NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408303 |
1ywi   |
6558 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ywi
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 489
_Distance_constraint_stats_list.Viol_count 369
_Distance_constraint_stats_list.Viol_total 427.866
_Distance_constraint_stats_list.Viol_max 0.793
_Distance_constraint_stats_list.Viol_rms 0.0316
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0773
_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 12 SER 0.320 0.140 13 0 "[ . 1 .]"
1 13 MET 0.436 0.140 13 0 "[ . 1 .]"
1 14 TRP 0.977 0.388 13 0 "[ . 1 .]"
1 15 THR 0.189 0.189 4 0 "[ . 1 .]"
1 16 GLU 0.769 0.470 14 0 "[ . 1 .]"
1 17 HIS 1.586 0.645 1 2 "[+ .- 1 .]"
1 18 LYS 0.187 0.096 15 0 "[ . 1 .]"
1 19 SER 5.734 0.495 1 0 "[ . 1 .]"
1 20 PRO 5.851 0.495 1 0 "[ . 1 .]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 22 GLY 0.219 0.096 15 0 "[ . 1 .]"
1 23 ARG 0.233 0.096 15 0 "[ . 1 .]"
1 24 THR 0.675 0.470 14 0 "[ . 1 .]"
1 25 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 26 TYR 0.343 0.043 4 0 "[ . 1 .]"
1 27 TYR 4.565 0.643 1 2 "[+ .- 1 .]"
1 28 ASN 0.011 0.011 4 0 "[ . 1 .]"
1 29 THR 0.099 0.027 9 0 "[ . 1 .]"
1 30 GLU 3.655 0.793 4 3 "[ *+. 1 * .]"
1 31 THR 0.853 0.538 4 1 "[ +. 1 .]"
1 32 LYS 1.660 0.393 3 0 "[ . 1 .]"
1 33 GLN 0.803 0.096 11 0 "[ . 1 .]"
1 34 SER 1.278 0.528 15 2 "[ . 1 - +]"
1 35 THR 0.152 0.045 5 0 "[ . 1 .]"
1 36 TRP 5.203 0.151 6 0 "[ . 1 .]"
1 37 GLU 0.058 0.032 6 0 "[ . 1 .]"
1 38 LYS 1.309 0.194 12 0 "[ . 1 .]"
1 39 PRO 0.559 0.388 13 0 "[ . 1 .]"
2 5 PRO 0.063 0.032 6 0 "[ . 1 .]"
2 6 PRO 3.615 0.645 1 2 "[+ .- 1 .]"
2 7 PRO 1.566 0.107 3 0 "[ . 1 .]"
2 8 LEU 3.405 0.134 1 0 "[ . 1 .]"
2 9 PRO 1.055 0.528 15 2 "[ . 1 - +]"
2 10 PRO 0.735 0.064 1 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 33 GLN H 1 33 GLN QG 1.900 . 6.000 2.520 2.234 2.786 . 0 0 "[ . 1 .]" 1
2 1 23 ARG QG 1 24 THR H 2.800 . 5.000 4.253 3.489 4.407 . 0 0 "[ . 1 .]" 1
3 2 7 PRO HA 2 8 LEU H 2.200 . 2.800 2.240 2.210 2.275 . 0 0 "[ . 1 .]" 1
4 1 35 THR HA 1 36 TRP H 2.100 . 2.600 2.343 2.292 2.397 . 0 0 "[ . 1 .]" 1
5 1 23 ARG H 1 23 ARG HD3 2.700 . 6.000 3.782 2.643 4.809 . 0 0 "[ . 1 .]" 1
6 1 27 TYR HB3 1 27 TYR QD 2.300 . 6.000 2.459 2.428 2.518 . 0 0 "[ . 1 .]" 1
7 1 18 LYS HA 1 19 SER H 1.800 . 2.200 2.141 2.118 2.171 . 0 0 "[ . 1 .]" 1
8 1 36 TRP HH2 1 36 TRP HZ3 2.000 . 2.500 2.439 2.434 2.443 . 0 0 "[ . 1 .]" 1
9 1 27 TYR HA 1 28 ASN H 2.000 . 2.500 2.140 2.122 2.157 . 0 0 "[ . 1 .]" 1
10 1 17 HIS HB3 1 25 TYR QD 1.800 . 6.000 3.979 3.686 4.152 . 0 0 "[ . 1 .]" 1
11 2 8 LEU H 2 8 LEU HB2 2.900 . 4.000 2.622 2.562 2.699 . 0 0 "[ . 1 .]" 1
12 1 27 TYR HB3 1 34 SER HA 3.600 . 5.200 4.860 4.523 5.168 . 0 0 "[ . 1 .]" 1
13 1 14 TRP HE3 1 35 THR MG 3.300 . 4.700 3.151 2.636 3.756 . 0 0 "[ . 1 .]" 1
14 1 22 GLY H 1 23 ARG HA 3.700 . 5.400 4.934 4.638 5.140 . 0 0 "[ . 1 .]" 1
15 1 34 SER HA 1 35 THR H 2.200 . 2.800 2.225 2.177 2.303 . 0 0 "[ . 1 .]" 1
16 1 14 TRP HB3 1 14 TRP HD1 2.600 . 3.400 2.474 2.435 2.546 . 0 0 "[ . 1 .]" 1
17 1 26 TYR HB2 1 26 TYR QD 2.700 . 3.600 2.487 2.461 2.532 . 0 0 "[ . 1 .]" 1
18 1 24 THR H 1 24 THR MG 3.500 . 5.000 3.848 3.826 3.874 . 0 0 "[ . 1 .]" 1
19 1 12 SER H 1 12 SER HA 2.900 . 4.000 2.803 2.272 2.948 . 0 0 "[ . 1 .]" 1
20 1 35 THR HB 1 36 TRP H 3.100 . 4.300 3.846 3.706 3.932 . 0 0 "[ . 1 .]" 1
21 1 38 LYS H 1 38 LYS HB2 3.100 . 4.300 3.033 2.437 3.638 . 0 0 "[ . 1 .]" 1
22 1 17 HIS HB2 1 25 TYR QE 2.900 . 3.900 3.016 2.896 3.165 . 0 0 "[ . 1 .]" 1
23 1 23 ARG H 1 23 ARG HB3 2.900 . 4.000 3.793 3.675 3.845 . 0 0 "[ . 1 .]" 1
24 1 14 TRP HH2 1 35 THR MG 3.000 . 4.100 3.167 2.297 3.723 . 0 0 "[ . 1 .]" 1
25 1 16 GLU HB2 1 26 TYR QE 2.400 . 6.000 2.515 2.250 2.926 . 0 0 "[ . 1 .]" 1
26 1 19 SER HA 1 25 TYR QE 2.300 . 6.000 2.956 2.780 3.197 . 0 0 "[ . 1 .]" 1
27 1 14 TRP HE3 1 26 TYR HB3 2.400 . 3.100 2.736 2.213 3.122 0.022 9 0 "[ . 1 .]" 1
28 1 23 ARG HB3 1 36 TRP HZ3 2.400 . 3.100 2.659 2.128 2.999 . 0 0 "[ . 1 .]" 1
29 1 14 TRP HE3 1 26 TYR HB2 3.000 . 4.100 3.385 2.973 3.766 . 0 0 "[ . 1 .]" 1
30 1 23 ARG HB3 1 24 THR H 2.500 . 3.300 2.558 2.352 2.762 . 0 0 "[ . 1 .]" 1
31 1 26 TYR QE 1 37 GLU HA 3.200 . 4.500 4.094 3.356 4.532 0.032 6 0 "[ . 1 .]" 1
32 1 35 THR H 1 35 THR MG 2.700 . 3.600 2.376 2.215 2.768 . 0 0 "[ . 1 .]" 1
33 1 33 GLN H 1 33 GLN HB2 3.700 . 5.400 3.424 3.010 3.864 . 0 0 "[ . 1 .]" 1
34 1 16 GLU HG3 1 26 TYR QE 3.000 . 6.000 2.829 2.462 3.226 . 0 0 "[ . 1 .]" 1
35 1 33 GLN HE21 1 33 GLN QG 2.500 . 3.300 2.470 2.156 2.795 . 0 0 "[ . 1 .]" 1
36 1 35 THR H 1 35 THR HA 2.400 . 3.100 2.926 2.897 2.943 . 0 0 "[ . 1 .]" 1
37 1 19 SER H 1 19 SER HB2 2.300 . 3.000 2.474 2.370 2.568 . 0 0 "[ . 1 .]" 1
38 1 19 SER HB3 1 22 GLY H 3.300 . 4.700 3.681 3.193 4.151 . 0 0 "[ . 1 .]" 1
39 1 26 TYR HA 1 26 TYR QD 2.700 . 3.600 3.104 3.074 3.153 . 0 0 "[ . 1 .]" 1
40 1 14 TRP HA 1 14 TRP HD1 3.100 . 4.300 3.237 3.091 3.333 . 0 0 "[ . 1 .]" 1
41 1 36 TRP H 1 36 TRP HB3 3.400 . 4.900 3.627 3.596 3.658 . 0 0 "[ . 1 .]" 1
42 1 21 ASP H 1 21 ASP HA 3.000 . 4.100 2.843 2.750 2.898 . 0 0 "[ . 1 .]" 1
43 1 21 ASP H 1 22 GLY H 3.000 . 4.100 2.668 2.603 2.773 . 0 0 "[ . 1 .]" 1
44 1 21 ASP H 1 21 ASP HB3 3.500 . 5.000 3.204 2.566 3.628 . 0 0 "[ . 1 .]" 1
45 1 31 THR H 1 32 LYS H 2.500 . 3.300 2.264 1.780 2.480 . 0 0 "[ . 1 .]" 1
46 1 26 TYR HB3 1 27 TYR H 2.600 . 3.400 2.776 2.615 3.060 . 0 0 "[ . 1 .]" 1
47 1 19 SER HB2 1 25 TYR QD 2.200 . 6.000 2.600 2.277 3.027 . 0 0 "[ . 1 .]" 1
