NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653579 |
6xth   |
34478 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xth
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 229
_Distance_constraint_stats_list.Viol_count 2060
_Distance_constraint_stats_list.Viol_total 7763.927
_Distance_constraint_stats_list.Viol_max 1.627
_Distance_constraint_stats_list.Viol_rms 0.1542
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0848
_Distance_constraint_stats_list.Viol_average_violations_only 0.1884
_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 GLY 9.219 0.557 10 3 "[ . *+ - . 2]"
1 2 SER 23.327 1.140 15 9 "[ ** . **** - + * 2]"
1 3 ARG 51.728 1.140 15 15 "[ ** **** 1* **+-****]"
1 4 GLY 16.443 0.531 11 5 "[ .* * 1+ * . -2]"
1 5 TRP 66.838 1.627 11 17 "[*** *****-+**** ***]"
1 6 GLY 25.355 0.824 11 5 "[ . *-+* . *]"
1 7 PHE 16.263 0.877 11 6 "[* . * 1+ -* * 2]"
1 8 GLU 21.816 0.924 14 1 "[ . 1 +. 2]"
1 9 PRO 6.709 0.336 18 0 "[ . 1 . 2]"
1 10 GLY 13.708 0.465 14 0 "[ . 1 . 2]"
1 11 VAL 40.548 0.909 20 5 "[* . *- * . +]"
1 12 ARG 52.854 0.951 2 9 "[ + . ****-** *]"
1 13 CYS 13.348 0.585 19 4 "[-* . 1 . * +2]"
1 14 LEU 36.103 0.808 13 15 "[**-*** ** *+*.*** *]"
1 15 ILE 53.602 1.110 2 16 "[*+***- ** ***.*****]"
1 16 TRP 45.321 1.110 2 17 "[*+***- ** *********]"
1 17 CYS 25.569 0.585 19 4 "[-* . 1 . * +2]"
1 18 ASP 19.697 0.477 3 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 1 GLY CA 1 8 GLU CD 2.400 . 2.400 2.479 2.439 2.522 0.122 20 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 SER H 2.000 . 2.000 2.277 2.133 2.415 0.415 1 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 2 SER H 3.030 . 3.030 2.947 2.590 3.587 0.557 10 3 "[ . *+ - . 2]" 1
4 1 1 GLY HA3 1 2 SER H 3.030 . 3.030 2.391 2.186 2.631 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY N 1 8 GLU CD 1.600 . 1.600 1.346 1.341 1.350 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY N 1 8 GLU CG 2.400 . 2.400 2.421 2.382 2.478 0.078 20 0 "[ . 1 . 2]" 1
7 1 2 SER H 1 2 SER HA 2.820 . 2.820 2.943 2.854 2.989 0.169 1 0 "[ . 1 . 2]" 1
8 1 2 SER H 1 2 SER QB . . 2.520 2.706 2.385 2.940 0.420 14 0 "[ . 1 . 2]" 1
9 1 2 SER H 1 3 ARG H 2.050 . 2.050 2.020 1.636 2.376 0.326 20 0 "[ . 1 . 2]" 1
