NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434980 |
2jyd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jyd
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 189
_Distance_constraint_stats_list.Viol_count 3701
_Distance_constraint_stats_list.Viol_total 177033.969
_Distance_constraint_stats_list.Viol_max 4.251
_Distance_constraint_stats_list.Viol_rms 1.0741
_Distance_constraint_stats_list.Viol_average_all_restraints 2.3417
_Distance_constraint_stats_list.Viol_average_violations_only 2.3917
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 ALA 170.527 4.068 9 20 [-*******+***********]
1 9 ASP 351.694 4.068 9 20 [********+-**********]
1 10 LEU 327.087 4.032 8 20 [*******+*****-******]
1 11 LYS 682.245 4.135 14 20 [*********-***+******]
1 12 CYS 655.273 4.135 14 20 [***-*********+******]
1 13 PRO 509.543 4.251 20 20 [*********-*********+]
1 14 THR 727.048 4.095 13 20 [************+-******]
1 15 PRO 133.159 3.649 7 20 [******+**********-**]
1 16 GLY 192.082 3.501 15 20 [**************+*-***]
1 17 CYS 483.535 4.095 13 20 [*****-******+*******]
1 18 ASP 428.420 4.213 10 20 [*********+***-******]
1 19 GLY 319.962 4.213 10 20 [****-****+**********]
1 20 SER 370.755 4.031 10 20 [***-*****+**********]
1 21 GLY 511.631 4.090 10 20 [*********+**********]
1 22 HIS 595.791 3.964 18 20 [************-****+**]
1 23 ILE 630.077 3.716 17 20 [-***************+***]
1 24 THR 930.376 4.087 13 20 [****-*******+*******]
1 25 GLY 593.335 4.018 17 20 [****************+***]
1 26 ASN 649.491 4.052 1 20 [+*****************-*]
1 27 TYR 1098.642 4.149 4 20 [**-+****************]
1 28 ALA 441.840 4.149 4 20 [***+************-***]
1 29 SER 766.033 4.090 10 20 [*********+*******-**]
1 30 HIS 762.380 4.129 12 20 [***********+****-***]
1 31 ARG 118.050 3.184 10 20 [*********+*******-**]
1 32 SER 476.368 4.129 12 20 [***********+**-*****]
1 33 LEU 896.085 4.251 20 20 [****************-**+]
1 34 SER 406.686 3.992 15 20 [**-***********+*****]
1 35 GLY 245.655 3.992 15 20 [*********-****+*****]
1 36 CYS 287.111 4.042 3 20 [-*+*****************]
1 37 PRO 712.805 4.000 9 20 [********+***-*******]
1 38 ARG 766.953 3.767 18 20 [********-********+**]
1 39 ALA 551.143 4.024 18 20 [*********-*******+**]
1 40 LYS 519.843 4.230 2 20 [*+*************-****]
1 41 LYS 64.961 3.791 19 20 [*********-********+*]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 ALA H 1 9 ASP H 6.000 5.900 6.100 3.645 1.973 4.632 3.927 8 20 [-******+************] 1
2 1 8 ALA HA 1 9 ASP H 6.000 5.900 6.100 2.770 2.110 3.553 3.790 4 20 [***+-***************] 1
3 1 8 ALA MB 1 9 ASP H 6.000 5.900 6.100 2.759 1.832 3.686 4.068 9 20 [*****-**+***********] 1