48 1 19 SER HB2 1 36 TRP HH2 2.100 . 2.700 2.429 2.077 2.711 0.011 12 0 "[ . 1 .]" 1
49 1 17 HIS H 1 17 HIS HB2 2.700 . 3.600 2.784 2.733 2.820 . 0 0 "[ . 1 .]" 1
50 1 26 TYR H 1 26 TYR HB2 2.900 . 3.100 2.687 2.645 2.758 . 0 0 "[ . 1 .]" 1
51 1 21 ASP HA 1 22 GLY H 3.500 . 5.000 3.262 3.091 3.484 . 0 0 "[ . 1 .]" 1
52 1 14 TRP HD1 1 29 THR H 6.000 . 6.000 5.905 5.609 6.027 0.027 9 0 "[ . 1 .]" 1
53 1 35 THR H 1 35 THR HB 2.900 . 4.000 3.196 2.992 3.305 . 0 0 "[ . 1 .]" 1
54 1 17 HIS H 1 17 HIS HB3 3.700 . 5.400 3.836 3.788 3.871 . 0 0 "[ . 1 .]" 1
55 1 19 SER HB2 1 36 TRP HZ3 2.200 . 2.800 2.606 2.327 2.805 0.005 1 0 "[ . 1 .]" 1
56 1 36 TRP H 1 36 TRP HA 2.800 . 3.800 2.946 2.944 2.950 . 0 0 "[ . 1 .]" 1
57 2 7 PRO HB3 2 8 LEU H 4.500 . 6.000 3.625 3.377 3.801 . 0 0 "[ . 1 .]" 1
58 1 30 GLU HB2 1 31 THR H 3.800 . 5.600 3.299 2.298 3.951 . 0 0 "[ . 1 .]" 1
59 1 28 ASN H 1 28 ASN HB2 3.000 . 4.100 2.558 2.414 2.754 . 0 0 "[ . 1 .]" 1
60 1 38 LYS H 1 38 LYS HA 2.900 . 3.900 2.803 2.733 2.911 . 0 0 "[ . 1 .]" 1
61 1 17 HIS H 1 24 THR MG 3.200 . 4.500 3.687 3.484 3.929 . 0 0 "[ . 1 .]" 1
62 1 14 TRP HA 1 29 THR H 3.100 . 4.300 2.891 2.611 3.228 . 0 0 "[ . 1 .]" 1
63 1 23 ARG HB3 1 36 TRP HH2 3.800 . 5.600 4.513 4.143 4.831 . 0 0 "[ . 1 .]" 1
64 1 18 LYS HA 1 24 THR H 3.700 . 5.500 4.666 4.568 4.829 . 0 0 "[ . 1 .]" 1
65 1 23 ARG H 1 23 ARG QG 4.300 . 4.800 2.519 1.986 3.745 0.014 14 0 "[ . 1 .]" 1
66 1 19 SER H 1 25 TYR QD 2.300 . 6.000 2.003 1.866 2.146 . 0 0 "[ . 1 .]" 1
67 1 26 TYR HA 1 26 TYR QE 3.800 . 5.600 4.700 4.681 4.752 . 0 0 "[ . 1 .]" 1
68 1 26 TYR H 1 26 TYR HB3 3.600 . 5.200 3.808 3.780 3.845 . 0 0 "[ . 1 .]" 1
69 1 14 TRP HB2 1 27 TYR H 4.200 . 6.000 5.697 5.056 6.023 0.023 10 0 "[ . 1 .]" 1
70 1 36 TRP H 1 36 TRP HD1 3.000 . 4.100 3.274 3.010 3.495 . 0 0 "[ . 1 .]" 1
71 1 19 SER HB3 1 36 TRP HH2 2.900 . 4.000 2.958 2.743 3.138 . 0 0 "[ . 1 .]" 1
72 1 26 TYR H 1 26 TYR HA 2.900 . 4.000 2.943 2.940 2.947 . 0 0 "[ . 1 .]" 1
73 1 19 SER HB3 1 25 TYR QD 6.000 . 6.000 3.774 3.501 4.022 . 0 0 "[ . 1 .]" 1
74 1 14 TRP HE3 1 28 ASN HB3 4.700 . 6.000 4.803 4.446 5.105 . 0 0 "[ . 1 .]" 1
75 1 17 HIS H 1 26 TYR HA 3.400 . 4.800 3.167 3.038 3.296 . 0 0 "[ . 1 .]" 1
76 1 27 TYR QE 1 32 LYS QG 4.100 . 6.000 4.411 3.863 5.277 . 0 0 "[ . 1 .]" 1
77 1 34 SER H 2 10 PRO HD2 2.900 . 6.000 5.515 5.214 5.906 . 0 0 "[ . 1 .]" 1
78 1 18 LYS HA 1 25 TYR QD 3.500 . 5.000 3.154 2.624 3.550 . 0 0 "[ . 1 .]" 1
79 1 34 SER H 1 34 SER HA 2.600 . 3.500 2.940 2.934 2.944 . 0 0 "[ . 1 .]" 1
80 1 19 SER HA 1 22 GLY H 5.600 . 6.000 4.904 4.614 5.178 . 0 0 "[ . 1 .]" 1
81 1 16 GLU HG3 1 26 TYR QD 4.500 . 6.000 4.084 3.562 4.781 . 0 0 "[ . 1 .]" 1
82 1 33 GLN HB3 1 33 GLN HE21 4.700 . 6.000 3.273 1.930 4.062 . 0 0 "[ . 1 .]" 1
83 1 19 SER H 1 19 SER HB3 2.600 . 3.400 2.586 2.483 2.679 . 0 0 "[ . 1 .]" 1
84 1 31 THR HA 1 32 LYS H 3.200 . 4.500 3.383 3.319 3.421 . 0 0 "[ . 1 .]" 1
85 1 26 TYR H 1 35 THR MG 3.100 . 4.300 3.206 2.964 3.747 . 0 0 "[ . 1 .]" 1
86 1 19 SER H 1 23 ARG H 3.100 . 4.300 3.512 3.063 3.759 . 0 0 "[ . 1 .]" 1
87 1 18 LYS QG 1 19 SER H 3.600 . 5.200 3.747 3.233 4.283 . 0 0 "[ . 1 .]" 1
88 1 36 TRP HA 1 38 LYS H 4.500 . 6.000 6.056 6.011 6.124 0.124 12 0 "[ . 1 .]" 1
89 1 29 THR H 1 30 GLU H 2.900 . 4.000 2.360 2.223 2.512 . 0 0 "[ . 1 .]" 1
90 1 26 TYR H 1 36 TRP HA 3.100 . 4.300 3.394 3.211 3.652 . 0 0 "[ . 1 .]" 1
91 1 28 ASN HB3 1 31 THR H 3.100 . 4.300 3.549 3.177 3.866 . 0 0 "[ . 1 .]" 1
92 1 28 ASN H 1 34 SER HA 3.500 . 5.000 3.172 2.824 3.547 . 0 0 "[ . 1 .]" 1
93 1 20 PRO HD2 1 36 TRP HZ2 5.200 . 6.000 5.798 5.128 6.039 0.039 14 0 "[ . 1 .]" 1
94 1 25 TYR QE 1 27 TYR QD 4.200 . 6.000 3.823 3.551 4.054 . 0 0 "[ . 1 .]" 1
95 1 20 PRO HD2 1 23 ARG H 5.200 . 6.000 5.414 5.198 5.578 . 0 0 "[ . 1 .]" 1
96 1 14 TRP HE3 1 34 SER HA 4.700 . 6.000 5.954 5.352 6.051 0.051 1 0 "[ . 1 .]" 1
97 1 21 ASP HB3 1 22 GLY H 4.400 . 6.000 3.905 2.905 4.432 . 0 0 "[ . 1 .]" 1
98 1 17 HIS H 1 24 THR HA 3.900 . 5.800 4.886 4.780 5.024 . 0 0 "[ . 1 .]" 1
99 1 34 SER QB 1 35 THR H 3.800 . 5.600 2.972 2.699 3.128 . 0 0 "[ . 1 .]" 1
100 1 14 TRP HE3 1 26 TYR HA 5.100 . 6.000 4.865 4.411 5.218 . 0 0 "[ . 1 .]" 1
101 1 35 THR MG 1 36 TRP H 3.900 . 5.800 3.308 2.640 3.613 . 0 0 "[ . 1 .]" 1
102 1 28 ASN HB3 1 32 LYS H 2.900 . 3.900 3.427 3.196 3.639 . 0 0 "[ . 1 .]" 1
103 1 28 ASN HB3 1 29 THR H 4.500 . 6.000 4.213 4.089 4.348 . 0 0 "[ . 1 .]" 1
104 1 22 GLY H 1 23 ARG QG 5.500 . 6.000 3.556 2.918 4.956 . 0 0 "[ . 1 .]" 1
105 1 36 TRP HH2 2 8 LEU MD1 4.300 . 6.000 2.215 1.984 2.397 0.016 3 0 "[ . 1 .]" 1
106 1 22 GLY HA2 1 23 ARG H 4.900 . 6.000 2.868 2.795 2.932 . 0 0 "[ . 1 .]" 1
107 1 36 TRP HA 1 36 TRP HD1 4.300 . 6.000 4.306 4.270 4.357 . 0 0 "[ . 1 .]" 1
108 1 19 SER HB2 1 36 TRP HE3 5.200 . 6.000 4.665 4.441 4.878 . 0 0 "[ . 1 .]" 1
109 1 14 TRP H 1 14 TRP HB2 3.500 . 5.000 2.744 2.600 2.902 . 0 0 "[ . 1 .]" 1
110 1 34 SER HA 1 35 THR MG 4.100 . 6.000 3.770 3.558 4.370 . 0 0 "[ . 1 .]" 1
111 1 33 GLN QG 1 34 SER H 3.600 . 5.200 3.460 2.699 3.730 . 0 0 "[ . 1 .]" 1
112 1 27 TYR QE 1 32 LYS H 4.900 . 6.000 4.828 4.500 5.182 . 0 0 "[ . 1 .]" 1
113 1 38 LYS H 1 39 PRO HD3 5.500 . 6.000 4.762 4.417 5.008 . 0 0 "[ . 1 .]" 1
114 1 26 TYR H 1 26 TYR QE 4.900 . 6.000 4.899 4.771 4.986 . 0 0 "[ . 1 .]" 1
115 1 14 TRP HB3 1 27 TYR H 3.500 . 5.000 4.161 3.615 4.428 . 0 0 "[ . 1 .]" 1
116 1 25 TYR QD 1 34 SER HA 4.600 . 6.000 4.261 4.076 4.432 . 0 0 "[ . 1 .]" 1
