500 5.377 5.243 5.648 . 0 0 "[ . 1 . 2]" 1
276 2 10 HIS QB 2 11 LEU MD1 8.000 . 8.000 5.579 5.491 5.696 . 0 0 "[ . 1 . 2]" 1
277 2 10 HIS QB 2 11 LEU MD2 8.000 . 8.000 4.867 4.555 5.083 . 0 0 "[ . 1 . 2]" 1
278 2 10 HIS HD2 2 11 LEU MD1 8.000 . 8.000 6.763 6.740 6.776 . 0 0 "[ . 1 . 2]" 1
279 2 10 HIS HD2 2 11 LEU MD2 8.000 . 8.000 4.953 4.654 5.207 . 0 0 "[ . 1 . 2]" 1
280 2 10 HIS HA 2 13 GLU QG 6.500 . 6.500 2.469 1.840 3.134 . 0 0 "[ . 1 . 2]" 1
281 2 10 HIS HA 2 13 GLU QB 5.000 . 5.000 2.311 2.071 2.530 . 0 0 "[ . 1 . 2]" 1
282 2 10 HIS HA 2 13 GLU HA 6.000 . 6.000 4.977 4.836 5.171 . 0 0 "[ . 1 . 2]" 1
283 2 10 HIS HD2 2 13 GLU QG 7.500 . 7.500 6.075 5.644 6.598 . 0 0 "[ . 1 . 2]" 1
284 2 10 HIS HD2 2 13 GLU QB 7.500 . 7.500 6.433 6.220 6.486 . 0 0 "[ . 1 . 2]" 1
285 2 10 HIS HA 2 14 ALA MB 6.500 . 6.500 5.268 5.197 5.347 . 0 0 "[ . 1 . 2]" 1
286 2 6 LEU HG 2 11 LEU HA 5.500 . 5.500 4.129 3.509 4.546 . 0 0 "[ . 1 . 2]" 1
287 2 6 LEU MD1 2 11 LEU HA 5.300 . 5.300 3.192 2.308 4.435 . 0 0 "[ . 1 . 2]" 1
288 2 6 LEU MD2 2 11 LEU HA 5.300 . 5.300 3.810 2.907 4.251 . 0 0 "[ . 1 . 2]" 1
289 2 6 LEU MD1 2 11 LEU QB 7.500 . 7.500 4.196 3.842 4.669 . 0 0 "[ . 1 . 2]" 1
290 2 6 LEU MD2 2 11 LEU QB 7.500 . 7.500 4.310 4.062 4.470 . 0 0 "[ . 1 . 2]" 1
291 2 10 HIS HD2 2 11 LEU HA 6.500 . 6.500 6.066 5.896 6.275 . 0 0 "[ . 1 . 2]" 1
292 2 11 LEU HA 2 14 ALA MB 5.300 . 5.300 3.253 3.027 3.429 . 0 0 "[ . 1 . 2]" 1
293 2 11 LEU QB 2 12 VAL HA 6.300 . 6.300 4.683 4.597 4.752 . 0 0 "[ . 1 . 2]" 1
294 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.392 2.333 2.464 . 0 0 "[ . 1 . 2]" 1
295 2 12 VAL HA 2 15 LEU MD1 7.000 . 7.000 2.725 2.498 3.015 . 0 0 "[ . 1 . 2]" 1
296 2 12 VAL HA 2 15 LEU MD2 7.000 . 7.000 4.589 4.517 4.668 . 0 0 "[ . 1 . 2]" 1
297 2 12 VAL HA 2 15 LEU QB 5.000 . 5.000 1.976 1.845 2.130 . 0 0 "[ . 1 . 2]" 1
298 2 10 HIS HA 2 13 GLU H 3.700 . 3.700 3.292 3.195 3.455 . 0 0 "[ . 1 . 2]" 1
299 2 12 VAL HA 2 13 GLU H 4.300 . 4.300 3.528 3.513 3.542 . 0 0 "[ . 1 . 2]" 1
300 2 12 VAL MG1 2 13 GLU H 6.300 . 6.300 4.254 4.216 4.279 . 0 0 "[ . 1 . 2]" 1
301 2 12 VAL MG2 2 13 GLU H 6.300 . 6.300 2.353 2.278 2.418 . 0 0 "[ . 1 . 2]" 1
302 2 12 VAL HB 2 13 GLU H 3.700 . 3.700 3.366 3.286 3.439 . 0 0 "[ . 1 . 2]" 1
303 2 12 VAL MG1 2 13 GLU HA 7.000 . 7.000 5.308 5.284 5.327 . 0 0 "[ . 1 . 2]" 1
304 2 12 VAL MG2 2 13 GLU HA 7.000 . 7.000 4.225 4.160 4.268 . 0 0 "[ . 1 . 2]" 1
305 2 13 GLU H 2 14 ALA MB 6.300 . 6.300 4.344 4.251 4.415 . 0 0 "[ . 1 . 2]" 1
306 2 13 GLU H 2 14 ALA H 3.400 . 3.400 2.684 2.642 2.742 . 0 0 "[ . 1 . 2]" 1
307 2 13 GLU H 2 15 LEU HG 6.500 . 6.500 6.563 6.544 6.591 0.091 7 0 "[ . 1 . 2]" 1
308 2 13 GLU H 2 15 LEU QB 6.500 . 6.500 4.819 4.690 4.904 . 0 0 "[ . 1 . 2]" 1
309 2 13 GLU H 2 15 LEU H 5.000 . 5.000 4.204 4.105 4.305 . 0 0 "[ . 1 . 2]" 1
310 2 11 LEU HA 2 14 ALA H 4.300 . 4.300 3.830 3.758 3.940 . 0 0 "[ . 1 . 2]" 1
311 2 14 ALA H 2 15 LEU H 3.400 . 3.400 2.496 2.363 2.578 . 0 0 "[ . 1 . 2]" 1
312 2 14 ALA H 2 15 LEU HA 5.700 . 5.700 5.182 5.077 5.237 . 0 0 "[ . 1 . 2]" 1
313 2 14 ALA H 2 16 TYR H 4.500 . 4.500 3.877 3.717 3.978 . 0 0 "[ . 1 . 2]" 1
314 2 14 ALA HA 2 18 VAL MG1 7.500 . 7.500 6.089 5.798 6.205 . 0 0 "[ . 1 . 2]" 1
315 2 14 ALA HA 2 18 VAL MG2 7.500 . 7.500 6.070 5.774 6.216 . 0 0 "[ . 1 . 2]" 1
316 1 16 LEU MD1 2 15 LEU HA 6.500 . 6.500 3.146 1.936 4.983 . 0 0 "[ . 1 . 2]" 1
317 1 16 LEU MD2 2 15 LEU HA 6.500 . 6.500 3.793 3.192 4.138 . 0 0 "[ . 1 . 2]" 1
318 1 16 LEU MD1 2 15 LEU H 6.500 . 6.500 3.536 2.735 5.428 . 0 0 "[ . 1 . 2]" 1
319 1 16 LEU MD2 2 15 LEU H 6.500 . 6.500 4.099 3.476 4.552 . 0 0 "[ . 1 . 2]" 1
320 2 11 LEU MD1 2 15 LEU H 7.500 . 7.500 4.044 3.933 4.314 . 0 0 "[ . 1 . 2]" 1
321 2 11 LEU MD2 2 15 LEU H 7.500 . 7.500 6.379 6.340 6.422 . 0 0 "[ . 1 . 2]" 1
322 2 11 LEU MD1 2 15 LEU HA 7.500 . 7.500 5.582 5.467 5.797 . 0 0 "[ . 1 . 2]" 1
323 2 12 VAL HA 2 15 LEU H 3.700 . 3.700 2.542 2.439 2.645 . 0 0 "[ . 1 . 2]" 1
324 2 14 ALA HA 2 15 LEU H 4.300 . 4.300 3.577 3.562 3.588 . 0 0 "[ . 1 . 2]" 1
325 2 14 ALA MB 2 15 LEU H 5.000 . 5.000 2.421 2.291 2.510 . 0 0 "[ . 1 . 2]" 1
326 2 14 ALA MB 2 15 LEU HA 6.500 . 6.500 3.797 3.714 3.884 . 0 0 "[ . 1 . 2]" 1
