NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538242 |
2lg5   |
17797 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lg5
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 219
_Distance_constraint_stats_list.Viol_count 2163
_Distance_constraint_stats_list.Viol_total 54788.828
_Distance_constraint_stats_list.Viol_max 4.254
_Distance_constraint_stats_list.Viol_rms 1.0516
_Distance_constraint_stats_list.Viol_average_all_restraints 2.5018
_Distance_constraint_stats_list.Viol_average_violations_only 2.5330
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LEU 222.996 4.053 10 10 [*********+]
1 2 PHE 116.545 4.094 1 10 [+******-**]
1 3 CYS 128.159 4.195 5 10 [****+****-]
1 4 LYS 220.128 4.195 5 10 [****+-****]
1 5 GLY 203.320 3.843 10 10 [******-**+]
1 6 GLY 294.652 4.066 3 10 [**+***-***]
1 7 SER 239.710 4.020 5 10 [****+**-**]
1 8 CYS 493.705 4.117 4 10 [***+******]
1 9 HIS 490.416 4.047 10 10 [*******-*+]
1 10 PHE 314.991 4.020 9 10 [**-*****+*]
1 11 GLY 174.705 3.736 10 10 [**-******+]
1 12 GLY 122.828 3.791 2 10 [*+*-******]
1 13 CYS 362.000 4.031 8 10 [-******+**]
1 14 PRO 224.146 4.089 9 10 [****-***+*]
1 15 SER 157.516 4.165 1 10 [+****-****]
1 16 HIS 195.165 4.165 1 10 [+******-**]
1 17 LEU 949.311 4.227 5 10 [**-*+*****]
1 18 ILE 433.458 4.149 3 10 [**+*******]
1 19 LYS 372.756 4.073 8 10 [*******+*-]
1 20 VAL 565.909 4.254 5 10 [****+****-]
1 21 GLY 292.489 3.844 4 10 [**-+******]
1 22 SER 251.703 4.196 2 10 [*+*******-]
1 23 CYS 338.767 4.196 4 10 [***+**-***]
1 24 PHE 173.686 4.120 10 10 [*-*******+]
1 25 GLY 96.911 3.765 7 10 [******+***]
1 26 PHE 119.297 4.111 10 10 [*********+]
1 27 ARG 411.323 4.196 4 10 [***+**-***]
1 28 SER 413.341 4.073 8 10 [***-***+**]
1 29 CYS 385.582 4.196 2 10 [*+-*******]
1 30 CYS 493.478 4.227 5 10 [-***+*****]
1 31 LYS 818.472 4.254 5 10 [**-*+*****]
1 32 TRP 557.105 4.079 7 10 [**-***+***]
1 33 PRO 479.782 4.079 7 10 [**-***+***]
1 34 TRP 338.880 4.069 7 10 [******+-**]
1 35 ASN 214.560 4.069 7 10 [**-***+***]
1 36 ALA 138.577 4.132 7 10 [******+***]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LEU HA 1 2 PHE H 6.000 5.900 6.100 2.322 2.173 2.768 3.727 8 10 [*******+*-] 1
2 1 1 LEU QB 1 3 CYS H 6.000 5.900 6.100 4.267 3.171 5.728 2.729 3 9 "[* +******-]" 1
3 1 1 LEU QB 1 31 LYS QG 6.000 5.900 6.100 3.393 2.322 4.147 3.578 3 10 [**+**-****] 1
4 1 1 LEU HG 1 20 VAL QG 6.000 5.900 6.100 3.368 2.314 3.739 3.586 10 10 [*******-*+] 1
5 1 1 LEU HG 1 31 LYS QB 6.000 5.900 6.100 2.618 1.925 3.020 3.975 8 10 [-******+**] 1
6 1 1 LEU HG 1 31 LYS QE 6.000 5.900 6.100 3.869 2.172 5.818 3.728 2 9 "[*+ *****-*]" 1
7 1 1 LEU HG 1 31 LYS QG 6.000 5.900 6.100 2.533 1.847 3.291 4.053 10 10 [**-******+] 1