4 1 9 ASP HA 1 10 LEU H 6.000 5.900 6.100 2.631 2.202 2.938 3.698 15 20 [********-*****+*****] 1
5 1 9 ASP HA 1 11 LYS H 6.000 5.900 6.100 3.257 2.732 4.495 3.168 2 20 [*+-*****************] 1
6 1 9 ASP HA 1 12 CYS H 6.000 5.900 6.100 6.061 5.693 6.241 0.207 3 0 "[ . 1 . 2]" 1
7 1 9 ASP QB 1 10 LEU H 6.000 5.900 6.100 3.901 3.649 4.039 2.251 9 20 [***-****+***********] 1
8 1 9 ASP QB 1 11 LYS H 6.000 5.900 6.100 4.790 3.867 5.744 2.033 15 19 "[** ******-****+*****]" 1
9 1 10 LEU H 1 11 LYS H 6.000 5.900 6.100 2.180 1.872 2.514 4.028 14 20 [*************+****-*] 1
10 1 10 LEU QB 1 11 LYS H 6.000 5.900 6.100 3.225 2.069 3.944 3.831 3 20 [**+-****************] 1
11 1 10 LEU QD 1 11 LYS H 6.000 5.900 6.100 3.632 2.955 4.179 2.945 8 20 [*******+********-***] 1
12 1 10 LEU HG 1 11 LYS H 6.000 5.900 6.100 3.475 1.868 4.345 4.032 8 20 [*******+*****-******] 1
13 1 11 LYS H 1 11 LYS QD 6.000 5.900 6.100 4.068 2.844 4.413 3.056 20 20 [***************-***+] 1
14 1 11 LYS H 1 11 LYS QE 6.000 5.900 6.100 5.021 3.869 5.907 2.031 5 15 "[** *+***-1*** .* ***]" 1
15 1 11 LYS H 1 12 CYS H 6.000 5.900 6.100 4.151 3.610 4.342 2.290 5 20 [****+********-******] 1
16 1 11 LYS HA 1 11 LYS QE 6.000 5.900 6.100 4.348 3.075 5.688 2.825 5 15 "[*-**+* *** * ** ** *]" 1
17 1 11 LYS HA 1 12 CYS H 6.000 5.900 6.100 2.440 2.014 2.919 3.886 10 20 [*********+********-*] 1
18 1 11 LYS QB 1 12 CYS H 6.000 5.900 6.100 2.575 1.785 3.641 4.115 20 20 [*****************-*+] 1
19 1 11 LYS QD 1 12 CYS H 6.000 5.900 6.100 2.714 1.765 3.083 4.135 14 20 [*****-*******+******] 1
20 1 11 LYS QE 1 18 ASP H 6.000 5.900 6.100 4.940 3.873 5.978 2.027 14 15 "[* *. *-*** *+******]" 1
21 1 11 LYS QG 1 12 CYS H 6.000 5.900 6.100 3.574 2.351 4.529 3.549 16 20 [****-**********+****] 1
22 1 12 CYS H 1 13 PRO QD 6.000 5.900 6.100 4.337 4.295 4.398 1.605 18 20 [***********-*****+**] 1
23 1 12 CYS H 1 30 HIS HD2 6.000 5.900 6.100 4.873 4.251 5.647 1.649 10 17 "[***-.****+* **** ***]" 1
24 1 12 CYS HA 1 13 PRO QD 6.000 5.900 6.100 2.205 1.973 2.485 3.927 3 20 [**+**-**************] 1
25 1 12 CYS HA 1 14 THR H 6.000 5.900 6.100 4.419 4.025 4.661 1.875 2 20 [-+******************] 1
26 1 12 CYS HA 1 30 HIS HD2 6.000 5.900 6.100 4.598 4.069 5.160 1.831 2 20 [*+*********-********] 1
27 1 12 CYS HA 1 33 LEU HG 6.000 5.900 6.100 5.978 5.409 6.445 0.491 2 0 "[ . 1 . 2]" 1
28 1 12 CYS QB 1 14 THR H 6.000 5.900 6.100 2.810 2.625 3.010 3.275 19 20 [-*****************+*] 1
29 1 12 CYS QB 1 30 HIS HD2 6.000 5.900 6.100 2.347 1.939 2.850 3.961 2 20 [*+**************-***] 1
30 1 12 CYS QB 1 32 SER H 6.000 5.900 6.100 3.131 2.708 3.923 3.192 1 20 [+***-***************] 1
