NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403171 |
1wj2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wj2
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 774
_Distance_constraint_stats_list.Viol_count 239
_Distance_constraint_stats_list.Viol_total 22.553
_Distance_constraint_stats_list.Viol_max 0.048
_Distance_constraint_stats_list.Viol_rms 0.0010
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0047
_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 8 VAL 0.012 0.012 13 0 "[ . 1 . 2]"
1 9 GLN 0.012 0.012 13 0 "[ . 1 . 2]"
1 10 THR 0.058 0.048 19 0 "[ . 1 . 2]"
1 11 THR 0.061 0.048 19 0 "[ . 1 . 2]"
1 12 SER 0.021 0.017 9 0 "[ . 1 . 2]"
1 13 GLU 0.032 0.017 9 0 "[ . 1 . 2]"
1 14 VAL 0.047 0.030 3 0 "[ . 1 . 2]"
1 15 ASP 0.086 0.045 9 0 "[ . 1 . 2]"
1 16 LEU 0.057 0.045 9 0 "[ . 1 . 2]"
1 17 LEU 0.014 0.003 5 0 "[ . 1 . 2]"
1 18 ASP 0.012 0.003 5 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 TYR 0.017 0.004 12 0 "[ . 1 . 2]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TRP 0.088 0.009 10 0 "[ . 1 . 2]"
1 24 ARG 0.004 0.001 11 0 "[ . 1 . 2]"
1 25 LYS 0.034 0.006 5 0 "[ . 1 . 2]"
1 26 TYR 0.035 0.006 5 0 "[ . 1 . 2]"
1 27 GLY 0.010 0.003 10 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.003 0.001 14 0 "[ . 1 . 2]"
1 30 VAL 0.001 0.001 7 0 "[ . 1 . 2]"
1 31 VAL 0.024 0.007 1 0 "[ . 1 . 2]"
1 32 LYS 0.007 0.005 1 0 "[ . 1 . 2]"
1 33 GLY 0.005 0.005 1 0 "[ . 1 . 2]"
1 34 ASN 0.025 0.007 1 0 "[ . 1 . 2]"
1 35 PRO 0.002 0.002 15 0 "[ . 1 . 2]"
1 36 TYR 0.003 0.002 7 0 "[ . 1 . 2]"
1 37 PRO 0.001 0.001 3 0 "[ . 1 . 2]"
1 38 ARG 0.004 0.003 10 0 "[ . 1 . 2]"
1 39 SER 0.004 0.002 19 0 "[ . 1 . 2]"
1 40 TYR 0.002 0.001 4 0 "[ . 1 . 2]"
1 41 TYR 0.019 0.005 16 0 "[ . 1 . 2]"
1 42 LYS 0.026 0.003 4 0 "[ . 1 . 2]"
1 43 CYS 0.113 0.013 14 0 "[ . 1 . 2]"
1 44 THR 0.041 0.009 10 0 "[ . 1 . 2]"
1 45 THR 0.081 0.009 8 0 "[ . 1 . 2]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 CYS 0.081 0.009 8 0 "[ . 1 . 2]"
1 49 GLY 0.141 0.020 12 0 "[ . 1 . 2]"
1 50 VAL 0.271 0.020 12 0 "[ . 1 . 2]"
1 51 ARG 0.019 0.003 10 0 "[ . 1 . 2]"
1 52 LYS 0.025 0.005 16 0 "[ . 1 . 2]"
1 53 HIS 0.002 0.001 2 0 "[ . 1 . 2]"
1 54 VAL 0.002 0.002 19 0 "[ . 1 . 2]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ARG 0.004 0.003 10 0 "[ . 1 . 2]"
1 57 ALA 0.007 0.003 8 0 "[ . 1 . 2]"
1 58 ALA 0.004 0.003 17 0 "[ . 1 . 2]"
1 59 THR 0.023 0.021 9 0 "[ . 1 . 2]"
1 60 ASP 0.116 0.021 9 0 "[ . 1 . 2]"
1 61 PRO 0.250 0.030 12 0 "[ . 1 . 2]"
1 62 LYS 0.155 0.030 12 0 "[ . 1 . 2]"
1 63 ALA 0.003 0.002 20 0 "[ . 1 . 2]"
1 64 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 VAL 0.010 0.003 8 0 "[ . 1 . 2]"
1 66 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 THR 0.001 0.001 2 0 "[ . 1 . 2]"
1 68 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 GLU 0.002 0.001 1 0 "[ . 1 . 2]"
1 70 GLY 0.005 0.002 16 0 "[ . 1 . 2]"
1 71 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 HIS 0.012 0.004 17 0 "[ . 1 . 2]"
1 73 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 HIS 0.068 0.026 1 0 "[ . 1 . 2]"
1 75 ASP 0.060 0.026 1 0 "[ . 1 . 2]"
1 76 LEU 0.015 0.006 16 0 "[ . 1 . 2]"
1 77 PRO 0.016 0.006 16 0 "[ . 1 . 2]"
1 78 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 VAL HA 1 9 GLN H 2.500 . 3.500 2.490 2.137 3.512 0.012 13 0 "[ . 1 . 2]" 1
2 1 8 VAL HB 1 9 GLN H 5.000 2.500 6.000 3.851 2.730 4.404 . 0 0 "[ . 1 . 2]" 1
3 1 8 VAL QG 1 9 GLN H 3.500 . 4.500 2.927 2.034 3.667 . 0 0 "[ . 1 . 2]" 1
4 1 9 GLN HA 1 10 THR H 3.500 . 4.500 2.283 2.139 2.907 . 0 0 "[ . 1 . 2]" 1
5 1 9 GLN QB 1 10 THR H 5.000 2.500 6.000 3.549 2.637 3.957 . 0 0 "[ . 1 . 2]" 1
6 1 9 GLN H 1 10 THR H 5.000 2.500 6.000 3.945 2.705 4.588 . 0 0 "[ . 1 . 2]" 1
7 1 10 THR HA 1 11 THR H 2.500 . 3.500 2.716 2.143 3.548 0.048 19 0 "[ . 1 . 2]" 1
8 1 11 THR HA 1 12 SER H 3.500 . 4.500 2.461 2.146 3.570 . 0 0 "[ . 1 . 2]" 1
9 1 11 THR HB 1 12 SER H 3.500 . 4.500 3.356 2.006 4.414 . 0 0 "[ . 1 . 2]" 1
10 1 11 THR MG 1 12 SER H 3.500 . 4.500 3.661 2.451 4.359 . 0 0 "[ . 1 . 2]" 1
11 1 11 THR H 1 12 SER H 5.000 2.500 6.000 3.857 2.497 4.561 0.003 1 0 "[ . 1 . 2]" 1
12 1 12 SER HA 1 13 GLU H 2.500 . 3.500 2.385 2.139 3.517 0.017 9 0 "[ . 1 . 2]" 1
13 1 12 SER QB 1 13 GLU H 3.500 . 4.500 3.359 2.263 4.045 . 0 0 "[ . 1 . 2]" 1
14 1 12 SER H 1 13 GLU H 5.000 2.500 6.000 3.987 2.499 4.596 0.001 9 0 "[ . 1 . 2]" 1
15 1 13 GLU HA 1 14 VAL HA 5.000 2.500 6.000 4.443 4.336 4.581 . 0 0 "[ . 1 . 2]" 1
16 1 13 GLU HA 1 14 VAL H 2.000 . 2.800 2.258 2.138 2.803 0.003 18 0 "[ . 1 . 2]" 1
17 1 13 GLU QB 1 14 VAL H 5.000 2.500 6.000 3.711 2.497 3.992 0.003 8 0 "[ . 1 . 2]" 1
18 1 13 GLU QG 1 14 VAL H 5.000 2.500 6.000 3.748 2.666 4.670 . 0 0 "[ . 1 . 2]" 1
19 1 13 GLU H 1 14 VAL H 3.500 . 4.500 4.172 3.043 4.509 0.009 8 0 "[ . 1 . 2]" 1
20 1 14 VAL HA 1 15 ASP H 2.000 . 2.800 2.229 2.139 2.584 . 0 0 "[ . 1 . 2]" 1
21 1 14 VAL HB 1 15 ASP H 3.500 . 4.500 3.906 2.000 4.443 . 0 0 "[ . 1 . 2]" 1
22 1 14 VAL QG 1 15 ASP H 3.500 . 4.500 3.276 2.557 3.731 . 0 0 "[ . 1 . 2]" 1
23 1 14 VAL H 1 15 ASP H 3.500 . 4.500 4.283 3.670 4.530 0.030 3 0 "[ . 1 . 2]" 1
24 1 14 VAL QG 1 16 LEU H 5.000 2.500 6.000 4.332 2.614 5.881 . 0 0 "[ . 1 . 2]" 1
25 1 15 ASP HA 1 16 LEU H 2.500 . 3.500 2.753 2.138 3.545 0.045 9 0 "[ . 1 . 2]" 1
26 1 15 ASP HB3 1 16 LEU H 3.500 . 4.500 3.281 1.999 4.372 0.001 15 0 "[ . 1 . 2]" 1
27 1 15 ASP HB2 1 16 LEU H 3.500 . 4.500 3.637 1.998 4.464 0.002 9 0 "[ . 1 . 2]" 1
28 1 15 ASP H 1 16 LEU H 3.500 . 4.500 3.563 2.000 4.503 0.003 15 0 "[ . 1 . 2]" 1
29 1 15 ASP HA 1 17 LEU H 5.000 2.500 6.000 5.217 3.378 6.001 0.001 11 0 "[ . 1 . 2]" 1
30 1 16 LEU HA 1 17 LEU H 2.000 . 2.800 2.254 2.140 2.801 0.001 12 0 "[ . 1 . 2]" 1
31 1 16 LEU QB 1 17 LEU H 3.500 . 4.500 3.708 3.305 3.950 . 0 0 "[ . 1 . 2]" 1
32 1 16 LEU QD 1 17 LEU H 3.500 . 4.500 3.351 2.193 4.496 . 0 0 "[ . 1 . 2]" 1
33 1 16 LEU H 1 17 LEU H 3.500 . 4.500 4.150 3.022 4.500 . 0 0 "[ . 1 . 2]" 1
34 1 16 LEU QD 1 23 TRP HD1 3.500 . 4.500 3.578 2.235 4.503 0.003 14 0 "[ . 1 . 2]" 1
35 1 16 LEU QD 1 41 TYR QD 3.500 . 4.500 2.670 2.001 3.955 . 0 0 "[ . 1 . 2]" 1
36 1 16 LEU QD 1 41 TYR QE 2.500 . 3.500 2.438 1.891 3.452 . 0 0 "[ . 1 . 2]" 1
37 1 16 LEU HG 1 41 TYR QD 3.500 . 4.500 3.996 3.068 4.370 . 0 0 "[ . 1 . 2]" 1
38 1 16 LEU HG 1 41 TYR QE 5.000 2.500 6.000 3.528 2.618 5.349 . 0 0 "[ . 1 . 2]" 1
39 1 17 LEU HA 1 18 ASP H 2.500 . 3.500 2.296 2.140 2.810 . 0 0 "[ . 1 . 2]" 1
40 1 17 LEU HB3 1 18 ASP H 3.500 . 4.500 3.773 2.109 4.496 . 0 0 "[ . 1 . 2]" 1
41 1 17 LEU HB2 1 18 ASP H 3.500 . 4.500 4.010 1.999 4.502 0.002 16 0 "[ . 1 . 2]" 1
42 1 17 LEU H 1 18 ASP H 3.500 . 4.500 4.250 3.030 4.503 0.003 5 0 "[ . 1 . 2]" 1
43 1 18 ASP HA 1 19 ASP H 2.000 . 2.800 2.250 2.139 2.687 . 0 0 "[ . 1 . 2]" 1
44 1 18 ASP HB2 1 19 ASP H 5.000 2.500 6.000 4.312 3.662 4.658 . 0 0 "[ . 1 . 2]" 1
45 1 18 ASP H 1 19 ASP H 5.000 2.500 6.000 4.406 3.922 4.631 . 0 0 "[ . 1 . 2]" 1
46 1 19 ASP HA 1 20 GLY H 3.500 . 4.500 3.091 2.275 3.573 . 0 0 "[ . 1 . 2]" 1
47 1 19 ASP H 1 21 TYR H 3.500 . 4.500 3.937 2.821 4.349 . 0 0 "[ . 1 . 2]" 1
48 1 20 GLY QA 1 21 TYR HA 5.000 2.500 6.000 3.990 3.947 4.085 . 0 0 "[ . 1 . 2]" 1
49 1 20 GLY HA3 1 21 TYR H 3.500 . 4.500 2.627 2.276 3.491 . 0 0 "[ . 1 . 2]" 1
50 1 20 GLY HA2 1 21 TYR H 3.500 . 4.500 3.494 2.964 3.569 . 0 0 "[ . 1 . 2]" 1
51 1 20 GLY H 1 21 TYR H 3.500 . 4.500 2.806 2.241 3.949 . 0 0 "[ . 1 . 2]" 1
52 1 20 GLY QA 1 76 LEU QD 3.500 . 4.500 3.414 2.308 4.085 . 0 0 "[ . 1 . 2]" 1
53 1 21 TYR HA 1 22 ARG H 2.500 . 3.500 2.398 2.201 2.573 . 0 0 "[ . 1 . 2]" 1
54 1 21 TYR HB3 1 22 ARG H 3.500 . 4.500 2.497 2.076 3.039 . 0 0 "[ . 1 . 2]" 1
55 1 21 TYR HB2 1 22 ARG H 3.500 . 4.500 3.591 3.156 3.996 . 0 0 "[ . 1 . 2]" 1
56 1 21 TYR QD 1 22 ARG H 3.500 . 4.500 3.799 3.179 4.107 . 0 0 "[ . 1 . 2]" 1
57 1 21 TYR H 1 23 TRP HE1 3.500 . 4.500 3.310 2.094 4.366 . 0 0 "[ . 1 . 2]" 1
58 1 21 TYR HA 1 23 TRP HE1 5.000 2.500 6.000 4.793 4.270 5.170 . 0 0 "[ . 1 . 2]" 1
59 1 21 TYR HB3 1 23 TRP HE1 5.000 2.500 6.000 3.624 3.159 4.020 . 0 0 "[ . 1 . 2]" 1
60 1 21 TYR HB3 1 23 TRP HZ2 3.500 . 4.500 4.171 3.592 4.500 . 19 0 "[ . 1 . 2]" 1
61 1 21 TYR HB2 1 23 TRP HD1 5.000 2.500 6.000 3.615 3.298 3.854 . 0 0 "[ . 1 . 2]" 1
62 1 21 TYR HB2 1 23 TRP HE1 3.500 . 4.500 2.076 1.998 2.296 0.002 3 0 "[ . 1 . 2]" 1
63 1 21 TYR HB2 1 23 TRP HZ2 3.500 . 4.500 3.304 2.844 3.711 . 0 0 "[ . 1 . 2]" 1
64 1 21 TYR QD 1 23 TRP HE1 5.000 2.500 6.000 2.819 2.496 3.361 0.004 12 0 "[ . 1 . 2]" 1
65 1 21 TYR QD 1 23 TRP HZ2 3.500 . 4.500 2.531 2.064 3.234 . 0 0 "[ . 1 . 2]" 1
66 1 21 TYR HB3 1 72 HIS HE1 3.500 . 4.500 3.128 2.585 3.605 . 0 0 "[ . 1 . 2]" 1
67 1 21 TYR HB2 1 72 HIS HE1 3.500 . 4.500 3.722 3.165 4.466 . 0 0 "[ . 1 . 2]" 1
68 1 21 TYR QE 1 72 HIS HB3 5.000 2.500 6.000 3.859 3.117 4.450 . 0 0 "[ . 1 . 2]" 1
69 1 21 TYR QE 1 72 HIS HB2 3.500 . 4.500 4.211 3.572 4.502 0.002 7 0 "[ . 1 . 2]" 1
70 1 21 TYR QE 1 72 HIS HD2 3.500 . 4.500 3.755 2.629 4.371 . 0 0 "[ . 1 . 2]" 1