327 2 15 LEU H 2 16 TYR H 5.000 . 5.000 2.674 2.589 2.767 . 0 0 "[ . 1 . 2]" 1
328 2 15 LEU H 2 17 LEU QB 6.500 . 6.500 5.006 4.798 5.278 . 0 0 "[ . 1 . 2]" 1
329 2 15 LEU HA 2 18 VAL HB 3.400 . 3.400 2.293 1.871 2.759 . 0 0 "[ . 1 . 2]" 1
330 2 15 LEU HA 2 18 VAL MG1 6.500 . 6.500 2.538 2.329 2.770 . 0 0 "[ . 1 . 2]" 1
331 2 15 LEU HA 2 18 VAL MG2 6.500 . 6.500 3.726 3.308 4.105 . 0 0 "[ . 1 . 2]" 1
332 2 12 VAL MG1 2 16 TYR QD 8.000 . 8.000 4.538 3.625 5.031 . 0 0 "[ . 1 . 2]" 1
333 2 12 VAL MG2 2 16 TYR QD 8.000 . 8.000 4.112 3.505 4.434 . 0 0 "[ . 1 . 2]" 1
334 2 12 VAL MG1 2 16 TYR QB 6.500 . 6.500 4.562 4.522 4.604 . 0 0 "[ . 1 . 2]" 1
335 2 12 VAL MG2 2 16 TYR QB 6.500 . 6.500 4.538 4.515 4.567 . 0 0 "[ . 1 . 2]" 1
336 2 12 VAL MG1 2 16 TYR QE 8.000 . 8.000 5.449 4.156 5.891 . 0 0 "[ . 1 . 2]" 1
337 2 12 VAL MG2 2 16 TYR QE 8.000 . 8.000 5.100 4.013 5.405 . 0 0 "[ . 1 . 2]" 1
338 2 13 GLU QB 2 16 TYR QD 6.500 . 6.500 4.958 4.644 5.347 . 0 0 "[ . 1 . 2]" 1
339 2 14 ALA HA 2 16 TYR H 6.500 . 6.500 4.653 4.402 4.795 . 0 0 "[ . 1 . 2]" 1
340 2 15 LEU HA 2 16 TYR H 4.300 . 4.300 3.544 3.524 3.567 . 0 0 "[ . 1 . 2]" 1
341 2 15 LEU QB 2 16 TYR H 4.300 . 4.300 2.416 2.342 2.531 . 0 0 "[ . 1 . 2]" 1
342 2 15 LEU MD1 2 16 TYR H 6.500 . 6.500 4.381 4.302 4.479 . 0 0 "[ . 1 . 2]" 1
343 2 15 LEU MD2 2 16 TYR H 6.500 . 6.500 4.469 4.339 4.583 . 0 0 "[ . 1 . 2]" 1
344 2 15 LEU HG 2 16 TYR H 5.300 . 5.300 4.570 4.515 4.643 . 0 0 "[ . 1 . 2]" 1
345 2 15 LEU QB 2 16 TYR QD 7.000 . 7.000 4.862 4.205 5.008 . 0 0 "[ . 1 . 2]" 1
346 2 16 TYR H 2 17 LEU H 3.400 . 3.400 2.851 2.709 2.984 . 0 0 "[ . 1 . 2]" 1
347 2 16 TYR H 2 17 LEU QB 6.500 . 6.500 4.651 4.474 4.770 . 0 0 "[ . 1 . 2]" 1
348 2 16 TYR H 2 18 VAL H 4.500 . 4.500 4.319 4.082 4.497 . 0 0 "[ . 1 . 2]" 1
349 2 16 TYR QB 2 20 DAL HB1 7.500 . 7.500 4.776 3.843 6.136 . 0 0 "[ . 1 . 2]" 1
350 2 16 TYR QE 2 20 DAL HB1 6.500 . 6.500 4.518 3.322 5.853 . 0 0 "[ . 1 . 2]" 1
351 2 16 TYR QD 2 20 DAL HB1 6.500 . 6.500 3.285 1.992 4.338 . 0 0 "[ . 1 . 2]" 1
352 2 16 TYR QD 2 23 DAL HB1 6.500 . 6.500 5.248 3.311 6.357 . 0 0 "[ . 1 . 2]" 1
353 2 16 TYR QE 2 23 DAL HB1 7.000 . 7.000 4.264 2.947 5.269 . 0 0 "[ . 1 . 2]" 1
354 2 15 LEU QB 2 17 LEU H 6.000 . 6.000 4.366 4.239 4.637 . 0 0 "[ . 1 . 2]" 1
355 2 16 TYR QB 2 17 LEU H 5.000 . 5.000 2.779 2.450 2.950 . 0 0 "[ . 1 . 2]" 1
356 2 16 TYR HA 2 17 LEU H 4.300 . 4.300 3.523 3.489 3.577 . 0 0 "[ . 1 . 2]" 1
357 2 17 LEU H 2 18 VAL H 3.400 . 3.400 2.418 2.241 2.671 . 0 0 "[ . 1 . 2]" 1
358 2 17 LEU H 2 18 VAL MG1 7.500 . 7.500 4.333 4.144 4.624 . 0 0 "[ . 1 . 2]" 1
359 2 17 LEU H 2 18 VAL MG2 7.500 . 7.500 5.525 5.409 5.675 . 0 0 "[ . 1 . 2]" 1
360 2 17 LEU H 2 20 DAL H 5.000 . 5.000 4.972 4.457 5.022 0.022 9 0 "[ . 1 . 2]" 1
361 1 13 LEU MD1 2 18 VAL HA 7.000 . 7.000 4.337 3.524 4.892 . 0 0 "[ . 1 . 2]" 1
362 1 13 LEU MD2 2 18 VAL HA 7.000 . 7.000 5.734 5.633 5.840 . 0 0 "[ . 1 . 2]" 1
363 1 16 LEU MD1 2 18 VAL HB 7.000 . 7.000 3.698 2.129 5.624 . 0 0 "[ . 1 . 2]" 1
364 1 16 LEU MD2 2 18 VAL HB 7.000 . 7.000 4.693 3.589 5.198 . 0 0 "[ . 1 . 2]" 1
365 2 15 LEU MD1 2 18 VAL H 8.000 . 8.000 6.134 5.968 6.351 . 0 0 "[ . 1 . 2]" 1
366 2 15 LEU MD2 2 18 VAL H 8.000 . 8.000 4.218 3.956 4.572 . 0 0 "[ . 1 . 2]" 1
367 2 17 LEU QB 2 18 VAL H 4.300 . 4.300 2.554 2.382 2.746 . 0 0 "[ . 1 . 2]" 1
368 2 17 LEU HG 2 18 VAL H 5.000 . 5.000 4.459 3.469 4.925 . 0 0 "[ . 1 . 2]" 1
369 2 17 LEU HA 2 18 VAL H 3.700 . 3.700 3.564 3.522 3.589 . 0 0 "[ . 1 . 2]" 1
370 2 18 VAL H 2 19 CYS H 3.700 . 3.700 2.924 2.784 2.977 . 0 0 "[ . 1 . 2]" 1
371 1 20 CYS QB 2 19 CYS HA 5.000 . 5.000 4.409 4.251 4.506 . 0 0 "[ . 1 . 2]" 1
372 2 15 LEU HA 2 19 CYS H 4.300 . 4.300 4.109 3.941 4.326 0.026 9 0 "[ . 1 . 2]" 1
373 2 15 LEU QB 2 19 CYS H 6.500 . 6.500 4.663 4.485 4.890 . 0 0 "[ . 1 . 2]" 1
374 2 15 LEU MD1 2 19 CYS H 8.000 . 8.000 6.282 5.990 6.629 . 0 0 "[ . 1 . 2]" 1
375 2 15 LEU MD2 2 19 CYS H 8.000 . 8.000 4.307 4.014 4.781 . 0 0 "[ . 1 . 2]" 1
376 2 16 TYR QB 2 19 CYS H 6.500 . 6.500 5.393 4.956 5.554 . 0 0 "[ . 1 . 2]" 1
377 2 16 TYR HA 2 19 CYS H 4.300 . 4.300 4.124 3.890 4.332 0.032 9 0 "[ . 1 . 2]" 1
