NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481188 |
1b2i   |
4276 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b2i
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 369
_Distance_constraint_stats_list.Viol_count 3019
_Distance_constraint_stats_list.Viol_total 150985.781
_Distance_constraint_stats_list.Viol_max 13.860
_Distance_constraint_stats_list.Viol_rms 2.3155
_Distance_constraint_stats_list.Viol_average_all_restraints 1.0229
_Distance_constraint_stats_list.Viol_average_violations_only 2.5006
_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 6 MET 347.647 8.455 1 20 [+*****-*************]
1 7 HIS 2.726 0.445 13 0 "[ . 1 . 2]"
1 10 GLY 79.881 5.110 9 20 [******-*+***********]
1 11 GLU 49.350 3.393 8 20 [*******+**-*********]
1 12 ASN 4.186 0.993 3 2 "[ + - 1 . 2]"
1 13 TYR 16.952 0.993 3 16 "[**+*- *1**********]"
1 14 ASP 72.414 3.339 13 20 [************+**-****]
1 15 GLY 3.538 1.300 8 2 "[ . + 1 - . 2]"
1 16 LYS 3.538 1.300 8 2 "[ . + 1 - . 2]"
1 17 ILE 205.089 8.310 7 20 [******+*************]
1 18 SER 328.263 7.390 6 20 [*****+****-*********]
1 19 LYS 556.653 6.455 10 20 [*********+-*********]
1 20 THR 301.479 6.071 12 20 [***********+**-*****]
1 21 MET 83.833 2.228 15 20 [***********-**+*****]
1 22 SER 17.347 0.636 5 19 "[****+*** **-********]"
1 23 GLY 42.041 2.544 9 20 [********+******-****]
1 24 LEU 181.985 6.071 12 20 [***********+***-****]
1 25 GLU 172.624 6.019 12 20 [***********+-*******]
1 26 CYS 416.559 8.697 15 20 [*********-****+*****]
1 27 GLN 462.352 8.323 14 20 [*****-*******+******]
1 28 ALA 222.812 5.488 15 20 [**************+****-]
1 29 TRP 88.428 3.161 17 20 [********-*******+***]
1 30 ASP 55.234 1.140 16 20 [********-******+****]
1 31 SER 66.502 1.977 6 20 [*****+*************-]
1 32 GLN 37.403 1.585 14 20 [*************+*****-]
1 33 SER 63.732 1.977 6 20 [*****+*************-]
1 34 PRO 89.471 5.438 18 20 [****************-+**]
1 35 HIS 20.270 1.217 12 20 [*********-*+********]
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 HIS 148.231 8.032 8 20 [*******+***********-]
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PRO 406.893 9.304 15 20 [*********-****+*****]
1 42 SER 2.742 0.363 5 0 "[ . 1 . 2]"
1 43 LYS 31.323 2.275 10 17 "[*********+*- ** ***]"
1 44 PHE 153.554 4.351 18 20 [*************-***+**]
1 45 PRO 103.759 3.182 4 20 [***+*******-********]
1 46 ASN 69.030 1.683 10 20 [-********+**********]
1 47 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ASN 211.799 7.880 14 20 [-************+******]
1 49 LEU 296.723 9.304 15 20 [************-*+*****]
1 50 LYS 171.769 6.223 6 20 [*****+***-**********]
1 51 LYS 70.101 2.756 15 20 [**************+***-*]
1 52 ASN 474.599 8.697 15 20 [**************+*****]
1 53 TYR 452.193 7.390 6 20 [*****+*******-******]
1 54 CYS 681.069 8.869 15 20 [*************-+*****]
1 55 ARG 698.703 13.860 16 20 [***-***********+****]
1 56 ASN 291.474 6.270 11 20 [**********+*****-***]
1 57 PRO 68.000 1.718 4 20 [***+*****-**********]
1 58 ASP 60.274 1.771 10 20 [*********+*********-]
1 59 ARG 123.708 6.270 11 20 [**********+**-******]
1 60 GLU 49.560 1.402 4 20 [***+***************-]
1 61 LEU 59.558 1.402 4 20 [***+****-***********]
1 62 ARG 192.588 8.900 8 20 [*******+-***********]
1 63 PRO 396.865 13.860 16 20 [**********-****+****]
1 64 TRP 1193.759 13.307 14 20 [*-***********+******]
1 66 PHE 383.659 12.239 7 20 [**-***+*************]
1 67 THR 456.683 9.869 7 20 [******+************-]
1 68 THR 1.111 0.112 2 0 "[ . 1 . 2]"
1 69 ASP 215.459 4.112 19 20 [*********-********+*]
1 70 PRO 89.471 5.438 18 20 [****************-+**]
1 71 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 LYS 187.052 4.112 19 20 [*********-********+*]
1 73 ARG 371.724 12.239 7 20 [******+****-********]
1 74 TRP 14.233 0.407 20 0 "[ . 1 . 2]"
1 75 GLU 235.986 9.869 7 20 [*****-+*************]
1 76 LEU 819.795 13.307 14 20 [*************+****-*]
1 77 CYS 721.315 10.365 10 20 [*********+********-*]
1 78 ASP 147.293 5.780 15 20 [*-************+*****]
1 79 ILE 600.670 8.869 15 20 [**************+**-**]
1 80 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 ARG 155.984 8.455 1 20 [+***********-*******]
1 82 CYS 109.110 6.145 1 20 [+***********-*******]
1 83 THR 0.053 0.053 11 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 26 CYS H 1 27 GLN H 4.900 3.400 6.400 4.561 4.392 4.615 . 0 0 "[ . 1 . 2]" 1
2 1 27 GLN H 1 67 THR HA 3.300 2.300 4.300 8.543 8.242 8.815 4.515 14 20 [*************+-*****] 1
3 1 26 CYS QB 1 27 GLN H 3.400 2.800 4.400 3.698 3.562 3.823 . 0 0 "[ . 1 . 2]" 1
4 1 60 GLU H 1 61 LEU H 5.000 3.500 6.500 2.250 2.098 2.372 1.402 4 20 [***+*******-********] 1
5 1 61 LEU H 1 62 ARG H 3.000 2.100 3.900 3.025 2.677 3.420 . 0 0 "[ . 1 . 2]" 1
6 1 61 LEU H 1 61 LEU HA 3.800 2.700 4.900 2.128 2.051 2.263 0.649 15 18 "[*****-******* +*** *]" 1
7 1 60 GLU QB 1 61 LEU H 3.200 2.200 4.200 3.862 3.722 3.943 . 0 0 "[ . 1 . 2]" 1