71 1 21 TYR HA 1 74 HIS HE1 3.500 . 4.500 3.111 2.425 3.692 . 0 0 "[ . 1 . 2]" 1
72 1 21 TYR QD 1 74 HIS HE1 2.500 . 3.500 2.031 1.974 2.181 . 0 0 "[ . 1 . 2]" 1
73 1 21 TYR QE 1 74 HIS HE1 3.500 . 4.500 3.605 2.828 4.181 . 0 0 "[ . 1 . 2]" 1
74 1 21 TYR QE 1 75 ASP HA 5.000 2.500 6.000 5.121 4.029 5.809 . 0 0 "[ . 1 . 2]" 1
75 1 21 TYR QD 1 76 LEU HA 3.500 . 4.500 4.031 3.600 4.285 . 0 0 "[ . 1 . 2]" 1
76 1 21 TYR QD 1 76 LEU QD 3.500 . 4.500 3.908 3.355 4.491 . 0 0 "[ . 1 . 2]" 1
77 1 21 TYR QE 1 76 LEU HA 3.500 . 4.500 3.062 2.539 3.480 . 0 0 "[ . 1 . 2]" 1
78 1 21 TYR QE 1 76 LEU MD1 3.500 . 4.500 3.821 1.997 4.491 0.003 10 0 "[ . 1 . 2]" 1
79 1 21 TYR QE 1 76 LEU MD2 3.500 . 4.500 2.989 2.006 3.994 . 0 0 "[ . 1 . 2]" 1
80 1 21 TYR QE 1 76 LEU HG 5.000 2.500 6.000 3.099 2.500 4.537 . 0 0 "[ . 1 . 2]" 1
81 1 21 TYR HA 1 77 PRO QD 3.500 . 4.500 3.499 3.020 4.035 . 0 0 "[ . 1 . 2]" 1
82 1 21 TYR HA 1 77 PRO QG 3.500 . 4.500 3.192 2.360 3.711 . 0 0 "[ . 1 . 2]" 1
83 1 21 TYR QD 1 77 PRO HD3 3.500 . 4.500 3.422 2.932 3.892 . 0 0 "[ . 1 . 2]" 1
84 1 21 TYR QD 1 77 PRO HD2 3.500 . 4.500 3.502 2.817 3.958 . 0 0 "[ . 1 . 2]" 1
85 1 21 TYR QD 1 77 PRO QG 3.500 . 4.500 3.817 3.237 4.311 . 0 0 "[ . 1 . 2]" 1
86 1 21 TYR QE 1 77 PRO QD 3.500 . 4.500 3.375 2.518 3.999 . 0 0 "[ . 1 . 2]" 1
87 1 21 TYR QE 1 77 PRO HD3 5.000 2.500 6.000 3.761 2.570 4.451 . 0 0 "[ . 1 . 2]" 1
88 1 21 TYR QE 1 77 PRO HD2 5.000 2.500 6.000 3.903 3.093 4.529 . 0 0 "[ . 1 . 2]" 1
89 1 22 ARG HA 1 23 TRP HA 5.000 2.500 6.000 4.421 4.392 4.473 . 0 0 "[ . 1 . 2]" 1
90 1 22 ARG HA 1 23 TRP HD1 3.500 . 4.500 3.870 3.395 4.358 . 0 0 "[ . 1 . 2]" 1
91 1 22 ARG HA 1 23 TRP H 2.500 . 3.500 2.191 2.139 2.291 . 0 0 "[ . 1 . 2]" 1
92 1 22 ARG QB 1 23 TRP H 3.500 . 4.500 3.748 3.388 3.973 . 0 0 "[ . 1 . 2]" 1
93 1 22 ARG QG 1 23 TRP H 5.000 2.500 6.000 3.925 3.353 4.803 . 0 0 "[ . 1 . 2]" 1
94 1 22 ARG H 1 23 TRP H 5.000 2.500 6.000 4.147 3.860 4.360 . 0 0 "[ . 1 . 2]" 1
95 1 22 ARG H 1 74 HIS HE1 5.000 2.500 6.000 3.644 3.109 4.061 . 0 0 "[ . 1 . 2]" 1
96 1 23 TRP HA 1 24 ARG HA 5.000 2.500 6.000 4.503 4.406 4.601 . 0 0 "[ . 1 . 2]" 1
97 1 23 TRP HA 1 24 ARG QB 5.000 2.500 6.000 3.853 3.752 3.971 . 0 0 "[ . 1 . 2]" 1
98 1 23 TRP HA 1 24 ARG H 2.000 . 2.800 2.385 2.239 2.537 . 0 0 "[ . 1 . 2]" 1
99 1 23 TRP HB3 1 24 ARG HA 5.000 2.500 6.000 4.454 4.334 4.781 . 0 0 "[ . 1 . 2]" 1
100 1 23 TRP HB3 1 24 ARG H 3.500 . 4.500 2.518 2.207 2.934 . 0 0 "[ . 1 . 2]" 1
101 1 23 TRP HB2 1 24 ARG H 3.500 . 4.500 3.547 3.241 3.839 . 0 0 "[ . 1 . 2]" 1
102 1 23 TRP HE3 1 24 ARG H 3.500 . 4.500 3.730 3.438 4.364 . 0 0 "[ . 1 . 2]" 1
103 1 23 TRP H 1 24 ARG H 5.000 2.500 6.000 4.542 4.504 4.567 . 0 0 "[ . 1 . 2]" 1
104 1 23 TRP HA 1 41 TYR HB3 5.000 2.500 6.000 4.274 3.910 4.536 . 0 0 "[ . 1 . 2]" 1
105 1 23 TRP HA 1 41 TYR HB2 5.000 2.500 6.000 5.435 4.827 5.866 . 0 0 "[ . 1 . 2]" 1
106 1 23 TRP HA 1 41 TYR QD 5.000 2.500 6.000 5.430 4.904 5.712 . 0 0 "[ . 1 . 2]" 1
107 1 23 TRP HB3 1 41 TYR HA 5.000 2.500 6.000 4.436 4.125 4.774 . 0 0 "[ . 1 . 2]" 1
108 1 23 TRP HB3 1 41 TYR HB3 2.500 . 3.500 2.241 2.002 2.426 . 0 0 "[ . 1 . 2]" 1
109 1 23 TRP HB3 1 41 TYR QD 3.500 . 4.500 3.729 3.214 4.038 . 0 0 "[ . 1 . 2]" 1
110 1 23 TRP HB3 1 41 TYR QE 5.000 2.500 6.000 5.664 5.268 5.932 . 0 0 "[ . 1 . 2]" 1
111 1 23 TRP HB2 1 41 TYR QD 3.500 . 4.500 3.966 3.249 4.338 . 0 0 "[ . 1 . 2]" 1
112 1 23 TRP HE3 1 41 TYR HB3 3.500 . 4.500 3.477 3.189 3.910 . 0 0 "[ . 1 . 2]" 1
113 1 23 TRP HE3 1 41 TYR HB2 3.500 . 4.500 3.563 3.226 3.934 . 0 0 "[ . 1 . 2]" 1
114 1 23 TRP HA 1 42 LYS H 5.000 2.500 6.000 3.620 3.315 3.833 . 0 0 "[ . 1 . 2]" 1
115 1 23 TRP HB3 1 42 LYS H 5.000 2.500 6.000 2.810 2.498 3.150 0.002 7 0 "[ . 1 . 2]" 1
116 1 23 TRP HE3 1 42 LYS HA 3.500 . 4.500 2.410 2.152 2.571 . 0 0 "[ . 1 . 2]" 1
117 1 23 TRP HE3 1 42 LYS QB 5.000 2.500 6.000 4.096 3.943 4.214 . 0 0 "[ . 1 . 2]" 1
118 1 23 TRP HE3 1 42 LYS H 3.500 . 4.500 2.940 2.703 3.498 . 0 0 "[ . 1 . 2]" 1
119 1 23 TRP HH2 1 42 LYS HA 5.000 2.500 6.000 5.275 5.036 5.744 . 0 0 "[ . 1 . 2]" 1
120 1 23 TRP HZ3 1 42 LYS HA 3.500 . 4.500 2.853 2.614 3.394 . 0 0 "[ . 1 . 2]" 1
121 1 23 TRP HA 1 43 CYS HA 2.500 . 3.500 2.084 1.985 2.300 . 0 0 "[ . 1 . 2]" 1
122 1 23 TRP HE3 1 43 CYS HA 3.500 . 4.500 3.288 3.109 3.535 . 0 0 "[ . 1 . 2]" 1
123 1 23 TRP HE3 1 43 CYS HB2 5.000 2.500 6.000 3.334 3.147 3.485 . 0 0 "[ . 1 . 2]" 1
124 1 23 TRP HE3 1 43 CYS H 3.500 . 4.500 2.429 2.061 2.609 . 0 0 "[ . 1 . 2]" 1
125 1 23 TRP HH2 1 43 CYS HB3 5.000 2.500 6.000 4.587 4.222 4.753 . 0 0 "[ . 1 . 2]" 1
126 1 23 TRP HH2 1 43 CYS HB2 5.000 2.500 6.000 3.435 3.219 3.663 . 0 0 "[ . 1 . 2]" 1
127 1 23 TRP HH2 1 43 CYS H 5.000 2.500 6.000 4.319 4.110 4.627 . 0 0 "[ . 1 . 2]" 1
128 1 23 TRP HZ3 1 43 CYS HB3 3.500 . 4.500 4.011 3.538 4.232 . 0 0 "[ . 1 . 2]" 1
129 1 23 TRP HZ3 1 43 CYS HB2 3.500 . 4.500 3.063 2.810 3.343 . 0 0 "[ . 1 . 2]" 1
130 1 23 TRP HZ3 1 43 CYS H 3.500 . 4.500 2.417 2.155 2.769 . 0 0 "[ . 1 . 2]" 1
131 1 23 TRP HA 1 44 THR MG 2.500 . 3.500 3.480 3.359 3.509 0.009 10 0 "[ . 1 . 2]" 1
132 1 23 TRP HA 1 44 THR H 3.500 . 4.500 2.814 2.595 3.046 . 0 0 "[ . 1 . 2]" 1
133 1 23 TRP HE3 1 44 THR H 5.000 2.500 6.000 4.938 4.712 5.304 . 0 0 "[ . 1 . 2]" 1
134 1 23 TRP H 1 44 THR MG 5.000 2.500 6.000 4.942 4.670 5.714 . 0 0 "[ . 1 . 2]" 1
135 1 23 TRP HE3 1 50 VAL MG1 5.000 2.500 6.000 4.744 4.222 5.038 . 0 0 "[ . 1 . 2]" 1
136 1 23 TRP HH2 1 50 VAL HB 3.500 . 4.500 3.622 3.374 3.828 . 0 0 "[ . 1 . 2]" 1
137 1 23 TRP HH2 1 50 VAL MG1 2.000 . 2.800 2.651 2.178 2.804 0.004 14 0 "[ . 1 . 2]" 1
138 1 23 TRP HH2 1 50 VAL MG2 5.000 2.500 6.000 4.308 4.015 4.448 . 0 0 "[ . 1 . 2]" 1
139 1 23 TRP HZ2 1 50 VAL MG1 5.000 2.500 6.000 4.644 4.218 4.854 . 0 0 "[ . 1 . 2]" 1
140 1 23 TRP HZ3 1 50 VAL HB 3.500 . 4.500 3.211 2.917 3.497 . 0 0 "[ . 1 . 2]" 1
141 1 23 TRP HZ3 1 50 VAL MG1 2.500 . 3.500 2.662 2.169 3.011 . 0 0 "[ . 1 . 2]" 1
142 1 23 TRP HZ3 1 50 VAL MG2 5.000 2.500 6.000 4.628 4.291 4.904 . 0 0 "[ . 1 . 2]" 1
143 1 23 TRP HZ3 1 51 ARG HA 2.500 . 3.500 3.366 2.698 3.503 0.003 10 0 "[ . 1 . 2]" 1
144 1 23 TRP HZ3 1 51 ARG H 3.500 . 4.500 4.197 3.819 4.503 0.003 12 0 "[ . 1 . 2]" 1
145 1 23 TRP HE3 1 52 LYS QG 5.000 2.500 6.000 2.676 2.497 3.074 0.003 2 0 "[ . 1 . 2]" 1
146 1 23 TRP HE3 1 52 LYS H 5.000 2.500 6.000 4.042 3.548 4.458 . 0 0 "[ . 1 . 2]" 1
147 1 23 TRP HH2 1 52 LYS QB 5.000 2.500 6.000 3.294 2.980 3.646 . 0 0 "[ . 1 . 2]" 1
148 1 23 TRP HZ2 1 52 LYS HD3 5.000 2.500 6.000 3.752 3.271 4.715 . 0 0 "[ . 1 . 2]" 1
149 1 23 TRP HZ2 1 52 LYS HD2 5.000 2.500 6.000 4.679 3.851 5.756 . 0 0 "[ . 1 . 2]" 1
150 1 23 TRP HZ3 1 52 LYS QB 5.000 2.500 6.000 2.818 2.612 3.113 . 0 0 "[ . 1 . 2]" 1
151 1 23 TRP HZ3 1 52 LYS QG 5.000 2.500 6.000 2.690 2.498 3.378 0.002 18 0 "[ . 1 . 2]" 1
152 1 23 TRP HZ3 1 52 LYS H 3.500 . 4.500 3.459 2.999 3.948 . 0 0 "[ . 1 . 2]" 1
153 1 23 TRP HH2 1 68 TYR QD 3.500 . 4.500 2.769 2.424 3.183 . 0 0 "[ . 1 . 2]" 1
154 1 23 TRP HH2 1 68 TYR QE 3.500 . 4.500 2.301 2.029 2.660 . 0 0 "[ . 1 . 2]" 1
155 1 23 TRP HZ2 1 68 TYR QD 3.500 . 4.500 4.286 4.063 4.492 . 0 0 "[ . 1 . 2]" 1
156 1 23 TRP HZ2 1 68 TYR QE 2.500 . 3.500 2.328 2.025 2.890 . 0 0 "[ . 1 . 2]" 1
157 1 23 TRP HH2 1 72 HIS HE1 3.500 . 4.500 3.274 2.836 3.686 . 0 0 "[ . 1 . 2]" 1
158 1 23 TRP HZ2 1 72 HIS HE1 5.000 2.500 6.000 3.138 2.818 3.523 . 0 0 "[ . 1 . 2]" 1
159 1 24 ARG HA 1 25 LYS H 2.000 . 2.800 2.215 2.152 2.309 . 0 0 "[ . 1 . 2]" 1
160 1 24 ARG QD 1 25 LYS H 3.500 . 4.500 3.501 2.356 4.501 0.001 11 0 "[ . 1 . 2]" 1
161 1 24 ARG QG 1 25 LYS H 3.500 . 4.500 2.785 2.149 4.145 . 0 0 "[ . 1 . 2]" 1
162 1 24 ARG HA 1 41 TYR QD 3.500 . 4.500 3.551 3.069 3.881 . 0 0 "[ . 1 . 2]" 1
163 1 24 ARG HA 1 41 TYR QE 5.000 2.500 6.000 5.049 4.238 5.572 . 0 0 "[ . 1 . 2]" 1
164 1 24 ARG H 1 41 TYR HA 3.500 . 4.500 3.953 3.722 4.148 . 0 0 "[ . 1 . 2]" 1
165 1 24 ARG H 1 41 TYR HB3 5.000 2.500 6.000 2.997 2.643 3.501 . 0 0 "[ . 1 . 2]" 1
166 1 24 ARG H 1 41 TYR HB2 5.000 2.500 6.000 4.561 4.238 5.082 . 0 0 "[ . 1 . 2]" 1
167 1 24 ARG QB 1 42 LYS H 5.000 2.500 6.000 4.014 3.760 4.163 . 0 0 "[ . 1 . 2]" 1
168 1 24 ARG H 1 42 LYS HA 5.000 2.500 6.000 4.379 4.150 4.518 . 0 0 "[ . 1 . 2]" 1
169 1 24 ARG H 1 42 LYS QB 5.000 2.500 6.000 4.529 4.167 4.717 . 0 0 "[ . 1 . 2]" 1
170 1 24 ARG H 1 42 LYS H 3.500 . 4.500 2.054 1.999 2.223 0.001 11 0 "[ . 1 . 2]" 1
171 1 24 ARG H 1 43 CYS HA 5.000 2.500 6.000 3.933 3.762 4.128 . 0 0 "[ . 1 . 2]" 1
172 1 24 ARG HA 1 44 THR MG 5.000 2.500 6.000 4.179 3.877 4.365 . 0 0 "[ . 1 . 2]" 1
173 1 24 ARG HB3 1 44 THR MG 2.500 . 3.500 2.753 2.046 3.321 . 0 0 "[ . 1 . 2]" 1
174 1 24 ARG HB2 1 44 THR MG 2.500 . 3.500 1.979 1.870 2.326 . 0 0 "[ . 1 . 2]" 1
175 1 24 ARG QD 1 44 THR MG 3.500 . 4.500 3.329 2.295 4.222 . 0 0 "[ . 1 . 2]" 1
176 1 24 ARG HG3 1 44 THR MG 3.500 . 4.500 3.546 2.332 4.388 . 0 0 "[ . 1 . 2]" 1
177 1 24 ARG HG2 1 44 THR MG 3.500 . 4.500 3.606 2.818 4.323 . 0 0 "[ . 1 . 2]" 1
