NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449286 |
2orl   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2orl
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 4
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 934.627
_Distance_constraint_stats_list.Viol_max 1.635
_Distance_constraint_stats_list.Viol_rms 0.6533
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3739
_Distance_constraint_stats_list.Viol_average_violations_only 1.4954
_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 66 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 67 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 68 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 104 LYS 37.385 1.635 22 25 [*-*******************+***]
3 1 4NL 37.385 1.635 22 25 [*-*******************+***]
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 67 ASN H 3 1 4NL H1 6.000 . 6.500 2.036 1.865 2.282 . 0 0 "[ . 1 . 2 .]" 1
2 1 68 ASN H 3 1 4NL H1 6.000 . 6.500 4.739 4.498 4.939 . 0 0 "[ . 1 . 2 .]" 1
3 1 104 LYS H 3 1 4NL H2 6.000 . 6.500 7.995 7.837 8.135 1.635 22 25 [*-*******************+***] 1
4 1 66 GLU H 3 1 4NL H2 6.000 . 6.500 5.827 5.447 6.384 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 463
_Distance_constraint_stats_list.Viol_count 3037
_Distance_constraint_stats_list.Viol_total 121617.406
_Distance_constraint_stats_list.Viol_max 8.798
_Distance_constraint_stats_list.Viol_rms 1.1477
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4203
_Distance_constraint_stats_list.Viol_average_violations_only 1.6018
_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 52.013 2.589 2 25 [*+*********************-*]
1 8 ALA 37.170 1.822 21 25 [***-****************+****]
1 9 LYS 10.044 0.419 12 0 "[ . 1 . 2 .]"
1 10 LYS 14.003 0.419 12 0 "[ . 1 . 2 .]"
1 11 GLY 147.941 4.985 11 25 [**********+************-*]
1 12 ALA 6.556 0.293 25 0 "[ . 1 . 2 .]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 LEU 30.560 1.583 14 25 [**********-**+***********]
1 15 PHE 77.083 1.792 15 25 [**********-***+**********]
1 16 LYS 33.412 1.583 14 25 [**********-**+***********]
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 18 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 19 CYS 177.541 3.729 21 25 [**********-*********+****]
1 20 LEU 49.146 1.792 15 25 [**************+******-***]
1 21 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 22 CYS 420.653 5.115 16 25 [***************+*-*******]
1 23 HIS 186.854 3.729 21 25 [*********-**********+****]
1 24 THR 283.956 5.012 10 25 [*********+***************]
1 25 VAL 118.014 3.799 10 25 [*********+******-********]
1 26 GLU 89.001 2.241 2 25 [*+**************-********]
1 27 LYS 29.965 1.073 2 21 "[*+ ******-*** ** *******]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 29 GLY 15.640 1.073 2 21 "[*+ ******-*** ** *******]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 32 LYS 35.565 1.195 21 25 [****************-***+****]
1 33 VAL 227.836 5.115 16 25 [***************+-********]
1 34 GLY 158.586 2.976 21 25 [**************-*****+****]
1 36 ASN 136.911 4.276 10 25 [***-*****+***************]
1 37 LEU 308.243 5.012 10 25 [***-*****+***************]
1 38 HIS 86.320 1.832 2 25 [*+*-*********************]
1 39 GLY 112.714 4.369 2 25 [*+*****************-*****]
1 40 ILE 17.198 0.712 3 25 [**+****************-*****]
1 41 PHE 0.026 0.012 5 0 "[ . 1 . 2 .]"
1 42 GLY 274.391 7.055 13 25 [************+**-*********]
1 43 ARG 24.590 1.008 2 25 [*+*************-*********]
1 44 HIS 282.826 7.928 23 25 [*****************-****+**]
1 45 SER 300.336 7.656 7 25 [******+*************-****]
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 47 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 48 ALA 64.632 2.842 6 25 [*****+****-**************]
1 49 GLU 16.469 0.867 6 23 "[*****+ -*1***************]"
1 50 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 51 TYR 81.059 2.842 6 25 [*****+*-*****************]
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 53 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 54 THR 225.467 4.338 25 25 [******-*****************+]
1 55 ASP 25.742 1.049 12 25 [*****-*****+*************]
1 56 ALA 55.421 1.424 6 25 [*****+*******************]
1 57 ASN 200.158 4.338 25 25 [***********-************+]
1 58 ILE 45.311 1.882 8 25 [******-+*****************]
1 59 LYS 0.083 0.081 9 0 "[ . 1 . 2 .]"
1 60 LYS 90.460 1.882 8 25 [******-+*****************]
1 61 ASN 223.762 7.656 7 25 [******+******************]
1 62 VAL 134.643 4.438 4 25 [***+*-*******************]
1 63 LEU 330.601 8.798 24 25 [**********-************+*]
1 64 TRP 458.592 7.055 13 25 [*****-******+************]
1 65 ASP 335.932 6.411 24 25 [****************-******+*]
1 66 GLU 23.311 0.557 6 21 "[*****+**** ** ** -** ****]"
1 67 ASN 81.548 1.676 17 25 [*-**************+********]
1 68 ASN 344.675 8.798 24 25 [****-******************+*]
1 69 MET 185.580 4.246 10 25 [*********+***-***********]
1 70 SER 123.672 5.610 11 25 [*-********+**************]
1 71 GLU 9.177 0.559 1 3 "[+ - 1 . * .]"
1 72 TYR 123.587 5.219 16 25 [**********-****+*********]
1 73 LEU 97.665 4.256 16 25 [***************+******-**]
1 74 THR 45.423 2.177 9 25 [**-*****+****************]
1 75 ASN 166.377 4.114 23 25 [************-*********+**]
1 77 LYS 58.376 2.702 7 25 [******+********-*********]
1 78 LYS 68.607 2.885 23 25 [************-*********+**]
1 79 TYR 232.937 5.219 16 25 [***************+*******-*]
1 80 ILE 83.847 3.328 12 25 [******-****+*************]
1 83 THR 132.142 3.328 12 25 [***********+***-*********]
1 84 LYS 18.146 0.736 19 25 [***-**************+******]
1 85 MET 77.876 1.927 15 25 [***********-**+**********]
1 86 ALA 12.058 0.545 6 14 "[*** *+ **1 -* * ** 2* * .]"
1 87 PHE 40.540 1.927 15 23 "[***-** *******+ *********]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 90 LEU 140.066 4.256 16 25 [**-************+*********]
1 91 LYS 9.649 0.597 16 2 "[ . 1 .+ 2 -.]"
1 92 LYS 409.199 4.512 23 25 [**********-***********+**]
1 93 GLU 61.135 0.746 13 25 [*******-****+************]
1 94 LYS 58.627 1.011 7 24 "[****-*+************** ***]"
1 95 ASP 285.996 4.107 23 25 [**********************+-*]
1 96 ARG 144.651 4.512 23 25 [********-*************+**]
1 97 ASN 20.985 0.738 20 24 "[*************-*** *+*****]"
1 98 ASP 178.049 4.985 11 25 [**********+************-*]
1 99 LEU 45.102 1.475 11 25 [********-*+**************]
1 100 ILE 127.257 5.610 11 25 [**********+**********-***]
1 101 THR 36.985 1.822 21 25 [***-****************+****]
1 102 TYR 18.163 0.521 11 1 "[ . 1+ . 2 .]"
1 103 LEU 9.923 0.515 3 2 "[ + . 1- . 2 .]"
1 104 LYS 16.910 0.521 11 1 "[ . 1+ . 2 .]"
1 105 LYS 24.063 0.515 3 2 "[ + . 1- . 2 .]"
1 106 ALA 19.580 0.404 25 0 "[ . 1 . 2 .]"