31 1 13 PRO HA 1 14 THR H 6.000 5.900 6.100 3.514 3.411 3.572 2.489 2 20 [-+******************] 1
32 1 13 PRO QB 1 14 THR H 6.000 5.900 6.100 2.944 2.417 3.393 3.483 1 20 [+****-**************] 1
33 1 13 PRO QB 1 33 LEU H 6.000 5.900 6.100 4.290 3.888 4.709 2.012 12 20 [*********-*+********] 1
34 1 13 PRO QB 1 33 LEU QD 6.000 5.900 6.100 2.139 1.649 2.952 4.251 20 20 [*********-*********+] 1
35 1 13 PRO QG 1 14 THR H 6.000 5.900 6.100 3.306 2.251 4.054 3.649 11 20 [*-********+*********] 1
36 1 13 PRO QG 1 33 LEU H 6.000 5.900 6.100 2.563 2.303 2.852 3.597 5 20 [****+****-**********] 1
37 1 13 PRO QG 1 33 LEU QD 6.000 5.900 6.100 2.325 1.997 2.687 3.903 11 20 [**-*******+*********] 1
38 1 14 THR H 1 33 LEU QD 6.000 5.900 6.100 3.436 3.072 3.714 2.828 2 20 [*+**************-***] 1
39 1 14 THR HA 1 17 CYS H 6.000 5.900 6.100 4.472 4.279 4.595 1.621 1 20 [+**********-********] 1
40 1 14 THR MG 1 15 PRO QD 6.000 5.900 6.100 2.452 2.251 2.782 3.649 7 20 [******+*********-***] 1
41 1 14 THR MG 1 17 CYS H 6.000 5.900 6.100 2.442 1.810 2.934 4.090 6 20 [*****+**-***********] 1
42 1 14 THR MG 1 17 CYS QB 6.000 5.900 6.100 2.191 1.805 2.466 4.095 13 20 [************+***-***] 1
43 1 14 THR MG 1 18 ASP H 6.000 5.900 6.100 5.388 5.001 5.614 0.899 10 8 "[ ** + **-* * 2]" 1
44 1 14 THR MG 1 33 LEU QB 6.000 5.900 6.100 5.627 4.482 6.077 1.418 2 3 "[ + . 1 . *-]" 1
45 1 14 THR MG 1 39 ALA H 6.000 5.900 6.100 4.274 3.554 5.425 2.346 12 19 "[* *******-*+********]" 1
46 1 14 THR MG 1 39 ALA HA 6.000 5.900 6.100 2.479 1.876 3.924 4.024 18 20 [*-***************+**] 1
47 1 14 THR MG 1 40 LYS H 6.000 5.900 6.100 2.419 1.877 3.669 4.023 11 20 [*********-+*********] 1
48 1 15 PRO QB 1 16 GLY H 6.000 5.900 6.100 2.690 2.399 2.890 3.501 15 20 [**************+**-**] 1
49 1 16 GLY H 1 17 CYS H 6.000 5.900 6.100 2.528 2.411 2.689 3.489 18 20 [**************-**+**] 1
50 1 16 GLY QA 1 17 CYS H 6.000 5.900 6.100 2.878 2.684 2.920 3.216 8 20 [*******+********-***] 1
51 1 17 CYS HA 1 18 ASP H 6.000 5.900 6.100 2.453 2.235 2.755 3.665 8 20 [****-**+************] 1
52 1 17 CYS HA 1 19 GLY H 6.000 5.900 6.100 4.104 3.778 4.499 2.122 6 20 [****-+**************] 1
53 1 17 CYS QB 1 18 ASP H 6.000 5.900 6.100 3.115 2.271 3.672 3.629 6 20 [*****+*-************] 1
54 1 17 CYS QB 1 33 LEU QD 6.000 5.900 6.100 4.741 4.420 5.406 1.480 19 19 "[*****-********** *+*]" 1
55 1 18 ASP H 1 19 GLY H 6.000 5.900 6.100 1.987 1.687 2.441 4.213 10 20 [*******-*+**********] 1
56 1 18 ASP H 1 20 SER H 6.000 5.900 6.100 3.759 3.420 4.567 2.480 20 20 [***-***************+] 1
57 1 18 ASP H 1 38 ARG QD 6.000 5.900 6.100 3.009 2.133 3.639 3.767 18 20 [****-************+**] 1