178 1 24 ARG H 1 44 THR MG 3.500 . 4.500 3.489 2.657 3.980 . 0 0 "[ . 1 . 2]" 1
179 1 24 ARG H 1 44 THR H 5.000 2.500 6.000 3.858 3.579 4.167 . 0 0 "[ . 1 . 2]" 1
180 1 25 LYS HA 1 26 TYR HB3 3.500 . 4.500 4.464 4.328 4.506 0.006 5 0 "[ . 1 . 2]" 1
181 1 25 LYS HA 1 26 TYR QD 3.500 . 4.500 3.323 2.822 3.843 . 0 0 "[ . 1 . 2]" 1
182 1 25 LYS HA 1 26 TYR H 2.500 . 3.500 2.203 2.144 2.357 . 0 0 "[ . 1 . 2]" 1
183 1 25 LYS QB 1 26 TYR H 3.500 . 4.500 3.539 3.181 3.752 . 0 0 "[ . 1 . 2]" 1
184 1 25 LYS HG3 1 26 TYR H 3.500 . 4.500 3.112 2.258 3.851 . 0 0 "[ . 1 . 2]" 1
185 1 25 LYS HG2 1 26 TYR H 3.500 . 4.500 2.963 2.104 4.093 . 0 0 "[ . 1 . 2]" 1
186 1 25 LYS H 1 26 TYR H 5.000 2.500 6.000 4.558 4.475 4.626 . 0 0 "[ . 1 . 2]" 1
187 1 25 LYS HA 1 27 GLY H 3.500 . 4.500 3.985 3.765 4.181 . 0 0 "[ . 1 . 2]" 1
188 1 25 LYS QE 1 27 GLY H 5.000 2.500 6.000 5.169 3.432 6.003 0.003 17 0 "[ . 1 . 2]" 1
189 1 25 LYS HG3 1 27 GLY H 3.500 . 4.500 4.020 2.853 4.501 0.001 5 0 "[ . 1 . 2]" 1
190 1 25 LYS HG2 1 27 GLY H 3.500 . 4.500 3.613 2.737 4.503 0.003 10 0 "[ . 1 . 2]" 1
191 1 25 LYS QD 1 39 SER HB3 3.500 . 4.500 3.197 2.020 4.491 . 0 0 "[ . 1 . 2]" 1
192 1 25 LYS QE 1 39 SER HA 5.000 2.500 6.000 4.053 2.742 5.739 . 0 0 "[ . 1 . 2]" 1
193 1 25 LYS QE 1 39 SER HB3 3.500 . 4.500 3.464 1.999 4.501 0.001 15 0 "[ . 1 . 2]" 1
194 1 25 LYS QE 1 39 SER HB2 5.000 2.500 6.000 4.890 3.495 5.902 . 0 0 "[ . 1 . 2]" 1
195 1 25 LYS QG 1 39 SER HB3 3.500 . 4.500 3.717 2.899 4.488 . 0 0 "[ . 1 . 2]" 1
196 1 25 LYS QE 1 40 TYR H 5.000 2.500 6.000 4.037 2.873 5.309 . 0 0 "[ . 1 . 2]" 1
197 1 25 LYS QG 1 40 TYR H 5.000 2.500 6.000 3.170 2.889 3.842 . 0 0 "[ . 1 . 2]" 1
198 1 25 LYS HA 1 41 TYR HA 2.500 . 3.500 2.363 2.043 2.622 . 0 0 "[ . 1 . 2]" 1
199 1 25 LYS HA 1 41 TYR HB3 5.000 2.500 6.000 4.007 3.659 4.475 . 0 0 "[ . 1 . 2]" 1
200 1 25 LYS HA 1 41 TYR QD 3.500 . 4.500 3.115 2.667 3.454 . 0 0 "[ . 1 . 2]" 1
201 1 25 LYS HA 1 41 TYR QE 3.500 . 4.500 4.320 4.055 4.500 . 0 0 "[ . 1 . 2]" 1
202 1 25 LYS QB 1 41 TYR QD 3.500 . 4.500 3.039 2.349 3.471 . 0 0 "[ . 1 . 2]" 1
203 1 25 LYS QB 1 41 TYR QE 2.500 . 3.500 2.819 2.327 3.272 . 0 0 "[ . 1 . 2]" 1
204 1 25 LYS QD 1 41 TYR QE 3.500 . 4.500 3.070 2.096 4.392 . 0 0 "[ . 1 . 2]" 1
205 1 25 LYS QG 1 41 TYR QD 3.500 . 4.500 3.659 2.909 4.469 . 0 0 "[ . 1 . 2]" 1
206 1 25 LYS QG 1 41 TYR QE 3.500 . 4.500 3.594 2.892 4.428 . 0 0 "[ . 1 . 2]" 1
207 1 25 LYS H 1 41 TYR QD 3.500 . 4.500 3.311 2.847 3.757 . 0 0 "[ . 1 . 2]" 1
208 1 25 LYS H 1 41 TYR QE 5.000 2.500 6.000 4.261 3.502 4.761 . 0 0 "[ . 1 . 2]" 1
209 1 25 LYS HA 1 42 LYS H 5.000 2.500 6.000 4.180 3.911 4.481 . 0 0 "[ . 1 . 2]" 1
210 1 26 TYR HA 1 27 GLY H 3.500 . 4.500 3.538 3.502 3.557 . 0 0 "[ . 1 . 2]" 1
211 1 26 TYR QD 1 27 GLY HA3 5.000 2.500 6.000 3.176 2.772 3.699 . 0 0 "[ . 1 . 2]" 1
212 1 26 TYR QD 1 27 GLY HA2 5.000 2.500 6.000 4.157 3.677 4.521 . 0 0 "[ . 1 . 2]" 1
213 1 26 TYR QD 1 27 GLY H 5.000 2.500 6.000 2.933 2.701 3.190 . 0 0 "[ . 1 . 2]" 1
214 1 26 TYR QE 1 27 GLY H 3.500 . 4.500 3.746 3.570 3.992 . 0 0 "[ . 1 . 2]" 1
215 1 26 TYR H 1 27 GLY QA 5.000 2.500 6.000 4.037 3.902 4.123 . 0 0 "[ . 1 . 2]" 1
216 1 26 TYR H 1 27 GLY H 2.500 . 3.500 1.997 1.981 2.023 . 0 0 "[ . 1 . 2]" 1
217 1 26 TYR QE 1 40 TYR HB3 3.500 . 4.500 2.753 2.391 3.381 . 0 0 "[ . 1 . 2]" 1
218 1 26 TYR QE 1 40 TYR HB2 3.500 . 4.500 3.307 2.792 3.584 . 0 0 "[ . 1 . 2]" 1
219 1 26 TYR H 1 40 TYR H 5.000 2.500 6.000 4.595 4.024 5.252 . 0 0 "[ . 1 . 2]" 1
220 1 26 TYR QD 1 41 TYR HA 2.500 . 3.500 3.034 2.576 3.475 . 0 0 "[ . 1 . 2]" 1
221 1 26 TYR H 1 41 TYR HA 3.500 . 4.500 3.491 3.138 3.877 . 0 0 "[ . 1 . 2]" 1
222 1 26 TYR QD 1 42 LYS QB 2.500 . 3.500 3.397 2.897 3.503 0.003 4 0 "[ . 1 . 2]" 1
223 1 26 TYR QD 1 42 LYS QD 3.500 . 4.500 3.386 2.116 4.454 . 0 0 "[ . 1 . 2]" 1
224 1 26 TYR QD 1 42 LYS QG 3.500 . 4.500 2.273 1.997 2.605 0.003 12 0 "[ . 1 . 2]" 1
225 1 26 TYR QD 1 42 LYS H 3.500 . 4.500 3.990 3.601 4.418 . 0 0 "[ . 1 . 2]" 1
226 1 26 TYR QE 1 42 LYS QB 2.500 . 3.500 2.947 2.600 3.273 . 0 0 "[ . 1 . 2]" 1
227 1 26 TYR H 1 42 LYS H 5.000 2.500 6.000 5.364 4.729 5.833 . 0 0 "[ . 1 . 2]" 1
228 1 26 TYR QE 1 51 ARG HB3 3.500 . 4.500 3.864 3.551 4.374 . 0 0 "[ . 1 . 2]" 1
229 1 26 TYR QE 1 51 ARG QD 2.500 . 3.500 3.238 2.816 3.501 0.001 13 0 "[ . 1 . 2]" 1
230 1 27 GLY HA3 1 28 GLN H 2.500 . 3.500 2.806 2.476 3.216 . 0 0 "[ . 1 . 2]" 1
231 1 27 GLY HA2 1 28 GLN H 2.500 . 3.500 2.364 2.140 2.652 . 0 0 "[ . 1 . 2]" 1
232 1 27 GLY H 1 28 GLN H 5.000 2.500 6.000 4.398 4.193 4.502 . 0 0 "[ . 1 . 2]" 1
233 1 27 GLY QA 1 40 TYR QD 5.000 2.500 6.000 3.441 2.713 4.118 . 0 0 "[ . 1 . 2]" 1
234 1 27 GLY H 1 40 TYR HB2 5.000 2.500 6.000 3.055 2.527 3.725 . 0 0 "[ . 1 . 2]" 1
235 1 27 GLY H 1 40 TYR H 5.000 2.500 6.000 4.213 3.891 4.502 . 0 0 "[ . 1 . 2]" 1
236 1 27 GLY H 1 41 TYR HA 5.000 2.500 6.000 4.834 4.518 5.275 . 0 0 "[ . 1 . 2]" 1
237 1 28 GLN HA 1 29 LYS HA 5.000 2.500 6.000 4.412 4.379 4.514 . 0 0 "[ . 1 . 2]" 1
238 1 28 GLN HA 1 29 LYS H 2.500 . 3.500 2.250 2.142 2.482 . 0 0 "[ . 1 . 2]" 1
239 1 28 GLN HB3 1 29 LYS H 3.500 . 4.500 3.982 3.668 4.342 . 0 0 "[ . 1 . 2]" 1
240 1 28 GLN HG3 1 29 LYS H 5.000 2.500 6.000 4.370 3.803 5.302 . 0 0 "[ . 1 . 2]" 1
241 1 28 GLN HG2 1 29 LYS H 5.000 2.500 6.000 5.060 3.672 5.532 . 0 0 "[ . 1 . 2]" 1
242 1 28 GLN H 1 29 LYS H 5.000 2.500 6.000 4.277 3.974 4.543 . 0 0 "[ . 1 . 2]" 1
243 1 28 GLN QE 1 37 PRO QG 5.000 2.500 6.000 5.016 3.188 5.956 . 0 0 "[ . 1 . 2]" 1
244 1 28 GLN HA 1 38 ARG HB2 5.000 2.500 6.000 4.965 3.959 5.585 . 0 0 "[ . 1 . 2]" 1
245 1 28 GLN HA 1 39 SER HA 3.500 . 4.500 2.992 2.515 3.634 . 0 0 "[ . 1 . 2]" 1
246 1 28 GLN HA 1 39 SER HB3 5.000 2.500 6.000 5.210 4.617 5.959 . 0 0 "[ . 1 . 2]" 1
247 1 28 GLN HB3 1 39 SER HA 3.500 . 4.500 3.021 2.531 3.995 . 0 0 "[ . 1 . 2]" 1
248 1 28 GLN HB2 1 39 SER HA 3.500 . 4.500 3.228 2.499 3.992 . 0 0 "[ . 1 . 2]" 1
249 1 28 GLN HA 1 40 TYR QD 3.500 . 4.500 2.724 2.016 3.542 . 0 0 "[ . 1 . 2]" 1
250 1 28 GLN HA 1 40 TYR QE 3.500 . 4.500 3.487 2.731 4.476 . 0 0 "[ . 1 . 2]" 1
251 1 28 GLN HA 1 40 TYR H 3.500 . 4.500 3.294 2.844 3.755 . 0 0 "[ . 1 . 2]" 1
252 1 28 GLN HB3 1 40 TYR H 5.000 2.500 6.000 3.566 2.914 4.300 . 0 0 "[ . 1 . 2]" 1
253 1 29 LYS HA 1 30 VAL HB 5.000 2.500 6.000 4.385 4.305 4.490 . 0 0 "[ . 1 . 2]" 1
254 1 29 LYS HA 1 30 VAL H 2.000 . 2.800 2.395 2.177 2.649 . 0 0 "[ . 1 . 2]" 1
255 1 29 LYS QB 1 30 VAL H 3.500 . 4.500 2.570 2.000 3.302 . 0 0 "[ . 1 . 2]" 1
256 1 29 LYS HB3 1 30 VAL H 3.500 . 4.500 2.884 2.012 4.113 . 0 0 "[ . 1 . 2]" 1
257 1 29 LYS HB2 1 30 VAL H 3.500 . 4.500 3.616 2.016 4.397 . 0 0 "[ . 1 . 2]" 1
258 1 29 LYS QD 1 30 VAL H 3.500 . 4.500 3.241 2.065 4.455 . 0 0 "[ . 1 . 2]" 1
259 1 29 LYS QG 1 30 VAL H 3.500 . 4.500 3.640 2.236 4.322 . 0 0 "[ . 1 . 2]" 1
260 1 29 LYS H 1 30 VAL H 5.000 2.500 6.000 4.459 4.355 4.551 . 0 0 "[ . 1 . 2]" 1
261 1 29 LYS QE 1 31 VAL MG1 5.000 2.500 6.000 5.584 4.238 6.001 0.001 19 0 "[ . 1 . 2]" 1
262 1 29 LYS QE 1 31 VAL MG2 5.000 2.500 6.000 4.123 3.090 4.791 . 0 0 "[ . 1 . 2]" 1
263 1 29 LYS H 1 38 ARG H 3.500 . 4.500 3.792 3.238 4.315 . 0 0 "[ . 1 . 2]" 1
264 1 29 LYS QB 1 38 ARG QD 5.000 2.500 6.000 3.255 2.499 5.450 0.001 14 0 "[ . 1 . 2]" 1
265 1 29 LYS QB 1 38 ARG H 5.000 2.500 6.000 4.345 3.604 5.380 . 0 0 "[ . 1 . 2]" 1
266 1 29 LYS H 1 38 ARG HB3 2.500 . 3.500 3.276 2.976 3.500 0.000 16 0 "[ . 1 . 2]" 1
267 1 29 LYS H 1 38 ARG HB2 3.500 . 4.500 3.045 2.258 3.574 . 0 0 "[ . 1 . 2]" 1
268 1 29 LYS H 1 39 SER HA 3.500 . 4.500 3.890 3.377 4.433 . 0 0 "[ . 1 . 2]" 1
269 1 29 LYS QB 1 40 TYR QE 3.500 . 4.500 2.545 1.999 3.504 0.001 4 0 "[ . 1 . 2]" 1
270 1 29 LYS HB3 1 40 TYR QE 3.500 . 4.500 3.750 2.967 4.361 . 0 0 "[ . 1 . 2]" 1
271 1 29 LYS QD 1 40 TYR QE 3.500 . 4.500 3.988 2.768 4.500 . 0 0 "[ . 1 . 2]" 1
272 1 29 LYS HB2 1 40 TYR QE 3.500 . 4.500 2.835 2.008 4.499 . 0 0 "[ . 1 . 2]" 1
273 1 29 LYS QE 1 40 TYR QE 3.500 . 4.500 3.883 2.835 4.491 . 0 0 "[ . 1 . 2]" 1
274 1 29 LYS QG 1 40 TYR QE 2.500 . 3.500 2.221 1.914 3.394 . 0 0 "[ . 1 . 2]" 1
275 1 29 LYS H 1 40 TYR QD 3.500 . 4.500 3.895 2.877 4.463 . 0 0 "[ . 1 . 2]" 1
276 1 29 LYS H 1 40 TYR QE 3.500 . 4.500 3.112 2.111 4.187 . 0 0 "[ . 1 . 2]" 1
277 1 30 VAL HA 1 31 VAL MG2 3.500 . 4.500 3.390 3.226 3.612 . 0 0 "[ . 1 . 2]" 1
278 1 30 VAL HA 1 31 VAL H 2.000 . 2.800 2.241 2.148 2.331 . 0 0 "[ . 1 . 2]" 1
279 1 30 VAL HB 1 31 VAL H 5.000 2.500 6.000 4.031 3.875 4.387 . 0 0 "[ . 1 . 2]" 1
280 1 30 VAL MG2 1 31 VAL H 2.500 . 3.500 2.163 1.913 3.028 . 0 0 "[ . 1 . 2]" 1
281 1 30 VAL H 1 31 VAL H 5.000 2.500 6.000 4.445 4.166 4.558 . 0 0 "[ . 1 . 2]" 1
282 1 30 VAL MG2 1 32 LYS H 5.000 2.500 6.000 4.365 3.916 4.932 . 0 0 "[ . 1 . 2]" 1
283 1 30 VAL MG2 1 34 ASN H 5.000 2.500 6.000 5.413 4.967 6.001 0.001 7 0 "[ . 1 . 2]" 1
284 1 30 VAL HA 1 37 PRO HA 3.500 . 4.500 3.125 2.593 3.747 . 0 0 "[ . 1 . 2]" 1
285 1 30 VAL HA 1 37 PRO QB 3.500 . 4.500 3.257 2.609 4.499 . 0 0 "[ . 1 . 2]" 1