378 2 17 LEU HA 2 19 CYS H 5.000 . 5.000 4.270 3.757 4.375 . 0 0 "[ . 1 . 2]" 1
379 2 17 LEU HG 2 19 CYS H 6.500 . 6.500 5.802 5.375 6.580 0.080 14 0 "[ . 1 . 2]" 1
380 2 17 LEU QB 2 19 CYS H 6.000 . 6.000 4.760 4.318 4.954 . 0 0 "[ . 1 . 2]" 1
381 2 18 VAL HB 2 19 CYS H 3.400 . 3.400 3.450 3.428 3.543 0.143 14 0 "[ . 1 . 2]" 1
382 2 18 VAL MG1 2 19 CYS H 5.500 . 5.500 1.827 1.787 2.073 0.013 13 0 "[ . 1 . 2]" 1
383 2 18 VAL MG2 2 19 CYS H 5.500 . 5.500 3.925 3.856 4.145 . 0 0 "[ . 1 . 2]" 1
384 2 18 VAL HA 2 19 CYS H 3.700 . 3.700 3.557 3.475 3.573 . 0 0 "[ . 1 . 2]" 1
385 2 18 VAL MG1 2 19 CYS HA 7.000 . 7.000 3.015 2.905 3.186 . 0 0 "[ . 1 . 2]" 1
386 2 18 VAL MG2 2 19 CYS HA 7.000 . 7.000 4.445 4.340 4.629 . 0 0 "[ . 1 . 2]" 1
387 2 19 CYS H 2 20 DAL HA 5.500 . 5.500 4.841 4.541 4.983 . 0 0 "[ . 1 . 2]" 1
388 2 19 CYS H 2 20 DAL HB1 6.000 . 6.000 5.186 4.359 6.246 0.246 18 0 "[ . 1 . 2]" 1
389 2 19 CYS H 2 20 DAL H 3.400 . 3.400 2.756 2.441 2.963 . 0 0 "[ . 1 . 2]" 1
390 2 19 CYS QB 2 20 DAL HB1 6.500 . 6.500 4.466 3.552 5.460 . 0 0 "[ . 1 . 2]" 1
391 2 19 CYS QB 2 22 ARG QB 6.500 . 6.500 2.053 1.739 2.698 0.061 8 0 "[ . 1 . 2]" 1
392 2 19 CYS H 2 23 DAL HB1 7.500 . 7.500 7.486 5.657 8.489 0.989 9 6 "[ * . *+1 -** 2]" 1
393 2 19 CYS QB 2 24 PHE QB 5.500 . 5.500 3.065 2.144 3.627 . 0 0 "[ . 1 . 2]" 1
394 2 17 LEU HA 2 20 DAL H 4.300 . 4.300 3.958 3.349 4.319 0.019 1 0 "[ . 1 . 2]" 1
395 2 19 CYS QB 2 20 DAL H 4.300 . 4.300 2.047 1.870 2.405 . 0 0 "[ . 1 . 2]" 1
396 2 20 DAL H 2 21 GLU H 5.000 . 5.000 3.091 2.551 4.119 . 0 0 "[ . 1 . 2]" 1
397 2 20 DAL H 2 22 ARG H 5.300 . 5.300 4.247 3.829 4.942 . 0 0 "[ . 1 . 2]" 1
398 2 20 DAL HA 2 21 GLU H 3.400 . 3.400 3.099 2.325 3.494 0.094 5 0 "[ . 1 . 2]" 1
399 2 20 DAL HB1 2 21 GLU H 6.000 . 6.000 3.924 2.032 4.679 . 0 0 "[ . 1 . 2]" 1
400 2 21 GLU H 2 22 ARG QB 6.500 . 6.500 3.724 3.179 4.812 . 0 0 "[ . 1 . 2]" 1
401 2 21 GLU H 2 22 ARG QG 6.500 . 6.500 4.506 2.924 5.669 . 0 0 "[ . 1 . 2]" 1
402 2 21 GLU H 2 22 ARG H 3.700 . 3.700 2.552 1.857 3.692 . 0 0 "[ . 1 . 2]" 1
403 2 19 CYS QB 2 22 ARG H 5.500 . 5.500 2.921 2.093 3.798 . 0 0 "[ . 1 . 2]" 1
404 2 21 GLU HA 2 22 ARG H 4.300 . 4.300 2.929 2.326 3.562 . 0 0 "[ . 1 . 2]" 1
405 2 21 GLU QG 2 22 ARG H 5.000 . 5.000 4.070 3.558 4.466 . 0 0 "[ . 1 . 2]" 1
406 2 21 GLU QB 2 22 ARG H 6.500 . 6.500 3.550 2.589 4.063 . 0 0 "[ . 1 . 2]" 1
407 2 22 ARG H 2 23 DAL HB1 6.000 . 6.000 4.733 3.334 6.143 0.143 11 0 "[ . 1 . 2]" 1
408 2 22 ARG H 2 23 DAL H 2.700 . 2.700 2.490 2.037 2.724 0.024 2 0 "[ . 1 . 2]" 1
409 2 22 ARG HA 2 23 DAL HB1 6.000 . 6.000 5.881 5.119 6.571 0.571 18 2 "[ .- 1 . + 2]" 1
410 2 22 ARG HA 2 23 DAL H 4.300 . 4.300 3.573 3.505 3.586 . 0 0 "[ . 1 . 2]" 1
411 2 22 ARG QB 2 23 DAL H 4.300 . 4.300 2.346 1.929 2.924 . 0 0 "[ . 1 . 2]" 1
412 1 19 TYR QB 2 24 PHE HA 6.300 . 6.300 4.455 3.818 4.806 . 0 0 "[ . 1 . 2]" 1
413 1 20 CYS QB 2 24 PHE HA 6.000 . 6.000 4.336 3.889 4.733 . 0 0 "[ . 1 . 2]" 1
414 2 12 VAL MG1 2 24 PHE QE 7.000 . 7.000 1.756 1.679 1.876 0.121 14 0 "[ . 1 . 2]" 1
415 2 12 VAL MG2 2 24 PHE QE 7.000 . 7.000 3.879 3.724 4.016 . 0 0 "[ . 1 . 2]" 1
416 2 12 VAL MG1 2 24 PHE QD 7.500 . 7.500 3.322 3.041 3.567 . 0 0 "[ . 1 . 2]" 1
417 2 12 VAL MG2 2 24 PHE QD 7.500 . 7.500 5.591 5.389 5.774 . 0 0 "[ . 1 . 2]" 1
418 2 12 VAL MG1 2 24 PHE HZ 7.000 . 7.000 2.525 1.872 2.922 . 0 0 "[ . 1 . 2]" 1
419 2 12 VAL MG2 2 24 PHE HZ 7.000 . 7.000 3.536 3.262 3.785 . 0 0 "[ . 1 . 2]" 1
420 2 12 VAL HB 2 24 PHE QD 7.000 . 7.000 5.015 4.798 5.195 . 0 0 "[ . 1 . 2]" 1
421 2 12 VAL HB 2 24 PHE HZ 5.500 . 5.500 2.280 1.845 2.708 . 0 0 "[ . 1 . 2]" 1
422 2 15 LEU MD1 2 24 PHE QE 7.000 . 7.000 3.275 2.307 3.795 . 0 0 "[ . 1 . 2]" 1
423 2 15 LEU MD2 2 24 PHE QE 7.000 . 7.000 4.822 4.057 5.249 . 0 0 "[ . 1 . 2]" 1
424 2 15 LEU QB 2 24 PHE QE 6.500 . 6.500 3.367 2.788 3.701 . 0 0 "[ . 1 . 2]" 1
425 2 15 LEU MD1 2 24 PHE HA 7.500 . 7.500 5.545 4.967 5.874 . 0 0 "[ . 1 . 2]" 1
426 2 15 LEU MD2 2 24 PHE HA 7.500 . 7.500 5.033 4.380 5.661 . 0 0 "[ . 1 . 2]" 1
427 2 15 LEU QB 2 24 PHE QB 6.000 . 6.000 3.096 2.631 3.557 . 0 0 "[ . 1 . 2]" 1