58 1 18 ASP HA 1 19 GLY H 6.000 5.900 6.100 3.424 3.329 3.529 2.571 6 20 [-****+**************] 1
59 1 18 ASP QB 1 19 GLY H 6.000 5.900 6.100 3.608 3.401 3.743 2.499 5 20 [*-**+***************] 1
60 1 19 GLY H 1 20 SER H 6.000 5.900 6.100 2.534 2.136 3.422 3.764 5 20 [***-+***************] 1
61 1 19 GLY QA 1 30 HIS H 6.000 5.900 6.100 3.745 3.426 4.033 2.474 1 20 [+***************-***] 1
62 1 20 SER HA 1 21 GLY H 6.000 5.900 6.100 2.295 2.169 2.455 3.731 20 20 [***-***************+] 1
63 1 20 SER HA 1 29 SER HA 6.000 5.900 6.100 2.135 1.869 2.632 4.031 10 20 [**-******+**********] 1
64 1 20 SER HA 1 30 HIS H 6.000 5.900 6.100 3.136 2.782 3.712 3.118 18 20 [***-*************+**] 1
65 1 20 SER QB 1 21 GLY H 6.000 5.900 6.100 3.003 2.545 3.896 3.355 18 20 [***-*************+**] 1
66 1 21 GLY H 1 22 HIS H 6.000 5.900 6.100 4.488 4.323 4.574 1.577 4 20 [***+*****-**********] 1
67 1 21 GLY H 1 29 SER HA 6.000 5.900 6.100 1.915 1.810 2.322 4.090 10 20 [***-*****+**********] 1
68 1 21 GLY H 1 29 SER QB 6.000 5.900 6.100 3.251 2.887 3.670 3.013 20 20 [***-***************+] 1
69 1 21 GLY H 1 30 HIS H 6.000 5.900 6.100 4.016 3.153 4.211 2.747 3 20 [**+********-********] 1
70 1 21 GLY QA 1 22 HIS H 6.000 5.900 6.100 2.243 2.205 2.274 3.695 18 20 [**-**************+**] 1
71 1 21 GLY QA 1 29 SER HA 6.000 5.900 6.100 3.557 3.105 3.741 2.795 15 20 [****-*********+*****] 1
72 1 21 GLY QA 1 37 PRO QG 6.000 5.900 6.100 2.751 2.421 3.271 3.479 2 20 [*+*********-********] 1
73 1 22 HIS H 1 23 ILE H 6.000 5.900 6.100 4.329 4.252 4.381 1.648 4 20 [***+*-**************] 1
74 1 22 HIS H 1 37 PRO HA 6.000 5.900 6.100 5.417 4.967 5.889 0.933 2 11 "[ + ** ** -**** *]" 1
75 1 22 HIS HA 1 23 ILE H 6.000 5.900 6.100 2.358 2.266 2.540 3.634 3 20 [**+*************-***] 1
76 1 22 HIS HA 1 23 ILE HB 6.000 5.900 6.100 4.372 4.286 4.537 1.614 3 20 [**+*************-***] 1
77 1 22 HIS QB 1 23 ILE H 6.000 5.900 6.100 2.654 2.184 2.972 3.716 17 20 [**-*************+***] 1
78 1 22 HIS QB 1 24 THR H 6.000 5.900 6.100 2.104 1.936 2.325 3.964 18 20 [***-*************+**] 1
79 1 22 HIS QB 1 25 GLY H 6.000 5.900 6.100 2.373 2.101 2.699 3.799 4 20 [***+**********-*****] 1
80 1 22 HIS HD2 1 30 HIS HA 6.000 5.900 6.100 4.492 3.970 4.811 1.930 17 20 [******-*********+***] 1
81 1 22 HIS HE1 1 24 THR H 6.000 5.900 6.100 5.927 5.776 6.048 0.124 14 0 "[ . 1 . 2]" 1
82 1 22 HIS HE1 1 24 THR HB 6.000 5.900 6.100 5.950 5.319 6.087 0.581 5 1 "[ + 1 . 2]" 1
83 1 22 HIS HE1 1 27 TYR QD 6.000 5.900 6.100 4.243 3.655 4.554 2.245 3 20 [**+**************-**] 1