286 1 30 VAL MG2 1 37 PRO HA 5.000 2.500 6.000 3.540 2.970 4.105 . 0 0 "[ . 1 . 2]" 1
287 1 30 VAL HA 1 38 ARG H 3.500 . 4.500 3.033 2.644 3.478 . 0 0 "[ . 1 . 2]" 1
288 1 31 VAL HA 1 32 LYS HA 5.000 2.500 6.000 4.362 4.334 4.417 . 0 0 "[ . 1 . 2]" 1
289 1 31 VAL HA 1 32 LYS H 2.000 . 2.800 2.192 2.142 2.321 . 0 0 "[ . 1 . 2]" 1
290 1 31 VAL HB 1 32 LYS H 3.500 . 4.500 4.000 3.631 4.287 . 0 0 "[ . 1 . 2]" 1
291 1 31 VAL MG1 1 32 LYS H 3.500 . 4.500 2.425 1.999 2.923 0.001 6 0 "[ . 1 . 2]" 1
292 1 31 VAL MG2 1 32 LYS H 3.500 . 4.500 4.086 3.904 4.219 . 0 0 "[ . 1 . 2]" 1
293 1 31 VAL H 1 32 LYS H 5.000 2.500 6.000 4.388 4.172 4.589 . 0 0 "[ . 1 . 2]" 1
294 1 31 VAL HB 1 34 ASN HB3 3.500 . 4.500 3.593 3.228 3.917 . 0 0 "[ . 1 . 2]" 1
295 1 31 VAL HB 1 34 ASN HB2 2.500 . 3.500 2.152 1.993 2.478 . 0 0 "[ . 1 . 2]" 1
296 1 31 VAL HB 1 34 ASN QD 5.000 2.500 6.000 3.696 2.846 4.824 . 0 0 "[ . 1 . 2]" 1
297 1 31 VAL HB 1 34 ASN H 5.000 2.500 6.000 3.369 2.697 3.938 . 0 0 "[ . 1 . 2]" 1
298 1 31 VAL MG1 1 34 ASN HB3 3.500 . 4.500 4.086 3.554 4.507 0.007 1 0 "[ . 1 . 2]" 1
299 1 31 VAL MG1 1 34 ASN HB2 3.500 . 4.500 2.819 2.296 3.467 . 0 0 "[ . 1 . 2]" 1
300 1 31 VAL MG1 1 34 ASN QD 3.500 . 4.500 2.964 2.300 4.048 . 0 0 "[ . 1 . 2]" 1
301 1 31 VAL MG1 1 34 ASN H 5.000 2.500 6.000 2.921 2.493 3.628 0.007 1 0 "[ . 1 . 2]" 1
302 1 31 VAL MG2 1 34 ASN HB3 3.500 . 4.500 4.312 3.780 4.502 0.002 7 0 "[ . 1 . 2]" 1
303 1 31 VAL MG2 1 34 ASN HB2 3.500 . 4.500 3.489 3.028 3.866 . 0 0 "[ . 1 . 2]" 1
304 1 31 VAL MG2 1 34 ASN H 5.000 2.500 6.000 4.806 4.286 5.280 . 0 0 "[ . 1 . 2]" 1
305 1 31 VAL H 1 34 ASN HB2 5.000 2.500 6.000 4.255 3.443 4.796 . 0 0 "[ . 1 . 2]" 1
306 1 31 VAL H 1 37 PRO HA 5.000 2.500 6.000 3.275 2.618 4.114 . 0 0 "[ . 1 . 2]" 1
307 1 31 VAL MG2 1 38 ARG H 3.500 . 4.500 3.769 2.686 4.472 . 0 0 "[ . 1 . 2]" 1
308 1 31 VAL H 1 38 ARG H 5.000 2.500 6.000 4.230 3.598 4.758 . 0 0 "[ . 1 . 2]" 1
309 1 32 LYS HA 1 33 GLY H 2.500 . 3.500 2.251 2.144 3.505 0.005 1 0 "[ . 1 . 2]" 1
310 1 32 LYS QB 1 33 GLY H 3.500 . 4.500 3.451 2.778 3.862 . 0 0 "[ . 1 . 2]" 1
311 1 32 LYS HG3 1 33 GLY H 5.000 2.500 6.000 4.681 3.306 5.885 . 0 0 "[ . 1 . 2]" 1
312 1 32 LYS HG2 1 33 GLY H 5.000 2.500 6.000 4.648 3.095 5.567 . 0 0 "[ . 1 . 2]" 1
313 1 32 LYS H 1 33 GLY H 5.000 2.500 6.000 4.305 2.577 4.634 . 0 0 "[ . 1 . 2]" 1
314 1 32 LYS HA 1 34 ASN H 3.500 . 4.500 3.941 3.468 4.380 . 0 0 "[ . 1 . 2]" 1
315 1 33 GLY QA 1 34 ASN HA 3.500 . 4.500 3.998 3.982 4.011 . 0 0 "[ . 1 . 2]" 1
316 1 33 GLY HA3 1 34 ASN H 3.500 . 4.500 2.883 2.606 3.464 . 0 0 "[ . 1 . 2]" 1
317 1 33 GLY HA2 1 34 ASN H 3.500 . 4.500 3.495 3.030 3.569 . 0 0 "[ . 1 . 2]" 1
318 1 33 GLY H 1 34 ASN H 3.500 . 4.500 2.842 2.105 3.555 . 0 0 "[ . 1 . 2]" 1
319 1 34 ASN HA 1 35 PRO HA 5.000 2.500 6.000 4.474 4.436 4.565 . 0 0 "[ . 1 . 2]" 1
320 1 34 ASN HA 1 35 PRO HD3 2.000 . 2.800 2.281 2.123 2.499 . 0 0 "[ . 1 . 2]" 1
321 1 34 ASN HA 1 35 PRO HD2 2.000 . 2.800 2.226 1.985 2.376 . 0 0 "[ . 1 . 2]" 1
322 1 34 ASN HA 1 35 PRO QG 3.500 . 4.500 3.901 3.823 3.952 . 0 0 "[ . 1 . 2]" 1
323 1 34 ASN HB3 1 35 PRO HD3 5.000 2.500 6.000 4.206 3.752 4.679 . 0 0 "[ . 1 . 2]" 1
324 1 34 ASN HB3 1 35 PRO HD2 5.000 2.500 6.000 3.084 2.498 4.000 0.002 15 0 "[ . 1 . 2]" 1
325 1 34 ASN HB2 1 35 PRO QD 5.000 2.500 6.000 4.097 3.719 4.424 . 0 0 "[ . 1 . 2]" 1
326 1 34 ASN H 1 35 PRO QD 3.500 . 4.500 4.273 3.870 4.394 . 0 0 "[ . 1 . 2]" 1
327 1 34 ASN HA 1 36 TYR H 5.000 2.500 6.000 3.802 3.505 4.220 . 0 0 "[ . 1 . 2]" 1
328 1 34 ASN HB3 1 36 TYR H 5.000 2.500 6.000 2.904 2.582 3.278 . 0 0 "[ . 1 . 2]" 1
329 1 34 ASN QD 1 57 ALA HA 5.000 2.500 6.000 4.266 3.250 5.411 . 0 0 "[ . 1 . 2]" 1
330 1 34 ASN HA 1 58 ALA HA 5.000 2.500 6.000 5.590 5.127 6.000 . 0 0 "[ . 1 . 2]" 1
331 1 34 ASN HA 1 58 ALA MB 2.500 . 3.500 2.867 2.285 3.240 . 0 0 "[ . 1 . 2]" 1
332 1 34 ASN HB3 1 58 ALA MB 2.500 . 3.500 3.034 2.255 3.501 0.001 14 0 "[ . 1 . 2]" 1
333 1 34 ASN QD 1 58 ALA HA 5.000 2.500 6.000 5.117 4.280 5.833 . 0 0 "[ . 1 . 2]" 1
334 1 34 ASN QD 1 58 ALA MB 3.500 . 4.500 2.767 2.158 3.724 . 0 0 "[ . 1 . 2]" 1
335 1 34 ASN QD 1 58 ALA H 5.000 2.500 6.000 3.286 2.550 4.126 . 0 0 "[ . 1 . 2]" 1
336 1 34 ASN QD 1 59 THR H 5.000 2.500 6.000 4.129 3.044 5.133 . 0 0 "[ . 1 . 2]" 1
337 1 35 PRO HA 1 36 TYR H 3.500 . 4.500 3.481 3.336 3.558 . 0 0 "[ . 1 . 2]" 1
338 1 35 PRO QB 1 36 TYR QE 5.000 2.500 6.000 4.053 3.291 4.851 . 0 0 "[ . 1 . 2]" 1
339 1 35 PRO HB3 1 36 TYR QD 5.000 2.500 6.000 5.370 4.893 5.799 . 0 0 "[ . 1 . 2]" 1
340 1 35 PRO HB3 1 36 TYR H 5.000 2.500 6.000 4.217 3.891 4.481 . 0 0 "[ . 1 . 2]" 1
341 1 35 PRO QD 1 36 TYR QD 3.500 . 4.500 3.676 3.269 4.201 . 0 0 "[ . 1 . 2]" 1
342 1 35 PRO HB2 1 36 TYR QD 5.000 2.500 6.000 3.999 3.245 4.578 . 0 0 "[ . 1 . 2]" 1
343 1 35 PRO QD 1 36 TYR H 3.500 . 4.500 2.580 2.411 2.882 . 0 0 "[ . 1 . 2]" 1
344 1 35 PRO HB2 1 36 TYR H 5.000 2.500 6.000 3.461 2.503 3.972 . 0 0 "[ . 1 . 2]" 1
345 1 35 PRO QG 1 36 TYR QD 3.500 . 4.500 3.260 2.791 4.261 . 0 0 "[ . 1 . 2]" 1
346 1 35 PRO QG 1 36 TYR QE 3.500 . 4.500 3.425 2.836 4.350 . 0 0 "[ . 1 . 2]" 1
347 1 35 PRO QG 1 36 TYR H 3.500 . 4.500 2.705 2.038 3.947 . 0 0 "[ . 1 . 2]" 1
348 1 35 PRO HA 1 37 PRO QD 5.000 2.500 6.000 4.424 3.790 5.565 . 0 0 "[ . 1 . 2]" 1
349 1 35 PRO HD3 1 58 ALA MB 3.500 . 4.500 3.290 2.681 4.182 . 0 0 "[ . 1 . 2]" 1
350 1 35 PRO HD2 1 58 ALA MB 3.500 . 4.500 2.351 2.006 3.198 . 0 0 "[ . 1 . 2]" 1
351 1 36 TYR HA 1 37 PRO HD3 2.500 . 3.500 2.316 2.038 2.594 . 0 0 "[ . 1 . 2]" 1
352 1 36 TYR HA 1 37 PRO HD2 2.500 . 3.500 2.231 1.977 2.437 . 0 0 "[ . 1 . 2]" 1
353 1 36 TYR HA 1 37 PRO QG 3.500 . 4.500 3.902 3.826 3.986 . 0 0 "[ . 1 . 2]" 1
354 1 36 TYR HB3 1 37 PRO QD 3.500 . 4.500 3.421 2.424 3.854 . 0 0 "[ . 1 . 2]" 1
355 1 36 TYR HB2 1 37 PRO QD 5.000 2.500 6.000 4.249 3.636 4.408 . 0 0 "[ . 1 . 2]" 1
356 1 36 TYR QD 1 37 PRO HD3 3.500 . 4.500 4.222 3.805 4.501 0.001 3 0 "[ . 1 . 2]" 1
357 1 36 TYR QD 1 37 PRO HD2 3.500 . 4.500 3.672 2.927 4.222 . 0 0 "[ . 1 . 2]" 1
358 1 36 TYR H 1 37 PRO QD 5.000 2.500 6.000 3.991 3.606 4.391 . 0 0 "[ . 1 . 2]" 1
359 1 36 TYR HB3 1 56 ARG QB 3.500 . 4.500 2.749 2.092 3.865 . 0 0 "[ . 1 . 2]" 1
360 1 36 TYR HB3 1 56 ARG H 5.000 2.500 6.000 4.735 3.610 5.869 . 0 0 "[ . 1 . 2]" 1
361 1 36 TYR HB2 1 56 ARG QB 3.500 . 4.500 2.562 1.998 3.247 0.002 7 0 "[ . 1 . 2]" 1
362 1 36 TYR HB2 1 56 ARG QD 3.500 . 4.500 3.517 2.688 4.318 . 0 0 "[ . 1 . 2]" 1
363 1 36 TYR HB2 1 56 ARG H 5.000 2.500 6.000 4.483 3.861 4.900 . 0 0 "[ . 1 . 2]" 1
364 1 36 TYR QD 1 56 ARG QB 3.500 . 4.500 2.893 2.386 3.523 . 0 0 "[ . 1 . 2]" 1
365 1 36 TYR QD 1 56 ARG QD 5.000 2.500 6.000 3.370 2.812 4.008 . 0 0 "[ . 1 . 2]" 1
366 1 36 TYR QD 1 58 ALA HA 3.500 . 4.500 3.683 2.580 4.460 . 0 0 "[ . 1 . 2]" 1
367 1 36 TYR QD 1 58 ALA MB 3.500 . 4.500 3.253 2.355 4.369 . 0 0 "[ . 1 . 2]" 1
368 1 36 TYR QE 1 58 ALA HA 3.500 . 4.500 3.968 3.300 4.464 . 0 0 "[ . 1 . 2]" 1
369 1 36 TYR QE 1 58 ALA MB 5.000 2.500 6.000 4.095 3.444 4.806 . 0 0 "[ . 1 . 2]" 1
370 1 37 PRO HA 1 38 ARG H 2.000 . 2.800 2.452 2.253 2.742 . 0 0 "[ . 1 . 2]" 1
371 1 37 PRO QB 1 38 ARG H 3.500 . 4.500 2.530 2.152 2.934 . 0 0 "[ . 1 . 2]" 1
372 1 37 PRO QG 1 38 ARG H 5.000 2.500 6.000 4.232 4.046 4.525 . 0 0 "[ . 1 . 2]" 1
373 1 38 ARG HA 1 39 SER H 2.000 . 2.800 2.199 2.140 2.320 . 0 0 "[ . 1 . 2]" 1
374 1 38 ARG HB3 1 39 SER H 5.000 2.500 6.000 3.297 2.730 3.936 . 0 0 "[ . 1 . 2]" 1
375 1 38 ARG HB2 1 39 SER H 5.000 2.500 6.000 4.311 3.957 4.614 . 0 0 "[ . 1 . 2]" 1
376 1 38 ARG HG3 1 39 SER H 5.000 2.500 6.000 4.730 4.237 5.422 . 0 0 "[ . 1 . 2]" 1
377 1 38 ARG HG2 1 39 SER H 5.000 2.500 6.000 4.011 3.424 4.614 . 0 0 "[ . 1 . 2]" 1
378 1 38 ARG HB3 1 40 TYR QE 5.000 2.500 6.000 3.324 2.764 4.051 . 0 0 "[ . 1 . 2]" 1
379 1 38 ARG QD 1 40 TYR QE 3.500 . 4.500 3.639 2.650 4.205 . 0 0 "[ . 1 . 2]" 1
380 1 38 ARG QG 1 40 TYR QE 5.000 2.500 6.000 4.107 3.082 5.050 . 0 0 "[ . 1 . 2]" 1
381 1 38 ARG HA 1 55 GLU QG 3.500 . 4.500 3.998 3.555 4.499 . 0 0 "[ . 1 . 2]" 1
382 1 38 ARG QD 1 55 GLU QG 3.500 . 4.500 2.798 2.045 3.886 . 0 0 "[ . 1 . 2]" 1
383 1 38 ARG HA 1 56 ARG H 3.500 . 4.500 4.162 3.538 4.503 0.003 10 0 "[ . 1 . 2]" 1
384 1 39 SER HA 1 40 TYR H 2.000 . 2.800 2.239 2.143 2.384 . 0 0 "[ . 1 . 2]" 1
385 1 39 SER HB3 1 40 TYR H 3.500 . 4.500 3.002 2.555 3.598 . 0 0 "[ . 1 . 2]" 1
386 1 39 SER HB3 1 41 TYR QE 3.500 . 4.500 2.805 2.036 3.630 . 0 0 "[ . 1 . 2]" 1
387 1 39 SER HB2 1 41 TYR QD 5.000 2.500 6.000 4.251 3.623 4.821 . 0 0 "[ . 1 . 2]" 1
388 1 39 SER HB2 1 41 TYR QE 2.500 . 3.500 2.539 2.000 3.436 . 0 0 "[ . 1 . 2]" 1
389 1 39 SER H 1 41 TYR QE 5.000 2.500 6.000 4.848 4.230 5.530 . 0 0 "[ . 1 . 2]" 1
390 1 39 SER HB2 1 54 VAL HB 3.500 . 4.500 2.783 2.000 3.626 . 0 0 "[ . 1 . 2]" 1
391 1 39 SER H 1 54 VAL HB 5.000 2.500 6.000 3.494 2.826 4.018 . 0 0 "[ . 1 . 2]" 1
392 1 39 SER H 1 54 VAL MG1 5.000 2.500 6.000 4.240 3.632 4.755 . 0 0 "[ . 1 . 2]" 1
393 1 39 SER H 1 54 VAL MG2 5.000 2.500 6.000 4.822 4.269 5.234 . 0 0 "[ . 1 . 2]" 1
