NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378614 |
1hej   |
4900 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hej
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 715
_Distance_constraint_stats_list.Viol_count 335
_Distance_constraint_stats_list.Viol_total 90.734
_Distance_constraint_stats_list.Viol_max 0.340
_Distance_constraint_stats_list.Viol_rms 0.0269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0542
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 THR 0.000 0.000 . 0 "[ .]"
1 2 GLY 0.000 0.000 . 0 "[ .]"
1 3 SER 0.015 0.010 2 0 "[ .]"
1 4 CYS 0.321 0.170 4 0 "[ .]"
1 5 SER 1.158 0.319 3 0 "[ .]"
1 6 VAL 1.929 0.319 3 0 "[ .]"
1 7 SER 0.142 0.088 5 0 "[ .]"
1 8 ALA 0.186 0.029 4 0 "[ .]"
1 9 VAL 0.610 0.270 1 0 "[ .]"
1 10 ARG 0.344 0.059 4 0 "[ .]"
1 11 GLY 2.160 0.270 1 0 "[ .]"
1 12 GLU 0.000 0.000 . 0 "[ .]"
1 13 GLU 0.114 0.078 2 0 "[ .]"
1 14 TRP 0.364 0.169 2 0 "[ .]"
1 15 ALA 0.113 0.045 5 0 "[ .]"
1 16 ASP 0.000 0.000 . 0 "[ .]"
1 17 ARG 0.464 0.219 3 0 "[ .]"
1 18 PHE 0.766 0.169 2 0 "[ .]"
1 19 ASN 0.482 0.171 2 0 "[ .]"
1 20 VAL 1.287 0.194 2 0 "[ .]"
1 21 THR 2.149 0.242 2 0 "[ .]"
1 22 TYR 0.158 0.031 2 0 "[ .]"
1 23 SER 0.000 0.000 . 0 "[ .]"
1 24 VAL 1.252 0.148 4 0 "[ .]"
1 25 SER 0.145 0.046 5 0 "[ .]"
1 26 GLY 0.107 0.054 1 0 "[ .]"
1 27 SER 0.222 0.057 5 0 "[ .]"
1 28 SER 0.085 0.054 1 0 "[ .]"
1 29 SER 0.208 0.097 4 0 "[ .]"
1 30 TRP 1.374 0.121 1 0 "[ .]"
1 31 VAL 0.578 0.106 4 0 "[ .]"
1 32 VAL 2.831 0.340 3 0 "[ .]"
1 33 THR 1.575 0.230 3 0 "[ .]"
1 34 LEU 0.005 0.004 1 0 "[ .]"
1 35 GLY 0.000 0.000 . 0 "[ .]"
1 36 LEU 1.069 0.210 1 0 "[ .]"
1 37 ASN 0.014 0.004 1 0 "[ .]"
1 38 GLY 0.010 0.010 5 0 "[ .]"
1 39 GLY 0.010 0.010 5 0 "[ .]"
1 40 GLN 0.002 0.002 3 0 "[ .]"
1 41 SER 0.008 0.006 3 0 "[ .]"
1 42 VAL 0.010 0.005 2 0 "[ .]"
1 43 GLN 0.011 0.007 3 0 "[ .]"
1 44 SER 0.006 0.006 4 0 "[ .]"
1 45 SER 0.006 0.006 4 0 "[ .]"
1 46 TRP 0.001 0.001 3 0 "[ .]"
1 47 ASN 0.018 0.007 3 0 "[ .]"
1 48 ALA 0.000 0.000 . 0 "[ .]"
1 49 ALA 0.005 0.005 4 0 "[ .]"
1 50 LEU 0.054 0.017 4 0 "[ .]"
1 51 THR 0.004 0.004 4 0 "[ .]"
1 52 GLY 0.000 0.000 . 0 "[ .]"
1 53 SER 0.000 0.000 . 0 "[ .]"
1 54 SER 0.001 0.001 4 0 "[ .]"
1 55 GLY 0.000 0.000 . 0 "[ .]"
1 56 THR 0.000 0.000 . 0 "[ .]"
1 57 VAL 0.956 0.189 1 0 "[ .]"
1 58 THR 0.239 0.059 1 0 "[ .]"
1 59 ALA 0.665 0.121 1 0 "[ .]"
1 60 ARG 0.095 0.041 3 0 "[ .]"
1 61 PRO 0.095 0.041 3 0 "[ .]"
1 62 ASN 0.000 0.000 . 0 "[ .]"
1 63 GLY 0.000 0.000 . 0 "[ .]"
1 64 SER 0.000 0.000 . 0 "[ .]"
1 65 GLY 0.000 0.000 . 0 "[ .]"
1 66 ASN 0.101 0.025 4 0 "[ .]"
1 67 SER 0.059 0.021 5 0 "[ .]"
1 68 PHE 0.143 0.021 5 0 "[ .]"
1 69 GLY 0.000 0.000 . 0 "[ .]"
1 70 VAL 0.020 0.013 1 0 "[ .]"
1 71 THR 0.000 0.000 . 0 "[ .]"
1 72 PHE 0.074 0.012 1 0 "[ .]"
1 73 TYR 0.011 0.007 3 0 "[ .]"
1 74 LYS 0.152 0.065 4 0 "[ .]"
1 75 ASN 0.052 0.028 5 0 "[ .]"
1 76 GLY 0.023 0.013 4 0 "[ .]"
1 77 SER 0.014 0.014 5 0 "[ .]"
1 78 SER 0.060 0.018 1 0 "[ .]"
1 79 ALA 0.094 0.035 5 0 "[ .]"
1 80 THR 0.161 0.061 2 0 "[ .]"
1 81 PRO 0.323 0.078 2 0 "[ .]"
1 82 GLY 0.055 0.021 2 0 "[ .]"
1 83 ALA 0.407 0.079 2 0 "[ .]"
1 84 THR 3.670 0.340 3 0 "[ .]"
1 85 CYS 1.610 0.248 2 0 "[ .]"
1 86 ALA 0.285 0.060 1 0 "[ .]"
1 87 THR 0.459 0.090 1 0 "[ .]"
1 88 GLY 0.737 0.090 1 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 THR HA 1 1 THR MG 4.510 . 4.510 2.136 1.983 2.347 . 0 0 "[ .]" 1
2 1 1 THR HA 1 2 GLY H 4.080 . 4.080 2.782 2.287 3.569 . 0 0 "[ .]" 1
3 1 3 SER H 1 3 SER QB 3.700 . 3.700 2.873 2.521 3.425 . 0 0 "[ .]" 1
4 1 4 CYS HA 1 4 CYS QB 2.500 . 2.500 2.186 2.170 2.207 . 0 0 "[ .]" 1
5 1 3 SER HA 1 4 CYS H 2.500 . 2.500 2.463 2.402 2.510 0.010 2 0 "[ .]" 1
6 1 4 CYS H 1 4 CYS QB 4.970 . 4.970 2.497 2.050 3.154 . 0 0 "[ .]" 1
7 1 4 CYS H 1 85 CYS HB2 5.500 . 5.500 4.487 3.911 4.950 . 0 0 "[ .]" 1
8 1 3 SER QB 1 4 CYS H 2.750 . 2.750 2.507 2.395 2.627 . 0 0 "[ .]" 1
9 1 4 CYS HA 1 5 SER H 2.500 . 2.500 2.398 2.238 2.497 . 0 0 "[ .]" 1
10 1 4 CYS QB 1 5 SER H 3.040 . 3.040 3.010 2.598 3.210 0.170 4 0 "[ .]" 1
11 1 6 VAL HA 1 24 VAL HA 3.040 . 3.040 2.312 2.115 2.653 . 0 0 "[ .]" 1
12 1 6 VAL HA 1 6 VAL QG 3.700 . 3.700 2.183 2.007 2.374 . 0 0 "[ .]" 1
13 1 5 SER HA 1 6 VAL H 2.500 . 2.500 2.322 2.188 2.803 0.303 3 0 "[ .]" 1
14 1 6 VAL H 1 6 VAL QG 3.350 . 3.350 2.289 2.105 2.542 . 0 0 "[ .]" 1
15 1 6 VAL QG 1 85 CYS HB3 2.500 . 2.500 2.595 2.537 2.655 0.155 4 0 "[ .]" 1
16 1 7 SER H 1 23 SER H 4.080 . 4.080 2.716 2.526 2.902 . 0 0 "[ .]" 1
17 1 7 SER H 1 7 SER QB 3.700 . 3.700 2.907 2.587 3.281 . 0 0 "[ .]" 1
18 1 7 SER HA 1 8 ALA H 2.500 . 2.500 2.323 2.244 2.465 . 0 0 "[ .]" 1
19 1 9 VAL H 1 21 THR H 4.080 . 4.080 3.532 3.199 3.693 . 0 0 "[ .]" 1
20 1 9 VAL H 1 20 VAL QG 3.700 . 3.700 3.053 2.614 3.289 . 0 0 "[ .]" 1
21 1 9 VAL HA 1 9 VAL MG2 2.500 . 2.500 2.565 2.543 2.646 0.146 1 0 "[ .]" 1
22 1 9 VAL HA 1 9 VAL MG1 3.040 . 3.040 2.079 1.997 2.170 . 0 0 "[ .]" 1
23 1 10 ARG QB 1 10 ARG HE 4.510 . 4.510 3.460 3.007 3.835 . 0 0 "[ .]" 1
24 1 10 ARG QD 1 10 ARG HE 2.750 . 2.750 2.332 2.235 2.463 . 0 0 "[ .]" 1
25 1 10 ARG HE 1 10 ARG QG 5.500 . 5.500 2.743 2.282 3.370 . 0 0 "[ .]" 1
26 1 9 VAL HA 1 10 ARG H 2.500 . 2.500 2.412 2.362 2.463 . 0 0 "[ .]" 1
27 1 10 ARG H 1 10 ARG QB 3.700 . 3.700 2.271 2.196 2.371 . 0 0 "[ .]" 1
28 1 10 ARG HA 1 10 ARG QB 4.080 . 4.080 2.398 2.190 2.496 . 0 0 "[ .]" 1
29 1 10 ARG QB 1 10 ARG QD 4.510 . 4.510 2.006 1.891 2.176 0.009 4 0 "[ .]" 1
30 1 10 ARG HA 1 10 ARG QG 4.510 . 4.510 2.360 2.031 3.233 . 0 0 "[ .]" 1
31 1 10 ARG HA 1 11 GLY H 2.500 . 2.500 2.483 2.309 2.532 0.032 5 0 "[ .]" 1
32 1 12 GLU HA 1 12 GLU HB3 2.750 . 2.750 2.619 2.568 2.669 . 0 0 "[ .]" 1
33 1 12 GLU HA 1 12 GLU QG 3.700 . 3.700 2.163 2.067 2.226 . 0 0 "[ .]" 1
34 1 12 GLU H 1 12 GLU HB2 3.040 . 3.040 2.372 2.301 2.484 . 0 0 "[ .]" 1
35 1 12 GLU H 1 12 GLU QG 4.970 . 4.970 2.624 2.456 2.924 . 0 0 "[ .]" 1
36 1 11 GLY QA 1 12 GLU H 2.500 . 2.500 2.270 2.217 2.313 . 0 0 "[ .]" 1
37 1 12 GLU H 1 19 ASN HB3 4.080 . 4.080 3.531 2.904 4.063 . 0 0 "[ .]" 1
38 1 12 GLU HA 1 13 GLU H 2.500 . 2.500 2.367 2.193 2.492 . 0 0 "[ .]" 1
39 1 13 GLU HA 1 13 GLU QB 5.500 . 5.500 2.229 2.199 2.294 . 0 0 "[ .]" 1
40 1 14 TRP HA 1 14 TRP HD1 4.080 . 4.080 2.964 2.796 3.221 . 0 0 "[ .]" 1
41 1 14 TRP HB3 1 14 TRP HD1 3.040 . 3.040 2.685 2.608 2.748 . 0 0 "[ .]" 1
42 1 14 TRP HH2 1 19 ASN QD 3.700 . 3.700 2.511 1.996 3.110 . 0 0 "[ .]" 1
43 1 14 TRP H 1 14 TRP HE3 3.700 . 3.700 2.939 2.043 3.271 . 0 0 "[ .]" 1
44 1 13 GLU HA 1 14 TRP HE3 4.080 . 4.080 3.218 2.932 3.585 . 0 0 "[ .]" 1
45 1 14 TRP HE3 1 18 PHE HA 3.040 . 3.040 3.021 2.881 3.209 0.169 2 0 "[ .]" 1
46 1 14 TRP HZ3 1 18 PHE HA 4.510 . 4.510 4.061 3.879 4.227 . 0 0 "[ .]" 1
47 1 14 TRP HZ3 1 71 THR MG 4.510 . 4.510 2.395 1.900 2.935 . 0 0 "[ .]" 1
48 1 15 ALA H 1 16 ASP H 4.510 . 4.510 2.583 2.511 2.679 . 0 0 "[ .]" 1
49 1 15 ALA H 1 15 ALA MB 2.500 . 2.500 2.439 2.082 2.545 0.045 5 0 "[ .]" 1
50 1 14 TRP HB3 1 15 ALA H 4.970 . 4.970 2.349 2.201 2.483 . 0 0 "[ .]" 1
51 1 16 ASP HA 1 16 ASP QB 3.040 . 3.040 2.311 2.202 2.462 . 0 0 "[ .]" 1
52 1 16 ASP H 1 17 ARG H 3.040 . 3.040 2.343 2.005 2.451 . 0 0 "[ .]" 1
53 1 15 ALA MB 1 16 ASP H 3.350 . 3.350 2.299 2.087 2.925 . 0 0 "[ .]" 1
54 1 16 ASP H 1 16 ASP QB 4.080 . 4.080 2.549 2.244 2.715 . 0 0 "[ .]" 1
55 1 17 ARG HA 1 73 TYR HA 3.350 . 3.350 2.804 2.408 3.178 . 0 0 "[ .]" 1
56 1 17 ARG HA 1 71 THR MG 5.500 . 5.500 4.050 3.537 4.444 . 0 0 "[ .]" 1
57 1 16 ASP HA 1 17 ARG H 4.510 . 4.510 3.430 3.360 3.537 . 0 0 "[ .]" 1
58 1 13 GLU HA 1 18 PHE HA 3.040 . 3.040 2.249 1.869 2.609 0.031 2 0 "[ .]" 1
59 1 13 GLU QB 1 18 PHE HA 5.500 . 5.500 2.029 1.896 2.259 0.004 5 0 "[ .]" 1
60 1 18 PHE HA 1 18 PHE QB 2.500 . 2.500 2.267 2.197 2.537 0.037 2 0 "[ .]" 1
61 1 17 ARG HA 1 18 PHE H 2.500 . 2.500 2.333 2.274 2.432 . 0 0 "[ .]" 1
62 1 18 PHE H 1 73 TYR HA 5.500 . 5.500 4.076 3.692 4.409 . 0 0 "[ .]" 1
63 1 18 PHE H 1 18 PHE QB 5.500 . 5.500 2.858 2.453 3.060 . 0 0 "[ .]" 1
64 1 18 PHE H 1 18 PHE QD 3.700 . 3.700 2.725 1.891 3.855 0.155 2 0 "[ .]" 1
65 1 18 PHE HA 1 18 PHE QD 4.970 . 4.970 3.522 2.829 3.708 . 0 0 "[ .]" 1
66 1 17 ARG HA 1 18 PHE QD 4.510 . 4.510 3.582 3.046 4.242 . 0 0 "[ .]" 1
67 1 18 PHE QD 1 20 VAL MG2 2.750 . 2.750 2.243 1.821 2.505 0.079 2 0 "[ .]" 1
68 1 18 PHE QE 1 81 PRO QD 3.040 . 3.040 2.096 1.876 2.719 0.024 2 0 "[ .]" 1
69 1 18 PHE QE 1 20 VAL MG1 5.500 . 5.500 4.153 3.610 4.643 . 0 0 "[ .]" 1
70 1 18 PHE QE 1 20 VAL MG2 2.500 . 2.500 2.301 2.091 2.549 0.049 2 0 "[ .]" 1
71 1 18 PHE HZ 1 81 PRO QD 2.750 . 2.750 2.156 1.899 2.828 0.078 2 0 "[ .]" 1