1 107 THR 94.792 4.369 2 25 [*+****************-******]
1 108 GLU 7.442 0.312 18 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 SER H 1 98 ASP HA 4.000 . 4.000 6.081 5.767 6.589 2.589 2 25 [*+*********************-*] 2
2 1 7 SER H 1 98 ASP QB 5.900 . 5.900 4.991 4.855 5.253 . 0 0 "[ . 1 . 2 .]" 2
3 1 8 ALA H 1 9 LYS H 5.500 . 5.500 4.223 4.126 4.277 . 0 0 "[ . 1 . 2 .]" 2
4 1 8 ALA H 1 10 LYS H 5.500 . 5.500 5.290 5.148 5.463 . 0 0 "[ . 1 . 2 .]" 2
5 1 8 ALA H 1 101 THR MG 6.500 . 6.500 7.979 7.759 8.322 1.822 21 25 [***-****************+****] 2
6 1 8 ALA HA 1 11 GLY H 5.000 . 5.000 4.911 4.779 5.068 0.068 16 0 "[ . 1 . 2 .]" 2
7 1 9 LYS H 1 10 LYS H 4.300 . 4.300 3.089 3.039 3.156 . 0 0 "[ . 1 . 2 .]" 2
8 1 9 LYS H 1 11 GLY H 5.500 . 5.500 4.425 4.362 4.508 . 0 0 "[ . 1 . 2 .]" 2
9 1 9 LYS HA 1 10 LYS H 3.200 . 3.200 3.602 3.587 3.619 0.419 12 0 "[ . 1 . 2 .]" 2
10 1 9 LYS HA 1 12 ALA H 5.500 . 5.500 4.038 3.654 4.324 . 0 0 "[ . 1 . 2 .]" 2
11 1 9 LYS QB 1 10 LYS H 5.600 . 5.600 2.873 2.616 3.520 . 0 0 "[ . 1 . 2 .]" 2
12 1 10 LYS H 1 11 GLY H 3.600 . 3.600 2.835 2.778 2.926 . 0 0 "[ . 1 . 2 .]" 2
13 1 10 LYS HA 1 11 GLY H 3.600 . 3.600 3.209 3.190 3.219 . 0 0 "[ . 1 . 2 .]" 2
14 1 10 LYS HA 1 12 ALA H 4.900 . 4.900 5.055 4.833 5.193 0.293 25 0 "[ . 1 . 2 .]" 2
15 1 10 LYS HA 1 13 THR H 5.000 . 5.000 4.032 3.891 4.176 . 0 0 "[ . 1 . 2 .]" 2
16 1 10 LYS QB 1 11 GLY H 5.700 . 5.700 3.608 3.593 3.634 . 0 0 "[ . 1 . 2 .]" 2
17 1 10 LYS QB 1 14 LEU H 6.500 . 6.500 6.200 6.035 6.378 . 0 0 "[ . 1 . 2 .]" 2
18 1 11 GLY H 1 12 ALA H 3.200 . 3.200 2.267 2.128 2.403 . 0 0 "[ . 1 . 2 .]" 2
19 1 11 GLY H 1 13 THR H 5.500 . 5.500 3.269 3.133 3.389 . 0 0 "[ . 1 . 2 .]" 2
20 1 11 GLY H 1 98 ASP QB 5.000 . 5.000 9.699 9.000 9.985 4.985 11 25 [**********+************-*] 2
21 1 11 GLY H 1 99 LEU HA 5.500 . 5.500 6.711 6.179 6.975 1.475 11 25 [**********+************-*] 2
22 1 12 ALA H 1 13 THR H 3.300 . 3.300 2.800 2.746 2.859 . 0 0 "[ . 1 . 2 .]" 2
23 1 12 ALA O 1 16 LYS H 2.400 . 2.400 2.397 2.012 2.663 0.263 2 0 "[ . 1 . 2 .]" 2
24 1 13 THR H 1 14 LEU H 3.300 . 3.300 2.971 2.896 3.044 . 0 0 "[ . 1 . 2 .]" 2
25 1 13 THR H 1 15 PHE H 5.500 . 5.500 4.352 4.274 4.448 . 0 0 "[ . 1 . 2 .]" 2
26 1 13 THR HA 1 16 LYS H 4.300 . 4.300 4.000 3.521 4.205 . 0 0 "[ . 1 . 2 .]" 2
27 1 14 LEU H 1 15 PHE H 3.100 . 3.100 2.916 2.738 3.016 . 0 0 "[ . 1 . 2 .]" 2
28 1 14 LEU H 1 16 LYS H 3.900 . 3.900 5.122 4.499 5.483 1.583 14 25 [**********-**+***********] 2
29 1 14 LEU HA 1 17 THR H 5.500 . 5.500 3.926 3.600 4.215 . 0 0 "[ . 1 . 2 .]" 2
30 1 15 PHE H 1 15 PHE HB3 3.200 . 3.200 3.502 3.403 3.599 0.399 3 0 "[ . 1 . 2 .]" 2
31 1 15 PHE H 1 15 PHE HB2 3.200 . 3.200 2.310 2.109 2.633 . 0 0 "[ . 1 . 2 .]" 2
32 1 15 PHE H 1 16 LYS H 3.100 . 3.100 2.971 2.651 3.118 0.018 23 0 "[ . 1 . 2 .]" 2
33 1 15 PHE H 1 19 CYS H 5.500 . 5.500 6.599 5.765 7.122 1.622 15 21 "[* -********** +* **** ***]" 2
34 1 15 PHE HA 1 19 CYS H 4.800 . 4.800 4.944 3.911 5.594 0.794 15 4 "[ . *- + 2 *.]" 2
35 1 15 PHE HB3 1 16 LYS H 4.800 . 4.800 2.722 2.177 3.536 . 0 0 "[ . 1 . 2 .]" 2
36 1 15 PHE HB2 1 16 LYS H 4.800 . 4.800 2.336 2.166 2.485 . 0 0 "[ . 1 . 2 .]" 2
37 1 15 PHE QB 1 16 LYS H 4.300 . 4.300 2.125 2.046 2.335 . 0 0 "[ . 1 . 2 .]" 2
38 1 15 PHE CG 1 16 LYS H 6.400 . 6.400 4.045 4.012 4.151 . 0 0 "[ . 1 . 2 .]" 2
39 1 15 PHE O 1 20 LEU H 2.400 . 2.400 3.779 3.205 4.192 1.792 15 25 [**************+******-***] 2
40 1 16 LYS H 1 16 LYS HB3 3.100 . 3.100 2.484 2.014 2.717 . 0 0 "[ . 1 . 2 .]" 2
41 1 16 LYS H 1 16 LYS HB2 3.100 . 3.100 2.531 2.314 3.170 0.070 15 0 "[ . 1 . 2 .]" 2
42 1 16 LYS H 1 17 THR H 3.400 . 3.400 2.933 2.728 3.075 . 0 0 "[ . 1 . 2 .]" 2
43 1 16 LYS H 1 20 LEU H 5.500 . 5.500 5.322 5.022 5.485 . 0 0 "[ . 1 . 2 .]" 2
44 1 16 LYS HA 1 18 ARG H 5.500 . 5.500 3.919 3.660 4.170 . 0 0 "[ . 1 . 2 .]" 2
45 1 16 LYS HA 1 20 LEU H 4.700 . 4.700 2.931 2.745 3.162 . 0 0 "[ . 1 . 2 .]" 2
46 1 16 LYS HB3 1 17 THR H 4.800 . 4.800 2.803 2.582 3.322 . 0 0 "[ . 1 . 2 .]" 2
47 1 16 LYS HB2 1 17 THR H 4.800 . 4.800 3.998 3.865 4.242 . 0 0 "[ . 1 . 2 .]" 2
48 1 16 LYS QB 1 17 THR H 4.000 . 4.000 2.749 2.546 3.204 . 0 0 "[ . 1 . 2 .]" 2
49 1 17 THR H 1 18 ARG H 3.900 . 3.900 2.838 2.748 2.989 . 0 0 "[ . 1 . 2 .]" 2
50 1 18 ARG H 1 19 CYS H 2.700 . 2.700 2.075 1.721 2.380 . 0 0 "[ . 1 . 2 .]" 2
51 1 18 ARG H 1 20 LEU H 5.000 . 5.000 3.474 2.936 3.841 . 0 0 "[ . 1 . 2 .]" 2
52 1 18 ARG HA 1 20 LEU H 5.500 . 5.500 4.393 4.076 4.768 . 0 0 "[ . 1 . 2 .]" 2
53 1 19 CYS H 1 19 CYS HB3 4.000 . 4.000 3.745 3.484 3.846 . 0 0 "[ . 1 . 2 .]" 2
54 1 19 CYS H 1 19 CYS HB2 4.000 . 4.000 2.615 2.221 2.777 . 0 0 "[ . 1 . 2 .]" 2
55 1 19 CYS H 1 19 CYS QB 3.800 . 3.800 2.567 2.197 2.716 . 0 0 "[ . 1 . 2 .]" 2
56 1 19 CYS H 1 20 LEU H 2.800 . 2.800 1.886 1.690 2.390 . 0 0 "[ . 1 . 2 .]" 2
57 1 19 CYS H 1 20 LEU HA 4.700 . 4.700 4.625 4.469 5.103 0.403 3 0 "[ . 1 . 2 .]" 2
58 1 19 CYS H 1 20 LEU QB 5.900 . 5.900 4.393 4.235 4.719 . 0 0 "[ . 1 . 2 .]" 2
59 1 19 CYS HA 1 21 GLN H 5.500 . 5.500 5.056 4.616 5.318 . 0 0 "[ . 1 . 2 .]" 2
60 1 19 CYS HB3 1 20 LEU H 4.600 . 4.600 3.717 3.387 4.068 . 0 0 "[ . 1 . 2 .]" 2
61 1 19 CYS HB2 1 20 LEU H 4.600 . 4.600 2.937 2.603 3.373 . 0 0 "[ . 1 . 2 .]" 2
62 1 19 CYS QB 1 20 LEU H 4.200 . 4.200 2.829 2.532 3.153 . 0 0 "[ . 1 . 2 .]" 2
63 1 19 CYS O 1 22 CYS H 2.400 . 2.400 4.797 4.049 5.190 2.790 21 25 [********************+-***] 2
64 1 19 CYS O 1 23 HIS H 2.400 . 2.400 5.656 5.124 6.129 3.729 21 25 [*****************-**+****] 2
65 1 20 LEU H 1 20 LEU HB3 3.500 . 3.500 3.810 3.705 3.898 0.398 21 0 "[ . 1 . 2 .]" 2
66 1 20 LEU H 1 20 LEU HB2 3.500 . 3.500 2.861 2.737 2.958 . 0 0 "[ . 1 . 2 .]" 2
67 1 20 LEU H 1 20 LEU QB 3.200 . 3.200 2.783 2.669 2.874 . 0 0 "[ . 1 . 2 .]" 2
68 1 20 LEU H 1 21 GLN H 3.800 . 3.800 1.960 1.819 2.077 . 0 0 "[ . 1 . 2 .]" 2
69 1 20 LEU H 1 21 GLN QB 6.400 . 6.400 3.628 3.453 3.773 . 0 0 "[ . 1 . 2 .]" 2