8 1 1 LEU HG 1 31 LYS QG 6.000 5.900 6.100 2.531 1.847 3.283 4.053 10 10 [**-******+] 1
9 1 2 PHE HA 1 3 CYS H 6.000 5.900 6.100 2.971 2.205 3.509 3.695 10 10 [****-****+] 1
10 1 2 PHE QB 1 3 CYS H 6.000 5.900 6.100 2.840 1.806 4.018 4.094 1 10 [+*****-***] 1
11 1 2 PHE QB 1 23 CYS HA 6.000 5.900 6.100 7.861 4.373 9.474 3.374 10 9 "[* *****-*+]" 1
12 1 3 CYS H 1 4 LYS H 6.000 5.900 6.100 3.680 1.789 4.584 4.111 6 10 [*****+-***] 1
13 1 3 CYS QB 1 4 LYS H 6.000 5.900 6.100 2.927 1.705 3.949 4.195 5 10 [*-**+*****] 1
14 1 4 LYS H 1 5 GLY H 6.000 5.900 6.100 3.260 2.235 4.611 3.665 9 10 [**-*****+*] 1
15 1 4 LYS HA 1 5 GLY H 6.000 5.900 6.100 2.603 2.297 2.813 3.603 3 10 [*-+*******] 1
16 1 4 LYS HA 1 6 GLY H 6.000 5.900 6.100 4.572 3.942 5.067 1.958 3 10 [**+**-****] 1
17 1 4 LYS QB 1 5 GLY H 6.000 5.900 6.100 3.766 3.273 3.960 2.627 3 10 [**+****-**] 1
18 1 4 LYS QB 1 5 GLY H 6.000 5.900 6.100 3.872 3.440 4.039 2.460 3 10 [**+****-**] 1
19 1 4 LYS QD 1 17 LEU QD 6.000 5.900 6.100 2.291 2.041 2.818 3.859 10 10 [*-*******+] 1
20 1 4 LYS QG 1 5 GLY H 6.000 5.900 6.100 4.117 2.154 4.524 3.746 3 10 [-*+*******] 1
21 1 5 GLY H 1 6 GLY H 6.000 5.900 6.100 2.453 2.057 3.040 3.843 10 10 [********-+] 1
22 1 5 GLY QA 1 6 GLY H 6.000 5.900 6.100 2.666 2.562 2.734 3.338 8 10 [*******+-*] 1
23 1 5 GLY QA 1 31 LYS QG 6.000 5.900 6.100 4.131 2.559 5.238 3.341 10 10 [******-**+] 1
24 1 6 GLY H 1 23 CYS HA 6.000 5.900 6.100 3.204 2.384 3.533 3.516 4 10 [***+***-**] 1
25 1 6 GLY H 1 31 LYS QE 6.000 5.900 6.100 4.725 2.504 5.907 3.396 10 6 "[ ** *-* +]" 1
26 1 6 GLY QA 1 7 SER H 6.000 5.900 6.100 2.153 2.097 2.239 3.803 1 10 [+*****-***] 1
27 1 6 GLY QA 1 7 SER H 6.000 5.900 6.100 2.152 2.096 2.237 3.804 1 10 [+*****-***] 1
28 1 6 GLY QA 1 29 CYS H 6.000 5.900 6.100 3.289 2.996 3.797 2.904 8 10 [*******+*-] 1
29 1 6 GLY QA 1 31 LYS HA 6.000 5.900 6.100 3.667 3.075 5.299 2.825 3 10 [**+***-***] 1
30 1 6 GLY QA 1 31 LYS QE 6.000 5.900 6.100 3.204 1.834 4.256 4.066 3 10 [**+****-**] 1
31 1 6 GLY QA 1 31 LYS QG 6.000 5.900 6.100 3.350 2.560 3.957 3.340 8 10 [******-+**] 1
32 1 7 SER H 1 30 CYS H 6.000 5.900 6.100 3.321 2.403 3.881 3.497 5 10 [****+-****] 1
33 1 7 SER H 1 30 CYS QB 6.000 5.900 6.100 4.486 3.667 5.200 2.233 6 10 [*****+*-**] 1
34 1 7 SER HA 1 8 CYS H 6.000 5.900 6.100 1.967 1.880 2.092 4.020 5 10 [**-*+*****] 1
35 1 7 SER QB 1 8 CYS H 6.000 5.900 6.100 3.371 2.233 3.851 3.667 9 10 [-*******+*] 1
36 1 7 SER QB 1 8 CYS H 6.000 5.900 6.100 3.286 2.230 3.677 3.670 9 10 [********+-] 1
37 1 7 SER QB 1 9 HIS HD2 6.000 5.900 6.100 5.547 3.982 7.213 1.918 10 7 "[*** .**- +]" 1
38 1 7 SER QB 1 9 HIS HD2 6.000 5.900 6.100 3.380 2.429 4.224 3.471 3 10 [**+-******] 1