72 1 19 ASN HA 1 71 THR HA 3.040 . 3.040 2.315 2.110 2.581 . 0 0 "[ .]" 1
73 1 19 ASN HA 1 71 THR MG 5.500 . 5.500 3.644 3.172 4.043 . 0 0 "[ .]" 1
74 1 18 PHE HA 1 19 ASN H 2.500 . 2.500 2.357 2.324 2.411 . 0 0 "[ .]" 1
75 1 18 PHE QB 1 19 ASN H 2.750 . 2.750 2.723 2.610 2.765 0.015 2 0 "[ .]" 1
76 1 19 ASN H 1 19 ASN HB3 3.700 . 3.700 2.996 2.906 3.235 . 0 0 "[ .]" 1
77 1 19 ASN HB3 1 19 ASN QD 3.350 . 3.350 2.988 2.553 3.382 0.032 2 0 "[ .]" 1
78 1 19 ASN HA 1 20 VAL H 2.500 . 2.500 2.410 2.198 2.520 0.020 3 0 "[ .]" 1
79 1 20 VAL H 1 20 VAL HB 4.080 . 4.080 2.941 2.764 3.086 . 0 0 "[ .]" 1
80 1 20 VAL H 1 70 VAL H 4.080 . 4.080 3.095 2.778 3.771 . 0 0 "[ .]" 1
81 1 20 VAL H 1 20 VAL MG1 5.500 . 5.500 3.921 3.789 4.027 . 0 0 "[ .]" 1
82 1 20 VAL H 1 20 VAL QG 4.080 . 4.080 2.266 1.889 2.600 0.011 2 0 "[ .]" 1
83 1 10 ARG HA 1 20 VAL MG1 3.700 . 3.700 2.559 1.936 2.877 . 0 0 "[ .]" 1
84 1 10 ARG HA 1 20 VAL MG2 3.700 . 3.700 3.741 3.704 3.759 0.059 4 0 "[ .]" 1
85 1 20 VAL HA 1 20 VAL MG1 2.750 . 2.750 2.218 2.016 2.280 . 0 0 "[ .]" 1
86 1 20 VAL HA 1 20 VAL MG2 3.350 . 3.350 2.583 2.521 2.642 . 0 0 "[ .]" 1
87 1 21 THR H 1 21 THR HB 3.350 . 3.350 2.615 2.562 2.759 . 0 0 "[ .]" 1
88 1 20 VAL HA 1 21 THR H 2.500 . 2.500 2.340 2.282 2.379 . 0 0 "[ .]" 1
89 1 21 THR H 1 21 THR MG 5.500 . 5.500 3.840 3.806 3.916 . 0 0 "[ .]" 1
90 1 20 VAL MG1 1 21 THR H 3.040 . 3.040 1.960 1.864 2.277 0.036 4 0 "[ .]" 1
91 1 20 VAL MG2 1 21 THR H 4.970 . 4.970 4.071 4.035 4.140 . 0 0 "[ .]" 1
92 1 22 TYR HH 1 72 PHE HZ 4.510 . 4.510 4.311 3.913 4.515 0.005 2 0 "[ .]" 1
93 1 22 TYR HH 1 81 PRO HA 5.500 . 5.500 5.115 4.662 5.501 0.001 3 0 "[ .]" 1
94 1 8 ALA MB 1 22 TYR HH 3.700 . 3.700 3.435 3.116 3.711 0.011 2 0 "[ .]" 1
95 1 22 TYR HH 1 72 PHE QE 4.080 . 4.080 3.547 3.207 3.859 . 0 0 "[ .]" 1
96 1 22 TYR HH 1 34 LEU QD 5.500 . 5.500 4.253 3.715 5.460 . 0 0 "[ .]" 1
97 1 22 TYR HH 1 81 PRO QD 3.350 . 3.350 3.346 3.281 3.381 0.031 2 0 "[ .]" 1
98 1 22 TYR HH 1 81 PRO QG 2.500 . 2.500 2.356 1.899 2.504 0.004 1 0 "[ .]" 1
99 1 22 TYR H 1 22 TYR HB2 3.700 . 3.700 2.546 2.441 2.698 . 0 0 "[ .]" 1
100 1 22 TYR H 1 22 TYR QD 4.080 . 4.080 2.408 2.218 2.694 . 0 0 "[ .]" 1
101 1 21 THR MG 1 22 TYR H 3.350 . 3.350 3.095 2.680 3.307 . 0 0 "[ .]" 1
102 1 8 ALA HA 1 22 TYR QD 4.510 . 4.510 2.202 1.880 2.787 0.020 2 0 "[ .]" 1
103 1 8 ALA MB 1 22 TYR QD 2.500 . 2.500 2.364 1.929 2.511 0.011 5 0 "[ .]" 1
104 1 8 ALA MB 1 22 TYR QE 2.750 . 2.750 1.930 1.894 1.978 0.006 3 0 "[ .]" 1
105 1 23 SER HA 1 23 SER QB 3.700 . 3.700 2.379 2.253 2.475 . 0 0 "[ .]" 1
106 1 22 TYR HA 1 23 SER H 2.500 . 2.500 2.250 2.196 2.317 . 0 0 "[ .]" 1
107 1 23 SER H 1 23 SER QB 3.700 . 3.700 2.585 2.374 2.846 . 0 0 "[ .]" 1
108 1 22 TYR HB3 1 23 SER H 4.970 . 4.970 3.124 2.856 3.437 . 0 0 "[ .]" 1
109 1 6 VAL QG 1 23 SER H 4.970 . 4.970 3.773 2.413 4.558 . 0 0 "[ .]" 1
110 1 24 VAL H 1 67 SER HA 4.970 . 4.970 3.280 3.027 3.583 . 0 0 "[ .]" 1
111 1 24 VAL H 1 24 VAL HB 3.040 . 3.040 2.422 2.287 2.594 . 0 0 "[ .]" 1
112 1 24 VAL H 1 24 VAL MG2 3.040 . 3.040 3.027 2.813 3.106 0.066 5 0 "[ .]" 1
113 1 24 VAL H 1 24 VAL MG1 5.500 . 5.500 3.707 3.621 3.814 . 0 0 "[ .]" 1
114 1 23 SER HA 1 24 VAL MG2 4.510 . 4.510 4.037 3.801 4.243 . 0 0 "[ .]" 1
115 1 23 SER HA 1 24 VAL MG1 5.500 . 5.500 5.430 5.397 5.456 . 0 0 "[ .]" 1
116 1 6 VAL HA 1 24 VAL MG1 4.510 . 4.510 3.997 3.623 4.469 . 0 0 "[ .]" 1
117 1 6 VAL HA 1 24 VAL MG2 4.510 . 4.510 2.763 2.050 3.747 . 0 0 "[ .]" 1
118 1 6 VAL HB 1 24 VAL MG2 3.700 . 3.700 3.280 1.895 3.818 0.118 4 0 "[ .]" 1
119 1 6 VAL HB 1 24 VAL MG1 5.500 . 5.500 4.912 2.836 5.525 0.025 5 0 "[ .]" 1
120 1 24 VAL HA 1 24 VAL MG1 3.040 . 3.040 2.579 2.463 2.670 . 0 0 "[ .]" 1
121 1 24 VAL HA 1 24 VAL MG2 3.040 . 3.040 2.112 2.078 2.153 . 0 0 "[ .]" 1
122 1 6 VAL QG 1 24 VAL MG2 2.500 . 2.500 1.908 1.752 2.183 0.148 4 0 "[ .]" 1
123 1 6 VAL QG 1 24 VAL MG1 3.350 . 3.350 3.094 2.721 3.464 0.114 1 0 "[ .]" 1
124 1 5 SER H 1 25 SER H 3.700 . 3.700 3.703 3.568 3.746 0.046 5 0 "[ .]" 1
125 1 6 VAL HA 1 25 SER H 4.510 . 4.510 3.870 3.699 4.061 . 0 0 "[ .]" 1
126 1 24 VAL HA 1 25 SER H 2.500 . 2.500 2.359 2.264 2.409 . 0 0 "[ .]" 1
127 1 25 SER H 1 25 SER QB 4.080 . 4.080 2.802 2.359 3.185 . 0 0 "[ .]" 1
128 1 6 VAL QG 1 25 SER H 4.510 . 4.510 3.856 3.089 4.480 . 0 0 "[ .]" 1
129 1 24 VAL MG2 1 25 SER H 5.500 . 5.500 3.567 3.405 3.699 . 0 0 "[ .]" 1
130 1 24 VAL MG1 1 25 SER H 3.350 . 3.350 2.107 1.921 2.484 . 0 0 "[ .]" 1
131 1 25 SER HA 1 26 GLY H 4.080 . 4.080 2.808 2.562 3.495 . 0 0 "[ .]" 1
132 1 27 SER HA 1 27 SER QB 4.970 . 4.970 2.340 2.177 2.532 . 0 0 "[ .]" 1
133 1 26 GLY QA 1 27 SER H 4.510 . 4.510 2.728 2.444 2.856 . 0 0 "[ .]" 1
134 1 27 SER H 1 27 SER QB 3.350 . 3.350 2.781 2.179 3.141 . 0 0 "[ .]" 1
135 1 24 VAL MG2 1 27 SER H 4.080 . 4.080 4.117 4.080 4.137 0.057 5 0 "[ .]" 1
136 1 28 SER HA 1 28 SER QB 2.750 . 2.750 2.378 2.173 2.547 . 0 0 "[ .]" 1
137 1 26 GLY H 1 28 SER H 5.500 . 5.500 4.732 3.039 5.554 0.054 1 0 "[ .]" 1
138 1 28 SER H 1 29 SER H 5.500 . 5.500 3.415 2.625 4.237 . 0 0 "[ .]" 1
139 1 29 SER HA 1 30 TRP H 2.500 . 2.500 2.349 2.196 2.534 0.034 4 0 "[ .]" 1
140 1 29 SER QB 1 30 TRP H 4.510 . 4.510 3.826 3.706 4.057 . 0 0 "[ .]" 1
141 1 30 TRP H 1 30 TRP QB 4.510 . 4.510 2.265 2.165 2.644 . 0 0 "[ .]" 1
142 1 30 TRP HE1 1 66 ASN HA 2.750 . 2.750 2.575 1.964 2.775 0.025 4 0 "[ .]" 1
143 1 24 VAL HB 1 30 TRP HE1 4.970 . 4.970 4.059 3.623 4.358 . 0 0 "[ .]" 1
144 1 30 TRP HE1 1 59 ALA MB 4.510 . 4.510 4.606 4.545 4.631 0.121 1 0 "[ .]" 1
145 1 30 TRP HE1 1 66 ASN HB3 4.970 . 4.970 4.705 4.163 4.988 0.018 1 0 "[ .]" 1
146 1 30 TRP QB 1 30 TRP HE3 3.350 . 3.350 2.703 2.589 2.813 . 0 0 "[ .]" 1
147 1 24 VAL MG1 1 30 TRP HE1 3.700 . 3.700 3.753 3.711 3.770 0.070 2 0 "[ .]" 1
148 1 30 TRP HH2 1 59 ALA MB 4.970 . 4.970 3.702 2.472 4.067 . 0 0 "[ .]" 1
149 1 30 TRP HZ3 1 59 ALA MB 2.750 . 2.750 2.571 2.018 2.777 0.027 5 0 "[ .]" 1
150 1 30 TRP HA 1 31 VAL H 2.500 . 2.500 2.140 2.118 2.151 . 0 0 "[ .]" 1
151 1 31 VAL H 1 31 VAL QG 4.510 . 4.510 2.483 1.861 2.909 0.039 4 0 "[ .]" 1
152 1 32 VAL HA 1 32 VAL QG 3.700 . 3.700 2.182 1.954 2.317 . 0 0 "[ .]" 1
153 1 30 TRP HZ3 1 32 VAL HB 5.500 . 5.500 2.541 1.888 3.059 0.012 4 0 "[ .]" 1
154 1 32 VAL H 1 59 ALA H 4.080 . 4.080 2.993 2.781 3.093 . 0 0 "[ .]" 1
155 1 32 VAL H 1 58 THR HA 5.500 . 5.500 4.466 4.345 4.611 . 0 0 "[ .]" 1
156 1 31 VAL HA 1 32 VAL H 3.350 . 3.350 2.806 2.262 2.953 . 0 0 "[ .]" 1
157 1 32 VAL H 1 59 ALA MB 4.970 . 4.970 2.793 1.874 3.210 0.026 4 0 "[ .]" 1
158 1 30 TRP HE3 1 32 VAL H 3.700 . 3.700 2.466 2.247 2.573 . 0 0 "[ .]" 1
159 1 30 TRP HZ3 1 32 VAL H 5.500 . 5.500 3.689 2.891 3.955 . 0 0 "[ .]" 1
160 1 30 TRP HZ3 1 32 VAL QG 3.350 . 3.350 1.931 1.856 2.188 0.044 1 0 "[ .]" 1
161 1 33 THR H 1 33 THR HB 4.080 . 4.080 3.109 2.526 3.522 . 0 0 "[ .]" 1
162 1 33 THR H 1 84 THR H 3.700 . 3.700 2.963 2.831 3.200 . 0 0 "[ .]" 1
163 1 34 LEU HA 1 34 LEU QD 4.080 . 4.080 2.663 1.899 2.910 0.001 1 0 "[ .]" 1
164 1 34 LEU H 1 34 LEU HG 4.080 . 4.080 3.673 3.297 4.032 . 0 0 "[ .]" 1
165 1 33 THR HA 1 34 LEU H 3.040 . 3.040 2.236 2.183 2.389 . 0 0 "[ .]" 1
166 1 34 LEU H 1 58 THR HA 4.970 . 4.970 3.605 3.131 4.029 . 0 0 "[ .]" 1
167 1 34 LEU H 1 57 VAL H 4.080 . 4.080 2.712 2.370 2.946 . 0 0 "[ .]" 1
168 1 34 LEU H 1 34 LEU QB 3.350 . 3.350 2.250 2.175 2.414 . 0 0 "[ .]" 1
169 1 34 LEU H 1 34 LEU QD 4.510 . 4.510 2.467 1.942 2.849 . 0 0 "[ .]" 1
170 1 33 THR MG 1 34 LEU H 3.700 . 3.700 3.153 2.766 3.605 . 0 0 "[ .]" 1
171 1 35 GLY H 1 83 ALA HA 4.510 . 4.510 3.952 3.625 4.099 . 0 0 "[ .]" 1
172 1 36 LEU HA 1 36 LEU QD 3.040 . 3.040 2.053 1.902 2.187 . 0 0 "[ .]" 1
173 1 36 LEU H 1 56 THR HA 4.510 . 4.510 4.261 4.083 4.489 . 0 0 "[ .]" 1
174 1 35 GLY QA 1 36 LEU H 2.500 . 2.500 2.350 2.295 2.390 . 0 0 "[ .]" 1
175 1 36 LEU H 1 36 LEU QD 3.040 . 3.040 2.195 1.940 2.610 . 0 0 "[ .]" 1
176 1 37 ASN H 1 37 ASN HB2 4.080 . 4.080 2.636 2.434 2.889 . 0 0 "[ .]" 1
177 1 37 ASN H 1 37 ASN QD 4.080 . 4.080 3.550 2.785 4.082 0.002 5 0 "[ .]" 1
178 1 37 ASN QD 1 79 ALA MB 3.040 . 3.040 2.639 1.988 3.044 0.004 5 0 "[ .]" 1
179 1 37 ASN HB2 1 37 ASN QD 3.040 . 3.040 2.389 2.243 2.743 . 0 0 "[ .]" 1
180 1 36 LEU HA 1 37 ASN QD 5.500 . 5.500 4.664 3.911 5.336 . 0 0 "[ .]" 1
181 1 37 ASN HA 1 38 GLY H 3.040 . 3.040 2.609 2.190 2.973 . 0 0 "[ .]" 1
182 1 39 GLY H 1 40 GLN H 4.080 . 4.080 2.483 2.121 2.906 . 0 0 "[ .]" 1
183 1 39 GLY QA 1 40 GLN H 4.510 . 4.510 2.714 2.495 2.884 . 0 0 "[ .]" 1
184 1 40 GLN H 1 40 GLN HB2 3.040 . 3.040 2.577 2.264 2.760 . 0 0 "[ .]" 1