10 1 2 SER HA 1 2 SER QB . . 2.400 2.399 2.343 2.507 0.107 13 0 "[ . 1 . 2]" 1
11 1 2 SER QB 1 3 ARG H . . 2.760 3.073 2.399 3.900 1.140 15 6 "[ *- . ** 1 + * 2]" 1
12 1 3 ARG H 1 3 ARG HA 2.660 . 2.660 2.900 2.832 2.957 0.297 15 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG HB2 3.530 . 3.530 2.644 2.565 2.697 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 3 ARG QB 2.600 . 2.600 2.583 2.511 2.632 0.032 18 0 "[ . 1 . 2]" 1
15 1 3 ARG H 1 3 ARG HB3 3.530 . 3.530 3.631 3.569 3.711 0.181 18 0 "[ . 1 . 2]" 1
16 1 3 ARG H 1 3 ARG QD . . 2.410 3.011 2.803 3.336 0.926 15 13 "[ ** * ** 1* *+-****]" 1
17 1 3 ARG H 1 3 ARG HG2 3.390 . 3.390 2.182 1.989 2.537 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG H 1 3 ARG QG 2.340 . 2.340 2.166 1.978 2.509 0.169 15 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 3 ARG HG3 3.390 . 3.390 3.682 3.525 3.954 0.564 15 1 "[ . 1 + 2]" 1
20 1 3 ARG HA 1 3 ARG HB2 2.850 . 2.850 3.029 3.020 3.037 0.187 8 0 "[ . 1 . 2]" 1
21 1 3 ARG HA 1 3 ARG QB 2.190 . 2.190 2.308 2.286 2.338 0.148 11 0 "[ . 1 . 2]" 1
22 1 3 ARG HA 1 3 ARG HB3 2.850 . 2.850 2.393 2.366 2.430 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG HA 1 3 ARG QD . . 2.520 2.268 2.135 2.350 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG HA 1 3 ARG HG2 3.750 . 3.750 3.389 3.296 3.446 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG HA 1 3 ARG QG 3.150 . 3.150 3.174 3.108 3.219 0.069 16 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 3 ARG HG3 3.750 . 3.750 3.827 3.776 3.866 0.116 9 0 "[ . 1 . 2]" 1
27 1 3 ARG HA 1 4 GLY H 3.040 . 3.040 3.267 2.756 3.571 0.531 11 5 "[ .* * 1+ * . -2]" 1
28 1 3 ARG QB 1 3 ARG QD 2.350 . 2.350 2.375 2.352 2.406 0.056 20 0 "[ . 1 . 2]" 1
29 1 3 ARG QB 1 3 ARG QG 1.940 . 1.940 1.988 1.983 1.994 0.054 20 0 "[ . 1 . 2]" 1
30 1 3 ARG QB 1 4 GLY H 2.220 . 2.220 1.871 1.747 2.031 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG HB2 1 3 ARG HG2 2.950 . 2.950 2.413 2.401 2.429 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG HB2 1 3 ARG HG3 2.950 . 2.950 2.450 2.437 2.465 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG HB2 1 4 GLY H 2.910 . 2.910 2.131 1.776 2.793 . 0 0 "[ . 1 . 2]" 1
34 1 3 ARG HB3 1 3 ARG HG2 2.950 . 2.950 3.035 3.030 3.041 0.091 11 0 "[ . 1 . 2]" 1