117 1 19 SER HA 1 21 ASP H 5.300 . 6.000 4.062 3.892 4.687 . 0 0 "[ . 1 .]" 1
118 1 19 SER HB3 1 36 TRP HZ3 2.200 . 2.800 2.851 2.801 2.898 0.098 1 0 "[ . 1 .]" 1
119 1 33 GLN HE21 1 35 THR HB 4.500 . 6.000 4.955 2.796 6.020 0.020 6 0 "[ . 1 .]" 1
120 1 19 SER H 1 24 THR HB 6.000 . 6.000 5.771 5.637 5.947 . 0 0 "[ . 1 .]" 1
121 1 13 MET H 1 14 TRP HD1 3.200 . 4.500 3.134 2.253 3.798 . 0 0 "[ . 1 .]" 1
122 1 36 TRP HH2 2 8 LEU MD2 4.100 . 6.000 2.523 2.114 3.055 . 0 0 "[ . 1 .]" 1
123 1 19 SER H 1 24 THR MG 6.000 . 6.000 4.778 4.593 5.105 . 0 0 "[ . 1 .]" 1
124 1 14 TRP HE3 1 28 ASN HB2 4.300 . 6.000 3.274 2.900 3.653 . 0 0 "[ . 1 .]" 1
125 1 13 MET H 1 13 MET HG3 3.900 . 5.800 3.954 2.946 4.519 . 0 0 "[ . 1 .]" 1
126 1 18 LYS QG 1 24 THR H 5.200 . 6.000 4.755 4.122 5.775 . 0 0 "[ . 1 .]" 1
127 1 23 ARG H 1 24 THR H 4.700 . 6.000 4.483 4.465 4.512 . 0 0 "[ . 1 .]" 1
128 1 34 SER H 1 35 THR H 5.300 . 6.000 4.503 4.464 4.531 . 0 0 "[ . 1 .]" 1
129 1 36 TRP HE1 2 10 PRO HB3 5.700 . 6.000 5.444 5.331 5.526 . 0 0 "[ . 1 .]" 1
130 1 19 SER H 1 22 GLY H 5.400 . 6.000 5.066 4.599 5.459 . 0 0 "[ . 1 .]" 1
131 1 23 ARG H 1 36 TRP HZ3 5.200 . 6.000 4.538 4.383 4.729 . 0 0 "[ . 1 .]" 1
132 1 12 SER HB3 1 13 MET H 4.700 . 6.000 2.974 1.760 4.641 0.140 13 0 "[ . 1 .]" 1
133 1 32 LYS H 1 32 LYS HD3 5.100 . 6.000 4.974 3.242 5.573 . 0 0 "[ . 1 .]" 1
134 1 26 TYR QE 1 36 TRP HA 6.000 . 6.000 5.916 5.406 6.024 0.024 14 0 "[ . 1 .]" 1
135 1 14 TRP HE3 1 27 TYR HA 3.200 . 4.400 4.300 3.988 4.447 0.047 5 0 "[ . 1 .]" 1
136 1 19 SER H 1 23 ARG HB3 4.000 . 6.000 4.800 4.008 5.222 . 0 0 "[ . 1 .]" 1
137 1 21 ASP HB3 1 23 ARG H 6.000 . 6.000 4.586 3.713 5.158 . 0 0 "[ . 1 .]" 1
138 1 23 ARG QG 1 36 TRP HE3 5.000 . 6.000 4.563 4.154 5.363 . 0 0 "[ . 1 .]" 1
139 1 24 THR H 1 36 TRP HZ3 3.300 . 4.600 4.012 3.568 4.259 . 0 0 "[ . 1 .]" 1
140 1 19 SER HB2 1 23 ARG H 4.800 . 6.000 3.978 3.817 4.137 . 0 0 "[ . 1 .]" 1
141 1 12 SER H 1 13 MET H 3.700 . 5.500 4.140 3.057 4.626 . 0 0 "[ . 1 .]" 1
142 1 14 TRP HB2 1 29 THR H 4.700 . 6.000 5.770 5.568 6.000 . 0 0 "[ . 1 .]" 1
143 1 17 HIS H 1 25 TYR QE 5.200 . 6.000 4.888 4.722 5.073 . 0 0 "[ . 1 .]" 1
144 1 14 TRP HD1 1 29 THR H 5.500 . 6.000 4.787 4.514 4.985 . 0 0 "[ . 1 .]" 1
145 1 27 TYR HA 1 28 ASN HB3 6.000 . 6.000 4.701 4.609 4.866 . 0 0 "[ . 1 .]" 1
146 1 27 TYR QE 1 33 GLN HA 4.000 . 6.000 3.666 2.940 4.402 . 0 0 "[ . 1 .]" 1
147 1 31 THR H 1 33 GLN H 5.300 . 6.000 4.464 3.883 4.870 . 0 0 "[ . 1 .]" 1
148 1 38 LYS H 1 38 LYS HG2 4.500 . 6.000 3.010 1.994 4.498 0.006 5 0 "[ . 1 .]" 1
149 1 25 TYR QE 2 8 LEU MD2 4.800 . 6.000 4.887 4.821 4.998 . 0 0 "[ . 1 .]" 1
150 1 31 THR HA 1 33 GLN H 6.000 . 6.000 5.664 5.438 5.950 . 0 0 "[ . 1 .]" 1
151 1 18 LYS HA 1 23 ARG H 4.800 . 6.000 4.661 4.451 4.809 . 0 0 "[ . 1 .]" 1
152 1 14 TRP H 1 14 TRP HE1 5.900 . 6.000 5.326 5.051 5.750 . 0 0 "[ . 1 .]" 1
153 1 24 THR MG 1 26 TYR H 6.000 . 6.000 5.124 5.062 5.207 . 0 0 "[ . 1 .]" 1
154 1 38 LYS H 1 38 LYS HD3 5.600 . 6.000 4.205 1.506 4.919 0.194 12 0 "[ . 1 .]" 1
155 1 25 TYR QD 1 35 THR HA 5.300 . 6.000 5.546 5.329 5.740 . 0 0 "[ . 1 .]" 1
156 1 24 THR HB 1 26 TYR QE 4.900 . 6.000 3.748 3.397 3.973 . 0 0 "[ . 1 .]" 1
157 1 27 TYR HA 1 27 TYR QE 6.000 . 6.000 4.825 4.738 4.874 . 0 0 "[ . 1 .]" 1
158 1 19 SER H 1 24 THR H 4.700 . 6.000 4.433 4.302 4.580 . 0 0 "[ . 1 .]" 1
159 1 30 GLU HA 1 31 THR H 4.800 . 6.000 3.556 3.474 3.571 . 0 0 "[ . 1 .]" 1
160 1 19 SER HA 1 36 TRP HH2 6.000 . 6.000 4.375 4.119 4.602 . 0 0 "[ . 1 .]" 1
161 1 36 TRP HZ2 2 8 LEU HG 2.500 . 2.700 2.731 2.703 2.754 0.054 3 0 "[ . 1 .]" 1
162 1 36 TRP HA 1 36 TRP HZ3 3.400 . 4.800 4.892 4.832 4.951 0.151 6 0 "[ . 1 .]" 1
163 1 38 LYS H 1 38 LYS HG3 4.600 . 6.000 3.135 2.003 4.480 . 0 0 "[ . 1 .]" 1
164 1 35 THR H 2 9 PRO HB2 2.500 . 3.500 2.373 2.269 2.562 . 0 0 "[ . 1 .]" 1
165 1 34 SER H 2 10 PRO HD3 3.700 . 6.000 5.467 5.084 5.842 . 0 0 "[ . 1 .]" 1
166 1 25 TYR QD 2 8 LEU MD1 5.000 . 6.000 2.583 2.488 2.657 . 0 0 "[ . 1 .]" 1
167 1 27 TYR QE 1 34 SER H 5.800 . 6.000 4.472 3.918 4.909 . 0 0 "[ . 1 .]" 1
168 1 19 SER HB2 1 21 ASP H 6.000 . 6.000 4.503 4.259 5.093 . 0 0 "[ . 1 .]" 1
169 1 33 GLN QG 1 35 THR H 4.900 . 6.000 4.782 4.122 5.085 . 0 0 "[ . 1 .]" 1
170 1 14 TRP HD1 1 39 PRO HG3 4.900 . 6.000 3.503 2.601 4.714 . 0 0 "[ . 1 .]" 1
171 1 19 SER H 1 36 TRP HZ3 6.000 . 6.000 4.004 3.746 4.258 . 0 0 "[ . 1 .]" 1
172 1 23 ARG QG 1 36 TRP HZ3 4.200 . 6.000 2.929 2.338 3.582 . 0 0 "[ . 1 .]" 1
173 1 36 TRP HZ2 2 8 LEU MD2 4.300 . 6.000 2.360 2.224 2.489 . 0 0 "[ . 1 .]" 1
174 1 27 TYR HA 1 34 SER QB 2.100 . 6.000 3.942 3.536 4.185 . 0 0 "[ . 1 .]" 1
175 1 18 LYS QG 1 23 ARG H 5.000 . 6.000 4.389 3.072 5.623 . 0 0 "[ . 1 .]" 1
176 2 8 LEU H 2 8 LEU MD1 4.800 . 6.000 4.166 4.087 4.258 . 0 0 "[ . 1 .]" 1
177 1 26 TYR QE 1 38 LYS HG2 3.500 . 5.000 4.011 2.429 5.027 0.027 9 0 "[ . 1 .]" 1
178 1 12 SER HB3 1 14 TRP HD1 6.000 . 6.000 4.797 3.844 5.393 . 0 0 "[ . 1 .]" 1
179 1 14 TRP HD1 1 39 PRO HG2 5.000 . 6.000 4.412 3.502 5.286 . 0 0 "[ . 1 .]" 1
180 1 35 THR HA 1 36 TRP HD1 6.000 . 6.000 4.041 3.834 4.274 . 0 0 "[ . 1 .]" 1
181 1 30 GLU HA 1 32 LYS H 3.400 . 4.800 4.248 4.065 4.444 . 0 0 "[ . 1 .]" 1
182 1 25 TYR QD 1 36 TRP HZ3 5.600 . 6.000 4.283 4.019 4.589 . 0 0 "[ . 1 .]" 1
183 1 31 THR H 1 32 LYS QG 5.900 . 6.000 4.261 3.973 4.420 . 0 0 "[ . 1 .]" 1
184 1 27 TYR QE 2 7 PRO HD2 2.200 . 2.300 2.260 1.941 2.346 0.046 8 0 "[ . 1 .]" 1
185 1 19 SER H 1 23 ARG QG 6.000 . 6.000 4.708 4.176 5.355 . 0 0 "[ . 1 .]" 1