185 1 40 GLN H 1 40 GLN QG 2.750 . 2.750 2.174 1.898 2.665 0.002 3 0 "[ .]" 1
186 1 40 GLN HA 1 40 GLN QE 4.970 . 4.970 4.389 4.079 4.651 . 0 0 "[ .]" 1
187 1 40 GLN QE 1 40 GLN QG 3.350 . 3.350 2.488 2.251 2.742 . 0 0 "[ .]" 1
188 1 41 SER HA 1 54 SER HA 3.350 . 3.350 3.062 2.897 3.337 . 0 0 "[ .]" 1
189 1 41 SER HA 1 41 SER QB 2.500 . 2.500 2.221 2.171 2.297 . 0 0 "[ .]" 1
190 1 41 SER H 1 41 SER QB 5.500 . 5.500 3.059 2.816 3.250 . 0 0 "[ .]" 1
191 1 41 SER H 1 73 TYR HB2 4.510 . 4.510 2.816 2.393 3.387 . 0 0 "[ .]" 1
192 1 40 GLN HA 1 41 SER H 2.500 . 2.500 2.379 2.218 2.500 0.000 1 0 "[ .]" 1
193 1 41 SER HA 1 42 VAL H 2.500 . 2.500 2.380 2.297 2.491 . 0 0 "[ .]" 1
194 1 42 VAL H 1 42 VAL HB 2.750 . 2.750 2.455 2.382 2.514 . 0 0 "[ .]" 1
195 1 41 SER QB 1 42 VAL H 3.040 . 3.040 2.681 2.489 2.845 . 0 0 "[ .]" 1
196 1 42 VAL H 1 42 VAL MG1 4.080 . 4.080 3.773 3.748 3.810 . 0 0 "[ .]" 1
197 1 42 VAL H 1 42 VAL MG2 2.500 . 2.500 2.408 2.255 2.498 . 0 0 "[ .]" 1
198 1 42 VAL HA 1 42 VAL MG1 2.500 . 2.500 2.349 2.262 2.438 . 0 0 "[ .]" 1
199 1 42 VAL HA 1 42 VAL MG2 2.500 . 2.500 2.306 2.235 2.424 . 0 0 "[ .]" 1
200 1 43 GLN HA 1 43 GLN QG 4.080 . 4.080 2.344 2.183 2.495 . 0 0 "[ .]" 1
201 1 43 GLN H 1 72 PHE HA 4.080 . 4.080 3.558 3.130 3.988 . 0 0 "[ .]" 1
202 1 43 GLN H 1 44 SER H 3.040 . 3.040 2.282 2.125 2.506 . 0 0 "[ .]" 1
203 1 42 VAL HA 1 43 GLN H 2.500 . 2.500 2.213 2.190 2.248 . 0 0 "[ .]" 1
204 1 43 GLN H 1 43 GLN HB3 3.700 . 3.700 2.533 2.413 2.639 . 0 0 "[ .]" 1
205 1 42 VAL MG1 1 43 GLN H 3.700 . 3.700 2.586 2.335 2.796 . 0 0 "[ .]" 1
206 1 43 GLN H 1 70 VAL QG 5.500 . 5.500 3.688 3.462 3.904 . 0 0 "[ .]" 1
207 1 43 GLN QE 1 43 GLN QG 3.700 . 3.700 2.293 2.184 2.500 . 0 0 "[ .]" 1
208 1 43 GLN HA 1 44 SER H 4.970 . 4.970 3.554 3.501 3.582 . 0 0 "[ .]" 1
209 1 43 GLN HB3 1 44 SER H 3.350 . 3.350 2.590 2.342 2.894 . 0 0 "[ .]" 1
210 1 44 SER H 1 44 SER QB 3.700 . 3.700 3.126 2.847 3.410 . 0 0 "[ .]" 1
211 1 44 SER HA 1 45 SER H 2.500 . 2.500 2.410 2.320 2.496 . 0 0 "[ .]" 1
212 1 44 SER QB 1 45 SER H 2.750 . 2.750 2.640 2.460 2.756 0.006 4 0 "[ .]" 1
213 1 46 TRP HB2 1 46 TRP HD1 3.350 . 3.350 2.645 2.560 2.712 . 0 0 "[ .]" 1
214 1 46 TRP HD1 1 47 ASN QB 3.700 . 3.700 2.155 1.910 2.709 . 0 0 "[ .]" 1
215 1 46 TRP H 1 69 GLY H 4.510 . 4.510 2.855 2.776 2.895 . 0 0 "[ .]" 1
216 1 45 SER HA 1 46 TRP H 2.500 . 2.500 2.400 2.316 2.457 . 0 0 "[ .]" 1
217 1 45 SER QB 1 46 TRP H 3.040 . 3.040 2.650 2.456 2.768 . 0 0 "[ .]" 1
218 1 46 TRP H 1 46 TRP HE3 4.080 . 4.080 3.004 2.384 3.718 . 0 0 "[ .]" 1
219 1 46 TRP HE1 1 69 GLY QA 4.970 . 4.970 3.929 2.947 4.699 . 0 0 "[ .]" 1
220 1 46 TRP HZ2 1 69 GLY QA 4.080 . 4.080 2.780 2.551 3.168 . 0 0 "[ .]" 1
221 1 47 ASN H 1 48 ALA H 3.700 . 3.700 2.468 2.458 2.491 . 0 0 "[ .]" 1
222 1 47 ASN H 1 47 ASN HA 2.500 . 2.500 2.360 2.358 2.361 . 0 0 "[ .]" 1
223 1 47 ASN HA 1 48 ALA H 4.510 . 4.510 3.079 2.971 3.168 . 0 0 "[ .]" 1
224 1 48 ALA H 1 48 ALA MB 3.350 . 3.350 2.984 2.976 2.992 . 0 0 "[ .]" 1
225 1 48 ALA HA 1 49 ALA H 2.750 . 2.750 2.413 2.284 2.536 . 0 0 "[ .]" 1
226 1 49 ALA H 1 60 ARG H 3.700 . 3.700 3.363 3.103 3.678 . 0 0 "[ .]" 1
227 1 48 ALA MB 1 49 ALA H 3.040 . 3.040 2.555 2.315 2.897 . 0 0 "[ .]" 1
228 1 49 ALA H 1 49 ALA MB 3.350 . 3.350 2.343 2.108 2.507 . 0 0 "[ .]" 1
229 1 50 LEU HA 1 59 ALA HA 3.040 . 3.040 2.630 2.336 3.001 . 0 0 "[ .]" 1
230 1 50 LEU HA 1 50 LEU QD 4.510 . 4.510 2.371 1.883 3.342 0.017 4 0 "[ .]" 1
231 1 50 LEU H 1 50 LEU QD 4.510 . 4.510 2.840 2.103 3.506 . 0 0 "[ .]" 1
232 1 51 THR H 1 59 ALA HA 5.500 . 5.500 3.914 3.492 4.417 . 0 0 "[ .]" 1
233 1 50 LEU HA 1 51 THR H 2.500 . 2.500 2.411 2.344 2.504 0.004 4 0 "[ .]" 1
234 1 51 THR H 1 58 THR H 4.510 . 4.510 2.767 2.085 3.407 . 0 0 "[ .]" 1
235 1 51 THR H 1 51 THR HB 3.700 . 3.700 2.794 2.659 2.903 . 0 0 "[ .]" 1
236 1 51 THR H 1 51 THR MG 5.500 . 5.500 3.916 3.877 3.955 . 0 0 "[ .]" 1
237 1 51 THR H 1 57 VAL MG1 4.510 . 4.510 2.298 1.989 2.623 . 0 0 "[ .]" 1
238 1 51 THR HA 1 51 THR MG 2.750 . 2.750 2.235 2.077 2.398 . 0 0 "[ .]" 1
239 1 51 THR HA 1 52 GLY H 2.500 . 2.500 2.270 2.191 2.453 . 0 0 "[ .]" 1
240 1 51 THR MG 1 52 GLY H 3.700 . 3.700 3.220 2.721 3.658 . 0 0 "[ .]" 1
241 1 53 SER H 1 54 SER H 3.350 . 3.350 2.078 1.900 2.557 . 0 0 "[ .]" 1
242 1 53 SER QB 1 54 SER H 5.500 . 5.500 3.809 3.725 4.044 . 0 0 "[ .]" 1
243 1 54 SER H 1 54 SER QB 4.510 . 4.510 3.286 2.933 3.532 . 0 0 "[ .]" 1
244 1 54 SER HA 1 55 GLY H 2.750 . 2.750 2.238 2.190 2.313 . 0 0 "[ .]" 1
245 1 55 GLY H 1 55 GLY QA 2.500 . 2.500 2.324 2.237 2.382 . 0 0 "[ .]" 1
246 1 36 LEU QD 1 55 GLY H 4.080 . 4.080 2.527 2.292 2.712 . 0 0 "[ .]" 1
247 1 56 THR H 1 56 THR HB 2.750 . 2.750 2.581 2.445 2.743 . 0 0 "[ .]" 1
248 1 55 GLY QA 1 56 THR H 2.500 . 2.500 2.204 2.157 2.298 . 0 0 "[ .]" 1
249 1 56 THR H 1 56 THR MG 4.970 . 4.970 3.801 3.773 3.852 . 0 0 "[ .]" 1
250 1 56 THR HA 1 56 THR MG 2.500 . 2.500 2.344 2.257 2.392 . 0 0 "[ .]" 1
251 1 56 THR HA 1 57 VAL H 2.500 . 2.500 2.225 2.217 2.241 . 0 0 "[ .]" 1
252 1 57 VAL H 1 57 VAL HB 3.350 . 3.350 2.265 2.252 2.283 . 0 0 "[ .]" 1
253 1 57 VAL HA 1 57 VAL MG1 3.040 . 3.040 2.687 2.675 2.697 . 0 0 "[ .]" 1
254 1 33 THR HA 1 58 THR HA 3.700 . 3.700 2.838 2.692 3.096 . 0 0 "[ .]" 1
255 1 58 THR HA 1 58 THR MG 3.040 . 3.040 2.215 2.149 2.317 . 0 0 "[ .]" 1
256 1 57 VAL MG1 1 58 THR HA 4.510 . 4.510 3.422 3.128 3.744 . 0 0 "[ .]" 1
257 1 57 VAL HA 1 58 THR H 2.500 . 2.500 2.344 2.203 2.464 . 0 0 "[ .]" 1
258 1 58 THR H 1 58 THR MG 4.510 . 4.510 3.889 3.790 3.977 . 0 0 "[ .]" 1
259 1 57 VAL MG2 1 58 THR H 4.970 . 4.970 3.512 3.276 3.836 . 0 0 "[ .]" 1
260 1 57 VAL MG1 1 58 THR H 3.350 . 3.350 2.430 1.885 3.238 0.015 5 0 "[ .]" 1
261 1 58 THR HA 1 59 ALA H 2.500 . 2.500 2.256 2.238 2.293 . 0 0 "[ .]" 1
262 1 58 THR HB 1 59 ALA H 4.510 . 4.510 3.827 3.637 3.971 . 0 0 "[ .]" 1
263 1 59 ALA H 1 59 ALA MB 3.040 . 3.040 2.155 2.110 2.292 . 0 0 "[ .]" 1
264 1 58 THR MG 1 59 ALA H 4.080 . 4.080 2.259 2.100 2.403 . 0 0 "[ .]" 1
265 1 59 ALA HA 1 60 ARG H 2.500 . 2.500 2.348 2.225 2.472 . 0 0 "[ .]" 1
266 1 50 LEU HA 1 60 ARG H 4.510 . 4.510 3.405 2.939 3.775 . 0 0 "[ .]" 1
267 1 59 ALA MB 1 60 ARG H 4.080 . 4.080 2.728 2.501 3.045 . 0 0 "[ .]" 1
268 1 60 ARG H 1 60 ARG QB 3.700 . 3.700 2.634 2.470 2.849 . 0 0 "[ .]" 1
269 1 60 ARG H 1 60 ARG QG 4.970 . 4.970 3.813 2.867 4.274 . 0 0 "[ .]" 1
270 1 60 ARG HA 1 60 ARG QG 4.510 . 4.510 2.154 2.002 2.373 . 0 0 "[ .]" 1
271 1 60 ARG HA 1 61 PRO QD 3.350 . 3.350 1.897 1.859 1.978 0.041 3 0 "[ .]" 1
272 1 62 ASN H 1 63 GLY H 4.080 . 4.080 2.103 1.964 2.268 . 0 0 "[ .]" 1
273 1 61 PRO HA 1 62 ASN H 2.750 . 2.750 2.266 2.220 2.348 . 0 0 "[ .]" 1
274 1 62 ASN H 1 64 SER H 5.500 . 5.500 3.795 2.925 4.316 . 0 0 "[ .]" 1
275 1 62 ASN H 1 62 ASN QB 5.500 . 5.500 2.860 2.568 3.067 . 0 0 "[ .]" 1
276 1 62 ASN HA 1 62 ASN QB 2.500 . 2.500 2.253 2.197 2.357 . 0 0 "[ .]" 1
277 1 62 ASN QB 1 62 ASN QD 2.500 . 2.500 2.283 2.188 2.466 . 0 0 "[ .]" 1
278 1 62 ASN HA 1 63 GLY H 4.510 . 4.510 3.184 2.935 3.428 . 0 0 "[ .]" 1
279 1 63 GLY H 1 64 SER H 3.700 . 3.700 2.704 1.905 3.531 . 0 0 "[ .]" 1
280 1 64 SER H 1 65 GLY H 4.080 . 4.080 2.967 1.923 3.895 . 0 0 "[ .]" 1
281 1 66 ASN H 1 67 SER H 3.350 . 3.350 2.147 1.927 2.327 . 0 0 "[ .]" 1
282 1 66 ASN H 1 66 ASN QB 3.040 . 3.040 2.503 2.399 2.564 . 0 0 "[ .]" 1
283 1 66 ASN HA 1 66 ASN QB 3.350 . 3.350 2.368 2.329 2.423 . 0 0 "[ .]" 1
284 1 66 ASN QB 1 66 ASN QD 2.750 . 2.750 2.372 2.182 2.632 . 0 0 "[ .]" 1
285 1 24 VAL MG2 1 66 ASN QD 4.970 . 4.970 4.199 3.765 4.683 . 0 0 "[ .]" 1
286 1 24 VAL MG1 1 66 ASN QD 2.500 . 2.500 2.324 1.899 2.514 0.014 4 0 "[ .]" 1
287 1 23 SER HA 1 67 SER HA 3.350 . 3.350 2.412 1.912 2.791 . 0 0 "[ .]" 1
288 1 67 SER HA 1 67 SER QB 3.350 . 3.350 2.356 2.198 2.478 . 0 0 "[ .]" 1
289 1 66 ASN HA 1 67 SER H 4.510 . 4.510 3.449 3.303 3.562 . 0 0 "[ .]" 1
290 1 67 SER H 1 68 PHE QD 4.970 . 4.970 4.710 4.135 4.991 0.021 5 0 "[ .]" 1
291 1 67 SER H 1 67 SER QB 3.700 . 3.700 2.501 2.394 2.572 . 0 0 "[ .]" 1
292 1 68 PHE HA 1 68 PHE QB 4.510 . 4.510 2.197 2.195 2.199 . 0 0 "[ .]" 1
293 1 23 SER HA 1 68 PHE H 5.500 . 5.500 3.947 3.030 4.228 . 0 0 "[ .]" 1
294 1 67 SER HA 1 68 PHE H 2.500 . 2.500 2.194 2.191 2.202 . 0 0 "[ .]" 1
295 1 68 PHE H 1 68 PHE QB 4.510 . 4.510 3.031 2.868 3.174 . 0 0 "[ .]" 1
296 1 68 PHE H 1 68 PHE QD 3.350 . 3.350 2.308 1.897 2.953 0.003 1 0 "[ .]" 1
297 1 68 PHE HA 1 68 PHE QD 4.510 . 4.510 3.668 3.615 3.701 . 0 0 "[ .]" 1
298 1 24 VAL MG2 1 68 PHE QD 4.080 . 4.080 3.707 3.214 4.078 . 0 0 "[ .]" 1
299 1 30 TRP HH2 1 68 PHE QD 4.080 . 4.080 3.248 2.651 3.979 . 0 0 "[ .]" 1