428 2 15 LEU MD1 2 24 PHE QB 6.500 . 6.500 3.448 2.945 3.710 . 0 0 "[ . 1 . 2]" 1
429 2 15 LEU MD2 2 24 PHE QB 6.500 . 6.500 2.899 2.424 3.381 . 0 0 "[ . 1 . 2]" 1
430 2 15 LEU MD1 2 24 PHE QD 7.000 . 7.000 2.791 2.399 3.228 . 0 0 "[ . 1 . 2]" 1
431 2 15 LEU MD2 2 24 PHE QD 7.000 . 7.000 3.727 3.065 4.045 . 0 0 "[ . 1 . 2]" 1
432 2 15 LEU QB 2 24 PHE QD 5.500 . 5.500 3.115 2.866 3.319 . 0 0 "[ . 1 . 2]" 1
433 2 15 LEU HG 2 24 PHE QD 6.000 . 6.000 5.327 4.922 5.593 . 0 0 "[ . 1 . 2]" 1
434 2 19 CYS QB 2 24 PHE QD 6.500 . 6.500 3.137 2.676 4.046 . 0 0 "[ . 1 . 2]" 1
435 2 21 GLU HA 2 24 PHE H 7.000 . 7.000 6.899 6.447 7.057 0.057 15 0 "[ . 1 . 2]" 1
436 2 22 ARG QB 2 24 PHE H 4.300 . 4.300 3.695 3.414 3.919 . 0 0 "[ . 1 . 2]" 1
437 2 23 DAL HA 2 24 PHE H 3.700 . 3.700 3.585 3.576 3.593 . 0 0 "[ . 1 . 2]" 1
438 2 23 DAL HB1 2 24 PHE QD 6.300 . 6.300 4.037 2.798 4.877 . 0 0 "[ . 1 . 2]" 1
439 2 23 DAL HB1 2 24 PHE QE 6.300 . 6.300 4.875 3.919 5.563 . 0 0 "[ . 1 . 2]" 1
440 2 23 DAL HB1 2 24 PHE HA 5.500 . 5.500 5.430 4.555 6.034 0.534 3 1 "[ + . 1 . 2]" 1
441 2 23 DAL HB1 2 24 PHE QB 6.300 . 6.300 5.125 4.064 5.831 . 0 0 "[ . 1 . 2]" 1
442 2 23 DAL HB1 2 24 PHE HZ 6.500 . 6.500 6.638 5.678 7.379 0.879 4 8 "[ *+* 1 * -.** *]" 1
443 2 24 PHE QE 2 25 PHE QB 7.000 . 7.000 5.205 5.140 5.356 . 0 0 "[ . 1 . 2]" 1
444 2 24 PHE QD 2 25 PHE QB 6.500 . 6.500 4.302 4.209 4.498 . 0 0 "[ . 1 . 2]" 1
445 2 24 PHE HZ 2 25 PHE QB 7.500 . 7.500 6.758 6.737 6.777 . 0 0 "[ . 1 . 2]" 1
446 2 24 PHE H 2 25 PHE H 4.700 . 4.700 4.606 4.523 4.668 . 0 0 "[ . 1 . 2]" 1
447 1 19 TYR QB 2 25 PHE H 5.000 . 5.000 3.128 2.728 3.458 . 0 0 "[ . 1 . 2]" 1
448 1 19 TYR HA 2 25 PHE H 4.700 . 4.700 4.694 4.526 4.736 0.036 20 0 "[ . 1 . 2]" 1
449 1 20 CYS HA 2 25 PHE H 4.700 . 4.700 4.112 3.622 4.673 . 0 0 "[ . 1 . 2]" 1
450 1 21 ASN QB 2 25 PHE H 6.500 . 6.500 4.944 3.924 5.671 . 0 0 "[ . 1 . 2]" 1
451 1 21 ASN HA 2 25 PHE QD 7.000 . 7.000 4.078 2.617 5.241 . 0 0 "[ . 1 . 2]" 1
452 2 23 DAL HB1 2 25 PHE H 7.000 . 7.000 6.834 5.793 7.623 0.623 4 4 "[ *+* 1 - . 2]" 1
453 2 24 PHE HA 2 25 PHE H 2.700 . 2.700 2.690 2.616 2.743 0.043 17 0 "[ . 1 . 2]" 1
454 2 24 PHE QB 2 25 PHE H 4.700 . 4.700 2.226 2.113 2.363 . 0 0 "[ . 1 . 2]" 1
455 2 25 PHE H 2 26 TYR H 4.700 . 4.700 3.955 3.774 4.355 . 0 0 "[ . 1 . 2]" 1
456 2 25 PHE QD 2 27 THR MG 7.000 . 7.000 3.761 2.649 4.849 . 0 0 "[ . 1 . 2]" 1
457 1 2 ILE MG 2 26 TYR QE 7.500 . 7.500 2.288 1.754 2.935 0.046 19 0 "[ . 1 . 2]" 1
458 1 2 ILE MG 2 26 TYR QD 7.500 . 7.500 3.789 2.800 4.803 . 0 0 "[ . 1 . 2]" 1
459 1 3 VAL MG1 2 26 TYR QE 6.500 . 6.500 3.661 2.845 4.358 . 0 0 "[ . 1 . 2]" 1
460 1 3 VAL MG2 2 26 TYR QE 6.500 . 6.500 1.921 1.690 2.701 0.110 3 0 "[ . 1 . 2]" 1
461 2 11 LEU QB 2 26 TYR QE 5.500 . 5.500 4.317 4.168 4.485 . 0 0 "[ . 1 . 2]" 1
462 2 11 LEU MD1 2 26 TYR QE 7.000 . 7.000 2.279 1.974 2.579 . 0 0 "[ . 1 . 2]" 1
463 2 11 LEU MD2 2 26 TYR QE 7.000 . 7.000 2.098 1.710 2.449 0.090 13 0 "[ . 1 . 2]" 1
464 2 11 LEU MD1 2 26 TYR QD 7.500 . 7.500 2.889 2.691 3.078 . 0 0 "[ . 1 . 2]" 1
465 2 11 LEU MD2 2 26 TYR QD 7.500 . 7.500 3.142 2.395 3.438 . 0 0 "[ . 1 . 2]" 1
466 2 11 LEU QB 2 26 TYR QD 6.500 . 6.500 5.361 5.003 5.458 . 0 0 "[ . 1 . 2]" 1
467 2 12 VAL MG1 2 26 TYR QD 7.000 . 7.000 2.653 2.326 2.851 . 0 0 "[ . 1 . 2]" 1
468 2 12 VAL MG2 2 26 TYR QD 7.000 . 7.000 3.826 3.368 4.096 . 0 0 "[ . 1 . 2]" 1
469 2 12 VAL MG1 2 26 TYR HA 7.500 . 7.500 3.752 3.611 3.862 . 0 0 "[ . 1 . 2]" 1
470 2 12 VAL MG2 2 26 TYR HA 7.000 . 7.000 5.799 5.763 5.837 . 0 0 "[ . 1 . 2]" 1
471 2 15 LEU HG 2 26 TYR QE 7.000 . 7.000 4.760 4.191 5.146 . 0 0 "[ . 1 . 2]" 1
472 2 15 LEU MD1 2 26 TYR QE 7.500 . 7.500 2.700 1.997 3.116 . 0 0 "[ . 1 . 2]" 1
473 2 15 LEU MD2 2 26 TYR QE 8.000 . 8.000 4.824 4.018 5.132 . 0 0 "[ . 1 . 2]" 1
474 2 15 LEU MD1 2 26 TYR QD 7.000 . 7.000 2.058 1.793 2.397 0.007 7 0 "[ . 1 . 2]" 1
475 2 15 LEU MD2 2 26 TYR QD 7.500 . 7.500 4.306 3.995 4.669 . 0 0 "[ . 1 . 2]" 1
476 2 15 LEU QB 2 26 TYR QE 7.500 . 7.500 5.155 4.748 5.502 . 0 0 "[ . 1 . 2]" 1
477 2 15 LEU QB 2 26 TYR QD 6.500 . 6.500 4.088 3.793 4.455 . 0 0 "[ . 1 . 2]" 1
478 2 25 PHE QB 2 26 TYR H 5.000 . 5.000 3.474 2.921 3.624 . 0 0 "[ . 1 . 2]" 1