8 1 61 LEU H 1 61 LEU HB3 2.700 . 3.500 2.859 2.664 3.044 . 0 0 "[ . 1 . 2]" 1
9 1 78 ASP H 1 79 ILE H 4.500 3.100 5.900 4.222 4.153 4.250 . 0 0 "[ . 1 . 2]" 1
10 1 77 CYS QB 1 78 ASP H 3.000 2.400 3.900 2.635 2.433 2.849 . 0 0 "[ . 1 . 2]" 1
11 1 78 ASP H 1 78 ASP HB3 3.100 2.200 4.000 3.187 3.067 3.300 . 0 0 "[ . 1 . 2]" 1
12 1 78 ASP H 1 79 ILE MD 5.000 3.500 6.500 6.803 6.658 6.891 0.391 3 0 "[ . 1 . 2]" 1
13 1 10 GLY H 1 11 GLU H 3.000 2.100 3.900 2.440 2.178 3.015 . 0 0 "[ . 1 . 2]" 1
14 1 11 GLU H 1 12 ASN H 3.400 2.400 4.400 2.568 2.095 3.035 0.305 10 0 "[ . 1 . 2]" 1
15 1 6 MET H 1 82 CYS H 3.300 2.300 4.300 9.753 8.095 10.445 6.145 1 20 [+***********-*******] 1
16 1 6 MET H 1 6 MET QB 3.400 2.400 4.400 3.044 2.677 3.430 . 0 0 "[ . 1 . 2]" 1
17 1 54 CYS QB 1 55 ARG H 3.700 2.600 4.800 3.892 3.695 4.030 . 0 0 "[ . 1 . 2]" 1
18 1 55 ARG H 1 55 ARG QB 3.600 2.500 4.700 2.628 2.500 2.721 0.000 4 0 "[ . 1 . 2]" 1
19 1 76 LEU H 1 77 CYS H 4.600 3.200 6.000 3.330 3.175 3.462 0.025 13 0 "[ . 1 . 2]" 1
20 1 64 TRP HA 1 77 CYS H 3.400 2.400 4.400 14.425 14.153 14.765 10.365 10 20 [*********+*******-**] 1
21 1 77 CYS H 1 79 ILE MD 5.000 3.500 6.500 8.908 8.690 9.109 2.609 14 20 [***-*********+******] 1
22 1 58 ASP H 1 60 GLU H 4.200 2.900 5.500 5.427 5.131 5.720 0.220 10 0 "[ . 1 . 2]" 1
23 1 60 GLU H 1 60 GLU QB 2.800 . 3.600 2.729 2.598 2.964 . 0 0 "[ . 1 . 2]" 1
24 1 76 LEU QB 1 77 CYS H 2.900 . 3.800 2.138 2.067 2.172 . 0 0 "[ . 1 . 2]" 1
25 1 21 MET H 1 22 SER H 3.200 2.200 4.200 4.449 4.365 4.533 0.333 9 0 "[ . 1 . 2]" 1
26 1 21 MET H 1 75 GLU QG 4.200 3.000 5.400 7.248 6.687 7.628 2.228 15 20 [*****-********+*****] 1
27 1 54 CYS H 1 55 ARG H 5.000 3.500 6.500 1.960 1.626 2.498 1.874 13 20 [************+*****-*] 1
28 1 19 LYS HA 1 20 THR H 2.900 . 3.800 2.874 2.706 3.077 . 0 0 "[ . 1 . 2]" 1
29 1 19 LYS HB2 1 20 THR H 3.800 2.700 4.900 4.680 4.535 4.790 . 0 0 "[ . 1 . 2]" 1
30 1 19 LYS HB3 1 20 THR H 3.700 2.600 4.800 4.312 4.002 4.609 . 0 0 "[ . 1 . 2]" 1
31 1 20 THR H 1 26 CYS H 4.100 2.900 5.300 7.865 7.465 8.169 2.869 15 20 [************-*+*****] 1
32 1 20 THR H 1 23 GLY H 4.900 3.400 6.400 8.502 8.043 8.944 2.544 9 20 [********+******-****] 1
33 1 6 MET QB 1 10 GLY H 3.800 3.100 5.000 8.994 7.835 10.110 5.110 9 20 [******-*+***********] 1
34 1 69 ASP H 1 69 ASP QB 2.800 . 3.600 2.399 2.368 2.453 . 0 0 "[ . 1 . 2]" 1
35 1 71 ASN H 1 72 LYS H 2.600 . 3.400 2.475 2.323 2.703 . 0 0 "[ . 1 . 2]" 1
36 1 58 ASP H 1 58 ASP HB3 3.400 2.400 4.400 3.610 3.417 3.754 . 0 0 "[ . 1 . 2]" 1
37 1 57 PRO QD 1 58 ASP H . 3.400 4.300 3.927 2.906 4.547 0.494 14 0 "[ . 1 . 2]" 1
38 1 37 HIS QB 1 38 GLY H 3.000 2.400 3.900 3.809 3.561 3.895 . 0 0 "[ . 1 . 2]" 1
39 1 18 SER H 1 54 CYS H 4.300 3.000 5.600 8.314 7.387 8.768 3.168 10 20 [*********+**-*******] 1
40 1 18 SER H 1 19 LYS H 2.700 . 3.500 4.506 4.366 4.627 1.127 19 20 [************-*****+*] 1
41 1 18 SER H 1 18 SER HA 4.200 2.900 5.500 2.898 2.845 2.944 0.055 11 0 "[ . 1 . 2]" 1
42 1 17 ILE HA 1 18 SER H 2.800 . 3.600 3.478 3.320 3.671 0.071 3 0 "[ . 1 . 2]" 1
43 1 51 LYS H 1 51 LYS QB 4.400 3.100 5.100 2.537 2.354 2.600 0.746 15 19 "[******* ******+***-*]" 1
44 1 51 LYS H 1 51 LYS HA 2.700 . 3.500 2.884 2.790 3.004 . 0 0 "[ . 1 . 2]" 1
45 1 36 ALA H 1 37 HIS H 4.000 2.800 5.200 4.293 4.240 4.426 . 0 0 "[ . 1 . 2]" 1
46 1 27 GLN H 1 28 ALA H 4.700 3.300 6.100 4.486 4.443 4.521 . 0 0 "[ . 1 . 2]" 1
47 1 27 GLN HA 1 28 ALA H 3.000 2.100 3.900 2.051 1.973 2.118 0.127 10 0 "[ . 1 . 2]" 1
48 1 25 GLU H 1 26 CYS H 5.000 3.500 6.500 4.348 4.156 4.499 . 0 0 "[ . 1 . 2]" 1
49 1 30 ASP H 1 31 SER H 3.000 2.100 3.900 2.923 2.736 3.295 . 0 0 "[ . 1 . 2]" 1
50 1 29 TRP H 1 30 ASP H 2.900 . 3.800 4.645 4.611 4.695 0.895 19 20 [******************+-] 1
51 1 24 LEU H 1 25 GLU H 4.400 3.100 5.700 3.567 2.887 4.054 0.213 16 0 "[ . 1 . 2]" 1
52 1 25 GLU H 1 25 GLU QB 2.700 . 3.500 2.592 2.238 2.797 . 0 0 "[ . 1 . 2]" 1
53 1 67 THR H 1 75 GLU H 4.600 3.200 6.000 15.582 15.042 15.869 9.869 7 20 [******+*****-*******] 1
54 1 13 TYR H 1 14 ASP H 4.600 3.200 6.000 2.547 2.279 3.218 0.921 17 16 "[***** *1*****-+***]" 1
55 1 74 TRP HB3 1 75 GLU H 4.500 3.200 5.800 3.846 3.536 4.455 . 0 0 "[ . 1 . 2]" 1
56 1 14 ASP H 1 14 ASP QB 3.500 2.500 4.500 2.215 2.085 2.358 0.415 13 0 "[ . 1 . 2]" 1
57 1 80 PRO HB3 1 81 ARG H 3.000 2.100 3.900 2.660 2.193 3.333 . 0 0 "[ . 1 . 2]" 1
58 1 46 ASN H 1 46 ASN QB 3.100 2.200 4.000 2.538 2.479 2.675 . 0 0 "[ . 1 . 2]" 1
59 1 45 PRO QG 1 46 ASN H 3.500 2.500 4.500 4.672 4.370 5.054 0.554 18 4 "[ - * 1 * . + 2]" 1
60 1 26 CYS H 1 26 CYS QB 3.000 2.600 3.900 2.219 2.092 2.436 0.508 10 1 "[ . + . 2]" 1
61 1 25 GLU QB 1 26 CYS H 3.800 2.700 4.900 2.044 1.890 2.360 0.810 10 18 "[******** +**-** ****]" 1
62 1 19 LYS HA 1 26 CYS H 3.600 2.500 4.700 8.535 8.231 9.022 4.322 12 20 [***********+*******-] 1