39 1 8 CYS H 1 9 HIS H 6.000 5.900 6.100 4.433 3.448 4.620 2.452 10 10 [*******-*+] 1
40 1 8 CYS H 1 19 LYS QD 6.000 5.900 6.100 3.828 3.529 4.542 2.371 10 10 [********-+] 1
41 1 8 CYS H 1 21 GLY QA 6.000 5.900 6.100 4.374 3.893 4.756 2.007 1 10 [+*-*******] 1
42 1 8 CYS HA 1 9 HIS H 6.000 5.900 6.100 2.221 2.087 2.562 3.813 6 10 [*****+***-] 1
43 1 8 CYS HA 1 9 HIS HD2 6.000 5.900 6.100 4.831 4.122 5.070 1.778 7 10 [****-*+***] 1
44 1 8 CYS HA 1 27 ARG QB 6.000 5.900 6.100 3.578 3.107 4.398 2.793 10 10 [********-+] 1
45 1 8 CYS HA 1 27 ARG QD 6.000 5.900 6.100 5.069 4.644 5.411 1.256 10 9 "[*******- +]" 1
46 1 8 CYS HA 1 29 CYS HA 6.000 5.900 6.100 2.087 1.783 2.283 4.117 4 10 [***+****-*] 1
47 1 8 CYS HA 1 30 CYS H 6.000 5.900 6.100 3.219 1.994 3.757 3.906 9 10 [*******-+*] 1
48 1 8 CYS QB 1 9 HIS H 6.000 5.900 6.100 3.074 2.710 3.889 3.190 3 10 [**+******-] 1
49 1 8 CYS QB 1 10 PHE HZ 6.000 5.900 6.100 3.922 2.789 4.266 3.111 1 10 [+*****-***] 1
50 1 8 CYS QB 1 28 SER QB 6.000 5.900 6.100 2.703 2.090 3.270 3.810 10 10 [*****-***+] 1
51 1 8 CYS QB 1 10 PHE QE 6.000 5.900 6.100 2.109 1.880 2.788 4.020 9 10 [-*******+*] 1
52 1 8 CYS QB 1 22 SER HA 6.000 5.900 6.100 4.948 4.377 5.870 1.523 1 7 "[+ **.*** -]" 1
53 1 8 CYS QB 1 23 CYS QB 6.000 5.900 6.100 2.228 1.859 2.676 4.041 4 10 [**-+******] 1
54 1 8 CYS QB 1 27 ARG QD 6.000 5.900 6.100 3.015 2.609 3.414 3.291 5 10 [***-+*****] 1
55 1 8 CYS QB 1 28 SER HA 6.000 5.900 6.100 5.262 4.816 5.527 1.084 8 8 "[* *-***+ *]" 1
56 1 8 CYS QB 1 29 CYS H 6.000 5.900 6.100 5.003 4.826 5.094 1.074 7 10 [*-****+***] 1
57 1 9 HIS H 1 9 HIS HD2 6.000 5.900 6.100 3.442 2.752 3.770 3.148 10 10 [****-****+] 1
58 1 9 HIS H 1 27 ARG HA 6.000 5.900 6.100 3.629 2.656 5.691 3.244 8 9 [**-****+*1] 1
59 1 9 HIS H 1 27 ARG QB 6.000 5.900 6.100 3.288 2.705 4.372 3.195 5 10 [****+****-] 1
60 1 9 HIS H 1 27 ARG QG 6.000 5.900 6.100 4.924 4.335 6.069 1.565 5 9 [***-+****1] 1
61 1 9 HIS H 1 28 SER H 6.000 5.900 6.100 3.573 2.761 4.422 3.139 5 10 [****+****-] 1
62 1 9 HIS H 1 28 SER QB 6.000 5.900 6.100 3.986 3.560 4.632 2.340 7 10 [******+**-] 1
63 1 9 HIS HA 1 10 PHE H 6.000 5.900 6.100 2.416 2.248 2.618 3.652 4 10 [***+-*****] 1
64 1 9 HIS HA 1 10 PHE QD 6.000 5.900 6.100 4.401 4.182 4.629 1.718 6 10 [-****+****] 1
65 1 9 HIS QB 1 10 PHE H 6.000 5.900 6.100 3.906 3.846 3.937 2.054 8 10 [*****-*+**] 1
66 1 9 HIS QB 1 13 CYS QB 6.000 5.900 6.100 4.990 4.237 5.269 1.663 6 10 [*****+***-] 1
67 1 9 HIS QB 1 19 LYS QB 6.000 5.900 6.100 5.482 5.304 5.543 0.596 10 1 "[ . +]" 1
68 1 9 HIS QB 1 19 LYS QG 6.000 5.900 6.100 5.272 5.054 5.565 0.846 3 7 "[-*+*** *]" 1
69 1 9 HIS QB 1 28 SER H 6.000 5.900 6.100 2.195 1.887 2.850 4.013 10 10 [**-******+] 1