35 1 3 ARG HB3 1 3 ARG HG3 2.950 . 2.950 2.398 2.389 2.417 . 0 0 "[ . 1 . 2]" 1
36 1 3 ARG HB3 1 4 GLY H 2.910 . 2.910 2.415 1.937 3.195 0.285 13 0 "[ . 1 . 2]" 1
37 1 3 ARG QD 1 3 ARG QG 2.110 . 2.110 2.093 2.077 2.107 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLY H 1 4 GLY HA2 2.700 . 2.700 2.895 2.786 2.972 0.272 13 0 "[ . 1 . 2]" 1
39 1 4 GLY H 1 4 GLY HA3 2.700 . 2.700 2.336 2.286 2.388 . 0 0 "[ . 1 . 2]" 1
40 1 4 GLY H 1 5 TRP H 4.490 . 4.490 4.537 3.918 4.678 0.188 9 0 "[ . 1 . 2]" 1
41 1 4 GLY QA 1 5 TRP H 2.080 . 2.080 2.286 2.117 2.368 0.288 13 0 "[ . 1 . 2]" 1
42 1 4 GLY HA2 1 5 TRP H 3.000 . 3.000 2.616 2.157 3.174 0.174 11 0 "[ . 1 . 2]" 1
43 1 4 GLY HA3 1 5 TRP H 3.000 . 3.000 2.641 2.161 3.093 0.093 18 0 "[ . 1 . 2]" 1
44 1 5 TRP H 1 5 TRP HA 2.810 . 2.810 2.862 2.721 2.969 0.159 11 0 "[ . 1 . 2]" 1
45 1 5 TRP H 1 5 TRP HB2 3.470 . 3.470 2.814 2.647 2.942 . 0 0 "[ . 1 . 2]" 1
46 1 5 TRP H 1 5 TRP QB 2.790 . 2.790 2.715 2.590 2.827 0.037 19 0 "[ . 1 . 2]" 1
47 1 5 TRP H 1 5 TRP HB3 3.470 . 3.470 3.585 3.450 3.860 0.390 11 0 "[ . 1 . 2]" 1
48 1 5 TRP H 1 5 TRP HD1 3.430 . 3.430 3.144 2.895 3.388 . 0 0 "[ . 1 . 2]" 1
49 1 5 TRP H 1 5 TRP HE1 4.220 . 4.220 4.416 4.160 5.135 0.915 11 1 "[ . 1+ . 2]" 1
50 1 5 TRP H 1 5 TRP HE3 3.310 . 3.310 4.021 3.556 4.937 1.627 11 17 "[**- ******+**** ***]" 1
51 1 5 TRP HA 1 5 TRP HB2 2.870 . 2.870 2.999 2.971 3.022 0.152 11 0 "[ . 1 . 2]" 1
52 1 5 TRP HA 1 5 TRP QB 2.100 . 2.100 2.252 2.203 2.303 0.203 11 0 "[ . 1 . 2]" 1
53 1 5 TRP HA 1 5 TRP HB3 2.870 . 2.870 2.328 2.271 2.388 . 0 0 "[ . 1 . 2]" 1
54 1 5 TRP HA 1 5 TRP HE3 2.820 . 2.820 2.425 2.310 2.566 . 0 0 "[ . 1 . 2]" 1
55 1 5 TRP HA 1 5 TRP HZ3 5.060 . 5.060 4.790 4.673 4.953 . 0 0 "[ . 1 . 2]" 1
56 1 5 TRP HA 1 6 GLY H 2.200 . 2.200 2.262 2.181 2.308 0.108 17 0 "[ . 1 . 2]" 1
57 1 5 TRP HA 1 11 VAL QG 2.550 . 2.550 2.369 1.908 3.459 0.909 20 3 "[ . *1 - . +]" 1
58 1 5 TRP HA 1 12 ARG HA 2.490 . 2.490 2.731 2.266 3.194 0.704 14 2 "[ . 1 -+. 2]" 1
59 1 5 TRP QB 1 5 TRP HD1 2.880 . 2.880 2.514 2.497 2.540 . 0 0 "[ . 1 . 2]" 1
60 1 5 TRP QB 1 5 TRP HE3 2.780 . 2.780 2.921 2.819 3.007 0.227 4 0 "[ . 1 . 2]" 1
61 1 5 TRP QB 1 5 TRP HZ3 4.990 . 4.990 5.071 4.991 5.140 0.150 4 0 "[ . 1 . 2]" 1
