NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
529095 |
2lex   |
17732 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lex
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 970
_Distance_constraint_stats_list.Viol_count 1591
_Distance_constraint_stats_list.Viol_total 658.417
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0083
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0207
_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 16 LEU 0.188 0.016 12 0 "[ . 1 . 2]"
1 17 LEU 0.315 0.045 7 0 "[ . 1 . 2]"
1 18 ASP 0.797 0.150 6 0 "[ . 1 . 2]"
1 19 ASP 0.547 0.159 6 0 "[ . 1 . 2]"
1 20 GLY 0.522 0.143 6 0 "[ . 1 . 2]"
1 21 TYR 2.080 0.159 6 0 "[ . 1 . 2]"
1 22 ARG 0.796 0.062 13 0 "[ . 1 . 2]"
1 23 TRP 2.459 0.143 6 0 "[ . 1 . 2]"
1 24 ARG 0.773 0.081 18 0 "[ . 1 . 2]"
1 25 LYS 0.739 0.062 16 0 "[ . 1 . 2]"
1 26 TYR 1.245 0.063 19 0 "[ . 1 . 2]"
1 27 GLY 1.091 0.109 3 0 "[ . 1 . 2]"
1 28 GLN 1.027 0.109 3 0 "[ . 1 . 2]"
1 29 LYS 0.680 0.052 6 0 "[ . 1 . 2]"
1 30 VAL 0.212 0.045 6 0 "[ . 1 . 2]"
1 31 VAL 0.051 0.026 1 0 "[ . 1 . 2]"
1 32 LYS 0.028 0.025 4 0 "[ . 1 . 2]"
1 33 GLY 0.028 0.025 4 0 "[ . 1 . 2]"
1 34 ASN 0.195 0.045 6 0 "[ . 1 . 2]"
1 35 PRO 2.043 0.098 15 0 "[ . 1 . 2]"
1 36 TYR 2.062 0.098 15 0 "[ . 1 . 2]"
1 37 PRO 0.196 0.068 16 0 "[ . 1 . 2]"
1 38 ARG 0.052 0.018 4 0 "[ . 1 . 2]"
1 39 SER 0.072 0.020 15 0 "[ . 1 . 2]"
1 40 TYR 0.538 0.052 6 0 "[ . 1 . 2]"
1 41 TYR 1.759 0.109 2 0 "[ . 1 . 2]"
1 42 LYS 0.520 0.047 8 0 "[ . 1 . 2]"
1 43 CYS 0.156 0.022 4 0 "[ . 1 . 2]"
1 44 THR 0.952 0.081 18 0 "[ . 1 . 2]"
1 45 THR 2.426 0.073 7 0 "[ . 1 . 2]"
1 46 PRO 1.214 0.137 8 0 "[ . 1 . 2]"
1 47 GLY 0.955 0.137 8 0 "[ . 1 . 2]"
1 48 CYS 1.409 0.073 7 0 "[ . 1 . 2]"
1 49 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 VAL 1.658 0.057 1 0 "[ . 1 . 2]"
1 51 ARG 0.969 0.057 1 0 "[ . 1 . 2]"
1 52 LYS 1.896 0.109 2 0 "[ . 1 . 2]"
1 53 HIS 0.263 0.065 12 0 "[ . 1 . 2]"
1 54 VAL 0.825 0.055 12 0 "[ . 1 . 2]"
1 55 GLU 0.826 0.080 5 0 "[ . 1 . 2]"
1 56 ARG 0.560 0.080 5 0 "[ . 1 . 2]"
1 57 ALA 0.325 0.041 18 0 "[ . 1 . 2]"
1 58 ALA 0.439 0.066 4 0 "[ . 1 . 2]"
1 59 THR 0.030 0.021 5 0 "[ . 1 . 2]"
1 60 ASP 0.117 0.025 8 0 "[ . 1 . 2]"
1 61 PRO 0.022 0.011 11 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ALA 0.344 0.169 5 0 "[ . 1 . 2]"
1 64 VAL 0.396 0.169 5 0 "[ . 1 . 2]"
1 65 VAL 0.998 0.047 3 0 "[ . 1 . 2]"
1 66 THR 1.091 0.055 17 0 "[ . 1 . 2]"
1 67 THR 0.199 0.092 16 0 "[ . 1 . 2]"
1 68 TYR 0.583 0.092 16 0 "[ . 1 . 2]"
1 69 GLU 0.121 0.018 9 0 "[ . 1 . 2]"
1 70 GLY 0.020 0.020 19 0 "[ . 1 . 2]"
1 71 LYS 0.119 0.020 1 0 "[ . 1 . 2]"
1 72 HIS 0.295 0.046 6 0 "[ . 1 . 2]"
1 73 ASN 0.182 0.028 15 0 "[ . 1 . 2]"
1 74 HIS 1.755 0.099 2 0 "[ . 1 . 2]"
1 75 ASP 1.265 0.114 10 0 "[ . 1 . 2]"
1 76 LEU 2.267 0.114 10 0 "[ . 1 . 2]"
1 77 PRO 1.205 0.114 10 0 "[ . 1 . 2]"
1 78 ALA 0.115 0.037 8 0 "[ . 1 . 2]"
2 3 DC 0.370 0.051 12 0 "[ . 1 . 2]"
2 4 DC 0.332 0.027 18 0 "[ . 1 . 2]"
2 5 DT 0.462 0.058 6 0 "[ . 1 . 2]"
2 6 DT 1.417 0.057 20 0 "[ . 1 . 2]"
2 7 DT 0.372 0.029 14 0 "[ . 1 . 2]"
2 8 DG 0.702 0.047 12 0 "[ . 1 . 2]"
2 9 DA 0.966 0.080 12 0 "[ . 1 . 2]"
2 10 DC 0.576 0.039 4 0 "[ . 1 . 2]"
2 11 DC 0.555 0.039 4 0 "[ . 1 . 2]"
2 12 DA 0.583 0.070 17 0 "[ . 1 . 2]"
3 5 DT 0.285 0.035 4 0 "[ . 1 . 2]"
3 6 DG 1.506 0.116 15 0 "[ . 1 . 2]"
3 7 DG 1.657 0.116 15 0 "[ . 1 . 2]"
3 8 DT 1.084 0.045 19 0 "[ . 1 . 2]"
3 9 DC 0.983 0.053 19 0 "[ . 1 . 2]"
3 10 DA 0.728 0.103 16 0 "[ . 1 . 2]"
3 11 DA 0.353 0.026 10 0 "[ . 1 . 2]"
3 12 DA 0.804 0.068 10 0 "[ . 1 . 2]"
3 13 DG 0.230 0.022 19 0 "[ . 1 . 2]"
3 14 DG 0.194 0.017 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 2 3 DC H1' 2 3 DC H6 3.500 . 4.500 3.685 3.473 3.716 . 0 0 "[ . 1 . 2]" 1
2 2 3 DC H2' 2 3 DC H5 3.500 . 4.500 4.183 4.134 4.234 . 0 0 "[ . 1 . 2]" 1
3 2 3 DC H2' 2 3 DC H6 2.000 . 2.800 1.949 1.818 2.000 . 0 0 "[ . 1 . 2]" 1
4 2 3 DC H2'' 2 3 DC H6 2.500 . 3.500 3.453 2.674 3.551 0.051 12 0 "[ . 1 . 2]" 1
5 2 3 DC H3' 2 3 DC H6 3.500 . 4.500 3.442 2.584 4.213 . 0 0 "[ . 1 . 2]" 1
6 2 3 DC H1' 2 4 DC H5 5.000 2.500 6.000 5.004 4.391 5.439 . 0 0 "[ . 1 . 2]" 1
7 2 3 DC H1' 2 4 DC H6 3.500 . 4.500 4.195 3.470 4.509 0.009 18 0 "[ . 1 . 2]" 1
8 2 3 DC H2' 2 4 DC H5 3.500 . 4.500 2.944 2.570 4.122 . 0 0 "[ . 1 . 2]" 1
9 2 3 DC H2' 2 4 DC H6 3.500 . 4.500 3.101 2.422 4.501 0.001 13 0 "[ . 1 . 2]" 1
10 2 3 DC H2'' 2 4 DC H5 3.500 . 4.500 3.495 2.368 4.328 . 0 0 "[ . 1 . 2]" 1
11 2 3 DC H2'' 2 4 DC H6 3.500 . 4.500 2.389 1.997 2.938 0.003 17 0 "[ . 1 . 2]" 1
12 2 3 DC H3' 2 4 DC H5 5.000 2.500 6.000 4.818 4.431 5.927 . 0 0 "[ . 1 . 2]" 1
13 2 3 DC H3' 2 4 DC H6 5.000 2.500 6.000 4.514 4.185 5.452 . 0 0 "[ . 1 . 2]" 1
14 2 3 DC H5 2 4 DC H5 5.000 2.500 6.000 4.377 3.811 5.760 . 0 0 "[ . 1 . 2]" 1
15 2 3 DC H6 2 4 DC H5 5.000 2.500 6.000 3.519 3.144 4.444 . 0 0 "[ . 1 . 2]" 1
16 2 3 DC H6 2 4 DC H6 5.000 2.500 6.000 4.600 3.984 5.799 . 0 0 "[ . 1 . 2]" 1
17 2 3 DC H1' 3 14 DG H1 5.000 2.500 6.000 5.069 4.761 5.617 . 0 0 "[ . 1 . 2]" 1
18 2 3 DC H5 3 14 DG H1 5.000 2.500 6.000 5.239 4.983 5.361 . 0 0 "[ . 1 . 2]" 1
19 2 3 DC H41 3 14 DG H1 2.500 . 3.500 2.722 2.041 3.051 . 0 0 "[ . 1 . 2]" 1
20 2 3 DC H42 3 14 DG H1 3.500 . 4.500 4.245 3.679 4.517 0.017 2 0 "[ . 1 . 2]" 1
21 2 4 DC H1' 2 4 DC H6 3.500 . 4.500 3.719 3.691 3.727 . 0 0 "[ . 1 . 2]" 1
22 2 4 DC H2' 2 4 DC H5 5.000 2.500 6.000 4.435 4.226 4.697 . 0 0 "[ . 1 . 2]" 1
23 2 4 DC H2' 2 4 DC H6 3.500 . 4.500 2.421 2.032 2.935 . 0 0 "[ . 1 . 2]" 1
24 2 4 DC H2'' 2 4 DC H6 3.500 . 4.500 3.840 3.505 4.199 . 0 0 "[ . 1 . 2]" 1
25 2 4 DC H3' 2 4 DC H6 3.500 . 4.500 3.667 2.506 4.167 . 0 0 "[ . 1 . 2]" 1
26 2 4 DC H1' 2 5 DT H6 5.000 2.500 6.000 4.094 3.437 5.092 . 0 0 "[ . 1 . 2]" 1
27 2 4 DC H1' 2 5 DT M7 3.500 . 4.500 4.113 3.714 4.508 0.008 11 0 "[ . 1 . 2]" 1
28 2 4 DC H2' 2 5 DT H6 3.500 . 4.500 3.343 2.376 4.058 . 0 0 "[ . 1 . 2]" 1
29 2 4 DC H2' 2 5 DT M7 2.500 . 3.500 1.995 1.851 2.330 . 0 0 "[ . 1 . 2]" 1
30 2 4 DC H2'' 2 5 DT H6 3.500 . 4.500 2.318 2.011 2.805 . 0 0 "[ . 1 . 2]" 1
31 2 4 DC H2'' 2 5 DT M7 3.500 . 4.500 2.525 1.984 3.360 0.016 12 0 "[ . 1 . 2]" 1
32 2 4 DC H3' 2 5 DT H6 5.000 2.500 6.000 4.446 4.013 4.748 . 0 0 "[ . 1 . 2]" 1
33 2 4 DC H3' 2 5 DT M7 2.500 . 3.500 3.288 2.768 3.522 0.022 10 0 "[ . 1 . 2]" 1
34 2 4 DC H5 2 5 DT M7 3.500 . 4.500 4.146 3.486 4.514 0.014 12 0 "[ . 1 . 2]" 1
35 2 4 DC H6 2 5 DT H6 5.000 2.500 6.000 5.510 4.574 5.997 . 0 0 "[ . 1 . 2]" 1
36 2 4 DC H6 2 5 DT M7 3.500 . 4.500 3.223 2.734 3.585 . 0 0 "[ . 1 . 2]" 1
37 2 4 DC H5 3 13 DG H1 5.000 2.500 6.000 5.118 4.838 5.359 . 0 0 "[ . 1 . 2]" 1
38 2 4 DC H41 3 13 DG H1 2.500 . 3.500 2.436 1.963 2.879 . 0 0 "[ . 1 . 2]" 1
39 2 4 DC H42 3 13 DG H1 3.500 . 4.500 4.002 3.571 4.362 . 0 0 "[ . 1 . 2]" 1
40 1 24 ARG QB 2 4 DC H2' 2.500 . 3.500 3.262 2.510 3.512 0.012 18 0 "[ . 1 . 2]" 1
41 1 24 ARG QB 2 4 DC H2'' 5.000 2.500 6.000 5.481 4.315 6.027 0.027 18 0 "[ . 1 . 2]" 1
42 1 24 ARG QG 2 4 DC H2'' 3.500 . 4.500 3.990 2.891 4.527 0.027 13 0 "[ . 1 . 2]" 1
43 1 24 ARG HA 2 4 DC H3' 3.500 . 4.500 3.292 2.184 4.382 . 0 0 "[ . 1 . 2]" 1
44 1 24 ARG QB 2 4 DC H3' 3.500 . 4.500 3.231 1.997 3.854 0.003 18 0 "[ . 1 . 2]" 1
45 1 24 ARG QG 2 4 DC H6 5.000 2.500 6.000 4.640 3.527 5.830 . 0 0 "[ . 1 . 2]" 1
46 2 5 DT H1' 2 5 DT H6 3.500 . 4.500 3.702 3.692 3.715 . 0 0 "[ . 1 . 2]" 1
47 2 5 DT H2' 2 5 DT H6 2.500 . 3.500 2.045 1.890 2.447 . 0 0 "[ . 1 . 2]" 1
48 2 5 DT H2'' 2 5 DT H6 3.500 . 4.500 3.543 3.377 3.834 . 0 0 "[ . 1 . 2]" 1
49 2 5 DT H3' 2 5 DT H6 5.000 2.500 6.000 3.849 2.479 4.045 0.021 14 0 "[ . 1 . 2]" 1
50 2 5 DT Q5' 2 5 DT H6 5.000 2.500 6.000 3.421 3.161 4.098 . 0 0 "[ . 1 . 2]" 1
51 2 5 DT H1' 2 6 DT H6 5.000 2.500 6.000 4.444 3.610 4.883 . 0 0 "[ . 1 . 2]" 1
52 2 5 DT H1' 2 6 DT M7 3.500 . 4.500 4.040 3.323 4.282 . 0 0 "[ . 1 . 2]" 1
53 2 5 DT H2' 2 6 DT H6 3.500 . 4.500 3.279 2.511 4.098 . 0 0 "[ . 1 . 2]" 1
54 2 5 DT H2'' 2 6 DT H6 3.500 . 4.500 2.458 2.107 2.679 . 0 0 "[ . 1 . 2]" 1
55 2 5 DT H2'' 2 6 DT M7 3.500 . 4.500 2.762 2.089 3.247 . 0 0 "[ . 1 . 2]" 1
56 2 5 DT H3 2 6 DT H3 3.500 . 4.500 3.953 3.472 4.512 0.012 14 0 "[ . 1 . 2]" 1
57 2 5 DT H6 2 6 DT H6 5.000 2.500 6.000 4.887 4.357 5.689 . 0 0 "[ . 1 . 2]" 1
58 2 5 DT H6 2 6 DT M7 3.500 . 4.500 2.445 2.011 3.037 . 0 0 "[ . 1 . 2]" 1
59 2 5 DT M7 2 6 DT M7 3.500 . 4.500 2.524 2.006 3.480 . 0 0 "[ . 1 . 2]" 1
60 2 5 DT H3 3 11 DA H2 5.000 2.500 6.000 5.268 4.945 5.993 . 0 0 "[ . 1 . 2]" 1
61 2 5 DT H3 3 12 DA H2 2.500 . 3.500 2.864 2.409 3.233 . 0 0 "[ . 1 . 2]" 1
62 2 5 DT H3 3 13 DG H1 5.000 2.500 6.000 4.284 3.925 4.913 . 0 0 "[ . 1 . 2]" 1
63 1 24 ARG QG 2 5 DT H6 5.000 2.500 6.000 3.992 3.158 4.779 . 0 0 "[ . 1 . 2]" 1
64 1 24 ARG HA 2 5 DT M7 3.500 . 4.500 3.701 3.408 4.008 . 0 0 "[ . 1 . 2]" 1
65 1 24 ARG HE 2 5 DT M7 3.500 . 4.500 3.316 2.001 4.509 0.009 2 0 "[ . 1 . 2]" 1
66 1 24 ARG HD3 2 5 DT M7 3.500 . 4.500 2.916 2.043 4.114 . 0 0 "[ . 1 . 2]" 1
67 1 24 ARG HD2 2 5 DT M7 3.500 . 4.500 3.057 1.969 4.141 0.031 18 0 "[ . 1 . 2]" 1
68 1 24 ARG QG 2 5 DT M7 2.000 . 2.800 1.981 1.748 2.796 . 0 0 "[ . 1 . 2]" 1
69 1 25 LYS QB 2 5 DT H2'' 5.000 2.500 6.000 4.723 3.509 6.020 0.020 14 0 "[ . 1 . 2]" 1
70 1 25 LYS QB 2 5 DT H3' 3.500 . 4.500 3.807 2.869 4.558 0.058 6 0 "[ . 1 . 2]" 1
71 1 25 LYS QD 2 5 DT H3' 5.000 2.500 6.000 3.724 2.481 5.556 0.019 6 0 "[ . 1 . 2]" 1
72 1 25 LYS QE 2 5 DT H3' 3.500 . 4.500 3.585 1.983 4.502 0.017 6 0 "[ . 1 . 2]" 1
73 1 25 LYS HB3 2 5 DT H6 5.000 2.500 6.000 4.364 3.516 5.990 . 0 0 "[ . 1 . 2]" 1
74 1 25 LYS HB2 2 5 DT H6 5.000 2.500 6.000 5.474 4.423 6.027 0.027 4 0 "[ . 1 . 2]" 1
75 1 25 LYS H 2 5 DT M7 3.500 . 4.500 3.807 2.962 4.510 0.010 1 0 "[ . 1 . 2]" 1
76 2 6 DT H1' 2 6 DT H6 5.000 2.500 6.000 3.674 3.640 3.706 . 0 0 "[ . 1 . 2]" 1
77 2 6 DT H2' 2 6 DT H6 3.500 . 4.500 1.984 1.960 2.035 0.040 10 0 "[ . 1 . 2]" 1
78 2 6 DT H2'' 2 6 DT H6 2.500 . 3.500 3.525 3.430 3.557 0.057 20 0 "[ . 1 . 2]" 1
79 2 6 DT H3' 2 6 DT H6 3.500 . 4.500 2.934 2.153 3.975 . 0 0 "[ . 1 . 2]" 1
80 2 6 DT H1' 2 7 DT H4' 5.000 2.500 6.000 4.660 4.026 5.196 . 0 0 "[ . 1 . 2]" 1
81 2 6 DT H1' 2 7 DT H6 5.000 2.500 6.000 4.375 3.648 5.013 . 0 0 "[ . 1 . 2]" 1
82 2 6 DT H1' 2 7 DT M7 5.000 2.500 6.000 4.651 4.058 5.099 . 0 0 "[ . 1 . 2]" 1
83 2 6 DT H2' 2 7 DT H6 3.500 . 4.500 2.777 2.543 3.240 . 0 0 "[ . 1 . 2]" 1
84 2 6 DT H2' 2 7 DT M7 2.000 . 2.800 2.249 1.906 2.725 . 0 0 "[ . 1 . 2]" 1
85 2 6 DT H2'' 2 7 DT H6 3.500 . 4.500 2.482 1.988 3.207 0.012 14 0 "[ . 1 . 2]" 1
86 2 6 DT H2'' 2 7 DT M7 3.500 . 4.500 3.278 2.326 3.991 . 0 0 "[ . 1 . 2]" 1
87 2 6 DT H3' 2 7 DT H6 5.000 2.500 6.000 4.445 4.241 4.577 . 0 0 "[ . 1 . 2]" 1
88 2 6 DT H3' 2 7 DT M7 3.500 . 4.500 3.412 3.096 3.647 . 0 0 "[ . 1 . 2]" 1
89 2 6 DT H6 2 7 DT H6 3.500 . 4.500 4.455 4.303 4.529 0.029 14 0 "[ . 1 . 2]" 1
90 2 6 DT H6 2 7 DT M7 3.500 . 4.500 2.700 2.147 3.103 . 0 0 "[ . 1 . 2]" 1
91 2 6 DT M7 2 7 DT H3 5.000 2.500 6.000 4.212 3.901 4.575 . 0 0 "[ . 1 . 2]" 1
92 2 6 DT M7 2 7 DT M7 2.500 . 3.500 2.608 2.181 3.000 . 0 0 "[ . 1 . 2]" 1
93 2 6 DT H3 3 11 DA H2 2.500 . 3.500 2.764 2.518 3.146 . 0 0 "[ . 1 . 2]" 1
94 2 6 DT H3 3 12 DA H2 3.500 . 4.500 4.395 3.763 4.526 0.026 13 0 "[ . 1 . 2]" 1
95 1 24 ARG QD 2 6 DT M7 3.500 . 4.500 4.079 2.912 4.532 0.032 6 0 "[ . 1 . 2]" 1
96 1 24 ARG HE 2 6 DT M7 5.000 2.500 6.000 5.074 3.203 6.011 0.011 10 0 "[ . 1 . 2]" 1
97 1 25 LYS H 2 6 DT M7 5.000 2.500 6.000 4.242 3.598 5.322 . 0 0 "[ . 1 . 2]" 1
98 1 26 TYR HA 2 6 DT M7 3.500 . 4.500 2.870 2.456 3.496 . 0 0 "[ . 1 . 2]" 1
99 1 26 TYR H 2 6 DT M7 5.000 2.500 6.000 4.462 4.099 4.956 . 0 0 "[ . 1 . 2]" 1
100 1 27 GLY H 2 6 DT M7 5.000 2.500 6.000 3.939 3.301 4.910 . 0 0 "[ . 1 . 2]" 1
101 2 7 DT H1' 2 7 DT H3 5.000 2.500 6.000 4.453 4.447 4.465 . 0 0 "[ . 1 . 2]" 1
102 2 7 DT H1' 2 7 DT H6 3.500 . 4.500 3.710 3.688 3.718 . 0 0 "[ . 1 . 2]" 1