70 1 9 HIS HD2 1 17 LEU QD 6.000 5.900 6.100 5.124 4.976 5.217 0.924 10 10 [****-****+] 1
71 1 9 HIS HD2 1 30 CYS H 6.000 5.900 6.100 3.785 3.528 4.404 2.372 2 10 [*+******-*] 1
72 1 9 HIS HD2 1 30 CYS QB 6.000 5.900 6.100 2.587 1.853 3.400 4.047 10 10 [*****-***+] 1
73 1 10 PHE H 1 11 GLY H 6.000 5.900 6.100 3.385 2.851 3.835 3.049 10 10 [*******-*+] 1
74 1 10 PHE HA 1 11 GLY H 6.000 5.900 6.100 2.639 2.389 2.849 3.511 2 10 [*+*******-] 1
75 1 10 PHE HA 1 27 ARG QD 6.000 5.900 6.100 2.905 2.054 3.759 3.846 7 10 [*-****+***] 1
76 1 10 PHE QB 1 11 GLY H 6.000 5.900 6.100 3.882 3.746 3.996 2.154 10 10 [****-****+] 1
77 1 10 PHE QB 1 11 GLY H 6.000 5.900 6.100 3.869 3.721 3.985 2.179 10 10 [****-****+] 1
78 1 10 PHE QD 1 11 GLY H 6.000 5.900 6.100 4.505 3.999 4.938 1.901 5 10 [**-*+*****] 1
79 1 10 PHE QD 1 27 ARG QB 6.000 5.900 6.100 3.491 2.682 4.299 3.218 7 10 [**-***+***] 1
80 1 10 PHE QD 1 27 ARG QG 6.000 5.900 6.100 3.770 3.107 4.324 2.793 6 10 [****-+****] 1
81 1 11 GLY H 1 12 GLY H 6.000 5.900 6.100 2.922 2.481 4.246 3.419 9 10 [********+-] 1
82 1 11 GLY H 1 28 SER H 6.000 5.900 6.100 5.973 5.624 6.128 0.276 6 0 "[ . 1]" 1
83 1 11 GLY QA 1 12 GLY H 6.000 5.900 6.100 2.663 2.164 2.840 3.736 10 10 [-********+] 1
84 1 12 GLY H 1 13 CYS H 6.000 5.900 6.100 3.370 2.167 4.351 3.733 6 10 [***-*+****] 1
85 1 12 GLY QA 1 13 CYS H 6.000 5.900 6.100 2.362 2.109 2.897 3.791 2 10 [*+*******-] 1
86 1 13 CYS H 1 14 PRO QB 6.000 5.900 6.100 6.111 5.828 6.411 0.311 9 0 "[ . 1]" 1
87 1 13 CYS HA 1 14 PRO QD 6.000 5.900 6.100 2.039 1.891 2.179 4.009 6 10 [-****+****] 1
88 1 13 CYS HA 1 17 LEU QD 6.000 5.900 6.100 2.314 1.983 2.674 3.917 9 10 [******-*+*] 1
89 1 13 CYS QB 1 14 PRO QD 6.000 5.900 6.100 2.544 2.084 2.962 3.816 10 10 [*-*******+] 1
90 1 13 CYS QB 1 16 HIS HA 6.000 5.900 6.100 3.637 2.123 4.826 3.777 2 10 [*+****-***] 1
91 1 13 CYS QB 1 17 LEU H 6.000 5.900 6.100 3.089 1.999 4.711 3.901 8 10 [**-****+**] 1
92 1 13 CYS QB 1 17 LEU QB 6.000 5.900 6.100 3.174 2.302 3.987 3.598 5 10 [**-*+*****] 1
93 1 13 CYS QB 1 17 LEU QD 6.000 5.900 6.100 2.755 1.964 3.679 3.936 5 10 [*-**+*****] 1
94 1 13 CYS QB 1 17 LEU HG 6.000 5.900 6.100 2.693 1.869 3.350 4.031 8 10 [******-+**] 1
95 1 13 CYS QB 1 30 CYS HA 6.000 5.900 6.100 5.241 4.524 5.560 1.376 6 6 "[- * *+* *]" 1
96 1 14 PRO QB 1 15 SER H 6.000 5.900 6.100 2.693 2.411 3.253 3.489 1 10 [+***-*****] 1
97 1 14 PRO QB 1 15 SER QB 6.000 5.900 6.100 3.407 3.204 3.703 2.696 7 10 [***-**+***] 1
98 1 14 PRO QD 1 17 LEU QD 6.000 5.900 6.100 2.167 1.811 2.479 4.089 9 10 [**-*****+*] 1
99 1 15 SER H 1 17 LEU H 6.000 5.900 6.100 3.578 2.681 5.270 3.219 10 10 [*****-***+] 1
