NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485716 |
2k7v   |
15931 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k7v
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 180
_Distance_constraint_stats_list.Viol_count 1288
_Distance_constraint_stats_list.Viol_total 122479.422
_Distance_constraint_stats_list.Viol_max 13.909
_Distance_constraint_stats_list.Viol_rms 3.0753
_Distance_constraint_stats_list.Viol_average_all_restraints 1.7011
_Distance_constraint_stats_list.Viol_average_violations_only 4.7546
_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 37 LYS 0.049 0.043 9 0 "[ . 1 . 2]"
1 38 ALA 634.972 13.731 10 20 [********-+**********]
1 39 SER 511.785 11.498 10 20 [********-+**********]
1 40 MET 555.608 13.909 2 20 [*+**-***************]
1 41 GLU 129.745 7.805 14 20 [*****-*******+******]
1 42 VAL 263.309 10.730 11 20 [******-***+*********]
1 43 PRO 63.309 3.679 16 20 [**********-****+****]
1 44 ALA 608.171 12.313 16 20 [******-********+****]
1 45 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 PHE 61.288 3.612 13 20 [************+*****-*]
1 47 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLY 243.519 5.769 11 20 [**********+********-]
1 49 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 VAL 398.279 8.733 19 20 [******-***********+*]
1 51 LYS 13.058 0.550 14 7 "[* * . *- +. * *]"
1 52 GLU 7.464 0.532 10 3 "[ . + *-. 2]"
1 53 LEU 1.734 0.631 15 1 "[ . 1 + 2]"
1 54 LYS 1.131 0.799 20 1 "[ . 1 . +]"
1 55 VAL 0.384 0.332 20 0 "[ . 1 . 2]"
1 56 ASN 9.518 0.424 2 0 "[ . 1 . 2]"
1 57 VAL 141.885 7.278 14 20 [*************+*****-]
1 58 GLY 167.953 9.390 17 20 [****************+*-*]
1 59 ASP 281.795 7.560 17 20 [****************+*-*]
1 60 LYS 217.295 5.083 4 20 [-**+****************]
1 61 VAL 329.594 9.977 16 20 [*************-*+****]
1 62 LYS 2.061 0.195 1 0 "[ . 1 . 2]"
1 63 THR 151.195 7.959 13 20 [************+******-]
1 64 GLY 450.742 10.222 11 20 [**********+***-*****]
1 65 SER 138.547 5.092 11 20 [**********+***-*****]
1 66 LEU 24.788 1.539 11 20 [****-*****+*********]
1 67 ILE 64.108 3.679 16 20 [***************+***-]
1 68 MET 203.069 7.040 6 20 [*****+******-*******]
1 69 ILE 8.981 0.631 15 4 "[ . * *-+ 2]"
1 70 PHE 223.265 9.592 18 20 [**************-**+**]
1 71 GLU 6.781 0.550 14 7 "[* * . *- +. * *]"
1 72 VAL 412.164 9.435 16 20 [******-********+****]
1 73 GLU 110.070 6.002 19 20 [************-*****+*]
1 74 GLY 78.141 4.398 8 20 [*******+****-*******]
1 75 ALA 0.399 0.166 2 0 "[ . 1 . 2]"