300 1 68 PHE HA 1 69 GLY H 3.040 . 3.040 2.270 2.253 2.327 . 0 0 "[ .]" 1
301 1 68 PHE QB 1 69 GLY H 3.040 . 3.040 2.926 2.726 3.008 . 0 0 "[ .]" 1
302 1 70 VAL HA 1 70 VAL QG 3.700 . 3.700 2.058 2.031 2.075 . 0 0 "[ .]" 1
303 1 21 THR HA 1 70 VAL H 4.970 . 4.970 4.048 3.847 4.165 . 0 0 "[ .]" 1
304 1 70 VAL H 1 70 VAL HB 4.080 . 4.080 2.820 2.666 2.956 . 0 0 "[ .]" 1
305 1 69 GLY QA 1 70 VAL H 3.040 . 3.040 2.213 2.179 2.258 . 0 0 "[ .]" 1
306 1 70 VAL H 1 70 VAL QG 3.700 . 3.700 2.798 2.587 3.008 . 0 0 "[ .]" 1
307 1 42 VAL HA 1 70 VAL QG 3.350 . 3.350 3.175 2.938 3.355 0.005 2 0 "[ .]" 1
308 1 42 VAL MG2 1 70 VAL QG 2.750 . 2.750 2.318 1.901 2.648 . 0 0 "[ .]" 1
309 1 42 VAL MG1 1 70 VAL QG 2.500 . 2.500 1.950 1.898 2.103 0.002 1 0 "[ .]" 1
310 1 44 SER H 1 71 THR H 4.510 . 4.510 2.748 2.548 2.854 . 0 0 "[ .]" 1
311 1 70 VAL HA 1 71 THR H 2.500 . 2.500 2.250 2.209 2.363 . 0 0 "[ .]" 1
312 1 71 THR H 1 71 THR MG 4.970 . 4.970 3.790 3.764 3.847 . 0 0 "[ .]" 1
313 1 70 VAL QG 1 71 THR H 3.040 . 3.040 2.376 2.110 2.555 . 0 0 "[ .]" 1
314 1 71 THR HG1 1 71 THR MG 4.080 . 4.080 2.534 2.073 3.026 . 0 0 "[ .]" 1
315 1 71 THR HA 1 71 THR MG 2.750 . 2.750 2.354 2.259 2.416 . 0 0 "[ .]" 1
316 1 17 ARG QD 1 71 THR MG 3.040 . 3.040 2.525 2.133 2.908 . 0 0 "[ .]" 1
317 1 18 PHE H 1 72 PHE H 4.080 . 4.080 2.995 2.357 3.365 . 0 0 "[ .]" 1
318 1 19 ASN HA 1 72 PHE H 4.970 . 4.970 3.711 3.458 4.064 . 0 0 "[ .]" 1
319 1 71 THR HA 1 72 PHE H 2.750 . 2.750 2.342 2.252 2.462 . 0 0 "[ .]" 1
320 1 72 PHE H 1 72 PHE HB2 3.700 . 3.700 2.788 2.703 2.843 . 0 0 "[ .]" 1
321 1 72 PHE H 1 72 PHE QD 3.700 . 3.700 3.052 2.553 3.468 . 0 0 "[ .]" 1
322 1 22 TYR QE 1 72 PHE HZ 3.040 . 3.040 2.871 2.195 3.043 0.003 1 0 "[ .]" 1
323 1 34 LEU QD 1 72 PHE HZ 3.040 . 3.040 2.677 2.531 3.040 . 0 0 "[ .]" 1
324 1 36 LEU QD 1 72 PHE HZ 3.700 . 3.700 3.649 3.500 3.705 0.005 3 0 "[ .]" 1
325 1 20 VAL MG2 1 72 PHE HZ 4.970 . 4.970 4.192 3.981 4.411 . 0 0 "[ .]" 1
326 1 42 VAL MG2 1 72 PHE HZ 4.510 . 4.510 3.896 3.133 4.429 . 0 0 "[ .]" 1
327 1 72 PHE HA 1 72 PHE QD 3.040 . 3.040 2.747 2.591 2.989 . 0 0 "[ .]" 1
328 1 72 PHE HB3 1 72 PHE QD 2.500 . 2.500 2.463 2.393 2.512 0.012 1 0 "[ .]" 1
329 1 72 PHE HB2 1 72 PHE QD 2.500 . 2.500 2.374 2.341 2.432 . 0 0 "[ .]" 1
330 1 36 LEU QD 1 72 PHE QD 2.750 . 2.750 2.430 1.938 2.753 0.003 4 0 "[ .]" 1
331 1 20 VAL MG2 1 72 PHE QD 3.040 . 3.040 2.365 2.199 2.576 . 0 0 "[ .]" 1
332 1 42 VAL MG2 1 72 PHE QD 3.350 . 3.350 3.161 2.950 3.351 0.001 5 0 "[ .]" 1
333 1 22 TYR QE 1 72 PHE QE 2.750 . 2.750 2.593 1.951 2.761 0.011 1 0 "[ .]" 1
334 1 34 LEU QD 1 72 PHE QE 3.700 . 3.700 3.015 2.364 3.704 0.004 1 0 "[ .]" 1
335 1 36 LEU QD 1 72 PHE QE 2.500 . 2.500 2.135 2.016 2.268 . 0 0 "[ .]" 1
336 1 20 VAL MG2 1 72 PHE QE 3.040 . 3.040 2.246 1.938 2.700 . 0 0 "[ .]" 1
337 1 42 VAL MG2 1 72 PHE QE 3.350 . 3.350 2.496 2.315 2.715 . 0 0 "[ .]" 1
338 1 72 PHE HA 1 73 TYR H 2.500 . 2.500 2.219 2.191 2.269 . 0 0 "[ .]" 1
339 1 41 SER H 1 73 TYR H 4.080 . 4.080 2.386 1.996 2.874 . 0 0 "[ .]" 1
340 1 42 VAL HA 1 73 TYR H 5.500 . 5.500 4.394 4.187 4.635 . 0 0 "[ .]" 1
341 1 72 PHE HB3 1 73 TYR H 4.510 . 4.510 3.300 2.971 3.598 . 0 0 "[ .]" 1
342 1 72 PHE QD 1 73 TYR H 5.500 . 5.500 4.152 3.995 4.387 . 0 0 "[ .]" 1
343 1 73 TYR H 1 73 TYR HB2 3.350 . 3.350 2.274 2.198 2.385 . 0 0 "[ .]" 1
344 1 73 TYR H 1 73 TYR QD 4.510 . 4.510 3.023 2.717 3.368 . 0 0 "[ .]" 1
345 1 43 GLN HA 1 73 TYR QD 4.970 . 4.970 3.980 3.100 4.671 . 0 0 "[ .]" 1
346 1 43 GLN HB2 1 73 TYR QD 4.970 . 4.970 3.059 2.357 3.683 . 0 0 "[ .]" 1
347 1 43 GLN QG 1 73 TYR QD 5.500 . 5.500 4.087 3.444 4.727 . 0 0 "[ .]" 1
348 1 73 TYR HB2 1 73 TYR QD 3.040 . 3.040 2.316 2.306 2.328 . 0 0 "[ .]" 1
349 1 43 GLN HA 1 73 TYR QE 3.040 . 3.040 2.892 2.535 3.047 0.007 3 0 "[ .]" 1
350 1 43 GLN QG 1 73 TYR QE 3.350 . 3.350 2.260 1.896 2.811 0.004 5 0 "[ .]" 1
351 1 17 ARG HA 1 74 LYS H 3.350 . 3.350 2.970 2.782 3.354 0.004 2 0 "[ .]" 1
352 1 73 TYR HA 1 74 LYS H 2.500 . 2.500 2.222 2.194 2.246 . 0 0 "[ .]" 1
353 1 73 TYR HB3 1 74 LYS H 4.510 . 4.510 3.280 3.139 3.442 . 0 0 "[ .]" 1
354 1 75 ASN HA 1 75 ASN QB 2.750 . 2.750 2.322 2.275 2.423 . 0 0 "[ .]" 1
355 1 75 ASN H 1 76 GLY H 4.970 . 4.970 2.720 2.435 3.081 . 0 0 "[ .]" 1
356 1 74 LYS HA 1 75 ASN H 4.970 . 4.970 3.555 3.507 3.593 . 0 0 "[ .]" 1
357 1 74 LYS H 1 75 ASN H 3.700 . 3.700 2.180 1.872 2.660 0.028 5 0 "[ .]" 1
358 1 75 ASN H 1 75 ASN HA 2.500 . 2.500 2.359 2.348 2.366 . 0 0 "[ .]" 1
359 1 75 ASN H 1 75 ASN QB 4.080 . 4.080 3.396 3.189 3.524 . 0 0 "[ .]" 1
360 1 75 ASN HA 1 76 GLY H 3.350 . 3.350 2.964 2.691 3.283 . 0 0 "[ .]" 1
361 1 76 GLY H 1 77 SER H 4.080 . 4.080 2.729 1.952 3.725 . 0 0 "[ .]" 1
362 1 76 GLY H 1 76 GLY QA 2.500 . 2.500 2.323 2.233 2.494 . 0 0 "[ .]" 1
363 1 77 SER H 1 77 SER QB 4.510 . 4.510 2.695 2.549 2.805 . 0 0 "[ .]" 1
364 1 78 SER H 1 79 ALA H 4.510 . 4.510 3.406 2.057 4.394 . 0 0 "[ .]" 1
365 1 77 SER HA 1 78 SER H 3.700 . 3.700 2.625 2.192 2.967 . 0 0 "[ .]" 1
366 1 78 SER HA 1 78 SER QB 2.750 . 2.750 2.400 2.201 2.541 . 0 0 "[ .]" 1
367 1 78 SER HA 1 79 ALA H 3.350 . 3.350 3.000 2.402 3.361 0.011 2 0 "[ .]" 1
368 1 79 ALA H 1 79 ALA MB 2.500 . 2.500 2.260 2.153 2.313 . 0 0 "[ .]" 1
369 1 79 ALA HA 1 80 THR H 2.500 . 2.500 2.267 2.199 2.455 . 0 0 "[ .]" 1
370 1 79 ALA MB 1 80 THR H 3.040 . 3.040 2.900 2.430 3.075 0.035 5 0 "[ .]" 1
371 1 80 THR H 1 80 THR MG 4.510 . 4.510 3.528 3.135 3.795 . 0 0 "[ .]" 1
372 1 80 THR HA 1 81 PRO QD 4.080 . 4.080 1.964 1.839 2.132 0.061 2 0 "[ .]" 1
373 1 81 PRO QD 1 81 PRO QG 2.500 . 2.500 1.968 1.968 1.969 . 0 0 "[ .]" 1
374 1 81 PRO HA 1 82 GLY H 2.500 . 2.500 2.466 2.304 2.516 0.016 4 0 "[ .]" 1
375 1 82 GLY H 1 82 GLY QA 2.500 . 2.500 2.445 2.256 2.521 0.021 2 0 "[ .]" 1
376 1 34 LEU HA 1 83 ALA HA 3.350 . 3.350 2.700 2.601 2.792 . 0 0 "[ .]" 1
377 1 34 LEU QD 1 83 ALA HA 3.700 . 3.700 2.943 1.913 3.376 . 0 0 "[ .]" 1
378 1 83 ALA H 1 83 ALA MB 3.040 . 3.040 2.224 2.143 2.337 . 0 0 "[ .]" 1
379 1 82 GLY QA 1 83 ALA H 2.500 . 2.500 2.216 2.163 2.249 . 0 0 "[ .]" 1
380 1 84 THR HA 1 84 THR HB 3.040 . 3.040 2.957 2.950 2.978 . 0 0 "[ .]" 1
381 1 83 ALA HA 1 84 THR H 2.500 . 2.500 2.275 2.196 2.579 0.079 2 0 "[ .]" 1
382 1 84 THR H 1 84 THR MG 4.510 . 4.510 3.819 3.780 3.938 . 0 0 "[ .]" 1
383 1 84 THR HA 1 84 THR MG 2.750 . 2.750 2.138 2.051 2.241 . 0 0 "[ .]" 1
384 1 84 THR HA 1 85 CYS H 2.500 . 2.500 2.210 2.158 2.255 . 0 0 "[ .]" 1
385 1 84 THR HB 1 85 CYS H 3.350 . 3.350 3.572 3.552 3.598 0.248 2 0 "[ .]" 1
386 1 85 CYS H 1 85 CYS HB2 3.350 . 3.350 2.921 2.897 2.994 . 0 0 "[ .]" 1
387 1 85 CYS HA 1 86 ALA H 2.500 . 2.500 2.420 2.286 2.500 . 0 0 "[ .]" 1
388 1 86 ALA H 1 86 ALA MB 3.040 . 3.040 2.588 2.279 2.734 . 0 0 "[ .]" 1
389 1 86 ALA HA 1 87 THR H 2.500 . 2.500 2.417 2.353 2.479 . 0 0 "[ .]" 1
390 1 87 THR H 1 88 GLY H 4.970 . 4.970 4.135 4.118 4.155 . 0 0 "[ .]" 1
391 1 86 ALA MB 1 87 THR H 2.750 . 2.750 2.634 2.522 2.747 . 0 0 "[ .]" 1
392 1 87 THR H 1 87 THR MG 2.500 . 2.500 2.507 2.506 2.509 0.009 1 0 "[ .]" 1
393 1 87 THR HA 1 87 THR MG 2.750 . 2.750 2.463 2.454 2.475 . 0 0 "[ .]" 1
394 1 87 THR HA 1 88 GLY H 2.500 . 2.500 2.194 2.192 2.195 . 0 0 "[ .]" 1
395 1 88 GLY H 1 88 GLY QA 2.500 . 2.500 2.392 2.247 2.530 0.030 1 0 "[ .]" 1
396 1 5 SER H 1 5 SER QB 4.510 . 4.510 2.667 2.233 3.212 . 0 0 "[ .]" 1
397 1 5 SER QB 1 6 VAL H 3.350 . 3.350 3.392 3.213 3.669 0.319 3 0 "[ .]" 1
398 1 8 ALA H 1 8 ALA MB 3.040 . 3.040 2.461 2.339 2.585 . 0 0 "[ .]" 1
399 1 8 ALA HA 1 9 VAL H 2.500 . 2.500 2.261 2.187 2.345 . 0 0 "[ .]" 1
400 1 8 ALA MB 1 9 VAL H 4.510 . 4.510 3.434 3.095 3.645 . 0 0 "[ .]" 1
401 1 33 THR H 1 33 THR MG 4.510 . 4.510 3.645 3.410 3.870 . 0 0 "[ .]" 1
402 1 33 THR HA 1 59 ALA H 5.500 . 5.500 4.457 4.326 4.526 . 0 0 "[ .]" 1
403 1 49 ALA HA 1 50 LEU H 2.750 . 2.750 2.363 2.222 2.531 . 0 0 "[ .]" 1
404 1 65 GLY QA 1 66 ASN H 4.080 . 4.080 2.206 2.161 2.305 . 0 0 "[ .]" 1
405 1 86 ALA H 1 87 THR H 5.500 . 5.500 4.447 4.367 4.570 . 0 0 "[ .]" 1
406 1 85 CYS H 1 86 ALA H 6.000 2.400 6.000 3.230 2.952 3.899 . 0 0 "[ .]" 1
407 1 85 CYS HB3 1 86 ALA H 5.500 . 5.500 4.214 4.106 4.279 . 0 0 "[ .]" 1
408 1 85 CYS HB2 1 86 ALA H 5.500 . 5.500 4.531 4.298 4.624 . 0 0 "[ .]" 1
409 1 32 VAL H 1 32 VAL HB 3.350 . 3.350 2.553 2.168 2.822 . 0 0 "[ .]" 1
410 1 32 VAL H 1 32 VAL QG 3.350 . 3.350 2.236 1.889 2.792 0.011 3 0 "[ .]" 1
411 1 42 VAL HB 1 43 GLN H 6.000 2.400 6.000 4.233 4.031 4.377 . 0 0 "[ .]" 1
412 1 43 GLN H 1 43 GLN QG 6.000 2.400 6.000 4.069 4.014 4.154 . 0 0 "[ .]" 1