84 1 22 HIS HE1 1 27 TYR QE 6.000 5.900 6.100 4.429 4.058 4.544 1.842 10 20 [*********+*-********] 1
85 1 22 HIS HE1 1 30 HIS QB 6.000 5.900 6.100 3.483 3.091 4.095 2.809 2 20 [*+*******-**********] 1
86 1 23 ILE H 1 24 THR H 6.000 5.900 6.100 2.364 2.189 2.462 3.711 17 20 [**************-*+***] 1
87 1 23 ILE H 1 35 GLY H 6.000 5.900 6.100 5.755 5.206 6.085 0.694 11 2 "[ . -+ . 2]" 1
88 1 23 ILE H 1 36 CYS H 6.000 5.900 6.100 4.883 4.186 5.251 1.714 2 20 [*+*********-********] 1
89 1 23 ILE H 1 36 CYS QB 6.000 5.900 6.100 5.567 5.099 5.842 0.801 2 5 "[-+ . ** * 2]" 1
90 1 23 ILE H 1 37 PRO QD 6.000 5.900 6.100 3.748 3.302 4.084 2.598 10 20 [*********+******-***] 1
91 1 23 ILE HA 1 24 THR H 6.000 5.900 6.100 3.447 3.320 3.507 2.580 3 20 [**+**-**************] 1
92 1 23 ILE HA 1 24 THR MG 6.000 5.900 6.100 5.271 4.850 6.004 1.050 17 14 "[ * *.* -*1******+ **]" 1
93 1 23 ILE HA 1 25 GLY H 6.000 5.900 6.100 3.993 3.565 4.981 2.335 5 20 [**-*+***************] 1
94 1 23 ILE HB 1 24 THR H 6.000 5.900 6.100 3.348 2.983 3.667 2.917 6 20 [*-***+**************] 1
95 1 23 ILE MD 1 24 THR H 6.000 5.900 6.100 4.438 4.208 4.568 1.692 1 20 [+**************-****] 1
96 1 23 ILE MD 1 25 GLY H 6.000 5.900 6.100 5.118 4.585 5.641 1.315 11 15 "[ * ******1+** **- **]" 1
97 1 23 ILE MG 1 24 THR H 6.000 5.900 6.100 2.717 2.353 2.916 3.547 1 20 [+******************-] 1
98 1 23 ILE MG 1 25 GLY H 6.000 5.900 6.100 4.479 4.208 5.054 1.692 5 20 [**-*+***************] 1
99 1 24 THR H 1 25 GLY H 6.000 5.900 6.100 2.575 2.381 2.836 3.519 2 20 [*+*******-**********] 1
100 1 24 THR HA 1 25 GLY H 6.000 5.900 6.100 3.450 3.358 3.551 2.542 16 20 [*********-*****+****] 1
101 1 24 THR HA 1 26 ASN H 6.000 5.900 6.100 4.637 4.167 5.147 1.733 4 20 [***+**************-*] 1
102 1 24 THR HA 1 26 ASN QD 6.000 5.900 6.100 4.155 3.714 4.818 2.186 2 20 [*+-*****************] 1
103 1 24 THR HA 1 27 TYR QD 6.000 5.900 6.100 6.010 5.771 6.083 0.129 1 0 "[ . 1 . 2]" 1
104 1 24 THR HB 1 25 GLY H 6.000 5.900 6.100 3.661 1.984 4.210 3.916 3 20 [**+*******-*********] 1
105 1 24 THR HB 1 26 ASN H 6.000 5.900 6.100 4.065 2.001 5.015 3.899 3 20 [**+***************-*] 1
106 1 24 THR HB 1 27 TYR QD 6.000 5.900 6.100 4.301 2.876 4.732 3.024 1 20 [+**-****************] 1
107 1 24 THR MG 1 25 GLY H 6.000 5.900 6.100 2.639 1.882 3.610 4.018 17 20 [**-*************+***] 1
108 1 24 THR MG 1 26 ASN QD 6.000 5.900 6.100 2.566 2.043 3.623 3.857 10 20 [**-******+**********] 1
109 1 24 THR MG 1 27 TYR HA 6.000 5.900 6.100 5.247 4.779 6.787 1.121 17 17 "[ *-******1******+ **]" 1
110 1 24 THR MG 1 27 TYR QD 6.000 5.900 6.100 2.390 2.005 3.734 3.895 17 20 [-***************+***] 1