103 2 7 DT H1' 2 7 DT M7 5.000 2.500 6.000 5.177 5.159 5.182 . 0 0 "[ . 1 . 2]" 1
104 2 7 DT H2' 2 7 DT H6 2.500 . 3.500 2.304 2.103 2.643 . 0 0 "[ . 1 . 2]" 1
105 2 7 DT H2'' 2 7 DT H6 3.500 . 4.500 3.754 3.575 4.014 . 0 0 "[ . 1 . 2]" 1
106 2 7 DT H3' 2 7 DT H6 3.500 . 4.500 4.065 3.973 4.242 . 0 0 "[ . 1 . 2]" 1
107 2 7 DT H1' 2 8 DG H8 5.000 2.500 6.000 4.512 3.984 5.022 . 0 0 "[ . 1 . 2]" 1
108 2 7 DT H2' 2 8 DG H8 3.500 . 4.500 3.783 3.030 3.955 . 0 0 "[ . 1 . 2]" 1
109 2 7 DT H2'' 2 8 DG H8 3.500 . 4.500 2.471 2.301 2.729 . 0 0 "[ . 1 . 2]" 1
110 2 7 DT H3 2 8 DG H1 3.500 . 4.500 4.191 3.985 4.505 0.005 14 0 "[ . 1 . 2]" 1
111 2 7 DT H3' 2 8 DG H8 5.000 2.500 6.000 4.152 3.562 4.447 . 0 0 "[ . 1 . 2]" 1
112 2 7 DT H6 2 8 DG H8 5.000 2.500 6.000 5.948 5.612 6.023 0.023 12 0 "[ . 1 . 2]" 1
113 2 7 DT H3 3 10 DA H2 2.500 . 3.500 2.911 2.408 3.506 0.006 15 0 "[ . 1 . 2]" 1
114 1 27 GLY QA 2 7 DT M7 5.000 2.500 6.000 3.115 2.654 3.920 . 0 0 "[ . 1 . 2]" 1
115 1 27 GLY HA3 2 7 DT M7 5.000 2.500 6.000 4.047 3.667 4.718 . 0 0 "[ . 1 . 2]" 1
116 1 27 GLY HA2 2 7 DT M7 5.000 2.500 6.000 3.250 2.724 4.247 . 0 0 "[ . 1 . 2]" 1
117 1 27 GLY H 2 7 DT M7 3.500 . 4.500 2.502 1.997 3.071 0.003 8 0 "[ . 1 . 2]" 1
118 1 28 GLN QB 2 7 DT M7 3.500 . 4.500 2.346 1.984 3.159 0.016 20 0 "[ . 1 . 2]" 1
119 1 28 GLN H 2 7 DT M7 3.500 . 4.500 3.279 1.987 4.513 0.013 15 0 "[ . 1 . 2]" 1
120 2 8 DG H1' 2 8 DG H8 3.500 . 4.500 3.836 3.800 3.855 . 0 0 "[ . 1 . 2]" 1
121 2 8 DG H2' 2 8 DG H8 2.000 . 2.800 2.055 1.986 2.141 . 0 0 "[ . 1 . 2]" 1
122 2 8 DG H2'' 2 8 DG H8 2.500 . 3.500 3.481 3.275 3.547 0.047 12 0 "[ . 1 . 2]" 1
123 2 8 DG H3' 2 8 DG H8 3.500 . 4.500 4.202 4.110 4.303 . 0 0 "[ . 1 . 2]" 1
124 2 8 DG H1 2 9 DA H2 3.500 . 4.500 4.457 4.287 4.526 0.026 14 0 "[ . 1 . 2]" 1
125 2 8 DG H1' 2 9 DA H8 3.500 . 4.500 3.818 3.372 4.505 0.005 10 0 "[ . 1 . 2]" 1
126 2 8 DG H2'' 2 9 DA H8 2.500 . 3.500 2.536 2.186 3.322 . 0 0 "[ . 1 . 2]" 1
127 2 8 DG H3' 2 9 DA H8 5.000 2.500 6.000 4.944 4.650 5.836 . 0 0 "[ . 1 . 2]" 1
128 2 8 DG H8 2 9 DA H8 5.000 2.500 6.000 5.458 5.140 5.793 . 0 0 "[ . 1 . 2]" 1
129 2 8 DG H1 3 8 DT H3 5.000 2.500 6.000 4.168 3.829 5.066 . 0 0 "[ . 1 . 2]" 1
130 2 8 DG H1 3 9 DC H5 5.000 2.500 6.000 5.118 4.831 5.454 . 0 0 "[ . 1 . 2]" 1
131 2 8 DG H1 3 9 DC H41 2.500 . 3.500 2.221 1.826 2.853 . 0 0 "[ . 1 . 2]" 1
132 2 8 DG H1 3 9 DC H42 5.000 2.500 6.000 3.852 3.473 4.415 . 0 0 "[ . 1 . 2]" 1
133 2 8 DG H1 3 10 DA H2 3.500 . 4.500 4.499 4.421 4.525 0.025 14 0 "[ . 1 . 2]" 1
134 2 9 DA H1' 2 9 DA H8 3.500 . 4.500 3.850 3.836 3.861 . 0 0 "[ . 1 . 2]" 1
135 2 9 DA H2' 2 9 DA H8 2.500 . 3.500 2.100 2.041 2.161 . 0 0 "[ . 1 . 2]" 1
136 2 9 DA H2'' 2 9 DA H8 2.500 . 3.500 3.538 3.512 3.580 0.080 12 0 "[ . 1 . 2]" 1
137 2 9 DA H3' 2 9 DA H8 3.500 . 4.500 4.213 4.082 4.276 . 0 0 "[ . 1 . 2]" 1
138 2 9 DA H1' 2 10 DC H5 5.000 2.500 6.000 3.739 3.436 4.184 . 0 0 "[ . 1 . 2]" 1
139 2 9 DA H1' 2 10 DC H6 3.500 . 4.500 3.622 3.231 4.024 . 0 0 "[ . 1 . 2]" 1
140 2 9 DA H2' 2 10 DC H6 3.500 . 4.500 4.242 3.993 4.359 . 0 0 "[ . 1 . 2]" 1
141 2 9 DA H2'' 2 10 DC H6 3.500 . 4.500 2.536 2.282 2.712 . 0 0 "[ . 1 . 2]" 1
142 2 9 DA H3' 2 10 DC H6 5.000 2.500 6.000 4.797 4.625 5.157 . 0 0 "[ . 1 . 2]" 1
143 2 9 DA H8 2 10 DC H5 5.000 2.500 6.000 4.036 3.645 4.309 . 0 0 "[ . 1 . 2]" 1
144 2 9 DA H8 2 10 DC H6 5.000 2.500 6.000 5.773 5.467 5.984 . 0 0 "[ . 1 . 2]" 1
145 2 9 DA H2 3 7 DG H1 3.500 . 4.500 4.438 4.130 4.528 0.028 1 0 "[ . 1 . 2]" 1
146 2 9 DA H2 3 8 DT H3 2.500 . 3.500 2.701 2.445 3.088 . 0 0 "[ . 1 . 2]" 1
147 2 10 DC H1' 2 10 DC H6 3.500 . 4.500 3.710 3.705 3.716 . 0 0 "[ . 1 . 2]" 1
148 2 10 DC H2' 2 10 DC H6 2.500 . 3.500 1.976 1.953 2.006 . 0 0 "[ . 1 . 2]" 1
149 2 10 DC H2'' 2 10 DC H6 2.500 . 3.500 3.502 3.467 3.517 0.017 8 0 "[ . 1 . 2]" 1
150 2 10 DC H3' 2 10 DC H6 3.500 . 4.500 3.852 3.767 3.955 . 0 0 "[ . 1 . 2]" 1
151 2 10 DC H1' 2 11 DC H5 5.000 2.500 6.000 4.527 3.586 5.321 . 0 0 "[ . 1 . 2]" 1
152 2 10 DC H2' 2 11 DC H5 3.500 . 4.500 2.748 2.352 3.169 . 0 0 "[ . 1 . 2]" 1
153 2 10 DC H2' 2 11 DC H6 2.500 . 3.500 3.509 3.355 3.539 0.039 4 0 "[ . 1 . 2]" 1
154 2 10 DC H2'' 2 11 DC H5 3.500 . 4.500 2.839 2.187 3.575 . 0 0 "[ . 1 . 2]" 1
155 2 10 DC H2'' 2 11 DC H6 2.500 . 3.500 2.332 1.952 2.813 . 0 0 "[ . 1 . 2]" 1
156 2 10 DC H3' 2 11 DC H5 5.000 2.500 6.000 4.651 4.284 5.180 . 0 0 "[ . 1 . 2]" 1
157 2 10 DC H1' 3 6 DG H1 5.000 2.500 6.000 5.860 5.411 6.019 0.019 9 0 "[ . 1 . 2]" 1
158 2 10 DC H41 3 6 DG H1 5.000 2.500 6.000 4.215 3.989 4.489 . 0 0 "[ . 1 . 2]" 1
159 2 10 DC H5 3 7 DG H1 5.000 2.500 6.000 4.844 4.775 4.895 . 0 0 "[ . 1 . 2]" 1
160 2 10 DC H41 3 7 DG H1 2.500 . 3.500 1.812 1.771 1.843 . 0 0 "[ . 1 . 2]" 1
161 2 10 DC H42 3 7 DG H1 3.500 . 4.500 3.463 3.428 3.502 . 0 0 "[ . 1 . 2]" 1
162 2 11 DC H1' 2 11 DC H6 3.500 . 4.500 3.704 3.672 3.725 . 0 0 "[ . 1 . 2]" 1
163 2 11 DC H2' 2 11 DC H5 5.000 2.500 6.000 4.215 4.144 4.298 . 0 0 "[ . 1 . 2]" 1
164 2 11 DC H2' 2 11 DC H6 2.500 . 3.500 1.921 1.778 2.053 . 0 0 "[ . 1 . 2]" 1
165 2 11 DC H2'' 2 11 DC H6 2.500 . 3.500 3.384 3.173 3.527 0.027 9 0 "[ . 1 . 2]" 1
166 2 11 DC H3' 2 11 DC H6 3.500 . 4.500 3.852 3.084 4.070 . 0 0 "[ . 1 . 2]" 1
167 2 11 DC H1' 2 12 DA H8 3.500 . 4.500 4.049 3.348 4.513 0.013 14 0 "[ . 1 . 2]" 1
168 2 11 DC H2' 2 12 DA H8 5.000 2.500 6.000 3.451 2.626 3.932 . 0 0 "[ . 1 . 2]" 1
169 2 11 DC H2'' 2 12 DA H8 3.500 . 4.500 2.280 1.998 2.585 0.002 12 0 "[ . 1 . 2]" 1
170 2 11 DC H3' 2 12 DA H8 5.000 2.500 6.000 4.542 4.261 5.003 . 0 0 "[ . 1 . 2]" 1
171 2 11 DC H6 2 12 DA H8 5.000 2.500 6.000 4.817 4.229 5.258 . 0 0 "[ . 1 . 2]" 1
172 2 11 DC H41 3 5 DT H3 5.000 2.500 6.000 3.765 3.363 4.283 . 0 0 "[ . 1 . 2]" 1
173 2 11 DC H41 3 6 DG H1 2.500 . 3.500 1.791 1.759 1.825 . 0 0 "[ . 1 . 2]" 1
174 2 11 DC H42 3 6 DG H1 3.500 . 4.500 3.452 3.422 3.483 . 0 0 "[ . 1 . 2]" 1
175 2 11 DC H41 3 7 DG H1 3.500 . 4.500 4.210 3.754 4.523 0.023 1 0 "[ . 1 . 2]" 1
176 2 12 DA H1' 2 12 DA H8 3.500 . 4.500 3.846 3.825 3.863 . 0 0 "[ . 1 . 2]" 1
177 2 12 DA H2' 2 12 DA H8 2.500 . 3.500 2.084 2.024 2.150 . 0 0 "[ . 1 . 2]" 1
178 2 12 DA H2'' 2 12 DA H8 2.500 . 3.500 3.494 3.398 3.570 0.070 17 0 "[ . 1 . 2]" 1
179 2 12 DA H3' 2 12 DA H8 3.500 . 4.500 4.243 4.121 4.331 . 0 0 "[ . 1 . 2]" 1
180 2 12 DA H2 3 5 DT H3 2.500 . 3.500 2.587 2.351 3.033 . 0 0 "[ . 1 . 2]" 1
181 2 12 DA H2 3 6 DG H1 3.500 . 4.500 4.506 4.421 4.535 0.035 13 0 "[ . 1 . 2]" 1
182 3 5 DT H1' 3 5 DT H6 3.500 . 4.500 3.681 3.521 3.706 . 0 0 "[ . 1 . 2]" 1
183 3 5 DT H1' 3 5 DT M7 5.000 2.500 6.000 5.158 5.042 5.178 . 0 0 "[ . 1 . 2]" 1
184 3 5 DT H2' 3 5 DT H6 2.500 . 3.500 1.935 1.727 2.051 . 0 0 "[ . 1 . 2]" 1
185 3 5 DT H2'' 3 5 DT H6 2.500 . 3.500 3.403 2.752 3.535 0.035 4 0 "[ . 1 . 2]" 1
186 3 5 DT H2'' 3 5 DT M7 5.000 2.500 6.000 4.980 4.554 5.201 . 0 0 "[ . 1 . 2]" 1
187 3 5 DT H3' 3 5 DT H6 3.500 . 4.500 3.772 2.687 4.146 . 0 0 "[ . 1 . 2]" 1
188 3 5 DT H4' 3 5 DT H6 5.000 2.500 6.000 4.678 4.468 5.212 . 0 0 "[ . 1 . 2]" 1
189 3 5 DT H1' 3 6 DG H8 3.500 . 4.500 4.240 3.659 4.523 0.023 14 0 "[ . 1 . 2]" 1
190 3 5 DT H2' 3 6 DG H8 3.500 . 4.500 3.792 2.804 4.496 . 0 0 "[ . 1 . 2]" 1
191 3 5 DT H2'' 3 6 DG H8 3.500 . 4.500 2.508 1.988 3.035 0.012 12 0 "[ . 1 . 2]" 1
192 3 5 DT H3 3 6 DG H1 5.000 2.500 6.000 3.589 3.319 4.200 . 0 0 "[ . 1 . 2]" 1
193 3 5 DT H3' 3 6 DG H8 5.000 2.500 6.000 4.670 4.229 5.510 . 0 0 "[ . 1 . 2]" 1
194 3 5 DT H6 3 6 DG H8 5.000 2.500 6.000 5.299 4.579 6.012 0.012 20 0 "[ . 1 . 2]" 1
195 3 6 DG H1' 3 6 DG H8 3.500 . 4.500 3.848 3.772 3.878 . 0 0 "[ . 1 . 2]" 1
196 3 6 DG Q2' 3 6 DG H8 2.000 . 2.800 2.471 1.941 2.859 0.059 6 0 "[ . 1 . 2]" 1
197 3 6 DG H3' 3 6 DG H8 3.500 . 4.500 2.829 1.996 4.231 0.004 15 0 "[ . 1 . 2]" 1
198 3 6 DG H1 3 7 DG H1 5.000 2.500 6.000 3.847 3.510 4.090 . 0 0 "[ . 1 . 2]" 1
199 3 6 DG H1' 3 7 DG H8 3.500 . 4.500 4.469 4.089 4.616 0.116 15 0 "[ . 1 . 2]" 1
200 3 6 DG Q2' 3 7 DG H8 3.500 . 4.500 2.169 1.968 2.790 0.032 15 0 "[ . 1 . 2]" 1
201 3 6 DG H8 3 7 DG H8 5.000 2.500 6.000 4.368 3.600 5.036 . 0 0 "[ . 1 . 2]" 1
202 1 29 LYS QE 3 6 DG H8 3.500 . 4.500 3.173 1.999 4.341 0.001 11 0 "[ . 1 . 2]" 1
203 3 7 DG H1' 3 7 DG H8 3.500 . 4.500 3.866 3.774 3.881 . 0 0 "[ . 1 . 2]" 1
204 3 7 DG H2' 3 7 DG H8 3.500 . 4.500 2.400 1.978 2.686 0.022 10 0 "[ . 1 . 2]" 1
205 3 7 DG H2'' 3 7 DG H8 5.000 2.500 6.000 3.835 3.186 4.084 . 0 0 "[ . 1 . 2]" 1
206 3 7 DG H3' 3 7 DG H8 5.000 2.500 6.000 4.188 3.080 4.399 . 0 0 "[ . 1 . 2]" 1
207 3 7 DG H1 3 8 DT H3 5.000 2.500 6.000 4.521 4.096 4.998 . 0 0 "[ . 1 . 2]" 1
208 3 7 DG H1' 3 8 DT H6 5.000 2.500 6.000 4.408 3.765 4.837 . 0 0 "[ . 1 . 2]" 1
209 3 7 DG H1' 3 8 DT M7 5.000 2.500 6.000 4.197 3.866 4.495 . 0 0 "[ . 1 . 2]" 1
210 3 7 DG H2' 3 8 DT H6 5.000 2.500 6.000 3.623 2.783 4.611 . 0 0 "[ . 1 . 2]" 1
211 3 7 DG H2' 3 8 DT M7 3.500 . 4.500 2.161 1.988 3.239 0.012 20 0 "[ . 1 . 2]" 1
212 3 7 DG H2'' 3 8 DT H6 3.500 . 4.500 2.468 2.097 3.040 . 0 0 "[ . 1 . 2]" 1
213 3 7 DG H2'' 3 8 DT M7 5.000 2.500 6.000 2.567 2.455 3.380 0.045 19 0 "[ . 1 . 2]" 1
214 3 7 DG H3' 3 8 DT H6 5.000 2.500 6.000 4.525 4.133 5.604 . 0 0 "[ . 1 . 2]" 1
215 3 7 DG H8 3 8 DT H6 5.000 2.500 6.000 5.624 4.936 6.000 0.000 7 0 "[ . 1 . 2]" 1
216 3 7 DG H8 3 8 DT M7 3.500 . 4.500 3.134 2.601 3.630 . 0 0 "[ . 1 . 2]" 1
217 1 26 TYR QE 3 7 DG H1' 5.000 2.500 6.000 5.892 5.519 6.063 0.063 19 0 "[ . 1 . 2]" 1
218 1 26 TYR QE 3 7 DG H2'' 5.000 2.500 6.000 3.694 3.256 4.119 . 0 0 "[ . 1 . 2]" 1
219 1 29 LYS QE 3 7 DG H8 2.500 . 3.500 3.354 2.794 3.512 0.012 1 0 "[ . 1 . 2]" 1
220 1 40 TYR QE 3 7 DG H2' 5.000 2.500 6.000 3.884 2.835 4.820 . 0 0 "[ . 1 . 2]" 1
221 1 40 TYR QE 3 7 DG H2'' 5.000 2.500 6.000 5.066 3.743 6.006 0.006 8 0 "[ . 1 . 2]" 1
222 1 40 TYR QD 3 7 DG H3' 5.000 2.500 6.000 4.417 3.383 5.511 . 0 0 "[ . 1 . 2]" 1
223 1 40 TYR QE 3 7 DG H3' 3.500 . 4.500 3.950 2.201 4.522 0.022 9 0 "[ . 1 . 2]" 1
224 1 40 TYR QE 3 7 DG H8 5.000 2.500 6.000 4.164 3.454 4.790 . 0 0 "[ . 1 . 2]" 1
225 3 8 DT H1' 3 8 DT H6 5.000 2.500 6.000 3.709 3.701 3.715 . 0 0 "[ . 1 . 2]" 1
226 3 8 DT H2' 3 8 DT H6 3.500 . 4.500 2.538 1.984 2.903 0.016 5 0 "[ . 1 . 2]" 1
227 3 8 DT H2' 3 8 DT M7 5.000 2.500 6.000 4.094 3.768 4.333 . 0 0 "[ . 1 . 2]" 1
228 3 8 DT H2'' 3 8 DT H6 3.500 . 4.500 3.894 3.482 4.093 . 0 0 "[ . 1 . 2]" 1
229 3 8 DT H3' 3 8 DT H6 5.000 2.500 6.000 2.683 2.479 3.775 0.021 4 0 "[ . 1 . 2]" 1
230 3 8 DT Q5' 3 8 DT H6 5.000 2.500 6.000 3.955 3.700 4.261 . 0 0 "[ . 1 . 2]" 1
231 3 8 DT H1' 3 9 DC H6 3.500 . 4.500 4.475 3.887 4.526 0.026 8 0 "[ . 1 . 2]" 1
232 3 8 DT H2' 3 9 DC H5 5.000 2.500 6.000 2.509 2.458 2.693 0.042 19 0 "[ . 1 . 2]" 1
233 3 8 DT H2' 3 9 DC H6 3.500 . 4.500 2.867 2.307 3.881 . 0 0 "[ . 1 . 2]" 1
234 3 8 DT H2'' 3 9 DC H5 3.500 . 4.500 3.503 2.198 4.015 . 0 0 "[ . 1 . 2]" 1
235 3 8 DT H2'' 3 9 DC H6 2.500 . 3.500 2.535 2.289 2.708 . 0 0 "[ . 1 . 2]" 1
236 3 8 DT H3 3 9 DC H41 5.000 2.500 6.000 4.147 3.760 4.702 . 0 0 "[ . 1 . 2]" 1
237 3 8 DT H6 3 9 DC H5 5.000 2.500 6.000 4.190 3.787 5.025 . 0 0 "[ . 1 . 2]" 1
238 1 26 TYR QD 3 8 DT H1' 5.000 2.500 6.000 5.667 5.045 6.015 0.015 10 0 "[ . 1 . 2]" 1
239 1 26 TYR QE 3 8 DT H1' 5.000 2.500 6.000 5.347 4.758 5.679 . 0 0 "[ . 1 . 2]" 1
240 1 26 TYR QD 3 8 DT H2' 3.500 . 4.500 3.191 2.631 3.663 . 0 0 "[ . 1 . 2]" 1
241 1 26 TYR QE 3 8 DT H2' 3.500 . 4.500 3.228 2.390 3.720 . 0 0 "[ . 1 . 2]" 1
242 1 26 TYR QD 3 8 DT H2'' 5.000 2.500 6.000 4.755 3.461 5.300 . 0 0 "[ . 1 . 2]" 1
243 1 26 TYR QE 3 8 DT H2'' 5.000 2.500 6.000 4.775 4.028 5.162 . 0 0 "[ . 1 . 2]" 1
244 1 26 TYR QD 3 8 DT H3' 5.000 2.500 6.000 4.159 3.808 4.522 . 0 0 "[ . 1 . 2]" 1
245 1 26 TYR QE 3 8 DT H3' 3.500 . 4.500 2.911 2.354 3.561 . 0 0 "[ . 1 . 2]" 1
246 1 26 TYR QD 3 8 DT H6 3.500 . 4.500 3.337 2.754 3.911 . 0 0 "[ . 1 . 2]" 1