413 1 10 ARG H 1 10 ARG QD 6.000 2.400 6.000 4.140 3.166 4.572 . 0 0 "[ .]" 1
414 1 9 VAL MG1 1 10 ARG H 3.040 . 3.040 2.114 1.951 2.344 . 0 0 "[ .]" 1
415 1 10 ARG H 1 20 VAL MG1 6.000 2.400 6.000 4.225 3.736 4.382 . 0 0 "[ .]" 1
416 1 30 TRP HE1 1 61 PRO QB 6.000 2.400 6.000 4.543 2.606 5.409 . 0 0 "[ .]" 1
417 1 50 LEU H 1 51 THR H 6.000 2.400 6.000 4.508 4.393 4.560 . 0 0 "[ .]" 1
418 1 49 ALA MB 1 50 LEU H 3.040 . 3.040 2.735 2.406 3.045 0.005 4 0 "[ .]" 1
419 1 23 SER H 1 24 VAL H 6.000 2.400 6.000 4.386 4.208 4.581 . 0 0 "[ .]" 1
420 1 23 SER HA 1 24 VAL H 2.500 . 2.500 2.220 2.181 2.277 . 0 0 "[ .]" 1
421 1 23 SER HB2 1 24 VAL H 6.000 2.400 6.000 4.177 4.114 4.334 . 0 0 "[ .]" 1
422 1 46 TRP HE1 1 69 GLY H 6.000 2.400 6.000 3.717 3.024 4.696 . 0 0 "[ .]" 1
423 1 46 TRP HE1 1 47 ASN QB 6.000 2.400 6.000 3.428 3.127 3.762 . 0 0 "[ .]" 1
424 1 57 VAL H 1 58 THR H 6.000 2.400 6.000 4.466 4.261 4.574 . 0 0 "[ .]" 1
425 1 56 THR HB 1 57 VAL H 5.500 . 5.500 4.415 4.275 4.498 . 0 0 "[ .]" 1
426 1 34 LEU HG 1 57 VAL H 6.000 2.400 6.000 5.066 4.744 5.377 . 0 0 "[ .]" 1
427 1 34 LEU HB3 1 57 VAL H 4.510 . 4.510 3.478 3.145 3.951 . 0 0 "[ .]" 1
428 1 22 TYR H 1 22 TYR QE 6.000 2.400 6.000 4.267 4.150 4.333 . 0 0 "[ .]" 1
429 1 21 THR HA 1 22 TYR H 3.040 . 3.040 2.247 2.200 2.301 . 0 0 "[ .]" 1
430 1 34 LEU H 1 58 THR H 6.000 2.400 6.000 4.780 4.491 5.059 . 0 0 "[ .]" 1
431 1 34 LEU H 1 56 THR HA 6.000 2.400 6.000 3.877 3.128 4.284 . 0 0 "[ .]" 1
432 1 34 LEU H 1 35 GLY QA 6.000 2.400 6.000 4.893 4.583 5.003 . 0 0 "[ .]" 1
433 1 58 THR H 1 59 ALA H 6.000 2.400 6.000 4.496 4.355 4.611 . 0 0 "[ .]" 1
434 1 36 LEU H 1 37 ASN H 6.000 2.400 6.000 4.552 4.505 4.661 . 0 0 "[ .]" 1
435 1 36 LEU H 1 36 LEU HB3 3.350 . 3.350 3.532 3.476 3.560 0.210 1 0 "[ .]" 1
436 1 36 LEU H 1 57 VAL MG2 6.000 2.400 6.000 5.429 5.338 5.575 . 0 0 "[ .]" 1
437 1 7 SER QB 1 8 ALA H 3.040 . 3.040 2.866 2.572 3.054 0.014 2 0 "[ .]" 1
438 1 8 ALA H 1 9 VAL MG2 5.500 . 5.500 3.944 3.617 4.224 . 0 0 "[ .]" 1
439 1 14 TRP H 1 17 ARG H 6.000 2.400 6.000 4.221 3.739 4.712 . 0 0 "[ .]" 1
440 1 14 TRP H 1 18 PHE HA 5.500 . 5.500 2.629 2.462 3.149 . 0 0 "[ .]" 1
441 1 14 TRP H 1 18 PHE QB 6.000 2.400 6.000 3.922 3.495 5.131 . 0 0 "[ .]" 1
442 1 13 GLU QB 1 14 TRP H 3.700 . 3.700 2.384 1.899 3.668 0.001 4 0 "[ .]" 1
443 1 18 PHE QE 1 72 PHE H 6.000 2.400 6.000 4.750 3.616 6.011 0.011 2 0 "[ .]" 1
444 1 71 THR HB 1 72 PHE H 6.000 2.400 6.000 3.882 3.690 4.067 . 0 0 "[ .]" 1
445 1 37 ASN QD 1 79 ALA H 6.000 2.400 6.000 3.643 2.537 5.497 . 0 0 "[ .]" 1
446 1 33 THR H 1 83 ALA HA 5.500 . 5.500 4.893 4.652 5.387 . 0 0 "[ .]" 1
447 1 32 VAL HA 1 33 THR H 2.500 . 2.500 2.297 2.254 2.385 . 0 0 "[ .]" 1
448 1 33 THR H 1 85 CYS HA 4.510 . 4.510 4.504 4.463 4.523 0.013 4 0 "[ .]" 1
449 1 33 THR H 1 84 THR HB 6.000 2.400 6.000 2.288 2.267 2.307 0.133 2 0 "[ .]" 1
450 1 33 THR H 1 84 THR MG 6.000 2.400 6.000 3.972 3.935 3.991 . 0 0 "[ .]" 1
451 1 55 GLY H 1 56 THR H 5.500 . 5.500 4.294 3.848 4.646 . 0 0 "[ .]" 1
452 1 36 LEU QD 1 56 THR H 5.500 . 5.500 5.177 4.959 5.411 . 0 0 "[ .]" 1
453 1 7 SER H 1 22 TYR HA 6.000 2.400 6.000 4.125 3.805 4.346 . 0 0 "[ .]" 1
454 1 7 SER H 1 24 VAL HA 4.510 . 4.510 4.011 3.604 4.255 . 0 0 "[ .]" 1
455 1 7 SER H 1 23 SER HB2 6.000 2.400 6.000 3.884 3.594 4.410 . 0 0 "[ .]" 1
456 1 6 VAL HB 1 7 SER H 4.510 . 4.510 3.169 2.234 4.126 . 0 0 "[ .]" 1
457 1 6 VAL QG 1 7 SER H 2.750 . 2.750 2.461 1.894 2.838 0.088 5 0 "[ .]" 1
458 1 7 SER H 1 24 VAL MG2 6.000 2.400 6.000 3.959 3.532 4.784 . 0 0 "[ .]" 1
459 1 48 ALA H 1 49 ALA H 6.000 2.400 6.000 4.291 4.165 4.375 . 0 0 "[ .]" 1
460 1 49 ALA H 1 59 ALA HA 6.000 2.400 6.000 5.198 4.661 5.557 . 0 0 "[ .]" 1
461 1 49 ALA H 1 62 ASN QB 6.000 2.400 6.000 3.928 2.579 5.240 . 0 0 "[ .]" 1
462 1 9 VAL H 1 10 ARG H 6.000 2.400 6.000 4.595 4.513 4.652 . 0 0 "[ .]" 1
463 1 9 VAL H 1 22 TYR HA 6.000 2.400 6.000 3.127 2.955 3.259 . 0 0 "[ .]" 1
464 1 9 VAL H 1 20 VAL HA 6.000 2.400 6.000 5.425 4.948 5.579 . 0 0 "[ .]" 1
465 1 9 VAL H 1 21 THR HB 5.500 . 5.500 4.130 3.906 4.358 . 0 0 "[ .]" 1
466 1 67 SER H 1 68 PHE H 6.000 2.400 6.000 4.387 4.214 4.505 . 0 0 "[ .]" 1
467 1 68 PHE H 1 68 PHE QE 6.000 2.400 6.000 3.922 3.604 4.344 . 0 0 "[ .]" 1
468 1 22 TYR HB2 1 68 PHE H 6.000 2.400 6.000 3.450 3.137 3.831 . 0 0 "[ .]" 1
469 1 14 TRP HD1 1 15 ALA H 6.000 2.400 6.000 4.816 4.363 4.997 . 0 0 "[ .]" 1
470 1 71 THR H 1 72 PHE H 6.000 2.400 6.000 4.583 4.466 4.651 . 0 0 "[ .]" 1
471 1 45 SER HA 1 71 THR H 4.510 . 4.510 3.893 3.637 4.332 . 0 0 "[ .]" 1
472 1 70 VAL HB 1 71 THR H 6.000 2.400 6.000 3.990 3.560 4.225 . 0 0 "[ .]" 1
473 1 42 VAL MG1 1 71 THR H 5.500 . 5.500 3.200 3.047 3.410 . 0 0 "[ .]" 1
474 1 82 GLY H 1 83 ALA H 5.500 . 5.500 4.412 4.270 4.669 . 0 0 "[ .]" 1
475 1 22 TYR QE 1 83 ALA H 6.000 2.400 6.000 2.997 2.545 3.590 . 0 0 "[ .]" 1
476 1 42 VAL H 1 43 GLN H 6.000 2.400 6.000 4.530 4.445 4.621 . 0 0 "[ .]" 1
477 1 48 ALA HA 1 60 ARG H 6.000 2.400 6.000 5.280 4.944 5.805 . 0 0 "[ .]" 1
478 1 60 ARG H 1 60 ARG QD 6.000 2.400 6.000 4.677 4.392 4.997 . 0 0 "[ .]" 1
479 1 36 LEU HB2 1 40 GLN H 6.000 2.400 6.000 4.257 2.869 4.975 . 0 0 "[ .]" 1
480 1 20 VAL HB 1 21 THR H 3.350 . 3.350 3.461 3.353 3.544 0.194 2 0 "[ .]" 1
481 1 11 GLY QA 1 21 THR H 2.500 . 2.500 2.663 2.461 2.742 0.242 2 0 "[ .]" 1
482 1 11 GLY H 1 21 THR H 6.000 2.400 6.000 2.472 2.223 3.422 0.177 3 0 "[ .]" 1
483 1 43 GLN HB2 1 73 TYR H 6.000 2.400 6.000 4.404 3.689 4.780 . 0 0 "[ .]" 1
484 1 20 VAL H 1 72 PHE QE 6.000 2.400 6.000 3.447 2.400 4.407 0.000 1 0 "[ .]" 1
485 1 20 VAL H 1 72 PHE QD 6.000 2.400 6.000 3.824 2.914 5.115 . 0 0 "[ .]" 1
486 1 20 VAL H 1 71 THR HA 5.500 . 5.500 3.846 3.499 4.074 . 0 0 "[ .]" 1
487 1 19 ASN HB2 1 20 VAL H 4.510 . 4.510 4.239 3.928 4.649 0.139 2 0 "[ .]" 1
488 1 29 SER H 1 30 TRP H 6.000 2.400 6.000 3.840 3.102 4.576 . 0 0 "[ .]" 1
489 1 28 SER HA 1 29 SER H 4.510 . 4.510 3.489 3.320 3.570 . 0 0 "[ .]" 1
490 1 29 SER H 1 29 SER QB 3.040 . 3.040 2.512 2.143 2.942 . 0 0 "[ .]" 1
491 1 14 TRP H 1 19 ASN H 6.000 2.400 6.000 4.190 4.000 4.591 . 0 0 "[ .]" 1
492 1 14 TRP HE3 1 19 ASN H 6.000 2.400 6.000 4.127 3.806 4.706 . 0 0 "[ .]" 1
493 1 14 TRP HZ3 1 19 ASN H 6.000 2.400 6.000 3.885 3.557 4.338 . 0 0 "[ .]" 1
494 1 12 GLU H 1 13 GLU H 6.000 2.400 6.000 4.647 4.444 4.701 . 0 0 "[ .]" 1
495 1 13 GLU H 1 13 GLU QB 6.000 2.400 6.000 3.028 2.813 3.229 . 0 0 "[ .]" 1
496 1 13 GLU H 1 13 GLU QG 4.510 . 4.510 2.583 2.135 3.168 . 0 0 "[ .]" 1
497 1 12 GLU HB3 1 13 GLU H 3.700 . 3.700 2.771 2.391 3.583 . 0 0 "[ .]" 1
498 1 14 TRP HE3 1 17 ARG H 6.000 2.400 6.000 4.139 3.594 4.752 . 0 0 "[ .]" 1
499 1 17 ARG H 1 17 ARG QB 3.350 . 3.350 2.992 2.558 3.246 . 0 0 "[ .]" 1
500 1 51 THR H 1 60 ARG H 6.000 2.400 6.000 5.215 4.831 5.749 . 0 0 "[ .]" 1
501 1 49 ALA H 1 62 ASN H 6.000 2.400 6.000 4.577 3.713 4.939 . 0 0 "[ .]" 1
502 1 61 PRO QB 1 62 ASN H 3.700 . 3.700 3.168 2.878 3.382 . 0 0 "[ .]" 1
503 1 27 SER H 1 28 SER H 6.000 2.400 6.000 3.565 2.829 4.402 . 0 0 "[ .]" 1
504 1 37 ASN H 1 40 GLN H 6.000 2.400 6.000 3.756 3.395 4.485 . 0 0 "[ .]" 1
505 1 37 ASN H 1 81 PRO HA 6.000 2.400 6.000 4.429 3.581 5.177 . 0 0 "[ .]" 1
506 1 36 LEU HA 1 37 ASN H 2.750 . 2.750 2.535 2.197 2.754 0.004 1 0 "[ .]" 1
507 1 37 ASN H 1 40 GLN QG 6.000 2.400 6.000 3.557 2.549 4.363 . 0 0 "[ .]" 1
508 1 37 ASN H 1 40 GLN HB2 4.510 . 4.510 3.357 1.955 3.892 . 0 0 "[ .]" 1
509 1 36 LEU HB2 1 37 ASN H 4.510 . 4.510 3.302 2.657 4.484 . 0 0 "[ .]" 1
510 1 36 LEU QD 1 37 ASN H 4.510 . 4.510 3.641 3.363 3.974 . 0 0 "[ .]" 1
511 1 28 SER HA 1 30 TRP H 6.000 2.400 6.000 5.350 4.324 5.936 . 0 0 "[ .]" 1
512 1 30 TRP H 1 61 PRO QD 5.500 . 5.500 3.389 2.276 4.340 . 0 0 "[ .]" 1
513 1 30 TRP H 1 61 PRO QG 3.350 . 3.350 2.942 2.138 3.325 . 0 0 "[ .]" 1
514 1 30 TRP H 1 31 VAL QG 6.000 2.400 6.000 4.403 3.691 4.926 . 0 0 "[ .]" 1
515 1 30 TRP H 1 31 VAL H 6.000 2.400 6.000 4.496 4.361 4.558 . 0 0 "[ .]" 1
516 1 31 VAL H 1 32 VAL HA 6.000 2.400 6.000 4.227 4.012 4.767 . 0 0 "[ .]" 1
517 1 30 TRP QB 1 31 VAL H 3.350 . 3.350 3.359 3.218 3.456 0.106 4 0 "[ .]" 1
518 1 51 THR HB 1 58 THR H 5.500 . 5.500 2.642 2.459 2.908 . 0 0 "[ .]" 1
519 1 57 VAL HB 1 58 THR H 5.500 . 5.500 4.222 3.949 4.589 . 0 0 "[ .]" 1
520 1 10 ARG HA 1 10 ARG HE 6.000 2.400 6.000 4.798 3.908 5.438 . 0 0 "[ .]" 1
521 1 22 TYR QE 1 70 VAL H 6.000 2.400 6.000 3.669 3.352 4.047 . 0 0 "[ .]" 1
522 1 22 TYR QD 1 70 VAL H 6.000 2.400 6.000 3.954 3.551 4.496 . 0 0 "[ .]" 1
523 1 19 ASN HA 1 70 VAL H 6.000 2.400 6.000 4.411 4.153 4.587 . 0 0 "[ .]" 1
524 1 20 VAL HB 1 70 VAL H 6.000 2.400 6.000 3.838 3.216 4.563 . 0 0 "[ .]" 1