100 1 15 SER HA 1 16 HIS H 6.000 5.900 6.100 2.832 2.562 3.183 3.338 10 10 [****-****+] 1
101 1 15 SER HA 1 17 LEU H 6.000 5.900 6.100 4.088 3.762 4.451 2.138 3 10 [*-+*******] 1
102 1 15 SER QB 1 16 HIS H 6.000 5.900 6.100 3.049 1.735 4.055 4.165 1 10 [+********-] 1
103 1 16 HIS H 1 16 HIS HD2 6.000 5.900 6.100 3.895 2.096 5.146 3.804 2 10 [-+********] 1
104 1 16 HIS H 1 17 LEU H 6.000 5.900 6.100 3.156 2.818 3.826 3.082 10 10 [**-******+] 1
105 1 16 HIS HA 1 17 LEU H 6.000 5.900 6.100 2.766 2.568 3.550 3.332 5 10 [**-*+*****] 1
106 1 16 HIS QB 1 17 LEU H 6.000 5.900 6.100 3.766 2.036 4.041 3.864 3 10 [**+***-***] 1
107 1 16 HIS QB 1 32 TRP HZ3 6.000 5.900 6.100 6.616 4.350 8.689 2.589 6 6 "[ * -.+***1]" 1
108 1 16 HIS HD2 1 17 LEU QD 6.000 5.900 6.100 5.612 5.124 5.931 0.776 9 3 "[ * -+1]" 1
109 1 17 LEU HA 1 18 ILE H 6.000 5.900 6.100 2.308 2.165 3.138 3.735 5 10 [**-*+*****] 1
110 1 17 LEU HA 1 31 LYS H 6.000 5.900 6.100 4.111 3.758 4.588 2.142 5 10 [**-*+*****] 1
111 1 17 LEU HA 1 32 TRP HA 6.000 5.900 6.100 2.992 2.345 3.516 3.555 9 10 [*****-**+*] 1
112 1 17 LEU HA 1 33 PRO QD 6.000 5.900 6.100 2.403 1.899 2.892 4.001 5 10 [*-**+*****] 1
113 1 17 LEU QB 1 18 ILE H 6.000 5.900 6.100 2.817 1.751 3.112 4.149 3 10 [**+*-*****] 1
114 1 17 LEU QB 1 31 LYS H 6.000 5.900 6.100 2.362 1.908 2.691 3.992 6 10 [*-***+****] 1
115 1 17 LEU QB 1 30 CYS HA 6.000 5.900 6.100 3.258 2.564 3.599 3.336 6 10 [*****+*-**] 1
116 1 17 LEU QB 1 30 CYS QB 6.000 5.900 6.100 1.770 1.673 1.877 4.227 5 10 [****+*-***] 1
117 1 17 LEU QD 1 18 ILE H 6.000 5.900 6.100 3.654 3.361 3.773 2.539 3 10 [**+****-**] 1
118 1 17 LEU QD 1 30 CYS HA 6.000 5.900 6.100 4.164 3.485 4.632 2.415 3 10 [**+-******] 1
119 1 17 LEU QD 1 30 CYS QB 6.000 5.900 6.100 2.684 1.838 3.352 4.062 7 10 [******+**-] 1
120 1 17 LEU QD 1 31 LYS QB 6.000 5.900 6.100 3.864 3.387 4.128 2.513 9 10 [********+-] 1
121 1 17 LEU QD 1 31 LYS QE 6.000 5.900 6.100 4.930 3.135 5.688 2.765 3 5 "[ *+ . - **]" 1
122 1 17 LEU QD 1 32 TRP H 6.000 5.900 6.100 2.509 2.013 3.053 3.887 8 10 [*****-*+**] 1
123 1 17 LEU QD 1 32 TRP HA 6.000 5.900 6.100 2.018 1.884 2.122 4.016 10 10 [*****-***+] 1
124 1 17 LEU QD 1 32 TRP HD1 6.000 5.900 6.100 3.049 2.158 4.158 3.742 8 10 [**-****+**] 1
125 1 17 LEU QD 1 32 TRP HE3 6.000 5.900 6.100 3.113 2.470 3.411 3.430 3 10 [**+****-**] 1
126 1 17 LEU QD 1 32 TRP HH2 6.000 5.900 6.100 3.914 3.507 4.260 2.393 3 10 [**+*-*****] 1
127 1 17 LEU QD 1 32 TRP HZ2 6.000 5.900 6.100 3.470 3.199 3.831 2.701 8 10 [**-****+**] 1
128 1 17 LEU QD 1 32 TRP HZ3 6.000 5.900 6.100 3.737 2.851 4.173 3.049 3 10 [**+*-*****] 1
129 1 17 LEU HG 1 18 ILE H 6.000 5.900 6.100 5.132 4.236 5.333 1.664 3 10 [**+*-*****] 1