62 1 5 TRP QB 1 6 GLY H 2.720 . 2.720 2.774 2.656 2.940 0.220 10 0 "[ . 1 . 2]" 1
63 1 5 TRP QB 1 11 VAL QG 2.790 . 2.790 2.416 2.060 3.010 0.220 11 0 "[ . 1 . 2]" 1
64 1 5 TRP HB2 1 5 TRP HD1 3.500 . 3.500 2.562 2.545 2.586 . 0 0 "[ . 1 . 2]" 1
65 1 5 TRP HB2 1 5 TRP HE1 5.000 . 5.000 4.771 4.760 4.781 . 0 0 "[ . 1 . 2]" 1
66 1 5 TRP HB2 1 6 GLY H 3.350 . 3.350 3.647 3.403 3.906 0.556 11 2 "[ . -+ . 2]" 1
67 1 5 TRP HB3 1 5 TRP HD1 3.500 . 3.500 3.643 3.585 3.720 0.220 11 0 "[ . 1 . 2]" 1
68 1 5 TRP HB3 1 5 TRP HE1 5.000 . 5.000 5.205 5.179 5.254 0.254 11 0 "[ . 1 . 2]" 1
69 1 5 TRP HB3 1 6 GLY H 3.350 . 3.350 2.878 2.750 3.049 . 0 0 "[ . 1 . 2]" 1
70 1 5 TRP HE3 1 11 VAL QG 2.500 . 2.500 2.648 2.150 3.352 0.852 20 5 "[* . *- * . +]" 1
71 1 6 GLY H 1 6 GLY HA2 2.740 . 2.740 2.750 2.660 2.798 0.058 17 0 "[ . 1 . 2]" 1
72 1 6 GLY H 1 6 GLY HA3 2.740 . 2.740 2.891 2.856 2.942 0.202 6 0 "[ . 1 . 2]" 1
73 1 6 GLY H 1 11 VAL HA 2.860 . 2.860 3.134 3.018 3.302 0.442 20 0 "[ . 1 . 2]" 1
74 1 6 GLY H 1 11 VAL QG 2.740 . 2.740 1.966 1.738 2.349 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLY H 1 12 ARG H 3.080 . 3.080 3.458 3.171 3.904 0.824 11 5 "[ . **+- . *]" 1
76 1 6 GLY H 1 12 ARG HA 3.260 . 3.260 3.115 2.599 3.371 0.111 18 0 "[ . 1 . 2]" 1
77 1 6 GLY QA 1 7 PHE H 2.730 . 2.730 2.133 2.065 2.340 . 0 0 "[ . 1 . 2]" 1
78 1 7 PHE H 1 7 PHE HA 2.790 . 2.790 2.924 2.850 2.988 0.198 1 0 "[ . 1 . 2]" 1
79 1 7 PHE H 1 7 PHE HB2 3.720 . 3.720 2.210 2.002 2.540 . 0 0 "[ . 1 . 2]" 1
80 1 7 PHE H 1 7 PHE QB 3.210 . 3.210 2.185 1.986 2.491 . 0 0 "[ . 1 . 2]" 1
81 1 7 PHE H 1 7 PHE HB3 3.720 . 3.720 3.456 3.333 3.635 . 0 0 "[ . 1 . 2]" 1
82 1 7 PHE H 1 7 PHE QD 2.850 . 2.850 2.876 2.101 3.575 0.725 1 2 "[+ . 1 -. 2]" 1
83 1 7 PHE HA 1 7 PHE HB2 2.960 . 2.960 2.994 2.932 3.042 0.082 19 0 "[ . 1 . 2]" 1
84 1 7 PHE HA 1 7 PHE QB 2.410 . 2.410 2.491 2.343 2.558 0.148 1 0 "[ . 1 . 2]" 1
85 1 7 PHE HA 1 7 PHE HB3 2.960 . 2.960 2.672 2.437 2.819 . 0 0 "[ . 1 . 2]" 1
86 1 7 PHE HA 1 7 PHE QD 2.190 . 2.190 2.550 2.093 3.067 0.877 11 4 "[ . * 1+ - * 2]" 1
87 1 7 PHE HA 1 8 GLU H 3.380 . 3.380 2.951 2.498 3.608 0.228 14 0 "[ . 1 . 2]" 1
88 1 7 PHE QB 1 7 PHE QD 2.850 . 2.850 2.191 2.142 2.290 . 0 0 "[ . 1 . 2]" 1
89 1 7 PHE QB 1 8 GLU H 3.210 . 3.210 2.156 1.791 3.147 . 0 0 "[ . 1 . 2]" 1