525 1 46 TRP H 1 47 ASN H 6.000 2.400 6.000 4.427 4.389 4.485 . 0 0 "[ .]" 1
526 1 46 TRP H 1 68 PHE QD 6.000 2.400 6.000 4.417 3.672 5.036 . 0 0 "[ .]" 1
527 1 46 TRP H 1 46 TRP HB3 6.000 2.400 6.000 3.289 3.142 3.483 . 0 0 "[ .]" 1
528 1 46 TRP H 1 68 PHE QB 6.000 2.400 6.000 3.724 3.280 4.073 . 0 0 "[ .]" 1
529 1 46 TRP H 1 69 GLY QA 6.000 2.400 6.000 3.918 3.850 4.031 . 0 0 "[ .]" 1
530 1 87 THR HB 1 88 GLY H 3.700 . 3.700 3.784 3.780 3.790 0.090 1 0 "[ .]" 1
531 1 87 THR MG 1 88 GLY H 5.500 . 5.500 4.256 4.243 4.267 . 0 0 "[ .]" 1
532 1 66 ASN H 1 67 SER QB 4.510 . 4.510 4.216 4.015 4.391 . 0 0 "[ .]" 1
533 1 6 VAL HA 1 23 SER H 6.000 2.400 6.000 4.437 4.275 4.724 . 0 0 "[ .]" 1
534 1 51 THR H 1 52 GLY H 6.000 2.400 6.000 3.968 3.413 4.294 . 0 0 "[ .]" 1
535 1 52 GLY H 1 53 SER H 6.000 2.400 6.000 4.180 3.368 4.469 . 0 0 "[ .]" 1
536 1 52 GLY H 1 57 VAL MG1 6.000 2.400 6.000 4.425 4.001 4.930 . 0 0 "[ .]" 1
537 1 75 ASN H 1 77 SER H 6.000 2.400 6.000 4.558 3.828 5.541 . 0 0 "[ .]" 1
538 1 77 SER H 1 78 SER H 6.000 2.400 6.000 3.562 2.386 4.417 0.014 5 0 "[ .]" 1
539 1 76 GLY QA 1 77 SER H 3.700 . 3.700 2.613 2.237 2.923 . 0 0 "[ .]" 1
540 1 74 LYS QG 1 77 SER H 4.510 . 4.510 3.306 1.965 4.226 . 0 0 "[ .]" 1
541 1 64 SER H 1 64 SER QB 3.700 . 3.700 3.089 2.839 3.476 . 0 0 "[ .]" 1
542 1 64 SER H 1 65 GLY QA 6.000 2.400 6.000 4.205 3.684 4.841 . 0 0 "[ .]" 1
543 1 14 TRP HE3 1 18 PHE H 6.000 2.400 6.000 4.056 2.998 4.564 . 0 0 "[ .]" 1
544 1 14 TRP HZ3 1 18 PHE H 6.000 2.400 6.000 4.596 3.423 5.389 . 0 0 "[ .]" 1
545 1 18 PHE H 1 72 PHE QD 6.000 2.400 6.000 4.783 4.557 4.993 . 0 0 "[ .]" 1
546 1 18 PHE H 1 71 THR HA 6.000 2.400 6.000 4.669 3.846 5.173 . 0 0 "[ .]" 1
547 1 17 ARG QB 1 18 PHE H 3.700 . 3.700 2.801 2.469 2.973 . 0 0 "[ .]" 1
548 1 18 PHE H 1 71 THR MG 4.510 . 4.510 3.145 1.929 3.999 . 0 0 "[ .]" 1
549 1 54 SER H 1 55 GLY H 6.000 2.400 6.000 3.933 3.511 4.288 . 0 0 "[ .]" 1
550 1 42 VAL H 1 54 SER H 6.000 2.400 6.000 4.814 4.596 5.041 . 0 0 "[ .]" 1
551 1 37 ASN QD 1 40 GLN QE 5.500 . 5.500 3.712 2.345 5.325 . 0 0 "[ .]" 1
552 1 5 SER H 1 6 VAL QG 6.000 2.400 6.000 3.423 2.783 4.007 . 0 0 "[ .]" 1
553 1 11 GLY H 1 20 VAL MG1 5.500 . 5.500 2.444 2.246 2.598 . 0 0 "[ .]" 1
554 1 9 VAL H 1 11 GLY H 6.000 2.400 6.000 4.742 4.124 6.015 0.015 1 0 "[ .]" 1
555 1 11 GLY H 1 19 ASN HB3 5.500 . 5.500 5.550 5.498 5.671 0.171 2 0 "[ .]" 1
556 1 38 GLY H 1 39 GLY H 3.700 . 3.700 2.827 2.197 3.710 0.010 5 0 "[ .]" 1
557 1 73 TYR HA 1 75 ASN H 6.000 2.400 6.000 4.185 3.701 4.741 . 0 0 "[ .]" 1
558 1 75 ASN H 1 77 SER QB 6.000 2.400 6.000 5.251 4.700 5.715 . 0 0 "[ .]" 1
559 1 73 TYR HB3 1 75 ASN H 5.500 . 5.500 4.637 4.356 5.296 . 0 0 "[ .]" 1
560 1 74 LYS QG 1 75 ASN H 3.700 . 3.700 2.332 1.884 3.694 0.016 4 0 "[ .]" 1
561 1 46 TRP H 1 48 ALA H 6.000 2.400 6.000 4.660 4.480 4.952 . 0 0 "[ .]" 1
562 1 46 TRP HA 1 48 ALA H 3.700 . 3.700 3.243 3.076 3.434 . 0 0 "[ .]" 1
563 1 46 TRP HB2 1 48 ALA H 6.000 2.400 6.000 4.771 4.517 4.989 . 0 0 "[ .]" 1
564 1 48 ALA H 1 68 PHE QB 5.500 . 5.500 3.934 3.750 4.192 . 0 0 "[ .]" 1
565 1 48 ALA H 1 68 PHE HA 6.000 2.400 6.000 5.127 4.895 5.350 . 0 0 "[ .]" 1
566 1 66 ASN H 1 66 ASN QD 5.500 . 5.500 4.094 3.909 4.328 . 0 0 "[ .]" 1
567 1 65 GLY QA 1 67 SER H 6.000 2.400 6.000 3.366 3.072 3.766 . 0 0 "[ .]" 1
568 1 46 TRP HA 1 47 ASN H 2.500 . 2.500 2.397 2.345 2.501 0.001 3 0 "[ .]" 1
569 1 47 ASN H 1 48 ALA HA 6.000 2.400 6.000 5.018 4.972 5.075 . 0 0 "[ .]" 1
570 1 84 THR H 1 85 CYS H 6.000 2.400 6.000 4.532 4.394 4.581 . 0 0 "[ .]" 1
571 1 83 ALA H 1 84 THR H 4.510 . 4.510 4.527 4.502 4.553 0.043 2 0 "[ .]" 1
572 1 34 LEU HA 1 84 THR H 4.510 . 4.510 3.367 3.010 3.635 . 0 0 "[ .]" 1
573 1 33 THR HB 1 84 THR H 5.500 . 5.500 4.632 4.299 4.966 . 0 0 "[ .]" 1
574 1 83 ALA MB 1 84 THR H 3.040 . 3.040 2.949 2.353 3.117 0.077 4 0 "[ .]" 1
575 1 45 SER H 1 46 TRP H 6.000 2.400 6.000 4.397 4.381 4.410 . 0 0 "[ .]" 1
576 1 44 SER H 1 45 SER H 6.000 2.400 6.000 4.358 4.316 4.397 . 0 0 "[ .]" 1
577 1 45 SER H 1 46 TRP HE3 6.000 2.400 6.000 4.207 3.712 4.784 . 0 0 "[ .]" 1
578 1 45 SER H 1 45 SER QB 4.510 . 4.510 3.070 2.709 3.368 . 0 0 "[ .]" 1
579 1 45 SER H 1 70 VAL QG 6.000 2.400 6.000 4.560 4.386 4.875 . 0 0 "[ .]" 1
580 1 75 ASN HA 1 75 ASN QD 6.000 2.400 6.000 3.919 3.035 4.177 . 0 0 "[ .]" 1
581 1 75 ASN HB2 1 75 ASN QD 2.750 . 2.750 2.395 2.227 2.591 . 0 0 "[ .]" 1
582 1 41 SER HA 1 55 GLY H 6.000 2.400 6.000 4.791 4.126 5.133 . 0 0 "[ .]" 1
583 1 36 LEU HB3 1 55 GLY H 5.500 . 5.500 4.265 3.475 4.765 . 0 0 "[ .]" 1
584 1 26 GLY H 1 27 SER H 5.500 . 5.500 2.242 1.878 2.754 0.022 4 0 "[ .]" 1
585 1 63 GLY H 1 65 GLY H 6.000 2.400 6.000 4.563 2.821 5.512 . 0 0 "[ .]" 1
586 1 64 SER QB 1 65 GLY H 6.000 2.400 6.000 3.470 2.539 3.922 . 0 0 "[ .]" 1
587 1 53 SER H 1 57 VAL MG1 6.000 2.400 6.000 4.755 3.087 5.883 . 0 0 "[ .]" 1
588 1 34 LEU H 1 35 GLY H 6.000 2.400 6.000 4.538 4.418 4.616 . 0 0 "[ .]" 1
589 1 35 GLY H 1 81 PRO HA 6.000 2.400 6.000 5.126 4.134 5.705 . 0 0 "[ .]" 1
590 1 35 GLY H 1 35 GLY QA 2.500 . 2.500 2.367 2.334 2.420 . 0 0 "[ .]" 1
591 1 34 LEU QB 1 35 GLY H 3.350 . 3.350 3.246 3.127 3.324 . 0 0 "[ .]" 1
592 1 35 GLY H 1 36 LEU QD 4.510 . 4.510 3.383 3.044 3.780 . 0 0 "[ .]" 1
593 1 34 LEU HG 1 35 GLY H 6.000 2.400 6.000 4.212 3.794 5.303 . 0 0 "[ .]" 1
594 1 34 LEU QD 1 35 GLY H 4.510 . 4.510 3.687 2.875 4.146 . 0 0 "[ .]" 1
595 1 40 GLN H 1 41 SER H 6.000 2.400 6.000 4.660 4.622 4.698 . 0 0 "[ .]" 1
596 1 41 SER H 1 73 TYR QD 6.000 2.400 6.000 3.929 3.409 4.881 . 0 0 "[ .]" 1
597 1 41 SER H 1 72 PHE QD 6.000 2.400 6.000 4.047 3.717 4.571 . 0 0 "[ .]" 1
598 1 41 SER H 1 72 PHE HA 4.510 . 4.510 3.625 3.248 4.034 . 0 0 "[ .]" 1
599 1 40 GLN QG 1 41 SER H 6.000 2.400 6.000 4.043 3.738 4.356 . 0 0 "[ .]" 1
600 1 40 GLN HB3 1 41 SER H 3.700 . 3.700 2.742 2.521 3.258 . 0 0 "[ .]" 1
601 1 5 SER H 1 27 SER H 6.000 2.400 6.000 4.257 3.037 5.910 . 0 0 "[ .]" 1
602 1 4 CYS QB 1 27 SER H 6.000 2.400 6.000 4.810 4.320 6.013 0.013 4 0 "[ .]" 1
603 1 43 GLN QG 1 44 SER H 6.000 2.400 6.000 3.909 3.504 4.291 . 0 0 "[ .]" 1
604 1 44 SER H 1 70 VAL QG 4.510 . 4.510 3.648 3.367 3.886 . 0 0 "[ .]" 1
605 1 14 TRP HZ3 1 19 ASN QD 4.510 . 4.510 3.097 2.238 3.975 . 0 0 "[ .]" 1
606 1 37 ASN HB2 1 40 GLN QE 6.000 2.400 6.000 3.732 2.521 4.635 . 0 0 "[ .]" 1
607 1 40 GLN QE 1 81 PRO QD 6.000 2.400 6.000 3.147 2.466 4.445 . 0 0 "[ .]" 1
608 1 40 GLN QE 1 81 PRO QB 6.000 2.400 6.000 3.318 2.707 3.927 . 0 0 "[ .]" 1
609 1 40 GLN QE 1 79 ALA MB 6.000 2.400 6.000 4.821 4.188 5.344 . 0 0 "[ .]" 1
610 1 47 ASN QD 1 68 PHE HA 5.500 . 5.500 4.270 3.587 4.523 . 0 0 "[ .]" 1
611 1 16 ASP H 1 17 ARG HA 6.000 2.400 6.000 5.074 4.779 5.167 . 0 0 "[ .]" 1
612 1 15 ALA HA 1 16 ASP H 6.000 2.400 6.000 3.556 3.480 3.580 . 0 0 "[ .]" 1
613 1 14 TRP HB2 1 16 ASP H 5.500 . 5.500 3.872 2.808 4.265 . 0 0 "[ .]" 1
614 1 62 ASN HA 1 62 ASN QD 5.500 . 5.500 3.645 2.337 4.444 . 0 0 "[ .]" 1
615 1 46 TRP HD1 1 69 GLY H 6.000 2.400 6.000 4.127 3.248 5.109 . 0 0 "[ .]" 1
616 1 68 PHE QD 1 69 GLY H 4.510 . 4.510 3.799 3.382 4.229 . 0 0 "[ .]" 1
617 1 61 PRO HA 1 63 GLY H 5.500 . 5.500 3.787 3.571 4.140 . 0 0 "[ .]" 1
618 1 61 PRO QB 1 63 GLY H 3.700 . 3.700 3.242 2.950 3.630 . 0 0 "[ .]" 1
619 1 75 ASN HB2 1 76 GLY H 6.000 2.400 6.000 4.042 3.584 4.382 . 0 0 "[ .]" 1
620 1 17 ARG HE 1 73 TYR QE 6.000 2.400 6.000 3.916 2.562 4.907 . 0 0 "[ .]" 1
621 1 17 ARG QB 1 17 ARG HE 6.000 2.400 6.000 3.640 2.415 4.211 . 0 0 "[ .]" 1
622 1 60 ARG HE 1 60 ARG QG 4.510 . 4.510 2.449 2.202 2.861 . 0 0 "[ .]" 1
623 1 57 VAL H 1 57 VAL MG1 3.350 . 3.350 3.537 3.536 3.539 0.189 1 0 "[ .]" 1
624 1 46 TRP HB2 1 47 ASN H 3.700 . 3.700 2.631 2.411 2.777 . 0 0 "[ .]" 1
625 1 37 ASN HB2 1 38 GLY H 6.000 2.400 6.000 3.885 2.827 4.385 . 0 0 "[ .]" 1
626 1 9 VAL H 1 9 VAL MG2 3.700 . 3.700 2.112 1.940 2.365 . 0 0 "[ .]" 1
627 1 11 GLY H 1 20 VAL MG2 6.000 2.400 6.000 3.713 3.326 3.869 . 0 0 "[ .]" 1
628 1 57 VAL H 1 57 VAL MG2 3.700 . 3.700 3.146 3.124 3.167 . 0 0 "[ .]" 1
629 1 86 ALA MB 1 88 GLY H 4.080 . 4.080 4.137 4.134 4.140 0.060 1 0 "[ .]" 1
630 1 14 TRP HB2 1 17 ARG H 4.510 . 4.510 2.937 1.879 3.434 0.021 2 0 "[ .]" 1
631 1 74 LYS QG 1 76 GLY H 5.500 . 5.500 2.599 1.887 4.745 0.013 4 0 "[ .]" 1
632 1 67 SER HA 1 68 PHE QD 5.500 . 5.500 3.369 2.835 3.896 . 0 0 "[ .]" 1
633 1 17 ARG QD 1 73 TYR QE 4.510 . 4.510 2.320 1.979 2.865 . 0 0 "[ .]" 1
634 1 14 TRP HE3 1 17 ARG QG 3.700 . 3.700 3.339 2.154 3.869 0.169 2 0 "[ .]" 1
635 1 20 VAL HB 1 72 PHE QE 3.040 . 3.040 2.817 2.551 2.986 . 0 0 "[ .]" 1