130 1 17 LEU HG 1 30 CYS HA 6.000 5.900 6.100 5.795 4.882 6.086 1.018 6 2 "[ - .+ 1]" 1
131 1 17 LEU HG 1 30 CYS QB 6.000 5.900 6.100 3.562 3.015 3.910 2.885 3 10 [-*+*******] 1
132 1 17 LEU HG 1 31 LYS H 6.000 5.900 6.100 5.189 4.607 5.439 1.293 6 9 "[* -**+****]" 1
133 1 18 ILE H 1 31 LYS H 6.000 5.900 6.100 3.350 2.623 3.748 3.277 3 10 [**+****-**] 1
134 1 18 ILE HA 1 19 LYS H 6.000 5.900 6.100 2.184 2.125 2.248 3.775 6 10 [*-***+****] 1
135 1 18 ILE HA 1 33 PRO HA 6.000 5.900 6.100 5.688 5.080 6.069 0.820 5 2 "[ - + 1]" 1
136 1 18 ILE HB 1 20 VAL H 6.000 5.900 6.100 3.757 3.595 3.958 2.305 8 10 [**-****+**] 1
137 1 18 ILE HB 1 31 LYS H 6.000 5.900 6.100 4.773 3.712 5.331 2.188 4 10 [**-+******] 1
138 1 18 ILE MD 1 33 PRO HA 6.000 5.900 6.100 2.454 1.909 4.075 3.991 1 10 [+*-*******] 1
139 1 18 ILE MD 1 33 PRO QB 6.000 5.900 6.100 3.076 2.161 4.639 3.739 10 10 [**-******+] 1
140 1 18 ILE QG 1 20 VAL H 6.000 5.900 6.100 3.087 2.555 3.638 3.345 8 10 [**-****+**] 1
141 1 18 ILE QG 1 33 PRO HA 6.000 5.900 6.100 2.769 2.050 3.969 3.850 5 10 [**-*+*****] 1
142 1 18 ILE MG 1 19 LYS H 6.000 5.900 6.100 3.433 2.336 3.930 3.564 10 10 [*-*******+] 1
143 1 18 ILE MG 1 33 PRO QB 6.000 5.900 6.100 3.354 2.168 4.880 3.732 7 10 [******+**-] 1
144 1 18 ILE MG 1 34 TRP H 6.000 5.900 6.100 5.764 3.988 7.369 1.912 3 7 "[- +** * **]" 1
145 1 19 LYS H 1 19 LYS QD 6.000 5.900 6.100 4.635 4.378 4.802 1.522 1 10 [+****-****] 1
146 1 19 LYS HA 1 28 SER QB 6.000 5.900 6.100 3.734 2.768 4.534 3.132 6 10 [*****+***-] 1
147 1 19 LYS HA 1 30 CYS HA 6.000 5.900 6.100 2.524 2.012 3.361 3.888 4 10 [***+*-****] 1
148 1 19 LYS QB 1 20 VAL H 6.000 5.900 6.100 3.890 3.628 4.041 2.272 8 10 [*****-*+**] 1
149 1 19 LYS QD 1 21 GLY H 6.000 5.900 6.100 4.239 3.720 4.449 2.180 8 10 [*-*****+**] 1
150 1 19 LYS QD 1 28 SER QB 6.000 5.900 6.100 2.080 1.827 2.621 4.073 8 10 [**-****+**] 1
151 1 19 LYS QD 1 29 CYS H 6.000 5.900 6.100 4.585 4.127 5.103 1.773 10 10 [**-******+] 1
152 1 19 LYS QG 1 21 GLY H 6.000 5.900 6.100 2.426 2.189 2.664 3.711 3 10 [**+*-*****] 1
153 1 20 VAL H 1 21 GLY H 6.000 5.900 6.100 2.624 2.240 3.369 3.660 1 10 [+****-****] 1
154 1 20 VAL H 1 30 CYS HA 6.000 5.900 6.100 2.778 2.144 3.712 3.756 2 10 [*+***-****] 1
155 1 20 VAL H 1 31 LYS H 6.000 5.900 6.100 3.698 2.859 4.758 3.041 2 10 [*+*****-**] 1
156 1 20 VAL HA 1 21 GLY H 6.000 5.900 6.100 3.099 2.632 3.505 3.268 8 10 [****-**+**] 1
157 1 20 VAL HB 1 21 GLY H 6.000 5.900 6.100 3.906 2.452 4.459 3.448 5 10 [***-+*****] 1
158 1 20 VAL HB 1 31 LYS QE 6.000 5.900 6.100 4.005 3.289 4.537 2.611 6 10 [**-**+****] 1
159 1 20 VAL QG 1 21 GLY H 6.000 5.900 6.100 3.258 2.290 3.668 3.610 10 10 [*******-*+] 1