247 1 26 TYR QE 3 8 DT H6 2.500 . 3.500 2.010 1.868 2.256 . 0 0 "[ . 1 . 2]" 1
248 1 26 TYR QD 3 8 DT M7 5.000 2.500 6.000 2.806 2.492 3.431 0.008 16 0 "[ . 1 . 2]" 1
249 1 26 TYR QE 3 8 DT M7 3.500 . 4.500 2.193 1.975 2.672 0.025 6 0 "[ . 1 . 2]" 1
250 1 27 GLY HA3 3 8 DT M7 3.500 . 4.500 2.098 1.970 2.728 0.030 3 0 "[ . 1 . 2]" 1
251 1 27 GLY HA2 3 8 DT M7 3.500 . 4.500 3.326 2.918 3.950 . 0 0 "[ . 1 . 2]" 1
252 1 28 GLN H 3 8 DT M7 5.000 2.500 6.000 3.877 2.511 5.147 . 0 0 "[ . 1 . 2]" 1
253 1 29 LYS QD 3 8 DT M7 5.000 2.500 6.000 4.910 3.296 6.012 0.012 9 0 "[ . 1 . 2]" 1
254 1 29 LYS QE 3 8 DT M7 5.000 2.500 6.000 4.495 3.466 5.693 . 0 0 "[ . 1 . 2]" 1
255 1 29 LYS QG 3 8 DT M7 5.000 2.500 6.000 4.958 3.952 6.021 0.021 7 0 "[ . 1 . 2]" 1
256 1 40 TYR QD 3 8 DT M7 3.500 . 4.500 2.779 1.995 3.438 0.005 3 0 "[ . 1 . 2]" 1
257 1 40 TYR QE 3 8 DT M7 3.500 . 4.500 2.873 1.986 3.593 0.014 3 0 "[ . 1 . 2]" 1
258 3 9 DC H1' 3 9 DC H6 3.500 . 4.500 3.719 3.712 3.726 . 0 0 "[ . 1 . 2]" 1
259 3 9 DC H2' 3 9 DC H5 5.000 2.500 6.000 4.318 4.198 4.581 . 0 0 "[ . 1 . 2]" 1
260 3 9 DC H2' 3 9 DC H6 2.500 . 3.500 2.194 1.966 2.795 . 0 0 "[ . 1 . 2]" 1
261 3 9 DC H2'' 3 9 DC H5 5.000 2.500 6.000 5.626 5.480 6.045 0.045 16 0 "[ . 1 . 2]" 1
262 3 9 DC H2'' 3 9 DC H6 3.500 . 4.500 3.650 3.476 4.037 . 0 0 "[ . 1 . 2]" 1
263 3 9 DC H3' 3 9 DC H6 3.500 . 4.500 3.716 2.121 4.074 . 0 0 "[ . 1 . 2]" 1
264 3 9 DC H1' 3 10 DA H8 3.500 . 4.500 4.200 3.774 4.535 0.035 16 0 "[ . 1 . 2]" 1
265 3 9 DC H2' 3 10 DA H8 3.500 . 4.500 3.400 2.440 3.942 . 0 0 "[ . 1 . 2]" 1
266 3 9 DC H2'' 3 10 DA H8 3.500 . 4.500 2.310 2.073 2.816 . 0 0 "[ . 1 . 2]" 1
267 3 9 DC H6 3 10 DA H8 5.000 2.500 6.000 5.342 4.927 5.736 . 0 0 "[ . 1 . 2]" 1
268 1 26 TYR HA 3 9 DC H5 5.000 2.500 6.000 4.415 3.797 5.125 . 0 0 "[ . 1 . 2]" 1
269 1 26 TYR HB2 3 9 DC H5 3.500 . 4.500 2.466 2.031 3.508 . 0 0 "[ . 1 . 2]" 1
270 1 26 TYR QD 3 9 DC H5 3.500 . 4.500 2.342 1.992 3.191 0.008 9 0 "[ . 1 . 2]" 1
271 1 26 TYR QE 3 9 DC H5 5.000 2.500 6.000 4.002 3.546 4.644 . 0 0 "[ . 1 . 2]" 1
272 1 26 TYR QD 3 9 DC H42 3.500 . 4.500 2.455 1.973 3.344 0.027 15 0 "[ . 1 . 2]" 1
273 1 26 TYR QD 3 9 DC H6 5.000 2.500 6.000 4.466 4.057 5.203 . 0 0 "[ . 1 . 2]" 1
274 1 26 TYR QE 3 9 DC H6 5.000 2.500 6.000 5.404 4.828 6.026 0.026 7 0 "[ . 1 . 2]" 1
275 1 27 GLY H 3 9 DC H5 5.000 2.500 6.000 4.152 3.635 4.734 . 0 0 "[ . 1 . 2]" 1
276 1 27 GLY QA 3 9 DC H42 3.500 . 4.500 2.493 1.985 3.292 0.015 14 0 "[ . 1 . 2]" 1
277 1 27 GLY H 3 9 DC H42 5.000 2.500 6.000 2.521 2.447 3.083 0.053 19 0 "[ . 1 . 2]" 1
278 3 10 DA H1' 3 10 DA H8 3.500 . 4.500 3.843 3.819 3.853 . 0 0 "[ . 1 . 2]" 1
279 3 10 DA H2' 3 10 DA H8 2.500 . 3.500 2.073 1.998 2.134 . 0 0 "[ . 1 . 2]" 1
280 3 10 DA H2'' 3 10 DA H8 2.500 . 3.500 3.512 3.402 3.603 0.103 16 0 "[ . 1 . 2]" 1
281 3 10 DA H3' 3 10 DA H8 3.500 . 4.500 4.203 4.110 4.280 . 0 0 "[ . 1 . 2]" 1
282 3 10 DA H1' 3 11 DA H8 3.500 . 4.500 4.258 3.847 4.513 0.013 13 0 "[ . 1 . 2]" 1
283 3 10 DA H2' 3 11 DA H8 3.500 . 4.500 4.225 3.962 4.517 0.017 10 0 "[ . 1 . 2]" 1
284 3 10 DA H2'' 3 11 DA H8 2.500 . 3.500 2.684 2.346 3.011 . 0 0 "[ . 1 . 2]" 1
285 3 10 DA H3' 3 11 DA H8 5.000 2.500 6.000 4.849 4.343 5.434 . 0 0 "[ . 1 . 2]" 1
286 3 11 DA H1' 3 11 DA H8 3.500 . 4.500 3.803 3.759 3.838 . 0 0 "[ . 1 . 2]" 1
287 3 11 DA H2' 3 11 DA H8 2.000 . 2.800 1.980 1.929 2.062 . 0 0 "[ . 1 . 2]" 1
288 3 11 DA H2'' 3 11 DA H8 2.500 . 3.500 3.365 3.274 3.485 . 0 0 "[ . 1 . 2]" 1
289 3 11 DA H3' 3 11 DA H8 3.500 . 4.500 4.195 4.070 4.296 . 0 0 "[ . 1 . 2]" 1
290 3 11 DA H1' 3 12 DA H8 3.500 . 4.500 3.368 3.027 3.619 . 0 0 "[ . 1 . 2]" 1
291 3 11 DA H2 3 12 DA H2 3.500 . 4.500 4.464 4.158 4.517 0.017 20 0 "[ . 1 . 2]" 1
292 3 11 DA H2'' 3 12 DA H8 3.500 . 4.500 2.117 1.980 2.747 0.020 6 0 "[ . 1 . 2]" 1
293 3 11 DA H3' 3 12 DA H8 5.000 2.500 6.000 4.747 4.563 5.463 . 0 0 "[ . 1 . 2]" 1
294 3 11 DA H8 3 12 DA H8 3.500 . 4.500 4.396 4.156 4.526 0.026 10 0 "[ . 1 . 2]" 1
295 3 12 DA H1' 3 12 DA H8 3.500 . 4.500 3.846 3.825 3.863 . 0 0 "[ . 1 . 2]" 1
296 3 12 DA H2' 3 12 DA H8 2.500 . 3.500 2.082 2.010 2.168 . 0 0 "[ . 1 . 2]" 1
297 3 12 DA H2'' 3 12 DA H8 2.500 . 3.500 3.505 3.424 3.568 0.068 10 0 "[ . 1 . 2]" 1
298 3 12 DA H3' 3 12 DA H8 3.500 . 4.500 4.219 4.156 4.310 . 0 0 "[ . 1 . 2]" 1
299 3 12 DA H1' 3 13 DG H8 3.500 . 4.500 3.736 3.142 4.413 . 0 0 "[ . 1 . 2]" 1
300 3 12 DA H2' 3 13 DG H8 3.500 . 4.500 4.287 3.765 4.514 0.014 10 0 "[ . 1 . 2]" 1
301 3 12 DA H2'' 3 13 DG H8 3.500 . 4.500 2.661 2.085 2.952 . 0 0 "[ . 1 . 2]" 1
302 3 12 DA H3' 3 13 DG H8 5.000 2.500 6.000 5.072 4.537 5.416 . 0 0 "[ . 1 . 2]" 1
303 3 12 DA H8 3 13 DG H8 5.000 2.500 6.000 5.638 5.078 5.948 . 0 0 "[ . 1 . 2]" 1
304 3 13 DG H1 3 13 DG H1' 5.000 2.500 6.000 5.858 5.842 5.891 . 0 0 "[ . 1 . 2]" 1
305 3 13 DG H1' 3 13 DG H8 3.500 . 4.500 3.870 3.840 3.886 . 0 0 "[ . 1 . 2]" 1
306 3 13 DG H2' 3 13 DG H8 2.000 . 2.800 2.515 2.059 2.809 0.009 19 0 "[ . 1 . 2]" 1
307 3 13 DG H2'' 3 13 DG H8 3.500 . 4.500 3.915 3.499 4.173 . 0 0 "[ . 1 . 2]" 1
308 3 13 DG H3' 3 13 DG H8 3.500 . 4.500 4.402 4.186 4.522 0.022 19 0 "[ . 1 . 2]" 1
309 3 13 DG H1 3 14 DG H1 3.500 . 4.500 4.119 3.860 4.352 . 0 0 "[ . 1 . 2]" 1
310 3 13 DG H1' 3 14 DG H8 3.500 . 4.500 4.394 4.008 4.513 0.013 14 0 "[ . 1 . 2]" 1
311 3 13 DG H2'' 3 14 DG H8 3.500 . 4.500 2.388 2.216 2.529 . 0 0 "[ . 1 . 2]" 1
312 3 13 DG H3' 3 14 DG H8 3.500 . 4.500 4.176 3.837 4.513 0.013 18 0 "[ . 1 . 2]" 1
313 3 14 DG H1' 3 14 DG H8 3.500 . 4.500 3.826 3.799 3.841 . 0 0 "[ . 1 . 2]" 1
314 3 14 DG H2' 3 14 DG H8 2.000 . 2.800 2.019 1.969 2.062 . 0 0 "[ . 1 . 2]" 1
315 3 14 DG H2'' 3 14 DG H8 2.500 . 3.500 3.442 3.260 3.516 0.016 17 0 "[ . 1 . 2]" 1
316 3 14 DG H3' 3 14 DG H8 3.500 . 4.500 4.180 4.119 4.291 . 0 0 "[ . 1 . 2]" 1
317 1 16 LEU HA 1 17 LEU H 2.000 . 2.800 2.547 2.161 2.816 0.016 12 0 "[ . 1 . 2]" 1
318 1 16 LEU QB 1 17 LEU H 3.500 . 4.500 3.531 2.171 4.026 . 0 0 "[ . 1 . 2]" 1
319 1 16 LEU QD 1 17 LEU H 3.500 . 4.500 3.544 1.995 4.505 0.005 6 0 "[ . 1 . 2]" 1
320 1 16 LEU QD 1 23 TRP HD1 5.000 2.500 6.000 4.759 3.009 6.007 0.007 12 0 "[ . 1 . 2]" 1
321 1 16 LEU QD 1 41 TYR QD 2.500 . 3.500 3.250 2.622 3.515 0.015 1 0 "[ . 1 . 2]" 1
322 1 16 LEU HG 1 41 TYR QD 3.500 . 4.500 4.291 2.449 4.516 0.016 11 0 "[ . 1 . 2]" 1
323 1 16 LEU HG 1 41 TYR QE 5.000 2.500 6.000 3.573 2.569 4.708 . 0 0 "[ . 1 . 2]" 1
324 1 17 LEU HA 1 18 ASP H 2.500 . 3.500 2.780 2.144 3.542 0.042 13 0 "[ . 1 . 2]" 1
325 1 17 LEU HB3 1 18 ASP H 3.500 . 4.500 3.565 1.976 4.502 0.024 13 0 "[ . 1 . 2]" 1
326 1 17 LEU HB2 1 18 ASP H 3.500 . 4.500 3.772 1.997 4.545 0.045 7 0 "[ . 1 . 2]" 1
327 1 18 ASP HA 1 19 ASP H 2.500 . 3.500 2.365 2.138 2.828 . 0 0 "[ . 1 . 2]" 1
328 1 18 ASP HB3 1 19 ASP H 5.000 2.500 6.000 4.064 2.477 4.655 0.023 5 0 "[ . 1 . 2]" 1
329 1 18 ASP HB2 1 19 ASP H 3.500 . 4.500 4.325 3.616 4.596 0.096 12 0 "[ . 1 . 2]" 1
330 1 18 ASP HA 1 21 TYR H 3.500 . 4.500 4.338 3.760 4.650 0.150 6 0 "[ . 1 . 2]" 1
331 1 19 ASP HA 1 20 GLY H 3.500 . 4.500 3.210 2.712 3.529 . 0 0 "[ . 1 . 2]" 1
332 1 19 ASP H 1 20 GLY QA 5.000 2.500 6.000 4.400 3.755 5.104 . 0 0 "[ . 1 . 2]" 1
333 1 19 ASP H 1 21 TYR H 3.500 . 4.500 3.664 2.662 4.659 0.159 6 0 "[ . 1 . 2]" 1
334 1 20 GLY HA3 1 21 TYR H 3.500 . 4.500 3.097 2.332 3.557 . 0 0 "[ . 1 . 2]" 1
335 1 20 GLY HA2 1 21 TYR H 3.500 . 4.500 3.232 2.359 3.555 . 0 0 "[ . 1 . 2]" 1
336 1 20 GLY H 1 21 TYR H 3.500 . 4.500 2.327 1.993 3.039 0.007 6 0 "[ . 1 . 2]" 1
337 1 20 GLY H 1 23 TRP HE1 3.500 . 4.500 4.471 3.840 4.643 0.143 6 0 "[ . 1 . 2]" 1
338 1 20 GLY QA 1 76 LEU QD 2.500 . 3.500 2.802 2.094 3.323 . 0 0 "[ . 1 . 2]" 1
339 1 21 TYR HA 1 22 ARG H 3.500 . 4.500 2.517 2.290 2.815 . 0 0 "[ . 1 . 2]" 1
340 1 21 TYR HB3 1 22 ARG H 3.500 . 4.500 2.323 1.939 2.941 0.061 3 0 "[ . 1 . 2]" 1
341 1 21 TYR HB2 1 22 ARG H 3.500 . 4.500 3.474 2.912 4.152 . 0 0 "[ . 1 . 2]" 1
342 1 21 TYR QD 1 22 ARG H 3.500 . 4.500 3.731 2.426 4.001 . 0 0 "[ . 1 . 2]" 1
343 1 21 TYR QE 1 22 ARG H 5.000 2.500 6.000 5.805 4.718 6.052 0.052 5 0 "[ . 1 . 2]" 1
344 1 21 TYR H 1 22 ARG H 5.000 2.500 6.000 4.406 4.272 4.606 . 0 0 "[ . 1 . 2]" 1
345 1 21 TYR HA 1 23 TRP HE1 5.000 2.500 6.000 4.620 4.185 5.172 . 0 0 "[ . 1 . 2]" 1
346 1 21 TYR HB3 1 23 TRP HE1 3.500 . 4.500 3.540 2.136 4.462 . 0 0 "[ . 1 . 2]" 1
347 1 21 TYR HB3 1 23 TRP HZ2 3.500 . 4.500 4.140 2.945 4.527 0.027 9 0 "[ . 1 . 2]" 1
348 1 21 TYR HB2 1 23 TRP HD1 5.000 2.500 6.000 3.998 3.587 4.620 . 0 0 "[ . 1 . 2]" 1
349 1 21 TYR HB2 1 23 TRP HE1 3.500 . 4.500 2.195 1.946 2.926 0.054 6 0 "[ . 1 . 2]" 1
350 1 21 TYR HB2 1 23 TRP HZ2 3.500 . 4.500 3.130 2.680 3.455 . 0 0 "[ . 1 . 2]" 1
351 1 21 TYR QD 1 23 TRP HE1 3.500 . 4.500 3.500 2.692 4.262 . 0 0 "[ . 1 . 2]" 1
352 1 21 TYR QD 1 23 TRP HZ2 3.500 . 4.500 2.528 1.993 4.021 0.007 3 0 "[ . 1 . 2]" 1
353 1 21 TYR QE 1 23 TRP HZ2 5.000 2.500 6.000 4.308 3.555 5.345 . 0 0 "[ . 1 . 2]" 1
354 1 21 TYR H 1 23 TRP HE1 3.500 . 4.500 3.054 2.293 4.417 . 0 0 "[ . 1 . 2]" 1
355 1 21 TYR QE 1 50 VAL MG2 5.000 2.500 6.000 5.554 4.783 6.009 0.009 11 0 "[ . 1 . 2]" 1
356 1 21 TYR HB3 1 72 HIS HE1 3.500 . 4.500 4.226 3.569 4.511 0.011 3 0 "[ . 1 . 2]" 1
357 1 21 TYR QE 1 72 HIS HB3 5.000 2.500 6.000 4.077 2.735 4.764 . 0 0 "[ . 1 . 2]" 1
358 1 21 TYR QE 1 72 HIS HB2 3.500 . 4.500 3.751 2.279 4.385 . 0 0 "[ . 1 . 2]" 1
359 1 21 TYR QE 1 72 HIS HD2 3.500 . 4.500 3.282 2.516 4.183 . 0 0 "[ . 1 . 2]" 1
360 1 21 TYR QE 1 72 HIS HE2 5.000 2.500 6.000 3.606 2.811 4.739 . 0 0 "[ . 1 . 2]" 1
361 1 21 TYR HA 1 74 HIS HE1 5.000 2.500 6.000 4.206 3.548 4.908 . 0 0 "[ . 1 . 2]" 1
362 1 21 TYR QD 1 74 HIS HE1 2.500 . 3.500 2.680 1.941 3.550 0.050 6 0 "[ . 1 . 2]" 1
363 1 21 TYR QE 1 74 HIS HE1 2.500 . 3.500 2.837 1.995 3.529 0.029 18 0 "[ . 1 . 2]" 1
364 1 21 TYR QE 1 75 ASP HA 5.000 2.500 6.000 5.148 4.231 6.001 0.001 4 0 "[ . 1 . 2]" 1
365 1 21 TYR HA 1 76 LEU QD 5.000 2.500 6.000 4.144 3.212 4.859 . 0 0 "[ . 1 . 2]" 1
366 1 21 TYR QD 1 76 LEU HA 3.500 . 4.500 3.861 3.014 4.537 0.037 7 0 "[ . 1 . 2]" 1
367 1 21 TYR QD 1 76 LEU MD1 3.500 . 4.500 3.470 2.216 4.517 0.017 10 0 "[ . 1 . 2]" 1
368 1 21 TYR QD 1 76 LEU MD2 3.500 . 4.500 3.761 2.623 4.501 0.001 17 0 "[ . 1 . 2]" 1
369 1 21 TYR QE 1 76 LEU HA 2.500 . 3.500 2.555 1.972 3.501 0.001 19 0 "[ . 1 . 2]" 1
370 1 21 TYR QE 1 76 LEU QD 2.500 . 3.500 2.154 1.846 3.403 . 0 0 "[ . 1 . 2]" 1
371 1 21 TYR QE 1 76 LEU MD1 3.500 . 4.500 2.890 1.998 4.520 0.020 10 0 "[ . 1 . 2]" 1
372 1 21 TYR QE 1 76 LEU MD2 3.500 . 4.500 2.448 1.902 4.165 0.098 9 0 "[ . 1 . 2]" 1
373 1 21 TYR QE 1 76 LEU HG 3.500 . 4.500 4.267 2.551 4.599 0.099 9 0 "[ . 1 . 2]" 1
374 1 21 TYR H 1 76 LEU QD 5.000 2.500 6.000 4.624 3.917 5.374 . 0 0 "[ . 1 . 2]" 1
375 1 21 TYR HA 1 77 PRO QD 3.500 . 4.500 3.263 2.258 3.973 . 0 0 "[ . 1 . 2]" 1
376 1 21 TYR HA 1 77 PRO QG 2.500 . 3.500 2.756 1.967 3.507 0.007 4 0 "[ . 1 . 2]" 1
377 1 21 TYR QD 1 77 PRO HD3 3.500 . 4.500 2.813 1.992 3.453 0.008 20 0 "[ . 1 . 2]" 1
378 1 21 TYR QD 1 77 PRO HD2 3.500 . 4.500 2.776 2.245 4.071 . 0 0 "[ . 1 . 2]" 1
379 1 21 TYR QD 1 77 PRO QG 3.500 . 4.500 2.879 2.144 3.636 . 0 0 "[ . 1 . 2]" 1
380 1 21 TYR QE 1 77 PRO HD3 3.500 . 4.500 2.696 2.004 3.836 . 0 0 "[ . 1 . 2]" 1
381 1 21 TYR QE 1 77 PRO HD2 3.500 . 4.500 3.166 2.177 4.519 0.019 10 0 "[ . 1 . 2]" 1
382 1 22 ARG HA 1 23 TRP HD1 2.500 . 3.500 3.477 3.281 3.562 0.062 13 0 "[ . 1 . 2]" 1
383 1 22 ARG HA 1 23 TRP H 2.500 . 3.500 2.149 2.129 2.186 . 0 0 "[ . 1 . 2]" 1
384 1 22 ARG QB 1 23 TRP H 5.000 2.500 6.000 3.519 3.169 3.879 . 0 0 "[ . 1 . 2]" 1
385 1 22 ARG QG 1 23 TRP H 5.000 2.500 6.000 3.731 2.605 4.778 . 0 0 "[ . 1 . 2]" 1
386 1 22 ARG H 1 74 HIS HE1 5.000 2.500 6.000 4.822 4.006 5.460 . 0 0 "[ . 1 . 2]" 1
387 1 22 ARG H 1 77 PRO QG 3.500 . 4.500 3.706 2.034 4.512 0.012 18 0 "[ . 1 . 2]" 1