70 1 20 LEU HA 1 22 CYS H 5.000 . 5.000 4.174 4.034 4.285 . 0 0 "[ . 1 . 2 .]" 2
71 1 20 LEU HA 1 23 HIS H 3.900 . 3.900 4.126 4.032 4.185 0.285 4 0 "[ . 1 . 2 .]" 2
72 1 20 LEU QB 1 21 GLN H 6.400 . 6.400 2.776 2.553 2.990 . 0 0 "[ . 1 . 2 .]" 2
73 1 20 LEU QB 1 23 HIS H 6.400 . 6.400 4.887 4.828 4.972 . 0 0 "[ . 1 . 2 .]" 2
74 1 21 GLN H 1 21 GLN HB3 3.700 . 3.700 2.821 2.716 2.955 . 0 0 "[ . 1 . 2 .]" 2
75 1 21 GLN H 1 21 GLN HB2 3.700 . 3.700 2.199 2.116 2.279 . 0 0 "[ . 1 . 2 .]" 2
76 1 21 GLN H 1 21 GLN QB 3.500 . 3.500 2.123 2.071 2.168 . 0 0 "[ . 1 . 2 .]" 2
77 1 21 GLN H 1 22 CYS H 3.500 . 3.500 2.956 2.900 3.027 . 0 0 "[ . 1 . 2 .]" 2
78 1 21 GLN H 1 22 CYS QB 6.400 . 6.400 5.219 5.064 5.350 . 0 0 "[ . 1 . 2 .]" 2
79 1 21 GLN H 1 23 HIS H 5.500 . 5.500 4.736 4.690 4.800 . 0 0 "[ . 1 . 2 .]" 2
80 1 21 GLN HB3 1 22 CYS H 5.500 . 5.500 2.711 2.639 2.772 . 0 0 "[ . 1 . 2 .]" 2
81 1 21 GLN HB2 1 22 CYS H 5.500 . 5.500 3.784 3.664 3.863 . 0 0 "[ . 1 . 2 .]" 2
82 1 22 CYS H 1 22 CYS QB . . 3.500 2.635 2.488 2.715 . 0 0 "[ . 1 . 2 .]" 2
83 1 22 CYS H 1 23 HIS H 2.800 . 2.800 3.098 3.050 3.131 0.331 16 0 "[ . 1 . 2 .]" 2
84 1 22 CYS H 1 23 HIS QB . . 4.900 5.627 5.552 5.687 0.787 16 25 [***************+*-*******] 2
85 1 22 CYS HA 1 33 VAL H 4.300 . 4.300 9.022 8.224 9.415 5.115 16 25 [*-*************+*********] 2
86 1 22 CYS HA 1 34 GLY H 4.400 . 4.400 6.953 6.660 7.376 2.976 21 25 [*-******************+****] 2
87 1 22 CYS QB 1 23 HIS H . . 3.700 3.421 3.339 3.537 . 0 0 "[ . 1 . 2 .]" 2
88 1 22 CYS QB 1 34 GLY H . . 4.200 6.633 6.256 6.992 2.792 21 25 [*-******************+****] 2
89 1 22 CYS QB 1 33 VAL H 5.400 . 5.400 9.096 8.428 9.449 4.049 16 25 [*-*************+*********] 2
90 1 23 HIS H 1 23 HIS QB . . 3.400 2.914 2.862 2.944 . 0 0 "[ . 1 . 2 .]" 2
91 1 23 HIS H 1 24 THR H 4.800 . 4.800 2.043 2.018 2.059 . 0 0 "[ . 1 . 2 .]" 2
92 1 23 HIS H 1 24 THR HA 5.500 . 5.500 4.791 4.774 4.806 . 0 0 "[ . 1 . 2 .]" 2
93 1 23 HIS HA 1 24 THR H 2.900 . 2.900 3.531 3.512 3.544 0.644 2 25 [*+*******-***************] 2
94 1 23 HIS QB 1 24 THR H 5.500 . 5.500 2.876 2.802 2.942 . 0 0 "[ . 1 . 2 .]" 2
95 1 23 HIS QB 1 37 LEU H 5.900 . 5.900 8.236 7.940 8.579 2.679 10 25 [*********+************-**] 2
96 1 24 THR H 1 36 ASN HA 4.000 . 4.000 7.886 7.529 8.276 4.276 10 25 [*-*******+***************] 2
97 1 24 THR H 1 37 LEU H 4.000 . 4.000 8.679 8.484 9.012 5.012 10 25 [*********+************-**] 2
98 1 24 THR HA 1 25 VAL H 2.800 . 2.800 2.491 2.372 2.600 . 0 0 "[ . 1 . 2 .]" 2
99 1 24 THR HA 1 26 GLU H 4.100 . 4.100 6.262 6.184 6.341 2.241 2 25 [-+***********************] 2
100 1 25 VAL H 1 25 VAL HB 4.000 . 4.000 3.593 3.471 3.743 . 0 0 "[ . 1 . 2 .]" 2
101 1 25 VAL H 1 25 VAL MG2 4.300 . 4.300 3.620 3.511 3.672 . 0 0 "[ . 1 . 2 .]" 2
102 1 25 VAL H 1 26 GLU H 3.000 . 3.000 4.157 4.012 4.257 1.257 9 25 [********+*******-********] 2
103 1 25 VAL HA 1 37 LEU H 4.200 . 4.200 7.764 7.344 7.999 3.799 10 25 [*********+**********-****] 2
104 1 25 VAL HB 1 26 GLU H 4.100 . 4.100 3.606 3.578 3.617 . 0 0 "[ . 1 . 2 .]" 2
105 1 25 VAL MG2 1 26 GLU H 6.000 . 6.000 3.567 3.395 3.690 . 0 0 "[ . 1 . 2 .]" 2
106 1 26 GLU HA 1 27 LYS H 3.200 . 3.200 3.441 3.399 3.485 0.285 15 0 "[ . 1 . 2 .]" 2
107 1 27 LYS H 1 27 LYS HB3 3.300 . 3.300 3.447 3.308 3.681 0.381 18 0 "[ . 1 . 2 .]" 2
108 1 27 LYS H 1 27 LYS HB2 3.300 . 3.300 3.364 2.623 3.574 0.274 9 0 "[ . 1 . 2 .]" 2
109 1 27 LYS H 1 27 LYS HG3 4.700 . 4.700 2.538 2.234 3.163 . 0 0 "[ . 1 . 2 .]" 2
110 1 27 LYS H 1 27 LYS HG2 4.700 . 4.700 3.644 3.527 3.835 . 0 0 "[ . 1 . 2 .]" 2
111 1 27 LYS H 1 27 LYS QG 4.400 . 4.400 2.488 2.211 3.022 . 0 0 "[ . 1 . 2 .]" 2
112 1 27 LYS HA 1 28 GLY H 3.600 . 3.600 2.683 2.484 2.777 . 0 0 "[ . 1 . 2 .]" 2
113 1 27 LYS HA 1 29 GLY H 3.900 . 3.900 4.526 4.205 4.973 1.073 2 21 "[*+ ******-*** ** *******]" 2
114 1 27 LYS HB3 1 28 GLY H 5.500 . 5.500 3.254 2.541 3.410 . 0 0 "[ . 1 . 2 .]" 2
115 1 27 LYS HB2 1 28 GLY H 5.500 . 5.500 2.470 2.091 3.411 . 0 0 "[ . 1 . 2 .]" 2
116 1 27 LYS QB 1 28 GLY H 5.200 . 5.200 2.279 2.071 2.765 . 0 0 "[ . 1 . 2 .]" 2
117 1 27 LYS QG 1 28 GLY H 5.200 . 5.200 4.218 4.081 4.499 . 0 0 "[ . 1 . 2 .]" 2
118 1 28 GLY H 1 29 GLY H 4.100 . 4.100 2.838 2.697 2.954 . 0 0 "[ . 1 . 2 .]" 2
119 1 31 HIS HB3 1 32 LYS H 4.600 . 4.600 3.617 3.505 4.056 . 0 0 "[ . 1 . 2 .]" 2
120 1 31 HIS HB2 1 32 LYS H 4.600 . 4.600 3.053 2.851 3.712 . 0 0 "[ . 1 . 2 .]" 2
121 1 31 HIS QB 1 32 LYS H 4.300 . 4.300 2.898 2.733 3.437 . 0 0 "[ . 1 . 2 .]" 2
122 1 32 LYS H 1 32 LYS QB . . 3.200 2.378 2.315 2.447 . 0 0 "[ . 1 . 2 .]" 2
123 1 32 LYS H 1 33 VAL H 5.200 . 5.200 4.440 4.174 4.577 . 0 0 "[ . 1 . 2 .]" 2
124 1 32 LYS QB 1 33 VAL H . . 3.100 3.480 3.207 3.764 0.664 21 5 "[ *. 1 . - *+* .]" 2
125 1 32 LYS QB 1 34 GLY H 5.100 . 5.100 6.143 6.068 6.295 1.195 21 25 [**************-*****+****] 2
126 1 33 VAL H 1 34 GLY H 3.700 . 3.700 4.015 3.855 4.142 0.442 3 0 "[ . 1 . 2 .]" 2
127 1 36 ASN HA 1 37 LEU H 2.800 . 2.800 2.411 2.296 2.503 . 0 0 "[ . 1 . 2 .]" 2
128 1 36 ASN HA 1 38 HIS H 4.500 . 4.500 6.091 5.904 6.309 1.809 6 25 [***-*+*******************] 2
129 1 36 ASN QB 1 37 LEU H 4.500 . 4.500 2.531 2.325 2.803 . 0 0 "[ . 1 . 2 .]" 2
130 1 37 LEU H 1 37 LEU HB3 3.700 . 3.700 2.433 2.093 2.607 . 0 0 "[ . 1 . 2 .]" 2
131 1 37 LEU H 1 37 LEU HB2 3.700 . 3.700 2.567 2.343 2.960 . 0 0 "[ . 1 . 2 .]" 2
132 1 37 LEU H 1 37 LEU QB 3.300 . 3.300 2.204 2.053 2.249 . 0 0 "[ . 1 . 2 .]" 2
133 1 37 LEU H 1 38 HIS H 2.800 . 2.800 4.551 4.503 4.632 1.832 2 25 [*+*-*********************] 2
134 1 37 LEU HB3 1 38 HIS H 5.500 . 5.500 4.225 3.905 4.469 . 0 0 "[ . 1 . 2 .]" 2
135 1 37 LEU HB2 1 38 HIS H 5.500 . 5.500 4.273 3.885 4.396 . 0 0 "[ . 1 . 2 .]" 2
136 1 37 LEU QB 1 38 HIS H 5.100 . 5.100 3.778 3.602 3.877 . 0 0 "[ . 1 . 2 .]" 2
137 1 38 HIS H 1 38 HIS HB3 3.800 . 3.800 3.592 3.563 3.679 . 0 0 "[ . 1 . 2 .]" 2