2 37 LYS 0.180 0.048 15 0 "[ . 1 . 2]"
2 38 ALA 374.591 9.435 16 20 [********-******+****]
2 39 SER 159.231 8.209 19 20 [********-*********+*]
2 40 MET 250.084 9.592 18 20 [******-**********+**]
2 41 GLU 25.614 1.539 11 20 [****-*****+*********]
2 42 VAL 300.013 7.040 6 20 [*****+********-*****]
2 43 PRO 244.973 8.143 11 20 [****-*****+*********]
2 44 ALA 235.807 5.146 11 20 [**********+***-*****]
2 45 PRO 196.607 10.222 11 20 [****-*****+*********]
2 46 PHE 0.256 0.042 16 0 "[ . 1 . 2]"
2 47 ALA 151.195 7.959 13 20 [************+******-]
2 48 GLY 247.293 9.977 16 20 [***************+***-]
2 49 VAL 85.248 3.779 3 20 [-*+*****************]
2 50 VAL 745.808 9.390 17 20 [-***************+***]
2 51 LYS 13.058 0.550 14 7 "[* * . *- +. * *]"
2 52 GLU 7.464 0.532 10 3 "[ . + *-. 2]"
2 53 LEU 1.734 0.631 15 1 "[ . 1 + 2]"
2 54 LYS 1.131 0.799 20 1 "[ . 1 . +]"
2 55 VAL 0.384 0.332 20 0 "[ . 1 . 2]"
2 56 ASN 9.518 0.424 2 0 "[ . 1 . 2]"
2 57 VAL 141.885 7.278 14 20 [*************+*****-]
2 58 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 59 ASP 166.229 8.733 19 20 [******************+-]
2 60 LYS 96.959 5.083 4 20 [***+**-*************]
2 61 VAL 274.024 5.769 11 20 [**********+********-]
2 62 LYS 82.201 4.213 16 20 [***************+-***]
2 63 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 64 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 65 SER 238.389 12.313 16 20 [*****-*********+****]
2 66 LEU 112.167 5.890 18 20 [*****-***********+**]
2 67 ILE 434.520 7.905 15 20 [**************+****-]
2 68 MET 206.168 10.730 11 20 [-*********+*********]
2 69 ILE 324.731 7.805 14 20 [*************+******]
2 70 PHE 499.444 13.909 2 20 [*+******************]
2 71 GLU 530.263 13.731 10 20 [*********+-*********]
2 72 VAL 662.860 12.787 14 20 [****-********+******]
2 73 GLU 88.884 7.835 4 18 "[***+.* ********-****]"
2 74 GLY 0.399 0.166 2 0 "[ . 1 . 2]"
2 75 ALA 0.399 0.166 2 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 37 LYS H 1 37 LYS HA 2.500 . 3.300 2.545 2.193 2.624 . 0 0 "[ . 1 . 2]" 1
2 1 37 LYS HA 1 38 ALA H 3.800 . 5.600 2.238 1.957 2.987 0.043 9 0 "[ . 1 . 2]" 1
3 1 38 ALA H 1 38 ALA HA 2.000 . 2.500 2.448 2.021 2.615 0.115 1 0 "[ . 1 . 2]" 1
4 1 38 ALA H 1 39 SER H 2.600 . 3.500 2.718 1.931 4.030 0.530 9 1 "[ . +1 . 2]" 1
5 1 38 ALA H 2 71 GLU HA 5.100 . 6.000 15.745 12.338 19.731 13.731 10 20 [*-*******+**********] 1
6 1 38 ALA H 2 71 GLU QG 4.400 . 6.000 13.647 9.171 17.377 11.377 14 20 [*************+*-****] 1