90 1 7 PHE HB2 1 8 GLU H 3.720 . 3.720 3.312 2.260 3.731 0.011 1 0 "[ . 1 . 2]" 1
91 1 7 PHE HB3 1 8 GLU H 3.720 . 3.720 2.311 1.804 4.011 0.291 16 0 "[ . 1 . 2]" 1
92 1 8 GLU H 1 8 GLU HA 2.830 . 2.830 2.388 2.229 2.911 0.081 14 0 "[ . 1 . 2]" 1
93 1 8 GLU H 1 8 GLU HB2 3.250 . 3.250 3.198 2.471 3.533 0.283 11 0 "[ . 1 . 2]" 1
94 1 8 GLU H 1 8 GLU QB 2.820 . 2.820 2.862 2.188 3.094 0.274 11 0 "[ . 1 . 2]" 1
95 1 8 GLU H 1 8 GLU HB3 3.250 . 3.250 3.298 2.212 3.730 0.480 6 0 "[ . 1 . 2]" 1
96 1 8 GLU H 1 8 GLU HG2 5.150 . 5.150 4.713 4.225 4.857 . 0 0 "[ . 1 . 2]" 1
97 1 8 GLU H 1 8 GLU QG 4.370 . 4.370 4.277 3.855 4.517 0.147 20 0 "[ . 1 . 2]" 1
98 1 8 GLU H 1 8 GLU HG3 5.150 . 5.150 4.925 4.449 5.396 0.246 11 0 "[ . 1 . 2]" 1
99 1 8 GLU HA 1 9 PRO HD2 2.310 . 2.310 2.157 2.037 2.358 0.048 14 0 "[ . 1 . 2]" 1
100 1 8 GLU HA 1 9 PRO QD 1.970 . 1.970 2.048 1.974 2.160 0.190 14 0 "[ . 1 . 2]" 1
101 1 8 GLU HA 1 9 PRO HD3 2.310 . 2.310 2.565 2.498 2.646 0.336 18 0 "[ . 1 . 2]" 1
102 1 8 GLU QB 1 12 ARG H 3.400 . 3.400 2.821 2.181 4.324 0.924 14 1 "[ . 1 +. 2]" 1
103 1 8 GLU QG 1 9 PRO QD 2.990 . 2.990 2.160 2.017 2.455 . 0 0 "[ . 1 . 2]" 1
104 1 9 PRO HA 1 10 GLY H 2.250 . 2.250 2.167 2.114 2.246 . 0 0 "[ . 1 . 2]" 1
105 1 9 PRO HA 1 11 VAL H 3.750 . 3.750 3.061 2.688 3.328 . 0 0 "[ . 1 . 2]" 1
106 1 10 GLY H 1 10 GLY HA2 2.810 . 2.810 2.453 2.368 2.527 . 0 0 "[ . 1 . 2]" 1
107 1 10 GLY H 1 10 GLY QA 2.360 . 2.360 2.345 2.278 2.399 0.039 1 0 "[ . 1 . 2]" 1
108 1 10 GLY H 1 10 GLY HA3 2.810 . 2.810 2.985 2.965 2.993 0.183 11 0 "[ . 1 . 2]" 1
109 1 10 GLY H 1 11 VAL H 2.010 . 2.010 2.300 2.180 2.475 0.465 14 0 "[ . 1 . 2]" 1
110 1 10 GLY HA2 1 11 VAL H 3.190 . 3.190 3.400 3.307 3.460 0.270 11 0 "[ . 1 . 2]" 1
111 1 10 GLY HA3 1 11 VAL H 3.190 . 3.190 3.135 2.972 3.219 0.029 13 0 "[ . 1 . 2]" 1
112 1 11 VAL H 1 11 VAL MG1 3.890 . 3.890 3.976 3.931 4.034 0.144 14 0 "[ . 1 . 2]" 1
113 1 11 VAL H 1 11 VAL QG 2.590 . 2.590 2.689 2.645 2.744 0.154 13 0 "[ . 1 . 2]" 1
114 1 11 VAL H 1 11 VAL MG2 3.890 . 3.890 2.735 2.685 2.793 . 0 0 "[ . 1 . 2]" 1
115 1 11 VAL H 1 12 ARG H 2.800 . 2.800 3.006 2.628 3.286 0.486 14 0 "[ . 1 . 2]" 1
116 1 11 VAL HA 1 11 VAL HB 2.950 . 2.950 3.037 3.028 3.044 0.094 19 0 "[ . 1 . 2]" 1