186 1 27 TYR QD 2 7 PRO HD2 2.200 . 2.300 2.389 2.361 2.407 0.107 3 0 "[ . 1 .]" 1
187 1 14 TRP HE1 1 39 PRO HB2 4.700 . 6.000 4.632 3.521 5.801 . 0 0 "[ . 1 .]" 1
188 1 19 SER HB3 2 8 LEU MD1 4.500 . 6.000 3.252 3.167 3.323 . 0 0 "[ . 1 .]" 1
189 1 19 SER HB2 2 8 LEU MD1 4.200 . 6.000 1.947 1.866 1.988 0.134 1 0 "[ . 1 .]" 1
190 1 36 TRP HB3 2 8 LEU MD1 4.700 . 6.000 6.052 5.996 6.120 0.120 6 0 "[ . 1 .]" 1
191 1 36 TRP HE1 2 8 LEU MD2 6.000 . 6.000 4.585 4.429 4.762 . 0 0 "[ . 1 .]" 1
192 1 36 TRP HE1 2 8 LEU MD1 6.000 . 6.000 4.558 4.328 4.820 . 0 0 "[ . 1 .]" 1
193 1 19 SER H 2 8 LEU MD2 3.100 . 6.000 5.286 5.069 5.629 . 0 0 "[ . 1 .]" 1
194 1 19 SER H 2 8 LEU MD1 4.800 . 6.000 3.555 3.412 3.719 . 0 0 "[ . 1 .]" 1
195 1 25 TYR HA 2 8 LEU MD1 3.100 . 6.000 4.622 4.503 4.699 . 0 0 "[ . 1 .]" 1
196 1 19 SER H 2 8 LEU HB2 2.300 . 6.000 6.089 6.055 6.115 0.115 10 0 "[ . 1 .]" 1
197 1 20 PRO HD3 2 8 LEU MD2 2.900 . 4.000 3.167 2.463 3.965 . 0 0 "[ . 1 .]" 1
198 1 19 SER HB2 1 23 ARG HB3 3.800 . 5.600 4.455 3.774 5.021 . 0 0 "[ . 1 .]" 1
199 1 31 THR MG 1 33 GLN HB3 3.300 . 4.700 3.231 2.297 3.667 . 0 0 "[ . 1 .]" 1
200 1 17 HIS HA 1 17 HIS HB2 2.900 . 4.000 3.014 3.000 3.023 . 0 0 "[ . 1 .]" 1
201 1 20 PRO HA 1 20 PRO HB3 2.500 . 3.300 2.292 2.279 2.312 . 0 0 "[ . 1 .]" 1
202 1 32 LYS HA 1 32 LYS HB3 2.300 . 3.000 2.423 2.359 2.449 . 0 0 "[ . 1 .]" 1
203 1 32 LYS HA 1 32 LYS HB2 2.900 . 3.900 3.022 3.011 3.027 . 0 0 "[ . 1 .]" 1
204 1 13 MET HG2 1 30 GLU HA 5.500 . 6.000 4.976 3.580 6.106 0.106 3 0 "[ . 1 .]" 1
205 1 30 GLU HA 1 30 GLU HG3 3.800 . 5.600 3.160 2.523 3.730 . 0 0 "[ . 1 .]" 1
206 1 27 TYR QD 1 34 SER HA 2.800 . 3.800 3.021 2.620 3.570 . 0 0 "[ . 1 .]" 1
207 1 34 SER HA 1 34 SER HB3 2.100 . 2.700 2.404 2.225 2.640 . 0 0 "[ . 1 .]" 1
208 1 26 TYR HA 1 26 TYR HB3 2.500 . 3.300 2.492 2.447 2.517 . 0 0 "[ . 1 .]" 1
209 1 14 TRP HA 1 14 TRP HB2 2.500 . 3.300 3.022 3.016 3.029 . 0 0 "[ . 1 .]" 1
210 1 27 TYR HA 1 27 TYR QD 2.400 . 3.100 3.124 3.078 3.165 0.065 4 0 "[ . 1 .]" 1
211 1 27 TYR HA 1 27 TYR HB3 2.500 . 3.300 3.023 3.018 3.028 . 0 0 "[ . 1 .]" 1
212 1 36 TRP HA 1 36 TRP HE3 2.300 . 2.900 2.788 2.726 2.835 . 0 0 "[ . 1 .]" 1
213 1 18 LYS HA 1 18 LYS HB3 2.400 . 3.100 2.730 2.464 3.020 . 0 0 "[ . 1 .]" 1
214 1 27 TYR QD 1 34 SER HB3 3.400 . 4.900 3.536 2.572 4.072 . 0 0 "[ . 1 .]" 1
215 1 34 SER HB3 2 9 PRO HA 2.500 . 3.500 3.388 2.913 4.028 0.528 15 2 "[ . 1 - +]" 1
216 1 34 SER HB3 2 9 PRO HG3 2.500 . 3.500 2.028 1.695 2.744 . 0 0 "[ . 1 .]" 1
217 1 27 TYR QD 1 34 SER HB2 3.700 . 5.400 4.310 3.627 4.786 . 0 0 "[ . 1 .]" 1
218 1 34 SER HA 1 34 SER HB2 2.600 . 3.400 3.003 2.848 3.031 . 0 0 "[ . 1 .]" 1
219 1 34 SER HB2 2 9 PRO HA 3.000 . 4.000 2.444 2.174 3.284 . 0 0 "[ . 1 .]" 1
220 1 34 SER HB2 2 9 PRO HG3 2.500 . 3.500 2.785 2.000 3.191 . 0 0 "[ . 1 .]" 1
221 1 27 TYR QD 1 29 THR HA 4.000 . 6.000 3.546 3.244 3.761 . 0 0 "[ . 1 .]" 1
222 1 27 TYR QE 1 29 THR HA 2.300 . 6.000 2.392 2.078 2.663 . 0 0 "[ . 1 .]" 1
223 1 29 THR HA 1 29 THR HB 2.200 . 2.800 2.400 2.243 2.452 . 0 0 "[ . 1 .]" 1
224 1 39 PRO HA 1 39 PRO HB3 2.100 . 2.700 2.314 2.285 2.333 . 0 0 "[ . 1 .]" 1
225 1 31 THR HA 1 31 THR MG 2.700 . 3.600 2.406 2.309 3.209 . 0 0 "[ . 1 .]" 1
226 1 15 THR HA 1 15 THR HB 2.600 . 3.400 2.470 2.321 2.981 . 0 0 "[ . 1 .]" 1
227 1 31 THR HB 1 32 LYS QG 3.600 . 5.300 5.086 5.035 5.224 . 0 0 "[ . 1 .]" 1
228 1 24 THR HA 1 24 THR HB 2.800 . 3.800 3.028 3.024 3.030 . 0 0 "[ . 1 .]" 1
229 1 24 THR HB 1 24 THR MG 2.100 . 2.700 2.135 2.134 2.136 . 0 0 "[ . 1 .]" 1
230 1 33 GLN QG 1 35 THR HB 2.800 . 3.800 3.678 3.054 3.845 0.045 5 0 "[ . 1 .]" 1
231 1 27 TYR QE 1 32 LYS HA 2.600 . 3.500 3.282 2.678 3.539 0.039 11 0 "[ . 1 .]" 1
232 1 32 LYS HA 1 32 LYS QB 2.100 . 2.700 2.329 2.279 2.350 . 0 0 "[ . 1 .]" 1
233 1 32 LYS HA 1 32 LYS QG 2.800 . 3.800 2.627 2.448 3.080 . 0 0 "[ . 1 .]" 1
234 1 38 LYS HA 1 39 PRO HD3 2.400 . 3.100 2.205 1.893 2.417 . 0 0 "[ . 1 .]" 1
235 1 38 LYS HA 1 38 LYS HB2 2.300 . 3.000 2.650 2.414 3.023 0.023 14 0 "[ . 1 .]" 1
236 1 19 SER HB3 1 20 PRO HD2 3.900 . 5.800 4.161 3.937 4.446 . 0 0 "[ . 1 .]" 1
237 1 20 PRO HD2 1 20 PRO HG3 2.200 . 2.800 2.993 2.975 3.001 0.201 12 0 "[ . 1 .]" 1
238 1 19 SER HB3 1 20 PRO HD3 3.100 . 4.300 4.488 4.364 4.795 0.495 1 0 "[ . 1 .]" 1
239 1 39 PRO HB3 1 39 PRO HD3 3.300 . 4.700 3.066 2.973 3.345 . 0 0 "[ . 1 .]" 1
240 1 39 PRO HB3 1 39 PRO HD2 3.900 . 5.800 3.874 3.855 3.901 . 0 0 "[ . 1 .]" 1
241 1 38 LYS HA 1 39 PRO HD2 2.400 . 3.100 2.360 2.173 2.639 . 0 0 "[ . 1 .]" 1
242 1 14 TRP HE3 1 28 ASN HA 3.800 . 5.600 3.112 2.687 3.404 . 0 0 "[ . 1 .]" 1
243 1 28 ASN HA 1 28 ASN HB2 2.600 . 3.500 2.514 2.456 2.608 . 0 0 "[ . 1 .]" 1
244 1 24 THR HA 1 24 THR MG 2.400 . 3.100 2.366 2.336 2.388 . 0 0 "[ . 1 .]" 1
245 1 25 TYR HA 1 36 TRP HE3 3.300 . 4.600 3.459 3.066 3.830 . 0 0 "[ . 1 .]" 1
246 1 25 TYR HA 1 25 TYR HB3 2.300 . 3.000 2.584 2.554 2.608 . 0 0 "[ . 1 .]" 1
247 1 25 TYR HA 1 25 TYR HB2 2.300 . 2.900 2.334 2.317 2.356 . 0 0 "[ . 1 .]" 1
248 1 23 ARG HB3 1 25 TYR HB3 4.800 . 6.000 4.999 4.293 5.377 . 0 0 "[ . 1 .]" 1
249 1 25 TYR HB2 1 25 TYR QD 2.400 . 3.100 2.359 2.334 2.405 . 0 0 "[ . 1 .]" 1
250 1 14 TRP HH2 1 28 ASN HB3 4.400 . 6.000 3.880 3.773 4.036 . 0 0 "[ . 1 .]" 1
251 1 28 ASN HB3 1 33 GLN HB2 5.300 . 6.000 4.959 4.526 5.280 . 0 0 "[ . 1 .]" 1
252 1 16 GLU HG3 1 24 THR MG 2.700 . 3.600 3.148 2.748 4.070 0.470 14 0 "[ . 1 .]" 1
253 1 17 HIS HB3 1 25 TYR QE 3.300 . 4.700 2.534 2.386 2.635 . 0 0 "[ . 1 .]" 1