7 1 38 ALA H 2 72 VAL H 4.300 . 6.000 15.206 11.400 18.787 12.787 14 20 [*************+**-***] 1
8 1 38 ALA H 2 72 VAL QG 4.100 . 6.000 11.043 6.242 13.936 7.936 11 19 "[**********+****- ***]" 1
9 1 38 ALA HA 1 39 SER H 2.000 . 6.000 2.417 2.022 3.151 . 0 0 "[ . 1 . 2]" 1
10 1 39 SER H 1 40 MET H 3.400 . 4.900 3.382 1.935 4.028 . 0 0 "[ . 1 . 2]" 1
11 1 39 SER H 1 40 MET QB 3.700 . 5.400 5.104 4.047 5.805 0.405 19 0 "[ . 1 . 2]" 1
12 1 39 SER H 2 71 GLU HA 3.300 . 4.600 13.296 10.594 16.098 11.498 10 20 [*****-***+**********] 1
13 1 39 SER H 2 72 VAL H 3.600 . 5.200 12.814 10.636 15.040 9.840 10 20 [******-**+**********] 1
14 1 39 SER H 2 72 VAL QG 3.500 . 4.700 9.391 7.232 12.335 7.635 11 20 [**********+*****-***] 1
15 1 39 SER H 2 73 GLU HA 3.300 . 6.000 10.441 5.927 13.835 7.835 4 18 "[***+.* ********-****]" 1
16 1 40 MET H 1 40 MET HA 2.400 . 3.100 2.597 2.547 2.624 . 0 0 "[ . 1 . 2]" 1
17 1 40 MET H 1 40 MET QB 2.900 . 3.900 2.303 2.162 2.559 . 0 0 "[ . 1 . 2]" 1
18 1 40 MET H 1 41 GLU H 3.300 . 4.700 3.853 3.767 3.966 . 0 0 "[ . 1 . 2]" 1
19 1 40 MET H 1 41 GLU H 3.800 . 5.600 3.851 3.766 3.965 . 0 0 "[ . 1 . 2]" 1
20 1 40 MET H 2 69 ILE MD 2.800 . 6.000 8.071 5.229 9.919 3.919 2 17 "[ + *-*********** ***]" 1
21 1 40 MET H 2 69 ILE MG 2.600 . 3.500 7.960 5.225 9.751 6.251 2 20 [-+******************] 1
22 1 40 MET H 2 70 PHE H 2.400 . 3.100 14.941 12.016 17.009 13.909 2 20 [*+***-**************] 1
23 1 40 MET H 2 70 PHE QB 2.900 . 3.900 13.173 10.883 14.773 10.873 2 20 [-+******************] 1
24 1 40 MET HA 1 41 GLU H 2.100 . 2.600 1.937 1.907 1.972 . 0 0 "[ . 1 . 2]" 1
25 1 41 GLU H 1 41 GLU HA 2.400 . 3.100 2.471 2.186 2.599 . 0 0 "[ . 1 . 2]" 1
26 1 41 GLU H 1 41 GLU HB2 2.000 . 2.500 2.374 2.196 2.567 0.067 19 0 "[ . 1 . 2]" 1
27 1 41 GLU H 1 41 GLU HB3 2.600 . 3.400 2.489 2.312 2.649 . 0 0 "[ . 1 . 2]" 1
28 1 41 GLU H 1 41 GLU QG 2.400 . 3.100 2.054 1.752 3.049 . 0 0 "[ . 1 . 2]" 1
29 1 41 GLU H 1 42 VAL H 3.600 . 5.200 3.408 1.708 4.089 0.292 4 0 "[ . 1 . 2]" 1
30 1 41 GLU H 1 42 VAL H 3.800 . 5.600 3.655 1.709 4.620 0.291 4 0 "[ . 1 . 2]" 1
31 1 41 GLU H 2 69 ILE MG 2.400 . 3.100 9.514 8.282 10.905 7.805 14 20 [*****-*******+******] 1
32 1 41 GLU HA 1 41 GLU QG 3.500 . 5.000 2.320 2.167 2.459 . 0 0 "[ . 1 . 2]" 1
33 1 41 GLU HA 1 42 VAL H 2.400 . 3.100 2.102 1.903 2.301 . 0 0 "[ . 1 . 2]" 1
34 1 41 GLU QG 1 42 VAL H 3.900 . 5.800 3.536 2.971 3.945 . 0 0 "[ . 1 . 2]" 1
35 1 42 VAL H 2 68 MET H 3.500 . 5.100 15.408 14.909 15.830 10.730 11 20 [-*********+*********] 1