479 2 25 PHE HA 2 26 TYR H 2.700 . 2.700 2.203 2.178 2.268 . 0 0 "[ . 1 . 2]" 1
480 2 25 PHE QD 2 26 TYR H 6.500 . 6.500 4.490 3.536 4.778 . 0 0 "[ . 1 . 2]" 1
481 2 26 TYR H 2 27 THR H 5.000 . 5.000 4.480 4.221 4.604 . 0 0 "[ . 1 . 2]" 1
482 2 26 TYR QB 2 27 THR MG 7.000 . 7.000 4.945 4.728 5.144 . 0 0 "[ . 1 . 2]" 1
483 2 26 TYR QD 2 27 THR MG 7.500 . 7.500 4.702 4.012 5.473 . 0 0 "[ . 1 . 2]" 1
484 2 26 TYR QE 2 28 LYS HA 6.500 . 6.500 4.381 2.725 5.346 . 0 0 "[ . 1 . 2]" 1
485 2 25 PHE HA 2 27 THR H 6.000 . 6.000 5.998 5.800 6.073 0.073 17 0 "[ . 1 . 2]" 1
486 2 25 PHE QD 2 27 THR H 7.000 . 7.000 4.679 3.600 5.113 . 0 0 "[ . 1 . 2]" 1
487 2 26 TYR HA 2 27 THR H 2.700 . 2.700 2.204 2.186 2.235 . 0 0 "[ . 1 . 2]" 1
488 2 26 TYR QB 2 27 THR H 5.000 . 5.000 3.664 3.549 3.807 . 0 0 "[ . 1 . 2]" 1
489 2 26 TYR QD 2 27 THR H 6.000 . 6.000 3.412 3.017 3.795 . 0 0 "[ . 1 . 2]" 1
490 2 27 THR HA 2 28 LYS H 5.000 . 5.000 2.484 2.190 3.574 . 0 0 "[ . 1 . 2]" 1
491 2 27 THR MG 2 28 LYS H 5.000 . 5.000 3.604 1.789 4.159 0.011 18 0 "[ . 1 . 2]" 1
492 2 27 THR HB 2 28 LYS H 5.000 . 5.000 3.765 1.849 4.677 . 0 0 "[ . 1 . 2]" 1
493 2 28 LYS HA 2 29 PRO QD 6.500 . 6.500 2.245 1.843 3.439 . 0 0 "[ . 1 . 2]" 1
494 2 27 THR MG 2 29 PRO QD 7.000 . 7.000 4.071 2.644 4.910 . 0 0 "[ . 1 . 2]" 1
495 2 28 LYS QB 2 29 PRO QD 7.000 . 7.000 2.911 1.755 3.735 0.045 5 0 "[ . 1 . 2]" 1
496 2 28 LYS QG 2 30 THR H 5.500 . 5.500 4.097 2.313 4.870 . 0 0 "[ . 1 . 2]" 1
497 2 29 PRO HA 2 30 THR H 3.400 . 3.400 3.370 2.871 3.541 0.141 14 0 "[ . 1 . 2]" 1
498 2 29 PRO QB 2 30 THR H 4.300 . 4.300 3.137 1.808 3.696 . 0 0 "[ . 1 . 2]" 1
499 2 29 PRO QG 2 30 THR H 4.000 . 4.000 3.035 1.920 3.559 . 0 0 "[ . 1 . 2]" 1
500 1 3 VAL H 1 3 VAL HA 3.000 . 3.000 2.771 2.735 2.847 . 0 0 "[ . 1 . 2]" 1
501 1 3 VAL H 1 3 VAL HB 2.700 . 2.700 2.548 2.294 2.755 0.055 13 0 "[ . 1 . 2]" 1
502 1 3 VAL H 1 3 VAL MG1 4.300 . 4.300 3.740 3.709 3.765 . 0 0 "[ . 1 . 2]" 1
503 1 3 VAL H 1 3 VAL MG2 3.700 . 3.700 2.128 1.849 2.607 . 0 0 "[ . 1 . 2]" 1
504 1 3 VAL HA 1 3 VAL MG1 3.700 . 3.700 2.364 2.161 2.672 . 0 0 "[ . 1 . 2]" 1
505 1 3 VAL HA 1 3 VAL MG2 3.700 . 3.700 2.303 2.109 2.441 . 0 0 "[ . 1 . 2]" 1
506 1 4 GLU H 1 4 GLU HA 3.000 . 3.000 2.877 2.798 2.944 . 0 0 "[ . 1 . 2]" 1
507 1 4 GLU H 1 4 GLU QG 4.400 . 4.400 3.194 1.953 3.989 . 0 0 "[ . 1 . 2]" 1
508 1 4 GLU H 1 4 GLU QB 3.700 . 3.700 2.256 2.080 2.676 . 0 0 "[ . 1 . 2]" 1
509 1 5 GLN H 1 5 GLN HA 3.000 . 3.000 2.982 2.971 2.984 . 0 0 "[ . 1 . 2]" 1
510 1 5 GLN H 1 5 GLN QB 3.700 . 3.700 2.394 2.349 2.434 . 0 0 "[ . 1 . 2]" 1
511 1 5 GLN HA 1 5 GLN QG 3.700 . 3.700 2.202 1.951 2.456 . 0 0 "[ . 1 . 2]" 1
512 1 6 CYS H 1 6 CYS HB3 3.700 . 3.700 3.645 3.494 3.728 0.028 18 0 "[ . 1 . 2]" 1
513 1 7 CYS H 1 7 CYS HB3 3.700 . 3.700 2.923 2.575 3.147 . 0 0 "[ . 1 . 2]" 1
514 1 7 CYS H 1 7 CYS HB2 3.700 . 3.700 2.813 2.656 3.115 . 0 0 "[ . 1 . 2]" 1
515 1 8 THR H 1 8 THR HA 3.000 . 3.000 2.917 2.835 2.993 . 0 0 "[ . 1 . 2]" 1
516 1 8 THR H 1 8 THR HB 3.400 . 3.400 2.748 2.382 3.267 . 0 0 "[ . 1 . 2]" 1
517 1 8 THR H 1 8 THR MG 4.400 . 4.400 3.464 2.012 3.784 . 0 0 "[ . 1 . 2]" 1
518 1 8 THR HA 1 8 THR MG 3.700 . 3.700 2.356 1.959 3.188 . 0 0 "[ . 1 . 2]" 1
519 1 10 ILE H 1 10 ILE HB 2.700 . 2.700 2.487 2.374 2.714 0.014 3 0 "[ . 1 . 2]" 1
520 1 10 ILE H 1 10 ILE QG 4.300 . 4.300 3.329 2.807 3.614 . 0 0 "[ . 1 . 2]" 1
521 1 10 ILE H 1 10 ILE MG 4.400 . 4.400 3.776 3.735 3.849 . 0 0 "[ . 1 . 2]" 1
522 1 10 ILE HA 1 10 ILE MD 4.400 . 4.400 3.194 2.753 3.463 . 0 0 "[ . 1 . 2]" 1
523 1 13 LEU H 1 13 LEU HA 3.000 . 3.000 2.772 2.747 2.856 . 0 0 "[ . 1 . 2]" 1
524 1 13 LEU H 1 13 LEU MD1 5.000 . 5.000 3.909 3.736 4.099 . 0 0 "[ . 1 . 2]" 1
525 1 13 LEU HA 1 13 LEU MD2 4.700 . 4.700 3.865 3.686 3.932 . 0 0 "[ . 1 . 2]" 1
526 1 14 TYR H 1 14 TYR HA 3.000 . 3.000 2.853 2.815 2.927 . 0 0 "[ . 1 . 2]" 1
527 1 14 TYR H 1 14 TYR QB 3.700 . 3.700 2.162 2.107 2.270 . 0 0 "[ . 1 . 2]" 1
528 1 15 GLN H 1 15 GLN HA 3.000 . 3.000 2.881 2.855 2.897 . 0 0 "[ . 1 . 2]" 1
529 1 15 GLN H 1 15 GLN QG 4.300 . 4.300 2.722 2.060 3.925 . 0 0 "[ . 1 . 2]" 1
530 1 15 GLN H 1 15 GLN QB 3.700 . 3.700 2.298 2.097 2.487 . 0 0 "[ . 1 . 2]" 1