63 1 12 ASN H 1 13 TYR H 3.300 2.300 4.300 2.819 2.615 3.135 . 0 0 "[ . 1 . 2]" 1
64 1 32 GLN H 1 33 SER H 2.800 . 3.700 4.080 3.755 4.312 0.612 18 5 "[ * * 1 * . + -]" 1
65 1 32 GLN H 1 32 GLN HB3 3.700 2.600 4.800 2.822 2.650 3.050 . 0 0 "[ . 1 . 2]" 1
66 1 32 GLN H 1 32 GLN HB2 2.900 . 3.800 3.150 2.654 3.445 . 0 0 "[ . 1 . 2]" 1
67 1 31 SER H 1 32 GLN H 4.100 2.900 5.300 4.044 3.739 4.350 . 0 0 "[ . 1 . 2]" 1
68 1 22 SER H 1 23 GLY H 2.900 . 3.800 3.013 2.902 3.205 . 0 0 "[ . 1 . 2]" 1
69 1 67 THR H 1 68 THR H 4.200 2.900 5.500 4.481 4.411 4.535 . 0 0 "[ . 1 . 2]" 1
70 1 42 SER H 1 42 SER HA 3.700 2.600 4.800 2.954 2.919 2.979 . 0 0 "[ . 1 . 2]" 1
71 1 42 SER H 1 44 PHE H 4.000 2.800 5.200 5.321 5.046 5.563 0.363 5 0 "[ . 1 . 2]" 1
72 1 41 PRO QB 1 42 SER H 3.400 2.400 4.300 3.913 3.870 3.942 . 0 0 "[ . 1 . 2]" 1
73 1 48 ASN H 1 49 LEU H 3.300 2.300 4.300 4.595 4.498 4.747 0.447 14 0 "[ . 1 . 2]" 1
74 1 48 ASN H 1 48 ASN HA 3.800 2.700 4.900 2.869 2.791 2.911 . 0 0 "[ . 1 . 2]" 1
75 1 31 SER H 1 31 SER QB 3.900 2.700 4.400 2.532 2.377 2.755 0.323 5 0 "[ . 1 . 2]" 1
76 1 48 ASN H 1 48 ASN QB 4.200 2.900 4.700 2.204 2.158 2.251 0.742 10 20 [**-******+**********] 1
77 1 47 LYS HB2 1 48 ASN H 3.800 2.700 4.900 3.884 3.139 4.045 . 0 0 "[ . 1 . 2]" 1
78 1 69 ASP QB 1 72 LYS H 4.100 2.900 5.300 6.125 5.878 6.423 1.123 13 20 [*********-**+*******] 1
79 1 72 LYS H 1 72 LYS QB 3.300 2.300 4.300 2.249 2.172 2.306 0.128 2 0 "[ . 1 . 2]" 1
80 1 48 ASN QB 1 48 ASN HD21 3.700 2.600 3.800 2.216 2.100 2.296 0.500 19 0 "[ . 1 . 2]" 1
81 1 22 SER H 1 22 SER HB2 4.200 2.900 5.500 3.503 3.442 3.566 . 0 0 "[ . 1 . 2]" 1
82 1 32 GLN HB2 1 33 SER H 4.100 2.900 5.300 4.354 4.265 4.476 . 0 0 "[ . 1 . 2]" 1
83 1 33 SER H 1 33 SER QB 3.600 2.500 4.700 3.261 3.146 3.404 . 0 0 "[ . 1 . 2]" 1
84 1 29 TRP H 1 29 TRP QB 3.300 2.300 4.300 2.525 2.470 2.599 . 0 0 "[ . 1 . 2]" 1
85 1 51 LYS H 1 52 ASN H 3.800 2.700 4.900 4.587 4.287 4.681 . 0 0 "[ . 1 . 2]" 1
86 1 51 LYS HA 1 52 ASN H 3.800 2.700 4.900 2.241 2.017 2.532 0.683 4 7 "[ +. * -*** *2]" 1
87 1 51 LYS QB 1 52 ASN H 2.400 . 3.100 2.632 2.157 3.613 0.513 15 1 "[ . 1 + 2]" 1
88 1 53 TYR H 1 53 TYR QB 2.800 . 3.600 2.584 2.477 2.879 . 0 0 "[ . 1 . 2]" 1
89 1 52 ASN QB 1 53 TYR H 4.500 3.200 4.700 2.086 1.997 2.200 1.203 15 20 [*******-******+*****] 1
90 1 13 TYR H 1 13 TYR HB3 2.700 . 3.500 2.602 2.295 2.900 . 0 0 "[ . 1 . 2]" 1
91 1 17 ILE H 1 79 ILE MD 5.000 3.500 6.500 14.153 12.833 14.810 8.310 7 20 [******+***********-*] 1
92 1 17 ILE H 1 18 SER H 4.600 3.200 6.000 2.142 1.667 3.454 1.533 1 18 "[+***** *******-****2]" 1
93 1 17 ILE H 1 17 ILE HA 4.000 2.800 5.200 2.903 2.259 3.021 0.541 20 2 "[ . - 1 . +]" 1
94 1 13 TYR H 1 13 TYR HB2 3.000 2.100 3.900 2.768 2.489 3.078 . 0 0 "[ . 1 . 2]" 1
95 1 75 GLU HA 1 76 LEU H 2.700 . 3.500 2.211 2.091 2.368 . 0 0 "[ . 1 . 2]" 1
96 1 76 LEU H 1 76 LEU QB . 2.600 3.500 2.232 2.205 2.279 0.395 10 0 "[ . 1 . 2]" 1
97 1 73 ARG HD3 1 74 TRP H 3.400 2.400 4.400 4.238 4.110 4.362 . 0 0 "[ . 1 . 2]" 1
98 1 73 ARG HB3 1 74 TRP H 3.200 2.200 4.200 4.516 4.435 4.598 0.398 18 0 "[ . 1 . 2]" 1
99 1 73 ARG HB2 1 74 TRP H 3.100 2.200 4.000 3.643 3.380 4.133 0.133 10 0 "[ . 1 . 2]" 1
100 1 44 PHE H 1 45 PRO QD 3.500 2.400 4.300 4.638 3.180 5.969 1.669 10 11 "[* **.***-+ ** *]" 1
101 1 19 LYS H 1 19 LYS HA 3.500 2.400 4.600 2.951 2.915 2.977 . 0 0 "[ . 1 . 2]" 1
102 1 20 THR H 1 24 LEU H 3.100 2.200 4.000 8.477 7.615 10.071 6.071 12 20 [***********+***-****] 1
103 1 77 CYS QB 1 79 ILE H 3.600 2.500 4.700 5.526 5.411 5.634 0.934 14 20 [*************+***-**] 1
104 1 79 ILE H 1 79 ILE MD 5.000 3.500 6.500 3.670 3.420 3.874 0.080 4 0 "[ . 1 . 2]" 1
105 1 49 LEU HA 1 50 LYS H 2.800 . 3.600 2.887 2.304 3.360 . 0 0 "[ . 1 . 2]" 1
106 1 46 ASN QB 1 48 ASN HD22 5.000 3.500 6.500 6.003 5.533 6.251 . 0 0 "[ . 1 . 2]" 1
107 1 19 LYS HA 1 19 LYS HB2 2.900 . 3.800 2.520 2.292 2.716 . 0 0 "[ . 1 . 2]" 1
108 1 19 LYS HA 1 19 LYS HB3 3.300 2.300 4.300 3.057 2.963 3.086 . 0 0 "[ . 1 . 2]" 1
109 1 64 TRP H 1 64 TRP HA 3.500 2.500 4.500 2.930 2.767 2.974 . 0 0 "[ . 1 . 2]" 1
110 1 19 LYS HA 1 25 GLU H 5.000 3.500 6.500 9.006 8.501 9.663 3.163 17 20 [*****-**********+***] 1
111 1 19 LYS HA 1 24 LEU H 4.300 3.000 5.600 10.212 9.679 11.392 5.792 12 20 [***********+***-****] 1
112 1 64 TRP HA 1 64 TRP QB 3.600 2.500 3.900 2.434 2.364 2.484 0.136 17 0 "[ . 1 . 2]" 1
113 1 67 THR HA 1 69 ASP H 3.900 2.700 5.100 6.516 6.486 6.569 1.469 15 20 [**************+****-] 1
114 1 56 ASN HA 1 58 ASP H 3.700 2.600 4.800 6.412 6.311 6.571 1.771 10 20 [*********+***-******] 1
115 1 56 ASN HA 1 57 PRO QD 3.000 2.100 3.900 4.745 3.682 5.618 1.718 4 16 "[***+*****1****. -* *]" 1
116 1 56 ASN HA 1 57 PRO HG2 5.000 3.500 6.500 4.358 3.655 6.405 . 0 0 "[ . 1 . 2]" 1
117 1 18 SER HA 1 54 CYS H 3.100 2.200 4.000 8.279 7.546 8.675 4.675 6 20 [*****+******-*******] 1