36 1 42 VAL H 2 69 ILE MG 3.300 . 4.700 7.494 6.987 7.848 3.148 17 20 [******-*********+***] 1
37 1 43 PRO HA 1 44 ALA H 2.100 . 2.600 2.040 1.969 2.098 . 0 0 "[ . 1 . 2]" 1
38 1 43 PRO HA 2 67 ILE H 3.800 . 5.600 8.765 8.258 9.279 3.679 16 20 [**********-****+****] 1
39 1 43 PRO HB2 1 44 ALA H 2.700 . 3.600 2.545 2.279 2.907 . 0 0 "[ . 1 . 2]" 1
40 1 43 PRO HB3 1 44 ALA H 2.600 . 3.400 2.583 2.374 2.890 . 0 0 "[ . 1 . 2]" 1
41 1 44 ALA H 1 44 ALA HA 2.500 . 3.300 2.574 2.540 2.601 . 0 0 "[ . 1 . 2]" 1
42 1 44 ALA H 2 61 VAL QG 3.100 . 4.300 9.465 9.080 9.857 5.557 19 20 [******-***********+*] 1
43 1 44 ALA H 2 65 SER H 3.000 . 4.100 16.019 15.659 16.413 12.313 16 20 [*****-*********+****] 1
44 1 44 ALA H 2 66 LEU H 3.100 . 4.300 9.908 9.598 10.190 5.890 18 20 [*****-***********+**] 1
45 1 44 ALA H 2 67 ILE MG 2.700 . 3.600 11.316 11.038 11.505 7.905 15 20 [******-*******+*****] 1
46 1 45 PRO HA 1 46 PHE H 2.800 . 3.800 2.224 2.125 2.306 . 0 0 "[ . 1 . 2]" 1
47 1 45 PRO HB2 1 46 PHE H 4.100 . 6.000 2.834 2.444 3.035 . 0 0 "[ . 1 . 2]" 1
48 1 45 PRO HG2 1 46 PHE H 2.100 . 2.600 2.076 1.987 2.286 . 0 0 "[ . 1 . 2]" 1
49 1 45 PRO HG3 1 46 PHE H 3.500 . 5.000 3.534 3.394 3.675 . 0 0 "[ . 1 . 2]" 1
50 1 46 PHE H 1 46 PHE HA 2.300 . 3.000 2.604 2.566 2.616 . 0 0 "[ . 1 . 2]" 1
51 1 46 PHE H 2 42 VAL QG 4.700 . 6.000 9.064 8.429 9.612 3.612 13 20 [************+*****-*] 1
52 1 47 ALA HA 1 48 GLY H 1.900 . 2.300 2.051 1.982 2.161 . 0 0 "[ . 1 . 2]" 1
53 1 48 GLY H 2 61 VAL HB 3.700 . 5.400 7.048 6.690 7.576 2.176 11 20 [**********+********-] 1
54 1 48 GLY H 2 61 VAL QG 2.200 . 2.800 3.926 3.657 4.327 1.527 11 20 [**********+********-] 1
55 1 48 GLY H 2 61 VAL H 2.800 . 3.800 9.195 8.783 9.569 5.769 11 20 [**********+***-*****] 1
56 1 48 GLY H 2 61 VAL QG 3.700 . 5.400 3.928 3.659 4.331 . 0 0 "[ . 1 . 2]" 1
57 1 48 GLY H 2 62 LYS QG 3.000 . 4.100 8.107 7.876 8.313 4.213 16 20 [***************+-***] 1
58 1 49 VAL HA 1 50 VAL H 2.400 . 3.100 2.162 2.119 2.224 . 0 0 "[ . 1 . 2]" 1
59 1 50 VAL H 1 51 LYS H 4.300 . 6.000 3.902 3.857 4.005 . 0 0 "[ . 1 . 2]" 1
60 1 50 VAL H 2 57 VAL HA 4.900 . 6.000 12.881 12.523 13.278 7.278 14 20 [*************+*****-] 1
61 1 50 VAL H 2 60 LYS HA 2.900 . 4.000 8.848 8.410 9.083 5.083 4 20 [***+**-*************] 1
62 1 50 VAL H 2 61 VAL QG 3.900 . 5.800 4.057 3.875 4.556 . 0 0 "[ . 1 . 2]" 1
63 1 50 VAL H 2 59 ASP H 3.800 . 5.700 13.829 13.404 14.433 8.733 19 20 [******************+-] 1