531 1 15 GLN HA 1 15 GLN QG 3.700 . 3.700 2.376 1.992 2.842 . 0 0 "[ . 1 . 2]" 1
532 1 16 LEU H 1 16 LEU HA 3.000 . 3.000 2.813 2.757 2.887 . 0 0 "[ . 1 . 2]" 1
533 1 16 LEU H 1 16 LEU QB 3.700 . 3.700 2.283 2.045 2.605 . 0 0 "[ . 1 . 2]" 1
534 1 16 LEU H 1 16 LEU MD1 4.400 . 4.400 3.534 2.164 3.728 . 0 0 "[ . 1 . 2]" 1
535 1 16 LEU H 1 16 LEU MD2 4.400 . 4.400 3.495 2.863 3.709 . 0 0 "[ . 1 . 2]" 1
536 1 16 LEU H 1 16 LEU HG 4.300 . 4.300 2.624 1.840 4.318 0.018 4 0 "[ . 1 . 2]" 1
537 1 16 LEU HA 1 16 LEU HG 3.400 . 3.400 2.863 2.543 3.508 0.108 1 0 "[ . 1 . 2]" 1
538 1 16 LEU HA 1 16 LEU MD1 4.300 . 4.300 3.506 1.912 3.709 . 0 0 "[ . 1 . 2]" 1
539 1 17 GLU H 1 17 GLU HA 3.000 . 3.000 2.807 2.751 2.878 . 0 0 "[ . 1 . 2]" 1
540 1 17 GLU H 1 17 GLU QG 4.400 . 4.400 3.623 2.449 4.025 . 0 0 "[ . 1 . 2]" 1
541 1 17 GLU H 1 17 GLU QB 3.700 . 3.700 2.237 2.111 2.381 . 0 0 "[ . 1 . 2]" 1
542 1 18 ASN H 1 18 ASN HA 3.000 . 3.000 2.885 2.839 2.945 . 0 0 "[ . 1 . 2]" 1
543 1 18 ASN H 1 18 ASN HB3 3.700 . 3.700 2.837 2.492 3.090 . 0 0 "[ . 1 . 2]" 1
544 1 18 ASN H 1 18 ASN HB2 3.700 . 3.700 2.345 2.144 2.643 . 0 0 "[ . 1 . 2]" 1
545 1 19 TYR H 1 19 TYR HA 3.000 . 3.000 2.958 2.919 2.984 . 0 0 "[ . 1 . 2]" 1
546 1 19 TYR H 1 19 TYR HB3 3.700 . 3.700 3.652 3.598 3.705 0.005 7 0 "[ . 1 . 2]" 1
547 1 19 TYR H 1 19 TYR HB2 3.700 . 3.700 2.430 2.320 2.509 . 0 0 "[ . 1 . 2]" 1
548 1 20 CYS H 1 20 CYS HA 3.000 . 3.000 2.857 2.805 2.966 . 0 0 "[ . 1 . 2]" 1
549 1 21 ASN H 1 21 ASN HA 3.000 . 3.000 2.930 2.844 2.992 . 0 0 "[ . 1 . 2]" 1
550 1 21 ASN H 1 21 ASN QB 3.700 . 3.700 2.644 2.087 3.379 . 0 0 "[ . 1 . 2]" 1
551 2 2 VAL HA 2 2 VAL HB 3.000 . 3.000 2.667 2.314 2.993 . 0 0 "[ . 1 . 2]" 1
552 2 2 VAL HA 2 2 VAL MG1 3.700 . 3.700 2.278 1.951 3.153 . 0 0 "[ . 1 . 2]" 1
553 2 2 VAL HA 2 2 VAL MG2 3.700 . 3.700 2.947 1.991 3.187 . 0 0 "[ . 1 . 2]" 1
554 2 3 ASN H 2 3 ASN HA 3.000 . 3.000 2.718 2.348 2.994 . 0 0 "[ . 1 . 2]" 1
555 2 4 GLN H 2 4 GLN HB3 3.700 . 3.700 3.247 2.792 3.364 . 0 0 "[ . 1 . 2]" 1
556 2 4 GLN H 2 4 GLN HB2 3.700 . 3.700 3.185 3.026 3.782 0.082 15 0 "[ . 1 . 2]" 1
557 2 6 LEU H 2 6 LEU MD2 5.000 . 5.000 3.754 2.621 4.117 . 0 0 "[ . 1 . 2]" 1
558 2 6 LEU HA 2 6 LEU HG 3.400 . 3.400 2.954 2.496 3.536 0.136 5 0 "[ . 1 . 2]" 1
559 2 6 LEU HA 2 6 LEU MD1 4.300 . 4.300 3.162 1.813 3.712 . 0 0 "[ . 1 . 2]" 1
560 2 6 LEU HA 2 6 LEU MD2 4.300 . 4.300 2.308 1.796 3.712 0.004 2 0 "[ . 1 . 2]" 1
561 2 7 CYS H 2 7 CYS HB3 4.300 . 4.300 3.706 3.520 3.975 . 0 0 "[ . 1 . 2]" 1
562 2 10 HIS H 2 10 HIS HA 3.000 . 3.000 2.853 2.840 2.866 . 0 0 "[ . 1 . 2]" 1
563 2 10 HIS H 2 10 HIS HB3 3.700 . 3.700 3.575 3.564 3.581 . 0 0 "[ . 1 . 2]" 1
564 2 10 HIS H 2 10 HIS HB2 3.700 . 3.700 2.953 2.887 3.021 . 0 0 "[ . 1 . 2]" 1
565 2 11 LEU H 2 11 LEU HA 3.000 . 3.000 2.832 2.799 2.870 . 0 0 "[ . 1 . 2]" 1
566 2 11 LEU H 2 11 LEU QB 3.700 . 3.700 2.181 2.122 2.256 . 0 0 "[ . 1 . 2]" 1
567 2 11 LEU H 2 11 LEU MD1 5.000 . 5.000 4.133 4.057 4.210 . 0 0 "[ . 1 . 2]" 1
568 2 11 LEU H 2 11 LEU MD2 5.000 . 5.000 3.297 3.051 3.536 . 0 0 "[ . 1 . 2]" 1
569 2 11 LEU HA 2 11 LEU HG 4.300 . 4.300 3.583 3.528 3.640 . 0 0 "[ . 1 . 2]" 1
570 2 11 LEU HA 2 11 LEU MD1 4.700 . 4.700 3.160 3.007 3.315 . 0 0 "[ . 1 . 2]" 1
571 2 11 LEU HA 2 11 LEU MD2 4.700 . 4.700 4.082 4.063 4.094 . 0 0 "[ . 1 . 2]" 1
572 2 12 VAL H 2 12 VAL HA 3.000 . 3.000 2.937 2.926 2.945 . 0 0 "[ . 1 . 2]" 1
573 2 12 VAL H 2 12 VAL HB 3.700 . 3.700 3.505 3.498 3.514 . 0 0 "[ . 1 . 2]" 1
574 2 12 VAL H 2 12 VAL MG1 3.900 . 3.900 3.192 3.164 3.220 . 0 0 "[ . 1 . 2]" 1
575 2 12 VAL H 2 12 VAL MG2 3.700 . 3.700 1.746 1.735 1.753 0.065 9 0 "[ . 1 . 2]" 1
576 2 12 VAL HA 2 12 VAL HB 2.700 . 2.700 2.734 2.725 2.739 0.039 3 0 "[ . 1 . 2]" 1
577 2 12 VAL HA 2 12 VAL MG1 3.700 . 3.700 2.089 1.994 2.147 . 0 0 "[ . 1 . 2]" 1
578 2 12 VAL HA 2 12 VAL MG2 3.700 . 3.700 3.087 3.081 3.097 . 0 0 "[ . 1 . 2]" 1
579 2 13 GLU H 2 13 GLU HA 3.000 . 3.000 2.804 2.792 2.814 . 0 0 "[ . 1 . 2]" 1
580 2 13 GLU H 2 13 GLU QG 4.400 . 4.400 2.619 2.371 3.091 . 0 0 "[ . 1 . 2]" 1
581 2 13 GLU H 2 13 GLU QB 3.700 . 3.700 2.330 2.162 2.448 . 0 0 "[ . 1 . 2]" 1