388 1 23 TRP HA 1 24 ARG QB 3.500 . 4.500 3.986 3.955 4.024 . 0 0 "[ . 1 . 2]" 1
389 1 23 TRP HA 1 24 ARG H 2.500 . 3.500 2.194 2.163 2.250 . 0 0 "[ . 1 . 2]" 1
390 1 23 TRP HB3 1 24 ARG H 3.500 . 4.500 2.992 2.826 3.073 . 0 0 "[ . 1 . 2]" 1
391 1 23 TRP HB2 1 24 ARG H 5.000 2.500 6.000 3.939 3.829 3.999 . 0 0 "[ . 1 . 2]" 1
392 1 23 TRP HE3 1 24 ARG H 3.500 . 4.500 3.991 3.781 4.268 . 0 0 "[ . 1 . 2]" 1
393 1 23 TRP H 1 24 ARG H 5.000 2.500 6.000 4.441 4.414 4.470 . 0 0 "[ . 1 . 2]" 1
394 1 23 TRP HA 1 41 TYR HB3 5.000 2.500 6.000 4.427 4.153 4.837 . 0 0 "[ . 1 . 2]" 1
395 1 23 TRP HA 1 41 TYR QD 5.000 2.500 6.000 4.373 3.774 5.027 . 0 0 "[ . 1 . 2]" 1
396 1 23 TRP HB3 1 41 TYR HB3 2.500 . 3.500 2.202 1.852 2.718 . 0 0 "[ . 1 . 2]" 1
397 1 23 TRP HB3 1 41 TYR QD 3.500 . 4.500 2.577 2.229 3.042 . 0 0 "[ . 1 . 2]" 1
398 1 23 TRP HB3 1 41 TYR QE 5.000 2.500 6.000 4.695 4.335 5.190 . 0 0 "[ . 1 . 2]" 1
399 1 23 TRP HB2 1 41 TYR QD 3.500 . 4.500 2.850 2.104 3.510 . 0 0 "[ . 1 . 2]" 1
400 1 23 TRP HE3 1 41 TYR HB3 3.500 . 4.500 2.860 2.601 3.167 . 0 0 "[ . 1 . 2]" 1
401 1 23 TRP HE3 1 41 TYR HB2 5.000 2.500 6.000 4.007 3.118 4.543 . 0 0 "[ . 1 . 2]" 1
402 1 23 TRP HE3 1 41 TYR QD 3.500 . 4.500 4.496 4.093 4.548 0.048 13 0 "[ . 1 . 2]" 1
403 1 23 TRP HA 1 42 LYS H 5.000 2.500 6.000 4.260 3.898 4.667 . 0 0 "[ . 1 . 2]" 1
404 1 23 TRP HE3 1 42 LYS HA 3.500 . 4.500 2.926 2.586 3.600 . 0 0 "[ . 1 . 2]" 1
405 1 23 TRP HE3 1 42 LYS QB 5.000 2.500 6.000 4.495 4.263 4.972 . 0 0 "[ . 1 . 2]" 1
406 1 23 TRP HE3 1 42 LYS H 5.000 2.500 6.000 3.660 3.220 3.958 . 0 0 "[ . 1 . 2]" 1
407 1 23 TRP HZ3 1 42 LYS HA 3.500 . 4.500 3.238 2.800 4.273 . 0 0 "[ . 1 . 2]" 1
408 1 23 TRP HA 1 43 CYS HA 3.500 . 4.500 2.306 1.986 2.611 0.014 6 0 "[ . 1 . 2]" 1
409 1 23 TRP HE3 1 43 CYS HA 3.500 . 4.500 3.297 3.145 3.466 . 0 0 "[ . 1 . 2]" 1
410 1 23 TRP HE3 1 43 CYS H 3.500 . 4.500 2.657 2.241 3.052 . 0 0 "[ . 1 . 2]" 1
411 1 23 TRP HH2 1 43 CYS HB3 5.000 2.500 6.000 3.510 3.200 4.078 . 0 0 "[ . 1 . 2]" 1
412 1 23 TRP HH2 1 43 CYS HB2 5.000 2.500 6.000 3.358 3.132 3.819 . 0 0 "[ . 1 . 2]" 1
413 1 23 TRP HZ3 1 43 CYS HB3 3.500 . 4.500 3.036 2.775 3.515 . 0 0 "[ . 1 . 2]" 1
414 1 23 TRP HZ3 1 43 CYS HB2 3.500 . 4.500 3.140 2.955 3.481 . 0 0 "[ . 1 . 2]" 1
415 1 23 TRP HZ3 1 43 CYS H 3.500 . 4.500 2.474 2.146 3.282 . 0 0 "[ . 1 . 2]" 1
416 1 23 TRP HA 1 44 THR MG 3.500 . 4.500 3.965 3.540 4.315 . 0 0 "[ . 1 . 2]" 1
417 1 23 TRP HA 1 44 THR H 3.500 . 4.500 3.497 3.218 3.702 . 0 0 "[ . 1 . 2]" 1
418 1 23 TRP HE3 1 44 THR H 5.000 2.500 6.000 5.395 5.179 5.596 . 0 0 "[ . 1 . 2]" 1
419 1 23 TRP H 1 44 THR MG 5.000 2.500 6.000 5.598 4.766 6.009 0.009 11 0 "[ . 1 . 2]" 1
420 1 23 TRP HE3 1 50 VAL MG1 5.000 2.500 6.000 4.552 4.064 4.999 . 0 0 "[ . 1 . 2]" 1
421 1 23 TRP HH2 1 50 VAL HB 3.500 . 4.500 3.732 3.207 4.140 . 0 0 "[ . 1 . 2]" 1
422 1 23 TRP HH2 1 50 VAL MG1 2.000 . 2.800 2.415 1.934 2.576 . 0 0 "[ . 1 . 2]" 1
423 1 23 TRP HH2 1 50 VAL MG2 3.500 . 4.500 4.454 4.081 4.533 0.033 17 0 "[ . 1 . 2]" 1
424 1 23 TRP HZ2 1 50 VAL MG1 3.500 . 4.500 4.376 3.915 4.536 0.036 6 0 "[ . 1 . 2]" 1
425 1 23 TRP HZ3 1 50 VAL HB 3.500 . 4.500 3.903 3.623 4.197 . 0 0 "[ . 1 . 2]" 1
426 1 23 TRP HZ3 1 50 VAL MG1 2.500 . 3.500 2.395 1.948 2.875 . 0 0 "[ . 1 . 2]" 1
427 1 23 TRP HZ3 1 50 VAL MG2 5.000 2.500 6.000 5.000 4.773 5.327 . 0 0 "[ . 1 . 2]" 1
428 1 23 TRP HZ3 1 51 ARG HA 3.500 . 4.500 3.054 2.396 3.709 . 0 0 "[ . 1 . 2]" 1
429 1 23 TRP HZ3 1 51 ARG H 3.500 . 4.500 4.168 3.906 4.503 0.003 14 0 "[ . 1 . 2]" 1
430 1 23 TRP HH2 1 52 LYS QB 5.000 2.500 6.000 3.247 2.846 3.607 . 0 0 "[ . 1 . 2]" 1
431 1 23 TRP HZ2 1 52 LYS QD 5.000 2.500 6.000 3.999 3.417 6.008 0.008 12 0 "[ . 1 . 2]" 1
432 1 23 TRP HZ3 1 52 LYS QB 5.000 2.500 6.000 2.650 2.464 3.202 0.036 15 0 "[ . 1 . 2]" 1
433 1 23 TRP HZ3 1 52 LYS H 5.000 2.500 6.000 3.537 3.038 4.474 . 0 0 "[ . 1 . 2]" 1
434 1 23 TRP HH2 1 68 TYR QD 2.500 . 3.500 2.638 2.255 3.511 0.011 17 0 "[ . 1 . 2]" 1
435 1 23 TRP HH2 1 68 TYR QE 3.500 . 4.500 2.853 2.436 3.677 . 0 0 "[ . 1 . 2]" 1
436 1 23 TRP HZ2 1 68 TYR QD 3.500 . 4.500 4.001 3.388 4.519 0.019 16 0 "[ . 1 . 2]" 1
437 1 23 TRP HZ2 1 68 TYR QE 2.500 . 3.500 2.556 2.104 3.343 . 0 0 "[ . 1 . 2]" 1
438 1 23 TRP HH2 1 72 HIS HE1 2.500 . 3.500 2.765 2.494 2.996 . 0 0 "[ . 1 . 2]" 1
439 1 23 TRP HH2 1 72 HIS HE2 5.000 2.500 6.000 2.646 2.454 3.118 0.046 6 0 "[ . 1 . 2]" 1
440 1 23 TRP HZ2 1 72 HIS HE1 5.000 2.500 6.000 3.396 2.880 3.901 . 0 0 "[ . 1 . 2]" 1
441 1 23 TRP HZ2 1 72 HIS HE2 5.000 2.500 6.000 3.277 2.532 3.995 . 0 0 "[ . 1 . 2]" 1
442 1 24 ARG HA 1 25 LYS H 2.500 . 3.500 2.147 2.129 2.223 . 0 0 "[ . 1 . 2]" 1
443 1 24 ARG QG 1 25 LYS H 3.500 . 4.500 3.024 2.610 3.750 . 0 0 "[ . 1 . 2]" 1
444 1 24 ARG HA 1 41 TYR QD 5.000 2.500 6.000 3.980 3.561 4.509 . 0 0 "[ . 1 . 2]" 1
445 1 24 ARG HA 1 41 TYR QE 5.000 2.500 6.000 4.519 3.696 5.550 . 0 0 "[ . 1 . 2]" 1
446 1 24 ARG H 1 41 TYR HA 5.000 2.500 6.000 4.030 3.547 4.390 . 0 0 "[ . 1 . 2]" 1
447 1 24 ARG H 1 41 TYR HB3 5.000 2.500 6.000 4.277 3.905 4.476 . 0 0 "[ . 1 . 2]" 1
448 1 24 ARG H 1 41 TYR HB2 5.000 2.500 6.000 5.848 5.488 6.028 0.028 11 0 "[ . 1 . 2]" 1
449 1 24 ARG H 1 41 TYR QD 5.000 2.500 6.000 3.746 3.232 4.381 . 0 0 "[ . 1 . 2]" 1
450 1 24 ARG H 1 42 LYS QB 5.000 2.500 6.000 4.464 3.503 4.899 . 0 0 "[ . 1 . 2]" 1
451 1 24 ARG H 1 42 LYS H 3.500 . 4.500 2.778 2.366 3.089 . 0 0 "[ . 1 . 2]" 1
452 1 24 ARG H 1 43 CYS HA 5.000 2.500 6.000 3.697 3.247 4.081 . 0 0 "[ . 1 . 2]" 1
453 1 24 ARG HA 1 44 THR MG 5.000 2.500 6.000 5.004 4.520 5.203 . 0 0 "[ . 1 . 2]" 1
454 1 24 ARG HB3 1 44 THR MG 2.500 . 3.500 3.364 3.034 3.581 0.081 18 0 "[ . 1 . 2]" 1
455 1 24 ARG HB2 1 44 THR MG 2.500 . 3.500 3.173 2.348 3.465 . 0 0 "[ . 1 . 2]" 1
456 1 24 ARG QG 1 44 THR MG 3.500 . 4.500 4.339 2.384 4.547 0.047 3 0 "[ . 1 . 2]" 1
457 1 24 ARG H 1 44 THR MG 3.500 . 4.500 3.693 3.437 4.032 . 0 0 "[ . 1 . 2]" 1
458 1 24 ARG H 1 44 THR H 5.000 2.500 6.000 4.521 4.239 4.993 . 0 0 "[ . 1 . 2]" 1
459 1 25 LYS HA 1 26 TYR QD 5.000 2.500 6.000 4.109 3.485 4.625 . 0 0 "[ . 1 . 2]" 1
460 1 25 LYS HA 1 26 TYR H 3.500 . 4.500 2.260 2.177 2.477 . 0 0 "[ . 1 . 2]" 1
461 1 25 LYS QB 1 26 TYR H 3.500 . 4.500 3.502 2.259 3.998 . 0 0 "[ . 1 . 2]" 1
462 1 25 LYS QG 1 26 TYR H 5.000 2.500 6.000 2.761 2.438 3.842 0.062 16 0 "[ . 1 . 2]" 1
463 1 25 LYS H 1 26 TYR H 5.000 2.500 6.000 4.564 4.136 4.666 . 0 0 "[ . 1 . 2]" 1
464 1 25 LYS QE 1 39 SER HB3 5.000 2.500 6.000 3.976 2.676 5.407 . 0 0 "[ . 1 . 2]" 1
465 1 25 LYS QE 1 39 SER HB2 5.000 2.500 6.000 4.988 3.770 6.009 0.009 15 0 "[ . 1 . 2]" 1
466 1 25 LYS HA 1 41 TYR HA 3.500 . 4.500 2.650 2.013 3.093 . 0 0 "[ . 1 . 2]" 1
467 1 25 LYS HA 1 41 TYR QD 3.500 . 4.500 3.139 2.611 3.682 . 0 0 "[ . 1 . 2]" 1
468 1 25 LYS HA 1 41 TYR QE 5.000 2.500 6.000 3.554 2.976 4.310 . 0 0 "[ . 1 . 2]" 1
469 1 25 LYS QB 1 41 TYR QD 3.500 . 4.500 3.513 3.036 3.813 . 0 0 "[ . 1 . 2]" 1
470 1 25 LYS HB3 1 41 TYR QE 3.500 . 4.500 3.693 2.474 4.324 . 0 0 "[ . 1 . 2]" 1
471 1 25 LYS HB2 1 41 TYR QE 3.500 . 4.500 2.477 1.990 4.352 0.010 8 0 "[ . 1 . 2]" 1
472 1 25 LYS QD 1 41 TYR QE 5.000 2.500 6.000 3.778 2.589 4.743 . 0 0 "[ . 1 . 2]" 1
473 1 25 LYS QG 1 41 TYR QE 5.000 2.500 6.000 3.403 2.482 4.434 0.018 2 0 "[ . 1 . 2]" 1
474 1 25 LYS H 1 41 TYR QD 5.000 2.500 6.000 3.452 2.859 4.066 . 0 0 "[ . 1 . 2]" 1
475 1 25 LYS HA 1 42 LYS H 5.000 2.500 6.000 4.110 3.329 4.662 . 0 0 "[ . 1 . 2]" 1
476 1 26 TYR HA 1 27 GLY H 3.500 . 4.500 2.125 2.077 2.229 . 0 0 "[ . 1 . 2]" 1
477 1 26 TYR HB2 1 27 GLY H 3.500 . 4.500 3.104 2.714 3.375 . 0 0 "[ . 1 . 2]" 1
478 1 26 TYR QD 1 27 GLY QA 5.000 2.500 6.000 2.926 2.616 3.429 . 0 0 "[ . 1 . 2]" 1
479 1 26 TYR H 1 27 GLY H 3.500 . 4.500 4.204 4.108 4.504 0.004 12 0 "[ . 1 . 2]" 1
480 1 26 TYR QE 1 40 TYR HB3 3.500 . 4.500 2.861 2.323 3.445 . 0 0 "[ . 1 . 2]" 1
481 1 26 TYR QE 1 40 TYR HB2 5.000 2.500 6.000 3.082 2.857 3.483 . 0 0 "[ . 1 . 2]" 1
482 1 26 TYR QD 1 41 TYR HA 3.500 . 4.500 3.567 3.175 4.517 0.017 12 0 "[ . 1 . 2]" 1
483 1 26 TYR H 1 41 TYR HA 3.500 . 4.500 3.661 2.996 3.995 . 0 0 "[ . 1 . 2]" 1
484 1 26 TYR QD 1 42 LYS QB 3.500 . 4.500 3.286 2.211 4.229 . 0 0 "[ . 1 . 2]" 1
485 1 26 TYR QD 1 42 LYS QD 3.500 . 4.500 3.317 2.195 4.451 . 0 0 "[ . 1 . 2]" 1
486 1 26 TYR QD 1 42 LYS QG 3.500 . 4.500 2.615 1.988 4.079 0.012 12 0 "[ . 1 . 2]" 1
487 1 26 TYR QD 1 42 LYS H 3.500 . 4.500 3.109 2.566 3.622 . 0 0 "[ . 1 . 2]" 1
488 1 26 TYR QE 1 42 LYS QB 3.500 . 4.500 2.354 1.973 3.731 0.027 12 0 "[ . 1 . 2]" 1
489 1 26 TYR QE 1 42 LYS QD 3.500 . 4.500 2.944 1.994 4.407 0.006 12 0 "[ . 1 . 2]" 1
490 1 26 TYR QE 1 42 LYS QG 3.500 . 4.500 2.740 1.972 4.061 0.028 6 0 "[ . 1 . 2]" 1
491 1 26 TYR QE 1 42 LYS H 5.000 2.500 6.000 3.631 2.480 4.535 0.020 7 0 "[ . 1 . 2]" 1
492 1 26 TYR QE 1 51 ARG HD3 5.000 2.500 6.000 4.545 2.483 6.019 0.019 12 0 "[ . 1 . 2]" 1
493 1 26 TYR QE 1 51 ARG HD2 5.000 2.500 6.000 4.800 2.498 6.008 0.008 20 0 "[ . 1 . 2]" 1
494 1 26 TYR QE 1 51 ARG QG 5.000 2.500 6.000 3.379 2.534 4.503 . 0 0 "[ . 1 . 2]" 1
495 1 27 GLY HA3 1 28 GLN H 5.000 2.500 6.000 2.982 2.530 3.577 . 0 0 "[ . 1 . 2]" 1
496 1 27 GLY HA2 1 28 GLN H 5.000 2.500 6.000 2.477 2.391 2.583 0.109 3 0 "[ . 1 . 2]" 1
497 1 28 GLN HA 1 29 LYS HA 5.000 2.500 6.000 4.419 4.380 4.522 . 0 0 "[ . 1 . 2]" 1
498 1 28 GLN HA 1 29 LYS H 3.500 . 4.500 2.170 2.116 2.332 . 0 0 "[ . 1 . 2]" 1
499 1 28 GLN QB 1 29 LYS H 3.500 . 4.500 3.753 3.185 4.014 . 0 0 "[ . 1 . 2]" 1
500 1 28 GLN HG3 1 29 LYS H 3.500 . 4.500 3.403 2.169 4.528 0.028 16 0 "[ . 1 . 2]" 1
501 1 28 GLN HG2 1 29 LYS H 3.500 . 4.500 4.017 2.860 4.537 0.037 19 0 "[ . 1 . 2]" 1
502 1 28 GLN QE 1 37 PRO QG 3.500 . 4.500 4.343 3.786 4.510 0.010 10 0 "[ . 1 . 2]" 1
503 1 28 GLN HA 1 39 SER HA 3.500 . 4.500 3.198 2.800 3.881 . 0 0 "[ . 1 . 2]" 1
504 1 28 GLN HA 1 40 TYR QD 3.500 . 4.500 4.078 3.676 4.506 0.006 3 0 "[ . 1 . 2]" 1
505 1 28 GLN HA 1 40 TYR QE 5.000 2.500 6.000 4.073 3.165 5.032 . 0 0 "[ . 1 . 2]" 1
506 1 29 LYS HA 1 30 VAL H 2.500 . 3.500 2.309 2.211 2.375 . 0 0 "[ . 1 . 2]" 1
507 1 29 LYS QB 1 30 VAL H 3.500 . 4.500 3.229 2.894 3.602 . 0 0 "[ . 1 . 2]" 1
508 1 29 LYS QE 1 31 VAL MG1 5.000 2.500 6.000 4.393 3.128 6.009 0.009 15 0 "[ . 1 . 2]" 1
509 1 29 LYS H 1 38 ARG QB 5.000 2.500 6.000 3.932 3.244 4.922 . 0 0 "[ . 1 . 2]" 1
510 1 29 LYS QB 1 40 TYR QE 3.500 . 4.500 2.786 2.422 3.165 . 0 0 "[ . 1 . 2]" 1
511 1 29 LYS HB3 1 40 TYR QE 3.500 . 4.500 3.592 2.529 4.516 0.016 9 0 "[ . 1 . 2]" 1
512 1 29 LYS HB2 1 40 TYR QE 3.500 . 4.500 3.052 2.576 4.522 0.022 6 0 "[ . 1 . 2]" 1
513 1 29 LYS QD 1 40 TYR QE 5.000 2.500 6.000 4.694 3.357 5.867 . 0 0 "[ . 1 . 2]" 1
514 1 29 LYS QE 1 40 TYR QE 5.000 2.500 6.000 4.417 2.888 5.923 . 0 0 "[ . 1 . 2]" 1
515 1 29 LYS QG 1 40 TYR QE 3.500 . 4.500 4.486 4.110 4.552 0.052 6 0 "[ . 1 . 2]" 1
516 1 29 LYS H 1 40 TYR QD 5.000 2.500 6.000 4.720 3.731 5.542 . 0 0 "[ . 1 . 2]" 1
517 1 29 LYS H 1 40 TYR QE 3.500 . 4.500 3.619 2.758 4.507 0.007 3 0 "[ . 1 . 2]" 1
518 1 30 VAL HA 1 31 VAL H 2.500 . 3.500 2.244 2.222 2.284 . 0 0 "[ . 1 . 2]" 1
519 1 30 VAL HB 1 31 VAL H 5.000 2.500 6.000 3.832 2.775 4.074 . 0 0 "[ . 1 . 2]" 1
520 1 30 VAL MG1 1 31 VAL H 3.500 . 4.500 3.833 3.674 4.221 . 0 0 "[ . 1 . 2]" 1
521 1 30 VAL MG2 1 32 LYS H 5.000 2.500 6.000 4.508 4.371 4.648 . 0 0 "[ . 1 . 2]" 1
522 1 30 VAL MG2 1 34 ASN H 5.000 2.500 6.000 5.594 5.299 6.045 0.045 6 0 "[ . 1 . 2]" 1
523 1 30 VAL HA 1 37 PRO QB 5.000 2.500 6.000 3.530 3.401 3.744 . 0 0 "[ . 1 . 2]" 1
524 1 30 VAL MG1 1 37 PRO HA 3.500 . 4.500 4.104 2.118 4.531 0.031 18 0 "[ . 1 . 2]" 1
525 1 30 VAL MG2 1 37 PRO HA 3.500 . 4.500 3.286 2.966 4.337 . 0 0 "[ . 1 . 2]" 1
526 1 30 VAL HA 1 38 ARG H 5.000 2.500 6.000 2.917 2.575 3.173 . 0 0 "[ . 1 . 2]" 1
527 1 31 VAL HA 1 32 LYS H 2.000 . 2.800 2.225 2.186 2.303 . 0 0 "[ . 1 . 2]" 1