254 1 17 HIS HA 1 17 HIS HB3 2.700 . 3.600 2.562 2.519 2.610 . 0 0 "[ . 1 .]" 1
255 1 14 TRP HB2 1 14 TRP HD1 2.700 . 3.600 2.683 2.631 2.723 . 0 0 "[ . 1 .]" 1
256 1 36 TRP HB3 1 36 TRP HE3 3.200 . 3.800 2.688 2.583 2.751 . 0 0 "[ . 1 .]" 1
257 1 36 TRP HA 1 36 TRP HB3 2.600 . 3.400 2.547 2.478 2.592 . 0 0 "[ . 1 .]" 1
258 1 18 LYS HA 1 18 LYS HD3 4.200 . 6.000 4.512 3.514 4.867 . 0 0 "[ . 1 .]" 1
259 1 32 LYS HA 1 32 LYS HD3 3.200 . 4.500 4.099 2.191 4.893 0.393 3 0 "[ . 1 .]" 1
260 1 30 GLU HA 1 30 GLU HB3 2.700 . 3.600 2.922 2.508 3.027 . 0 0 "[ . 1 .]" 1
261 1 27 TYR QE 1 32 LYS HB2 5.100 . 6.000 5.486 5.038 5.885 . 0 0 "[ . 1 .]" 1
262 1 23 ARG HA 1 23 ARG QG 2.600 . 3.400 3.034 2.191 3.235 . 0 0 "[ . 1 .]" 1
263 1 23 ARG QG 1 25 TYR HB3 3.400 . 6.000 5.323 4.995 5.689 . 0 0 "[ . 1 .]" 1
264 1 23 ARG HD3 1 23 ARG QG 2.300 . 3.000 2.316 2.173 2.408 . 0 0 "[ . 1 .]" 1
265 1 32 LYS HE3 1 32 LYS QG 3.400 . 4.800 2.627 2.347 3.486 . 0 0 "[ . 1 .]" 1
266 1 32 LYS QB 1 32 LYS QG 2.100 . 2.600 2.066 2.007 2.088 . 0 0 "[ . 1 .]" 1
267 1 18 LYS HA 1 18 LYS QG 2.900 . 4.000 2.454 2.274 3.129 . 0 0 "[ . 1 .]" 1
268 1 18 LYS QG 1 24 THR HA 3.900 . 5.800 2.987 2.456 4.552 . 0 0 "[ . 1 .]" 1
269 1 38 LYS HG3 1 39 PRO HD2 3.500 . 5.100 4.166 2.017 5.229 0.129 10 0 "[ . 1 .]" 1
270 1 38 LYS HA 1 38 LYS HG3 3.200 . 4.500 3.225 2.375 3.780 . 0 0 "[ . 1 .]" 1
271 1 38 LYS HG2 1 39 PRO HD2 3.900 . 5.800 4.421 2.670 5.434 . 0 0 "[ . 1 .]" 1
272 1 38 LYS HA 1 38 LYS HG2 3.400 . 4.800 3.341 2.489 3.783 . 0 0 "[ . 1 .]" 1
273 1 27 TYR QD 1 29 THR MG 2.900 . 6.000 4.218 2.854 4.598 . 0 0 "[ . 1 .]" 1
274 1 14 TRP HA 1 29 THR MG 4.500 . 6.000 3.109 2.810 3.372 . 0 0 "[ . 1 .]" 1
275 1 29 THR HB 1 29 THR MG 2.300 . 3.000 2.132 2.129 2.136 . 0 0 "[ . 1 .]" 1
276 1 29 THR HA 1 29 THR MG 2.700 . 3.600 3.177 2.772 3.212 . 0 0 "[ . 1 .]" 1
277 1 14 TRP HA 1 15 THR MG 5.500 . 6.000 3.553 3.125 5.231 . 0 0 "[ . 1 .]" 1
278 1 15 THR HA 1 15 THR MG 2.400 . 3.100 2.392 2.179 2.600 . 0 0 "[ . 1 .]" 1
279 1 15 THR HB 1 15 THR MG 2.100 . 2.600 2.134 2.130 2.135 . 0 0 "[ . 1 .]" 1
280 1 14 TRP HH2 1 35 THR MG 2.400 . 3.100 1.823 1.764 1.903 . 0 0 "[ . 1 .]" 1
281 1 23 ARG HB3 1 23 ARG HD3 3.600 . 5.200 3.150 2.376 3.722 . 0 0 "[ . 1 .]" 1
282 1 17 HIS HD2 1 27 TYR HB3 2.800 . 3.800 3.592 3.051 3.812 0.012 4 0 "[ . 1 .]" 1
283 1 18 LYS HE3 1 18 LYS QG 4.600 . 6.000 3.027 2.299 3.474 . 0 0 "[ . 1 .]" 1
284 1 26 TYR HB2 1 35 THR MG 2.700 . 3.600 2.603 2.313 3.195 . 0 0 "[ . 1 .]" 1
285 1 12 SER HA 1 13 MET HB3 3.200 . 6.000 5.941 5.727 6.061 0.061 15 0 "[ . 1 .]" 1
286 1 12 SER HA 1 13 MET HB2 3.700 . 5.400 4.829 4.538 5.313 . 0 0 "[ . 1 .]" 1
287 1 16 GLU HA 1 26 TYR QD 3.200 . 6.000 2.754 2.499 2.980 . 0 0 "[ . 1 .]" 1
288 1 16 GLU HA 1 16 GLU HG3 3.400 . 4.800 2.861 2.518 3.630 . 0 0 "[ . 1 .]" 1
289 1 18 LYS HB3 1 22 GLY HA2 4.500 . 6.000 5.036 4.176 5.981 . 0 0 "[ . 1 .]" 1
290 1 20 PRO HA 1 20 PRO HG3 3.100 . 4.300 3.001 2.900 3.080 . 0 0 "[ . 1 .]" 1
291 1 32 LYS HB2 1 32 LYS QG 2.000 . 2.500 2.297 2.157 2.370 . 0 0 "[ . 1 .]" 1
292 1 27 TYR QE 1 32 LYS HB3 4.400 . 6.000 4.336 3.902 4.745 . 0 0 "[ . 1 .]" 1
293 1 32 LYS HB3 1 32 LYS QG 2.300 . 6.000 2.351 2.315 2.394 . 0 0 "[ . 1 .]" 1
294 1 18 LYS HB3 1 18 LYS QG 2.500 . 3.300 2.332 2.149 2.378 . 0 0 "[ . 1 .]" 1
295 1 15 THR HB 1 17 HIS HE1 5.800 . 6.000 5.408 5.015 5.953 . 0 0 "[ . 1 .]" 1
296 1 25 TYR QD 1 34 SER HB3 3.000 . 4.100 3.441 3.083 3.851 . 0 0 "[ . 1 .]" 1
297 1 26 TYR HB3 1 26 TYR QD 2.600 . 3.400 2.330 2.305 2.346 . 0 0 "[ . 1 .]" 1
298 1 14 TRP HZ3 1 28 ASN HB2 3.800 . 5.600 2.563 2.181 3.034 . 0 0 "[ . 1 .]" 1
299 1 14 TRP HZ3 1 27 TYR HA 4.700 . 6.000 4.683 3.877 5.272 . 0 0 "[ . 1 .]" 1
300 1 14 TRP HZ3 1 26 TYR HB2 6.000 . 6.000 4.073 3.229 4.839 . 0 0 "[ . 1 .]" 1
301 1 14 TRP HZ3 1 35 THR MG 2.900 . 4.000 1.842 1.775 1.913 0.025 7 0 "[ . 1 .]" 1
302 1 25 TYR HB3 1 36 TRP HZ3 2.900 . 3.900 2.879 2.565 3.170 . 0 0 "[ . 1 .]" 1
303 1 25 TYR HB2 1 36 TRP HZ3 5.200 . 6.000 4.243 3.933 4.483 . 0 0 "[ . 1 .]" 1
304 1 23 ARG HB3 1 36 TRP HE3 4.600 . 6.000 3.910 3.362 4.272 . 0 0 "[ . 1 .]" 1
305 1 14 TRP HA 1 14 TRP HE3 2.700 . 3.600 3.393 3.196 3.531 . 0 0 "[ . 1 .]" 1
306 1 14 TRP HB2 1 14 TRP HE3 3.500 . 5.000 4.057 4.013 4.121 . 0 0 "[ . 1 .]" 1
307 1 17 HIS HD2 1 26 TYR HA 4.700 . 6.000 4.363 3.985 4.636 . 0 0 "[ . 1 .]" 1
308 1 17 HIS HB2 1 17 HIS HD2 3.100 . 4.300 2.760 2.714 2.802 . 0 0 "[ . 1 .]" 1
309 1 19 SER HB2 1 25 TYR QE 4.200 . 6.000 4.291 4.050 4.600 . 0 0 "[ . 1 .]" 1
310 1 25 TYR QE 1 34 SER HB3 3.600 . 5.200 3.677 2.996 4.178 . 0 0 "[ . 1 .]" 1
311 1 24 THR MG 1 26 TYR QE 2.900 . 3.900 2.475 2.177 2.812 . 0 0 "[ . 1 .]" 1
312 1 19 SER HB2 1 36 TRP HZ2 5.700 . 6.000 4.464 4.184 4.697 . 0 0 "[ . 1 .]" 1
313 1 36 TRP HZ2 2 9 PRO HD2 3.000 . 4.000 3.281 3.124 3.357 . 0 0 "[ . 1 .]" 1
314 1 36 TRP HZ2 2 9 PRO HB2 4.000 . 5.000 4.498 4.329 4.716 . 0 0 "[ . 1 .]" 1
315 1 14 TRP HD1 1 39 PRO HG3 5.400 . 6.000 4.880 3.971 5.616 . 0 0 "[ . 1 .]" 1
316 1 14 TRP HE3 1 39 PRO HG2 5.000 . 6.000 5.129 3.753 6.388 0.388 13 0 "[ . 1 .]" 1
317 1 15 THR HB 1 17 HIS HD2 5.200 . 6.000 2.939 2.466 3.330 . 0 0 "[ . 1 .]" 1
318 1 17 HIS HD2 2 6 PRO HG2 2.200 . 2.300 2.394 2.296 2.945 0.645 1 2 "[+ .- 1 .]" 1
319 1 14 TRP HA 1 28 ASN HA 2.300 . 3.000 2.523 2.251 2.796 . 0 0 "[ . 1 .]" 1
320 1 14 TRP HH2 1 28 ASN HB2 3.500 . 5.100 3.402 2.844 3.814 . 0 0 "[ . 1 .]" 1
321 1 16 GLU HA 1 26 TYR HA 2.300 . 3.000 2.977 2.897 3.043 0.043 4 0 "[ . 1 .]" 1