138 1 38 HIS H 1 38 HIS HB2 3.800 . 3.800 2.425 2.353 2.509 . 0 0 "[ . 1 . 2 .]" 2
139 1 38 HIS H 1 38 HIS QB 3.500 . 3.500 2.388 2.322 2.463 . 0 0 "[ . 1 . 2 .]" 2
140 1 38 HIS H 1 39 GLY H 4.200 . 4.200 2.389 2.064 2.534 . 0 0 "[ . 1 . 2 .]" 2
141 1 38 HIS HA 1 39 GLY H 3.300 . 3.300 3.411 3.297 3.515 0.215 10 0 "[ . 1 . 2 .]" 2
142 1 38 HIS QB 1 39 GLY H 4.900 . 4.900 3.134 2.810 3.394 . 0 0 "[ . 1 . 2 .]" 2
143 1 39 GLY H 1 40 ILE H 3.500 . 3.500 4.188 4.136 4.212 0.712 3 25 [**+****************-*****] 2
144 1 39 GLY H 1 107 THR HA 5.400 . 5.400 9.109 8.716 9.769 4.369 2 25 [*+****************-******] 2
145 1 40 ILE H 1 41 PHE H 3.900 . 3.900 2.238 2.117 2.397 . 0 0 "[ . 1 . 2 .]" 2
146 1 41 PHE H 1 42 GLY H 4.400 . 4.400 2.736 2.480 2.970 . 0 0 "[ . 1 . 2 .]" 2
147 1 41 PHE HA 1 43 ARG H 5.500 . 5.500 5.409 5.150 5.512 0.012 5 0 "[ . 1 . 2 .]" 2
148 1 42 GLY H 1 43 ARG H 3.400 . 3.400 4.383 4.296 4.408 1.008 2 25 [*+*************-*********] 2
149 1 42 GLY H 1 64 TRP H 4.200 . 4.200 11.003 10.691 11.255 7.055 13 25 [********-***+************] 2
150 1 42 GLY H 1 64 TRP QB 6.100 . 6.100 9.290 8.983 9.500 3.400 5 25 [****+***-****************] 2
151 1 44 HIS H 1 44 HIS QB 3.700 . 3.700 2.320 2.192 2.450 . 0 0 "[ . 1 . 2 .]" 2
152 1 44 HIS H 1 44 HIS HD2 5.500 . 5.500 4.911 4.498 5.404 . 0 0 "[ . 1 . 2 .]" 2
153 1 44 HIS H 1 45 SER H 5.500 . 5.500 4.475 4.429 4.508 . 0 0 "[ . 1 . 2 .]" 2
154 1 44 HIS HA 1 45 SER H 3.100 . 3.100 2.455 2.365 2.571 . 0 0 "[ . 1 . 2 .]" 2
155 1 44 HIS HA 1 64 TRP H 3.600 . 3.600 7.464 7.212 7.699 4.099 7 25 [******+**********-*******] 2
156 1 44 HIS HB3 1 45 SER H 4.900 . 4.900 2.359 2.086 2.530 . 0 0 "[ . 1 . 2 .]" 2
157 1 44 HIS HB2 1 45 SER H 4.900 . 4.900 3.727 3.447 3.803 . 0 0 "[ . 1 . 2 .]" 2
158 1 44 HIS QB 1 45 SER H 4.500 . 4.500 2.334 2.070 2.494 . 0 0 "[ . 1 . 2 .]" 2
159 1 44 HIS HD2 1 63 LEU H 4.700 . 4.700 12.149 10.435 12.628 7.928 23 25 [******-***************+**] 2
160 1 45 SER H 1 61 ASN HA 3.400 . 3.400 10.923 10.795 11.056 7.656 7 25 [******+*************-****] 2
161 1 45 SER H 1 62 VAL H 3.600 . 3.600 7.921 7.780 8.038 4.438 4 25 [***+****************-****] 2
162 1 45 SER HA 1 46 GLY H 2.900 . 2.900 2.417 2.354 2.516 . 0 0 "[ . 1 . 2 .]" 2
163 1 45 SER HB3 1 62 VAL H 5.500 . 5.500 4.668 4.490 4.805 . 0 0 "[ . 1 . 2 .]" 2
164 1 45 SER HB2 1 62 VAL H 5.500 . 5.500 5.664 5.389 6.000 0.500 16 0 "[ . 1 . 2 .]" 2
165 1 45 SER QB 1 62 VAL H 5.000 . 5.000 4.460 4.292 4.577 . 0 0 "[ . 1 . 2 .]" 2
166 1 47 GLN H 1 48 ALA H 3.100 . 3.100 2.736 2.572 2.915 . 0 0 "[ . 1 . 2 .]" 2
167 1 48 ALA H 1 51 TYR H 5.500 . 5.500 8.084 7.803 8.342 2.842 6 25 [*****+****-**************] 2
168 1 48 ALA HA 1 49 GLU H 3.200 . 3.200 3.078 2.931 3.213 0.013 21 0 "[ . 1 . 2 .]" 2
169 1 49 GLU H 1 49 GLU HB3 3.600 . 3.600 2.861 2.350 3.590 . 0 0 "[ . 1 . 2 .]" 2
170 1 49 GLU H 1 49 GLU HB2 3.600 . 3.600 2.948 2.349 3.594 . 0 0 "[ . 1 . 2 .]" 2
171 1 49 GLU H 1 49 GLU QB 3.100 . 3.100 2.415 2.207 2.663 . 0 0 "[ . 1 . 2 .]" 2
172 1 49 GLU HA 1 51 TYR H 4.300 . 4.300 4.958 4.723 5.167 0.867 6 23 "[*****+ -*1***************]" 2
173 1 50 GLY H 1 51 TYR H 5.100 . 5.100 3.950 3.771 4.110 . 0 0 "[ . 1 . 2 .]" 2
174 1 52 SER H 1 53 TYR H 5.500 . 5.500 4.392 4.302 4.609 . 0 0 "[ . 1 . 2 .]" 2
175 1 52 SER HA 1 53 TYR H 3.200 . 3.200 2.196 2.157 2.248 . 0 0 "[ . 1 . 2 .]" 2
176 1 52 SER QB 1 54 THR H 6.400 . 6.400 6.110 5.976 6.237 . 0 0 "[ . 1 . 2 .]" 2
177 1 53 TYR H 1 53 TYR HB3 3.900 . 3.900 3.502 3.402 3.606 . 0 0 "[ . 1 . 2 .]" 2
178 1 53 TYR H 1 53 TYR HB2 3.900 . 3.900 3.165 2.884 3.295 . 0 0 "[ . 1 . 2 .]" 2
179 1 53 TYR H 1 53 TYR QB 3.500 . 3.500 2.939 2.774 2.994 . 0 0 "[ . 1 . 2 .]" 2
180 1 53 TYR H 1 54 THR H 4.800 . 4.800 4.534 4.487 4.568 . 0 0 "[ . 1 . 2 .]" 2
181 1 53 TYR HB3 1 54 THR H 3.900 . 3.900 3.161 2.528 3.378 . 0 0 "[ . 1 . 2 .]" 2
182 1 53 TYR HB2 1 54 THR H 3.900 . 3.900 3.258 2.903 3.478 . 0 0 "[ . 1 . 2 .]" 2
183 1 53 TYR QB 1 54 THR H 3.700 . 3.700 2.850 2.422 2.989 . 0 0 "[ . 1 . 2 .]" 2
184 1 54 THR H 1 57 ASN H 4.300 . 4.300 8.497 8.417 8.638 4.338 25 25 [*********-**************+] 2
185 1 54 THR H 1 57 ASN QB 5.900 . 5.900 9.620 9.289 10.026 4.126 1 25 [+**********-*************] 2
186 1 54 THR HA 1 56 ALA H 5.500 . 5.500 6.601 6.532 6.924 1.424 6 25 [*****+-******************] 2
187 1 55 ASP H 1 56 ALA H 3.600 . 3.600 4.626 4.480 4.649 1.049 12 25 [*****-*****+*************] 2
188 1 55 ASP HA 1 57 ASN H 5.500 . 5.500 4.321 4.261 4.404 . 0 0 "[ . 1 . 2 .]" 2
189 1 55 ASP HA 1 58 ILE H 5.500 . 5.500 4.728 4.648 4.828 . 0 0 "[ . 1 . 2 .]" 2
190 1 55 ASP HA 1 59 LYS H 5.500 . 5.500 5.436 5.267 5.581 0.081 9 0 "[ . 1 . 2 .]" 2
191 1 56 ALA H 1 57 ASN H 3.300 . 3.300 2.821 2.756 2.888 . 0 0 "[ . 1 . 2 .]" 2
192 1 56 ALA H 1 57 ASN QB 4.800 . 4.800 4.804 4.477 5.047 0.247 22 0 "[ . 1 . 2 .]" 2
193 1 56 ALA HA 1 58 ILE H 5.500 . 5.500 4.704 4.650 4.750 . 0 0 "[ . 1 . 2 .]" 2
194 1 56 ALA HA 1 59 LYS H 4.800 . 4.800 4.313 4.264 4.399 . 0 0 "[ . 1 . 2 .]" 2
195 1 57 ASN H 1 57 ASN HB3 3.900 . 3.900 2.961 2.421 3.591 . 0 0 "[ . 1 . 2 .]" 2
196 1 57 ASN H 1 57 ASN HB2 3.900 . 3.900 2.851 2.448 3.592 . 0 0 "[ . 1 . 2 .]" 2
197 1 57 ASN H 1 57 ASN QB 3.600 . 3.600 2.434 2.258 2.664 . 0 0 "[ . 1 . 2 .]" 2
198 1 57 ASN H 1 58 ILE H 3.200 . 3.200 2.577 2.551 2.593 . 0 0 "[ . 1 . 2 .]" 2
199 1 57 ASN H 1 59 LYS H 5.000 . 5.000 4.262 4.209 4.310 . 0 0 "[ . 1 . 2 .]" 2
200 1 57 ASN HA 1 60 LYS H 5.000 . 5.000 4.275 4.113 4.490 . 0 0 "[ . 1 . 2 .]" 2
201 1 57 ASN HB3 1 58 ILE H 5.000 . 5.000 3.739 2.949 4.152 . 0 0 "[ . 1 . 2 .]" 2
202 1 57 ASN HB2 1 58 ILE H 5.000 . 5.000 3.727 2.948 4.234 . 0 0 "[ . 1 . 2 .]" 2
203 1 58 ILE H 1 59 LYS H 3.400 . 3.400 2.604 2.544 2.637 . 0 0 "[ . 1 . 2 .]" 2
204 1 58 ILE H 1 59 LYS HA 5.500 . 5.500 5.237 5.184 5.263 . 0 0 "[ . 1 . 2 .]" 2
205 1 58 ILE HA 1 60 LYS H 3.600 . 3.600 5.412 5.344 5.482 1.882 8 25 [******-+*****************] 2