394 1 39 SER H 1 54 VAL H 3.500 . 4.500 4.146 3.697 4.502 0.002 19 0 "[ . 1 . 2]" 1
395 1 40 TYR HA 1 41 TYR QD 3.500 . 4.500 3.443 2.939 4.302 . 0 0 "[ . 1 . 2]" 1
396 1 40 TYR HA 1 41 TYR H 2.500 . 3.500 2.173 2.139 2.258 . 0 0 "[ . 1 . 2]" 1
397 1 40 TYR HB3 1 41 TYR H 5.000 2.500 6.000 3.328 2.813 3.879 . 0 0 "[ . 1 . 2]" 1
398 1 40 TYR HB2 1 41 TYR H 5.000 2.500 6.000 4.164 3.838 4.390 . 0 0 "[ . 1 . 2]" 1
399 1 40 TYR QD 1 41 TYR H 5.000 2.500 6.000 4.043 3.350 4.595 . 0 0 "[ . 1 . 2]" 1
400 1 40 TYR H 1 41 TYR H 5.000 2.500 6.000 4.258 3.708 4.562 . 0 0 "[ . 1 . 2]" 1
401 1 40 TYR HA 1 53 HIS HA 3.500 . 4.500 2.590 2.129 2.796 . 0 0 "[ . 1 . 2]" 1
402 1 40 TYR HA 1 53 HIS QB 3.500 . 4.500 4.174 3.767 4.450 . 0 0 "[ . 1 . 2]" 1
403 1 40 TYR HA 1 53 HIS HD2 5.000 2.500 6.000 3.791 3.105 4.782 . 0 0 "[ . 1 . 2]" 1
404 1 40 TYR HB3 1 53 HIS HA 5.000 2.500 6.000 3.756 2.939 4.517 . 0 0 "[ . 1 . 2]" 1
405 1 40 TYR QD 1 53 HIS HA 3.500 . 4.500 2.180 2.030 2.483 . 0 0 "[ . 1 . 2]" 1
406 1 40 TYR QD 1 53 HIS QB 3.500 . 4.500 2.446 2.059 2.872 . 0 0 "[ . 1 . 2]" 1
407 1 40 TYR QD 1 53 HIS HD2 2.500 . 3.500 2.508 2.000 3.477 . 0 0 "[ . 1 . 2]" 1
408 1 40 TYR QE 1 53 HIS QB 3.500 . 4.500 2.362 1.999 2.764 0.001 8 0 "[ . 1 . 2]" 1
409 1 40 TYR QE 1 53 HIS HD2 5.000 2.500 6.000 3.833 2.585 5.068 . 0 0 "[ . 1 . 2]" 1
410 1 41 TYR HA 1 42 LYS QG 5.000 2.500 6.000 3.522 3.394 3.699 . 0 0 "[ . 1 . 2]" 1
411 1 41 TYR HA 1 42 LYS H 2.000 . 2.800 2.554 2.406 2.680 . 0 0 "[ . 1 . 2]" 1
412 1 41 TYR HB3 1 42 LYS HA 5.000 2.500 6.000 4.353 4.154 4.505 . 0 0 "[ . 1 . 2]" 1
413 1 41 TYR HB3 1 42 LYS H 3.500 . 4.500 2.198 1.998 2.454 0.002 14 0 "[ . 1 . 2]" 1
414 1 41 TYR HB2 1 42 LYS HA 5.000 2.500 6.000 4.339 4.191 4.545 . 0 0 "[ . 1 . 2]" 1
415 1 41 TYR HB2 1 42 LYS H 3.500 . 4.500 3.252 2.954 3.617 . 0 0 "[ . 1 . 2]" 1
416 1 41 TYR QD 1 42 LYS H 3.500 . 4.500 3.860 3.506 4.142 . 0 0 "[ . 1 . 2]" 1
417 1 41 TYR H 1 42 LYS H 5.000 2.500 6.000 4.449 4.375 4.570 . 0 0 "[ . 1 . 2]" 1
418 1 41 TYR HB3 1 52 LYS QG 3.500 . 4.500 3.616 3.198 3.872 . 0 0 "[ . 1 . 2]" 1
419 1 41 TYR HB3 1 52 LYS HG3 5.000 2.500 6.000 4.235 3.877 4.606 . 0 0 "[ . 1 . 2]" 1
420 1 41 TYR HB3 1 52 LYS HG2 5.000 2.500 6.000 3.928 3.406 4.186 . 0 0 "[ . 1 . 2]" 1
421 1 41 TYR HB3 1 52 LYS H 5.000 2.500 6.000 5.162 4.780 5.417 . 0 0 "[ . 1 . 2]" 1
422 1 41 TYR HB2 1 52 LYS QG 3.500 . 4.500 2.350 2.128 2.512 . 0 0 "[ . 1 . 2]" 1
423 1 41 TYR HB2 1 52 LYS HG3 3.500 . 4.500 2.559 2.289 2.870 . 0 0 "[ . 1 . 2]" 1
424 1 41 TYR HB2 1 52 LYS HG2 3.500 . 4.500 2.747 2.531 2.883 . 0 0 "[ . 1 . 2]" 1
425 1 41 TYR HB2 1 52 LYS H 3.500 . 4.500 4.214 3.806 4.455 . 0 0 "[ . 1 . 2]" 1
426 1 41 TYR QD 1 52 LYS HG3 3.500 . 4.500 3.260 2.921 3.652 . 0 0 "[ . 1 . 2]" 1
427 1 41 TYR QD 1 52 LYS HG2 3.500 . 4.500 4.397 4.134 4.505 0.005 16 0 "[ . 1 . 2]" 1
428 1 41 TYR QD 1 52 LYS H 5.000 2.500 6.000 5.460 5.252 5.642 . 0 0 "[ . 1 . 2]" 1
429 1 41 TYR H 1 52 LYS H 3.500 . 4.500 3.767 3.458 4.182 . 0 0 "[ . 1 . 2]" 1
430 1 41 TYR H 1 53 HIS HD2 5.000 2.500 6.000 4.527 3.574 5.902 . 0 0 "[ . 1 . 2]" 1
431 1 41 TYR QD 1 54 VAL HB 5.000 2.500 6.000 3.732 3.299 4.192 . 0 0 "[ . 1 . 2]" 1
432 1 41 TYR QD 1 54 VAL MG2 2.500 . 3.500 2.091 1.872 2.354 . 0 0 "[ . 1 . 2]" 1
433 1 41 TYR QD 1 54 VAL H 5.000 2.500 6.000 3.935 3.236 4.859 . 0 0 "[ . 1 . 2]" 1
434 1 41 TYR QE 1 54 VAL HB 2.500 . 3.500 2.910 2.355 3.480 . 0 0 "[ . 1 . 2]" 1
435 1 41 TYR QE 1 54 VAL MG1 3.500 . 4.500 3.530 2.864 3.897 . 0 0 "[ . 1 . 2]" 1
436 1 41 TYR QE 1 54 VAL MG2 2.500 . 3.500 2.421 1.970 3.094 . 0 0 "[ . 1 . 2]" 1
437 1 41 TYR QE 1 54 VAL H 5.000 2.500 6.000 4.560 3.582 5.442 . 0 0 "[ . 1 . 2]" 1
438 1 42 LYS HA 1 43 CYS HA 5.000 2.500 6.000 4.353 4.343 4.372 . 0 0 "[ . 1 . 2]" 1
439 1 42 LYS HA 1 43 CYS HB3 5.000 2.500 6.000 4.792 4.581 4.877 . 0 0 "[ . 1 . 2]" 1
440 1 42 LYS HA 1 43 CYS HB2 5.000 2.500 6.000 4.402 4.331 4.590 . 0 0 "[ . 1 . 2]" 1
441 1 42 LYS HA 1 43 CYS H 2.000 . 2.800 2.159 2.140 2.178 . 0 0 "[ . 1 . 2]" 1
442 1 42 LYS QB 1 43 CYS H 2.500 . 3.500 3.116 3.022 3.260 . 0 0 "[ . 1 . 2]" 1
443 1 42 LYS H 1 43 CYS H 5.000 2.500 6.000 4.113 3.964 4.222 . 0 0 "[ . 1 . 2]" 1
444 1 42 LYS QG 1 44 THR MG 3.500 . 4.500 3.577 2.311 4.010 . 0 0 "[ . 1 . 2]" 1
445 1 42 LYS HA 1 51 ARG QD 5.000 2.500 6.000 4.265 3.647 5.588 . 0 0 "[ . 1 . 2]" 1
446 1 42 LYS HA 1 51 ARG QG 3.500 . 4.500 3.755 3.090 4.469 . 0 0 "[ . 1 . 2]" 1
447 1 42 LYS QB 1 51 ARG QG 3.500 . 4.500 2.340 1.998 3.056 0.002 12 0 "[ . 1 . 2]" 1
448 1 42 LYS HA 1 52 LYS QG 5.000 2.500 6.000 3.114 2.837 3.536 . 0 0 "[ . 1 . 2]" 1
449 1 42 LYS HA 1 52 LYS H 3.500 . 4.500 2.729 2.454 3.184 . 0 0 "[ . 1 . 2]" 1
450 1 43 CYS HA 1 44 THR MG 3.500 . 4.500 3.725 3.622 3.794 . 0 0 "[ . 1 . 2]" 1
451 1 43 CYS HA 1 44 THR H 2.500 . 3.500 2.199 2.176 2.237 . 0 0 "[ . 1 . 2]" 1
452 1 43 CYS HB3 1 44 THR H 5.000 2.500 6.000 4.379 4.321 4.446 . 0 0 "[ . 1 . 2]" 1
453 1 43 CYS HB2 1 44 THR H 5.000 2.500 6.000 4.557 4.460 4.604 . 0 0 "[ . 1 . 2]" 1
454 1 43 CYS H 1 44 THR H 3.500 . 4.500 4.247 4.156 4.318 . 0 0 "[ . 1 . 2]" 1
455 1 43 CYS HA 1 45 THR H 5.000 2.500 6.000 4.532 4.399 4.794 . 0 0 "[ . 1 . 2]" 1
456 1 43 CYS HB3 1 45 THR H 5.000 2.500 6.000 4.244 4.050 4.681 . 0 0 "[ . 1 . 2]" 1
457 1 43 CYS HB2 1 45 THR H 5.000 2.500 6.000 5.469 5.341 5.733 . 0 0 "[ . 1 . 2]" 1
458 1 43 CYS HB3 1 50 VAL HB 3.500 . 4.500 2.067 1.998 2.182 0.002 4 0 "[ . 1 . 2]" 1
459 1 43 CYS HB3 1 50 VAL MG2 5.000 2.500 6.000 2.868 2.694 2.997 . 0 0 "[ . 1 . 2]" 1
460 1 43 CYS HB3 1 50 VAL H 5.000 2.500 6.000 2.494 2.487 2.499 0.013 14 0 "[ . 1 . 2]" 1
461 1 43 CYS HB2 1 50 VAL HB 2.500 . 3.500 2.677 2.436 3.076 . 0 0 "[ . 1 . 2]" 1
462 1 43 CYS HB2 1 50 VAL MG1 3.500 . 4.500 3.775 3.519 4.188 . 0 0 "[ . 1 . 2]" 1
463 1 43 CYS HB2 1 50 VAL MG2 5.000 2.500 6.000 3.749 3.477 3.976 . 0 0 "[ . 1 . 2]" 1
464 1 43 CYS HB2 1 50 VAL H 5.000 2.500 6.000 4.113 4.019 4.243 . 0 0 "[ . 1 . 2]" 1
465 1 43 CYS H 1 50 VAL HB 3.500 . 4.500 2.897 2.656 3.053 . 0 0 "[ . 1 . 2]" 1
466 1 43 CYS H 1 50 VAL MG1 3.500 . 4.500 3.649 3.544 3.900 . 0 0 "[ . 1 . 2]" 1
467 1 43 CYS H 1 50 VAL H 3.500 . 4.500 3.710 3.479 3.835 . 0 0 "[ . 1 . 2]" 1
468 1 43 CYS H 1 52 LYS H 5.000 2.500 6.000 4.412 4.045 4.920 . 0 0 "[ . 1 . 2]" 1
469 1 43 CYS HA 1 72 HIS HE1 5.000 2.500 6.000 4.785 4.482 5.009 . 0 0 "[ . 1 . 2]" 1
470 1 43 CYS HB2 1 72 HIS HE1 3.500 . 4.500 2.566 2.226 2.887 . 0 0 "[ . 1 . 2]" 1
471 1 43 CYS H 1 72 HIS HE1 5.000 2.500 6.000 4.808 4.333 5.181 . 0 0 "[ . 1 . 2]" 1
472 1 44 THR HA 1 45 THR H 3.500 . 4.500 2.427 2.330 2.478 . 0 0 "[ . 1 . 2]" 1
473 1 44 THR MG 1 45 THR H 5.000 2.500 6.000 4.137 4.054 4.370 . 0 0 "[ . 1 . 2]" 1
474 1 44 THR H 1 45 THR H 3.500 . 4.500 3.709 3.610 3.886 . 0 0 "[ . 1 . 2]" 1
475 1 45 THR HA 1 46 PRO QD 2.000 . 2.800 2.068 2.015 2.128 . 0 0 "[ . 1 . 2]" 1
476 1 45 THR HA 1 46 PRO QG 3.500 . 4.500 3.947 3.911 4.017 . 0 0 "[ . 1 . 2]" 1
477 1 45 THR MG 1 46 PRO QD 2.500 . 3.500 1.792 1.736 1.881 . 0 0 "[ . 1 . 2]" 1
478 1 45 THR HB 1 48 CYS HB3 3.500 . 4.500 2.196 1.997 2.341 0.003 9 0 "[ . 1 . 2]" 1
479 1 45 THR HB 1 48 CYS HB2 3.500 . 4.500 3.143 2.854 3.597 . 0 0 "[ . 1 . 2]" 1
480 1 45 THR HB 1 48 CYS H 5.000 2.500 6.000 2.980 2.908 3.057 . 0 0 "[ . 1 . 2]" 1
481 1 45 THR MG 1 48 CYS HB3 3.500 . 4.500 3.637 3.401 3.743 . 0 0 "[ . 1 . 2]" 1
482 1 45 THR MG 1 48 CYS HB2 3.500 . 4.500 4.387 4.218 4.509 0.009 8 0 "[ . 1 . 2]" 1
483 1 45 THR MG 1 48 CYS H 3.500 . 4.500 4.485 4.367 4.509 0.009 4 0 "[ . 1 . 2]" 1
484 1 45 THR H 1 48 CYS HB3 5.000 2.500 6.000 2.769 2.498 3.360 0.002 13 0 "[ . 1 . 2]" 1
485 1 45 THR H 1 48 CYS HB2 5.000 2.500 6.000 4.498 4.225 4.992 . 0 0 "[ . 1 . 2]" 1
486 1 45 THR H 1 48 CYS H 5.000 2.500 6.000 3.750 3.460 3.898 . 0 0 "[ . 1 . 2]" 1
487 1 45 THR HB 1 74 HIS HD2 3.500 . 4.500 3.676 3.319 4.191 . 0 0 "[ . 1 . 2]" 1
488 1 45 THR MG 1 74 HIS HB3 3.500 . 4.500 3.954 3.444 4.333 . 0 0 "[ . 1 . 2]" 1
489 1 45 THR MG 1 74 HIS HB2 3.500 . 4.500 3.867 3.513 4.258 . 0 0 "[ . 1 . 2]" 1
490 1 45 THR MG 1 74 HIS HD2 3.500 . 4.500 4.112 3.880 4.492 . 0 0 "[ . 1 . 2]" 1
491 1 45 THR MG 1 74 HIS HE1 5.000 2.500 6.000 2.910 2.551 3.289 . 0 0 "[ . 1 . 2]" 1
492 1 45 THR H 1 74 HIS HD2 5.000 2.500 6.000 5.543 5.322 5.999 . 0 0 "[ . 1 . 2]" 1
493 1 46 PRO HA 1 47 GLY QA 3.500 . 4.500 3.952 3.895 4.245 . 0 0 "[ . 1 . 2]" 1
494 1 46 PRO HA 1 47 GLY H 3.500 . 4.500 2.481 2.232 3.524 . 0 0 "[ . 1 . 2]" 1
495 1 46 PRO QB 1 47 GLY H 5.000 2.500 6.000 3.656 2.760 3.842 . 0 0 "[ . 1 . 2]" 1
496 1 46 PRO HA 1 48 CYS H 5.000 2.500 6.000 4.098 3.892 4.543 . 0 0 "[ . 1 . 2]" 1
497 1 47 GLY HA3 1 48 CYS H 3.500 . 4.500 3.083 2.974 3.543 . 0 0 "[ . 1 . 2]" 1
498 1 47 GLY HA2 1 48 CYS H 3.500 . 4.500 3.375 2.786 3.485 . 0 0 "[ . 1 . 2]" 1
499 1 47 GLY H 1 48 CYS H 5.000 2.500 6.000 2.687 2.538 2.789 . 0 0 "[ . 1 . 2]" 1
500 1 48 CYS HA 1 49 GLY H 2.500 . 3.500 2.169 2.142 2.206 . 0 0 "[ . 1 . 2]" 1
501 1 48 CYS HB3 1 49 GLY H 3.500 . 4.500 4.169 4.061 4.335 . 0 0 "[ . 1 . 2]" 1