636 1 5 SER H 1 24 VAL MG1 4.510 . 4.510 3.654 3.368 4.162 . 0 0 "[ .]" 1
637 1 18 PHE HZ 1 80 THR HA 4.510 . 4.510 2.960 2.529 3.319 . 0 0 "[ .]" 1
638 1 42 VAL HA 1 72 PHE QD 3.700 . 3.700 3.466 3.139 3.703 0.003 1 0 "[ .]" 1
639 1 39 GLY H 1 39 GLY QA 2.750 . 2.750 2.391 2.236 2.534 . 0 0 "[ .]" 1
640 1 41 SER HA 1 42 VAL MG2 4.510 . 4.510 3.627 3.482 3.784 . 0 0 "[ .]" 1
641 1 45 SER HA 1 46 TRP HE3 3.350 . 3.350 2.812 2.118 3.261 . 0 0 "[ .]" 1
642 1 18 PHE QD 1 81 PRO QD 4.970 . 4.970 3.802 3.012 4.673 . 0 0 "[ .]" 1
643 1 45 SER QB 1 68 PHE QD 4.970 . 4.970 3.309 3.057 3.601 . 0 0 "[ .]" 1
644 1 24 VAL MG2 1 30 TRP HZ2 5.500 . 5.500 2.424 1.909 3.498 . 0 0 "[ .]" 1
645 1 43 GLN HB2 1 73 TYR QE 4.970 . 4.970 2.293 1.980 2.476 . 0 0 "[ .]" 1
646 1 42 VAL MG1 1 44 SER H 3.350 . 3.350 2.669 2.350 2.882 . 0 0 "[ .]" 1
647 1 30 TRP HE3 1 59 ALA MB 5.500 . 5.500 2.086 1.859 2.951 0.041 3 0 "[ .]" 1
648 1 70 VAL HB 1 72 PHE QE 4.080 . 4.080 2.625 2.018 3.006 . 0 0 "[ .]" 1
649 1 30 TRP HE3 1 31 VAL QG 5.500 . 5.500 4.738 4.613 4.856 . 0 0 "[ .]" 1
650 1 36 LEU QD 1 54 SER H 5.500 . 5.500 3.752 3.322 4.382 . 0 0 "[ .]" 1
651 1 36 LEU QD 1 41 SER H 5.500 . 5.500 3.855 3.386 4.123 . 0 0 "[ .]" 1
652 1 18 PHE QD 1 80 THR MG 5.500 . 5.500 3.390 2.672 4.099 . 0 0 "[ .]" 1
653 1 18 PHE QE 1 80 THR MG 4.970 . 4.970 2.311 2.040 2.686 . 0 0 "[ .]" 1
654 1 14 TRP HZ3 1 19 ASN HB2 5.500 . 5.500 2.272 2.071 2.560 . 0 0 "[ .]" 1
655 1 17 ARG QG 1 73 TYR QD 4.080 . 4.080 3.304 2.521 4.055 . 0 0 "[ .]" 1
656 1 30 TRP HE3 1 32 VAL HB 4.510 . 4.510 3.186 2.141 3.658 . 0 0 "[ .]" 1
657 1 74 LYS H 1 74 LYS QG 3.350 . 3.350 2.584 1.917 3.415 0.065 4 0 "[ .]" 1
658 1 36 LEU H 1 36 LEU HG 5.500 . 5.500 2.308 1.864 4.050 0.036 2 0 "[ .]" 1
659 1 34 LEU QD 1 50 LEU QD 4.970 . 4.970 2.994 2.331 3.760 . 0 0 "[ .]" 1
660 1 50 LEU QD 1 70 VAL QG 4.970 . 4.970 2.187 1.887 2.769 0.013 1 0 "[ .]" 1
661 1 34 LEU QD 1 36 LEU HG 5.500 . 5.500 4.441 4.132 4.742 . 0 0 "[ .]" 1
662 1 24 VAL MG2 1 30 TRP QB 5.500 . 5.500 4.903 2.886 5.474 . 0 0 "[ .]" 1
663 1 61 PRO QB 1 61 PRO QG 4.970 . 4.970 1.981 1.980 1.981 . 0 0 "[ .]" 1
664 1 43 GLN HB2 1 43 GLN QG 3.350 . 3.350 2.198 2.169 2.273 . 0 0 "[ .]" 1
665 1 9 VAL MG1 1 21 THR HB 5.500 . 5.500 4.081 3.578 4.924 . 0 0 "[ .]" 1
666 1 21 THR MG 1 22 TYR HA 5.500 . 5.500 4.005 3.640 4.342 . 0 0 "[ .]" 1
667 1 21 THR MG 1 69 GLY QA 4.970 . 4.970 3.781 3.665 4.008 . 0 0 "[ .]" 1
668 1 21 THR HA 1 21 THR MG 2.750 . 2.750 2.382 2.287 2.433 . 0 0 "[ .]" 1
669 1 20 VAL MG1 1 22 TYR HA 5.500 . 5.500 4.235 3.983 4.705 . 0 0 "[ .]" 1
670 1 20 VAL MG1 1 21 THR HA 4.970 . 4.970 4.087 4.006 4.368 . 0 0 "[ .]" 1
671 1 61 PRO QD 1 61 PRO QG 4.970 . 4.970 1.969 1.968 1.969 . 0 0 "[ .]" 1
672 1 31 VAL QG 1 58 THR MG 2.500 . 2.500 2.414 1.877 2.559 0.059 1 0 "[ .]" 1
673 1 36 LEU QD 1 36 LEU HG 2.500 . 2.500 1.902 1.888 1.916 0.012 4 0 "[ .]" 1
674 1 36 LEU QD 1 40 GLN HB2 4.080 . 4.080 2.831 2.340 3.529 . 0 0 "[ .]" 1
675 1 17 ARG QB 1 71 THR MG 3.700 . 3.700 2.405 2.106 2.574 . 0 0 "[ .]" 1
676 1 34 LEU HB3 1 36 LEU HG 5.500 . 5.500 3.869 3.581 4.795 . 0 0 "[ .]" 1
677 1 42 VAL HB 1 42 VAL MG2 2.500 . 2.500 2.141 2.125 2.153 . 0 0 "[ .]" 1
678 1 8 ALA MB 1 20 VAL MG2 4.510 . 4.510 4.531 4.519 4.539 0.029 4 0 "[ .]" 1
679 1 34 LEU HG 1 83 ALA MB 4.970 . 4.970 3.396 2.825 4.381 . 0 0 "[ .]" 1
680 1 32 VAL HB 1 32 VAL QG 2.500 . 2.500 1.903 1.902 1.906 . 0 0 "[ .]" 1
681 1 33 THR MG 1 58 THR HA 5.500 . 5.500 3.978 3.443 4.452 . 0 0 "[ .]" 1
682 1 32 VAL QG 1 84 THR HB 2.500 . 2.500 2.818 2.781 2.840 0.340 3 0 "[ .]" 1
683 1 32 VAL QG 1 33 THR HA 3.040 . 3.040 3.238 3.171 3.270 0.230 3 0 "[ .]" 1
684 1 7 SER QB 1 9 VAL MG2 4.970 . 4.970 3.037 2.914 3.259 . 0 0 "[ .]" 1
685 1 29 SER HA 1 31 VAL QG 4.970 . 4.970 4.650 3.923 5.067 0.097 4 0 "[ .]" 1
686 1 9 VAL MG2 1 11 GLY QA 4.970 . 4.970 4.903 4.779 5.240 0.270 1 0 "[ .]" 1
687 1 36 LEU QD 1 54 SER HA 2.500 . 2.500 2.250 1.968 2.501 0.001 4 0 "[ .]" 1
688 1 42 VAL MG2 1 53 SER HA 2.750 . 2.750 2.607 2.335 2.730 . 0 0 "[ .]" 1
689 1 21 THR HB 1 21 THR MG 2.750 . 2.750 2.121 2.105 2.145 . 0 0 "[ .]" 1
690 1 22 TYR HB2 1 68 PHE QE 5.500 . 5.500 2.685 2.010 2.889 . 0 0 "[ .]" 1
691 1 32 VAL HB 1 68 PHE QE 5.500 . 5.500 5.454 5.207 5.521 0.021 5 0 "[ .]" 1
692 1 17 ARG HA 1 17 ARG QB 3.350 . 3.350 2.236 2.170 2.474 . 0 0 "[ .]" 1
693 1 17 ARG HA 1 17 ARG QG 3.040 . 3.040 2.895 2.044 3.259 0.219 3 0 "[ .]" 1
694 1 24 VAL MG2 1 66 ASN HA 5.500 . 5.500 3.613 2.922 4.409 . 0 0 "[ .]" 1
695 1 36 LEU QD 1 41 SER HA 2.750 . 2.750 2.729 2.685 2.756 0.006 3 0 "[ .]" 1
696 1 41 SER HA 1 42 VAL HB 5.500 . 5.500 4.769 4.683 4.843 . 0 0 "[ .]" 1
697 1 24 VAL HB 1 66 ASN HA 5.500 . 5.500 2.570 2.283 3.010 . 0 0 "[ .]" 1
698 1 86 ALA HA 1 86 ALA MB 2.500 . 2.500 2.110 2.108 2.111 . 0 0 "[ .]" 1
699 1 41 SER HA 1 54 SER QB 5.500 . 5.500 3.386 2.199 4.390 . 0 0 "[ .]" 1
700 1 47 ASN QB 1 68 PHE HA 2.500 . 2.500 1.912 1.893 1.976 0.007 3 0 "[ .]" 1
701 1 45 SER HA 1 45 SER QB 3.700 . 3.700 2.244 2.183 2.424 . 0 0 "[ .]" 1
702 1 30 TRP HA 1 30 TRP QB 3.350 . 3.350 2.437 2.188 2.501 . 0 0 "[ .]" 1
703 1 29 SER HA 1 29 SER QB 3.040 . 3.040 2.399 2.335 2.538 . 0 0 "[ .]" 1
704 1 10 ARG HA 1 10 ARG QD 4.510 . 4.510 3.604 3.020 4.410 . 0 0 "[ .]" 1
705 1 87 THR HB 1 87 THR MG 2.500 . 2.500 2.141 2.137 2.144 . 0 0 "[ .]" 1
706 1 1 THR HB 1 1 THR MG 2.500 . 2.500 2.117 2.103 2.145 . 0 0 "[ .]" 1
707 1 20 VAL MG1 1 21 THR HB 5.500 . 5.500 4.173 4.020 4.305 . 0 0 "[ .]" 1
708 1 10 ARG QD 1 20 VAL MG1 5.500 . 5.500 5.164 4.699 5.521 0.021 1 0 "[ .]" 1
709 1 43 GLN HB2 1 71 THR HB 5.500 . 5.500 3.514 3.408 3.574 . 0 0 "[ .]" 1
710 1 9 VAL MG1 1 11 GLY QA 5.500 . 5.500 4.121 3.811 4.937 . 0 0 "[ .]" 1
711 1 78 SER QB 1 79 ALA MB 4.080 . 4.080 3.819 3.212 4.098 0.018 1 0 "[ .]" 1
712 1 14 TRP HB3 1 15 ALA MB 5.500 . 5.500 3.459 3.241 4.006 . 0 0 "[ .]" 1
713 1 9 VAL HB 1 21 THR HB 4.080 . 4.080 2.732 2.217 3.537 . 0 0 "[ .]" 1
714 1 13 GLU QB 1 18 PHE QB 3.350 . 3.350 2.402 1.913 3.428 0.078 2 0 "[ .]" 1
715 1 47 ASN QB 1 68 PHE QB 4.510 . 4.510 2.624 2.369 3.040 . 0 0 "[ .]" 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 69
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 17.439
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0337
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0727
_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 2 GLY 0.000 0.000 . 0 "[ .]"
1 4 CYS 0.000 0.000 . 0 "[ .]"
1 5 SER 0.027 0.027 3 0 "[ .]"
1 6 VAL 0.984 0.122 3 0 "[ .]"
1 8 ALA 0.000 0.000 . 0 "[ .]"
1 9 VAL 0.646 0.146 2 0 "[ .]"
1 10 ARG 0.612 0.146 2 0 "[ .]"
1 11 GLY 0.612 0.146 2 0 "[ .]"
1 12 GLU 0.015 0.015 2 0 "[ .]"
1 13 GLU 0.015 0.015 2 0 "[ .]"
1 14 TRP 0.000 0.000 . 0 "[ .]"
1 17 ARG 0.073 0.029 2 0 "[ .]"
1 18 PHE 0.073 0.029 2 0 "[ .]"
1 19 ASN 0.000 0.000 . 0 "[ .]"
1 20 VAL 0.000 0.000 . 0 "[ .]"
1 21 THR 0.000 0.000 . 0 "[ .]"
1 22 TYR 0.035 0.029 1 0 "[ .]"
1 23 SER 0.000 0.000 . 0 "[ .]"
1 24 VAL 0.000 0.000 . 0 "[ .]"
1 25 SER 0.000 0.000 . 0 "[ .]"
1 26 GLY 0.000 0.000 . 0 "[ .]"
1 27 SER 0.008 0.008 4 0 "[ .]"
1 28 SER 0.008 0.008 4 0 "[ .]"
1 30 TRP 0.191 0.067 1 0 "[ .]"
1 31 VAL 0.380 0.152 3 0 "[ .]"
1 32 VAL 1.302 0.152 3 0 "[ .]"
1 33 THR 0.000 0.000 . 0 "[ .]"
1 34 LEU 0.000 0.000 . 0 "[ .]"
1 35 GLY 0.000 0.000 . 0 "[ .]"
1 36 LEU 0.000 0.000 . 0 "[ .]"
1 37 ASN 0.000 0.000 . 0 "[ .]"
1 40 GLN 0.000 0.000 . 0 "[ .]"
1 42 VAL 0.005 0.005 4 0 "[ .]"
1 44 SER 0.000 0.000 . 0 "[ .]"
1 45 SER 0.004 0.004 2 0 "[ .]"
1 46 TRP 0.000 0.000 . 0 "[ .]"
1 47 ASN 0.000 0.000 . 0 "[ .]"
1 48 ALA 0.000 0.000 . 0 "[ .]"
1 49 ALA 0.000 0.000 . 0 "[ .]"
1 50 LEU 0.902 0.202 5 0 "[ .]"
1 51 THR 0.007 0.007 1 0 "[ .]"
1 52 GLY 0.004 0.004 2 0 "[ .]"
1 53 SER 0.000 0.000 . 0 "[ .]"
1 54 SER 0.005 0.005 4 0 "[ .]"
1 56 THR 0.000 0.000 . 0 "[ .]"
1 57 VAL 0.005 0.005 4 0 "[ .]"
1 58 THR 0.000 0.000 . 0 "[ .]"
1 60 ARG 0.000 0.000 . 0 "[ .]"
1 66 ASN 0.157 0.067 1 0 "[ .]"
1 67 SER 0.000 0.000 . 0 "[ .]"
1 68 PHE 0.000 0.000 . 0 "[ .]"
1 69 GLY 0.000 0.000 . 0 "[ .]"
1 70 VAL 0.000 0.000 . 0 "[ .]"
1 71 THR 0.000 0.000 . 0 "[ .]"
1 72 PHE 0.073 0.029 2 0 "[ .]"
1 73 TYR 0.000 0.000 . 0 "[ .]"
1 74 LYS 0.000 0.000 . 0 "[ .]"
1 75 ASN 0.000 0.000 . 0 "[ .]"
1 76 GLY 0.000 0.000 . 0 "[ .]"
1 77 SER 0.000 0.000 . 0 "[ .]"
1 79 ALA 0.007 0.007 1 0 "[ .]"
1 80 THR 0.346 0.165 5 0 "[ .]"
1 81 PRO 0.000 0.000 . 0 "[ .]"
1 82 GLY 0.000 0.000 . 0 "[ .]"
1 83 ALA 0.126 0.050 3 0 "[ .]"
1 84 THR 0.711 0.122 3 0 "[ .]"
1 85 CYS 0.147 0.094 1 0 "[ .]"
1 86 ALA 0.000 0.000 . 0 "[ .]"
1 87 THR 0.000 0.000 . 0 "[ .]"