118 1 18 SER HA 1 19 LYS H 3.600 2.500 4.700 2.120 1.988 2.315 0.512 11 1 "[ . 1+ . 2]" 1
119 1 44 PHE HA 1 46 ASN H 3.800 2.700 4.900 3.756 3.633 3.947 . 0 0 "[ . 1 . 2]" 1
120 1 12 ASN H 1 12 ASN HA 3.400 2.400 4.400 2.808 2.708 2.892 . 0 0 "[ . 1 . 2]" 1
121 1 12 ASN HA 1 12 ASN HB3 3.000 2.100 3.900 2.983 2.359 3.076 . 0 0 "[ . 1 . 2]" 1
122 1 44 PHE HA 1 45 PRO QG 5.000 3.500 6.500 5.193 4.699 5.897 . 0 0 "[ . 1 . 2]" 1
123 1 12 ASN HA 1 13 TYR H 3.300 2.300 4.300 3.518 3.420 3.571 . 0 0 "[ . 1 . 2]" 1
124 1 44 PHE H 1 44 PHE HA 2.700 . 3.500 2.781 2.735 2.881 . 0 0 "[ . 1 . 2]" 1
125 1 44 PHE HA 1 45 PRO QD 2.800 2.400 3.600 5.526 3.897 6.782 3.182 4 17 "[***+.****** *-*** **]" 1
126 1 6 MET HA 1 7 HIS H 2.600 . 3.400 2.222 2.079 2.523 . 0 0 "[ . 1 . 2]" 1
127 1 69 ASP HA 1 72 LYS H 4.200 3.000 5.400 6.863 6.727 6.951 1.551 1 20 [+********-**********] 1
128 1 69 ASP H 1 69 ASP HA 3.000 2.100 3.900 2.904 2.888 2.925 . 0 0 "[ . 1 . 2]" 1
129 1 69 ASP HA 1 72 LYS QB 4.500 3.100 5.900 7.389 7.273 7.620 1.720 19 20 [********-*********+*] 1
130 1 55 ARG HA 1 55 ARG QB 3.200 2.400 4.200 2.376 2.287 2.409 0.113 19 0 "[ . 1 . 2]" 1
131 1 55 ARG HA 1 55 ARG HD2 3.100 2.200 4.000 4.694 4.606 4.765 0.765 15 20 [***-**********+*****] 1
132 1 61 LEU H 1 62 ARG HA 4.400 3.100 5.700 5.361 5.167 5.549 . 0 0 "[ . 1 . 2]" 1
133 1 62 ARG HA 1 62 ARG HB2 3.100 2.200 4.000 2.503 2.430 2.568 . 0 0 "[ . 1 . 2]" 1
134 1 62 ARG HA 1 62 ARG QG 4.300 3.000 5.600 3.263 2.644 3.668 0.356 12 0 "[ . 1 . 2]" 1
135 1 53 TYR HA 1 54 CYS H 2.600 . 3.400 3.532 3.417 3.586 0.186 9 0 "[ . 1 . 2]" 1
136 1 18 SER HA 1 53 TYR HA 3.600 2.500 4.700 11.646 10.810 12.090 7.390 6 20 [*****+******-*******] 1
137 1 33 SER QB 1 35 HIS HA 4.300 3.000 5.600 6.613 6.420 6.817 1.217 12 20 [*********-*+********] 1
138 1 26 CYS HA 1 27 GLN H 2.500 . 3.300 2.265 2.180 2.353 . 0 0 "[ . 1 . 2]" 1
139 1 26 CYS H 1 26 CYS HA 3.000 2.100 3.900 2.916 2.873 2.968 . 0 0 "[ . 1 . 2]" 1
140 1 26 CYS HA 1 67 THR HA 3.200 2.200 4.200 9.730 9.403 10.158 5.958 14 20 [***-*********+******] 1
141 1 46 ASN H 1 46 ASN HA 3.000 2.100 3.900 2.980 2.962 2.989 . 0 0 "[ . 1 . 2]" 1
142 1 46 ASN HA 1 48 ASN H 4.600 3.200 6.000 2.893 2.601 3.347 0.599 15 3 "[- . 1* + 2]" 1
143 1 71 ASN H 1 71 ASN HA 2.900 . 3.800 2.905 2.876 2.940 . 0 0 "[ . 1 . 2]" 1
144 1 37 HIS H 1 37 HIS HA 3.600 2.500 4.700 2.898 2.883 2.920 . 0 0 "[ . 1 . 2]" 1
145 1 37 HIS HA 1 38 GLY H 2.800 . 3.600 2.212 2.030 2.335 . 0 0 "[ . 1 . 2]" 1
146 1 58 ASP HA 1 58 ASP HB2 2.500 . 3.300 2.996 2.841 3.103 . 0 0 "[ . 1 . 2]" 1
147 1 31 SER HA 1 32 GLN H 2.500 . 3.300 3.169 2.935 3.387 0.087 7 0 "[ . 1 . 2]" 1
148 1 31 SER H 1 31 SER HA 3.100 2.200 4.000 2.904 2.828 2.980 . 0 0 "[ . 1 . 2]" 1
149 1 31 SER HA 1 33 SER H 3.400 2.400 4.400 6.126 5.539 6.377 1.977 6 20 [*****+*************-] 1
150 1 31 SER HA 1 32 GLN HB3 4.300 3.000 5.600 5.153 4.866 5.376 . 0 0 "[ . 1 . 2]" 1
151 1 27 GLN H 1 52 ASN HA 3.900 2.700 5.100 13.122 12.772 13.423 8.323 14 20 [************-+******] 1
152 1 6 MET H 1 81 ARG HA 3.000 2.100 3.900 11.699 10.047 12.355 8.455 1 20 [+***********-*******] 1
153 1 20 THR HA 1 21 MET H 2.400 . 3.100 2.109 2.018 2.184 . 0 0 "[ . 1 . 2]" 1
154 1 81 ARG HA 1 82 CYS H 2.500 . 3.300 2.077 1.973 2.322 . 0 0 "[ . 1 . 2]" 1
155 1 14 ASP HA 1 14 ASP QB 3.000 2.100 3.900 2.327 2.223 2.437 . 0 0 "[ . 1 . 2]" 1
156 1 22 SER HA 1 22 SER HB2 3.100 2.200 4.000 2.430 2.373 2.472 . 0 0 "[ . 1 . 2]" 1
157 1 76 LEU H 1 76 LEU HA 3.600 2.500 4.700 2.802 2.751 2.860 . 0 0 "[ . 1 . 2]" 1
158 1 64 TRP HA 1 76 LEU HA 3.300 2.300 4.300 17.243 17.018 17.607 13.307 14 20 [****-********+******] 1
159 1 64 TRP QB 1 76 LEU HA 3.000 2.500 3.900 14.053 13.596 14.783 10.883 14 20 [*************+*****-] 1
160 1 36 ALA HA 1 37 HIS H 2.600 . 3.400 2.357 2.130 2.505 . 0 0 "[ . 1 . 2]" 1
161 1 57 PRO HA 1 57 PRO QD 4.200 2.900 5.500 2.248 2.135 3.102 0.765 10 19 "[*********+******-* *]" 1
162 1 72 LYS HA 1 74 TRP H 4.700 3.300 6.100 3.834 3.595 3.993 . 0 0 "[ . 1 . 2]" 1
163 1 46 ASN QB 1 47 LYS HA 4.300 3.000 5.600 4.489 4.383 4.607 . 0 0 "[ . 1 . 2]" 1
164 1 47 LYS HA 1 48 ASN H 3.200 2.200 4.200 3.369 3.315 3.497 . 0 0 "[ . 1 . 2]" 1
165 1 54 CYS HA 1 55 ARG H 2.700 . 3.500 3.150 2.949 3.299 . 0 0 "[ . 1 . 2]" 1
166 1 25 GLU HA 1 26 CYS H 2.400 . 3.100 2.574 2.294 2.895 . 0 0 "[ . 1 . 2]" 1
167 1 19 LYS HA 1 25 GLU HA 3.200 2.200 4.200 9.658 9.268 10.219 6.019 12 20 [***********+*******-] 1
168 1 45 PRO HA 1 45 PRO QB 3.000 2.100 3.900 2.444 2.406 2.486 . 0 0 "[ . 1 . 2]" 1
169 1 45 PRO HA 1 45 PRO QG 3.300 2.300 4.300 2.525 2.395 2.721 . 0 0 "[ . 1 . 2]" 1
170 1 45 PRO HA 1 46 ASN H 2.900 . 3.800 3.286 3.239 3.329 . 0 0 "[ . 1 . 2]" 1
171 1 13 TYR H 1 13 TYR HA 3.200 2.200 4.200 2.973 2.908 3.005 . 0 0 "[ . 1 . 2]" 1
172 1 13 TYR HA 1 13 TYR HB2 3.100 2.200 4.000 2.538 2.449 2.611 . 0 0 "[ . 1 . 2]" 1