502 1 48 CYS HB2 1 49 GLY H 3.500 . 4.500 4.170 4.033 4.297 . 0 0 "[ . 1 . 2]" 1
503 1 48 CYS H 1 49 GLY H 5.000 2.500 6.000 4.455 4.102 4.564 . 0 0 "[ . 1 . 2]" 1
504 1 48 CYS HB2 1 50 VAL MG2 5.000 2.500 6.000 4.332 4.169 4.449 . 0 0 "[ . 1 . 2]" 1
505 1 48 CYS HB2 1 72 HIS HA 3.500 . 4.500 4.008 3.557 4.411 . 0 0 "[ . 1 . 2]" 1
506 1 48 CYS HA 1 73 ASN QD 3.500 . 4.500 3.526 2.725 4.468 . 0 0 "[ . 1 . 2]" 1
507 1 48 CYS HA 1 74 HIS HD2 5.000 2.500 6.000 4.302 4.121 4.630 . 0 0 "[ . 1 . 2]" 1
508 1 48 CYS HB3 1 74 HIS HD2 3.500 . 4.500 2.989 2.457 3.589 . 0 0 "[ . 1 . 2]" 1
509 1 48 CYS HB2 1 74 HIS HD2 2.500 . 3.500 2.035 1.937 2.452 . 0 0 "[ . 1 . 2]" 1
510 1 48 CYS H 1 74 HIS HD2 5.000 2.500 6.000 4.672 4.422 5.340 . 0 0 "[ . 1 . 2]" 1
511 1 49 GLY QA 1 50 VAL H 5.000 2.500 6.000 2.498 2.480 2.572 0.020 12 0 "[ . 1 . 2]" 1
512 1 49 GLY H 1 50 VAL HA 5.000 2.500 6.000 4.456 4.295 4.578 . 0 0 "[ . 1 . 2]" 1
513 1 49 GLY H 1 50 VAL HB 5.000 2.500 6.000 5.333 5.190 5.565 . 0 0 "[ . 1 . 2]" 1
514 1 49 GLY H 1 50 VAL MG2 5.000 2.500 6.000 3.086 2.967 3.302 . 0 0 "[ . 1 . 2]" 1
515 1 49 GLY H 1 50 VAL H 3.500 . 4.500 3.168 2.891 3.345 . 0 0 "[ . 1 . 2]" 1
516 1 50 VAL HA 1 51 ARG HA 5.000 2.500 6.000 4.431 4.399 4.471 . 0 0 "[ . 1 . 2]" 1
517 1 50 VAL HA 1 51 ARG QG 5.000 2.500 6.000 3.587 3.345 4.003 . 0 0 "[ . 1 . 2]" 1
518 1 50 VAL HA 1 51 ARG H 2.000 . 2.800 2.283 2.210 2.352 . 0 0 "[ . 1 . 2]" 1
519 1 50 VAL HB 1 51 ARG H 5.000 2.500 6.000 3.739 3.578 3.901 . 0 0 "[ . 1 . 2]" 1
520 1 50 VAL MG1 1 51 ARG HA 3.500 . 4.500 3.661 3.471 3.771 . 0 0 "[ . 1 . 2]" 1
521 1 50 VAL MG1 1 51 ARG H 2.500 . 3.500 1.967 1.888 2.059 . 0 0 "[ . 1 . 2]" 1
522 1 50 VAL MG2 1 51 ARG H 3.500 . 4.500 3.941 3.860 4.045 . 0 0 "[ . 1 . 2]" 1
523 1 50 VAL MG1 1 52 LYS HA 5.000 2.500 6.000 4.514 4.324 4.698 . 0 0 "[ . 1 . 2]" 1
524 1 50 VAL MG1 1 68 TYR HA 5.000 2.500 6.000 4.012 3.735 4.245 . 0 0 "[ . 1 . 2]" 1
525 1 50 VAL MG1 1 68 TYR QD 2.500 . 3.500 3.052 2.632 3.466 . 0 0 "[ . 1 . 2]" 1
526 1 50 VAL MG1 1 68 TYR QE 3.500 . 4.500 4.167 3.428 4.472 . 0 0 "[ . 1 . 2]" 1
527 1 50 VAL MG2 1 68 TYR QD 5.000 2.500 6.000 4.948 4.604 5.317 . 0 0 "[ . 1 . 2]" 1
528 1 50 VAL HA 1 69 GLU H 5.000 2.500 6.000 5.357 4.928 5.777 . 0 0 "[ . 1 . 2]" 1
529 1 50 VAL MG1 1 69 GLU H 3.500 . 4.500 3.107 2.594 3.512 . 0 0 "[ . 1 . 2]" 1
530 1 50 VAL MG2 1 69 GLU H 5.000 2.500 6.000 5.513 4.882 6.000 0.000 12 0 "[ . 1 . 2]" 1
531 1 50 VAL HA 1 70 GLY QA 5.000 2.500 6.000 3.084 2.767 3.479 . 0 0 "[ . 1 . 2]" 1
532 1 50 VAL MG1 1 70 GLY QA 5.000 2.500 6.000 2.641 2.498 2.888 0.002 16 0 "[ . 1 . 2]" 1
533 1 50 VAL MG2 1 70 GLY QA 3.500 . 4.500 3.012 2.727 3.220 . 0 0 "[ . 1 . 2]" 1
534 1 50 VAL MG2 1 70 GLY HA3 3.500 . 4.500 3.085 2.783 3.326 . 0 0 "[ . 1 . 2]" 1
535 1 50 VAL MG2 1 70 GLY HA2 3.500 . 4.500 4.233 3.917 4.471 . 0 0 "[ . 1 . 2]" 1
536 1 50 VAL MG1 1 71 LYS H 5.000 2.500 6.000 4.131 3.384 4.686 . 0 0 "[ . 1 . 2]" 1
537 1 50 VAL MG2 1 71 LYS HA 3.500 . 4.500 3.463 3.070 3.809 . 0 0 "[ . 1 . 2]" 1
538 1 50 VAL MG2 1 71 LYS HB3 5.000 2.500 6.000 4.927 4.552 5.290 . 0 0 "[ . 1 . 2]" 1
539 1 50 VAL MG2 1 71 LYS H 3.500 . 4.500 3.292 2.428 3.830 . 0 0 "[ . 1 . 2]" 1
540 1 50 VAL HB 1 72 HIS HE1 3.500 . 4.500 3.507 3.028 4.049 . 0 0 "[ . 1 . 2]" 1
541 1 50 VAL MG1 1 72 HIS HD2 5.000 2.500 6.000 4.666 4.236 5.014 . 0 0 "[ . 1 . 2]" 1
542 1 50 VAL MG1 1 72 HIS HE1 3.500 . 4.500 3.851 3.582 4.398 . 0 0 "[ . 1 . 2]" 1
543 1 50 VAL MG2 1 72 HIS HA 2.500 . 3.500 2.651 2.379 2.990 . 0 0 "[ . 1 . 2]" 1
544 1 50 VAL MG2 1 72 HIS HB3 3.500 . 4.500 4.224 3.956 4.501 0.001 16 0 "[ . 1 . 2]" 1
545 1 50 VAL MG2 1 72 HIS HD2 3.500 . 4.500 4.290 4.113 4.504 0.004 3 0 "[ . 1 . 2]" 1
546 1 50 VAL MG2 1 72 HIS HE1 3.500 . 4.500 3.308 3.073 3.771 . 0 0 "[ . 1 . 2]" 1
547 1 50 VAL MG2 1 72 HIS H 3.500 . 4.500 3.670 3.381 3.996 . 0 0 "[ . 1 . 2]" 1
548 1 50 VAL MG2 1 73 ASN H 3.500 . 4.500 4.064 3.749 4.461 . 0 0 "[ . 1 . 2]" 1
549 1 50 VAL MG2 1 74 HIS HD2 5.000 2.500 6.000 4.517 4.311 4.663 . 0 0 "[ . 1 . 2]" 1
550 1 51 ARG HA 1 52 LYS H 2.000 . 2.800 2.210 2.140 2.313 . 0 0 "[ . 1 . 2]" 1
551 1 51 ARG HB3 1 52 LYS H 3.500 . 4.500 3.053 2.670 3.438 . 0 0 "[ . 1 . 2]" 1
552 1 51 ARG HB2 1 52 LYS H 3.500 . 4.500 4.007 3.613 4.328 . 0 0 "[ . 1 . 2]" 1
553 1 51 ARG H 1 52 LYS H 5.000 2.500 6.000 4.366 4.140 4.476 . 0 0 "[ . 1 . 2]" 1
554 1 51 ARG H 1 69 GLU HB3 5.000 2.500 6.000 4.175 3.713 4.643 . 0 0 "[ . 1 . 2]" 1
555 1 51 ARG H 1 69 GLU H 3.500 . 4.500 3.552 3.118 3.926 . 0 0 "[ . 1 . 2]" 1
556 1 52 LYS HA 1 53 HIS H 2.500 . 3.500 2.311 2.163 2.434 . 0 0 "[ . 1 . 2]" 1
557 1 52 LYS HB3 1 53 HIS H 3.500 . 4.500 3.943 3.771 4.200 . 0 0 "[ . 1 . 2]" 1
558 1 52 LYS HB2 1 53 HIS H 3.500 . 4.500 2.704 2.380 3.201 . 0 0 "[ . 1 . 2]" 1
559 1 52 LYS HG3 1 53 HIS H 5.000 2.500 6.000 3.823 3.502 4.219 . 0 0 "[ . 1 . 2]" 1
560 1 52 LYS HG2 1 53 HIS H 5.000 2.500 6.000 4.817 4.592 5.081 . 0 0 "[ . 1 . 2]" 1
561 1 52 LYS H 1 53 HIS H 5.000 2.500 6.000 4.410 4.198 4.500 . 0 0 "[ . 1 . 2]" 1
562 1 52 LYS QE 1 54 VAL MG2 3.500 . 4.500 2.582 2.036 3.557 . 0 0 "[ . 1 . 2]" 1
563 1 52 LYS HD3 1 54 VAL MG2 5.000 2.500 6.000 4.635 4.084 5.094 . 0 0 "[ . 1 . 2]" 1
564 1 52 LYS HD2 1 54 VAL MG2 5.000 2.500 6.000 3.760 2.961 4.393 . 0 0 "[ . 1 . 2]" 1
565 1 52 LYS QG 1 54 VAL MG2 3.500 . 4.500 3.068 2.711 3.450 . 0 0 "[ . 1 . 2]" 1
566 1 52 LYS HA 1 66 THR MG 5.000 2.500 6.000 4.419 3.962 5.128 . 0 0 "[ . 1 . 2]" 1
567 1 52 LYS QB 1 66 THR MG 5.000 2.500 6.000 2.861 2.578 3.354 . 0 0 "[ . 1 . 2]" 1
568 1 52 LYS QD 1 66 THR MG 2.500 . 3.500 3.111 2.624 3.500 . 0 0 "[ . 1 . 2]" 1
569 1 52 LYS QE 1 66 THR MG 3.500 . 4.500 3.665 2.137 4.431 . 0 0 "[ . 1 . 2]" 1
570 1 52 LYS QG 1 66 THR MG 3.500 . 4.500 3.862 3.440 4.361 . 0 0 "[ . 1 . 2]" 1
571 1 52 LYS HA 1 68 TYR HA 5.000 2.500 6.000 2.725 2.508 2.934 . 0 0 "[ . 1 . 2]" 1
572 1 52 LYS HA 1 68 TYR QD 5.000 2.500 6.000 4.581 4.214 4.999 . 0 0 "[ . 1 . 2]" 1
573 1 52 LYS HA 1 68 TYR QE 5.000 2.500 6.000 5.491 4.967 5.892 . 0 0 "[ . 1 . 2]" 1
574 1 52 LYS QB 1 68 TYR HA 5.000 2.500 6.000 2.846 2.641 3.313 . 0 0 "[ . 1 . 2]" 1
575 1 52 LYS HB3 1 68 TYR QD 3.500 . 4.500 3.488 2.916 3.950 . 0 0 "[ . 1 . 2]" 1
576 1 52 LYS HB3 1 68 TYR QE 3.500 . 4.500 3.745 3.046 4.215 . 0 0 "[ . 1 . 2]" 1
577 1 52 LYS HB2 1 68 TYR QD 3.500 . 4.500 3.867 3.195 4.233 . 0 0 "[ . 1 . 2]" 1
578 1 52 LYS HB2 1 68 TYR QE 3.500 . 4.500 3.920 3.204 4.392 . 0 0 "[ . 1 . 2]" 1
579 1 52 LYS HD3 1 68 TYR QD 5.000 2.500 6.000 4.805 3.953 5.662 . 0 0 "[ . 1 . 2]" 1
580 1 52 LYS HD3 1 68 TYR QE 3.500 . 4.500 3.549 2.312 4.439 . 0 0 "[ . 1 . 2]" 1
581 1 52 LYS HD2 1 68 TYR QD 5.000 2.500 6.000 4.413 3.862 4.840 . 0 0 "[ . 1 . 2]" 1
582 1 52 LYS HD2 1 68 TYR QE 3.500 . 4.500 3.298 2.615 3.934 . 0 0 "[ . 1 . 2]" 1
583 1 52 LYS HG3 1 68 TYR QE 5.000 2.500 6.000 5.314 4.651 5.780 . 0 0 "[ . 1 . 2]" 1
584 1 52 LYS HG2 1 68 TYR QE 5.000 2.500 6.000 4.998 4.262 5.383 . 0 0 "[ . 1 . 2]" 1
585 1 52 LYS H 1 68 TYR HA 5.000 2.500 6.000 5.167 5.016 5.331 . 0 0 "[ . 1 . 2]" 1
586 1 52 LYS HA 1 69 GLU H 5.000 2.500 6.000 3.221 2.694 3.840 . 0 0 "[ . 1 . 2]" 1
587 1 53 HIS HA 1 54 VAL HA 5.000 2.500 6.000 4.404 4.383 4.498 . 0 0 "[ . 1 . 2]" 1
588 1 53 HIS HA 1 54 VAL MG2 3.500 . 4.500 3.469 3.120 3.759 . 0 0 "[ . 1 . 2]" 1
589 1 53 HIS HA 1 54 VAL H 2.500 . 3.500 2.185 2.139 2.426 . 0 0 "[ . 1 . 2]" 1
590 1 53 HIS QB 1 54 VAL H 3.500 . 4.500 3.129 2.395 3.509 . 0 0 "[ . 1 . 2]" 1
591 1 53 HIS H 1 66 THR HA 5.000 2.500 6.000 4.478 4.212 4.963 . 0 0 "[ . 1 . 2]" 1
592 1 53 HIS H 1 66 THR MG 5.000 2.500 6.000 3.262 2.836 3.816 . 0 0 "[ . 1 . 2]" 1
593 1 53 HIS QB 1 67 THR HB 5.000 2.500 6.000 2.819 2.503 3.782 . 0 0 "[ . 1 . 2]" 1
594 1 53 HIS QB 1 67 THR MG 3.500 . 4.500 4.095 3.697 4.496 . 0 0 "[ . 1 . 2]" 1
595 1 53 HIS QB 1 67 THR H 5.000 2.500 6.000 3.190 2.780 3.697 . 0 0 "[ . 1 . 2]" 1
596 1 53 HIS HE1 1 67 THR HB 5.000 2.500 6.000 4.415 3.861 5.005 . 0 0 "[ . 1 . 2]" 1
597 1 53 HIS HE1 1 67 THR MG 3.500 . 4.500 4.328 3.854 4.501 0.001 2 0 "[ . 1 . 2]" 1
598 1 53 HIS H 1 67 THR HB 5.000 2.500 6.000 3.112 2.640 3.573 . 0 0 "[ . 1 . 2]" 1
599 1 53 HIS H 1 67 THR MG 5.000 2.500 6.000 4.463 4.161 4.871 . 0 0 "[ . 1 . 2]" 1
600 1 53 HIS H 1 67 THR H 3.500 . 4.500 2.747 2.511 3.035 . 0 0 "[ . 1 . 2]" 1
601 1 53 HIS H 1 68 TYR HA 3.500 . 4.500 4.039 3.819 4.260 . 0 0 "[ . 1 . 2]" 1
602 1 53 HIS HE1 1 69 GLU QG 5.000 2.500 6.000 3.446 2.519 4.627 . 0 0 "[ . 1 . 2]" 1
603 1 54 VAL HA 1 55 GLU H 2.000 . 2.800 2.177 2.140 2.302 . 0 0 "[ . 1 . 2]" 1
604 1 54 VAL HB 1 55 GLU H 5.000 2.500 6.000 4.289 3.964 4.436 . 0 0 "[ . 1 . 2]" 1
605 1 54 VAL MG1 1 55 GLU H 2.500 . 3.500 2.976 2.281 3.446 . 0 0 "[ . 1 . 2]" 1
606 1 54 VAL MG2 1 55 GLU H 3.500 . 4.500 4.231 4.058 4.352 . 0 0 "[ . 1 . 2]" 1
607 1 54 VAL MG1 1 56 ARG HE 5.000 2.500 6.000 4.909 2.971 6.000 . 0 0 "[ . 1 . 2]" 1
608 1 54 VAL MG1 1 56 ARG H 5.000 2.500 6.000 4.501 3.850 5.124 . 0 0 "[ . 1 . 2]" 1