206 1 58 ILE HA 1 61 ASN H 5.500 . 5.500 3.805 3.738 3.895 . 0 0 "[ . 1 . 2 .]" 2
207 1 59 LYS H 1 60 LYS H 3.300 . 3.300 3.087 3.071 3.102 . 0 0 "[ . 1 . 2 .]" 2
208 1 59 LYS H 1 61 ASN H 5.000 . 5.000 3.807 3.782 3.849 . 0 0 "[ . 1 . 2 .]" 2
209 1 60 LYS H 1 60 LYS HB3 3.100 . 3.100 3.581 3.572 3.586 0.486 2 0 "[ . 1 . 2 .]" 2
210 1 60 LYS H 1 60 LYS HB2 3.100 . 3.100 2.530 2.363 2.621 . 0 0 "[ . 1 . 2 .]" 2
211 1 60 LYS H 1 60 LYS QB 2.900 . 2.900 2.480 2.331 2.559 . 0 0 "[ . 1 . 2 .]" 2
212 1 60 LYS H 1 61 ASN H 2.600 . 2.600 3.054 3.033 3.076 0.476 14 0 "[ . 1 . 2 .]" 2
213 1 60 LYS H 1 61 ASN HA 4.700 . 4.700 5.570 5.538 5.596 0.896 20 25 [******-************+*****] 2
214 1 60 LYS HB3 1 61 ASN H 4.100 . 4.100 4.019 3.838 4.125 0.025 7 0 "[ . 1 . 2 .]" 2
215 1 60 LYS HB2 1 61 ASN H 4.100 . 4.100 3.275 3.247 3.321 . 0 0 "[ . 1 . 2 .]" 2
216 1 60 LYS QB 1 61 ASN H 3.800 . 3.800 3.137 3.118 3.161 . 0 0 "[ . 1 . 2 .]" 2
217 1 60 LYS QB 1 62 VAL H 6.400 . 6.400 5.096 5.052 5.129 . 0 0 "[ . 1 . 2 .]" 2
218 1 61 ASN H 1 61 ASN HB3 4.000 . 4.000 2.390 2.218 2.598 . 0 0 "[ . 1 . 2 .]" 2
219 1 61 ASN H 1 61 ASN HB2 4.000 . 4.000 2.662 2.461 2.890 . 0 0 "[ . 1 . 2 .]" 2
220 1 61 ASN H 1 61 ASN QB 3.800 . 3.800 2.218 2.150 2.250 . 0 0 "[ . 1 . 2 .]" 2
221 1 61 ASN HA 1 62 VAL H 3.400 . 3.400 3.502 3.493 3.515 0.115 20 0 "[ . 1 . 2 .]" 2
222 1 62 VAL H 1 63 LEU H 4.900 . 4.900 3.241 3.074 3.380 . 0 0 "[ . 1 . 2 .]" 2
223 1 62 VAL HA 1 63 LEU H 2.500 . 2.500 2.725 2.620 2.852 0.352 23 0 "[ . 1 . 2 .]" 2
224 1 62 VAL HA 1 64 TRP H 5.400 . 5.400 5.968 5.785 6.097 0.697 16 19 "[* ***-**** ** *+ ** ****]" 2
225 1 63 LEU H 1 68 ASN QD 5.900 . 5.900 11.450 9.551 14.698 8.798 24 25 [**********-************+*] 2
226 1 63 LEU HA 1 64 TRP H 3.100 . 3.100 2.201 2.169 2.248 . 0 0 "[ . 1 . 2 .]" 2
227 1 64 TRP H 1 64 TRP HB3 4.100 . 4.100 2.570 2.502 2.642 . 0 0 "[ . 1 . 2 .]" 2
228 1 64 TRP H 1 64 TRP HB2 4.100 . 4.100 2.622 2.512 2.729 . 0 0 "[ . 1 . 2 .]" 2
229 1 64 TRP H 1 64 TRP QB 3.700 . 3.700 2.310 2.275 2.349 . 0 0 "[ . 1 . 2 .]" 2
230 1 64 TRP HA 1 65 ASP H 3.500 . 3.500 2.146 2.140 2.153 . 0 0 "[ . 1 . 2 .]" 2
231 1 64 TRP HA 1 69 MET H 4.700 . 4.700 8.618 7.799 8.946 4.246 10 25 [*********+-**************] 2
232 1 65 ASP H 1 68 ASN H 5.500 . 5.500 9.412 8.812 9.691 4.191 9 25 [********+*-**************] 2
233 1 65 ASP H 1 68 ASN QD 5.900 . 5.900 9.814 8.628 12.311 6.411 24 25 [**********-************+*] 2
234 1 65 ASP H 1 69 MET H 4.700 . 4.700 7.804 7.127 8.089 3.389 10 25 [*********+***-***********] 2
235 1 65 ASP HA 1 67 ASN H 5.500 . 5.500 6.314 6.282 6.322 0.822 9 25 [********+*******-********] 2
236 1 65 ASP QB 1 66 GLU H . . 3.300 3.458 3.342 3.632 0.332 17 0 "[ . 1 . 2 .]" 2
237 1 65 ASP QB 1 67 ASN H . . 4.800 6.335 6.254 6.476 1.676 17 25 [****************+****-***] 2
238 1 66 GLU H 1 66 GLU HB3 3.700 . 3.700 2.398 2.295 2.703 . 0 0 "[ . 1 . 2 .]" 2
239 1 66 GLU H 1 66 GLU HB2 3.700 . 3.700 3.560 3.479 3.784 0.084 14 0 "[ . 1 . 2 .]" 2
240 1 66 GLU H 1 66 GLU QB 3.400 . 3.400 2.363 2.265 2.648 . 0 0 "[ . 1 . 2 .]" 2
241 1 66 GLU H 1 67 ASN H 3.800 . 3.800 4.331 4.268 4.357 0.557 6 21 "[*****+**** ** ** -** ****]" 2
242 1 66 GLU HA 1 69 MET H 4.800 . 4.800 5.039 4.962 5.163 0.363 21 0 "[ . 1 . 2 .]" 2
243 1 66 GLU HB3 1 67 ASN H 4.100 . 4.100 3.712 3.704 3.720 . 0 0 "[ . 1 . 2 .]" 2
244 1 66 GLU HB2 1 67 ASN H 4.100 . 4.100 3.006 2.560 3.096 . 0 0 "[ . 1 . 2 .]" 2
245 1 66 GLU QB 1 67 ASN H 3.600 . 3.600 2.880 2.517 2.948 . 0 0 "[ . 1 . 2 .]" 2
246 1 67 ASN H 1 67 ASN HB3 3.500 . 3.500 3.020 2.816 3.566 0.066 22 0 "[ . 1 . 2 .]" 2
247 1 67 ASN H 1 67 ASN HB2 3.500 . 3.500 2.245 2.107 2.892 . 0 0 "[ . 1 . 2 .]" 2
248 1 67 ASN H 1 67 ASN QB 3.300 . 3.300 2.183 2.080 2.774 . 0 0 "[ . 1 . 2 .]" 2
249 1 67 ASN H 1 68 ASN H 3.100 . 3.100 2.750 2.659 2.853 . 0 0 "[ . 1 . 2 .]" 2
250 1 67 ASN H 1 68 ASN QB 5.100 . 5.100 4.490 4.395 4.595 . 0 0 "[ . 1 . 2 .]" 2
251 1 67 ASN H 1 69 MET H 5.000 . 5.000 4.132 3.960 4.345 . 0 0 "[ . 1 . 2 .]" 2
252 1 67 ASN HA 1 70 SER H 4.000 . 4.000 4.380 4.093 4.628 0.628 6 4 "[ -* .+ 1 * 2 .]" 2
253 1 67 ASN HB3 1 68 ASN H 4.000 . 4.000 2.552 2.311 3.814 . 0 0 "[ . 1 . 2 .]" 2
254 1 67 ASN HB2 1 68 ASN H 4.000 . 4.000 3.381 2.439 3.566 . 0 0 "[ . 1 . 2 .]" 2
255 1 67 ASN QB 1 68 ASN H 3.800 . 3.800 2.434 2.273 2.707 . 0 0 "[ . 1 . 2 .]" 2
256 1 68 ASN H 1 68 ASN HB3 4.100 . 4.100 2.374 2.280 2.918 . 0 0 "[ . 1 . 2 .]" 2
257 1 68 ASN H 1 68 ASN HB2 4.100 . 4.100 2.645 2.122 2.793 . 0 0 "[ . 1 . 2 .]" 2
258 1 68 ASN H 1 68 ASN QB 3.900 . 3.900 2.199 2.074 2.261 . 0 0 "[ . 1 . 2 .]" 2
259 1 68 ASN H 1 69 MET H 3.200 . 3.200 2.667 2.493 2.782 . 0 0 "[ . 1 . 2 .]" 2
260 1 68 ASN H 1 70 SER H 5.000 . 5.000 4.469 4.308 4.603 . 0 0 "[ . 1 . 2 .]" 2
261 1 68 ASN H 1 71 GLU H 5.000 . 5.000 5.352 5.012 5.559 0.559 1 3 "[+ - 1 . * .]" 2
262 1 68 ASN HA 1 70 SER H 5.500 . 5.500 4.590 4.444 4.772 . 0 0 "[ . 1 . 2 .]" 2
263 1 68 ASN HA 1 71 GLU H 3.800 . 3.800 3.741 3.588 3.910 0.110 4 0 "[ . 1 . 2 .]" 2
264 1 68 ASN HA 1 72 TYR H 4.800 . 4.800 4.732 4.364 4.987 0.187 1 0 "[ . 1 . 2 .]" 2
265 1 68 ASN HB3 1 69 MET H 5.500 . 5.500 2.681 2.603 2.841 . 0 0 "[ . 1 . 2 .]" 2
266 1 68 ASN HB2 1 69 MET H 5.500 . 5.500 3.997 3.638 4.022 . 0 0 "[ . 1 . 2 .]" 2
267 1 69 MET H 1 69 MET HB3 3.200 . 3.200 2.504 2.133 3.518 0.318 14 0 "[ . 1 . 2 .]" 2
268 1 69 MET H 1 69 MET HB2 3.200 . 3.200 2.538 2.011 2.846 . 0 0 "[ . 1 . 2 .]" 2
269 1 69 MET H 1 70 SER H 3.600 . 3.600 3.137 3.015 3.205 . 0 0 "[ . 1 . 2 .]" 2
270 1 69 MET H 1 71 GLU H 5.000 . 5.000 4.579 4.478 4.780 . 0 0 "[ . 1 . 2 .]" 2
271 1 69 MET HA 1 72 TYR H 5.500 . 5.500 3.339 3.171 3.577 . 0 0 "[ . 1 . 2 .]" 2
272 1 69 MET HB3 1 70 SER H 4.200 . 4.200 2.927 2.660 3.426 . 0 0 "[ . 1 . 2 .]" 2
273 1 69 MET HB2 1 70 SER H 4.200 . 4.200 3.994 2.863 4.263 0.063 24 0 "[ . 1 . 2 .]" 2