173 1 13 TYR HA 1 13 TYR HB3 3.700 2.600 4.800 3.071 3.053 3.081 . 0 0 "[ . 1 . 2]" 1
174 1 32 GLN HA 1 32 GLN HB3 3.000 2.100 3.900 3.081 3.060 3.105 . 0 0 "[ . 1 . 2]" 1
175 1 32 GLN HA 1 32 GLN HB2 3.200 2.200 4.200 2.546 2.515 2.628 . 0 0 "[ . 1 . 2]" 1
176 1 79 ILE HA 1 79 ILE MD 3.500 2.500 4.500 3.956 3.857 4.031 . 0 0 "[ . 1 . 2]" 1
177 1 50 LYS H 1 50 LYS HA 3.000 2.100 3.900 2.826 2.616 2.984 . 0 0 "[ . 1 . 2]" 1
178 1 50 LYS HA 1 51 LYS HA 3.500 2.400 4.600 4.539 4.440 4.659 0.059 13 0 "[ . 1 . 2]" 1
179 1 50 LYS HA 1 50 LYS QB 3.200 2.200 4.200 2.168 2.124 2.207 0.076 10 0 "[ . 1 . 2]" 1
180 1 48 ASN HA 1 48 ASN QB 3.100 2.200 3.900 2.466 2.424 2.498 . 0 0 "[ . 1 . 2]" 1
181 1 48 ASN HA 1 48 ASN HD21 5.000 3.500 6.500 3.460 2.855 4.569 0.645 11 5 "[ ** 1+*- . 2]" 1
182 1 29 TRP H 1 29 TRP HA 3.500 2.400 4.600 2.800 2.771 2.826 . 0 0 "[ . 1 . 2]" 1
183 1 29 TRP HA 1 29 TRP QB 3.400 2.400 4.200 2.354 2.205 2.426 0.195 16 0 "[ . 1 . 2]" 1
184 1 29 TRP HA 1 30 ASP H 4.500 3.100 5.900 2.252 2.155 2.320 0.945 20 20 [********-**********+] 1
185 1 41 PRO HA 1 44 PHE QB 3.700 2.600 4.800 8.245 7.657 9.151 4.351 18 20 [**-**************+**] 1
186 1 43 LYS HA 1 45 PRO QD 4.000 2.800 4.600 5.895 4.754 6.875 2.275 10 17 "[*********+*- ** ***]" 1
187 1 43 LYS HA 1 43 LYS HB3 2.500 . 3.300 2.329 2.239 2.382 . 0 0 "[ . 1 . 2]" 1
188 1 31 SER QB 1 32 GLN H . 3.400 4.400 1.981 1.815 2.208 1.585 14 20 [*************+*****-] 1
189 1 63 PRO HA 1 63 PRO QB 3.300 2.300 4.300 2.385 2.359 2.409 . 0 0 "[ . 1 . 2]" 1
190 1 21 MET HA 1 78 ASP H 3.600 2.500 4.700 6.233 5.747 6.485 1.785 6 20 [*-***+**************] 1
191 1 55 ARG H 1 63 PRO HA 3.700 2.600 4.800 18.046 17.218 18.660 13.860 16 20 [*-*************+****] 1
192 1 63 PRO HA 1 64 TRP H 2.600 . 3.400 3.546 3.512 3.591 0.191 2 0 "[ . 1 . 2]" 1
193 1 21 MET HA 1 22 SER H 3.700 2.600 4.800 2.039 1.964 2.108 0.636 5 19 "[****+*** **-********]" 1
194 1 21 MET HA 1 78 ASP HB3 3.800 2.700 4.900 4.189 3.946 4.518 . 0 0 "[ . 1 . 2]" 1
195 1 28 ALA HA 1 53 TYR H 3.600 2.500 4.700 9.919 9.580 10.153 5.453 8 20 [*******+**********-*] 1
196 1 28 ALA H 1 28 ALA HA 3.300 2.300 4.300 2.941 2.916 2.952 . 0 0 "[ . 1 . 2]" 1
197 1 28 ALA HA 1 30 ASP H 4.000 2.800 5.200 6.265 6.124 6.340 1.140 16 20 [***************+***-] 1
198 1 22 SER H 1 22 SER HB3 3.300 2.300 4.300 2.249 2.143 2.339 0.157 5 0 "[ . 1 . 2]" 1
199 1 61 LEU HA 1 62 ARG H 3.700 2.600 4.800 2.052 1.979 2.167 0.621 19 17 "[ *******-*****.***+2]" 1
200 1 61 LEU HA 1 61 LEU HB2 2.600 . 3.400 2.403 2.234 2.555 . 0 0 "[ . 1 . 2]" 1
201 1 17 ILE HA 1 54 CYS H 4.600 3.200 6.000 6.357 5.877 6.813 0.813 1 6 "[+ .* * *- . * 2]" 1
202 1 17 ILE HA 1 19 LYS H 3.600 2.500 4.700 5.808 5.579 6.237 1.537 13 20 [*******-****+*******] 1
203 1 27 GLN H 1 27 GLN HA 3.300 2.300 4.300 2.906 2.868 2.927 . 0 0 "[ . 1 . 2]" 1
204 1 59 ARG HA 1 59 ARG QB 2.500 . 3.300 2.288 2.255 2.332 . 0 0 "[ . 1 . 2]" 1
205 1 58 ASP H 1 59 ARG HA 5.000 3.500 6.500 4.154 3.970 4.437 . 0 0 "[ . 1 . 2]" 1
206 1 29 TRP QB 1 30 ASP H 3.700 2.600 4.100 2.683 2.583 2.884 0.017 7 0 "[ . 1 . 2]" 1
207 1 59 ARG HA 1 59 ARG QD 3.600 2.500 4.700 3.399 3.336 3.487 . 0 0 "[ . 1 . 2]" 1
208 1 59 ARG HA 1 59 ARG QG 3.300 2.300 4.300 2.999 2.941 3.108 . 0 0 "[ . 1 . 2]" 1
209 1 59 ARG HA 1 60 GLU H 2.800 . 3.600 3.547 3.432 3.590 . 0 0 "[ . 1 . 2]" 1
210 1 51 LYS HA 1 51 LYS QB 2.800 . 3.600 2.389 2.367 2.430 . 0 0 "[ . 1 . 2]" 1
211 1 64 TRP QB 1 77 CYS H 5.000 3.500 6.500 11.413 11.037 12.115 5.615 14 20 [*************+*****-] 1
212 1 75 GLU H 1 75 GLU HA 3.100 2.200 4.000 2.940 2.923 2.972 . 0 0 "[ . 1 . 2]" 1
213 1 75 GLU HA 1 75 GLU HB2 3.800 2.700 4.900 2.605 2.558 2.725 0.142 18 0 "[ . 1 . 2]" 1
214 1 57 PRO QD 1 57 PRO HG3 3.000 2.200 3.900 2.329 2.233 2.365 . 0 0 "[ . 1 . 2]" 1
215 1 45 PRO QD 1 46 ASN H 3.700 2.700 4.800 5.026 4.178 5.870 1.070 20 11 "[* **.***** -* +]" 1
216 1 45 PRO QB 1 45 PRO QD 3.800 2.700 4.700 2.299 2.140 2.500 0.560 8 9 "[* **.-*+ * ** 2]" 1
217 1 45 PRO QD 1 45 PRO QG 2.700 2.200 3.000 2.116 2.019 2.137 0.181 9 0 "[ . 1 . 2]" 1
218 1 73 ARG HD2 1 73 ARG QG 3.300 2.300 4.300 2.292 2.200 2.328 0.100 18 0 "[ . 1 . 2]" 1
219 1 32 GLN H 1 33 SER QB 5.000 3.500 6.500 4.215 3.662 4.954 . 0 0 "[ . 1 . 2]" 1
220 1 49 LEU HA 1 49 LEU QB 3.200 2.200 3.600 2.219 2.120 2.506 0.080 10 0 "[ . 1 . 2]" 1
221 1 54 CYS H 1 54 CYS QB 2.800 2.500 3.700 3.004 2.882 3.079 . 0 0 "[ . 1 . 2]" 1
222 1 64 TRP H 1 64 TRP QB 3.800 2.700 4.900 2.260 2.058 2.464 0.642 8 4 "[ - . + 1 * . * 2]" 1
223 1 54 CYS QB 1 79 ILE MD 3.600 2.600 4.700 12.468 12.202 12.909 8.209 2 20 [*+*******-**********] 1
224 1 64 TRP QB 1 76 LEU H 4.200 2.900 5.500 13.756 13.250 14.569 9.069 14 20 [************-+******] 1
225 1 59 ARG QD 1 59 ARG QG 3.200 2.200 4.200 2.002 1.980 2.042 0.220 6 0 "[ . 1 . 2]" 1
226 1 77 CYS H 1 77 CYS QB 3.000 2.200 3.900 2.832 2.753 2.896 . 0 0 "[ . 1 . 2]" 1