609 1 54 VAL MG1 1 64 VAL MG1 3.500 . 4.500 2.845 2.292 3.581 . 0 0 "[ . 1 . 2]" 1
610 1 54 VAL HA 1 66 THR MG 5.000 2.500 6.000 2.781 2.500 3.304 . 0 0 "[ . 1 . 2]" 1
611 1 54 VAL MG1 1 66 THR HA 5.000 2.500 6.000 4.231 3.871 4.699 . 0 0 "[ . 1 . 2]" 1
612 1 54 VAL MG1 1 66 THR MG 3.500 . 4.500 3.354 2.879 3.797 . 0 0 "[ . 1 . 2]" 1
613 1 54 VAL MG2 1 66 THR HA 3.500 . 4.500 4.127 3.730 4.499 . 0 0 "[ . 1 . 2]" 1
614 1 54 VAL MG2 1 66 THR MG 2.500 . 3.500 2.405 2.120 2.899 . 0 0 "[ . 1 . 2]" 1
615 1 54 VAL MG2 1 67 THR H 5.000 2.500 6.000 4.583 4.220 5.146 . 0 0 "[ . 1 . 2]" 1
616 1 55 GLU HA 1 56 ARG QG 5.000 2.500 6.000 4.591 3.904 5.685 . 0 0 "[ . 1 . 2]" 1
617 1 55 GLU HA 1 56 ARG H 2.000 . 2.800 2.189 2.140 2.302 . 0 0 "[ . 1 . 2]" 1
618 1 55 GLU QB 1 56 ARG H 5.000 2.500 6.000 3.238 2.729 3.882 . 0 0 "[ . 1 . 2]" 1
619 1 55 GLU QG 1 56 ARG H 3.500 . 4.500 3.615 2.299 4.303 . 0 0 "[ . 1 . 2]" 1
620 1 55 GLU HA 1 64 VAL MG1 5.000 2.500 6.000 5.264 4.730 5.799 . 0 0 "[ . 1 . 2]" 1
621 1 55 GLU H 1 64 VAL MG1 3.500 . 4.500 4.048 3.554 4.491 . 0 0 "[ . 1 . 2]" 1
622 1 55 GLU HA 1 65 VAL MG1 5.000 2.500 6.000 4.132 3.803 4.537 . 0 0 "[ . 1 . 2]" 1
623 1 55 GLU QG 1 65 VAL MG1 5.000 2.500 6.000 3.589 3.013 3.972 . 0 0 "[ . 1 . 2]" 1
624 1 55 GLU QG 1 65 VAL MG2 5.000 2.500 6.000 5.271 4.574 5.702 . 0 0 "[ . 1 . 2]" 1
625 1 55 GLU H 1 65 VAL MG1 2.500 . 3.500 3.049 2.543 3.344 . 0 0 "[ . 1 . 2]" 1
626 1 55 GLU H 1 65 VAL H 3.500 . 4.500 4.088 3.516 4.386 . 0 0 "[ . 1 . 2]" 1
627 1 56 ARG HA 1 57 ALA H 2.500 . 3.500 2.167 2.139 2.255 . 0 0 "[ . 1 . 2]" 1
628 1 56 ARG QB 1 57 ALA H 3.500 . 4.500 3.591 3.318 3.815 . 0 0 "[ . 1 . 2]" 1
629 1 56 ARG QG 1 57 ALA H 3.500 . 4.500 3.862 2.911 4.239 . 0 0 "[ . 1 . 2]" 1
630 1 56 ARG HA 1 64 VAL MG1 3.500 . 4.500 3.421 2.787 3.969 . 0 0 "[ . 1 . 2]" 1
631 1 56 ARG HA 1 64 VAL MG2 3.500 . 4.500 3.453 2.891 4.031 . 0 0 "[ . 1 . 2]" 1
632 1 56 ARG QB 1 64 VAL MG2 5.000 2.500 6.000 3.961 3.154 4.809 . 0 0 "[ . 1 . 2]" 1
633 1 56 ARG QG 1 64 VAL HA 3.500 . 4.500 3.076 2.438 3.843 . 0 0 "[ . 1 . 2]" 1
634 1 56 ARG QG 1 64 VAL MG1 3.500 . 4.500 2.655 2.002 3.611 . 0 0 "[ . 1 . 2]" 1
635 1 56 ARG QG 1 64 VAL MG2 2.500 . 3.500 2.453 1.856 3.038 . 0 0 "[ . 1 . 2]" 1
636 1 56 ARG HA 1 65 VAL H 3.500 . 4.500 3.343 2.830 4.115 . 0 0 "[ . 1 . 2]" 1
637 1 57 ALA HA 1 58 ALA H 2.000 . 2.800 2.147 2.136 2.195 . 0 0 "[ . 1 . 2]" 1
638 1 57 ALA MB 1 58 ALA H 2.500 . 3.500 3.289 3.085 3.501 0.001 3 0 "[ . 1 . 2]" 1
639 1 57 ALA H 1 58 ALA H 5.000 2.500 6.000 4.446 4.225 4.561 . 0 0 "[ . 1 . 2]" 1
640 1 57 ALA HA 1 59 THR H 5.000 2.500 6.000 3.774 3.494 4.110 . 0 0 "[ . 1 . 2]" 1
641 1 57 ALA MB 1 59 THR H 3.500 . 4.500 3.573 3.077 4.278 . 0 0 "[ . 1 . 2]" 1
642 1 57 ALA MB 1 60 ASP QB 2.500 . 3.500 2.656 1.901 3.308 . 0 0 "[ . 1 . 2]" 1
643 1 57 ALA MB 1 60 ASP H 2.500 . 3.500 2.922 2.584 3.073 . 0 0 "[ . 1 . 2]" 1
644 1 57 ALA MB 1 63 ALA HA 5.000 2.500 6.000 3.997 3.747 4.366 . 0 0 "[ . 1 . 2]" 1
645 1 57 ALA MB 1 63 ALA MB 2.000 . 2.800 1.743 1.673 1.859 . 0 0 "[ . 1 . 2]" 1
646 1 57 ALA MB 1 63 ALA H 3.500 . 4.500 3.149 2.375 3.746 . 0 0 "[ . 1 . 2]" 1
647 1 57 ALA H 1 63 ALA MB 3.500 . 4.500 3.058 2.499 3.705 . 0 0 "[ . 1 . 2]" 1
648 1 57 ALA H 1 63 ALA H 5.000 2.500 6.000 3.954 3.215 4.432 . 0 0 "[ . 1 . 2]" 1
649 1 57 ALA MB 1 64 VAL HA 5.000 2.500 6.000 4.174 3.577 4.804 . 0 0 "[ . 1 . 2]" 1
650 1 57 ALA H 1 64 VAL HA 3.500 . 4.500 3.069 2.542 3.709 . 0 0 "[ . 1 . 2]" 1
651 1 57 ALA H 1 64 VAL MG1 5.000 2.500 6.000 4.731 4.242 5.312 . 0 0 "[ . 1 . 2]" 1
652 1 57 ALA H 1 64 VAL MG2 5.000 2.500 6.000 4.212 3.686 4.922 . 0 0 "[ . 1 . 2]" 1
653 1 57 ALA MB 1 65 VAL MG1 2.500 . 3.500 3.397 3.158 3.503 0.003 8 0 "[ . 1 . 2]" 1
654 1 57 ALA H 1 65 VAL MG1 5.000 2.500 6.000 3.680 3.305 3.892 . 0 0 "[ . 1 . 2]" 1
655 1 57 ALA H 1 65 VAL H 5.000 2.500 6.000 3.364 2.981 3.867 . 0 0 "[ . 1 . 2]" 1
656 1 58 ALA HA 1 59 THR H 3.500 . 4.500 3.500 3.440 3.569 . 0 0 "[ . 1 . 2]" 1
657 1 58 ALA MB 1 59 THR HA 3.500 . 4.500 3.821 3.688 3.939 . 0 0 "[ . 1 . 2]" 1
658 1 58 ALA MB 1 59 THR MG 3.500 . 4.500 3.682 2.970 4.503 0.003 17 0 "[ . 1 . 2]" 1
659 1 58 ALA MB 1 59 THR H 2.500 . 3.500 2.712 2.244 3.013 . 0 0 "[ . 1 . 2]" 1
660 1 58 ALA H 1 59 THR MG 5.000 2.500 6.000 4.135 3.450 5.523 . 0 0 "[ . 1 . 2]" 1
661 1 58 ALA H 1 59 THR H 3.500 . 4.500 2.390 2.283 2.582 . 0 0 "[ . 1 . 2]" 1
662 1 58 ALA HA 1 60 ASP H 5.000 2.500 6.000 4.022 3.647 4.572 . 0 0 "[ . 1 . 2]" 1
663 1 58 ALA H 1 60 ASP H 5.000 2.500 6.000 4.118 3.749 4.497 . 0 0 "[ . 1 . 2]" 1
664 1 59 THR HA 1 60 ASP H 3.500 . 4.500 3.515 3.457 3.550 . 0 0 "[ . 1 . 2]" 1
665 1 59 THR HB 1 60 ASP HA 5.000 2.500 6.000 4.409 3.951 5.723 . 0 0 "[ . 1 . 2]" 1
666 1 59 THR HB 1 60 ASP H 5.000 2.500 6.000 3.595 2.826 4.191 . 0 0 "[ . 1 . 2]" 1
667 1 59 THR MG 1 60 ASP H 5.000 2.500 6.000 3.942 2.479 4.221 0.021 9 0 "[ . 1 . 2]" 1
668 1 59 THR H 1 60 ASP H 2.500 . 3.500 2.775 2.701 2.857 . 0 0 "[ . 1 . 2]" 1
669 1 60 ASP HA 1 61 PRO HD3 2.500 . 3.500 2.284 2.103 2.615 . 0 0 "[ . 1 . 2]" 1
670 1 60 ASP HA 1 61 PRO HD2 2.500 . 3.500 2.718 2.308 2.940 . 0 0 "[ . 1 . 2]" 1
671 1 60 ASP HA 1 61 PRO QG 3.500 . 4.500 4.024 3.941 4.105 . 0 0 "[ . 1 . 2]" 1
672 1 60 ASP QB 1 61 PRO QD 5.000 2.500 6.000 2.508 2.489 2.616 0.011 18 0 "[ . 1 . 2]" 1
673 1 60 ASP H 1 61 PRO HD3 5.000 2.500 6.000 5.021 4.866 5.298 . 0 0 "[ . 1 . 2]" 1
674 1 60 ASP H 1 61 PRO HD2 5.000 2.500 6.000 4.916 4.706 5.058 . 0 0 "[ . 1 . 2]" 1
675 1 60 ASP QB 1 63 ALA MB 2.500 . 3.500 2.071 1.908 2.243 . 0 0 "[ . 1 . 2]" 1
676 1 60 ASP HB3 1 63 ALA H 5.000 2.500 6.000 3.359 2.988 3.684 . 0 0 "[ . 1 . 2]" 1
677 1 60 ASP HB2 1 63 ALA H 5.000 2.500 6.000 4.089 3.769 4.393 . 0 0 "[ . 1 . 2]" 1
678 1 60 ASP H 1 63 ALA MB 5.000 2.500 6.000 3.581 2.932 4.370 . 0 0 "[ . 1 . 2]" 1
679 1 61 PRO HA 1 62 LYS H 3.500 . 4.500 3.127 2.526 3.533 . 0 0 "[ . 1 . 2]" 1
680 1 61 PRO QB 1 62 LYS H 5.000 2.500 6.000 3.273 2.648 3.974 . 0 0 "[ . 1 . 2]" 1
681 1 61 PRO QD 1 62 LYS H 3.500 . 4.500 3.419 2.787 4.290 . 0 0 "[ . 1 . 2]" 1
682 1 61 PRO QG 1 62 LYS H 3.500 . 4.500 4.099 2.795 4.530 0.030 12 0 "[ . 1 . 2]" 1
683 1 62 LYS H 1 63 ALA H 2.500 . 3.500 3.062 2.910 3.218 . 0 0 "[ . 1 . 2]" 1
684 1 62 LYS HA 1 63 ALA H 3.500 . 4.500 2.342 2.284 2.381 . 0 0 "[ . 1 . 2]" 1
685 1 62 LYS QB 1 63 ALA H 3.500 . 4.500 3.939 3.810 4.048 . 0 0 "[ . 1 . 2]" 1
686 1 63 ALA HA 1 64 VAL MG2 5.000 2.500 6.000 3.397 3.184 3.772 . 0 0 "[ . 1 . 2]" 1
687 1 63 ALA HA 1 64 VAL H 2.000 . 2.800 2.210 2.144 2.373 . 0 0 "[ . 1 . 2]" 1
688 1 63 ALA MB 1 64 VAL H 2.500 . 3.500 2.965 2.561 3.404 . 0 0 "[ . 1 . 2]" 1
689 1 63 ALA H 1 64 VAL MG2 5.000 2.500 6.000 4.098 3.838 4.474 . 0 0 "[ . 1 . 2]" 1
690 1 63 ALA MB 1 65 VAL MG1 3.500 . 4.500 4.322 3.975 4.502 0.002 20 0 "[ . 1 . 2]" 1
691 1 64 VAL HA 1 65 VAL HB 5.000 2.500 6.000 4.785 4.523 4.920 . 0 0 "[ . 1 . 2]" 1
692 1 64 VAL HA 1 65 VAL H 2.000 . 2.800 2.225 2.146 2.344 . 0 0 "[ . 1 . 2]" 1
693 1 64 VAL HB 1 65 VAL H 3.500 . 4.500 4.372 4.055 4.440 . 0 0 "[ . 1 . 2]" 1
694 1 64 VAL MG1 1 65 VAL H 3.500 . 4.500 3.243 2.414 3.649 . 0 0 "[ . 1 . 2]" 1
695 1 64 VAL MG2 1 65 VAL H 3.500 . 4.500 4.291 4.103 4.360 . 0 0 "[ . 1 . 2]" 1
696 1 65 VAL HA 1 66 THR H 2.500 . 3.500 2.172 2.141 2.256 . 0 0 "[ . 1 . 2]" 1
697 1 65 VAL HB 1 66 THR H 3.500 . 4.500 4.192 3.983 4.375 . 0 0 "[ . 1 . 2]" 1
698 1 65 VAL MG1 1 66 THR H 3.500 . 4.500 3.940 3.731 4.110 . 0 0 "[ . 1 . 2]" 1
699 1 65 VAL MG2 1 66 THR HA 5.000 2.500 6.000 3.735 3.393 4.018 . 0 0 "[ . 1 . 2]" 1
700 1 65 VAL MG2 1 66 THR H 2.500 . 3.500 2.461 2.000 2.861 . 0 0 "[ . 1 . 2]" 1
701 1 66 THR HA 1 67 THR H 2.500 . 3.500 2.234 2.141 2.359 . 0 0 "[ . 1 . 2]" 1
702 1 66 THR HB 1 67 THR H 5.000 2.500 6.000 3.758 3.294 4.190 . 0 0 "[ . 1 . 2]" 1
703 1 66 THR MG 1 67 THR H 2.500 . 3.500 2.222 1.920 2.864 . 0 0 "[ . 1 . 2]" 1
704 1 66 THR H 1 67 THR H 5.000 2.500 6.000 4.395 4.224 4.529 . 0 0 "[ . 1 . 2]" 1
705 1 66 THR HB 1 68 TYR QD 5.000 2.500 6.000 3.817 3.041 4.333 . 0 0 "[ . 1 . 2]" 1
706 1 66 THR HB 1 68 TYR QE 5.000 2.500 6.000 3.287 2.583 4.061 . 0 0 "[ . 1 . 2]" 1
707 1 66 THR MG 1 68 TYR QD 3.500 . 4.500 3.155 2.264 3.960 . 0 0 "[ . 1 . 2]" 1
708 1 66 THR MG 1 68 TYR QE 2.500 . 3.500 2.476 1.930 3.383 . 0 0 "[ . 1 . 2]" 1
709 1 67 THR HA 1 68 TYR QD 3.500 . 4.500 3.687 3.229 4.434 . 0 0 "[ . 1 . 2]" 1
710 1 67 THR HA 1 68 TYR H 3.500 . 4.500 2.213 2.142 2.313 . 0 0 "[ . 1 . 2]" 1
711 1 67 THR HB 1 68 TYR H 5.000 2.500 6.000 3.816 2.766 4.338 . 0 0 "[ . 1 . 2]" 1
712 1 67 THR MG 1 68 TYR HA 5.000 2.500 6.000 4.261 3.794 5.139 . 0 0 "[ . 1 . 2]" 1
713 1 67 THR MG 1 68 TYR QD 5.000 2.500 6.000 4.803 4.354 5.499 . 0 0 "[ . 1 . 2]" 1
714 1 67 THR MG 1 68 TYR H 2.500 . 3.500 2.571 1.978 3.370 . 0 0 "[ . 1 . 2]" 1
715 1 67 THR H 1 68 TYR H 5.000 2.500 6.000 4.329 3.831 4.586 . 0 0 "[ . 1 . 2]" 1
716 1 67 THR MG 1 69 GLU QG 3.500 . 4.500 3.162 2.652 4.292 . 0 0 "[ . 1 . 2]" 1