274 1 69 MET O 1 73 LEU H 2.400 . 2.400 2.497 2.179 2.743 0.343 3 0 "[ . 1 . 2 .]" 2
275 1 70 SER H 1 100 ILE MD 5.400 . 5.400 9.959 9.234 11.010 5.610 11 25 [**********+**********-***] 2
276 1 70 SER HA 1 73 LEU H 4.100 . 4.100 3.826 3.659 4.121 0.021 25 0 "[ . 1 . 2 .]" 2
277 1 71 GLU H 1 71 GLU HB3 3.900 . 3.900 3.575 3.335 3.617 . 0 0 "[ . 1 . 2 .]" 2
278 1 71 GLU H 1 71 GLU HB2 3.900 . 3.900 2.766 2.451 3.254 . 0 0 "[ . 1 . 2 .]" 2
279 1 71 GLU H 1 71 GLU QB 3.600 . 3.600 2.669 2.412 2.934 . 0 0 "[ . 1 . 2 .]" 2
280 1 71 GLU H 1 72 TYR H 3.300 . 3.300 2.732 2.674 2.803 . 0 0 "[ . 1 . 2 .]" 2
281 1 71 GLU H 1 73 LEU H 5.000 . 5.000 4.453 4.169 4.797 . 0 0 "[ . 1 . 2 .]" 2
282 1 71 GLU HB3 1 72 TYR H 5.000 . 5.000 3.944 3.732 4.198 . 0 0 "[ . 1 . 2 .]" 2
283 1 71 GLU HB2 1 72 TYR H 5.000 . 5.000 2.773 2.652 2.996 . 0 0 "[ . 1 . 2 .]" 2
284 1 71 GLU QB 1 72 TYR H 4.200 . 4.200 2.720 2.613 2.935 . 0 0 "[ . 1 . 2 .]" 2
285 1 72 TYR H 1 72 TYR HB3 3.400 . 3.400 2.860 2.015 3.556 0.156 25 0 "[ . 1 . 2 .]" 2
286 1 72 TYR H 1 72 TYR HB2 3.400 . 3.400 2.806 2.228 3.520 0.120 15 0 "[ . 1 . 2 .]" 2
287 1 72 TYR HA 1 75 ASN H 5.500 . 5.500 4.276 4.103 4.532 . 0 0 "[ . 1 . 2 .]" 2
288 1 72 TYR HA 1 79 TYR H 4.800 . 4.800 9.617 8.939 10.019 5.219 16 25 [**********-****+*********] 2
289 1 72 TYR QB 1 73 LEU H 4.300 . 4.300 2.640 2.169 3.412 . 0 0 "[ . 1 . 2 .]" 2
290 1 73 LEU H 1 73 LEU HB3 3.600 . 3.600 2.291 2.114 2.768 . 0 0 "[ . 1 . 2 .]" 2
291 1 73 LEU H 1 73 LEU HB2 3.600 . 3.600 2.659 2.136 2.922 . 0 0 "[ . 1 . 2 .]" 2
292 1 73 LEU H 1 73 LEU QB 3.200 . 3.200 2.136 2.062 2.202 . 0 0 "[ . 1 . 2 .]" 2
293 1 73 LEU H 1 74 THR H 4.000 . 4.000 2.735 2.533 3.007 . 0 0 "[ . 1 . 2 .]" 2
294 1 73 LEU H 1 74 THR HA 5.500 . 5.500 5.291 5.122 5.509 0.009 14 0 "[ . 1 . 2 .]" 2
295 1 73 LEU H 1 75 ASN H 5.500 . 5.500 4.411 4.208 4.574 . 0 0 "[ . 1 . 2 .]" 2
296 1 73 LEU HA 1 75 ASN H 5.100 . 5.100 4.431 4.344 4.578 . 0 0 "[ . 1 . 2 .]" 2
297 1 73 LEU QB 1 74 THR H 5.500 . 5.500 2.707 2.591 2.867 . 0 0 "[ . 1 . 2 .]" 2
298 1 73 LEU QB 1 90 LEU H 5.600 . 5.600 9.386 8.936 9.856 4.256 16 25 [***************+******-**] 2
299 1 74 THR H 1 75 ASN H 3.500 . 3.500 2.932 2.865 2.971 . 0 0 "[ . 1 . 2 .]" 2
300 1 74 THR HA 1 90 LEU H 4.200 . 4.200 6.017 5.550 6.377 2.177 9 25 [**-*****+****************] 2
301 1 75 ASN HA 1 78 LYS H 5.500 . 5.500 8.105 7.861 8.385 2.885 23 25 [************-*********+**] 2
302 1 75 ASN O 1 79 TYR H 2.400 . 2.400 6.450 6.329 6.514 4.114 23 25 [**********************+-*] 2
303 1 77 LYS HA 1 78 LYS H 3.500 . 3.500 3.546 3.488 3.577 0.077 17 0 "[ . 1 . 2 .]" 2
304 1 77 LYS HA 1 79 TYR H 5.500 . 5.500 4.414 4.279 4.500 . 0 0 "[ . 1 . 2 .]" 2
305 1 77 LYS HA 1 80 ILE H 4.300 . 4.300 3.675 3.550 3.781 . 0 0 "[ . 1 . 2 .]" 2
306 1 77 LYS QG 1 83 THR H 5.200 . 5.200 7.489 7.158 7.902 2.702 7 25 [******+********-*********] 2
307 1 78 LYS H 1 78 LYS QB 3.400 . 3.400 2.257 2.070 2.453 . 0 0 "[ . 1 . 2 .]" 2
308 1 78 LYS H 1 79 TYR H 2.600 . 2.600 2.693 2.584 2.789 0.189 23 0 "[ . 1 . 2 .]" 2
309 1 78 LYS H 1 80 ILE H 4.400 . 4.400 4.270 4.150 4.367 . 0 0 "[ . 1 . 2 .]" 2
310 1 78 LYS QB 1 79 TYR H 4.700 . 4.700 2.804 2.746 2.873 . 0 0 "[ . 1 . 2 .]" 2
311 1 79 TYR H 1 79 TYR HB3 3.500 . 3.500 2.479 2.419 2.545 . 0 0 "[ . 1 . 2 .]" 2
312 1 79 TYR H 1 79 TYR HB2 3.500 . 3.500 2.715 2.640 2.791 . 0 0 "[ . 1 . 2 .]" 2
313 1 79 TYR H 1 80 ILE H 3.100 . 3.100 2.577 2.505 2.611 . 0 0 "[ . 1 . 2 .]" 2
314 1 79 TYR HB3 1 80 ILE H 3.700 . 3.700 2.812 2.748 2.871 . 0 0 "[ . 1 . 2 .]" 2
315 1 79 TYR HB2 1 80 ILE H 3.700 . 3.700 4.057 3.997 4.116 0.416 1 0 "[ . 1 . 2 .]" 2
316 1 79 TYR CG 1 80 ILE H 7.000 . 7.000 4.135 4.054 4.221 . 0 0 "[ . 1 . 2 .]" 2
317 1 80 ILE HA 1 83 THR H 5.500 . 5.500 8.497 8.147 8.828 3.328 12 25 [******-****+*************] 2
318 1 83 THR H 1 84 LYS H 5.500 . 5.500 2.264 2.102 2.713 . 0 0 "[ . 1 . 2 .]" 2
319 1 84 LYS H 1 85 MET H 3.900 . 3.900 4.626 4.598 4.636 0.736 19 25 [***-**************+******] 2
320 1 84 LYS HA 1 86 ALA H 5.500 . 5.500 4.066 4.008 4.107 . 0 0 "[ . 1 . 2 .]" 2
321 1 85 MET H 1 85 MET HB3 3.300 . 3.300 3.527 2.880 3.612 0.312 22 0 "[ . 1 . 2 .]" 2
322 1 85 MET H 1 85 MET HB2 3.300 . 3.300 2.712 2.379 3.632 0.332 7 0 "[ . 1 . 2 .]" 2
323 1 85 MET H 1 85 MET QG . . 4.200 2.054 1.808 2.401 . 0 0 "[ . 1 . 2 .]" 2
324 1 85 MET H 1 86 ALA H 4.300 . 4.300 2.751 2.640 2.884 . 0 0 "[ . 1 . 2 .]" 2
325 1 85 MET HA 1 86 ALA H 3.000 . 3.000 3.478 3.165 3.545 0.545 6 14 "[*** *+ **1 -* * ** 2* * .]" 2
326 1 85 MET HA 1 87 PHE H 5.500 . 5.500 4.909 4.429 5.174 . 0 0 "[ . 1 . 2 .]" 2
327 1 85 MET HB3 1 86 ALA H 5.000 . 5.000 4.233 4.048 4.673 . 0 0 "[ . 1 . 2 .]" 2
328 1 85 MET HB2 1 86 ALA H 5.000 . 5.000 3.295 3.039 4.416 . 0 0 "[ . 1 . 2 .]" 2
329 1 85 MET QG 1 86 ALA H . . 4.400 4.118 3.400 4.500 0.100 4 0 "[ . 1 . 2 .]" 2
330 1 85 MET QG 1 87 PHE H 4.800 . 4.800 6.421 5.015 6.727 1.927 15 23 "[***-** *******+ *********]" 2
331 1 86 ALA H 1 87 PHE H 4.300 . 4.300 4.178 3.929 4.304 0.004 5 0 "[ . 1 . 2 .]" 2
332 1 86 ALA HA 1 87 PHE H 3.000 . 3.000 2.121 2.072 2.225 . 0 0 "[ . 1 . 2 .]" 2
333 1 87 PHE H 1 87 PHE HB3 3.800 . 3.800 2.964 2.447 3.725 . 0 0 "[ . 1 . 2 .]" 2
334 1 87 PHE H 1 87 PHE HB2 3.800 . 3.800 2.973 2.420 3.790 . 0 0 "[ . 1 . 2 .]" 2
335 1 89 GLY H 1 90 LEU H 4.500 . 4.500 3.211 2.675 3.531 . 0 0 "[ . 1 . 2 .]" 2
336 1 91 LYS H 1 91 LYS QB 3.800 . 3.800 2.291 2.210 2.942 . 0 0 "[ . 1 . 2 .]" 2
337 1 91 LYS H 1 92 LYS H 3.700 . 3.700 4.086 3.848 4.297 0.597 16 2 "[ . 1 .+ 2 -.]" 2
338 1 91 LYS QB 1 92 LYS H 4.800 . 4.800 3.674 3.483 3.804 . 0 0 "[ . 1 . 2 .]" 2
339 1 91 LYS QB 1 93 GLU H 6.400 . 6.400 3.382 2.842 3.841 . 0 0 "[ . 1 . 2 .]" 2
340 1 92 LYS H 1 92 LYS QB . . 3.500 2.530 2.253 2.696 . 0 0 "[ . 1 . 2 .]" 2
341 1 92 LYS H 1 92 LYS QG 4.000 . 4.000 1.938 1.592 2.755 . 0 0 "[ . 1 . 2 .]" 2
342 1 92 LYS H 1 93 GLU H 5.500 . 5.500 2.770 2.403 3.006 . 0 0 "[ . 1 . 2 .]" 2