582 2 13 GLU HA 2 13 GLU QG 3.700 . 3.700 2.489 1.984 3.350 . 0 0 "[ . 1 . 2]" 1
583 2 14 ALA H 2 14 ALA HA 3.000 . 3.000 2.912 2.900 2.931 . 0 0 "[ . 1 . 2]" 1
584 2 15 LEU H 2 15 LEU HA 3.000 . 3.000 2.869 2.849 2.884 . 0 0 "[ . 1 . 2]" 1
585 2 15 LEU H 2 15 LEU MD1 5.000 . 5.000 3.672 3.486 3.876 . 0 0 "[ . 1 . 2]" 1
586 2 15 LEU H 2 15 LEU MD2 5.000 . 5.000 3.895 3.850 3.966 . 0 0 "[ . 1 . 2]" 1
587 2 15 LEU H 2 15 LEU HG 4.300 . 4.300 2.836 2.702 2.972 . 0 0 "[ . 1 . 2]" 1
588 2 15 LEU HA 2 15 LEU HG 2.700 . 2.700 2.579 2.504 2.658 . 0 0 "[ . 1 . 2]" 1
589 2 15 LEU HA 2 15 LEU MD1 4.300 . 4.300 3.731 3.702 3.749 . 0 0 "[ . 1 . 2]" 1
590 2 15 LEU HA 2 15 LEU MD2 4.400 . 4.400 1.880 1.814 2.025 . 0 0 "[ . 1 . 2]" 1
591 2 16 TYR H 2 16 TYR HA 3.000 . 3.000 2.765 2.744 2.813 . 0 0 "[ . 1 . 2]" 1
592 2 16 TYR H 2 16 TYR QB 3.700 . 3.700 2.038 2.024 2.068 . 0 0 "[ . 1 . 2]" 1
593 2 17 LEU H 2 17 LEU HA 3.000 . 3.000 2.935 2.875 2.959 . 0 0 "[ . 1 . 2]" 1
594 2 17 LEU H 2 17 LEU QB 3.700 . 3.700 2.240 2.082 2.341 . 0 0 "[ . 1 . 2]" 1
595 2 17 LEU H 2 17 LEU HG 4.300 . 4.300 4.346 4.290 4.437 0.137 14 0 "[ . 1 . 2]" 1
596 2 17 LEU HA 2 17 LEU HG 3.700 . 3.700 2.283 1.979 3.502 . 0 0 "[ . 1 . 2]" 1
597 2 17 LEU HA 2 17 LEU MD1 3.700 . 3.700 2.791 1.826 3.060 . 0 0 "[ . 1 . 2]" 1
598 2 17 LEU HA 2 17 LEU MD2 4.300 . 4.300 3.449 1.880 3.685 . 0 0 "[ . 1 . 2]" 1
599 2 18 VAL H 2 18 VAL HA 3.000 . 3.000 2.779 2.766 2.823 . 0 0 "[ . 1 . 2]" 1
600 2 18 VAL H 2 18 VAL HB 3.400 . 3.400 2.166 2.112 2.191 . 0 0 "[ . 1 . 2]" 1
601 2 18 VAL H 2 18 VAL MG1 3.700 . 3.700 2.925 2.828 3.043 . 0 0 "[ . 1 . 2]" 1
602 2 18 VAL H 2 18 VAL MG2 4.300 . 4.300 3.564 3.490 3.610 . 0 0 "[ . 1 . 2]" 1
603 2 18 VAL HA 2 18 VAL HB 2.700 . 2.700 2.696 2.673 2.718 0.018 14 0 "[ . 1 . 2]" 1
604 2 18 VAL HA 2 18 VAL MG1 3.700 . 3.700 3.138 3.127 3.149 . 0 0 "[ . 1 . 2]" 1
605 2 18 VAL HA 2 18 VAL MG2 3.700 . 3.700 2.090 1.972 2.195 . 0 0 "[ . 1 . 2]" 1
606 2 19 CYS H 2 19 CYS HA 3.000 . 3.000 2.948 2.917 2.987 . 0 0 "[ . 1 . 2]" 1
607 2 19 CYS H 2 19 CYS HB3 3.700 . 3.700 3.619 3.457 3.675 . 0 0 "[ . 1 . 2]" 1
608 2 19 CYS H 2 19 CYS HB2 3.700 . 3.700 2.409 2.247 2.517 . 0 0 "[ . 1 . 2]" 1
609 2 20 DAL H 2 20 DAL HA 3.000 . 3.000 2.900 2.845 2.960 . 0 0 "[ . 1 . 2]" 1
610 2 20 DAL H 2 20 DAL HB1 3.700 . 3.700 2.857 2.101 3.670 . 0 0 "[ . 1 . 2]" 1
611 2 20 DAL HA 2 20 DAL HB1 3.700 . 3.700 2.657 2.248 3.026 . 0 0 "[ . 1 . 2]" 1
612 2 21 GLU H 2 21 GLU HA 3.000 . 3.000 2.856 2.353 2.992 . 0 0 "[ . 1 . 2]" 1
613 2 21 GLU H 2 21 GLU QG 4.700 . 4.700 4.162 3.960 4.265 . 0 0 "[ . 1 . 2]" 1
614 2 22 ARG H 2 22 ARG HA 3.000 . 3.000 2.912 2.815 2.992 . 0 0 "[ . 1 . 2]" 1
615 2 22 ARG H 2 22 ARG QB 3.700 . 3.700 2.553 2.087 3.032 . 0 0 "[ . 1 . 2]" 1
616 2 22 ARG H 2 22 ARG QG 5.000 . 5.000 3.528 2.724 4.346 . 0 0 "[ . 1 . 2]" 1
617 2 22 ARG HA 2 22 ARG QD 5.000 . 5.000 2.881 1.846 3.905 . 0 0 "[ . 1 . 2]" 1
618 2 23 DAL H 2 23 DAL HA 3.000 . 3.000 2.980 2.920 2.995 . 0 0 "[ . 1 . 2]" 1
619 2 23 DAL H 2 23 DAL HB1 3.700 . 3.700 3.198 2.132 3.869 0.169 9 0 "[ . 1 . 2]" 1
620 2 23 DAL HA 2 23 DAL HB1 3.700 . 3.700 2.584 2.255 2.991 . 0 0 "[ . 1 . 2]" 1
621 2 24 PHE H 2 24 PHE HA 3.000 . 3.000 2.816 2.789 2.858 . 0 0 "[ . 1 . 2]" 1
622 2 25 PHE H 2 25 PHE HA 3.000 . 3.000 2.938 2.925 2.957 . 0 0 "[ . 1 . 2]" 1
623 2 25 PHE H 2 25 PHE HB3 4.300 . 4.300 3.380 3.223 3.557 . 0 0 "[ . 1 . 2]" 1
624 2 25 PHE H 2 25 PHE HB2 3.900 . 3.900 3.960 3.923 3.989 0.089 16 0 "[ . 1 . 2]" 1
625 2 26 TYR H 2 26 TYR QB 3.700 . 3.700 2.403 2.211 2.651 . 0 0 "[ . 1 . 2]" 1
626 2 27 THR H 2 27 THR HB 3.400 . 3.400 3.213 2.674 3.532 0.132 16 0 "[ . 1 . 2]" 1
627 2 27 THR H 2 27 THR MG 4.400 . 4.400 2.339 1.832 3.550 . 0 0 "[ . 1 . 2]" 1
628 2 27 THR HA 2 27 THR MG 3.700 . 3.700 2.847 1.929 3.189 . 0 0 "[ . 1 . 2]" 1
629 2 28 LYS H 2 28 LYS QB 3.700 . 3.700 2.662 2.246 3.090 . 0 0 "[ . 1 . 2]" 1
630 2 28 LYS H 2 28 LYS QG 5.000 . 5.000 3.599 1.783 4.239 0.017 11 0 "[ . 1 . 2]" 1
631 2 28 LYS HA 2 28 LYS QG 3.700 . 3.700 2.379 1.934 3.332 . 0 0 "[ . 1 . 2]" 1
632 2 30 THR H 2 30 THR HB 3.400 . 3.400 3.082 2.402 3.434 0.034 2 0 "[ . 1 . 2]" 1