528 1 31 VAL HB 1 32 LYS H 3.500 . 4.500 2.849 2.610 3.016 . 0 0 "[ . 1 . 2]" 1
529 1 31 VAL MG1 1 32 LYS H 3.500 . 4.500 3.524 3.213 3.753 . 0 0 "[ . 1 . 2]" 1
530 1 31 VAL MG2 1 32 LYS H 5.000 2.500 6.000 3.952 3.768 4.144 . 0 0 "[ . 1 . 2]" 1
531 1 31 VAL HB 1 34 ASN H 5.000 2.500 6.000 4.580 3.939 4.844 . 0 0 "[ . 1 . 2]" 1
532 1 31 VAL MG1 1 34 ASN QD 5.000 2.500 6.000 5.391 4.179 6.026 0.026 1 0 "[ . 1 . 2]" 1
533 1 31 VAL MG2 1 34 ASN HB3 2.500 . 3.500 2.850 2.384 3.285 . 0 0 "[ . 1 . 2]" 1
534 1 31 VAL MG2 1 34 ASN HB2 3.500 . 4.500 4.073 2.962 4.507 0.007 3 0 "[ . 1 . 2]" 1
535 1 31 VAL MG2 1 34 ASN QD 3.500 . 4.500 3.159 2.008 4.200 . 0 0 "[ . 1 . 2]" 1
536 1 31 VAL MG2 1 34 ASN H 3.500 . 4.500 3.904 3.625 4.251 . 0 0 "[ . 1 . 2]" 1
537 1 31 VAL MG2 1 36 TYR H 3.500 . 4.500 2.962 2.479 3.260 . 0 0 "[ . 1 . 2]" 1
538 1 31 VAL H 1 37 PRO HA 5.000 2.500 6.000 3.618 3.391 3.876 . 0 0 "[ . 1 . 2]" 1
539 1 31 VAL MG2 1 38 ARG H 3.500 . 4.500 3.854 3.361 4.414 . 0 0 "[ . 1 . 2]" 1
540 1 32 LYS HA 1 33 GLY H 2.000 . 2.800 2.557 2.119 2.681 . 0 0 "[ . 1 . 2]" 1
541 1 32 LYS QB 1 33 GLY H 2.500 . 3.500 2.297 1.959 3.525 0.025 4 0 "[ . 1 . 2]" 1
542 1 32 LYS HG3 1 33 GLY H 3.500 . 4.500 3.776 2.448 4.503 0.003 12 0 "[ . 1 . 2]" 1
543 1 32 LYS HG2 1 33 GLY H 3.500 . 4.500 3.898 2.122 4.481 . 0 0 "[ . 1 . 2]" 1
544 1 32 LYS H 1 33 GLY H 5.000 2.500 6.000 4.521 4.455 4.565 . 0 0 "[ . 1 . 2]" 1
545 1 32 LYS HA 1 34 ASN H 3.500 . 4.500 2.923 2.847 3.091 . 0 0 "[ . 1 . 2]" 1
546 1 33 GLY QA 1 34 ASN HA 5.000 2.500 6.000 4.125 4.104 4.141 . 0 0 "[ . 1 . 2]" 1
547 1 33 GLY HA3 1 34 ASN H 3.500 . 4.500 3.115 2.970 3.228 . 0 0 "[ . 1 . 2]" 1
548 1 33 GLY HA2 1 34 ASN H 3.500 . 4.500 3.345 3.161 3.452 . 0 0 "[ . 1 . 2]" 1
549 1 33 GLY H 1 34 ASN H 3.500 . 4.500 2.740 2.085 3.031 . 0 0 "[ . 1 . 2]" 1
550 1 34 ASN HA 1 35 PRO HA 5.000 2.500 6.000 4.845 4.794 4.880 . 0 0 "[ . 1 . 2]" 1
551 1 34 ASN HA 1 35 PRO QB 5.000 2.500 6.000 4.470 4.406 4.523 . 0 0 "[ . 1 . 2]" 1
552 1 34 ASN HA 1 35 PRO QD 2.000 . 2.800 2.237 2.140 2.311 . 0 0 "[ . 1 . 2]" 1
553 1 34 ASN HA 1 35 PRO HD3 2.500 . 3.500 3.256 3.109 3.384 . 0 0 "[ . 1 . 2]" 1
554 1 34 ASN HA 1 35 PRO HD2 2.500 . 3.500 2.279 2.178 2.373 . 0 0 "[ . 1 . 2]" 1
555 1 34 ASN HA 1 35 PRO QG 3.500 . 4.500 4.143 4.071 4.254 . 0 0 "[ . 1 . 2]" 1
556 1 34 ASN HB3 1 35 PRO QD 3.500 . 4.500 4.277 4.221 4.330 . 0 0 "[ . 1 . 2]" 1
557 1 34 ASN H 1 35 PRO QD 3.500 . 4.500 2.165 1.978 2.438 0.022 4 0 "[ . 1 . 2]" 1
558 1 34 ASN HA 1 36 TYR QD 5.000 2.500 6.000 3.461 3.361 3.568 . 0 0 "[ . 1 . 2]" 1
559 1 34 ASN HA 1 36 TYR QE 5.000 2.500 6.000 4.342 4.117 4.614 . 0 0 "[ . 1 . 2]" 1
560 1 34 ASN HA 1 36 TYR H 5.000 2.500 6.000 4.906 4.777 5.082 . 0 0 "[ . 1 . 2]" 1
561 1 34 ASN HB3 1 36 TYR H 3.500 . 4.500 4.205 3.936 4.454 . 0 0 "[ . 1 . 2]" 1
562 1 34 ASN QD 1 57 ALA HA 5.000 2.500 6.000 3.382 2.486 4.146 0.014 18 0 "[ . 1 . 2]" 1
563 1 34 ASN HA 1 58 ALA HA 5.000 2.500 6.000 3.558 2.931 4.055 . 0 0 "[ . 1 . 2]" 1
564 1 34 ASN HA 1 58 ALA MB 2.500 . 3.500 1.980 1.827 2.231 . 0 0 "[ . 1 . 2]" 1
565 1 34 ASN HB3 1 58 ALA MB 3.500 . 4.500 3.873 3.033 4.371 . 0 0 "[ . 1 . 2]" 1
566 1 34 ASN QD 1 58 ALA HA 3.500 . 4.500 3.996 3.237 4.509 0.009 14 0 "[ . 1 . 2]" 1
567 1 34 ASN QD 1 58 ALA MB 5.000 2.500 6.000 3.520 2.568 4.036 . 0 0 "[ . 1 . 2]" 1
568 1 34 ASN QD 1 58 ALA H 3.500 . 4.500 3.203 2.101 4.092 . 0 0 "[ . 1 . 2]" 1
569 1 35 PRO HA 1 36 TYR QD 5.000 2.500 6.000 4.026 3.948 4.102 . 0 0 "[ . 1 . 2]" 1
570 1 35 PRO HA 1 36 TYR H 3.500 . 4.500 2.511 2.485 2.534 . 0 0 "[ . 1 . 2]" 1
571 1 35 PRO QB 1 36 TYR QE 3.500 . 4.500 3.388 3.310 3.457 . 0 0 "[ . 1 . 2]" 1
572 1 35 PRO QB 1 36 TYR H 3.500 . 4.500 3.914 3.901 3.928 . 0 0 "[ . 1 . 2]" 1
573 1 35 PRO HB3 1 36 TYR QD 3.500 . 4.500 4.567 4.547 4.598 0.098 15 0 "[ . 1 . 2]" 1
574 1 35 PRO HB2 1 36 TYR QD 3.500 . 4.500 3.295 3.228 3.354 . 0 0 "[ . 1 . 2]" 1
575 1 35 PRO QD 1 36 TYR QD 3.500 . 4.500 3.809 3.610 3.896 . 0 0 "[ . 1 . 2]" 1
576 1 35 PRO QD 1 36 TYR QE 3.500 . 4.500 4.286 3.974 4.515 0.015 9 0 "[ . 1 . 2]" 1
577 1 35 PRO HD3 1 36 TYR H 5.000 2.500 6.000 4.712 4.604 4.847 . 0 0 "[ . 1 . 2]" 1
578 1 35 PRO HD2 1 36 TYR H 5.000 2.500 6.000 5.071 5.001 5.209 . 0 0 "[ . 1 . 2]" 1
579 1 35 PRO QG 1 36 TYR QD 3.500 . 4.500 4.477 4.416 4.539 0.039 2 0 "[ . 1 . 2]" 1
580 1 35 PRO QG 1 36 TYR QE 3.500 . 4.500 4.509 4.442 4.527 0.027 2 0 "[ . 1 . 2]" 1
581 1 35 PRO QG 1 36 TYR H 5.000 2.500 6.000 4.868 4.825 4.904 . 0 0 "[ . 1 . 2]" 1
582 1 35 PRO HA 1 37 PRO QD 5.000 2.500 6.000 5.552 5.232 5.850 . 0 0 "[ . 1 . 2]" 1
583 1 35 PRO HD3 1 58 ALA MB 3.500 . 4.500 4.453 4.124 4.566 0.066 4 0 "[ . 1 . 2]" 1
584 1 35 PRO HD2 1 58 ALA MB 3.500 . 4.500 3.100 2.635 3.433 . 0 0 "[ . 1 . 2]" 1
585 1 36 TYR HA 1 37 PRO HD3 3.500 . 4.500 2.089 1.932 2.157 0.068 16 0 "[ . 1 . 2]" 1
586 1 36 TYR HA 1 37 PRO HD2 3.500 . 4.500 2.528 2.352 3.171 . 0 0 "[ . 1 . 2]" 1
587 1 36 TYR HA 1 37 PRO QG 3.500 . 4.500 3.924 3.663 3.986 . 0 0 "[ . 1 . 2]" 1
588 1 36 TYR HB3 1 37 PRO QD 3.500 . 4.500 2.519 2.302 2.948 . 0 0 "[ . 1 . 2]" 1
589 1 36 TYR HB2 1 37 PRO QD 5.000 2.500 6.000 3.864 3.703 4.113 . 0 0 "[ . 1 . 2]" 1
590 1 36 TYR QD 1 37 PRO HD3 3.500 . 4.500 3.928 3.121 4.363 . 0 0 "[ . 1 . 2]" 1
591 1 36 TYR QD 1 37 PRO HD2 3.500 . 4.500 2.862 2.575 3.269 . 0 0 "[ . 1 . 2]" 1
592 1 36 TYR H 1 37 PRO QD 5.000 2.500 6.000 4.250 4.104 4.361 . 0 0 "[ . 1 . 2]" 1
593 1 36 TYR HB3 1 56 ARG QB 3.500 . 4.500 2.569 1.984 3.322 0.016 4 0 "[ . 1 . 2]" 1
594 1 36 TYR HB2 1 56 ARG QB 3.500 . 4.500 3.427 2.981 4.155 . 0 0 "[ . 1 . 2]" 1
595 1 36 TYR HB2 1 56 ARG QD 3.500 . 4.500 4.372 3.904 4.531 0.031 13 0 "[ . 1 . 2]" 1
596 1 36 TYR QD 1 56 ARG HB3 3.500 . 4.500 3.072 2.407 3.965 . 0 0 "[ . 1 . 2]" 1
597 1 36 TYR QD 1 56 ARG QD 5.000 2.500 6.000 2.579 2.476 2.947 0.024 5 0 "[ . 1 . 2]" 1
598 1 36 TYR QD 1 56 ARG HB2 3.500 . 4.500 2.284 2.009 3.134 . 0 0 "[ . 1 . 2]" 1
599 1 36 TYR QD 1 56 ARG H 5.000 2.500 6.000 4.223 3.743 4.848 . 0 0 "[ . 1 . 2]" 1
600 1 36 TYR QD 1 58 ALA HA 3.500 . 4.500 3.066 2.649 3.768 . 0 0 "[ . 1 . 2]" 1
601 1 36 TYR QD 1 58 ALA MB 3.500 . 4.500 3.581 3.076 4.205 . 0 0 "[ . 1 . 2]" 1
602 1 36 TYR QD 1 58 ALA H 5.000 2.500 6.000 4.743 4.412 5.447 . 0 0 "[ . 1 . 2]" 1
603 1 36 TYR QE 1 58 ALA HA 2.500 . 3.500 2.197 1.946 2.780 . 0 0 "[ . 1 . 2]" 1
604 1 36 TYR QE 1 58 ALA MB 3.500 . 4.500 3.349 2.934 4.136 . 0 0 "[ . 1 . 2]" 1
605 1 36 TYR QE 1 61 PRO HA 3.500 . 4.500 2.763 2.001 3.747 . 0 0 "[ . 1 . 2]" 1
606 1 36 TYR QE 1 61 PRO QB 3.500 . 4.500 2.362 1.989 3.288 0.011 11 0 "[ . 1 . 2]" 1
607 1 37 PRO HA 1 38 ARG H 3.500 . 4.500 2.157 2.135 2.169 . 0 0 "[ . 1 . 2]" 1
608 1 37 PRO QB 1 38 ARG H 5.000 2.500 6.000 3.343 3.268 3.399 . 0 0 "[ . 1 . 2]" 1
609 1 38 ARG HA 1 39 SER H 3.500 . 4.500 2.368 2.200 2.523 . 0 0 "[ . 1 . 2]" 1
610 1 38 ARG QB 1 40 TYR QE 3.500 . 4.500 3.791 2.763 4.518 0.018 4 0 "[ . 1 . 2]" 1
611 1 38 ARG QG 1 40 TYR QE 5.000 2.500 6.000 4.191 2.526 5.767 . 0 0 "[ . 1 . 2]" 1
612 1 38 ARG HA 1 55 GLU QG 2.500 . 3.500 3.045 2.180 3.508 0.008 3 0 "[ . 1 . 2]" 1
613 1 38 ARG HA 1 56 ARG H 5.000 2.500 6.000 4.633 4.230 5.094 . 0 0 "[ . 1 . 2]" 1
614 1 39 SER HA 1 40 TYR H 3.500 . 4.500 2.253 2.170 2.317 . 0 0 "[ . 1 . 2]" 1
615 1 39 SER HB3 1 40 TYR H 5.000 2.500 6.000 3.077 2.854 3.786 . 0 0 "[ . 1 . 2]" 1
616 1 39 SER HA 1 41 TYR QD 5.000 2.500 6.000 5.357 4.905 5.847 . 0 0 "[ . 1 . 2]" 1
617 1 39 SER HA 1 41 TYR QE 5.000 2.500 6.000 5.288 4.808 5.891 . 0 0 "[ . 1 . 2]" 1
618 1 39 SER HB3 1 41 TYR QE 3.500 . 4.500 3.281 2.672 3.908 . 0 0 "[ . 1 . 2]" 1
619 1 39 SER HB2 1 41 TYR QD 5.000 2.500 6.000 3.107 2.799 3.854 . 0 0 "[ . 1 . 2]" 1
620 1 39 SER HB2 1 41 TYR QE 3.500 . 4.500 2.613 2.000 3.495 0.000 13 0 "[ . 1 . 2]" 1
621 1 39 SER HB2 1 54 VAL HB 2.000 . 2.800 2.688 2.319 2.820 0.020 15 0 "[ . 1 . 2]" 1
622 1 39 SER H 1 54 VAL H 5.000 2.500 6.000 3.169 2.847 3.659 . 0 0 "[ . 1 . 2]" 1
623 1 39 SER H 1 55 GLU HA 5.000 2.500 6.000 4.205 3.722 4.564 . 0 0 "[ . 1 . 2]" 1
624 1 40 TYR HA 1 41 TYR H 3.500 . 4.500 2.184 2.141 2.314 . 0 0 "[ . 1 . 2]" 1
625 1 40 TYR HA 1 53 HIS HA 3.500 . 4.500 3.068 2.731 3.310 . 0 0 "[ . 1 . 2]" 1
626 1 40 TYR HA 1 53 HIS QB 5.000 2.500 6.000 4.769 3.912 5.136 . 0 0 "[ . 1 . 2]" 1
627 1 40 TYR QD 1 53 HIS HA 5.000 2.500 6.000 4.487 3.136 5.140 . 0 0 "[ . 1 . 2]" 1
628 1 40 TYR QE 1 53 HIS QB 5.000 2.500 6.000 5.208 3.349 6.006 0.006 19 0 "[ . 1 . 2]" 1
629 1 40 TYR QE 1 53 HIS HD2 3.500 . 4.500 3.806 2.084 4.516 0.016 7 0 "[ . 1 . 2]" 1
630 1 41 TYR HA 1 42 LYS QG 3.500 . 4.500 4.065 3.687 4.547 0.047 8 0 "[ . 1 . 2]" 1
631 1 41 TYR HA 1 42 LYS H 3.500 . 4.500 2.173 2.146 2.199 . 0 0 "[ . 1 . 2]" 1
632 1 41 TYR HB3 1 42 LYS H 5.000 2.500 6.000 3.479 3.121 3.695 . 0 0 "[ . 1 . 2]" 1
633 1 41 TYR HB2 1 42 LYS HA 5.000 2.500 6.000 5.047 4.791 5.190 . 0 0 "[ . 1 . 2]" 1
634 1 41 TYR HB2 1 42 LYS H 5.000 2.500 6.000 4.403 4.186 4.526 . 0 0 "[ . 1 . 2]" 1
635 1 41 TYR QD 1 42 LYS H 5.000 2.500 6.000 3.931 3.530 4.436 . 0 0 "[ . 1 . 2]" 1
636 1 41 TYR HB2 1 52 LYS QG 5.000 2.500 6.000 2.704 2.391 3.743 0.109 2 0 "[ . 1 . 2]" 1
637 1 41 TYR HB2 1 52 LYS H 5.000 2.500 6.000 4.109 3.593 4.511 . 0 0 "[ . 1 . 2]" 1
638 1 41 TYR QD 1 52 LYS QG 5.000 2.500 6.000 3.836 2.906 4.858 . 0 0 "[ . 1 . 2]" 1
639 1 41 TYR QD 1 52 LYS H 5.000 2.500 6.000 5.650 5.051 5.994 . 0 0 "[ . 1 . 2]" 1
640 1 41 TYR H 1 53 HIS HA 5.000 2.500 6.000 3.323 2.962 3.733 . 0 0 "[ . 1 . 2]" 1
641 1 41 TYR H 1 53 HIS HD2 5.000 2.500 6.000 5.233 3.510 6.013 0.013 3 0 "[ . 1 . 2]" 1
642 1 41 TYR QD 1 54 VAL HB 2.500 . 3.500 3.238 2.877 3.540 0.040 13 0 "[ . 1 . 2]" 1
643 1 41 TYR QD 1 54 VAL MG2 2.000 . 2.800 2.045 1.827 2.551 . 0 0 "[ . 1 . 2]" 1
644 1 41 TYR QD 1 54 VAL H 5.000 2.500 6.000 4.115 3.679 4.447 . 0 0 "[ . 1 . 2]" 1
645 1 41 TYR QE 1 54 VAL HB 3.500 . 4.500 3.319 2.615 3.742 . 0 0 "[ . 1 . 2]" 1
646 1 41 TYR QE 1 54 VAL MG1 2.500 . 3.500 3.505 3.306 3.541 0.041 17 0 "[ . 1 . 2]" 1
647 1 41 TYR QE 1 54 VAL MG2 2.500 . 3.500 2.806 2.367 3.309 . 0 0 "[ . 1 . 2]" 1
648 1 41 TYR QE 1 54 VAL H 5.000 2.500 6.000 5.377 4.300 5.983 . 0 0 "[ . 1 . 2]" 1
649 1 42 LYS HA 1 43 CYS H 3.500 . 4.500 2.151 2.126 2.223 . 0 0 "[ . 1 . 2]" 1
650 1 42 LYS QB 1 43 CYS H 3.500 . 4.500 3.242 2.842 3.523 . 0 0 "[ . 1 . 2]" 1
651 1 42 LYS QG 1 43 CYS H 5.000 2.500 6.000 4.012 3.697 4.377 . 0 0 "[ . 1 . 2]" 1
652 1 42 LYS HA 1 51 ARG HA 2.500 . 3.500 1.966 1.821 2.217 . 0 0 "[ . 1 . 2]" 1
653 1 42 LYS HA 1 51 ARG HB3 3.500 . 4.500 4.026 3.204 4.510 0.010 7 0 "[ . 1 . 2]" 1
654 1 42 LYS QD 1 51 ARG QG 2.500 . 3.500 3.383 2.800 3.523 0.023 14 0 "[ . 1 . 2]" 1
655 1 42 LYS HA 1 52 LYS H 5.000 2.500 6.000 3.045 2.542 3.843 . 0 0 "[ . 1 . 2]" 1
656 1 43 CYS HA 1 44 THR MG 3.500 . 4.500 3.567 3.203 3.986 . 0 0 "[ . 1 . 2]" 1
657 1 43 CYS HA 1 44 THR H 2.500 . 3.500 2.156 2.111 2.201 . 0 0 "[ . 1 . 2]" 1
658 1 43 CYS HB3 1 44 THR H 3.500 . 4.500 4.312 4.178 4.419 . 0 0 "[ . 1 . 2]" 1
659 1 43 CYS HB2 1 44 THR H 5.000 2.500 6.000 4.033 3.811 4.269 . 0 0 "[ . 1 . 2]" 1
660 1 43 CYS H 1 44 THR H 5.000 2.500 6.000 4.510 4.417 4.586 . 0 0 "[ . 1 . 2]" 1
661 1 43 CYS HB3 1 50 VAL HB 3.500 . 4.500 2.208 1.987 2.512 0.013 4 0 "[ . 1 . 2]" 1
662 1 43 CYS HB3 1 50 VAL MG1 3.500 . 4.500 3.003 2.437 3.395 . 0 0 "[ . 1 . 2]" 1
663 1 43 CYS HB3 1 50 VAL MG2 3.500 . 4.500 3.872 3.696 4.141 . 0 0 "[ . 1 . 2]" 1
664 1 43 CYS HB3 1 50 VAL H 3.500 . 4.500 2.793 2.426 2.911 . 0 0 "[ . 1 . 2]" 1
665 1 43 CYS HB2 1 50 VAL HB 3.500 . 4.500 3.736 3.561 4.055 . 0 0 "[ . 1 . 2]" 1
666 1 43 CYS HB2 1 50 VAL MG1 3.500 . 4.500 3.909 3.345 4.287 . 0 0 "[ . 1 . 2]" 1
667 1 43 CYS HB2 1 50 VAL MG2 5.000 2.500 6.000 5.096 4.906 5.388 . 0 0 "[ . 1 . 2]" 1
668 1 43 CYS HB2 1 50 VAL H 3.500 . 4.500 4.449 4.134 4.522 0.022 4 0 "[ . 1 . 2]" 1
669 1 43 CYS H 1 50 VAL HB 5.000 2.500 6.000 3.763 3.483 4.058 . 0 0 "[ . 1 . 2]" 1