343 1 92 LYS H 1 95 ASP H 5.500 . 5.500 8.790 8.416 9.083 3.583 18 25 [*****************+*****-*] 2
344 1 92 LYS H 1 95 ASP QB 5.700 . 5.700 9.583 9.060 9.807 4.107 23 25 [**********************+-*] 2
345 1 92 LYS HA 1 93 GLU H 3.600 . 3.600 3.411 3.099 3.525 . 0 0 "[ . 1 . 2 .]" 2
346 1 92 LYS QB 1 95 ASP H . . 3.800 7.642 7.328 7.900 4.100 18 25 [*-***************+*******] 2
347 1 92 LYS QB 1 94 LYS H 4.600 . 4.600 5.321 4.957 5.611 1.011 7 23 "[* ****+***-********** ***]" 2
348 1 92 LYS O 1 96 ARG H 2.400 . 2.400 6.647 6.328 6.912 4.512 23 25 [*-********************+**] 2
349 1 93 GLU H 1 93 GLU HB3 3.700 . 3.700 3.587 3.374 3.695 . 0 0 "[ . 1 . 2 .]" 2
350 1 93 GLU H 1 93 GLU HB2 3.700 . 3.700 2.649 2.366 3.361 . 0 0 "[ . 1 . 2 .]" 2
351 1 93 GLU H 1 94 LYS H 3.700 . 3.700 4.292 3.957 4.402 0.702 4 20 "[***+********* * * *** -*]" 2
352 1 93 GLU HA 1 95 ASP H 5.500 . 5.500 4.093 3.899 4.319 . 0 0 "[ . 1 . 2 .]" 2
353 1 93 GLU HA 1 96 ARG H 4.000 . 4.000 4.619 4.481 4.746 0.746 13 22 "[* **********+** ****- ***]" 2
354 1 93 GLU HA 1 97 ASN H 4.900 . 4.900 5.578 5.257 5.638 0.738 20 24 "[*************-*** *+*****]" 2
355 1 93 GLU HB3 1 94 LYS H 3.800 . 3.800 3.732 3.528 4.188 0.388 23 0 "[ . 1 . 2 .]" 2
356 1 93 GLU HB2 1 94 LYS H 3.800 . 3.800 4.223 3.952 4.416 0.616 16 8 "[ * . - 1 *+* *2* *]" 2
357 1 93 GLU QB 1 94 LYS H 3.400 . 3.400 3.488 3.351 3.637 0.237 22 0 "[ . 1 . 2 .]" 2
358 1 93 GLU O 1 97 ASN H 2.400 . 2.400 2.379 2.031 2.415 0.015 25 0 "[ . 1 . 2 .]" 2
359 1 94 LYS H 1 94 LYS HB3 3.500 . 3.500 2.762 2.584 3.539 0.039 3 0 "[ . 1 . 2 .]" 2
360 1 94 LYS H 1 94 LYS HB2 3.500 . 3.500 2.308 2.191 2.653 . 0 0 "[ . 1 . 2 .]" 2
361 1 94 LYS H 1 94 LYS QB 3.100 . 3.100 2.194 2.117 2.581 . 0 0 "[ . 1 . 2 .]" 2
362 1 94 LYS H 1 94 LYS QG 3.400 . 3.400 3.770 2.050 4.015 0.615 24 15 "[ *- *** ********* +.]" 2
363 1 94 LYS H 1 95 ASP H 3.400 . 3.400 3.011 2.931 3.109 . 0 0 "[ . 1 . 2 .]" 2
364 1 94 LYS H 1 96 ARG H 4.700 . 4.700 4.485 4.388 4.631 . 0 0 "[ . 1 . 2 .]" 2
365 1 94 LYS HA 1 97 ASN H 5.100 . 5.100 3.409 3.232 3.577 . 0 0 "[ . 1 . 2 .]" 2
366 1 94 LYS HB3 1 95 ASP H 4.000 . 4.000 2.624 2.384 3.766 . 0 0 "[ . 1 . 2 .]" 2
367 1 94 LYS HB2 1 95 ASP H 4.000 . 4.000 3.699 2.545 3.817 . 0 0 "[ . 1 . 2 .]" 2
368 1 94 LYS QB 1 95 ASP H 3.400 . 3.400 2.494 2.360 2.641 . 0 0 "[ . 1 . 2 .]" 2
369 1 94 LYS QB 1 96 ARG H 5.600 . 5.600 4.728 4.668 4.828 . 0 0 "[ . 1 . 2 .]" 2
370 1 94 LYS QG 1 95 ASP H . . 4.100 3.804 3.505 4.094 . 0 0 "[ . 1 . 2 .]" 2
371 1 95 ASP H 1 95 ASP HB3 3.400 . 3.400 3.509 3.461 3.522 0.122 3 0 "[ . 1 . 2 .]" 2
372 1 95 ASP H 1 95 ASP HB2 3.400 . 3.400 2.848 2.787 2.947 . 0 0 "[ . 1 . 2 .]" 2
373 1 95 ASP H 1 95 ASP QB 3.100 . 3.100 2.731 2.686 2.793 . 0 0 "[ . 1 . 2 .]" 2
374 1 95 ASP H 1 96 ARG H 3.000 . 3.000 2.730 2.646 2.807 . 0 0 "[ . 1 . 2 .]" 2
375 1 95 ASP H 1 97 ASN H 4.200 . 4.200 4.357 4.211 4.452 0.252 4 0 "[ . 1 . 2 .]" 2
376 1 95 ASP HB3 1 96 ARG H 3.700 . 3.700 3.860 3.753 3.942 0.242 16 0 "[ . 1 . 2 .]" 2
377 1 95 ASP HB2 1 96 ARG H 3.700 . 3.700 2.585 2.461 2.690 . 0 0 "[ . 1 . 2 .]" 2
378 1 95 ASP QB 1 99 LEU H 6.400 . 6.400 5.423 5.015 5.824 . 0 0 "[ . 1 . 2 .]" 2
379 1 96 ARG H 1 96 ARG HB3 3.800 . 3.800 3.228 2.619 3.423 . 0 0 "[ . 1 . 2 .]" 2
380 1 96 ARG H 1 96 ARG HB2 3.800 . 3.800 2.054 1.905 2.176 . 0 0 "[ . 1 . 2 .]" 2
381 1 96 ARG H 1 96 ARG QB 3.600 . 3.600 2.027 1.886 2.153 . 0 0 "[ . 1 . 2 .]" 2
382 1 96 ARG H 1 97 ASN H 3.100 . 3.100 2.908 2.811 3.000 . 0 0 "[ . 1 . 2 .]" 2
383 1 96 ARG H 1 99 LEU H 5.000 . 5.000 5.510 5.291 5.757 0.757 24 16 "[* * * *-1****.****2* *+.]" 2
384 1 96 ARG HA 1 99 LEU H 5.000 . 5.000 4.265 4.004 4.434 . 0 0 "[ . 1 . 2 .]" 2
385 1 96 ARG HA 1 100 ILE H 5.500 . 5.500 4.890 4.722 5.072 . 0 0 "[ . 1 . 2 .]" 2
386 1 96 ARG HB3 1 97 ASN H 4.300 . 4.300 3.074 2.450 3.522 . 0 0 "[ . 1 . 2 .]" 2
387 1 96 ARG HB2 1 97 ASN H 4.300 . 4.300 3.012 2.704 3.704 . 0 0 "[ . 1 . 2 .]" 2
388 1 96 ARG QB 1 97 ASN H 3.600 . 3.600 2.608 2.418 2.714 . 0 0 "[ . 1 . 2 .]" 2
389 1 96 ARG O 1 100 ILE H 2.400 . 2.400 2.650 2.497 2.832 0.432 16 0 "[ . 1 . 2 .]" 2
390 1 97 ASN H 1 97 ASN HB3 3.900 . 3.900 3.691 3.600 3.714 . 0 0 "[ . 1 . 2 .]" 2
391 1 97 ASN H 1 97 ASN HB2 3.900 . 3.900 2.806 2.702 3.108 . 0 0 "[ . 1 . 2 .]" 2
392 1 97 ASN H 1 97 ASN QB 3.300 . 3.300 2.722 2.639 2.938 . 0 0 "[ . 1 . 2 .]" 2
393 1 97 ASN HA 1 100 ILE H 5.500 . 5.500 3.173 3.054 3.272 . 0 0 "[ . 1 . 2 .]" 2
394 1 97 ASN HB3 1 98 ASP H 4.300 . 4.300 3.992 3.907 4.194 . 0 0 "[ . 1 . 2 .]" 2
395 1 97 ASN HB2 1 98 ASP H 4.300 . 4.300 2.873 2.824 2.965 . 0 0 "[ . 1 . 2 .]" 2
396 1 97 ASN QB 1 98 ASP H 3.800 . 3.800 2.811 2.763 2.907 . 0 0 "[ . 1 . 2 .]" 2
397 1 97 ASN QB 1 99 LEU H 6.300 . 6.300 5.171 5.005 5.288 . 0 0 "[ . 1 . 2 .]" 2
398 1 98 ASP H 1 98 ASP HB3 3.900 . 3.900 3.583 3.574 3.593 . 0 0 "[ . 1 . 2 .]" 2
399 1 98 ASP H 1 98 ASP HB2 3.900 . 3.900 2.444 2.382 2.499 . 0 0 "[ . 1 . 2 .]" 2
400 1 98 ASP H 1 98 ASP QB 3.500 . 3.500 2.405 2.349 2.454 . 0 0 "[ . 1 . 2 .]" 2
401 1 98 ASP H 1 99 LEU H 3.100 . 3.100 3.177 3.086 3.265 0.165 24 0 "[ . 1 . 2 .]" 2
402 1 98 ASP HB3 1 99 LEU H 3.800 . 3.800 3.233 3.082 3.383 . 0 0 "[ . 1 . 2 .]" 2
403 1 98 ASP HB2 1 99 LEU H 3.800 . 3.800 2.514 2.418 2.704 . 0 0 "[ . 1 . 2 .]" 2
404 1 98 ASP QB 1 99 LEU H 3.500 . 3.500 2.431 2.345 2.595 . 0 0 "[ . 1 . 2 .]" 2
405 1 98 ASP O 1 102 TYR H 2.400 . 2.400 2.664 2.570 2.816 0.416 23 0 "[ . 1 . 2 .]" 2
406 1 99 LEU H 1 99 LEU HB3 3.200 . 3.200 3.038 2.899 3.316 0.116 24 0 "[ . 1 . 2 .]" 2
407 1 99 LEU H 1 99 LEU HB2 3.200 . 3.200 2.158 2.093 2.231 . 0 0 "[ . 1 . 2 .]" 2
408 1 99 LEU H 1 100 ILE H 3.900 . 3.900 2.821 2.725 2.896 . 0 0 "[ . 1 . 2 .]" 2
409 1 99 LEU H 1 101 THR H 5.500 . 5.500 4.420 4.293 4.548 . 0 0 "[ . 1 . 2 .]" 2
410 1 99 LEU HA 1 101 THR H 5.500 . 5.500 4.327 4.200 4.486 . 0 0 "[ . 1 . 2 .]" 2
411 1 99 LEU HA 1 102 TYR H 3.900 . 3.900 3.551 3.402 3.671 . 0 0 "[ . 1 . 2 .]" 2