227 1 77 CYS QB 1 79 ILE MD 3.500 2.600 4.500 6.898 6.773 7.088 2.588 14 20 [*************+****-*] 1
228 1 11 GLU H 1 56 ASN QB 4.400 3.100 5.700 8.124 7.498 9.093 3.393 8 20 [*******+**-*********] 1
229 1 56 ASN H 1 56 ASN QB 2.900 . 3.800 2.634 2.544 2.713 . 0 0 "[ . 1 . 2]" 1
230 1 48 ASN QB 1 48 ASN HD22 4.100 2.900 4.500 3.273 3.200 3.323 . 0 0 "[ . 1 . 2]" 1
231 1 58 ASP H 1 58 ASP HB2 2.800 . 3.600 2.720 2.491 2.999 . 0 0 "[ . 1 . 2]" 1
232 1 37 HIS H 1 37 HIS QB 5.000 3.500 6.500 2.477 2.441 2.605 1.059 1 20 [+******************-] 1
233 1 44 PHE H 1 44 PHE QB . 2.800 3.500 2.669 2.423 2.867 0.377 20 0 "[ . 1 . 2]" 1
234 1 12 ASN H 1 12 ASN HB2 3.600 2.500 4.700 2.556 2.155 3.038 0.345 12 0 "[ . 1 . 2]" 1
235 1 46 ASN QB 1 48 ASN QB 5.000 3.500 6.500 2.308 2.147 2.609 1.353 12 20 [***********+******-*] 1
236 1 29 TRP QB 1 41 PRO QB 4.400 3.100 5.700 8.376 8.059 8.861 3.161 17 20 [*********-******+***] 1
237 1 54 CYS QB 1 77 CYS QB 3.000 2.500 3.900 9.402 9.195 9.626 5.726 20 20 [**-****************+] 1
238 1 63 PRO QB 1 77 CYS QB 4.900 3.400 6.400 9.543 9.141 10.263 3.863 8 20 [*******+**********-*] 1
239 1 66 PHE QB 1 73 ARG QG 4.800 3.400 6.200 18.002 17.537 18.439 12.239 7 20 [****-*+*************] 1
240 1 27 GLN H 1 66 PHE QB 4.900 3.400 6.400 10.031 9.839 10.252 3.852 19 20 [**-***************+*] 1
241 1 19 LYS H 1 77 CYS QB 5.000 3.500 6.500 12.664 12.396 12.955 6.455 10 20 [*********+****-*****] 1
242 1 75 GLU QG 1 76 LEU H 2.900 2.200 3.800 3.794 3.438 4.149 0.349 10 0 "[ . 1 . 2]" 1
243 1 75 GLU HA 1 75 GLU QG 3.700 2.600 4.000 2.717 2.243 2.804 0.357 13 0 "[ . 1 . 2]" 1
244 1 75 GLU HB2 1 75 GLU QG 3.000 2.100 3.900 2.467 2.419 2.566 . 0 0 "[ . 1 . 2]" 1
245 1 50 LYS QB 1 53 TYR QB 3.400 2.400 4.400 10.340 9.200 10.623 6.223 6 20 [*****+********-*****] 1
246 1 53 TYR QB 1 54 CYS H 3.700 2.600 3.900 1.871 1.710 2.044 0.890 3 20 [**+**********-******] 1
247 1 12 ASN H 1 12 ASN HB3 3.300 2.300 4.300 2.700 2.382 3.609 . 0 0 "[ . 1 . 2]" 1
248 1 78 ASP HB3 1 79 ILE H 4.600 3.200 6.000 3.758 3.626 3.895 . 0 0 "[ . 1 . 2]" 1
249 1 30 ASP H 1 30 ASP HB3 3.200 2.300 4.100 3.604 3.564 3.639 . 0 0 "[ . 1 . 2]" 1
250 1 26 CYS QB 1 52 ASN QB 3.200 2.500 3.900 11.761 11.147 12.597 8.697 15 20 [************-*+*****] 1
251 1 32 GLN HB3 1 33 SER H 4.100 2.900 5.300 4.299 4.221 4.469 . 0 0 "[ . 1 . 2]" 1
252 1 69 ASP QB 1 72 LYS QB 4.100 3.200 5.300 6.955 6.801 7.209 1.909 13 20 [*-**********+*******] 1
253 1 41 PRO QB 1 49 LEU QB 3.400 2.400 4.400 10.304 9.780 10.889 6.489 10 20 [****-****+**********] 1
254 1 28 ALA HA 1 52 ASN QB 4.100 2.900 5.300 10.105 9.761 10.788 5.488 15 20 [*****-********+*****] 1
255 1 55 ARG QB 1 57 PRO QD 3.100 2.200 4.000 3.738 2.861 5.358 1.358 4 3 "[ +. 1 -*. 2]" 1
256 1 57 PRO QD 1 57 PRO HG2 3.100 2.400 4.000 2.266 2.198 2.529 0.202 4 0 "[ . 1 . 2]" 1
257 1 57 PRO QB 1 57 PRO QD 4.200 2.900 5.500 2.786 2.242 2.925 0.658 19 2 "[ . - . +2]" 1
258 1 66 PHE QB 1 67 THR H 3.700 2.600 4.400 3.209 3.062 3.359 . 0 0 "[ . 1 . 2]" 1
259 1 27 GLN QB 1 66 PHE QB 3.100 2.200 4.000 7.750 7.449 8.022 4.022 1 20 [+************-******] 1
260 1 45 PRO QB 1 46 ASN H 5.000 3.500 6.500 3.483 3.390 3.557 0.110 15 0 "[ . 1 . 2]" 1
261 1 78 ASP H 1 78 ASP HB2 3.000 2.100 3.900 3.430 3.313 3.583 . 0 0 "[ . 1 . 2]" 1
262 1 78 ASP HB2 1 79 ILE H 3.700 2.600 4.800 4.046 3.919 4.162 . 0 0 "[ . 1 . 2]" 1
263 1 58 ASP H 1 60 GLU QB 5.000 3.500 6.500 7.582 7.291 7.837 1.337 14 20 [*************+*****-] 1
264 1 73 ARG HB3 1 73 ARG HD3 3.900 2.700 5.100 3.827 2.959 4.139 . 0 0 "[ . 1 . 2]" 1
265 1 56 ASN QB 1 59 ARG QB 2.100 . 2.700 8.570 8.246 8.970 6.270 11 20 [**********+**-******] 1
266 1 14 ASP QB 1 50 LYS QB 3.900 2.700 5.100 7.711 6.667 8.439 3.339 13 20 [*********-**+*******] 1
267 1 56 ASN QB 1 63 PRO QB 5.000 3.500 6.500 9.146 8.923 9.373 2.873 16 20 [*************-*+****] 1
268 1 27 GLN H 1 27 GLN QB 2.800 . 3.600 2.318 2.153 2.460 . 0 0 "[ . 1 . 2]" 1
269 1 81 ARG H 1 81 ARG HB3 2.600 . 3.400 2.823 2.591 3.084 . 0 0 "[ . 1 . 2]" 1
270 1 27 GLN QB 1 52 ASN QB 4.700 3.300 6.100 7.458 7.018 8.318 2.218 15 20 [*****-********+*****] 1
271 1 63 PRO QB 1 64 TRP H 3.300 2.800 4.300 2.153 2.017 2.437 0.783 8 18 "[*******+**-* ******2]" 1
272 1 73 ARG HB2 1 73 ARG HD2 3.100 2.200 4.000 3.315 2.970 4.153 0.153 4 0 "[ . 1 . 2]" 1
273 1 73 ARG HB2 1 73 ARG HD3 3.100 2.200 4.000 3.929 3.893 3.999 . 0 0 "[ . 1 . 2]" 1
274 1 50 LYS QB 1 51 LYS QB 5.000 3.500 6.500 4.829 4.625 5.124 . 0 0 "[ . 1 . 2]" 1
275 1 75 GLU H 1 75 GLU HB3 4.000 2.800 5.200 2.679 2.567 3.118 0.233 17 0 "[ . 1 . 2]" 1
276 1 75 GLU HA 1 75 GLU HB3 3.000 2.100 3.900 3.058 3.038 3.069 . 0 0 "[ . 1 . 2]" 1
277 1 50 LYS H 1 50 LYS QB 2.800 . 3.600 2.687 2.449 3.092 . 0 0 "[ . 1 . 2]" 1
278 1 61 LEU HB2 1 62 ARG H 3.600 2.500 4.700 4.054 3.898 4.128 . 0 0 "[ . 1 . 2]" 1