322 1 18 LYS HA 1 24 THR HA 2.300 . 3.000 2.117 1.960 2.300 . 0 0 "[ . 1 .]" 1
323 1 14 TRP HB3 1 26 TYR QD 5.300 . 6.000 3.278 2.876 3.549 . 0 0 "[ . 1 .]" 1
324 1 14 TRP HB2 1 26 TYR QD 5.400 . 6.000 4.023 3.431 4.791 . 0 0 "[ . 1 .]" 1
325 1 26 TYR QD 1 39 PRO HD3 3.200 . 6.000 3.585 2.872 5.582 . 0 0 "[ . 1 .]" 1
326 1 26 TYR QD 1 39 PRO HD2 4.600 . 6.000 4.068 3.563 5.863 . 0 0 "[ . 1 .]" 1
327 1 27 TYR HA 1 34 SER HA 2.000 . 2.500 2.303 1.974 2.434 . 0 0 "[ . 1 .]" 1
328 1 14 TRP HZ2 1 28 ASN HB2 5.000 . 6.000 4.560 3.639 5.325 . 0 0 "[ . 1 .]" 1
329 1 25 TYR HB3 1 36 TRP HE3 3.100 . 4.300 3.312 3.144 3.484 . 0 0 "[ . 1 .]" 1
330 1 25 TYR HB2 1 36 TRP HE3 4.200 . 6.000 3.714 3.553 3.868 . 0 0 "[ . 1 .]" 1
331 1 17 HIS HE1 2 5 PRO HG3 6.000 . 6.000 5.754 5.345 6.032 0.032 6 0 "[ . 1 .]" 1
332 1 27 TYR QD 2 6 PRO HG2 3.000 . 4.000 4.147 4.040 4.643 0.643 1 2 "[+ .- 1 .]" 1
333 1 25 TYR QE 2 8 LEU MD1 3.800 . 5.600 3.045 2.954 3.128 . 0 0 "[ . 1 .]" 1
334 1 36 TRP HZ2 2 8 LEU MD1 4.700 . 6.000 2.886 2.622 3.131 . 0 0 "[ . 1 .]" 1
335 1 20 PRO HD2 2 8 LEU MD1 3.700 . 5.400 3.136 2.951 3.440 . 0 0 "[ . 1 .]" 1
336 1 20 PRO HD3 2 8 LEU MD1 3.800 . 5.600 3.025 2.576 3.478 . 0 0 "[ . 1 .]" 1
337 1 25 TYR QE 2 9 PRO HG3 3.100 . 6.000 4.464 4.341 4.622 . 0 0 "[ . 1 .]" 1
338 1 17 HIS HA 1 18 LYS H 2.000 . 2.500 2.458 2.326 2.541 0.041 15 0 "[ . 1 .]" 1
339 1 26 TYR HA 1 27 TYR H 1.900 . 2.300 2.265 2.184 2.323 0.023 2 0 "[ . 1 .]" 1
340 1 37 GLU HA 1 38 LYS H 1.900 . 2.300 2.186 2.167 2.236 . 0 0 "[ . 1 .]" 1
341 1 32 LYS H 1 32 LYS HA 2.000 . 2.500 2.269 2.263 2.274 . 0 0 "[ . 1 .]" 1
342 1 25 TYR HA 1 26 TYR H 2.000 . 2.500 2.410 2.357 2.439 . 0 0 "[ . 1 .]" 1
343 1 24 THR H 1 24 THR HB 2.200 . 2.800 2.622 2.567 2.679 . 0 0 "[ . 1 .]" 1
344 1 22 GLY H 1 22 GLY HA2 2.500 . 3.300 2.380 2.307 2.506 . 0 0 "[ . 1 .]" 1
345 1 16 GLU HA 1 17 HIS H 2.000 . 2.500 2.124 2.113 2.142 . 0 0 "[ . 1 .]" 1
346 1 16 GLU H 1 16 GLU HB3 2.200 . 2.800 2.546 2.465 2.674 . 0 0 "[ . 1 .]" 1
347 1 14 TRP HA 1 15 THR H 2.100 . 2.600 2.310 2.201 2.405 . 0 0 "[ . 1 .]" 1
348 1 33 GLN HA 1 34 SER H 2.100 . 2.600 2.411 2.363 2.437 . 0 0 "[ . 1 .]" 1
349 1 24 THR HA 1 25 TYR H 2.000 . 2.500 2.179 2.164 2.189 . 0 0 "[ . 1 .]" 1
350 1 30 GLU H 1 30 GLU HB3 2.200 . 2.800 2.799 2.473 3.593 0.793 4 3 "[ -+. 1 * .]" 1
351 1 27 TYR H 1 27 TYR HB3 2.100 . 2.600 2.563 2.474 2.623 0.023 3 0 "[ . 1 .]" 1
352 1 23 ARG HA 1 24 THR H 2.300 . 3.000 2.425 2.413 2.442 . 0 0 "[ . 1 .]" 1
353 1 30 GLU H 1 31 THR H 2.200 . 2.800 2.664 2.185 2.841 0.041 5 0 "[ . 1 .]" 1
354 1 28 ASN HA 1 29 THR H 2.000 . 2.500 2.158 2.140 2.181 . 0 0 "[ . 1 .]" 1
355 1 36 TRP H 1 36 TRP HB2 2.200 . 2.800 2.400 2.353 2.474 . 0 0 "[ . 1 .]" 1
356 1 15 THR H 1 15 THR MG 2.700 . 3.600 2.806 2.496 3.789 0.189 4 0 "[ . 1 .]" 1
357 1 25 TYR HB2 1 26 TYR H 2.300 . 2.900 2.563 2.488 2.629 . 0 0 "[ . 1 .]" 1
358 1 12 SER HA 1 13 MET H 2.500 . 3.300 2.650 2.277 3.289 . 0 0 "[ . 1 .]" 1
359 1 32 LYS H 1 33 GLN H 2.600 . 3.400 2.868 2.740 3.053 . 0 0 "[ . 1 .]" 1
360 1 30 GLU HB3 1 31 THR H 2.200 . 2.800 2.371 1.907 3.338 0.538 4 1 "[ +. 1 .]" 1
361 1 22 GLY H 1 23 ARG H 2.200 . 2.800 2.259 1.909 2.493 . 0 0 "[ . 1 .]" 1
362 1 29 THR H 1 29 THR MG 2.400 . 3.100 1.915 1.886 1.998 0.014 5 0 "[ . 1 .]" 1
363 1 14 TRP H 1 14 TRP HA 2.700 . 3.600 2.942 2.929 2.947 . 0 0 "[ . 1 .]" 1
364 1 18 LYS H 1 18 LYS HB3 3.000 . 4.200 3.214 2.501 3.809 . 0 0 "[ . 1 .]" 1
365 1 33 GLN HB3 1 34 SER H 3.400 . 4.900 3.797 3.651 4.026 . 0 0 "[ . 1 .]" 1
366 1 31 THR H 1 31 THR MG 3.200 . 4.500 3.677 1.986 3.871 . 0 0 "[ . 1 .]" 1
367 1 32 LYS HA 1 33 GLN H . . 2.400 2.439 2.345 2.496 0.096 11 0 "[ . 1 .]" 1
368 1 16 GLU HG3 1 17 HIS H 3.300 . 4.700 3.525 3.039 4.564 . 0 0 "[ . 1 .]" 1
369 1 37 GLU H 1 37 GLU HG3 3.900 . 5.800 4.632 4.532 4.873 . 0 0 "[ . 1 .]" 1
370 1 37 GLU H 1 37 GLU HB2 3.200 . 4.500 3.197 3.122 3.647 . 0 0 "[ . 1 .]" 1
371 1 20 PRO HD3 1 21 ASP H 3.100 . 4.300 3.972 3.812 4.266 . 0 0 "[ . 1 .]" 1
372 1 16 GLU H 1 16 GLU HG3 4.300 . 6.000 4.673 4.611 4.797 . 0 0 "[ . 1 .]" 1
373 1 14 TRP HE1 1 39 PRO HB3 4.300 . 6.000 5.325 4.041 6.042 0.042 13 0 "[ . 1 .]" 1
374 1 37 GLU HB2 1 38 LYS H 4.400 . 6.000 4.080 3.970 4.137 . 0 0 "[ . 1 .]" 1
375 1 15 THR HB 1 16 GLU H 3.400 . 4.900 2.952 2.731 3.746 . 0 0 "[ . 1 .]" 1
376 1 28 ASN HB2 1 28 ASN HD22 3.000 . 4.200 3.675 3.472 4.049 . 0 0 "[ . 1 .]" 1
377 1 34 SER H 1 34 SER HB2 3.200 . 4.500 2.677 2.355 3.206 . 0 0 "[ . 1 .]" 1
378 1 28 ASN H 1 28 ASN HB3 3.300 . 4.100 2.587 2.477 2.734 . 0 0 "[ . 1 .]" 1
379 1 36 TRP HE1 2 10 PRO HA 2.500 . 3.500 3.549 3.533 3.564 0.064 1 0 "[ . 1 .]" 1
380 1 33 GLN H 1 33 GLN HB2 4.000 . 6.000 3.944 3.854 4.034 . 0 0 "[ . 1 .]" 1
381 1 17 HIS HB3 1 18 LYS H 3.200 . 4.500 2.396 2.216 2.670 . 0 0 "[ . 1 .]" 1
382 1 14 TRP H 1 14 TRP HD1 3.800 . 5.600 3.029 2.752 3.454 . 0 0 "[ . 1 .]" 1
383 1 19 SER H 1 24 THR HA 3.800 . 5.600 3.027 2.849 3.328 . 0 0 "[ . 1 .]" 1
384 1 18 LYS HB3 1 19 SER H 3.900 . 5.800 3.946 3.503 4.441 . 0 0 "[ . 1 .]" 1
385 1 25 TYR H 1 25 TYR QD 3.300 . 4.600 2.359 2.172 2.528 . 0 0 "[ . 1 .]" 1
386 1 13 MET H 1 13 MET HB2 3.700 . 5.400 3.364 2.640 3.674 . 0 0 "[ . 1 .]" 1
387 1 12 SER HA 1 14 TRP H 4.300 . 6.000 4.326 3.872 5.089 . 0 0 "[ . 1 .]" 1
388 1 15 THR MG 1 16 GLU H 4.300 . 6.000 3.825 2.560 4.136 . 0 0 "[ . 1 .]" 1
389 1 18 LYS H 1 18 LYS QG 4.200 . 6.000 3.458 2.805 4.093 . 0 0 "[ . 1 .]" 1