117 1 11 VAL HA 1 11 VAL MG1 2.370 . 2.370 2.298 2.267 2.340 . 0 0 "[ . 1 . 2]" 1
118 1 11 VAL HA 1 11 VAL QG 1.930 . 1.930 2.107 2.092 2.124 0.194 12 0 "[ . 1 . 2]" 1
119 1 11 VAL HA 1 11 VAL MG2 2.370 . 2.370 2.452 2.360 2.552 0.182 20 0 "[ . 1 . 2]" 1
120 1 11 VAL HA 1 12 ARG H 2.540 . 2.540 2.335 2.166 2.682 0.142 20 0 "[ . 1 . 2]" 1
121 1 11 VAL QG 1 12 ARG H 3.640 . 3.640 3.509 3.290 3.767 0.127 20 0 "[ . 1 . 2]" 1
122 1 11 VAL MG1 1 12 ARG H 4.240 . 4.240 3.727 3.430 4.148 . 0 0 "[ . 1 . 2]" 1
123 1 11 VAL MG2 1 12 ARG H 4.240 . 4.240 4.308 4.229 4.386 0.146 11 0 "[ . 1 . 2]" 1
124 1 12 ARG H 1 12 ARG HA 2.840 . 2.840 2.945 2.902 2.983 0.143 10 0 "[ . 1 . 2]" 1
125 1 12 ARG H 1 12 ARG HB2 3.840 . 3.840 3.192 2.673 3.747 . 0 0 "[ . 1 . 2]" 1
126 1 12 ARG H 1 12 ARG QB 2.760 . 2.760 2.712 2.554 2.831 0.071 14 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 12 ARG HB3 3.840 . 3.840 3.115 2.635 3.923 0.083 12 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 13 CYS H 3.960 . 3.960 4.167 3.989 4.371 0.411 16 0 "[ . 1 . 2]" 1
129 1 12 ARG HA 1 12 ARG HB2 2.880 . 2.880 2.608 2.261 3.030 0.150 10 0 "[ . 1 . 2]" 1
130 1 12 ARG HA 1 12 ARG QB 2.390 . 2.390 2.385 2.193 2.548 0.158 13 0 "[ . 1 . 2]" 1
131 1 12 ARG HA 1 12 ARG HB3 2.880 . 2.880 2.911 2.428 3.038 0.158 14 0 "[ . 1 . 2]" 1
132 1 12 ARG HA 1 12 ARG HD2 3.210 . 3.210 2.963 2.272 3.971 0.761 15 1 "[ . 1 + 2]" 1
133 1 12 ARG HA 1 12 ARG QD 2.170 . 2.170 2.498 2.237 3.121 0.951 2 3 "[ + . 1 * -]" 1
134 1 12 ARG HA 1 12 ARG HD3 3.210 . 3.210 3.039 2.404 3.919 0.709 20 1 "[ . 1 . +]" 1
135 1 12 ARG HA 1 12 ARG HG2 3.620 . 3.620 3.268 2.375 3.971 0.351 11 0 "[ . 1 . 2]" 1
136 1 12 ARG HA 1 12 ARG QG 3.000 . 3.000 2.815 2.246 3.293 0.293 11 0 "[ . 1 . 2]" 1
137 1 12 ARG HA 1 12 ARG HG3 3.620 . 3.620 3.453 2.271 3.894 0.274 9 0 "[ . 1 . 2]" 1
138 1 12 ARG HA 1 13 CYS H 3.320 . 3.320 2.198 2.111 2.314 . 0 0 "[ . 1 . 2]" 1
139 1 12 ARG QB 1 12 ARG QD 2.450 . 2.450 2.324 2.167 2.488 0.038 9 0 "[ . 1 . 2]" 1
140 1 12 ARG QB 1 12 ARG QG 1.880 . 1.880 2.003 1.981 2.013 0.133 5 0 "[ . 1 . 2]" 1
141 1 12 ARG HB2 1 12 ARG HD2 3.990 . 3.990 3.388 2.891 3.734 . 0 0 "[ . 1 . 2]" 1
142 1 12 ARG HB2 1 12 ARG HD3 3.990 . 3.990 3.187 2.257 4.207 0.217 9 0 "[ . 1 . 2]" 1