670 1 43 CYS H 1 50 VAL MG1 3.500 . 4.500 3.450 3.011 3.752 . 0 0 "[ . 1 . 2]" 1
671 1 43 CYS H 1 50 VAL H 3.500 . 4.500 3.387 3.108 3.666 . 0 0 "[ . 1 . 2]" 1
672 1 43 CYS H 1 51 ARG HA 3.500 . 4.500 2.921 2.608 3.435 . 0 0 "[ . 1 . 2]" 1
673 1 43 CYS HA 1 72 HIS HE1 5.000 2.500 6.000 4.685 4.527 4.902 . 0 0 "[ . 1 . 2]" 1
674 1 43 CYS HB2 1 72 HIS HE1 3.500 . 4.500 2.579 2.348 2.903 . 0 0 "[ . 1 . 2]" 1
675 1 43 CYS H 1 72 HIS HE1 3.500 . 4.500 4.356 4.072 4.514 0.014 6 0 "[ . 1 . 2]" 1
676 1 44 THR HA 1 45 THR H 3.500 . 4.500 2.372 2.299 2.523 . 0 0 "[ . 1 . 2]" 1
677 1 44 THR MG 1 45 THR H 5.000 2.500 6.000 3.919 3.519 4.153 . 0 0 "[ . 1 . 2]" 1
678 1 44 THR H 1 45 THR H 3.500 . 4.500 4.520 4.455 4.556 0.056 7 0 "[ . 1 . 2]" 1
679 1 45 THR HA 1 46 PRO QD 3.500 . 4.500 2.042 1.954 2.243 0.046 2 0 "[ . 1 . 2]" 1
680 1 45 THR HA 1 46 PRO QG 3.500 . 4.500 3.934 3.841 4.111 . 0 0 "[ . 1 . 2]" 1
681 1 45 THR MG 1 46 PRO QD 2.500 . 3.500 1.922 1.782 2.427 . 0 0 "[ . 1 . 2]" 1
682 1 45 THR HB 1 48 CYS HB3 3.500 . 4.500 1.974 1.927 1.996 0.073 7 0 "[ . 1 . 2]" 1
683 1 45 THR HB 1 48 CYS HB2 3.500 . 4.500 3.580 3.439 3.693 . 0 0 "[ . 1 . 2]" 1
684 1 45 THR HB 1 48 CYS H 5.000 2.500 6.000 2.798 2.490 3.059 0.010 15 0 "[ . 1 . 2]" 1
685 1 45 THR MG 1 48 CYS HA 5.000 2.500 6.000 5.520 4.443 5.798 . 0 0 "[ . 1 . 2]" 1
686 1 45 THR MG 1 48 CYS HB3 3.500 . 4.500 3.131 2.081 3.312 . 0 0 "[ . 1 . 2]" 1
687 1 45 THR MG 1 48 CYS HB2 3.500 . 4.500 4.403 3.537 4.572 0.072 7 0 "[ . 1 . 2]" 1
688 1 45 THR MG 1 48 CYS H 3.500 . 4.500 4.142 2.911 4.556 0.056 5 0 "[ . 1 . 2]" 1
689 1 45 THR H 1 48 CYS HB3 5.000 2.500 6.000 4.573 4.243 4.867 . 0 0 "[ . 1 . 2]" 1
690 1 45 THR H 1 48 CYS HB2 5.000 2.500 6.000 5.954 5.811 6.061 0.061 11 0 "[ . 1 . 2]" 1
691 1 45 THR H 1 48 CYS H 5.000 2.500 6.000 3.550 3.440 3.642 . 0 0 "[ . 1 . 2]" 1
692 1 45 THR HB 1 74 HIS HD2 3.500 . 4.500 2.965 2.751 3.229 . 0 0 "[ . 1 . 2]" 1
693 1 45 THR MG 1 74 HIS HB3 3.500 . 4.500 3.298 2.548 4.039 . 0 0 "[ . 1 . 2]" 1
694 1 45 THR MG 1 74 HIS HB2 3.500 . 4.500 3.355 2.656 4.025 . 0 0 "[ . 1 . 2]" 1
695 1 45 THR MG 1 74 HIS HD2 3.500 . 4.500 2.906 2.112 3.425 . 0 0 "[ . 1 . 2]" 1
696 1 45 THR H 1 74 HIS HD2 5.000 2.500 6.000 6.028 6.006 6.053 0.053 17 0 "[ . 1 . 2]" 1
697 1 46 PRO HA 1 47 GLY QA 3.500 . 4.500 4.014 3.906 4.260 . 0 0 "[ . 1 . 2]" 1
698 1 46 PRO HA 1 47 GLY H 2.500 . 3.500 2.734 2.351 3.562 0.062 8 0 "[ . 1 . 2]" 1
699 1 46 PRO QB 1 47 GLY H 5.000 2.500 6.000 3.434 2.363 3.899 0.137 8 0 "[ . 1 . 2]" 1
700 1 46 PRO HA 1 48 CYS H 3.500 . 4.500 4.133 3.935 4.501 0.001 16 0 "[ . 1 . 2]" 1
701 1 47 GLY HA3 1 48 CYS H 5.000 2.500 6.000 3.374 3.248 3.526 . 0 0 "[ . 1 . 2]" 1
702 1 47 GLY HA2 1 48 CYS H 5.000 2.500 6.000 3.191 2.920 3.353 . 0 0 "[ . 1 . 2]" 1
703 1 47 GLY H 1 48 CYS H 3.500 . 4.500 2.281 2.035 2.675 . 0 0 "[ . 1 . 2]" 1
704 1 48 CYS HA 1 49 GLY H 2.500 . 3.500 2.233 2.113 2.318 . 0 0 "[ . 1 . 2]" 1
705 1 48 CYS HB3 1 49 GLY H 3.500 . 4.500 4.062 3.959 4.180 . 0 0 "[ . 1 . 2]" 1
706 1 48 CYS HB2 1 49 GLY H 5.000 2.500 6.000 3.482 3.050 3.890 . 0 0 "[ . 1 . 2]" 1
707 1 48 CYS H 1 49 GLY H 5.000 2.500 6.000 4.393 4.290 4.431 . 0 0 "[ . 1 . 2]" 1
708 1 48 CYS HB2 1 72 HIS HA 3.500 . 4.500 3.704 3.314 4.376 . 0 0 "[ . 1 . 2]" 1
709 1 48 CYS HA 1 73 ASN QD 3.500 . 4.500 3.876 2.784 4.514 0.014 10 0 "[ . 1 . 2]" 1
710 1 48 CYS HA 1 74 HIS HD2 3.500 . 4.500 4.437 4.226 4.514 0.014 16 0 "[ . 1 . 2]" 1
711 1 48 CYS HB3 1 74 HIS HD2 3.500 . 4.500 2.002 1.963 2.155 0.037 11 0 "[ . 1 . 2]" 1
712 1 48 CYS HB2 1 74 HIS HD2 2.500 . 3.500 2.369 1.981 2.575 . 0 0 "[ . 1 . 2]" 1
713 1 48 CYS H 1 74 HIS HD2 5.000 2.500 6.000 4.613 4.429 4.776 . 0 0 "[ . 1 . 2]" 1
714 1 49 GLY QA 1 50 VAL H 3.500 . 4.500 2.142 2.115 2.163 . 0 0 "[ . 1 . 2]" 1
715 1 49 GLY H 1 50 VAL HB 5.000 2.500 6.000 5.070 4.905 5.157 . 0 0 "[ . 1 . 2]" 1
716 1 49 GLY H 1 50 VAL MG2 5.000 2.500 6.000 3.397 3.247 3.578 . 0 0 "[ . 1 . 2]" 1
717 1 49 GLY H 1 50 VAL H 3.500 . 4.500 3.859 3.712 3.946 . 0 0 "[ . 1 . 2]" 1
718 1 50 VAL HA 1 51 ARG HA 5.000 2.500 6.000 4.415 4.376 4.462 . 0 0 "[ . 1 . 2]" 1
719 1 50 VAL HA 1 51 ARG QG 3.500 . 4.500 4.015 3.353 4.511 0.011 11 0 "[ . 1 . 2]" 1
720 1 50 VAL HA 1 51 ARG H 2.000 . 2.800 2.368 2.273 2.421 . 0 0 "[ . 1 . 2]" 1
721 1 50 VAL HB 1 51 ARG H 5.000 2.500 6.000 3.943 3.816 4.075 . 0 0 "[ . 1 . 2]" 1
722 1 50 VAL MG1 1 51 ARG HA 3.500 . 4.500 3.389 3.217 3.575 . 0 0 "[ . 1 . 2]" 1
723 1 50 VAL MG1 1 51 ARG H 2.500 . 3.500 1.939 1.874 2.054 . 0 0 "[ . 1 . 2]" 1
724 1 50 VAL MG2 1 51 ARG H 2.500 . 3.500 3.524 3.308 3.557 0.057 1 0 "[ . 1 . 2]" 1
725 1 50 VAL MG1 1 52 LYS HA 5.000 2.500 6.000 4.430 4.112 4.669 . 0 0 "[ . 1 . 2]" 1
726 1 50 VAL MG1 1 68 TYR HA 5.000 2.500 6.000 3.919 3.301 4.370 . 0 0 "[ . 1 . 2]" 1
727 1 50 VAL MG1 1 68 TYR QD 2.500 . 3.500 3.174 2.760 3.531 0.031 16 0 "[ . 1 . 2]" 1
728 1 50 VAL MG1 1 68 TYR QE 3.500 . 4.500 4.442 4.233 4.539 0.039 16 0 "[ . 1 . 2]" 1
729 1 50 VAL MG2 1 68 TYR QD 5.000 2.500 6.000 5.144 4.773 5.478 . 0 0 "[ . 1 . 2]" 1
730 1 50 VAL HA 1 69 GLU H 5.000 2.500 6.000 5.659 5.055 6.018 0.018 9 0 "[ . 1 . 2]" 1
731 1 50 VAL MG1 1 69 GLU H 3.500 . 4.500 3.141 2.657 3.598 . 0 0 "[ . 1 . 2]" 1
732 1 50 VAL MG2 1 69 GLU H 5.000 2.500 6.000 5.209 4.686 5.557 . 0 0 "[ . 1 . 2]" 1
733 1 50 VAL HA 1 70 GLY QA 3.500 . 4.500 3.441 2.833 4.287 . 0 0 "[ . 1 . 2]" 1
734 1 50 VAL MG1 1 70 GLY QA 5.000 2.500 6.000 2.999 2.629 3.863 . 0 0 "[ . 1 . 2]" 1
735 1 50 VAL MG2 1 70 GLY HA3 3.500 . 4.500 2.496 2.026 3.467 . 0 0 "[ . 1 . 2]" 1
736 1 50 VAL MG2 1 70 GLY HA2 3.500 . 4.500 3.724 3.301 4.520 0.020 19 0 "[ . 1 . 2]" 1
737 1 50 VAL MG1 1 71 LYS H 5.000 2.500 6.000 4.365 3.620 5.120 . 0 0 "[ . 1 . 2]" 1
738 1 50 VAL MG2 1 71 LYS HA 3.500 . 4.500 3.067 2.641 3.348 . 0 0 "[ . 1 . 2]" 1
739 1 50 VAL MG2 1 71 LYS HB3 5.000 2.500 6.000 4.429 4.171 4.797 . 0 0 "[ . 1 . 2]" 1
740 1 50 VAL MG2 1 71 LYS H 3.500 . 4.500 2.861 1.980 3.654 0.020 1 0 "[ . 1 . 2]" 1
741 1 50 VAL HB 1 72 HIS HE1 3.500 . 4.500 2.387 2.079 2.721 . 0 0 "[ . 1 . 2]" 1
742 1 50 VAL MG1 1 72 HIS HD2 3.500 . 4.500 4.058 3.621 4.496 . 0 0 "[ . 1 . 2]" 1
743 1 50 VAL MG1 1 72 HIS HE1 2.500 . 3.500 2.931 2.591 3.174 . 0 0 "[ . 1 . 2]" 1
744 1 50 VAL MG1 1 72 HIS HE2 3.500 . 4.500 2.649 1.996 3.425 0.004 6 0 "[ . 1 . 2]" 1
745 1 50 VAL MG1 1 72 HIS H 5.000 2.500 6.000 4.948 4.591 5.243 . 0 0 "[ . 1 . 2]" 1
746 1 50 VAL MG2 1 72 HIS HA 2.500 . 3.500 2.803 2.292 3.071 . 0 0 "[ . 1 . 2]" 1
747 1 50 VAL MG2 1 72 HIS HB3 5.000 2.500 6.000 4.098 3.167 4.537 . 0 0 "[ . 1 . 2]" 1
748 1 50 VAL MG2 1 72 HIS HB2 3.500 . 4.500 4.395 3.867 4.521 0.021 14 0 "[ . 1 . 2]" 1
749 1 50 VAL MG2 1 72 HIS HD2 3.500 . 4.500 3.601 2.870 4.295 . 0 0 "[ . 1 . 2]" 1
750 1 50 VAL MG2 1 72 HIS HE1 3.500 . 4.500 3.421 3.117 3.733 . 0 0 "[ . 1 . 2]" 1
751 1 50 VAL MG2 1 72 HIS HE2 5.000 2.500 6.000 3.489 2.801 4.242 . 0 0 "[ . 1 . 2]" 1
752 1 50 VAL MG2 1 72 HIS H 3.500 . 4.500 3.485 3.007 3.744 . 0 0 "[ . 1 . 2]" 1
753 1 50 VAL MG2 1 73 ASN H 3.500 . 4.500 4.372 4.030 4.522 0.022 5 0 "[ . 1 . 2]" 1
754 1 50 VAL MG2 1 74 HIS HD2 5.000 2.500 6.000 5.272 4.843 5.479 . 0 0 "[ . 1 . 2]" 1
755 1 51 ARG HA 1 52 LYS H 3.500 . 4.500 2.320 2.186 2.590 . 0 0 "[ . 1 . 2]" 1
756 1 51 ARG H 1 69 GLU HB3 3.500 . 4.500 4.305 3.208 4.517 0.017 14 0 "[ . 1 . 2]" 1
757 1 51 ARG H 1 69 GLU H 3.500 . 4.500 3.625 3.140 3.970 . 0 0 "[ . 1 . 2]" 1
758 1 52 LYS HA 1 53 HIS H 2.500 . 3.500 2.259 2.181 2.385 . 0 0 "[ . 1 . 2]" 1
759 1 52 LYS HB3 1 53 HIS H 5.000 2.500 6.000 4.124 3.913 4.249 . 0 0 "[ . 1 . 2]" 1
760 1 52 LYS HB2 1 53 HIS H 5.000 2.500 6.000 3.561 2.602 4.130 . 0 0 "[ . 1 . 2]" 1
761 1 52 LYS HG3 1 53 HIS H 5.000 2.500 6.000 3.005 2.493 3.852 0.007 7 0 "[ . 1 . 2]" 1
762 1 52 LYS HG2 1 53 HIS H 5.000 2.500 6.000 3.629 2.435 4.886 0.065 12 0 "[ . 1 . 2]" 1
763 1 52 LYS QD 1 54 VAL MG2 3.500 . 4.500 3.520 2.195 4.140 . 0 0 "[ . 1 . 2]" 1
764 1 52 LYS QE 1 54 VAL MG2 2.500 . 3.500 2.751 1.915 3.554 0.054 12 0 "[ . 1 . 2]" 1
765 1 52 LYS HD3 1 54 VAL MG2 5.000 2.500 6.000 4.494 2.483 4.894 0.017 12 0 "[ . 1 . 2]" 1
766 1 52 LYS HD2 1 54 VAL MG2 5.000 2.500 6.000 3.719 2.445 4.468 0.055 12 0 "[ . 1 . 2]" 1
767 1 52 LYS HG3 1 54 VAL MG2 3.500 . 4.500 3.407 2.657 4.252 . 0 0 "[ . 1 . 2]" 1
768 1 52 LYS HG2 1 54 VAL MG2 3.500 . 4.500 3.138 2.420 4.386 . 0 0 "[ . 1 . 2]" 1
769 1 52 LYS HA 1 66 THR MG 3.500 . 4.500 4.527 4.505 4.555 0.055 17 0 "[ . 1 . 2]" 1
770 1 52 LYS QB 1 66 THR MG 5.000 2.500 6.000 3.470 2.543 4.008 . 0 0 "[ . 1 . 2]" 1
771 1 52 LYS QE 1 66 THR MG 5.000 2.500 6.000 2.933 2.471 3.630 0.029 7 0 "[ . 1 . 2]" 1
772 1 52 LYS HD3 1 66 THR MG 3.500 . 4.500 3.303 1.979 4.394 0.021 12 0 "[ . 1 . 2]" 1
773 1 52 LYS HD2 1 66 THR MG 3.500 . 4.500 2.261 1.968 3.492 0.032 16 0 "[ . 1 . 2]" 1
774 1 52 LYS HG3 1 66 THR MG 3.500 . 4.500 2.561 2.106 3.712 . 0 0 "[ . 1 . 2]" 1
775 1 52 LYS HG2 1 66 THR MG 3.500 . 4.500 3.353 2.462 4.515 0.015 20 0 "[ . 1 . 2]" 1
776 1 52 LYS HA 1 68 TYR HA 3.500 . 4.500 2.734 2.388 3.160 . 0 0 "[ . 1 . 2]" 1
777 1 52 LYS HA 1 68 TYR QD 3.500 . 4.500 4.124 3.270 4.517 0.017 9 0 "[ . 1 . 2]" 1
778 1 52 LYS HA 1 68 TYR QE 5.000 2.500 6.000 5.271 4.542 5.744 . 0 0 "[ . 1 . 2]" 1
779 1 52 LYS QB 1 68 TYR QE 2.500 . 3.500 3.190 2.805 3.372 . 0 0 "[ . 1 . 2]" 1
780 1 52 LYS HB3 1 68 TYR QD 3.500 . 4.500 3.992 2.709 4.521 0.021 19 0 "[ . 1 . 2]" 1
781 1 52 LYS HB2 1 68 TYR QD 3.500 . 4.500 3.034 2.290 3.743 . 0 0 "[ . 1 . 2]" 1
782 1 52 LYS HD3 1 68 TYR QD 5.000 2.500 6.000 3.738 3.087 5.186 . 0 0 "[ . 1 . 2]" 1
783 1 52 LYS HD3 1 68 TYR QE 3.500 . 4.500 2.515 1.992 4.267 0.008 1 0 "[ . 1 . 2]" 1
784 1 52 LYS HD2 1 68 TYR QD 5.000 2.500 6.000 4.199 3.456 5.403 . 0 0 "[ . 1 . 2]" 1
785 1 52 LYS HD2 1 68 TYR QE 3.500 . 4.500 3.051 2.006 4.503 0.003 12 0 "[ . 1 . 2]" 1
786 1 52 LYS QG 1 68 TYR QE 3.500 . 4.500 3.819 2.519 4.321 . 0 0 "[ . 1 . 2]" 1
787 1 52 LYS HG3 1 68 TYR QE 5.000 2.500 6.000 4.161 2.552 5.109 . 0 0 "[ . 1 . 2]" 1
788 1 52 LYS HG2 1 68 TYR QE 5.000 2.500 6.000 4.671 3.884 5.354 . 0 0 "[ . 1 . 2]" 1
789 1 52 LYS HA 1 69 GLU H 5.000 2.500 6.000 3.083 2.685 3.508 . 0 0 "[ . 1 . 2]" 1
790 1 53 HIS HA 1 54 VAL MG1 5.000 2.500 6.000 5.420 5.393 5.453 . 0 0 "[ . 1 . 2]" 1
791 1 53 HIS HA 1 54 VAL MG2 3.500 . 4.500 3.347 3.186 3.724 . 0 0 "[ . 1 . 2]" 1
792 1 53 HIS HA 1 54 VAL H 2.500 . 3.500 2.210 2.162 2.258 . 0 0 "[ . 1 . 2]" 1
793 1 53 HIS H 1 66 THR HA 5.000 2.500 6.000 4.255 4.053 4.588 . 0 0 "[ . 1 . 2]" 1
794 1 53 HIS H 1 66 THR MG 5.000 2.500 6.000 3.755 3.426 4.133 . 0 0 "[ . 1 . 2]" 1
795 1 53 HIS H 1 67 THR HB 3.500 . 4.500 3.060 2.891 3.270 . 0 0 "[ . 1 . 2]" 1
796 1 53 HIS H 1 67 THR MG 3.500 . 4.500 4.461 3.893 4.530 0.030 16 0 "[ . 1 . 2]" 1
797 1 53 HIS H 1 67 THR H 3.500 . 4.500 2.634 2.463 2.938 . 0 0 "[ . 1 . 2]" 1
798 1 53 HIS H 1 68 TYR HA 3.500 . 4.500 4.058 3.796 4.543 0.043 16 0 "[ . 1 . 2]" 1
799 1 53 HIS H 1 69 GLU H 5.000 2.500 6.000 4.852 4.424 5.218 . 0 0 "[ . 1 . 2]" 1
800 1 54 VAL HA 1 55 GLU H 2.500 . 3.500 2.155 2.133 2.174 . 0 0 "[ . 1 . 2]" 1
801 1 54 VAL HB 1 55 GLU H 5.000 2.500 6.000 4.212 4.134 4.335 . 0 0 "[ . 1 . 2]" 1
802 1 54 VAL MG1 1 55 GLU H 2.500 . 3.500 2.774 2.688 2.856 . 0 0 "[ . 1 . 2]" 1
803 1 54 VAL MG2 1 55 GLU H 3.500 . 4.500 4.171 4.011 4.228 . 0 0 "[ . 1 . 2]" 1
804 1 54 VAL MG1 1 56 ARG HE 5.000 2.500 6.000 4.347 3.056 6.004 0.004 16 0 "[ . 1 . 2]" 1
805 1 54 VAL MG1 1 56 ARG H 5.000 2.500 6.000 4.883 4.677 5.200 . 0 0 "[ . 1 . 2]" 1
806 1 54 VAL HA 1 64 VAL MG1 5.000 2.500 6.000 3.375 3.093 3.633 . 0 0 "[ . 1 . 2]" 1
807 1 54 VAL HA 1 64 VAL MG2 5.000 2.500 6.000 5.867 5.633 6.021 0.021 13 0 "[ . 1 . 2]" 1
808 1 54 VAL MG1 1 64 VAL MG1 2.000 . 2.800 1.908 1.730 2.191 . 0 0 "[ . 1 . 2]" 1
809 1 54 VAL HA 1 66 THR MG 5.000 2.500 6.000 3.569 3.153 3.845 . 0 0 "[ . 1 . 2]" 1