64 1 50 VAL HA 1 51 LYS H 2.200 . 2.800 1.982 1.954 2.018 . 0 0 "[ . 1 . 2]" 1
65 1 50 VAL HA 1 52 GLU H 4.000 . 6.000 3.929 3.311 4.355 . 0 0 "[ . 1 . 2]" 1
66 1 50 VAL HA 2 61 VAL QG 3.700 . 5.400 4.472 4.278 4.823 . 0 0 "[ . 1 . 2]" 1
67 1 50 VAL HA 1 70 PHE HA 2.800 . 3.800 3.663 3.125 4.003 0.203 13 0 "[ . 1 . 2]" 1
68 1 51 LYS H 1 51 LYS HA 2.500 . 3.300 2.549 2.514 2.574 . 0 0 "[ . 1 . 2]" 1
69 1 51 LYS H 1 51 LYS QB 2.600 . 3.400 2.141 2.013 2.296 . 0 0 "[ . 1 . 2]" 1
70 1 51 LYS H 1 52 GLU H 2.400 . 3.100 2.285 1.862 2.863 . 0 0 "[ . 1 . 2]" 1
71 1 51 LYS H 1 71 GLU H 3.800 . 5.600 4.029 3.969 4.069 . 0 0 "[ . 1 . 2]" 1
72 1 51 LYS H 1 70 PHE HA 2.600 . 3.400 3.706 3.222 3.865 0.465 13 0 "[ . 1 . 2]" 1
73 1 51 LYS H 1 71 GLU H 3.100 . 4.300 4.610 4.016 4.850 0.550 14 7 "[* * . *- +. * *]" 1
74 1 51 LYS QB 1 52 GLU H 2.300 . 3.000 2.359 1.979 3.121 0.121 1 0 "[ . 1 . 2]" 1
75 1 52 GLU H 1 53 LEU H 3.700 . 5.400 3.548 3.428 3.658 . 0 0 "[ . 1 . 2]" 1
76 1 52 GLU H 1 53 LEU H 3.400 . 4.800 3.756 3.608 3.875 . 0 0 "[ . 1 . 2]" 1
77 1 52 GLU H 1 69 ILE H 2.800 . 3.800 4.156 3.670 4.332 0.532 10 3 "[ . + *-. 2]" 1
78 1 52 GLU H 1 70 PHE HA 3.900 . 5.800 5.273 4.622 5.897 0.097 8 0 "[ . 1 . 2]" 1
79 1 53 LEU H 1 54 LYS H 3.700 . 5.400 3.904 2.595 4.071 . 0 0 "[ . 1 . 2]" 1
80 1 53 LEU HA 1 54 LYS H 2.400 . 3.100 1.934 1.873 2.000 . 0 0 "[ . 1 . 2]" 1
81 1 53 LEU HA 1 69 ILE H 3.400 . 4.900 4.209 2.868 5.531 0.631 15 1 "[ . 1 + 2]" 1
82 1 54 LYS H 1 55 VAL H 2.300 . 2.900 2.041 1.805 3.232 0.332 20 0 "[ . 1 . 2]" 1
83 1 54 LYS H 1 67 ILE HA 3.000 . 6.000 4.840 4.028 6.799 0.799 20 1 "[ . 1 . +]" 1
84 1 54 LYS HA 1 55 VAL H 2.500 . 3.300 2.042 2.021 2.068 . 0 0 "[ . 1 . 2]" 1
85 1 55 VAL H 1 56 ASN H 3.300 . 4.700 2.276 1.872 2.822 0.028 11 0 "[ . 1 . 2]" 1
86 1 55 VAL HA 1 56 ASN H 1.900 . 2.400 2.220 2.168 2.367 . 0 0 "[ . 1 . 2]" 1
87 1 56 ASN H 1 56 ASN HA 2.500 . 3.300 2.595 2.566 2.625 . 0 0 "[ . 1 . 2]" 1
88 1 56 ASN H 1 56 ASN HB2 2.300 . 2.900 2.450 2.303 2.701 . 0 0 "[ . 1 . 2]" 1
89 1 56 ASN H 1 56 ASN HB2 3.500 . 5.100 3.067 2.574 3.474 . 0 0 "[ . 1 . 2]" 1
90 1 56 ASN H 1 56 ASN HB3 2.400 . 3.100 2.449 2.236 2.687 . 0 0 "[ . 1 . 2]" 1
91 1 56 ASN H 1 56 ASN HB3 2.400 . 3.100 3.005 2.678 3.386 0.286 8 0 "[ . 1 . 2]" 1
92 1 56 ASN H 1 57 VAL H 3.500 . 5.100 3.801 3.625 3.952 . 0 0 "[ . 1 . 2]" 1
93 1 56 ASN H 1 59 ASP H 3.000 . 6.000 4.604 4.067 4.992 . 0 0 "[ . 1 . 2]" 1