143 1 12 ARG HB2 1 12 ARG HG2 2.960 . 2.960 2.490 2.408 2.572 . 0 0 "[ . 1 . 2]" 1
144 1 12 ARG HB2 1 12 ARG HG3 2.960 . 2.960 2.700 2.294 3.046 0.086 4 0 "[ . 1 . 2]" 1
145 1 12 ARG HB3 1 12 ARG HD2 3.990 . 3.990 3.142 2.257 4.009 0.019 11 0 "[ . 1 . 2]" 1
146 1 12 ARG HB3 1 12 ARG HD3 3.990 . 3.990 3.499 3.007 3.733 . 0 0 "[ . 1 . 2]" 1
147 1 12 ARG HB3 1 12 ARG HG2 2.960 . 2.960 2.698 2.281 3.036 0.076 13 0 "[ . 1 . 2]" 1
148 1 12 ARG HB3 1 12 ARG HG3 2.960 . 2.960 2.493 2.415 2.599 . 0 0 "[ . 1 . 2]" 1
149 1 12 ARG QD 1 12 ARG QG 2.160 . 2.160 2.090 2.033 2.108 . 0 0 "[ . 1 . 2]" 1
150 1 12 ARG HD2 1 12 ARG HG2 3.010 . 3.010 2.986 2.702 3.034 0.024 1 0 "[ . 1 . 2]" 1
151 1 12 ARG HD2 1 12 ARG HG3 3.010 . 3.010 2.531 2.269 2.981 . 0 0 "[ . 1 . 2]" 1
152 1 12 ARG HD3 1 12 ARG HG2 3.010 . 3.010 2.441 2.246 2.731 . 0 0 "[ . 1 . 2]" 1
153 1 12 ARG HD3 1 12 ARG HG3 3.010 . 3.010 2.982 2.688 3.035 0.025 14 0 "[ . 1 . 2]" 1
154 1 13 CYS CB 1 17 CYS SG 3.100 . 3.100 3.018 2.993 3.035 . 0 0 "[ . 1 . 2]" 1
155 1 13 CYS H 1 13 CYS HA 2.770 . 2.770 2.858 2.784 2.924 0.154 13 0 "[ . 1 . 2]" 1
156 1 13 CYS H 1 13 CYS QB 2.570 . 2.570 2.209 2.007 2.307 . 0 0 "[ . 1 . 2]" 1
157 1 13 CYS HA 1 13 CYS QB . . 2.410 2.427 2.373 2.557 0.147 11 0 "[ . 1 . 2]" 1
158 1 13 CYS QB 1 17 CYS HA 4.880 . 4.880 5.096 4.172 5.465 0.585 19 4 "[-* . 1 . * +2]" 1
159 1 13 CYS SG 1 17 CYS CB 3.100 . 3.100 3.032 3.004 3.069 . 0 0 "[ . 1 . 2]" 1
160 1 13 CYS SG 1 17 CYS SG 2.100 . 2.100 2.029 2.028 2.030 . 0 0 "[ . 1 . 2]" 1
161 1 14 LEU H 1 14 LEU HA 2.940 . 2.940 2.959 2.882 2.989 0.049 19 0 "[ . 1 . 2]" 1
162 1 14 LEU H 1 14 LEU MD1 4.220 . 4.220 4.368 4.228 4.482 0.262 12 0 "[ . 1 . 2]" 1
163 1 14 LEU H 1 14 LEU QD 3.080 . 3.080 3.613 2.797 3.843 0.763 13 15 "[*-**** ** *+*.*** *]" 1
164 1 14 LEU H 1 14 LEU MD2 4.220 . 4.220 3.890 2.838 4.244 0.024 13 0 "[ . 1 . 2]" 1
165 1 14 LEU H 1 14 LEU HG 4.140 . 4.140 4.685 4.184 4.948 0.808 13 13 "[* -*.* ** *+*.*** *]" 1
166 1 14 LEU HA 1 14 LEU MD1 3.710 . 3.710 2.556 2.197 2.792 . 0 0 "[ . 1 . 2]" 1
167 1 14 LEU HA 1 14 LEU MD2 3.710 . 3.710 2.160 2.108 2.352 . 0 0 "[ . 1 . 2]" 1
168 1 14 LEU HA 1 14 LEU HG 3.660 . 3.660 3.742 3.683 3.780 0.120 6 0 "[ . 1 . 2]" 1