810 1 54 VAL MG1 1 66 THR HA 5.000 2.500 6.000 4.144 3.804 4.376 . 0 0 "[ . 1 . 2]" 1
811 1 54 VAL MG1 1 66 THR MG 2.500 . 3.500 3.491 3.304 3.521 0.021 2 0 "[ . 1 . 2]" 1
812 1 54 VAL MG2 1 66 THR HA 3.500 . 4.500 3.504 3.210 3.792 . 0 0 "[ . 1 . 2]" 1
813 1 54 VAL MG2 1 66 THR MG 2.500 . 3.500 2.399 1.956 2.648 . 0 0 "[ . 1 . 2]" 1
814 1 54 VAL MG2 1 67 THR H 3.500 . 4.500 4.300 3.994 4.511 0.011 2 0 "[ . 1 . 2]" 1
815 1 55 GLU HA 1 56 ARG QB 3.500 . 4.500 4.303 4.118 4.514 0.014 9 0 "[ . 1 . 2]" 1
816 1 55 GLU HA 1 56 ARG H 2.500 . 3.500 2.327 2.290 2.458 . 0 0 "[ . 1 . 2]" 1
817 1 55 GLU QB 1 56 ARG H 5.000 2.500 6.000 2.848 2.475 3.338 0.025 2 0 "[ . 1 . 2]" 1
818 1 55 GLU QG 1 56 ARG H 5.000 2.500 6.000 3.240 2.420 4.316 0.080 5 0 "[ . 1 . 2]" 1
819 1 55 GLU H 1 64 VAL MG1 3.500 . 4.500 2.893 2.629 3.262 . 0 0 "[ . 1 . 2]" 1
820 1 55 GLU HA 1 65 VAL MG1 5.000 2.500 6.000 4.967 4.563 5.726 . 0 0 "[ . 1 . 2]" 1
821 1 55 GLU QG 1 65 VAL MG1 3.500 . 4.500 4.521 4.397 4.547 0.047 3 0 "[ . 1 . 2]" 1
822 1 55 GLU QG 1 65 VAL MG2 5.000 2.500 6.000 3.447 2.484 4.109 0.016 2 0 "[ . 1 . 2]" 1
823 1 55 GLU H 1 65 VAL MG1 3.500 . 4.500 3.883 3.564 4.357 . 0 0 "[ . 1 . 2]" 1
824 1 55 GLU H 1 65 VAL H 3.500 . 4.500 2.704 2.505 2.919 . 0 0 "[ . 1 . 2]" 1
825 1 55 GLU H 1 66 THR HA 3.500 . 4.500 4.175 3.748 4.505 0.005 16 0 "[ . 1 . 2]" 1
826 1 56 ARG HA 1 57 ALA H 2.500 . 3.500 2.334 2.136 2.478 . 0 0 "[ . 1 . 2]" 1
827 1 56 ARG QB 1 57 ALA H 2.500 . 3.500 2.691 2.312 3.455 . 0 0 "[ . 1 . 2]" 1
828 1 56 ARG HA 1 64 VAL MG2 5.000 2.500 6.000 3.296 3.114 3.433 . 0 0 "[ . 1 . 2]" 1
829 1 56 ARG QB 1 64 VAL MG2 3.500 . 4.500 4.068 3.527 4.458 . 0 0 "[ . 1 . 2]" 1
830 1 56 ARG HD3 1 64 VAL MG2 5.000 2.500 6.000 4.737 3.810 5.332 . 0 0 "[ . 1 . 2]" 1
831 1 56 ARG HD2 1 64 VAL MG2 5.000 2.500 6.000 4.313 2.909 5.326 . 0 0 "[ . 1 . 2]" 1
832 1 56 ARG QG 1 64 VAL HA 5.000 2.500 6.000 3.311 2.701 3.864 . 0 0 "[ . 1 . 2]" 1
833 1 56 ARG QG 1 64 VAL MG1 3.500 . 4.500 3.134 2.667 3.548 . 0 0 "[ . 1 . 2]" 1
834 1 56 ARG QG 1 64 VAL MG2 2.500 . 3.500 2.491 2.047 2.829 . 0 0 "[ . 1 . 2]" 1
835 1 57 ALA HA 1 58 ALA H 2.000 . 2.800 2.138 2.099 2.223 . 0 0 "[ . 1 . 2]" 1
836 1 57 ALA MB 1 58 ALA H 2.500 . 3.500 3.109 2.835 3.276 . 0 0 "[ . 1 . 2]" 1
837 1 57 ALA H 1 58 ALA H 5.000 2.500 6.000 4.480 4.378 4.606 . 0 0 "[ . 1 . 2]" 1
838 1 57 ALA MB 1 59 THR H 2.500 . 3.500 2.948 2.328 3.373 . 0 0 "[ . 1 . 2]" 1
839 1 57 ALA MB 1 60 ASP QB 2.500 . 3.500 2.062 1.864 2.491 . 0 0 "[ . 1 . 2]" 1
840 1 57 ALA MB 1 60 ASP H 2.500 . 3.500 2.575 1.846 3.182 . 0 0 "[ . 1 . 2]" 1
841 1 57 ALA MB 1 63 ALA HA 5.000 2.500 6.000 4.575 4.281 5.108 . 0 0 "[ . 1 . 2]" 1
842 1 57 ALA MB 1 63 ALA MB 2.000 . 2.800 2.135 1.872 2.516 . 0 0 "[ . 1 . 2]" 1
843 1 57 ALA MB 1 63 ALA H 3.500 . 4.500 3.493 3.042 3.836 . 0 0 "[ . 1 . 2]" 1
844 1 57 ALA H 1 63 ALA MB 3.500 . 4.500 3.336 3.021 4.189 . 0 0 "[ . 1 . 2]" 1
845 1 57 ALA H 1 63 ALA H 3.500 . 4.500 3.978 3.407 4.447 . 0 0 "[ . 1 . 2]" 1
846 1 57 ALA MB 1 64 VAL HA 5.000 2.500 6.000 4.456 4.117 4.706 . 0 0 "[ . 1 . 2]" 1
847 1 57 ALA H 1 64 VAL HA 3.500 . 4.500 3.658 3.002 3.965 . 0 0 "[ . 1 . 2]" 1
848 1 57 ALA H 1 64 VAL MG1 5.000 2.500 6.000 5.161 4.627 5.516 . 0 0 "[ . 1 . 2]" 1
849 1 57 ALA H 1 64 VAL MG2 3.500 . 4.500 4.377 4.134 4.512 0.012 5 0 "[ . 1 . 2]" 1
850 1 57 ALA MB 1 65 VAL MG1 2.500 . 3.500 3.433 3.158 3.541 0.041 18 0 "[ . 1 . 2]" 1
851 1 57 ALA H 1 65 VAL MG1 5.000 2.500 6.000 4.103 3.135 4.614 . 0 0 "[ . 1 . 2]" 1
852 1 58 ALA HA 1 59 THR H 3.500 . 4.500 3.510 3.341 3.577 . 0 0 "[ . 1 . 2]" 1
853 1 58 ALA MB 1 59 THR HA 3.500 . 4.500 3.882 3.738 4.178 . 0 0 "[ . 1 . 2]" 1
854 1 58 ALA MB 1 59 THR MG 2.500 . 3.500 3.293 3.043 3.507 0.007 5 0 "[ . 1 . 2]" 1
855 1 58 ALA MB 1 59 THR H 2.500 . 3.500 2.686 2.281 3.272 . 0 0 "[ . 1 . 2]" 1
856 1 58 ALA H 1 59 THR MG 5.000 2.500 6.000 5.010 3.686 5.526 . 0 0 "[ . 1 . 2]" 1
857 1 58 ALA H 1 59 THR H 2.500 . 3.500 2.920 2.549 3.073 . 0 0 "[ . 1 . 2]" 1
858 1 58 ALA HA 1 60 ASP H 3.500 . 4.500 4.063 3.720 4.525 0.025 8 0 "[ . 1 . 2]" 1
859 1 58 ALA H 1 60 ASP H 5.000 2.500 6.000 4.148 3.960 4.356 . 0 0 "[ . 1 . 2]" 1
860 1 59 THR HA 1 60 ASP H 3.500 . 4.500 3.184 2.899 3.493 . 0 0 "[ . 1 . 2]" 1
861 1 59 THR HB 1 60 ASP H 5.000 2.500 6.000 4.081 3.432 4.613 . 0 0 "[ . 1 . 2]" 1
862 1 59 THR MG 1 60 ASP H 5.000 2.500 6.000 4.149 2.479 4.486 0.021 5 0 "[ . 1 . 2]" 1
863 1 59 THR H 1 60 ASP H 2.500 . 3.500 2.502 2.169 2.943 . 0 0 "[ . 1 . 2]" 1
864 1 60 ASP HA 1 61 PRO HD3 2.500 . 3.500 2.453 2.016 2.930 . 0 0 "[ . 1 . 2]" 1
865 1 60 ASP HA 1 61 PRO HD2 2.500 . 3.500 2.236 1.920 2.561 . 0 0 "[ . 1 . 2]" 1
866 1 60 ASP HA 1 61 PRO QG 3.500 . 4.500 3.889 3.760 4.121 . 0 0 "[ . 1 . 2]" 1
867 1 60 ASP QB 1 61 PRO QD 3.500 . 4.500 3.810 3.757 3.848 . 0 0 "[ . 1 . 2]" 1
868 1 60 ASP H 1 61 PRO QD 3.500 . 4.500 3.241 2.366 3.786 . 0 0 "[ . 1 . 2]" 1
869 1 60 ASP QB 1 63 ALA H 3.500 . 4.500 2.966 2.555 3.299 . 0 0 "[ . 1 . 2]" 1
870 1 60 ASP HB3 1 63 ALA MB 2.500 . 3.500 2.105 1.848 2.341 . 0 0 "[ . 1 . 2]" 1
871 1 60 ASP HB2 1 63 ALA MB 2.500 . 3.500 3.334 2.997 3.512 0.012 13 0 "[ . 1 . 2]" 1
872 1 60 ASP H 1 63 ALA MB 5.000 2.500 6.000 4.551 4.149 4.838 . 0 0 "[ . 1 . 2]" 1
873 1 61 PRO HA 1 62 LYS H 3.500 . 4.500 3.441 3.384 3.483 . 0 0 "[ . 1 . 2]" 1
874 1 61 PRO QB 1 62 LYS H 3.500 . 4.500 3.315 2.992 3.628 . 0 0 "[ . 1 . 2]" 1
875 1 61 PRO QD 1 62 LYS H 3.500 . 4.500 2.707 2.393 2.977 . 0 0 "[ . 1 . 2]" 1
876 1 61 PRO QG 1 62 LYS H 3.500 . 4.500 3.408 2.677 4.059 . 0 0 "[ . 1 . 2]" 1
877 1 62 LYS HA 1 63 ALA H 3.500 . 4.500 3.421 3.301 3.482 . 0 0 "[ . 1 . 2]" 1
878 1 62 LYS QB 1 63 ALA H 3.500 . 4.500 3.272 2.955 3.718 . 0 0 "[ . 1 . 2]" 1
879 1 62 LYS H 1 63 ALA H 2.500 . 3.500 2.315 2.180 2.483 . 0 0 "[ . 1 . 2]" 1
880 1 63 ALA HA 1 64 VAL MG1 5.000 2.500 6.000 5.501 5.426 5.726 . 0 0 "[ . 1 . 2]" 1
881 1 63 ALA HA 1 64 VAL MG2 3.500 . 4.500 3.671 3.469 4.202 . 0 0 "[ . 1 . 2]" 1
882 1 63 ALA HA 1 64 VAL H 2.500 . 3.500 2.385 2.144 3.553 0.053 4 0 "[ . 1 . 2]" 1
883 1 63 ALA MB 1 64 VAL MG2 5.000 2.500 6.000 4.218 3.792 4.668 . 0 0 "[ . 1 . 2]" 1
884 1 63 ALA MB 1 64 VAL H 2.500 . 3.500 3.007 1.964 3.669 0.169 5 0 "[ . 1 . 2]" 1
885 1 63 ALA H 1 64 VAL MG2 5.000 2.500 6.000 4.194 3.578 4.491 . 0 0 "[ . 1 . 2]" 1
886 1 63 ALA MB 1 65 VAL MG1 3.500 . 4.500 3.938 3.642 4.164 . 0 0 "[ . 1 . 2]" 1
887 1 64 VAL HA 1 65 VAL HB 5.000 2.500 6.000 5.617 5.525 5.671 . 0 0 "[ . 1 . 2]" 1
888 1 64 VAL HA 1 65 VAL H 3.500 . 4.500 2.212 2.153 2.262 . 0 0 "[ . 1 . 2]" 1
889 1 64 VAL HB 1 65 VAL H 5.000 2.500 6.000 3.890 3.732 4.164 . 0 0 "[ . 1 . 2]" 1
890 1 64 VAL MG1 1 65 VAL H 3.500 . 4.500 2.242 2.061 2.591 . 0 0 "[ . 1 . 2]" 1
891 1 64 VAL MG2 1 65 VAL H 3.500 . 4.500 4.004 3.917 4.134 . 0 0 "[ . 1 . 2]" 1
892 1 65 VAL HA 1 66 THR H 2.000 . 2.800 2.237 2.167 2.272 . 0 0 "[ . 1 . 2]" 1
893 1 65 VAL HB 1 66 THR H 2.500 . 3.500 3.053 2.913 3.515 0.015 9 0 "[ . 1 . 2]" 1
894 1 65 VAL MG1 1 66 THR H 3.500 . 4.500 4.160 4.035 4.371 . 0 0 "[ . 1 . 2]" 1
895 1 65 VAL MG2 1 66 THR HA 5.000 2.500 6.000 3.469 3.328 3.601 . 0 0 "[ . 1 . 2]" 1
896 1 65 VAL MG2 1 66 THR H 2.500 . 3.500 3.431 3.206 3.526 0.026 9 0 "[ . 1 . 2]" 1
897 1 66 THR HA 1 67 THR H 2.500 . 3.500 2.134 2.116 2.168 . 0 0 "[ . 1 . 2]" 1
898 1 66 THR HB 1 67 THR H 3.500 . 4.500 3.949 3.749 4.187 . 0 0 "[ . 1 . 2]" 1
899 1 66 THR MG 1 67 THR H 2.500 . 3.500 2.746 2.416 2.985 . 0 0 "[ . 1 . 2]" 1
900 1 66 THR HB 1 68 TYR QD 5.000 2.500 6.000 4.365 3.614 4.946 . 0 0 "[ . 1 . 2]" 1
901 1 66 THR HB 1 68 TYR QE 5.000 2.500 6.000 3.554 2.779 4.471 . 0 0 "[ . 1 . 2]" 1
902 1 66 THR MG 1 68 TYR QD 3.500 . 4.500 3.849 2.743 4.310 . 0 0 "[ . 1 . 2]" 1
903 1 66 THR MG 1 68 TYR QE 2.500 . 3.500 3.014 1.841 3.511 0.011 7 0 "[ . 1 . 2]" 1
904 1 67 THR HA 1 68 TYR QD 3.500 . 4.500 3.991 3.362 4.592 0.092 16 0 "[ . 1 . 2]" 1
905 1 67 THR HA 1 68 TYR H 2.000 . 2.800 2.168 2.134 2.193 . 0 0 "[ . 1 . 2]" 1
906 1 67 THR HB 1 68 TYR H 3.500 . 4.500 3.906 3.716 4.244 . 0 0 "[ . 1 . 2]" 1
907 1 67 THR MG 1 68 TYR HA 5.000 2.500 6.000 4.325 3.831 4.682 . 0 0 "[ . 1 . 2]" 1
908 1 67 THR MG 1 68 TYR QD 5.000 2.500 6.000 4.917 4.566 5.259 . 0 0 "[ . 1 . 2]" 1
909 1 67 THR MG 1 68 TYR H 2.500 . 3.500 2.651 2.456 2.853 . 0 0 "[ . 1 . 2]" 1
910 1 67 THR H 1 68 TYR H 3.500 . 4.500 4.375 4.324 4.456 . 0 0 "[ . 1 . 2]" 1
911 1 67 THR MG 1 69 GLU QG 3.500 . 4.500 3.386 2.743 4.497 . 0 0 "[ . 1 . 2]" 1
912 1 68 TYR HA 1 69 GLU H 2.500 . 3.500 2.138 2.116 2.151 . 0 0 "[ . 1 . 2]" 1
913 1 68 TYR HB3 1 69 GLU H 3.500 . 4.500 3.448 3.261 3.643 . 0 0 "[ . 1 . 2]" 1
914 1 68 TYR QD 1 69 GLU H 3.500 . 4.500 3.934 3.606 4.424 . 0 0 "[ . 1 . 2]" 1
915 1 69 GLU HA 1 70 GLY QA 5.000 2.500 6.000 3.896 3.886 3.914 . 0 0 "[ . 1 . 2]" 1
916 1 69 GLU HA 1 70 GLY H 2.000 . 2.800 2.175 2.144 2.222 . 0 0 "[ . 1 . 2]" 1
917 1 69 GLU HB3 1 70 GLY H 3.500 . 4.500 3.831 3.695 4.168 . 0 0 "[ . 1 . 2]" 1
918 1 69 GLU QG 1 70 GLY H 3.500 . 4.500 4.133 2.826 4.498 . 0 0 "[ . 1 . 2]" 1
919 1 69 GLU H 1 70 GLY H 5.000 2.500 6.000 4.141 4.041 4.230 . 0 0 "[ . 1 . 2]" 1
920 1 70 GLY QA 1 71 LYS HA 5.000 2.500 6.000 3.974 3.943 4.000 . 0 0 "[ . 1 . 2]" 1
921 1 70 GLY HA3 1 71 LYS H 2.500 . 3.500 2.732 2.249 3.145 . 0 0 "[ . 1 . 2]" 1
922 1 70 GLY HA2 1 71 LYS H 2.500 . 3.500 2.454 2.148 2.944 . 0 0 "[ . 1 . 2]" 1
923 1 70 GLY H 1 71 LYS H 3.500 . 4.500 4.247 3.881 4.492 . 0 0 "[ . 1 . 2]" 1
924 1 71 LYS HA 1 72 HIS HD2 3.500 . 4.500 3.464 2.426 4.483 . 0 0 "[ . 1 . 2]" 1
925 1 71 LYS HA 1 72 HIS H 2.500 . 3.500 2.363 2.188 2.574 . 0 0 "[ . 1 . 2]" 1
926 1 71 LYS HB3 1 72 HIS H 3.500 . 4.500 3.233 2.376 3.966 . 0 0 "[ . 1 . 2]" 1
927 1 71 LYS HB2 1 72 HIS H 3.500 . 4.500 3.954 2.136 4.332 . 0 0 "[ . 1 . 2]" 1
928 1 71 LYS HG3 1 72 HIS H 3.500 . 4.500 3.391 2.010 4.518 0.018 5 0 "[ . 1 . 2]" 1
929 1 71 LYS HG2 1 72 HIS H 3.500 . 4.500 3.072 1.987 4.513 0.013 17 0 "[ . 1 . 2]" 1
930 1 72 HIS HA 1 73 ASN H 2.500 . 3.500 2.169 2.132 2.302 . 0 0 "[ . 1 . 2]" 1
931 1 72 HIS HB3 1 73 ASN H 3.500 . 4.500 3.216 2.826 3.500 . 0 0 "[ . 1 . 2]" 1
932 1 72 HIS HB2 1 73 ASN H 3.500 . 4.500 4.051 3.466 4.285 . 0 0 "[ . 1 . 2]" 1
933 1 72 HIS HA 1 74 HIS HD2 3.500 . 4.500 3.883 3.208 4.510 0.010 19 0 "[ . 1 . 2]" 1
934 1 72 HIS HA 1 74 HIS H 3.500 . 4.500 4.164 3.788 4.510 0.010 10 0 "[ . 1 . 2]" 1
935 1 72 HIS HB3 1 74 HIS HD2 3.500 . 4.500 3.163 2.617 3.742 . 0 0 "[ . 1 . 2]" 1
936 1 72 HIS HB3 1 74 HIS H 3.500 . 4.500 3.205 2.759 3.585 . 0 0 "[ . 1 . 2]" 1
937 1 72 HIS HB2 1 74 HIS H 3.500 . 4.500 3.503 2.534 3.978 . 0 0 "[ . 1 . 2]" 1
938 1 73 ASN HA 1 74 HIS HD2 5.000 2.500 6.000 5.146 4.343 5.636 . 0 0 "[ . 1 . 2]" 1
939 1 73 ASN HA 1 74 HIS H 3.500 . 4.500 2.746 2.500 3.324 . 0 0 "[ . 1 . 2]" 1
940 1 73 ASN QB 1 74 HIS H 3.500 . 4.500 3.940 3.747 4.064 . 0 0 "[ . 1 . 2]" 1
941 1 73 ASN H 1 74 HIS HD2 2.500 . 3.500 3.043 2.365 3.528 0.028 15 0 "[ . 1 . 2]" 1
942 1 73 ASN H 1 74 HIS H 3.500 . 4.500 3.118 2.462 3.434 . 0 0 "[ . 1 . 2]" 1
943 1 74 HIS HA 1 75 ASP H 2.500 . 3.500 2.482 2.234 3.324 . 0 0 "[ . 1 . 2]" 1
944 1 74 HIS HB3 1 75 ASP H 3.500 . 4.500 4.074 3.339 4.599 0.099 2 0 "[ . 1 . 2]" 1
945 1 74 HIS HB2 1 75 ASP H 3.500 . 4.500 3.151 1.909 4.424 0.091 8 0 "[ . 1 . 2]" 1
946 1 74 HIS HE1 1 76 LEU HA 5.000 2.500 6.000 4.121 2.673 5.098 . 0 0 "[ . 1 . 2]" 1
947 1 74 HIS HE1 1 76 LEU MD1 5.000 2.500 6.000 5.112 4.277 6.003 0.003 17 0 "[ . 1 . 2]" 1
948 1 74 HIS HE1 1 76 LEU MD2 5.000 2.500 6.000 4.863 3.647 6.037 0.037 17 0 "[ . 1 . 2]" 1
949 1 74 HIS HE1 1 77 PRO HD3 3.500 . 4.500 2.948 1.990 3.447 0.010 19 0 "[ . 1 . 2]" 1
950 1 74 HIS HE1 1 77 PRO HD2 3.500 . 4.500 4.153 3.153 4.526 0.026 8 0 "[ . 1 . 2]" 1
951 1 74 HIS HE1 1 77 PRO QG 3.500 . 4.500 3.361 2.109 4.214 . 0 0 "[ . 1 . 2]" 1
952 1 75 ASP HA 1 76 LEU H 2.500 . 3.500 3.019 2.357 3.550 0.050 19 0 "[ . 1 . 2]" 1