390 1 32 LYS H 1 32 LYS QG 3.800 . 3.800 2.843 2.716 2.902 . 0 0 "[ . 1 .]" 1
391 1 13 MET H 1 13 MET HG2 3.900 . 5.800 3.595 2.609 4.732 . 0 0 "[ . 1 .]" 1
392 1 38 LYS H 1 39 PRO HD2 5.100 . 6.000 4.985 4.846 5.263 . 0 0 "[ . 1 .]" 1
393 1 36 TRP H 1 37 GLU H 4.800 . 5.400 4.500 4.162 4.544 . 0 0 "[ . 1 .]" 1
394 1 16 GLU HB3 1 17 HIS H 5.300 . 6.000 4.185 4.019 4.275 . 0 0 "[ . 1 .]" 1
395 1 29 THR H 1 30 GLU HB3 5.200 . 6.000 4.974 4.518 5.893 . 0 0 "[ . 1 .]" 1
396 1 14 TRP HB2 1 15 THR H 5.200 . 6.000 3.733 3.506 4.084 . 0 0 "[ . 1 .]" 1
397 1 35 THR H 2 9 PRO HG3 3.500 . 5.000 2.379 2.274 2.570 . 0 0 "[ . 1 .]" 1
398 1 33 GLN HB2 1 34 SER H 5.100 . 6.000 2.483 2.361 2.741 . 0 0 "[ . 1 .]" 1
399 1 30 GLU H 1 31 THR MG 5.700 . 6.000 5.792 4.086 6.015 0.015 3 0 "[ . 1 .]" 1
400 1 22 GLY HA3 1 23 ARG H 4.400 . 6.000 3.526 3.503 3.547 . 0 0 "[ . 1 .]" 1
401 1 27 TYR HB3 1 28 ASN H 5.500 . 6.000 4.331 4.133 4.464 . 0 0 "[ . 1 .]" 1
402 1 20 PRO HA 1 21 ASP H 5.100 . 6.000 3.499 3.448 3.578 . 0 0 "[ . 1 .]" 1
403 1 28 ASN HB2 1 33 GLN H 5.900 . 6.000 4.233 4.031 4.499 . 0 0 "[ . 1 .]" 1
404 1 36 TRP HB2 1 37 GLU H 5.700 . 6.000 3.904 3.630 4.441 . 0 0 "[ . 1 .]" 1
405 1 31 THR H 1 32 LYS HA 6.000 . 6.000 4.511 4.015 4.733 . 0 0 "[ . 1 .]" 1
406 1 15 THR H 1 28 ASN HA 5.300 . 6.000 3.809 3.451 4.062 . 0 0 "[ . 1 .]" 1
407 1 14 TRP HE3 1 27 TYR H 4.600 . 6.000 3.935 3.271 4.520 . 0 0 "[ . 1 .]" 1
408 1 14 TRP HE3 1 15 THR H 4.900 . 6.000 3.667 3.108 4.109 . 0 0 "[ . 1 .]" 1
409 1 12 SER HA 1 14 TRP HE1 5.300 . 6.000 3.352 2.386 4.736 . 0 0 "[ . 1 .]" 1
410 1 15 THR H 1 16 GLU H 5.500 . 6.000 4.451 4.385 4.520 . 0 0 "[ . 1 .]" 1
411 1 17 HIS HD2 1 27 TYR H 4.700 . 6.000 4.004 3.680 4.300 . 0 0 "[ . 1 .]" 1
412 1 31 THR MG 1 32 LYS H 5.200 . 6.000 3.866 2.783 4.070 . 0 0 "[ . 1 .]" 1
413 1 22 GLY H 1 23 ARG HB3 6.000 . 6.000 5.779 5.423 6.070 0.070 7 0 "[ . 1 .]" 1
414 1 17 HIS HB3 1 25 TYR H 5.300 . 6.000 4.878 4.625 5.115 . 0 0 "[ . 1 .]" 1
415 1 28 ASN HD22 1 30 GLU HB3 5.900 . 6.000 2.797 1.744 4.622 . 0 0 "[ . 1 .]" 1
416 1 17 HIS HB2 1 18 LYS H 6.000 . 6.000 3.709 3.532 3.939 . 0 0 "[ . 1 .]" 1
417 1 14 TRP HE1 1 28 ASN HD22 5.100 . 6.000 4.864 3.984 5.887 . 0 0 "[ . 1 .]" 1
418 1 15 THR H 1 27 TYR HB3 4.900 . 6.000 3.691 3.236 3.938 . 0 0 "[ . 1 .]" 1
419 1 36 TRP HA 1 37 GLU H . . 3.100 2.317 2.178 2.423 . 0 0 "[ . 1 .]" 1
420 1 28 ASN HB2 1 31 THR H 6.000 . 6.000 4.631 4.320 4.851 . 0 0 "[ . 1 .]" 1
421 1 13 MET HB2 1 14 TRP H 6.000 . 6.000 4.456 4.384 4.617 . 0 0 "[ . 1 .]" 1
422 1 18 LYS H 1 19 SER H 5.800 . 6.000 4.215 4.139 4.365 . 0 0 "[ . 1 .]" 1
423 1 29 THR MG 1 30 GLU H 5.700 . 6.000 2.842 2.146 3.425 . 0 0 "[ . 1 .]" 1
424 1 28 ASN HD22 1 31 THR HB 5.900 . 6.000 4.012 2.667 5.826 . 0 0 "[ . 1 .]" 1
425 1 27 TYR HA 1 35 THR H 5.600 . 6.000 3.018 2.730 3.260 . 0 0 "[ . 1 .]" 1
426 1 28 ASN H 1 35 THR MG 6.000 . 6.000 3.534 3.040 4.328 . 0 0 "[ . 1 .]" 1
427 1 14 TRP HE3 1 28 ASN H 5.500 . 6.000 3.742 3.385 4.074 . 0 0 "[ . 1 .]" 1
428 1 36 TRP HB3 1 37 GLU H 5.800 . 6.000 2.711 2.377 3.837 . 0 0 "[ . 1 .]" 1
429 1 28 ASN H 1 33 GLN HB2 6.000 . 6.000 5.440 5.113 5.885 . 0 0 "[ . 1 .]" 1
430 1 28 ASN H 1 34 SER QB 6.000 . 6.000 5.116 4.911 5.458 . 0 0 "[ . 1 .]" 1
431 1 28 ASN HB2 1 29 THR H 6.000 . 6.000 4.371 4.176 4.541 . 0 0 "[ . 1 .]" 1
432 1 36 TRP HE1 2 10 PRO HD2 3.500 . 4.500 4.313 4.192 4.490 . 0 0 "[ . 1 .]" 1
433 1 13 MET HB2 1 28 ASN HD22 6.000 . 6.000 4.542 2.978 6.011 0.011 4 0 "[ . 1 .]" 1
434 1 28 ASN H 1 33 GLN HB3 6.000 . 6.000 5.724 5.320 5.991 . 0 0 "[ . 1 .]" 1
435 1 30 GLU H 1 30 GLU HB2 2.900 . 3.900 2.511 2.130 2.742 . 0 0 "[ . 1 .]" 1
436 1 14 TRP HB3 1 14 TRP HE3 2.300 . 3.000 2.505 2.461 2.586 . 0 0 "[ . 1 .]" 1
437 1 16 GLU H 1 16 GLU HB2 2.900 . 4.000 2.868 2.709 2.966 . 0 0 "[ . 1 .]" 1
438 1 38 LYS H 1 38 LYS HB3 3.200 . 4.400 2.924 2.469 3.607 . 0 0 "[ . 1 .]" 1
439 1 19 SER H 1 19 SER HA 2.600 . 3.400 2.740 2.700 2.786 . 0 0 "[ . 1 .]" 1
440 1 14 TRP H 1 14 TRP HB3 4.000 . 6.000 3.829 3.751 3.902 . 0 0 "[ . 1 .]" 1
441 1 33 GLN H 1 33 GLN HB3 3.800 . 5.200 3.336 3.084 3.505 . 0 0 "[ . 1 .]" 1
442 1 13 MET H 1 13 MET HB3 3.700 . 5.400 4.033 3.767 4.122 . 0 0 "[ . 1 .]" 1
443 1 13 MET H 1 14 TRP H 2.900 . 4.000 2.987 2.740 3.496 . 0 0 "[ . 1 .]" 1
444 1 27 TYR H 1 27 TYR HA 2.600 . 3.400 2.947 2.943 2.951 . 0 0 "[ . 1 .]" 1
445 1 27 TYR H 1 27 TYR QD 3.600 . 5.200 4.159 4.082 4.261 . 0 0 "[ . 1 .]" 1
446 1 32 LYS H 1 32 LYS HB2 4.700 . 6.000 3.676 3.638 3.768 . 0 0 "[ . 1 .]" 1
447 1 35 THR H 1 36 TRP H 4.900 . 6.000 4.426 4.394 4.457 . 0 0 "[ . 1 .]" 1
448 1 13 MET HA 1 14 TRP HA 5.000 . 6.000 4.390 4.368 4.413 . 0 0 "[ . 1 .]" 1
449 1 27 TYR H 1 28 ASN H 6.000 . 6.000 4.279 4.172 4.404 . 0 0 "[ . 1 .]" 1
450 1 17 HIS H 1 18 LYS HA 5.200 . 6.000 4.649 4.600 4.688 . 0 0 "[ . 1 .]" 1
451 1 18 LYS HD3 1 18 LYS HE3 2.600 . 3.500 2.564 2.414 3.017 . 0 0 "[ . 1 .]" 1
452 1 25 TYR HA 1 25 TYR QD 3.200 . 4.500 3.720 3.698 3.734 . 0 0 "[ . 1 .]" 1
453 1 25 TYR HB3 1 25 TYR QD 2.300 . 3.000 2.446 2.396 2.475 . 0 0 "[ . 1 .]" 1
454 1 36 TRP HB2 1 36 TRP HD1 2.800 . 3.800 2.600 2.578 2.637 . 0 0 "[ . 1 .]" 1
455 1 17 HIS HB3 1 17 HIS HD2 2.900 . 3.900 3.854 3.787 3.895 . 0 0 "[ . 1 .]" 1
456 1 26 TYR H 1 26 TYR QD 2.200 . 2.800 2.755 2.654 2.815 0.015 9 0 "[ . 1 .]" 1
457 1 33 GLN H 1 33 GLN QG 2.300 . 3.000 2.623 2.260 3.016 0.016 3 0 "[ . 1 .]" 1
458 1 17 HIS H 1 17 HIS HD2 4.800 . 6.000 3.958 3.765 4.335 . 0 0 "[ . 1 .]" 1