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 30 TRP HD1 1 30 TRP HE1 2.500 . 2.500 2.513 2.409 2.567 0.067 1 0 "[ .]" 2
2 1 50 LEU H 1 50 LEU QB 2.500 . 2.500 2.341 2.204 2.396 . 0 0 "[ .]" 2
3 1 32 VAL QG 1 34 LEU H 5.500 . 5.500 3.160 2.821 3.652 . 0 0 "[ .]" 2
4 1 35 GLY H 1 36 LEU H 5.500 . 5.500 3.623 3.467 3.767 . 0 0 "[ .]" 2
5 1 42 VAL MG1 1 56 THR H 6.000 2.400 6.000 4.447 4.043 4.778 . 0 0 "[ .]" 2
6 1 4 CYS QB 1 25 SER H 6.000 2.400 6.000 4.956 4.421 5.185 . 0 0 "[ .]" 2
7 1 24 VAL HB 1 25 SER H 3.350 . 3.350 2.321 2.006 2.484 . 0 0 "[ .]" 2
8 1 42 VAL H 1 53 SER HA 3.700 . 3.700 3.005 2.829 3.258 . 0 0 "[ .]" 2
9 1 49 ALA HA 1 60 ARG H 3.700 . 3.700 2.946 2.914 2.968 . 0 0 "[ .]" 2
10 1 40 GLN HA 1 73 TYR H 6.000 2.400 6.000 3.914 3.574 4.291 . 0 0 "[ .]" 2
11 1 18 PHE QR 1 20 VAL H 6.000 2.400 6.000 3.986 3.145 4.861 . 0 0 "[ .]" 2
12 1 74 LYS H 1 74 LYS QB 3.700 . 3.700 2.775 2.188 3.073 . 0 0 "[ .]" 2
13 1 13 GLU H 1 19 ASN H 6.000 2.400 6.000 3.962 3.785 4.121 . 0 0 "[ .]" 2
14 1 12 GLU QG 1 13 GLU H 3.040 . 3.040 2.870 2.693 3.055 0.015 2 0 "[ .]" 2
15 1 51 THR H 1 52 GLY QA 6.000 2.400 6.000 3.729 3.501 3.936 . 0 0 "[ .]" 2
16 1 50 LEU QB 1 51 THR H 2.750 . 2.750 2.516 2.302 2.680 . 0 0 "[ .]" 2
17 1 26 GLY QA 1 28 SER H 3.700 . 3.700 3.035 2.357 3.357 . 0 0 "[ .]" 2
18 1 27 SER QB 1 28 SER H 4.510 . 4.510 2.372 1.892 2.861 0.008 4 0 "[ .]" 2
19 1 36 LEU HB3 1 37 ASN H 3.350 . 3.350 2.498 2.084 3.278 . 0 0 "[ .]" 2
20 1 31 VAL H 1 31 VAL HB 3.040 . 3.040 3.083 2.957 3.192 0.152 3 0 "[ .]" 2
21 1 50 LEU QB 1 58 THR H 6.000 2.400 6.000 4.353 3.588 5.430 . 0 0 "[ .]" 2
22 1 4 CYS H 1 5 SER HA 6.000 2.400 6.000 4.144 3.469 4.925 . 0 0 "[ .]" 2
23 1 74 LYS QB 1 77 SER H 5.500 . 5.500 2.435 2.023 3.130 . 0 0 "[ .]" 2
24 1 17 ARG QD 1 18 PHE H 6.000 2.400 6.000 4.228 3.629 4.476 . 0 0 "[ .]" 2
25 1 17 ARG QG 1 18 PHE H 3.350 . 3.350 3.365 3.350 3.379 0.029 2 0 "[ .]" 2
26 1 42 VAL MG1 1 54 SER H 3.350 . 3.350 2.396 1.895 3.233 0.005 4 0 "[ .]" 2
27 1 4 CYS H 1 5 SER H 5.500 . 5.500 4.047 3.438 4.385 . 0 0 "[ .]" 2
28 1 9 VAL HB 1 11 GLY H 3.040 . 3.040 3.162 3.142 3.186 0.146 2 0 "[ .]" 2
29 1 74 LYS QB 1 75 ASN H 3.350 . 3.350 2.793 1.948 3.181 . 0 0 "[ .]" 2
30 1 45 SER QB 1 48 ALA H 6.000 2.400 6.000 3.582 3.493 3.704 . 0 0 "[ .]" 2
31 1 6 VAL QG 1 84 THR H 3.350 . 3.350 1.797 1.778 1.821 0.122 3 0 "[ .]" 2
32 1 25 SER QB 1 26 GLY H 3.040 . 3.040 2.390 2.228 2.507 . 0 0 "[ .]" 2
33 1 33 THR HB 1 35 GLY H 6.000 2.400 6.000 4.442 4.305 4.577 . 0 0 "[ .]" 2
34 1 42 VAL HA 1 44 SER H 4.510 . 4.510 3.801 3.431 3.982 . 0 0 "[ .]" 2
35 1 42 VAL MG2 1 44 SER H 4.510 . 4.510 3.719 3.573 3.911 . 0 0 "[ .]" 2
36 1 36 LEU HA 1 40 GLN QE 6.000 2.400 6.000 3.163 2.726 3.786 . 0 0 "[ .]" 2
37 1 45 SER QB 1 69 GLY H 4.510 . 4.510 3.068 2.986 3.145 . 0 0 "[ .]" 2
38 1 48 ALA MB 1 69 GLY H 5.500 . 5.500 3.746 3.646 3.805 . 0 0 "[ .]" 2
39 1 17 ARG QD 1 72 PHE H 5.500 . 5.500 3.749 3.722 3.792 . 0 0 "[ .]" 2
40 1 9 VAL MG2 1 23 SER H 5.500 . 5.500 3.468 3.295 3.601 . 0 0 "[ .]" 2
41 1 80 THR H 1 80 THR HA 2.500 . 2.500 2.530 2.307 2.665 0.165 5 0 "[ .]" 2
42 1 18 PHE QR 1 74 LYS H 6.000 2.400 6.000 4.166 3.275 4.503 . 0 0 "[ .]" 2
43 1 74 LYS QB 1 76 GLY H 5.500 . 5.500 2.653 2.205 3.136 . 0 0 "[ .]" 2
44 1 5 SER H 1 85 CYS HB2 4.970 . 4.970 4.056 3.329 4.997 0.027 3 0 "[ .]" 2
45 1 76 GLY QA 1 77 SER H 3.700 . 3.700 2.336 2.153 2.526 . 0 0 "[ .]" 2
46 1 70 VAL QG 1 72 PHE HZ 3.350 . 3.350 2.431 2.392 2.514 . 0 0 "[ .]" 2
47 1 70 VAL QG 1 72 PHE QE 3.040 . 3.040 2.426 2.327 2.519 . 0 0 "[ .]" 2
48 1 70 VAL QG 1 72 PHE QD 3.700 . 3.700 2.710 2.515 2.843 . 0 0 "[ .]" 2
49 1 53 SER HA 1 54 SER H 3.040 . 3.040 2.601 2.527 2.718 . 0 0 "[ .]" 2
50 1 31 VAL HB 1 32 VAL H 3.040 . 3.040 2.532 2.159 2.797 . 0 0 "[ .]" 2
51 1 26 GLY QA 1 27 SER H 3.700 . 3.700 2.382 2.141 2.584 . 0 0 "[ .]" 2
52 1 42 VAL MG1 1 72 PHE QE 5.500 . 5.500 3.936 3.476 4.107 . 0 0 "[ .]" 2
53 1 57 VAL MG1 1 72 PHE QE 4.970 . 4.970 2.684 2.525 2.875 . 0 0 "[ .]" 2
54 1 50 LEU QB 1 50 LEU QD 2.500 . 2.500 1.720 1.698 1.745 0.202 5 0 "[ .]" 2
55 1 21 THR MG 1 23 SER HB3 4.080 . 4.080 3.257 2.974 3.561 . 0 0 "[ .]" 2
56 1 6 VAL QG 1 83 ALA MB 2.500 . 2.500 1.903 1.850 2.040 0.050 3 0 "[ .]" 2
57 1 6 VAL QG 1 85 CYS HA 3.350 . 3.350 3.240 2.996 3.444 0.094 1 0 "[ .]" 2
58 1 6 VAL QG 1 84 THR HA 3.350 . 3.350 3.378 3.313 3.424 0.074 3 0 "[ .]" 2
59 1 8 ALA HA 1 9 VAL MG2 4.970 . 4.970 3.472 3.264 3.634 . 0 0 "[ .]" 2
60 1 22 TYR HB2 1 22 TYR QD 2.750 . 2.750 2.302 2.201 2.396 . 0 0 "[ .]" 2
61 1 74 LYS HA 1 74 LYS QB 3.700 . 3.700 2.195 2.119 2.303 . 0 0 "[ .]" 2
62 1 45 SER QB 1 50 LEU QD 4.510 . 4.510 2.308 1.896 2.494 0.004 2 0 "[ .]" 2
63 1 12 GLU HB2 1 14 TRP HH2 4.080 . 4.080 2.813 2.268 3.436 . 0 0 "[ .]" 2
64 1 4 CYS QB 1 31 VAL QG 5.500 . 5.500 4.000 2.711 4.696 . 0 0 "[ .]" 2
65 1 9 VAL MG1 1 22 TYR HA 3.700 . 3.700 3.493 3.196 3.729 0.029 1 0 "[ .]" 2
66 1 19 ASN HB2 1 71 THR HA 5.500 . 5.500 2.885 2.770 2.944 . 0 0 "[ .]" 2
67 1 30 TRP HA 1 30 TRP QB 3.040 . 3.040 2.424 2.183 2.488 . 0 0 "[ .]" 2
68 1 51 THR HB 1 51 THR MG 2.500 . 2.500 1.900 1.893 1.904 0.007 1 0 "[ .]" 2
69 1 2 GLY HA3 1 83 ALA MB 3.700 . 3.700 3.452 3.127 3.694 . 0 0 "[ .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 52
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 13.936
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0306
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.0387
_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 7 SER 0.043 0.019 4 0 "[ .]"
1 9 VAL 0.574 0.101 3 0 "[ .]"
1 12 GLU 0.000 0.000 . 0 "[ .]"
1 14 TRP 0.016 0.014 2 0 "[ .]"
1 16 ASP 0.003 0.003 3 0 "[ .]"
1 17 ARG 0.016 0.014 2 0 "[ .]"
1 18 PHE 0.050 0.036 2 0 "[ .]"
1 19 ASN 0.000 0.000 . 0 "[ .]"
1 20 VAL 0.042 0.020 2 0 "[ .]"
1 21 THR 0.574 0.101 3 0 "[ .]"
1 22 TYR 0.074 0.020 3 0 "[ .]"
1 23 SER 0.043 0.019 4 0 "[ .]"
1 24 VAL 0.015 0.011 4 0 "[ .]"
1 32 VAL 0.434 0.114 1 0 "[ .]"
1 33 THR 1.113 0.187 5 0 "[ .]"
1 34 LEU 0.139 0.042 1 0 "[ .]"
1 35 GLY 0.235 0.061 4 0 "[ .]"
1 41 SER 0.000 0.000 . 0 "[ .]"
1 44 SER 0.000 0.000 . 0 "[ .]"
1 46 TRP 0.036 0.011 5 0 "[ .]"
1 49 ALA 0.005 0.005 3 0 "[ .]"
1 51 THR 0.008 0.008 5 0 "[ .]"
1 57 VAL 0.139 0.042 1 0 "[ .]"
1 58 THR 0.008 0.008 5 0 "[ .]"
1 59 ALA 0.434 0.114 1 0 "[ .]"
1 60 ARG 0.005 0.005 3 0 "[ .]"
1 66 ASN 0.015 0.011 4 0 "[ .]"
1 68 PHE 0.074 0.020 3 0 "[ .]"
1 69 GLY 0.036 0.011 5 0 "[ .]"
1 70 VAL 0.042 0.020 2 0 "[ .]"
1 71 THR 0.000 0.000 . 0 "[ .]"
1 72 PHE 0.050 0.036 2 0 "[ .]"
1 73 TYR 0.000 0.000 . 0 "[ .]"
1 74 LYS 0.003 0.003 3 0 "[ .]"
1 82 GLY 0.235 0.061 4 0 "[ .]"
1 84 THR 1.113 0.187 5 0 "[ .]"
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 7 SER H 1 23 SER O 2.300 . 2.500 2.350 2.096 2.519 0.019 4 0 "[ .]" 3
2 1 7 SER N 1 23 SER O 3.300 2.500 3.500 3.009 2.729 3.406 . 0 0 "[ .]" 3
3 1 18 PHE H 1 72 PHE O 2.300 . 2.500 2.335 2.105 2.510 0.010 5 0 "[ .]" 3
4 1 18 PHE N 1 72 PHE O 3.300 2.500 3.500 3.159 2.557 3.344 . 0 0 "[ .]" 3
5 1 20 VAL H 1 70 VAL O 2.300 . 2.500 2.457 2.321 2.520 0.020 2 0 "[ .]" 3
6 1 20 VAL N 1 70 VAL O 3.300 2.500 3.500 3.227 2.966 3.354 . 0 0 "[ .]" 3
7 1 7 SER O 1 23 SER H 2.300 . 2.500 2.366 2.229 2.502 0.002 5 0 "[ .]" 3
8 1 7 SER O 1 23 SER N 3.300 2.500 3.500 3.221 3.091 3.341 . 0 0 "[ .]" 3
9 1 33 THR H 1 84 THR O 2.300 . 2.500 2.673 2.657 2.687 0.187 5 0 "[ .]" 3
10 1 33 THR N 1 84 THR O 3.300 2.500 3.500 3.518 3.456 3.596 0.096 2 0 "[ .]" 3
11 1 51 THR O 1 58 THR H 2.300 . 2.500 2.480 2.437 2.508 0.008 5 0 "[ .]" 3
12 1 51 THR O 1 58 THR N 3.300 2.500 3.500 3.336 3.295 3.412 . 0 0 "[ .]" 3
13 1 32 VAL O 1 59 ALA H 2.300 . 2.500 2.587 2.544 2.614 0.114 1 0 "[ .]" 3
14 1 32 VAL O 1 59 ALA N 3.300 2.500 3.500 3.425 3.383 3.456 . 0 0 "[ .]" 3
15 1 22 TYR O 1 68 PHE H 2.300 . 2.500 2.424 2.100 2.520 0.020 3 0 "[ .]" 3
16 1 22 TYR O 1 68 PHE N 3.300 2.500 3.500 3.273 3.019 3.413 . 0 0 "[ .]" 3
17 1 20 VAL O 1 70 VAL H 2.300 . 2.500 2.450 2.359 2.506 0.006 3 0 "[ .]" 3
18 1 20 VAL O 1 70 VAL N 3.300 2.500 3.500 3.357 3.279 3.438 . 0 0 "[ .]" 3
19 1 18 PHE O 1 72 PHE H 2.300 . 2.500 2.312 2.104 2.536 0.036 2 0 "[ .]" 3
20 1 18 PHE O 1 72 PHE N 3.300 2.500 3.500 3.104 2.919 3.326 . 0 0 "[ .]" 3
21 1 33 THR O 1 84 THR H 2.300 . 2.500 2.461 2.209 2.534 0.034 3 0 "[ .]" 3
22 1 33 THR O 1 84 THR N 3.300 2.500 3.500 3.216 2.745 3.384 . 0 0 "[ .]" 3
23 1 14 TRP H 1 17 ARG O 2.300 . 2.500 2.426 2.127 2.514 0.014 2 0 "[ .]" 3
24 1 14 TRP N 1 17 ARG O 3.300 2.500 3.500 3.028 2.609 3.224 . 0 0 "[ .]" 3
25 1 12 GLU O 1 19 ASN H 2.300 . 2.500 2.209 2.123 2.414 . 0 0 "[ .]" 3
26 1 12 GLU O 1 19 ASN N 3.300 2.500 3.500 2.831 2.527 3.086 . 0 0 "[ .]" 3
27 1 9 VAL O 1 21 THR H 2.300 . 2.500 2.534 2.272 2.601 0.101 3 0 "[ .]" 3
28 1 9 VAL O 1 21 THR N 3.300 2.500 3.500 3.474 3.193 3.555 0.055 3 0 "[ .]" 3
29 1 24 VAL H 1 66 ASN O 2.300 . 2.500 2.350 2.101 2.511 0.011 4 0 "[ .]" 3
30 1 24 VAL N 1 66 ASN O 3.300 2.500 3.500 3.026 2.886 3.387 . 0 0 "[ .]" 3
31 1 34 LEU H 1 57 VAL O 2.300 . 2.500 2.095 2.087 2.103 . 0 0 "[ .]" 3
32 1 34 LEU N 1 57 VAL O 3.300 2.500 3.500 2.939 2.647 3.040 . 0 0 "[ .]" 3
33 1 22 TYR H 1 68 PHE O 2.300 . 2.500 2.444 2.337 2.515 0.015 2 0 "[ .]" 3
34 1 22 TYR N 1 68 PHE O 3.300 2.500 3.500 3.306 3.206 3.486 . 0 0 "[ .]" 3
35 1 35 GLY H 1 82 GLY O 2.300 . 2.500 2.542 2.532 2.561 0.061 4 0 "[ .]" 3
36 1 35 GLY N 1 82 GLY O 3.300 2.500 3.500 3.503 3.491 3.510 0.010 4 0 "[ .]" 3
37 1 46 TRP H 1 69 GLY O 2.300 . 2.500 2.454 2.385 2.508 0.008 3 0 "[ .]" 3
38 1 46 TRP N 1 69 GLY O 3.300 2.500 3.500 3.303 3.245 3.357 . 0 0 "[ .]" 3
39 1 49 ALA H 1 60 ARG O 2.300 . 2.500 2.390 2.109 2.505 0.005 3 0 "[ .]" 3
40 1 49 ALA N 1 60 ARG O 3.300 2.500 3.500 3.304 2.983 3.439 . 0 0 "[ .]" 3
41 1 51 THR H 1 58 THR O 2.300 . 2.500 2.196 2.105 2.322 . 0 0 "[ .]" 3
42 1 51 THR N 1 58 THR O 3.300 2.500 3.500 2.883 2.770 2.990 . 0 0 "[ .]" 3
43 1 34 LEU O 1 57 VAL H 2.300 . 2.500 2.528 2.509 2.542 0.042 1 0 "[ .]" 3
44 1 34 LEU O 1 57 VAL N 3.300 2.500 3.500 3.416 3.360 3.468 . 0 0 "[ .]" 3
45 1 46 TRP O 1 69 GLY H 2.300 . 2.500 2.505 2.498 2.511 0.011 5 0 "[ .]" 3
46 1 46 TRP O 1 69 GLY N 3.300 2.500 3.500 3.371 3.321 3.426 . 0 0 "[ .]" 3
47 1 44 SER O 1 71 THR H 2.300 . 2.500 2.219 2.103 2.474 . 0 0 "[ .]" 3
48 1 44 SER O 1 71 THR N 3.300 2.500 3.500 3.114 3.032 3.204 . 0 0 "[ .]" 3
49 1 41 SER O 1 73 TYR H 2.300 . 2.500 2.361 2.155 2.496 . 0 0 "[ .]" 3
50 1 41 SER O 1 73 TYR N 3.300 2.500 3.500 3.253 3.026 3.393 . 0 0 "[ .]" 3
51 1 16 ASP O 1 74 LYS H 2.300 . 2.500 2.361 2.212 2.503 0.003 3 0 "[ .]" 3
52 1 16 ASP O 1 74 LYS N 3.300 2.500 3.500 3.264 3.074 3.443 . 0 0 "[ .]" 3
stop_
save_
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