160 1 20 VAL QG 1 30 CYS HA 6.000 5.900 6.100 3.028 2.218 3.616 3.682 8 10 [-******+**] 1
161 1 20 VAL QG 1 31 LYS H 6.000 5.900 6.100 2.869 1.855 3.672 4.045 3 10 [**+******-] 1
162 1 20 VAL QG 1 31 LYS QB 6.000 5.900 6.100 2.241 1.646 3.740 4.254 5 10 [****+***-*] 1
163 1 20 VAL QG 1 31 LYS QE 6.000 5.900 6.100 2.471 1.744 3.749 4.156 6 10 [*-***+****] 1
164 1 20 VAL QG 1 31 LYS QG 6.000 5.900 6.100 2.638 1.768 3.386 4.132 7 10 [*****-+***] 1
165 1 20 VAL QG 1 35 ASN QD 6.000 5.900 6.100 5.203 2.917 6.812 2.983 2 7 "[ +**** *-]" 1
166 1 21 GLY H 1 29 CYS H 6.000 5.900 6.100 3.559 2.796 4.005 3.104 7 10 [*****-+***] 1
167 1 21 GLY H 1 29 CYS QB 6.000 5.900 6.100 3.080 2.189 4.019 3.711 7 10 [******+*-*] 1
168 1 21 GLY QA 1 22 SER H 6.000 5.900 6.100 2.206 2.129 2.276 3.771 9 10 [***-****+*] 1
169 1 21 GLY QA 1 29 CYS QB 6.000 5.900 6.100 2.879 2.056 3.951 3.844 4 10 [***+****-*] 1
170 1 22 SER HA 1 23 CYS H 6.000 5.900 6.100 2.238 2.091 3.012 3.809 4 10 [***+-*****] 1
171 1 22 SER HA 1 28 SER HA 6.000 5.900 6.100 2.137 1.960 2.361 3.940 9 10 [*****-**+*] 1
172 1 22 SER HA 1 29 CYS H 6.000 5.900 6.100 1.896 1.704 2.862 4.196 2 10 [*+**-*****] 1
173 1 22 SER HA 1 29 CYS QB 6.000 5.900 6.100 3.495 2.830 4.346 3.070 10 10 [****-****+] 1
174 1 22 SER QB 1 23 CYS H 6.000 5.900 6.100 2.958 2.240 3.478 3.660 5 10 [-***+*****] 1
175 1 23 CYS H 1 27 ARG QB 6.000 5.900 6.100 3.044 2.470 4.261 3.430 4 10 [***+-*****] 1
176 1 23 CYS H 1 28 SER HA 6.000 5.900 6.100 3.529 2.613 4.429 3.287 2 10 [*+**-*****] 1
177 1 23 CYS H 1 29 CYS H 6.000 5.900 6.100 3.543 2.573 4.775 3.327 2 10 [*+**-*****] 1
178 1 23 CYS QB 1 24 PHE H 6.000 5.900 6.100 2.210 1.780 2.700 4.120 10 10 [***-*****+] 1
179 1 23 CYS QB 1 24 PHE QD 6.000 5.900 6.100 4.608 2.635 5.525 3.265 10 8 "[*-* .****+]" 1
180 1 23 CYS QB 1 27 ARG H 6.000 5.900 6.100 4.201 3.448 4.944 2.452 5 10 [****+**-**] 1
181 1 23 CYS QB 1 27 ARG QB 6.000 5.900 6.100 2.048 1.704 2.505 4.196 4 10 [***+***-**] 1
182 1 23 CYS QB 1 27 ARG HE 6.000 5.900 6.100 5.198 4.884 5.388 1.016 3 10 [**+***-***] 1
183 1 24 PHE H 1 25 GLY H 6.000 5.900 6.100 4.053 2.431 4.634 3.469 6 10 [***-*+****] 1
184 1 24 PHE HA 1 25 GLY H 6.000 5.900 6.100 2.299 2.135 2.556 3.765 7 10 [*****-+***] 1
185 1 24 PHE QB 1 25 GLY H 6.000 5.900 6.100 3.394 2.338 4.001 3.562 10 10 [********-+] 1
186 1 24 PHE QD 1 25 GLY QA 6.000 5.900 6.100 4.163 3.607 4.728 2.293 8 10 [******-+**] 1
187 1 26 PHE H 1 27 ARG H 6.000 5.900 6.100 2.740 1.789 3.240 4.111 10 10 [*****-***+] 1
188 1 26 PHE HA 1 27 ARG H 6.000 5.900 6.100 3.072 2.780 3.556 3.120 5 10 [****+***-*] 1
189 1 26 PHE QB 1 27 ARG H 6.000 5.900 6.100 3.559 2.424 3.987 3.476 6 10 [*****+***-] 1
190 1 27 ARG QB 1 28 SER H 6.000 5.900 6.100 3.726 3.034 3.902 2.866 10 10 [*******-*+] 1