111 1 24 THR MG 1 27 TYR QE 6.000 5.900 6.100 2.469 1.813 3.447 4.087 13 20 [**-*********+*******] 1
112 1 25 GLY H 1 26 ASN H 6.000 5.900 6.100 2.593 1.886 2.966 4.014 3 20 [**+***-*************] 1
113 1 25 GLY H 1 27 TYR H 6.000 5.900 6.100 3.937 3.111 4.260 2.789 3 20 [**+*-***************] 1
114 1 25 GLY QA 1 26 ASN H 6.000 5.900 6.100 2.798 2.622 2.918 3.278 19 20 [****-*************+*] 1
115 1 25 GLY QA 1 27 TYR H 6.000 5.900 6.100 3.517 3.335 3.725 2.565 4 20 [**-+****************] 1
116 1 26 ASN H 1 27 TYR H 6.000 5.900 6.100 2.175 1.848 2.746 4.052 1 20 [+*****-*************] 1
117 1 26 ASN H 1 27 TYR QD 6.000 5.900 6.100 2.909 2.644 3.287 3.256 13 20 [******-*****+*******] 1
118 1 26 ASN HA 1 27 TYR H 6.000 5.900 6.100 3.248 3.115 3.400 2.785 5 20 [**-*+***************] 1
119 1 26 ASN QB 1 27 TYR H 6.000 5.900 6.100 3.445 3.109 3.612 2.791 3 20 [**+*-***************] 1
120 1 26 ASN QB 1 27 TYR QD 6.000 5.900 6.100 2.756 2.293 3.138 3.607 3 20 [-*+*****************] 1
121 1 26 ASN QB 1 27 TYR QE 6.000 5.900 6.100 2.981 2.491 3.221 3.409 3 20 [**+******-**********] 1
122 1 27 TYR H 1 28 ALA H 6.000 5.900 6.100 4.400 4.292 4.475 1.608 4 20 [***+************-***] 1
123 1 27 TYR HA 1 27 TYR QE 6.000 5.900 6.100 4.681 4.578 4.820 1.322 20 20 [-******************+] 1
124 1 27 TYR HA 1 28 ALA H 6.000 5.900 6.100 2.518 2.243 2.777 3.657 3 20 [**+-****************] 1
125 1 27 TYR HA 1 28 ALA MB 6.000 5.900 6.100 3.985 3.849 4.115 2.051 7 20 [******+******-******] 1
126 1 27 TYR HA 1 29 SER H 6.000 5.900 6.100 4.434 4.115 4.792 1.785 17 20 [*************-**+***] 1
127 1 27 TYR QB 1 28 ALA H 6.000 5.900 6.100 2.175 1.751 2.720 4.149 4 20 [**-+****************] 1
128 1 27 TYR QB 1 29 SER H 6.000 5.900 6.100 2.736 2.473 3.020 3.427 17 20 [************-***+***] 1
129 1 27 TYR QD 1 28 ALA H 6.000 5.900 6.100 3.608 3.327 3.994 2.573 11 20 [**-*******+*********] 1
130 1 27 TYR QD 1 29 SER H 6.000 5.900 6.100 4.361 3.637 4.935 2.263 10 20 [-********+**********] 1
131 1 28 ALA H 1 29 SER H 6.000 5.900 6.100 2.189 1.957 2.528 3.943 4 20 [***+***********-****] 1
132 1 28 ALA HA 1 29 SER H 6.000 5.900 6.100 3.525 3.447 3.560 2.453 17 20 [*************-**+***] 1
133 1 28 ALA MB 1 29 SER H 6.000 5.900 6.100 2.708 2.482 2.928 3.418 13 20 [************+***-***] 1
134 1 29 SER H 1 30 HIS H 6.000 5.900 6.100 4.378 4.356 4.397 1.544 10 20 [*********+***-******] 1
135 1 29 SER HA 1 30 HIS H 6.000 5.900 6.100 2.522 2.444 2.600 3.456 5 20 [***-+***************] 1
136 1 29 SER QB 1 30 HIS H 6.000 5.900 6.100 2.266 2.102 2.461 3.798 8 20 [****-**+************] 1
137 1 29 SER QB 1 31 ARG HE 6.000 5.900 6.100 6.663 4.172 8.999 2.899 8 18 "[*** ***+*** *****-**]" 1