633 2 30 THR H 2 30 THR MG 4.400 . 4.400 3.157 1.844 3.762 . 0 0 "[ . 1 . 2]" 1
634 2 30 THR HA 2 30 THR MG 3.700 . 3.700 2.575 1.911 3.191 . 0 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 34
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 67.387
_Distance_constraint_stats_list.Viol_max 0.066
_Distance_constraint_stats_list.Viol_rms 0.0122
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0231
_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 12 SER 0.177 0.026 5 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 1.052 0.062 12 0 "[ . 1 . 2]"
1 15 GLN 0.034 0.023 5 0 "[ . 1 . 2]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.875 0.062 12 0 "[ . 1 . 2]"
1 18 ASN 0.034 0.023 5 0 "[ . 1 . 2]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 CYS 0.030 0.018 8 0 "[ . 1 . 2]"
2 8 GLY 0.823 0.048 11 0 "[ . 1 . 2]"
2 9 SER 0.856 0.066 12 0 "[ . 1 . 2]"
2 10 HIS 0.065 0.020 6 0 "[ . 1 . 2]"
2 11 LEU 0.462 0.045 9 0 "[ . 1 . 2]"
2 12 VAL 1.552 0.066 12 0 "[ . 1 . 2]"
2 13 GLU 0.157 0.045 4 0 "[ . 1 . 2]"
2 14 ALA 0.035 0.020 6 0 "[ . 1 . 2]"
2 15 LEU 0.381 0.045 9 0 "[ . 1 . 2]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 LEU 0.157 0.045 4 0 "[ . 1 . 2]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 CYS 0.048 0.028 2 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 12 SER O 1 14 TYR H 2.600 . 2.600 2.604 2.526 2.626 0.026 5 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 14 TYR N 3.300 . 3.300 2.621 2.570 2.853 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 16 LEU H 2.600 . 2.600 2.075 1.887 2.321 . 0 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 16 LEU N 3.300 . 3.300 3.030 2.827 3.296 . 0 0 "[ . 1 . 2]" 2
5 1 13 LEU O 1 17 GLU H 2.600 . 2.600 2.045 1.725 2.591 . 0 0 "[ . 1 . 2]" 2
6 1 13 LEU O 1 17 GLU N 3.300 . 3.300 2.882 2.598 3.128 . 0 0 "[ . 1 . 2]" 2
7 1 14 TYR O 1 17 GLU H 2.600 . 2.600 2.629 2.489 2.662 0.062 12 0 "[ . 1 . 2]" 2
8 1 14 TYR O 1 17 GLU N 3.300 . 3.300 3.276 3.160 3.326 0.026 18 0 "[ . 1 . 2]" 2
9 1 15 GLN O 1 18 ASN H 2.600 . 2.600 1.926 1.564 2.400 . 0 0 "[ . 1 . 2]" 2
10 1 15 GLN O 1 18 ASN N 3.300 . 3.300 2.814 2.520 3.323 0.023 5 0 "[ . 1 . 2]" 2
11 1 16 LEU O 1 19 TYR H 2.600 . 2.600 1.761 1.467 2.108 . 0 0 "[ . 1 . 2]" 2
12 1 16 LEU O 1 19 TYR N 3.300 . 3.300 2.700 2.429 3.034 . 0 0 "[ . 1 . 2]" 2
13 2 7 CYS O 2 10 HIS H 2.600 . 2.600 2.484 2.356 2.618 0.018 8 0 "[ . 1 . 2]" 2
14 2 7 CYS O 2 10 HIS N 3.300 . 3.300 2.898 2.790 3.086 . 0 0 "[ . 1 . 2]" 2
15 2 8 GLY O 2 11 LEU H 2.600 . 2.600 2.572 2.417 2.634 0.034 9 0 "[ . 1 . 2]" 2
16 2 8 GLY O 2 11 LEU N 3.300 . 3.300 3.171 3.085 3.304 0.004 9 0 "[ . 1 . 2]" 2
17 2 9 SER O 2 12 VAL H 2.600 . 2.600 2.643 2.623 2.666 0.066 12 0 "[ . 1 . 2]" 2
18 2 9 SER O 2 12 VAL N 3.300 . 3.300 3.166 3.115 3.209 . 0 0 "[ . 1 . 2]" 2
19 2 8 GLY O 2 12 VAL H 2.600 . 2.600 2.596 2.572 2.626 0.026 8 0 "[ . 1 . 2]" 2
20 2 8 GLY O 2 12 VAL N 3.500 . 3.500 3.531 3.513 3.548 0.048 11 0 "[ . 1 . 2]" 2
21 2 9 SER O 2 13 GLU H 2.600 . 2.600 1.566 1.513 1.671 . 0 0 "[ . 1 . 2]" 2
22 2 9 SER O 2 13 GLU N 3.300 . 3.300 2.451 2.416 2.592 . 0 0 "[ . 1 . 2]" 2
23 2 10 HIS O 2 14 ALA H 2.600 . 2.600 2.492 2.333 2.620 0.020 6 0 "[ . 1 . 2]" 2
24 2 10 HIS O 2 14 ALA N 3.500 . 3.500 3.309 3.172 3.421 . 0 0 "[ . 1 . 2]" 2
25 2 11 LEU O 2 15 LEU H 2.600 . 2.600 2.569 2.464 2.619 0.019 1 0 "[ . 1 . 2]" 2
26 2 11 LEU O 2 15 LEU N 3.500 . 3.500 3.500 3.419 3.545 0.045 9 0 "[ . 1 . 2]" 2
27 2 12 VAL O 2 16 TYR H 2.600 . 2.600 1.433 1.387 1.507 . 0 0 "[ . 1 . 2]" 2
28 2 12 VAL O 2 16 TYR N 3.300 . 3.300 2.382 2.349 2.422 . 0 0 "[ . 1 . 2]" 2
29 2 13 GLU O 2 17 LEU H 2.600 . 2.600 2.513 2.240 2.623 0.023 7 0 "[ . 1 . 2]" 2
30 2 13 GLU O 2 17 LEU N 3.300 . 3.300 3.241 3.106 3.345 0.045 4 0 "[ . 1 . 2]" 2
31 2 14 ALA O 2 18 VAL H 2.600 . 2.600 1.934 1.772 2.023 . 0 0 "[ . 1 . 2]" 2
32 2 14 ALA O 2 18 VAL N 3.300 . 3.300 2.869 2.740 2.979 . 0 0 "[ . 1 . 2]" 2
33 2 15 LEU O 2 19 CYS H 2.600 . 2.600 2.165 2.013 2.408 . 0 0 "[ . 1 . 2]" 2
34 2 15 LEU O 2 19 CYS N 3.300 . 3.300 3.111 2.963 3.328 0.028 2 0 "[ . 1 . 2]" 2
stop_
save_
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