279 1 6 MET QB 1 7 HIS H 4.000 2.800 5.200 2.878 2.355 3.185 0.445 13 0 "[ . 1 . 2]" 1
280 1 19 LYS H 1 19 LYS HB3 2.700 . 3.500 2.808 2.463 3.047 . 0 0 "[ . 1 . 2]" 1
281 1 59 ARG QB 1 59 ARG QG 2.500 . 3.300 2.010 1.997 2.038 0.003 6 0 "[ . 1 . 2]" 1
282 1 73 ARG QG 1 74 TRP H 4.100 2.900 5.300 4.125 3.264 4.472 . 0 0 "[ . 1 . 2]" 1
283 1 48 ASN QB 1 55 ARG QB 2.900 . 3.800 10.963 9.643 11.680 7.880 14 20 [*************+-*****] 1
284 1 57 PRO HG2 1 58 ASP H 3.300 2.300 4.300 4.439 3.441 4.763 0.463 9 0 "[ . 1 . 2]" 1
285 1 69 ASP H 1 72 LYS QB 4.200 2.900 5.500 9.369 9.238 9.612 4.112 19 20 [********-*********+*] 1
286 1 63 PRO QB 1 79 ILE MD 4.200 2.900 5.500 3.654 2.609 4.615 0.291 19 0 "[ . 1 . 2]" 1
287 1 27 GLN QB 1 67 THR H 4.500 3.100 5.900 7.962 7.833 8.125 2.225 10 20 [********-+**********] 1
288 1 34 PRO QB 1 70 PRO HA 3.800 2.700 4.900 9.374 8.043 10.338 5.438 18 20 [****************-+**] 1
289 1 43 LYS HA 1 43 LYS HG3 3.900 2.700 5.100 3.491 2.973 3.993 . 0 0 "[ . 1 . 2]" 1
290 1 54 CYS H 1 79 ILE MD 5.000 3.500 6.500 15.159 14.978 15.369 8.869 15 20 [***********-**+*****] 1
291 1 57 PRO HG3 1 58 ASP H 3.700 2.600 4.800 4.034 2.684 4.491 . 0 0 "[ . 1 . 2]" 1
292 1 19 LYS H 1 19 LYS HB2 2.900 . 3.800 3.299 2.924 3.691 . 0 0 "[ . 1 . 2]" 1
293 1 43 LYS HB3 1 44 PHE H 3.400 2.400 4.400 4.274 4.103 4.459 0.059 20 0 "[ . 1 . 2]" 1
294 1 75 GLU HB3 1 76 LEU H 4.200 2.900 5.500 4.410 4.368 4.438 . 0 0 "[ . 1 . 2]" 1
295 1 62 ARG H 1 62 ARG HB3 3.400 2.400 4.400 2.218 2.112 2.455 0.288 2 0 "[ . 1 . 2]" 1
296 1 61 LEU HB3 1 62 ARG H 3.000 2.100 3.900 4.287 4.184 4.467 0.567 3 2 "[- + . 1 . 2]" 1
297 1 74 TRP HB2 1 75 GLU H 3.100 2.200 4.000 2.919 2.489 3.911 . 0 0 "[ . 1 . 2]" 1
298 1 13 TYR HB2 1 14 ASP H 3.500 2.400 4.600 4.437 4.077 4.705 0.105 10 0 "[ . 1 . 2]" 1
299 1 68 THR HA 1 69 ASP H 3.600 2.500 4.700 2.445 2.388 2.506 0.112 2 0 "[ . 1 . 2]" 1
300 1 43 LYS HA 1 44 PHE H 3.000 2.100 3.900 3.547 3.475 3.590 . 0 0 "[ . 1 . 2]" 1
301 1 33 SER H 1 33 SER HA 2.900 . 3.800 2.932 2.912 2.951 . 0 0 "[ . 1 . 2]" 1
302 1 32 GLN HA 1 33 SER H 3.000 2.100 3.900 2.034 1.928 2.106 0.172 17 0 "[ . 1 . 2]" 1
303 1 13 TYR HA 1 14 ASP H 2.500 . 3.200 3.162 2.607 3.468 0.268 17 0 "[ . 1 . 2]" 1
304 1 25 GLU H 1 25 GLU HA 2.600 . 3.400 2.955 2.837 3.014 . 0 0 "[ . 1 . 2]" 1
305 1 20 THR HA 1 78 ASP H 2.700 . 3.500 9.029 8.750 9.280 5.780 15 20 [*-************+*****] 1
306 1 78 ASP H 1 78 ASP HA 2.800 . 3.600 2.839 2.807 2.896 . 0 0 "[ . 1 . 2]" 1
307 1 77 CYS H 1 77 CYS HA 2.400 . 3.100 2.962 2.943 2.976 . 0 0 "[ . 1 . 2]" 1
308 1 62 ARG H 1 62 ARG HA 2.600 . 3.400 2.857 2.823 2.902 . 0 0 "[ . 1 . 2]" 1
309 1 78 ASP HA 1 79 ILE H 2.500 . 3.300 2.167 2.086 2.250 . 0 0 "[ . 1 . 2]" 1
310 1 19 LYS H 1 54 CYS H 4.000 2.800 5.200 7.563 7.023 7.818 2.618 6 20 [*****+******-*******] 1
311 1 19 LYS H 1 20 THR H 4.100 2.900 5.300 2.498 2.204 2.875 0.696 12 6 "[ . *1 +* - ** 2]" 1
312 1 55 ARG QB 1 56 ASN H 2.600 . 3.400 3.029 2.689 3.284 . 0 0 "[ . 1 . 2]" 1
313 1 73 ARG HA 1 74 TRP H 2.900 . 3.800 3.388 3.321 3.428 . 0 0 "[ . 1 . 2]" 1
314 1 35 HIS HA 1 35 HIS HB2 3.400 2.400 4.400 3.002 2.992 3.023 . 0 0 "[ . 1 . 2]" 1
315 1 44 PHE HA 1 44 PHE QB 2.800 2.200 3.600 2.269 2.163 2.367 0.037 18 0 "[ . 1 . 2]" 1
316 1 7 HIS HA 1 7 HIS HB2 3.000 2.100 3.900 3.069 2.983 3.097 . 0 0 "[ . 1 . 2]" 1
317 1 53 TYR HA 1 53 TYR QB 2.900 2.200 3.800 2.400 2.299 2.449 . 0 0 "[ . 1 . 2]" 1
318 1 44 PHE HA 1 46 ASN QB 3.200 2.200 4.200 5.439 5.164 5.883 1.683 10 20 [****-****+**********] 1
319 1 35 HIS HA 1 35 HIS HB3 2.600 . 3.400 2.336 2.312 2.361 . 0 0 "[ . 1 . 2]" 1
320 1 30 ASP HA 1 30 ASP HB2 2.700 . 3.500 3.071 3.060 3.079 . 0 0 "[ . 1 . 2]" 1
321 1 78 ASP HA 1 78 ASP HB3 3.100 2.200 4.000 3.064 3.045 3.078 . 0 0 "[ . 1 . 2]" 1
322 1 52 ASN HA 1 52 ASN QB 3.000 2.100 3.800 2.538 2.409 2.599 . 0 0 "[ . 1 . 2]" 1
323 1 58 ASP HA 1 58 ASP HB3 2.700 . 3.500 2.867 2.633 3.060 . 0 0 "[ . 1 . 2]" 1
324 1 78 ASP HA 1 78 ASP HB2 2.700 . 3.500 2.635 2.578 2.659 . 0 0 "[ . 1 . 2]" 1
325 1 55 ARG HA 1 56 ASN QB 4.300 3.000 5.600 4.571 4.427 4.733 . 0 0 "[ . 1 . 2]" 1
326 1 58 ASP HA 1 59 ARG QG 4.200 2.900 5.500 4.343 4.162 4.577 . 0 0 "[ . 1 . 2]" 1
327 1 57 PRO HA 1 57 PRO HG3 3.200 2.200 4.200 3.583 2.234 3.876 . 0 0 "[ . 1 . 2]" 1
328 1 76 LEU HA 1 76 LEU QB 2.600 . 3.400 2.343 2.315 2.382 . 0 0 "[ . 1 . 2]" 1
329 1 33 SER HA 1 33 SER QB 3.000 2.100 3.900 2.155 2.131 2.174 . 0 0 "[ . 1 . 2]" 1
330 1 41 PRO HA 1 49 LEU QB 2.600 . 3.400 11.719 10.889 12.704 9.304 15 20 [****-*********+*****] 1
331 1 37 HIS QB 1 73 ARG QG 3.700 2.600 4.800 11.189 10.243 12.832 8.032 8 20 [*******+***-********] 1
332 1 6 MET QB 1 7 HIS HB2 4.000 2.800 5.200 5.245 4.652 5.457 0.257 9 0 "[ . 1 . 2]" 1
333 1 47 LYS HB3 1 47 LYS HG3 2.200 . 2.900 2.386 2.347 2.393 . 0 0 "[ . 1 . 2]" 1
334 1 43 LYS HB3 1 43 LYS HG2 2.000 . 2.600 2.866 2.722 2.996 0.396 5 0 "[ . 1 . 2]" 1