717 1 68 TYR HA 1 69 GLU H 2.500 . 3.500 2.190 2.137 2.450 . 0 0 "[ . 1 . 2]" 1
718 1 68 TYR HB3 1 69 GLU H 3.500 . 4.500 3.347 2.376 3.932 . 0 0 "[ . 1 . 2]" 1
719 1 68 TYR QD 1 69 GLU H 5.000 2.500 6.000 4.035 3.296 4.563 . 0 0 "[ . 1 . 2]" 1
720 1 69 GLU HA 1 70 GLY QA 3.500 . 4.500 3.898 3.891 3.912 . 0 0 "[ . 1 . 2]" 1
721 1 69 GLU HA 1 70 GLY H 2.000 . 2.800 2.176 2.143 2.275 . 0 0 "[ . 1 . 2]" 1
722 1 69 GLU HB3 1 70 GLY H 3.500 . 4.500 3.770 3.469 4.077 . 0 0 "[ . 1 . 2]" 1
723 1 69 GLU QG 1 70 GLY H 3.500 . 4.500 4.167 3.695 4.501 0.001 1 0 "[ . 1 . 2]" 1
724 1 69 GLU H 1 70 GLY H 5.000 2.500 6.000 4.058 3.514 4.367 . 0 0 "[ . 1 . 2]" 1
725 1 70 GLY QA 1 71 LYS HA 5.000 2.500 6.000 3.955 3.939 3.986 . 0 0 "[ . 1 . 2]" 1
726 1 70 GLY HA3 1 71 LYS H 2.500 . 3.500 2.780 2.354 3.088 . 0 0 "[ . 1 . 2]" 1
727 1 70 GLY HA2 1 71 LYS H 2.500 . 3.500 2.388 2.171 2.792 . 0 0 "[ . 1 . 2]" 1
728 1 70 GLY H 1 71 LYS H 5.000 2.500 6.000 4.271 3.955 4.514 . 0 0 "[ . 1 . 2]" 1
729 1 71 LYS HA 1 72 HIS HD2 3.500 . 4.500 4.148 3.825 4.440 . 0 0 "[ . 1 . 2]" 1
730 1 71 LYS HA 1 72 HIS H 2.000 . 2.800 2.301 2.166 2.518 . 0 0 "[ . 1 . 2]" 1
731 1 71 LYS HB3 1 72 HIS H 3.500 . 4.500 2.766 2.199 3.247 . 0 0 "[ . 1 . 2]" 1
732 1 71 LYS HB2 1 72 HIS H 3.500 . 4.500 3.911 3.570 4.306 . 0 0 "[ . 1 . 2]" 1
733 1 71 LYS QG 1 72 HIS H 3.500 . 4.500 3.834 3.241 4.249 . 0 0 "[ . 1 . 2]" 1
734 1 72 HIS HA 1 73 ASN H 2.500 . 3.500 2.197 2.139 2.319 . 0 0 "[ . 1 . 2]" 1
735 1 72 HIS HB3 1 73 ASN H 3.500 . 4.500 3.104 2.635 3.601 . 0 0 "[ . 1 . 2]" 1
736 1 72 HIS HB2 1 73 ASN H 3.500 . 4.500 4.121 3.815 4.382 . 0 0 "[ . 1 . 2]" 1
737 1 72 HIS HA 1 74 HIS HD2 3.500 . 4.500 3.371 3.081 3.512 . 0 0 "[ . 1 . 2]" 1
738 1 72 HIS HA 1 74 HIS H 5.000 2.500 6.000 3.899 3.538 4.224 . 0 0 "[ . 1 . 2]" 1
739 1 72 HIS HB3 1 74 HIS HD2 3.500 . 4.500 3.082 2.701 3.624 . 0 0 "[ . 1 . 2]" 1
740 1 72 HIS HB3 1 74 HIS H 2.500 . 3.500 2.784 2.605 3.135 . 0 0 "[ . 1 . 2]" 1
741 1 72 HIS HB2 1 74 HIS H 3.500 . 4.500 3.888 3.421 4.504 0.004 17 0 "[ . 1 . 2]" 1
742 1 73 ASN HA 1 74 HIS HD2 5.000 2.500 6.000 4.699 4.256 5.292 . 0 0 "[ . 1 . 2]" 1
743 1 73 ASN HA 1 74 HIS H 3.500 . 4.500 2.959 2.793 3.471 . 0 0 "[ . 1 . 2]" 1
744 1 73 ASN QB 1 74 HIS H 3.500 . 4.500 3.776 2.871 4.042 . 0 0 "[ . 1 . 2]" 1
745 1 73 ASN H 1 74 HIS HD2 2.500 . 3.500 2.361 1.995 3.079 . 0 0 "[ . 1 . 2]" 1
746 1 73 ASN H 1 74 HIS H 3.500 . 4.500 2.596 2.243 2.928 . 0 0 "[ . 1 . 2]" 1
747 1 74 HIS HA 1 75 ASP H 2.500 . 3.500 2.437 2.157 3.134 . 0 0 "[ . 1 . 2]" 1
748 1 74 HIS HB3 1 75 ASP H 3.500 . 4.500 3.985 3.696 4.526 0.026 1 0 "[ . 1 . 2]" 1
749 1 74 HIS HB2 1 75 ASP H 3.500 . 4.500 2.937 2.312 4.451 . 0 0 "[ . 1 . 2]" 1
750 1 74 HIS HE1 1 76 LEU HA 5.000 2.500 6.000 4.599 3.899 5.135 . 0 0 "[ . 1 . 2]" 1
751 1 74 HIS HE1 1 76 LEU QD 5.000 2.500 6.000 5.238 4.274 5.856 . 0 0 "[ . 1 . 2]" 1
752 1 74 HIS HE1 1 77 PRO HD3 3.500 . 4.500 3.277 2.738 3.742 . 0 0 "[ . 1 . 2]" 1
753 1 74 HIS HE1 1 77 PRO HD2 3.500 . 4.500 4.135 3.469 4.503 0.003 14 0 "[ . 1 . 2]" 1
754 1 74 HIS HE1 1 77 PRO QG 5.000 2.500 6.000 3.553 2.904 4.717 . 0 0 "[ . 1 . 2]" 1
755 1 75 ASP HA 1 76 LEU H 2.000 . 2.800 2.442 2.245 2.671 . 0 0 "[ . 1 . 2]" 1
756 1 75 ASP HB3 1 76 LEU H 2.500 . 3.500 2.406 1.965 2.889 . 0 0 "[ . 1 . 2]" 1
757 1 75 ASP HB2 1 76 LEU H 3.500 . 4.500 3.630 3.040 4.071 . 0 0 "[ . 1 . 2]" 1
758 1 75 ASP H 1 76 LEU H 5.000 2.500 6.000 4.594 4.472 4.637 . 0 0 "[ . 1 . 2]" 1
759 1 76 LEU HA 1 77 PRO QD 2.000 . 2.800 1.961 1.921 2.031 . 0 0 "[ . 1 . 2]" 1
760 1 76 LEU HA 1 77 PRO HD3 2.500 . 3.500 2.199 1.997 2.459 . 0 0 "[ . 1 . 2]" 1
761 1 76 LEU HA 1 77 PRO HD2 2.500 . 3.500 2.284 2.012 2.494 . 0 0 "[ . 1 . 2]" 1
762 1 76 LEU HA 1 77 PRO QG 3.500 . 4.500 3.865 3.831 3.934 . 0 0 "[ . 1 . 2]" 1
763 1 76 LEU HB3 1 77 PRO HD3 3.500 . 4.500 4.315 3.976 4.506 0.006 16 0 "[ . 1 . 2]" 1
764 1 76 LEU HB3 1 77 PRO HD2 3.500 . 4.500 3.460 2.659 3.895 . 0 0 "[ . 1 . 2]" 1
765 1 76 LEU QD 1 77 PRO QD 3.500 . 4.500 3.145 2.514 3.782 . 0 0 "[ . 1 . 2]" 1
766 1 76 LEU QD 1 77 PRO HD3 3.500 . 4.500 4.021 3.156 4.468 . 0 0 "[ . 1 . 2]" 1
767 1 76 LEU QD 1 77 PRO HD2 3.500 . 4.500 3.307 2.546 4.089 . 0 0 "[ . 1 . 2]" 1
768 1 76 LEU MD1 1 77 PRO QD 5.000 2.500 6.000 4.479 2.611 4.839 . 0 0 "[ . 1 . 2]" 1
769 1 76 LEU MD2 1 77 PRO QD 5.000 2.500 6.000 3.317 2.526 4.227 . 0 0 "[ . 1 . 2]" 1
770 1 76 LEU H 1 77 PRO HD3 5.000 2.500 6.000 4.503 4.184 4.967 . 0 0 "[ . 1 . 2]" 1
771 1 76 LEU H 1 77 PRO HD2 5.000 2.500 6.000 5.002 4.779 5.191 . 0 0 "[ . 1 . 2]" 1
772 1 77 PRO HA 1 78 ALA H 2.000 . 2.800 2.536 2.331 2.706 . 0 0 "[ . 1 . 2]" 1
773 1 77 PRO QB 1 78 ALA H 2.000 . 2.800 2.361 2.028 2.699 . 0 0 "[ . 1 . 2]" 1
774 1 77 PRO QD 1 78 ALA H 5.000 2.500 6.000 4.850 4.689 4.983 . 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 38
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 7.956
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0058
_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 0.010 0.004 4 0 "[ . 1 . 2]"
1 24 ARG 0.014 0.003 4 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.002 0.002 10 0 "[ . 1 . 2]"
1 41 TYR 0.002 0.001 2 0 "[ . 1 . 2]"
1 42 LYS 0.014 0.003 4 0 "[ . 1 . 2]"
1 43 CYS 0.189 0.018 8 0 "[ . 1 . 2]"
1 44 THR 0.010 0.004 4 0 "[ . 1 . 2]"
1 45 THR 0.014 0.004 18 0 "[ . 1 . 2]"
1 48 CYS 0.014 0.004 18 0 "[ . 1 . 2]"
1 50 VAL 0.189 0.018 8 0 "[ . 1 . 2]"
1 51 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 LYS 0.002 0.001 2 0 "[ . 1 . 2]"
1 53 HIS 0.002 0.001 2 0 "[ . 1 . 2]"
1 54 VAL 0.002 0.002 10 0 "[ . 1 . 2]"
1 55 GLU 0.003 0.002 19 0 "[ . 1 . 2]"
1 57 ALA 0.163 0.013 20 0 "[ . 1 . 2]"
1 63 ALA 0.163 0.013 20 0 "[ . 1 . 2]"
1 65 VAL 0.003 0.002 19 0 "[ . 1 . 2]"
1 67 THR 0.002 0.001 2 0 "[ . 1 . 2]"
1 69 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 24 ARG N 1 42 LYS O 3.300 2.500 3.500 2.979 2.718 3.146 . 0 0 "[ . 1 . 2]" 2
2 1 24 ARG H 1 42 LYS O 2.300 . 2.500 2.231 1.795 2.503 0.003 10 0 "[ . 1 . 2]" 2
3 1 29 LYS O 1 38 ARG N 3.300 2.500 3.500 2.953 2.652 3.328 . 0 0 "[ . 1 . 2]" 2
4 1 29 LYS O 1 38 ARG H 2.300 . 2.500 2.101 1.740 2.466 . 0 0 "[ . 1 . 2]" 2
5 1 41 TYR N 1 52 LYS O 3.300 2.500 3.500 3.130 2.956 3.331 . 0 0 "[ . 1 . 2]" 2
6 1 41 TYR H 1 52 LYS O 2.300 . 2.500 2.314 2.164 2.501 0.001 2 0 "[ . 1 . 2]" 2
7 1 24 ARG O 1 42 LYS N 3.300 2.500 3.500 3.050 2.804 3.232 . 0 0 "[ . 1 . 2]" 2
8 1 24 ARG O 1 42 LYS H 2.300 . 2.500 2.396 2.150 2.503 0.003 4 0 "[ . 1 . 2]" 2
9 1 43 CYS N 1 50 VAL O 3.300 2.500 3.500 2.653 2.559 2.782 . 0 0 "[ . 1 . 2]" 2
10 1 43 CYS H 1 50 VAL O 2.300 . 2.500 2.063 1.929 2.225 . 0 0 "[ . 1 . 2]" 2
11 1 22 ARG O 1 44 THR N 3.300 2.500 3.500 3.043 2.831 3.206 . 0 0 "[ . 1 . 2]" 2
12 1 22 ARG O 1 44 THR H 2.300 . 2.500 2.363 2.041 2.504 0.004 4 0 "[ . 1 . 2]" 2
13 1 45 THR N 1 48 CYS O 3.300 2.500 3.500 3.139 2.829 3.245 . 0 0 "[ . 1 . 2]" 2
14 1 45 THR H 1 48 CYS O 2.300 . 2.500 2.391 1.942 2.504 0.004 18 0 "[ . 1 . 2]" 2
15 1 45 THR O 1 48 CYS N 3.300 2.500 3.500 2.840 2.615 3.319 . 0 0 "[ . 1 . 2]" 2
16 1 45 THR O 1 48 CYS H 2.300 . 2.500 2.101 1.836 2.357 . 0 0 "[ . 1 . 2]" 2
17 1 43 CYS O 1 50 VAL N 3.300 2.500 3.500 3.301 3.199 3.361 . 0 0 "[ . 1 . 2]" 2
18 1 43 CYS O 1 50 VAL H 2.300 . 2.500 2.509 2.501 2.518 0.018 8 0 "[ . 1 . 2]" 2
19 1 51 ARG N 1 69 GLU O 3.300 2.500 3.500 3.202 2.875 3.477 . 0 0 "[ . 1 . 2]" 2
20 1 51 ARG H 1 69 GLU O 2.300 . 2.500 2.241 1.932 2.499 . 0 0 "[ . 1 . 2]" 2
21 1 41 TYR O 1 52 LYS N 3.300 2.500 3.500 2.966 2.730 3.307 . 0 0 "[ . 1 . 2]" 2
22 1 41 TYR O 1 52 LYS H 2.300 . 2.500 2.034 1.824 2.328 . 0 0 "[ . 1 . 2]" 2
23 1 53 HIS N 1 67 THR O 3.300 2.500 3.500 3.082 2.845 3.416 . 0 0 "[ . 1 . 2]" 2
24 1 53 HIS H 1 67 THR O 2.300 . 2.500 2.178 1.954 2.501 0.001 2 0 "[ . 1 . 2]" 2
25 1 39 SER O 1 54 VAL N 3.300 2.500 3.500 3.077 2.782 3.374 . 0 0 "[ . 1 . 2]" 2
26 1 39 SER O 1 54 VAL H 2.300 . 2.500 2.224 2.014 2.502 0.002 10 0 "[ . 1 . 2]" 2
27 1 55 GLU N 1 65 VAL O 3.300 2.500 3.500 3.075 2.853 3.328 . 0 0 "[ . 1 . 2]" 2
28 1 55 GLU H 1 65 VAL O 2.300 . 2.500 2.187 1.962 2.417 . 0 0 "[ . 1 . 2]" 2
29 1 57 ALA N 1 63 ALA O 3.300 2.500 3.500 2.742 2.592 2.996 . 0 0 "[ . 1 . 2]" 2
30 1 57 ALA H 1 63 ALA O 2.300 . 2.500 2.037 1.663 2.500 0.000 14 0 "[ . 1 . 2]" 2
31 1 57 ALA O 1 63 ALA N 3.300 2.500 3.500 3.429 3.364 3.491 . 0 0 "[ . 1 . 2]" 2
32 1 57 ALA O 1 63 ALA H 2.300 . 2.500 2.508 2.506 2.513 0.013 20 0 "[ . 1 . 2]" 2
33 1 55 GLU O 1 65 VAL N 3.300 2.500 3.500 2.988 2.769 3.308 . 0 0 "[ . 1 . 2]" 2
34 1 55 GLU O 1 65 VAL H 2.300 . 2.500 2.257 1.973 2.502 0.002 19 0 "[ . 1 . 2]" 2
35 1 53 HIS O 1 67 THR N 3.300 2.500 3.500 3.147 2.859 3.398 . 0 0 "[ . 1 . 2]" 2
36 1 53 HIS O 1 67 THR H 2.300 . 2.500 2.257 1.909 2.500 0.000 1 0 "[ . 1 . 2]" 2
37 1 51 ARG O 1 69 GLU N 3.300 2.500 3.500 2.917 2.695 3.140 . 0 0 "[ . 1 . 2]" 2
38 1 51 ARG O 1 69 GLU H 2.300 . 2.500 2.076 1.833 2.396 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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