94 1 56 ASN H 1 59 ASP H 3.200 . 4.400 4.535 4.037 4.824 0.424 2 0 "[ . 1 . 2]" 1
95 1 56 ASN HA 1 57 VAL H 1.800 . 2.200 1.976 1.953 2.009 . 0 0 "[ . 1 . 2]" 1
96 1 56 ASN HB2 1 57 VAL H 2.500 . 3.300 3.443 2.852 3.695 0.395 5 0 "[ . 1 . 2]" 1
97 1 56 ASN HB2 1 57 VAL H 2.400 . 3.100 2.712 2.518 2.831 . 0 0 "[ . 1 . 2]" 1
98 1 56 ASN HB3 1 57 VAL H 3.300 . 4.700 3.492 3.099 3.683 . 0 0 "[ . 1 . 2]" 1
99 1 56 ASN HB3 1 57 VAL H 2.300 . 2.900 2.730 2.643 2.828 . 0 0 "[ . 1 . 2]" 1
100 1 57 VAL H 1 57 VAL HA 2.400 . 3.100 2.517 2.491 2.564 . 0 0 "[ . 1 . 2]" 1
101 1 57 VAL H 1 58 GLY H 4.000 . 6.000 3.984 2.631 4.103 . 0 0 "[ . 1 . 2]" 1
102 1 57 VAL H 1 58 GLY H 3.400 . 4.800 3.984 2.631 4.104 . 0 0 "[ . 1 . 2]" 1
103 1 57 VAL HA 1 58 GLY H 2.200 . 2.800 1.992 1.911 2.131 . 0 0 "[ . 1 . 2]" 1
104 1 57 VAL HA 1 59 ASP H 3.300 . 4.700 3.230 3.065 3.365 . 0 0 "[ . 1 . 2]" 1
105 1 58 GLY H 1 59 ASP H 2.500 . 3.300 1.873 1.732 2.187 . 0 0 "[ . 1 . 2]" 1
106 1 58 GLY H 2 50 VAL HB 2.400 . 3.100 11.498 10.446 12.490 9.390 17 20 [****************+*-*] 1
107 1 59 ASP H 1 59 ASP HA 2.400 . 3.100 2.615 2.590 2.626 . 0 0 "[ . 1 . 2]" 1
108 1 59 ASP H 1 60 LYS H 3.400 . 4.800 3.923 3.813 3.982 . 0 0 "[ . 1 . 2]" 1
109 1 59 ASP H 2 50 VAL H 4.000 . 6.000 11.045 10.471 11.792 5.792 17 20 [****-***********+***] 1
110 1 59 ASP H 2 50 VAL HB 2.500 . 3.300 9.671 8.873 10.860 7.560 17 20 [****************+*-*] 1
111 1 59 ASP H 2 50 VAL QG 2.900 . 3.900 6.391 5.800 7.164 3.264 17 20 [****************+*-*] 1
112 1 59 ASP HA 1 60 LYS H 2.000 . 2.500 1.951 1.930 2.008 . 0 0 "[ . 1 . 2]" 1
113 1 60 LYS H 1 60 LYS QB 2.400 . 3.100 2.209 2.040 2.314 . 0 0 "[ . 1 . 2]" 1
114 1 60 LYS H 1 61 VAL H 3.700 . 5.500 4.539 4.458 4.591 . 0 0 "[ . 1 . 2]" 1
115 1 60 LYS H 1 61 VAL H 3.800 . 5.700 4.082 4.025 4.114 . 0 0 "[ . 1 . 2]" 1
116 1 60 LYS H 2 49 VAL QG 3.600 . 5.300 8.580 7.675 9.079 3.779 3 20 [**+***-*************] 1
117 1 60 LYS H 2 49 VAL QG 3.200 . 4.500 4.962 3.874 5.528 1.028 12 13 "[-**** * + ******]" 1
118 1 60 LYS H 2 50 VAL HB 3.400 . 4.800 7.018 5.577 7.982 3.182 3 20 [**+***-*************] 1
119 1 60 LYS HA 1 61 VAL H 2.000 . 2.500 2.051 2.000 2.127 . 0 0 "[ . 1 . 2]" 1
120 1 60 LYS QB 1 61 VAL H 2.900 . 4.000 2.340 2.042 2.623 . 0 0 "[ . 1 . 2]" 1
121 1 61 VAL H 1 61 VAL HA 2.400 . 3.100 2.550 2.514 2.568 . 0 0 "[ . 1 . 2]" 1
122 1 61 VAL H 1 61 VAL HB 2.500 . 3.300 2.627 2.562 2.741 . 0 0 "[ . 1 . 2]" 1
123 1 61 VAL H 1 61 VAL QG 2.300 . 3.000 1.818 1.723 1.894 0.177 2 0 "[ . 1 . 2]" 1