953 1 75 ASP HB3 1 76 LEU H 2.500 . 3.500 2.712 1.895 3.614 0.114 10 0 "[ . 1 . 2]" 1
954 1 75 ASP HB2 1 76 LEU H 3.500 . 4.500 3.263 2.104 4.082 . 0 0 "[ . 1 . 2]" 1
955 1 75 ASP H 1 76 LEU H 5.000 2.500 6.000 4.018 3.023 4.646 . 0 0 "[ . 1 . 2]" 1
956 1 76 LEU HA 1 77 PRO QD 2.000 . 2.800 1.948 1.809 2.190 . 0 0 "[ . 1 . 2]" 1
957 1 76 LEU HA 1 77 PRO QG 3.500 . 4.500 3.831 3.570 4.114 . 0 0 "[ . 1 . 2]" 1
958 1 76 LEU HB3 1 77 PRO HD3 3.500 . 4.500 4.328 3.384 4.551 0.051 16 0 "[ . 1 . 2]" 1
959 1 76 LEU HB3 1 77 PRO HD2 3.500 . 4.500 3.832 1.994 4.314 0.006 19 0 "[ . 1 . 2]" 1
960 1 76 LEU HB2 1 77 PRO HD3 5.000 2.500 6.000 4.581 2.489 5.100 0.011 20 0 "[ . 1 . 2]" 1
961 1 76 LEU HB2 1 77 PRO HD2 5.000 2.500 6.000 4.433 2.389 5.189 0.111 10 0 "[ . 1 . 2]" 1
962 1 76 LEU QD 1 77 PRO QD 3.500 . 4.500 2.199 1.959 2.811 0.041 9 0 "[ . 1 . 2]" 1
963 1 76 LEU QD 1 77 PRO QG 5.000 2.500 6.000 3.642 3.079 4.194 . 0 0 "[ . 1 . 2]" 1
964 1 76 LEU MD1 1 77 PRO QD 2.500 . 3.500 2.412 2.002 3.577 0.077 17 0 "[ . 1 . 2]" 1
965 1 76 LEU MD2 1 77 PRO QD 2.500 . 3.500 3.046 2.004 3.614 0.114 10 0 "[ . 1 . 2]" 1
966 1 76 LEU H 1 77 PRO QD 5.000 2.500 6.000 4.128 3.766 4.333 . 0 0 "[ . 1 . 2]" 1
967 1 77 PRO HA 1 78 ALA H 2.000 . 2.800 2.363 2.158 2.665 . 0 0 "[ . 1 . 2]" 1
968 1 77 PRO HB3 1 78 ALA H 3.500 . 4.500 4.232 2.688 4.537 0.037 8 0 "[ . 1 . 2]" 1
969 1 77 PRO HB2 1 78 ALA H 3.500 . 4.500 4.019 2.003 4.340 . 0 0 "[ . 1 . 2]" 1
970 1 77 PRO QD 1 78 ALA H 5.000 2.500 6.000 4.536 4.143 4.856 . 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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 212.080
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0183
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1325
_Distance_constraint_stats_list.Viol_average_violations_only 0.1325
_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 43 CYS 3.025 0.169 9 0 "[ . 1 . 2]"
1 48 CYS 2.851 0.155 14 0 "[ . 1 . 2]"
1 72 HIS 2.243 0.133 19 0 "[ . 1 . 2]"
1 74 HIS 2.485 0.162 19 0 "[ . 1 . 2]"
4 1 ZN 10.604 0.169 9 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 43 CYS SG 4 1 ZN ZN 2.300 2.250 2.350 2.501 2.485 2.519 0.169 9 0 "[ . 1 . 2]" 2
2 1 48 CYS SG 4 1 ZN ZN 2.300 2.250 2.350 2.493 2.478 2.505 0.155 14 0 "[ . 1 . 2]" 2
3 1 72 HIS ND1 4 1 ZN ZN 2.000 . 2.050 2.162 2.145 2.183 0.133 19 0 "[ . 1 . 2]" 2
4 1 74 HIS NE2 4 1 ZN ZN 2.000 . 2.050 2.174 2.151 2.212 0.162 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 38
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 144.769
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0532
_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 22 ARG 0.117 0.034 4 0 "[ . 1 . 2]"
1 24 ARG 0.202 0.042 4 0 "[ . 1 . 2]"
1 26 TYR 1.498 0.092 7 0 "[ . 1 . 2]"
1 29 LYS 0.023 0.016 18 0 "[ . 1 . 2]"
1 31 VAL 3.387 0.192 15 0 "[ . 1 . 2]"
1 36 TYR 3.387 0.192 15 0 "[ . 1 . 2]"
1 38 ARG 0.023 0.016 18 0 "[ . 1 . 2]"
1 39 SER 0.196 0.039 16 0 "[ . 1 . 2]"
1 40 TYR 1.498 0.092 7 0 "[ . 1 . 2]"
1 41 TYR 0.177 0.064 2 0 "[ . 1 . 2]"
1 42 LYS 0.202 0.042 4 0 "[ . 1 . 2]"
1 43 CYS 0.044 0.018 2 0 "[ . 1 . 2]"
1 44 THR 0.117 0.034 4 0 "[ . 1 . 2]"
1 45 THR 1.575 0.133 16 0 "[ . 1 . 2]"
1 48 CYS 1.575 0.133 16 0 "[ . 1 . 2]"
1 50 VAL 0.044 0.018 2 0 "[ . 1 . 2]"
1 51 ARG 0.020 0.011 14 0 "[ . 1 . 2]"
1 52 LYS 0.177 0.064 2 0 "[ . 1 . 2]"
1 53 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.196 0.039 16 0 "[ . 1 . 2]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 GLU 0.020 0.011 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 24 ARG N 1 42 LYS O 3.300 2.500 3.500 3.125 2.628 3.456 . 0 0 "[ . 1 . 2]" 3
2 1 24 ARG H 1 42 LYS O 2.300 . 2.500 2.176 1.662 2.504 0.004 4 0 "[ . 1 . 2]" 3
3 1 26 TYR N 1 40 TYR O 3.300 2.500 3.500 3.040 2.615 3.396 . 0 0 "[ . 1 . 2]" 3
4 1 26 TYR H 1 40 TYR O 2.300 . 2.500 2.397 1.975 2.592 0.092 7 0 "[ . 1 . 2]" 3
5 1 31 VAL N 1 36 TYR O 3.300 2.500 3.500 3.220 3.029 3.351 . 0 0 "[ . 1 . 2]" 3
6 1 31 VAL H 1 36 TYR O 2.300 . 2.500 2.274 2.074 2.422 . 0 0 "[ . 1 . 2]" 3
7 1 31 VAL O 1 36 TYR N 3.300 2.500 3.500 3.551 3.529 3.586 0.086 4 0 "[ . 1 . 2]" 3
8 1 31 VAL O 1 36 TYR H 2.300 . 2.500 2.618 2.593 2.692 0.192 15 0 "[ . 1 . 2]" 3
9 1 29 LYS O 1 38 ARG N 3.300 2.500 3.500 2.541 2.484 2.596 0.016 18 0 "[ . 1 . 2]" 3
10 1 29 LYS O 1 38 ARG H 2.300 . 2.500 1.638 1.583 1.708 . 0 0 "[ . 1 . 2]" 3
11 1 39 SER N 1 54 VAL O 3.300 2.500 3.500 3.280 2.790 3.448 . 0 0 "[ . 1 . 2]" 3
12 1 39 SER H 1 54 VAL O 2.300 . 2.500 2.365 1.896 2.539 0.039 16 0 "[ . 1 . 2]" 3
13 1 26 TYR O 1 40 TYR N 3.300 2.500 3.500 3.336 3.266 3.384 . 0 0 "[ . 1 . 2]" 3
14 1 26 TYR O 1 40 TYR H 2.300 . 2.500 2.558 2.537 2.586 0.086 18 0 "[ . 1 . 2]" 3
15 1 41 TYR N 1 52 LYS O 3.300 2.500 3.500 2.958 2.646 3.317 . 0 0 "[ . 1 . 2]" 3
16 1 41 TYR H 1 52 LYS O 2.300 . 2.500 2.176 1.768 2.564 0.064 2 0 "[ . 1 . 2]" 3
17 1 24 ARG O 1 42 LYS N 3.300 2.500 3.500 3.379 3.037 3.490 . 0 0 "[ . 1 . 2]" 3
18 1 24 ARG O 1 42 LYS H 2.300 . 2.500 2.427 2.056 2.542 0.042 4 0 "[ . 1 . 2]" 3
19 1 43 CYS N 1 50 VAL O 3.300 2.500 3.500 2.516 2.482 2.565 0.018 2 0 "[ . 1 . 2]" 3
20 1 43 CYS H 1 50 VAL O 2.300 . 2.500 1.779 1.611 2.003 . 0 0 "[ . 1 . 2]" 3
21 1 22 ARG O 1 44 THR N 3.300 2.500 3.500 3.269 2.765 3.453 . 0 0 "[ . 1 . 2]" 3
22 1 22 ARG O 1 44 THR H 2.300 . 2.500 2.383 1.812 2.534 0.034 4 0 "[ . 1 . 2]" 3
23 1 45 THR N 1 48 CYS O 3.300 2.500 3.500 3.079 2.899 3.283 . 0 0 "[ . 1 . 2]" 3
24 1 45 THR H 1 48 CYS O 2.300 . 2.500 2.579 2.554 2.633 0.133 16 0 "[ . 1 . 2]" 3
25 1 43 CYS O 1 50 VAL N 3.300 2.500 3.500 3.037 2.731 3.292 . 0 0 "[ . 1 . 2]" 3
26 1 43 CYS O 1 50 VAL H 2.300 . 2.500 2.126 1.781 2.507 0.007 14 0 "[ . 1 . 2]" 3
27 1 51 ARG N 1 69 GLU O 3.300 2.500 3.500 3.220 2.821 3.471 . 0 0 "[ . 1 . 2]" 3
28 1 51 ARG H 1 69 GLU O 2.300 . 2.500 2.257 1.855 2.511 0.011 14 0 "[ . 1 . 2]" 3
29 1 41 TYR O 1 52 LYS N 3.300 2.500 3.500 2.628 2.475 2.896 0.025 16 0 "[ . 1 . 2]" 3
30 1 41 TYR O 1 52 LYS H 2.300 . 2.500 1.885 1.596 2.301 . 0 0 "[ . 1 . 2]" 3
31 1 53 HIS N 1 67 THR O 3.300 2.500 3.500 2.935 2.690 3.268 . 0 0 "[ . 1 . 2]" 3
32 1 53 HIS H 1 67 THR O 2.300 . 2.500 2.019 1.785 2.373 . 0 0 "[ . 1 . 2]" 3
33 1 39 SER O 1 54 VAL N 3.300 2.500 3.500 3.287 2.876 3.438 . 0 0 "[ . 1 . 2]" 3
34 1 39 SER O 1 54 VAL H 2.300 . 2.500 2.377 1.951 2.533 0.033 18 0 "[ . 1 . 2]" 3
35 1 55 GLU N 1 65 VAL O 3.300 2.500 3.500 3.175 2.896 3.404 . 0 0 "[ . 1 . 2]" 3
36 1 55 GLU H 1 65 VAL O 2.300 . 2.500 2.247 1.951 2.485 . 0 0 "[ . 1 . 2]" 3
37 1 55 GLU O 1 65 VAL N 3.300 2.500 3.500 2.675 2.502 2.901 . 0 0 "[ . 1 . 2]" 3
38 1 55 GLU O 1 65 VAL H 2.300 . 2.500 1.721 1.524 1.947 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 50
_Distance_constraint_stats_list.Viol_count 174
_Distance_constraint_stats_list.Viol_total 100.572
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0289
_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
2 3 DC 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 DC 0.002 0.002 16 0 "[ . 1 . 2]"
2 5 DT 0.031 0.019 7 0 "[ . 1 . 2]"
2 6 DT 0.019 0.007 13 0 "[ . 1 . 2]"
2 7 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 DG 0.063 0.020 19 0 "[ . 1 . 2]"
2 9 DA 0.099 0.059 14 0 "[ . 1 . 2]"
2 10 DC 2.430 0.110 6 0 "[ . 1 . 2]"
2 11 DC 2.292 0.077 13 0 "[ . 1 . 2]"
2 12 DA 0.092 0.019 13 0 "[ . 1 . 2]"
3 5 DT 0.092 0.019 13 0 "[ . 1 . 2]"
3 6 DG 2.292 0.077 13 0 "[ . 1 . 2]"
3 7 DG 2.430 0.110 6 0 "[ . 1 . 2]"
3 8 DT 0.099 0.059 14 0 "[ . 1 . 2]"
3 9 DC 0.063 0.020 19 0 "[ . 1 . 2]"
3 10 DA 0.000 0.000 . 0 "[ . 1 . 2]"
3 11 DA 0.019 0.007 13 0 "[ . 1 . 2]"
3 12 DA 0.031 0.019 7 0 "[ . 1 . 2]"
3 13 DG 0.002 0.002 16 0 "[ . 1 . 2]"
3 14 DG 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 3 DC N4 3 14 DG O6 3.300 2.500 3.500 2.962 2.900 3.238 . 0 0 "[ . 1 . 2]" 4
2 2 3 DC H41 3 14 DG O6 2.300 . 2.500 1.965 1.919 2.261 . 0 0 "[ . 1 . 2]" 4
3 2 3 DC N3 3 14 DG N1 3.300 2.500 3.500 3.035 2.934 3.140 . 0 0 "[ . 1 . 2]" 4
4 2 3 DC N3 3 14 DG H1 2.300 . 2.500 2.040 1.942 2.131 . 0 0 "[ . 1 . 2]" 4
5 2 3 DC O2 3 14 DG N2 3.300 2.500 3.500 2.979 2.701 3.196 . 0 0 "[ . 1 . 2]" 4
6 2 3 DC O2 3 14 DG H21 2.300 . 2.500 1.976 1.694 2.191 . 0 0 "[ . 1 . 2]" 4
7 2 4 DC N4 3 13 DG O6 3.300 2.500 3.500 3.134 2.939 3.432 . 0 0 "[ . 1 . 2]" 4
8 2 4 DC H41 3 13 DG O6 2.300 . 2.500 2.129 1.931 2.425 . 0 0 "[ . 1 . 2]" 4
9 2 4 DC N3 3 13 DG N1 3.300 2.500 3.500 3.039 2.843 3.406 . 0 0 "[ . 1 . 2]" 4
10 2 4 DC N3 3 13 DG H1 2.300 . 2.500 2.034 1.837 2.396 . 0 0 "[ . 1 . 2]" 4
11 2 4 DC O2 3 13 DG N2 3.300 2.500 3.500 2.808 2.498 3.443 0.002 16 0 "[ . 1 . 2]" 4
12 2 4 DC O2 3 13 DG H21 2.300 . 2.500 1.821 1.500 2.447 . 0 0 "[ . 1 . 2]" 4
13 2 5 DT O4 3 12 DA N6 3.300 2.500 3.500 3.256 2.769 3.519 0.019 7 0 "[ . 1 . 2]" 4
14 2 5 DT O4 3 12 DA H62 2.300 . 2.500 2.254 1.760 2.509 0.009 7 0 "[ . 1 . 2]" 4
15 2 5 DT N3 3 12 DA N1 3.300 2.500 3.500 2.904 2.668 3.411 . 0 0 "[ . 1 . 2]" 4
16 2 5 DT H3 3 12 DA N1 2.300 . 2.500 1.923 1.675 2.401 . 0 0 "[ . 1 . 2]" 4
17 2 6 DT O4 3 11 DA N6 3.300 2.500 3.500 2.663 2.496 2.998 0.004 6 0 "[ . 1 . 2]" 4
18 2 6 DT O4 3 11 DA H62 2.300 . 2.500 1.663 1.493 2.047 0.007 13 0 "[ . 1 . 2]" 4
19 2 6 DT N3 3 11 DA N1 3.300 2.500 3.500 2.974 2.735 3.373 . 0 0 "[ . 1 . 2]" 4
20 2 6 DT H3 3 11 DA N1 2.300 . 2.500 1.994 1.728 2.505 0.005 10 0 "[ . 1 . 2]" 4
21 2 7 DT O4 3 10 DA N6 3.300 2.500 3.500 2.910 2.642 3.287 . 0 0 "[ . 1 . 2]" 4
22 2 7 DT O4 3 10 DA H62 2.300 . 2.500 1.912 1.671 2.279 . 0 0 "[ . 1 . 2]" 4
23 2 7 DT N3 3 10 DA N1 3.300 2.500 3.500 3.049 2.795 3.461 . 0 0 "[ . 1 . 2]" 4
24 2 7 DT H3 3 10 DA N1 2.300 . 2.500 2.051 1.786 2.464 . 0 0 "[ . 1 . 2]" 4
25 2 8 DG O6 3 9 DC N4 3.300 2.500 3.500 2.860 2.685 2.940 . 0 0 "[ . 1 . 2]" 4
26 2 8 DG O6 3 9 DC H41 2.300 . 2.500 1.893 1.774 1.992 . 0 0 "[ . 1 . 2]" 4
27 2 8 DG N1 3 9 DC N3 3.300 2.500 3.500 3.201 3.078 3.280 . 0 0 "[ . 1 . 2]" 4
28 2 8 DG H1 3 9 DC N3 2.300 . 2.500 2.201 2.087 2.275 . 0 0 "[ . 1 . 2]" 4
29 2 8 DG N2 3 9 DC O2 3.300 2.500 3.500 3.405 3.149 3.509 0.009 17 0 "[ . 1 . 2]" 4
30 2 8 DG H21 3 9 DC O2 2.300 . 2.500 2.412 2.138 2.520 0.020 19 0 "[ . 1 . 2]" 4
31 2 9 DA N6 3 8 DT O4 3.300 2.500 3.500 3.236 2.871 3.526 0.026 14 0 "[ . 1 . 2]" 4
32 2 9 DA H62 3 8 DT O4 2.300 . 2.500 2.243 1.882 2.559 0.059 14 0 "[ . 1 . 2]" 4
33 2 9 DA N1 3 8 DT N3 3.300 2.500 3.500 2.949 2.711 3.258 . 0 0 "[ . 1 . 2]" 4
34 2 9 DA N1 3 8 DT H3 2.300 . 2.500 1.956 1.710 2.283 . 0 0 "[ . 1 . 2]" 4
35 2 10 DC N4 3 7 DG O6 3.300 2.500 3.500 3.449 3.295 3.532 0.032 14 0 "[ . 1 . 2]" 4
36 2 10 DC H41 3 7 DG O6 2.300 . 2.500 2.456 2.302 2.534 0.034 14 0 "[ . 1 . 2]" 4
37 2 10 DC N3 3 7 DG N1 3.300 2.500 3.500 3.027 2.947 3.071 . 0 0 "[ . 1 . 2]" 4
38 2 10 DC N3 3 7 DG H1 2.300 . 2.500 2.126 2.024 2.174 . 0 0 "[ . 1 . 2]" 4
39 2 10 DC O2 3 7 DG N2 3.300 2.500 3.500 2.469 2.451 2.481 0.049 9 0 "[ . 1 . 2]" 4
40 2 10 DC O2 3 7 DG H22 2.300 . 2.500 2.581 2.562 2.610 0.110 6 0 "[ . 1 . 2]" 4
41 2 11 DC N4 3 6 DG O6 3.300 2.500 3.500 3.506 3.467 3.520 0.020 14 0 "[ . 1 . 2]" 4
42 2 11 DC H41 3 6 DG O6 2.300 . 2.500 2.513 2.476 2.525 0.025 14 0 "[ . 1 . 2]" 4
43 2 11 DC N3 3 6 DG N1 3.300 2.500 3.500 3.054 3.036 3.064 . 0 0 "[ . 1 . 2]" 4
44 2 11 DC N3 3 6 DG H1 2.300 . 2.500 2.165 2.142 2.177 . 0 0 "[ . 1 . 2]" 4
45 2 11 DC O2 3 6 DG N2 3.300 2.500 3.500 2.472 2.467 2.476 0.033 10 0 "[ . 1 . 2]" 4
46 2 11 DC O2 3 6 DG H22 2.300 . 2.500 2.564 2.557 2.577 0.077 13 0 "[ . 1 . 2]" 4
47 2 12 DA N6 3 5 DT O4 3.300 2.500 3.500 3.367 3.033 3.504 0.004 5 0 "[ . 1 . 2]" 4
48 2 12 DA H62 3 5 DT O4 2.300 . 2.500 2.386 2.054 2.519 0.019 13 0 "[ . 1 . 2]" 4
49 2 12 DA N1 3 5 DT N3 3.300 2.500 3.500 2.878 2.707 3.057 . 0 0 "[ . 1 . 2]" 4
50 2 12 DA N1 3 5 DT H3 2.300 . 2.500 1.897 1.734 2.092 . 0 0 "[ . 1 . 2]" 4
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