459 1 28 ASN H 1 28 ASN HD22 6.000 . 6.000 5.780 5.631 5.885 . 0 0 "[ . 1 .]" 1
460 1 33 GLN HA 2 6 PRO HB2 3.000 . 6.000 5.180 4.691 5.566 . 0 0 "[ . 1 .]" 1
461 1 19 SER HB3 1 25 TYR QD 5.000 . 6.000 2.768 2.738 2.812 . 0 0 "[ . 1 .]" 1
462 1 25 TYR HA 1 25 TYR QD 3.000 . 4.100 2.794 2.671 2.865 . 0 0 "[ . 1 .]" 1
463 1 25 TYR HB3 1 34 SER HB3 5.000 . 6.000 5.207 5.060 5.357 . 0 0 "[ . 1 .]" 1
464 1 25 TYR HB2 1 36 TRP HB3 4.300 . 6.000 3.058 2.878 3.202 . 0 0 "[ . 1 .]" 1
465 1 23 ARG HB3 1 25 TYR HB2 4.500 . 6.000 4.775 4.462 4.939 . 0 0 "[ . 1 .]" 1
466 1 28 ASN HB3 1 30 GLU HB3 3.900 . 5.800 4.759 4.465 5.365 . 0 0 "[ . 1 .]" 1
467 1 28 ASN HB3 1 35 THR MG 3.800 . 5.600 3.880 3.667 4.357 . 0 0 "[ . 1 .]" 1
468 1 18 LYS HD3 1 22 GLY HA2 4.400 . 6.000 4.204 3.559 4.767 . 0 0 "[ . 1 .]" 1
469 1 18 LYS HB3 1 22 GLY HA3 3.400 . 4.800 4.189 3.908 4.896 0.096 15 0 "[ . 1 .]" 1
470 1 16 GLU HA 1 26 TYR QD 3.400 . 4.900 2.684 2.453 2.866 . 0 0 "[ . 1 .]" 1
471 1 16 GLU HG3 1 26 TYR QD 5.700 . 6.000 3.890 3.487 4.359 . 0 0 "[ . 1 .]" 1
472 1 23 ARG HB2 1 25 TYR QD 3.300 . 4.600 2.943 2.850 3.010 . 0 0 "[ . 1 .]" 1
473 1 17 HIS HB2 1 25 TYR QD 3.400 . 4.800 3.288 3.136 3.461 . 0 0 "[ . 1 .]" 1
474 1 24 THR MG 1 25 TYR QD 5.100 . 6.000 3.458 3.291 3.594 . 0 0 "[ . 1 .]" 1
475 1 16 GLU HA 1 17 HIS HD2 4.600 . 6.000 4.197 3.977 4.567 . 0 0 "[ . 1 .]" 1
476 1 17 HIS HB3 1 25 TYR QE 2.700 . 3.600 2.496 2.360 2.606 . 0 0 "[ . 1 .]" 1
477 1 27 TYR QE 1 29 THR HA 2.300 . 6.000 2.324 2.058 2.533 . 0 0 "[ . 1 .]" 1
478 1 27 TYR QE 1 32 LYS HB2 3.700 . 5.400 5.008 4.548 5.401 0.001 14 0 "[ . 1 .]" 1
479 1 19 SER HB3 1 36 TRP HZ2 5.300 . 6.000 4.893 4.791 4.979 . 0 0 "[ . 1 .]" 1
480 1 14 TRP HZ3 1 28 ASN H 3.600 . 5.200 2.963 2.807 3.100 . 0 0 "[ . 1 .]" 1
481 1 36 TRP H 1 37 GLU HB2 4.700 . 6.000 4.345 4.120 4.439 . 0 0 "[ . 1 .]" 1
482 1 29 THR HA 1 30 GLU H 4.500 . 6.000 3.275 3.114 3.453 . 0 0 "[ . 1 .]" 1
483 1 27 TYR QD 1 29 THR H 4.800 . 6.000 3.778 3.141 4.028 . 0 0 "[ . 1 .]" 1
484 1 13 MET HG2 1 29 THR H 6.000 . 6.000 4.126 4.001 4.251 . 0 0 "[ . 1 .]" 1
485 1 25 TYR HB3 1 35 THR H 5.700 . 6.000 4.373 4.147 4.488 . 0 0 "[ . 1 .]" 1
486 1 16 GLU HB3 1 26 TYR H 6.000 . 6.000 4.262 4.022 4.410 . 0 0 "[ . 1 .]" 1
487 1 32 LYS QG 1 33 GLN H 5.300 . 6.000 4.436 4.321 4.672 . 0 0 "[ . 1 .]" 1
488 1 14 TRP HZ3 1 35 THR H 6.000 . 6.000 4.485 3.626 5.022 . 0 0 "[ . 1 .]" 1
489 1 28 ASN HB3 1 31 THR H 6.000 . 6.000 3.309 2.941 3.600 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 25
_Distance_constraint_stats_list.Viol_count 193
_Distance_constraint_stats_list.Viol_total 114.087
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0293
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.0394
_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 13 MET 0.583 0.065 9 0 "[ . 1 .]"
1 15 THR 0.837 0.070 2 0 "[ . 1 .]"
1 17 HIS 0.813 0.055 13 0 "[ . 1 .]"
1 19 SER 2.452 0.174 15 0 "[ . 1 .]"
1 23 ARG 2.452 0.174 15 0 "[ . 1 .]"
1 25 TYR 1.458 0.068 15 0 "[ . 1 .]"
1 26 TYR 1.023 0.083 7 0 "[ . 1 .]"
1 27 TYR 0.837 0.070 2 0 "[ . 1 .]"
1 28 ASN 0.644 0.079 5 0 "[ . 1 .]"
1 29 THR 0.583 0.065 9 0 "[ . 1 .]"
1 33 GLN 0.644 0.079 5 0 "[ . 1 .]"
1 34 SER 0.198 0.029 13 0 "[ . 1 .]"
1 35 THR 1.023 0.083 7 0 "[ . 1 .]"
1 36 TRP 0.410 0.044 8 0 "[ . 1 .]"
2 6 PRO 0.645 0.068 15 0 "[ . 1 .]"
2 7 PRO 0.198 0.029 13 0 "[ . 1 .]"
2 10 PRO 0.410 0.044 8 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 MET O 1 29 THR H 1.800 . 2.100 2.134 2.104 2.165 0.065 9 0 "[ . 1 .]" 2
2 1 13 MET O 1 29 THR N 2.800 2.500 3.100 3.050 2.943 3.121 0.021 3 0 "[ . 1 .]" 2
3 1 15 THR H 1 27 TYR O 1.800 . 2.100 2.114 2.033 2.153 0.053 7 0 "[ . 1 .]" 2
4 1 15 THR N 1 27 TYR O 2.800 2.500 3.100 2.934 2.844 3.034 . 0 0 "[ . 1 .]" 2
5 1 15 THR O 1 27 TYR H 1.800 . 2.100 2.134 2.082 2.170 0.070 2 0 "[ . 1 .]" 2
6 1 15 THR O 1 27 TYR N 2.800 2.500 3.100 3.050 3.003 3.083 . 0 0 "[ . 1 .]" 2
7 1 17 HIS H 1 25 TYR O 1.800 . 2.100 2.119 2.075 2.154 0.054 7 0 "[ . 1 .]" 2
8 1 17 HIS N 1 25 TYR O 2.800 2.500 3.100 3.034 2.936 3.081 . 0 0 "[ . 1 .]" 2
9 1 17 HIS O 1 25 TYR H 1.800 . 2.100 2.134 2.108 2.155 0.055 13 0 "[ . 1 .]" 2
10 1 17 HIS O 1 25 TYR N 2.800 2.500 3.100 2.869 2.823 2.922 . 0 0 "[ . 1 .]" 2
11 1 19 SER O 1 23 ARG H 1.800 . 2.100 2.222 2.190 2.274 0.174 15 0 "[ . 1 .]" 2
12 1 19 SER O 1 23 ARG N 2.800 2.500 3.100 3.137 3.117 3.163 0.063 15 0 "[ . 1 .]" 2
13 1 19 SER H 1 23 ARG O 1.800 . 2.100 2.022 1.890 2.110 0.010 3 0 "[ . 1 .]" 2
14 1 19 SER N 1 23 ARG O 2.800 2.500 3.100 2.531 2.479 2.578 0.021 9 0 "[ . 1 .]" 2
15 1 28 ASN O 1 33 GLN H 1.800 . 2.100 2.143 2.100 2.179 0.079 5 0 "[ . 1 .]" 2
16 1 28 ASN O 1 33 GLN N 2.800 2.500 3.100 3.040 3.008 3.067 . 0 0 "[ . 1 .]" 2
17 1 28 ASN H 1 33 GLN O 1.800 . 2.100 1.995 1.915 2.084 . 0 0 "[ . 1 .]" 2
18 1 28 ASN N 1 33 GLN O 2.800 2.500 3.100 2.789 2.585 2.897 . 0 0 "[ . 1 .]" 2
19 1 26 TYR H 1 35 THR O 1.800 . 2.100 2.154 2.114 2.183 0.083 7 0 "[ . 1 .]" 2
20 1 26 TYR N 1 35 THR O 2.800 2.500 3.100 3.105 3.056 3.135 0.035 4 0 "[ . 1 .]" 2
21 1 26 TYR O 1 35 THR H 1.800 . 2.100 1.988 1.892 2.096 . 0 0 "[ . 1 .]" 2
22 1 26 TYR O 1 35 THR N 2.800 2.500 3.100 2.933 2.830 3.046 . 0 0 "[ . 1 .]" 2
23 1 34 SER HG 2 7 PRO O 1.900 . 2.000 2.013 2.009 2.029 0.029 13 0 "[ . 1 .]" 2
24 1 36 TRP HE1 2 10 PRO O 1.900 . 2.000 2.027 2.018 2.044 0.044 8 0 "[ . 1 .]" 2
25 1 25 TYR HH 2 6 PRO O 1.900 . 2.000 2.043 2.027 2.068 0.068 15 0 "[ . 1 .]" 2
stop_
save_
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