124 1 61 VAL H 1 62 LYS H 3.500 . 5.000 4.015 3.948 4.060 . 0 0 "[ . 1 . 2]" 1
125 1 61 VAL H 2 48 GLY H 3.100 . 4.300 13.891 13.588 14.277 9.977 16 20 [-**************+****] 1
126 1 61 VAL H 2 49 VAL QG 2.900 . 4.000 4.461 3.960 4.833 0.833 12 9 "[ **. * + -*** *]" 1
127 1 61 VAL HA 1 62 LYS H 1.900 . 2.400 1.999 1.954 2.037 . 0 0 "[ . 1 . 2]" 1
128 1 61 VAL QG 1 62 LYS H 2.300 . 3.000 1.809 1.705 2.122 0.195 1 0 "[ . 1 . 2]" 1
129 1 61 VAL QG 1 65 SER H 3.400 . 4.800 4.123 3.846 4.346 . 0 0 "[ . 1 . 2]" 1
130 1 61 VAL MG1 1 61 VAL MG2 2.000 . 2.500 1.863 1.860 1.865 . 0 0 "[ . 1 . 2]" 1
131 1 61 VAL QG 2 70 PHE QE 2.400 . 3.100 6.567 6.105 7.051 3.951 9 20 [*-******+***********] 1
132 1 62 LYS H 1 63 THR H 3.700 . 5.400 2.279 2.090 2.596 . 0 0 "[ . 1 . 2]" 1
133 1 63 THR H 1 63 THR HA 2.400 . 3.100 2.550 2.531 2.570 . 0 0 "[ . 1 . 2]" 1
134 1 63 THR H 1 64 GLY H 4.400 . 6.000 3.926 3.778 4.024 . 0 0 "[ . 1 . 2]" 1
135 1 63 THR H 2 47 ALA MB 2.400 . 3.100 10.660 10.199 11.059 7.959 13 20 [************+******-] 1
136 1 63 THR HA 1 64 GLY H 2.700 . 3.600 1.910 1.899 1.932 . 0 0 "[ . 1 . 2]" 1
137 1 64 GLY H 1 65 SER H 2.800 . 3.800 2.399 2.176 2.767 . 0 0 "[ . 1 . 2]" 1
138 1 64 GLY H 2 43 PRO QB 4.000 . 6.000 13.844 13.525 14.143 8.143 11 20 [*******-**+*********] 1
139 1 64 GLY H 2 44 ALA MB 3.000 . 4.200 9.063 8.859 9.346 5.146 11 20 [**********+***-*****] 1
140 1 64 GLY H 2 45 PRO HA 2.400 . 6.000 15.830 15.604 16.222 10.222 11 20 [****-*****+*********] 1
141 1 65 SER H 1 65 SER HA 2.500 . 3.300 2.612 2.588 2.624 . 0 0 "[ . 1 . 2]" 1
142 1 65 SER H 1 66 LEU H 3.600 . 5.200 4.015 3.965 4.062 . 0 0 "[ . 1 . 2]" 1
143 1 65 SER H 2 44 ALA H 3.200 . 4.500 9.225 8.840 9.592 5.092 11 20 [**********+***-*****] 1
144 1 65 SER H 2 44 ALA MB 2.700 . 3.600 5.802 5.424 6.140 2.540 11 20 [**********+***-*****] 1
145 1 65 SER HA 1 66 LEU H 2.100 . 2.600 2.052 1.970 2.189 . 0 0 "[ . 1 . 2]" 1
146 1 66 LEU H 2 41 GLU QB 4.000 . 6.000 7.239 6.987 7.539 1.539 11 20 [****-*****+*********] 1
147 1 66 LEU HA 1 67 ILE H 2.200 . 2.800 2.057 1.977 2.161 . 0 0 "[ . 1 . 2]" 1
148 1 66 LEU HA 1 68 MET H 3.600 . 5.200 4.225 3.944 4.431 . 0 0 "[ . 1 . 2]" 1
149 1 67 ILE H 1 67 ILE MG 3.000 . 4.200 2.430 1.985 3.028 . 0 0 "[ . 1 . 2]" 1
150 1 67 ILE H 1 68 MET H 2.000 . 2.500 2.095 1.779 2.344 . 0 0 "[ . 1 . 2]" 1
151 1 67 ILE MG 1 68 MET H 3.400 . 4.800 3.194 2.475 3.579 . 0 0 "[ . 1 . 2]" 1
152 1 68 MET H 2 42 VAL H 3.000 . 4.100 10.206 9.431 11.140 7.040 6 20 [*****+****-*********] 1