412 1 99 LEU HB3 1 100 ILE H 4.400 . 4.400 2.863 2.752 3.153 . 0 0 "[ . 1 . 2 .]" 2
413 1 99 LEU HB2 1 100 ILE H 4.400 . 4.400 3.621 3.315 3.763 . 0 0 "[ . 1 . 2 .]" 2
414 1 99 LEU QB 1 100 ILE H 3.900 . 3.900 2.756 2.679 2.875 . 0 0 "[ . 1 . 2 .]" 2
415 1 99 LEU QB 1 103 LEU H 6.400 . 6.400 5.205 4.817 5.357 . 0 0 "[ . 1 . 2 .]" 2
416 1 100 ILE H 1 100 ILE MD 4.100 . 4.100 3.487 3.480 3.497 . 0 0 "[ . 1 . 2 .]" 2
417 1 100 ILE H 1 101 THR H 3.400 . 3.400 2.859 2.814 2.907 . 0 0 "[ . 1 . 2 .]" 2
418 1 100 ILE H 1 102 TYR H 4.500 . 4.500 4.543 4.436 4.717 0.217 20 0 "[ . 1 . 2 .]" 2
419 1 100 ILE H 1 104 LYS QB 6.400 . 6.400 6.622 6.323 6.881 0.481 11 0 "[ . 1 . 2 .]" 2
420 1 100 ILE HA 1 103 LEU H 4.200 . 4.200 3.610 3.462 3.734 . 0 0 "[ . 1 . 2 .]" 2
421 1 100 ILE HA 1 104 LYS H 5.500 . 5.500 4.221 3.903 4.415 . 0 0 "[ . 1 . 2 .]" 2
422 1 100 ILE MD 1 101 THR H 6.500 . 6.500 4.772 4.676 4.818 . 0 0 "[ . 1 . 2 .]" 2
423 1 101 THR H 1 101 THR HB 3.100 . 3.100 2.541 2.427 2.690 . 0 0 "[ . 1 . 2 .]" 2
424 1 101 THR H 1 102 TYR H 3.300 . 3.300 2.791 2.686 2.880 . 0 0 "[ . 1 . 2 .]" 2
425 1 101 THR H 1 103 LEU H 5.000 . 5.000 4.256 4.182 4.348 . 0 0 "[ . 1 . 2 .]" 2
426 1 101 THR HA 1 103 LEU H 5.000 . 5.000 4.484 4.374 4.568 . 0 0 "[ . 1 . 2 .]" 2
427 1 101 THR HA 1 104 LYS H 4.500 . 4.500 3.739 3.603 3.879 . 0 0 "[ . 1 . 2 .]" 2
428 1 101 THR HB 1 102 TYR H 3.400 . 3.400 2.524 2.399 2.615 . 0 0 "[ . 1 . 2 .]" 2
429 1 101 THR MG 1 102 TYR H 6.000 . 6.000 3.426 3.176 3.680 . 0 0 "[ . 1 . 2 .]" 2
430 1 102 TYR H 1 103 LEU H 3.100 . 3.100 2.917 2.836 2.967 . 0 0 "[ . 1 . 2 .]" 2
431 1 102 TYR H 1 104 LYS H 4.300 . 4.300 4.708 4.621 4.821 0.521 11 1 "[ . 1+ . 2 .]" 2
432 1 102 TYR H 1 105 LYS QB 6.400 . 6.400 4.216 4.121 4.369 . 0 0 "[ . 1 . 2 .]" 2
433 1 102 TYR O 1 106 ALA H 2.400 . 2.400 2.100 1.956 2.255 . 0 0 "[ . 1 . 2 .]" 2
434 1 103 LEU H 1 103 LEU QB 3.200 . 3.200 2.258 2.231 2.281 . 0 0 "[ . 1 . 2 .]" 2
435 1 103 LEU H 1 104 LYS H 3.100 . 3.100 2.917 2.808 2.992 . 0 0 "[ . 1 . 2 .]" 2
436 1 103 LEU H 1 104 LYS HA 5.500 . 5.500 5.474 5.392 5.531 0.031 1 0 "[ . 1 . 2 .]" 2
437 1 103 LEU H 1 104 LYS QB 6.400 . 6.400 4.518 4.422 4.597 . 0 0 "[ . 1 . 2 .]" 2
438 1 103 LEU H 1 105 LYS H 5.000 . 5.000 4.205 4.098 4.288 . 0 0 "[ . 1 . 2 .]" 2
439 1 103 LEU HA 1 105 LYS H 4.300 . 4.300 4.692 4.555 4.815 0.515 3 2 "[ + . 1- . 2 .]" 2
440 1 103 LEU HA 1 106 ALA H 3.700 . 3.700 3.586 3.527 3.699 . 0 0 "[ . 1 . 2 .]" 2
441 1 103 LEU HA 1 107 THR H 5.500 . 5.500 4.542 4.476 4.608 . 0 0 "[ . 1 . 2 .]" 2
442 1 103 LEU QB 1 104 LYS H 3.300 . 3.300 2.424 2.315 2.473 . 0 0 "[ . 1 . 2 .]" 2
443 1 104 LYS H 1 104 LYS HB3 3.100 . 3.100 3.086 2.971 3.212 0.112 18 0 "[ . 1 . 2 .]" 2
444 1 104 LYS H 1 104 LYS HB2 3.100 . 3.100 2.059 2.019 2.106 . 0 0 "[ . 1 . 2 .]" 2
445 1 104 LYS H 1 105 LYS H 3.300 . 3.300 2.732 2.671 2.786 . 0 0 "[ . 1 . 2 .]" 2
446 1 104 LYS H 1 105 LYS HA 5.500 . 5.500 5.343 5.299 5.387 . 0 0 "[ . 1 . 2 .]" 2
447 1 104 LYS H 1 106 ALA H 4.800 . 4.800 4.146 4.096 4.203 . 0 0 "[ . 1 . 2 .]" 2
448 1 104 LYS QB 1 105 LYS H 4.000 . 4.000 2.465 2.314 2.635 . 0 0 "[ . 1 . 2 .]" 2
449 1 105 LYS H 1 105 LYS HB3 3.100 . 3.100 2.097 2.072 2.315 . 0 0 "[ . 1 . 2 .]" 2
450 1 105 LYS H 1 105 LYS HB2 3.100 . 3.100 3.069 2.725 3.110 0.010 1 0 "[ . 1 . 2 .]" 2
451 1 105 LYS H 1 105 LYS QB 2.700 . 2.700 2.060 2.043 2.195 . 0 0 "[ . 1 . 2 .]" 2
452 1 105 LYS H 1 106 ALA H 2.700 . 2.700 2.822 2.735 2.896 0.196 6 0 "[ . 1 . 2 .]" 2
453 1 105 LYS H 1 107 THR H 4.200 . 4.200 4.281 4.180 4.345 0.145 3 0 "[ . 1 . 2 .]" 2
454 1 105 LYS HA 1 106 ALA H 3.600 . 3.600 3.561 3.551 3.571 . 0 0 "[ . 1 . 2 .]" 2
455 1 105 LYS HA 1 108 GLU H 5.000 . 5.000 3.642 3.525 3.755 . 0 0 "[ . 1 . 2 .]" 2
456 1 105 LYS HB3 1 106 ALA H 3.900 . 3.900 3.198 2.927 3.250 . 0 0 "[ . 1 . 2 .]" 2
457 1 105 LYS HB2 1 106 ALA H 3.900 . 3.900 4.264 4.180 4.304 0.404 25 0 "[ . 1 . 2 .]" 2
458 1 105 LYS QB 1 106 ALA H 3.500 . 3.500 3.112 2.873 3.159 . 0 0 "[ . 1 . 2 .]" 2
459 1 105 LYS QB 1 107 THR H 6.400 . 6.400 5.023 4.919 5.063 . 0 0 "[ . 1 . 2 .]" 2
460 1 106 ALA H 1 107 THR H 3.100 . 3.100 2.588 2.524 2.643 . 0 0 "[ . 1 . 2 .]" 2
461 1 106 ALA H 1 108 GLU H 3.900 . 3.900 4.198 4.173 4.212 0.312 18 0 "[ . 1 . 2 .]" 2
462 1 106 ALA HA 1 108 GLU H 5.500 . 5.500 4.420 4.333 4.491 . 0 0 "[ . 1 . 2 .]" 2
463 1 107 THR H 1 108 GLU H 3.100 . 3.100 2.547 2.511 2.631 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 7
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 15 PHE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 55 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 59 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 69 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 73 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 98 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 99 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 100 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 102 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 103 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 104 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 106 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 15 PHE O 1 20 LEU N 2.700 2.700 10001.700 4.511 4.044 4.941 . 0 0 "[ . 1 . 2 .]" 3
2 1 55 ASP O 1 59 LYS N 2.700 2.700 10001.700 3.315 3.191 3.449 . 0 0 "[ . 1 . 2 .]" 3
3 1 69 MET O 1 73 LEU N 2.700 2.700 10001.700 3.432 3.124 3.698 . 0 0 "[ . 1 . 2 .]" 3
4 1 98 ASP O 1 102 TYR N 2.700 2.700 10001.700 3.618 3.512 3.760 . 0 0 "[ . 1 . 2 .]" 3
5 1 99 LEU O 1 103 LEU N 2.700 2.700 10001.700 3.246 3.025 3.353 . 0 0 "[ . 1 . 2 .]" 3
6 1 100 ILE O 1 104 LYS N 2.700 2.700 10001.700 3.165 2.920 3.309 . 0 0 "[ . 1 . 2 .]" 3
7 1 102 TYR O 1 106 ALA N 2.700 2.700 10001.700 2.935 2.794 3.067 . 0 0 "[ . 1 . 2 .]" 3
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