138 1 30 HIS H 1 30 HIS HE1 6.000 5.900 6.100 4.532 4.301 4.792 1.599 3 20 [**+*************-***] 1
139 1 30 HIS HA 1 32 SER H 6.000 5.900 6.100 4.266 3.985 4.512 1.915 6 20 [****-+**************] 1
140 1 30 HIS HA 1 35 GLY H 6.000 5.900 6.100 6.270 6.023 6.418 0.318 8 0 "[ . 1 . 2]" 1
141 1 30 HIS QB 1 32 SER H 6.000 5.900 6.100 2.614 2.450 2.902 3.450 2 20 [*+************-*****] 1
142 1 30 HIS HD2 1 32 SER H 6.000 5.900 6.100 2.474 1.771 3.052 4.129 12 20 [**-********+********] 1
143 1 30 HIS HD2 1 32 SER HA 6.000 5.900 6.100 4.239 3.953 4.648 1.947 5 20 [****+*********-*****] 1
144 1 30 HIS HD2 1 33 LEU QD 6.000 5.900 6.100 5.534 4.900 5.929 1.000 10 5 "[ * .* + * - 2]" 1
145 1 30 HIS HD2 1 37 PRO QD 6.000 5.900 6.100 4.743 4.140 4.882 1.760 17 20 [********-*******+***] 1
146 1 31 ARG HA 1 31 ARG HE 6.000 5.900 6.100 4.286 2.716 5.015 3.184 10 20 [****-****+**********] 1
147 1 31 ARG HA 1 32 SER H 6.000 5.900 6.100 3.191 2.742 3.510 3.158 12 20 [****-******+********] 1
148 1 32 SER H 1 33 LEU H 6.000 5.900 6.100 4.409 4.358 4.466 1.542 5 20 [*-**+***************] 1
149 1 32 SER HA 1 33 LEU H 6.000 5.900 6.100 2.511 2.369 2.720 3.531 6 20 [****-+**************] 1
150 1 32 SER QB 1 33 LEU H 6.000 5.900 6.100 2.446 2.156 2.692 3.744 5 20 [****+-**************] 1
151 1 33 LEU H 1 34 SER H 6.000 5.900 6.100 2.993 2.485 3.818 3.415 12 20 [******-****+********] 1
152 1 33 LEU HA 1 34 SER H 6.000 5.900 6.100 3.004 2.397 3.314 3.503 7 20 [******+*-***********] 1
153 1 33 LEU QB 1 34 SER H 6.000 5.900 6.100 3.591 3.214 3.901 2.686 12 20 [***********+**-*****] 1
154 1 33 LEU QD 1 34 SER H 6.000 5.900 6.100 4.315 3.794 4.506 2.106 7 20 [***-**+*************] 1
155 1 33 LEU QD 1 36 CYS QB 6.000 5.900 6.100 2.623 1.858 4.502 4.042 3 20 [*-+*****************] 1
156 1 33 LEU QD 1 39 ALA MB 6.000 5.900 6.100 2.867 1.981 5.855 3.919 17 19 "[* *******-******+***]" 1
157 1 33 LEU QD 1 40 LYS QE 6.000 5.900 6.100 3.091 1.670 4.797 4.230 2 20 [*+*-****************] 1
158 1 33 LEU HG 1 34 SER H 6.000 5.900 6.100 5.013 4.492 5.139 1.408 12 20 [**-********+********] 1
159 1 34 SER H 1 35 GLY H 6.000 5.900 6.100 2.285 1.908 2.646 3.992 15 20 [*-************+*****] 1
160 1 34 SER HA 1 35 GLY H 6.000 5.900 6.100 3.435 3.310 3.574 2.590 9 20 [*-******+***********] 1
161 1 34 SER QB 1 35 GLY H 6.000 5.900 6.100 3.148 2.454 3.522 3.446 2 20 [*+******-***********] 1
162 1 34 SER QB 1 36 CYS H 6.000 5.900 6.100 4.982 4.492 5.097 1.408 2 20 [*+*******-**********] 1
163 1 35 GLY QA 1 36 CYS H 6.000 5.900 6.100 2.800 2.535 2.918 3.365 15 20 [-*************+*****] 1