153 1 68 MET H 2 42 VAL QG 3.500 . 3.800 7.848 7.266 8.455 4.655 16 20 [************-**+****] 1
154 1 69 ILE H 1 70 PHE H 4.300 . 6.000 3.964 3.861 4.069 . 0 0 "[ . 1 . 2]" 1
155 1 69 ILE HA 1 70 PHE H 2.400 . 3.100 1.985 1.927 2.071 . 0 0 "[ . 1 . 2]" 1
156 1 70 PHE H 1 70 PHE QB 2.800 . 3.800 2.229 2.147 2.291 . 0 0 "[ . 1 . 2]" 1
157 1 70 PHE H 2 40 MET H 3.000 . 4.200 13.234 12.608 13.792 9.592 18 20 [**************-**+**] 1
158 1 70 PHE H 2 42 VAL QG 3.400 . 4.900 6.651 6.317 6.945 2.045 18 20 [**************-**+**] 1
159 1 70 PHE HA 1 71 GLU H 2.400 . 3.100 2.041 1.939 2.139 . 0 0 "[ . 1 . 2]" 1
160 1 70 PHE QB 1 71 GLU H 3.200 . 4.500 2.334 2.121 2.715 . 0 0 "[ . 1 . 2]" 1
161 1 71 GLU H 1 71 GLU HA 2.400 . 3.100 2.613 2.593 2.625 . 0 0 "[ . 1 . 2]" 1
162 1 71 GLU H 1 72 VAL H 3.400 . 4.900 2.095 1.805 2.339 0.095 19 0 "[ . 1 . 2]" 1
163 1 71 GLU HA 1 72 VAL H 1.900 . 2.300 2.196 2.161 2.205 . 0 0 "[ . 1 . 2]" 1
164 1 72 VAL H 1 72 VAL HA 2.400 . 3.100 2.587 2.560 2.610 . 0 0 "[ . 1 . 2]" 1
165 1 72 VAL H 1 73 GLU H 3.000 . 4.100 3.916 3.832 4.001 . 0 0 "[ . 1 . 2]" 1
166 1 72 VAL H 2 38 ALA MB 2.800 . 3.800 13.025 12.451 13.235 9.435 16 20 [************-**+****] 1
167 1 72 VAL H 2 39 SER HA 2.400 . 3.100 11.004 10.377 11.309 8.209 19 20 [************-*****+*] 1
168 1 72 VAL H 2 40 MET H 3.900 . 5.800 9.270 9.025 9.468 3.668 16 20 [******-********+****] 1
169 1 72 VAL HA 1 73 GLU H 1.900 . 2.400 2.020 1.949 2.119 . 0 0 "[ . 1 . 2]" 1
170 1 73 GLU H 1 73 GLU HA 2.500 . 3.300 2.607 2.546 2.626 . 0 0 "[ . 1 . 2]" 1
171 1 73 GLU H 2 38 ALA MB 3.700 . 5.400 10.904 10.145 11.402 6.002 19 20 [************-*****+*] 1
172 1 73 GLU HA 1 74 GLY H 2.300 . 3.000 1.995 1.919 2.151 . 0 0 "[ . 1 . 2]" 1
173 1 74 GLY H 1 75 ALA H 2.800 . 3.800 3.175 1.801 3.966 0.166 2 0 "[ . 1 . 2]" 1
174 1 74 GLY H 2 38 ALA HA 3.600 . 5.200 9.087 8.322 9.598 4.398 8 20 [*******+****-*******] 1
175 1 75 ALA H 1 75 ALA HA 2.600 . 3.400 2.598 2.562 2.620 . 0 0 "[ . 1 . 2]" 1
176 2 37 LYS H 2 38 ALA H 2.500 . 3.300 2.603 1.687 3.348 0.048 15 0 "[ . 1 . 2]" 1
177 2 44 ALA HA 2 46 PHE H 3.800 . 5.600 4.328 4.052 4.580 . 0 0 "[ . 1 . 2]" 1
178 2 45 PRO HD2 2 46 PHE H 2.700 . 3.600 2.749 2.585 3.033 . 0 0 "[ . 1 . 2]" 1
179 2 46 PHE H 2 70 PHE HZ 3.700 . 6.000 5.997 5.874 6.042 0.042 16 0 "[ . 1 . 2]" 1
180 2 46 PHE QE 2 47 ALA H 3.200 . 6.000 5.736 5.497 5.945 . 0 0 "[ . 1 . 2]" 1
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