335 1 47 LYS HB2 1 47 LYS HG3 2.500 . 3.200 2.730 2.725 2.769 . 0 0 "[ . 1 . 2]" 1
336 1 43 LYS HB3 1 43 LYS HG3 2.600 . 3.400 2.367 2.343 2.385 . 0 0 "[ . 1 . 2]" 1
337 1 37 HIS HA 1 37 HIS QB 2.700 . 3.400 2.391 2.240 2.419 . 0 0 "[ . 1 . 2]" 1
338 1 14 ASP H 1 14 ASP HA 3.300 2.300 4.300 2.854 2.580 2.955 . 0 0 "[ . 1 . 2]" 1
339 1 22 SER H 1 22 SER HA 3.000 2.100 3.900 2.669 2.570 2.732 . 0 0 "[ . 1 . 2]" 1
340 1 25 GLU HA 1 25 GLU QB 2.700 2.200 3.500 2.402 2.345 2.465 . 0 0 "[ . 1 . 2]" 1
341 1 54 CYS H 1 54 CYS HA 3.100 2.200 4.000 2.979 2.946 3.006 . 0 0 "[ . 1 . 2]" 1
342 1 58 ASP H 1 58 ASP HA 3.000 2.100 3.900 2.932 2.867 2.970 . 0 0 "[ . 1 . 2]" 1
343 1 62 ARG H 1 62 ARG HB2 3.100 2.200 4.000 2.651 2.273 3.523 . 0 0 "[ . 1 . 2]" 1
344 1 62 ARG HA 1 62 ARG HB3 3.300 2.300 4.300 2.972 2.573 3.094 . 0 0 "[ . 1 . 2]" 1
345 1 74 TRP H 1 74 TRP HB3 2.600 . 3.400 3.774 3.723 3.807 0.407 20 0 "[ . 1 . 2]" 1
346 1 75 GLU H 1 75 GLU HB2 2.800 . 3.600 2.657 2.515 3.093 . 0 0 "[ . 1 . 2]" 1
347 1 77 CYS HA 1 77 CYS QB 2.700 . 3.500 2.204 2.187 2.222 . 0 0 "[ . 1 . 2]" 1
348 1 81 ARG HA 1 81 ARG HB3 2.900 . 3.800 3.057 3.040 3.091 . 0 0 "[ . 1 . 2]" 1
349 1 12 ASN HB3 1 13 TYR H 3.400 2.400 4.400 2.784 2.154 3.937 0.246 15 0 "[ . 1 . 2]" 1
350 1 12 ASN HB2 1 13 TYR H 5.000 3.500 6.500 3.719 2.507 4.246 0.993 3 2 "[ + - 1 . 2]" 1
351 1 15 GLY H 1 16 LYS H 2.300 . 3.000 2.880 2.016 4.300 1.300 8 2 "[ . + 1 - . 2]" 1
352 1 20 THR H 1 21 MET H 5.000 3.500 6.500 4.350 4.101 4.524 . 0 0 "[ . 1 . 2]" 1
353 1 22 SER HB3 1 23 GLY H 3.700 2.600 4.800 3.945 3.819 4.193 . 0 0 "[ . 1 . 2]" 1
354 1 30 ASP HA 1 31 SER H 4.800 3.300 6.300 3.424 3.291 3.609 0.009 16 0 "[ . 1 . 2]" 1
355 1 48 ASN QB 1 49 LEU H 5.000 3.500 6.500 3.232 2.791 3.743 0.709 12 5 "[ ** 1 +- . *]" 1
356 1 50 LYS QB 1 51 LYS H 3.000 2.100 3.900 3.036 2.685 3.794 . 0 0 "[ . 1 . 2]" 1
357 1 52 ASN HA 1 53 TYR H 2.400 . 3.100 3.167 2.998 3.580 0.480 15 0 "[ . 1 . 2]" 1
358 1 76 LEU HA 1 77 CYS H 2.200 . 2.900 3.586 3.544 3.627 0.727 20 20 [******************-+] 1
359 1 77 CYS HA 1 78 ASP H 2.500 . 3.200 2.359 2.333 2.399 . 0 0 "[ . 1 . 2]" 1
360 1 55 ARG H 1 64 TRP H 3.000 2.100 3.900 15.999 15.511 16.463 12.563 8 20 [*******+***********-] 1
361 1 82 CYS H 1 83 THR HA 4.400 3.100 5.700 5.225 5.003 5.753 0.053 11 0 "[ . 1 . 2]" 1
362 1 47 LYS HB3 1 48 ASN H 4.800 3.300 6.300 4.379 3.996 4.457 . 0 0 "[ . 1 . 2]" 1
363 1 56 ASN H 1 57 PRO QB 3.800 2.700 4.900 6.056 5.835 6.232 1.332 1 20 [+*****************-*] 1
364 1 62 ARG H 1 76 LEU QB 3.500 2.500 4.500 12.979 12.491 13.400 8.900 8 20 [*******+********-***] 1
365 1 62 ARG H 1 62 ARG QG 4.000 2.800 5.200 3.739 3.042 3.945 . 0 0 "[ . 1 . 2]" 1
366 1 54 CYS QB 1 55 ARG HA 4.100 2.900 5.300 4.691 4.581 4.805 . 0 0 "[ . 1 . 2]" 1
367 1 59 ARG HA 1 60 GLU QB 4.000 2.800 5.200 5.315 5.167 5.412 0.212 8 0 "[ . 1 . 2]" 1
368 1 51 LYS QB 1 53 TYR H 2.600 . 3.400 5.848 5.657 6.156 2.756 15 20 [************-*+*****] 1
369 1 61 LEU H 1 61 LEU HB2 2.800 . 3.600 3.821 3.663 3.954 0.354 4 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 9
_Distance_constraint_stats_list.Viol_count 180
_Distance_constraint_stats_list.Viol_total 33137.789
_Distance_constraint_stats_list.Viol_max 16.128
_Distance_constraint_stats_list.Viol_rms 4.1476
_Distance_constraint_stats_list.Viol_average_all_restraints 9.2049
_Distance_constraint_stats_list.Viol_average_violations_only 9.2049
_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 18 SER 290.964 8.737 12 20 [***********+-*******]
1 20 THR 292.280 7.632 12 20 [***********+-*******]
1 24 LEU 292.280 7.632 12 20 [***********+-*******]
1 26 CYS 290.964 8.737 12 20 [***********+-*******]
1 63 PRO 485.096 13.223 10 20 [*********+******-***]
1 67 THR 588.550 16.128 8 20 [*****-*+************]
1 73 ARG 588.550 16.128 8 20 [*****-*+************]
1 77 CYS 485.096 13.223 10 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 18 SER O 1 26 CYS H 2.200 . 2.500 10.824 10.536 11.237 8.737 12 20 [***********+-*******] 2
2 1 18 SER O 1 26 CYS N 3.400 2.700 3.700 9.924 9.639 10.365 6.665 12 20 [***********+-*******] 2
3 1 20 THR H 1 24 LEU O 2.200 . 2.500 9.185 8.157 10.132 7.632 12 20 [***********+-*******] 2
4 1 20 THR N 1 24 LEU O 3.400 2.700 3.700 8.497 7.489 9.410 5.710 12 20 [***********+-*******] 2
5 1 20 THR O 1 24 LEU N 3.400 2.700 3.700 6.833 6.501 7.311 3.611 12 20 [***********+-*******] 2
6 1 63 PRO O 1 77 CYS H 2.200 . 2.500 15.317 14.421 15.723 13.223 10 20 [*********+******-***] 2
7 1 63 PRO O 1 77 CYS N 3.400 2.700 3.700 15.138 14.241 15.494 11.794 10 20 [*********+******-***] 2
8 1 67 THR H 1 73 ARG O 2.200 . 2.500 17.974 16.969 18.628 16.128 8 20 [*****-*+************] 2
9 1 67 THR N 1 73 ARG O 3.400 2.700 3.700 17.654 16.650 18.238 14.538 1 20 [+****-**************] 2
stop_
save_
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