164 1 36 CYS H 1 39 ALA MB 6.000 5.900 6.100 4.131 3.596 4.800 2.304 7 20 [******+****-********] 1
165 1 36 CYS HA 1 37 PRO QD 6.000 5.900 6.100 1.959 1.900 2.012 4.000 9 20 [********+********-**] 1
166 1 37 PRO HA 1 38 ARG H 6.000 5.900 6.100 3.400 3.319 3.467 2.581 18 20 [**************-**+**] 1
167 1 37 PRO HA 1 38 ARG QG 6.000 5.900 6.100 4.866 4.432 5.881 1.468 15 19 [*********1*-**+*****] 1
168 1 37 PRO QB 1 38 ARG H 6.000 5.900 6.100 3.524 3.365 3.685 2.535 15 20 [**************+**-**] 1
169 1 37 PRO QB 1 38 ARG QB 6.000 5.900 6.100 4.660 4.276 4.952 1.624 17 20 [**-*************+***] 1
170 1 37 PRO QB 1 38 ARG HE 6.000 5.900 6.100 3.529 2.279 4.406 3.621 17 20 [******-*********+***] 1
171 1 37 PRO QD 1 38 ARG H 6.000 5.900 6.100 2.433 2.264 2.566 3.636 19 20 [***-**************+*] 1
172 1 37 PRO QD 1 38 ARG QB 6.000 5.900 6.100 3.832 3.394 4.310 2.506 18 20 [**-**************+**] 1
173 1 37 PRO QD 1 38 ARG QG 6.000 5.900 6.100 4.285 3.022 5.175 2.878 16 20 [***************+-***] 1
174 1 37 PRO QG 1 38 ARG H 6.000 5.900 6.100 2.840 2.590 3.075 3.310 15 20 [**************+**-**] 1
175 1 37 PRO QG 1 38 ARG QB 6.000 5.900 6.100 3.698 3.180 4.161 2.720 4 20 [***+***********-****] 1
176 1 37 PRO QG 1 38 ARG HE 6.000 5.900 6.100 3.077 2.229 3.956 3.671 1 20 [+*****-*************] 1
177 1 38 ARG H 1 39 ALA H 6.000 5.900 6.100 2.631 2.269 2.864 3.631 18 20 [*-***************+**] 1
178 1 38 ARG HA 1 38 ARG HE 6.000 5.900 6.100 4.415 3.061 4.664 2.839 10 20 [*********+****-*****] 1
179 1 38 ARG HA 1 39 ALA H 6.000 5.900 6.100 2.841 2.696 3.043 3.204 8 20 [-******+************] 1
180 1 38 ARG QB 1 39 ALA H 6.000 5.900 6.100 3.797 3.658 3.889 2.242 18 20 [**************-**+**] 1
181 1 38 ARG QB 1 40 LYS H 6.000 5.900 6.100 5.116 4.241 5.692 1.659 3 13 "[**+ * **-1* * **** 2]" 1
182 1 39 ALA H 1 40 LYS H 6.000 5.900 6.100 4.458 4.075 4.627 1.825 3 20 [**+********-********] 1
183 1 39 ALA HA 1 40 LYS H 6.000 5.900 6.100 2.151 2.050 2.254 3.850 2 20 [*+*-****************] 1
184 1 39 ALA MB 1 40 LYS H 6.000 5.900 6.100 3.106 2.630 3.530 3.270 19 20 [**-***************+*] 1
185 1 39 ALA MB 1 40 LYS HA 6.000 5.900 6.100 4.607 4.301 4.984 1.599 9 20 [**-*****+***********] 1
186 1 40 LYS H 1 40 LYS QD 6.000 5.900 6.100 3.106 1.874 4.151 4.026 2 20 [*+**-***************] 1
187 1 40 LYS H 1 40 LYS QZ 6.000 5.900 6.100 3.706 2.349 4.214 3.551 2 20 [*+**-***************] 1
188 1 40 LYS HA 1 40 LYS QE 6.000 5.900 6.100 4.496 3.207 5.456 2.693 6 18 "[*****+ **** ***-****]" 1
189 1 40 LYS HA 1 41 LYS H 6.000 5.900 6.100 2.652 2.109 3.557 3.791 19 20 [*********-********+*] 1
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