191 1 28 SER HA 1 29 CYS H 6.000 5.900 6.100 2.170 2.133 2.249 3.767 1 10 [+******-**] 1
192 1 29 CYS HA 1 30 CYS H 6.000 5.900 6.100 2.170 2.098 2.276 3.802 2 10 [*+*****-**] 1
193 1 29 CYS QB 1 30 CYS H 6.000 5.900 6.100 3.357 2.969 3.850 2.931 8 10 [*******+*-] 1
194 1 30 CYS HA 1 31 LYS H 6.000 5.900 6.100 2.201 2.090 2.283 3.810 3 10 [**+****-**] 1
195 1 30 CYS QB 1 31 LYS H 6.000 5.900 6.100 2.931 2.535 3.384 3.365 8 10 [**-****+**] 1
196 1 31 LYS HA 1 32 TRP H 6.000 5.900 6.100 2.262 2.189 2.313 3.711 4 10 [*-*+******] 1
197 1 31 LYS QB 1 32 TRP H 6.000 5.900 6.100 3.164 2.692 3.529 3.208 9 10 [***-****+*] 1
198 1 31 LYS QB 1 35 ASN QB 6.000 5.900 6.100 3.710 2.785 4.633 3.115 9 10 [***-****+*] 1
199 1 32 TRP H 1 32 TRP HD1 6.000 5.900 6.100 2.031 1.864 2.862 4.036 4 10 [**-+******] 1
200 1 32 TRP HA 1 33 PRO QD 6.000 5.900 6.100 1.906 1.821 1.981 4.079 7 10 [*****-+***] 1
201 1 32 TRP QB 1 33 PRO QD 6.000 5.900 6.100 2.648 2.504 2.797 3.396 8 10 [*******+*-] 1
202 1 32 TRP QB 1 34 TRP H 6.000 5.900 6.100 2.786 2.091 3.143 3.809 6 10 [***-*+****] 1
203 1 32 TRP QB 1 34 TRP HD1 6.000 5.900 6.100 4.388 2.369 7.051 3.531 7 8 "[***** +*-1]" 1
204 1 32 TRP QB 1 35 ASN H 6.000 5.900 6.100 3.435 2.373 5.272 3.527 4 10 [**-+******] 1
205 1 32 TRP QB 1 35 ASN QB 6.000 5.900 6.100 3.352 2.087 5.181 3.813 6 10 [**-**+****] 1
206 1 32 TRP HE3 1 33 PRO QD 6.000 5.900 6.100 3.078 2.570 3.339 3.330 3 10 [**+*****-*] 1
207 1 32 TRP HE3 1 34 TRP H 6.000 5.900 6.100 3.899 2.182 4.920 3.718 10 10 [******-**+] 1
208 1 33 PRO HA 1 34 TRP H 6.000 5.900 6.100 3.429 2.934 3.563 2.966 7 10 [*****-+***] 1
209 1 33 PRO HA 1 35 ASN H 6.000 5.900 6.100 3.935 3.142 5.253 2.758 3 10 [**+-******] 1
210 1 33 PRO QB 1 34 TRP H 6.000 5.900 6.100 2.590 2.145 3.809 3.755 6 10 [*****+-***] 1
211 1 33 PRO QB 1 34 TRP HE3 6.000 5.900 6.100 3.647 2.565 4.670 3.335 2 10 [*+***-****] 1
212 1 33 PRO QD 1 34 TRP H 6.000 5.900 6.100 2.587 1.977 3.456 3.923 3 10 [**+***-***] 1
213 1 33 PRO QD 1 34 TRP HH2 6.000 5.900 6.100 4.668 3.768 5.302 2.132 2 10 [*+*****-**] 1
214 1 33 PRO QG 1 34 TRP H 6.000 5.900 6.100 3.224 2.039 4.440 3.861 9 10 [******-*+*] 1
215 1 33 PRO QG 1 34 TRP HE3 6.000 5.900 6.100 4.474 3.200 5.621 2.700 9 8 "[***** -+*]" 1
216 1 34 TRP H 1 35 ASN H 6.000 5.900 6.100 2.777 1.831 3.318 4.069 7 10 [-*****+***] 1
217 1 34 TRP HA 1 35 ASN H 6.000 5.900 6.100 3.083 2.702 3.567 3.198 1 10 [+**-******] 1
218 1 34 TRP QB 1 35 ASN H 6.000 5.900 6.100 3.477 2.300 4.014 3.600 4 10 [***+-*****] 1
219 1 35 ASN H 1 36 ALA H 6.000 5.900 6.100 2.948 2.398 3.719 3.502 1 10 [+*-*******] 1
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