169 1 14 LEU QB 1 14 LEU QD 1.850 . 1.850 2.059 2.052 2.067 0.217 6 0 "[ . 1 . 2]" 1
170 1 14 LEU QB 1 14 LEU HG 2.080 . 2.080 2.129 2.122 2.143 0.063 11 0 "[ . 1 . 2]" 1
171 1 14 LEU QB 1 15 ILE H 2.640 . 2.640 2.474 2.262 2.918 0.278 11 0 "[ . 1 . 2]" 1
172 1 14 LEU HB2 1 14 LEU MD1 3.220 . 3.220 3.220 3.205 3.230 0.010 1 0 "[ . 1 . 2]" 1
173 1 14 LEU HB2 1 14 LEU MD2 3.220 . 3.220 2.373 2.307 2.437 . 0 0 "[ . 1 . 2]" 1
174 1 14 LEU HB2 1 14 LEU HG 2.480 . 2.480 2.372 2.352 2.412 . 0 0 "[ . 1 . 2]" 1
175 1 14 LEU HB2 1 15 ILE H 3.250 . 3.250 3.357 2.816 3.545 0.295 8 0 "[ . 1 . 2]" 1
176 1 14 LEU HB3 1 14 LEU MD1 3.220 . 3.220 2.368 2.310 2.432 . 0 0 "[ . 1 . 2]" 1
177 1 14 LEU HB3 1 14 LEU MD2 3.220 . 3.220 3.225 3.205 3.235 0.015 9 0 "[ . 1 . 2]" 1
178 1 14 LEU HB3 1 14 LEU HG 2.480 . 2.480 2.408 2.369 2.442 . 0 0 "[ . 1 . 2]" 1
179 1 14 LEU HB3 1 15 ILE H 3.250 . 3.250 2.586 2.292 3.440 0.190 11 0 "[ . 1 . 2]" 1
180 1 15 ILE H 1 15 ILE HA 2.780 . 2.780 2.972 2.917 2.987 0.207 6 0 "[ . 1 . 2]" 1
181 1 15 ILE H 1 15 ILE HB 3.030 . 3.030 2.786 2.677 3.119 0.089 11 0 "[ . 1 . 2]" 1
182 1 15 ILE H 1 15 ILE MD 3.890 . 3.890 3.924 3.495 4.076 0.186 14 0 "[ . 1 . 2]" 1
183 1 15 ILE H 1 15 ILE QG 3.120 . 3.120 2.533 1.707 2.797 . 0 0 "[ . 1 . 2]" 1
184 1 15 ILE H 1 15 ILE MG 3.650 . 3.650 3.861 3.708 3.905 0.255 2 0 "[ . 1 . 2]" 1
185 1 15 ILE HA 1 15 ILE MD 3.730 . 3.730 3.934 3.890 4.082 0.352 11 0 "[ . 1 . 2]" 1
186 1 15 ILE HA 1 15 ILE QG 2.610 . 2.610 2.545 2.447 2.912 0.302 11 0 "[ . 1 . 2]" 1
187 1 15 ILE HB 1 15 ILE MD 2.660 . 2.660 2.401 2.387 2.412 . 0 0 "[ . 1 . 2]" 1
188 1 15 ILE MD 1 15 ILE MG 2.050 . 2.050 2.098 2.081 2.118 0.068 11 0 "[ . 1 . 2]" 1
189 1 15 ILE QG 1 15 ILE MG 2.360 . 2.360 2.328 2.286 2.350 . 0 0 "[ . 1 . 2]" 1
190 1 15 ILE MG 1 16 TRP H 3.180 . 3.180 2.674 1.759 2.987 . 0 0 "[ . 1 . 2]" 1
191 1 15 ILE MG 1 16 TRP HD1 3.120 . 3.120 2.621 2.255 3.479 0.359 15 0 "[ . 1 . 2]" 1
192 1 15 ILE MG 1 16 TRP HE1 2.770 . 2.770 3.020 2.908 3.241 0.471 15 0 "[ . 1 . 2]" 1
193 1 15 ILE MG 1 16 TRP HE3 4.090 . 4.090 4.751 3.999 5.102 1.012 2 16 "[*+**** ** ***.***-*]" 1
194 1 15 ILE MG 1 16 TRP HZ2 3.450 . 3.450 4.148 3.615 4.560 1.110 2 15 "[*+***- ** ***.*** *]" 1
195 1 16 TRP H 1 16 TRP HA 2.710 . 2.710 2.440 2.308 2.878 0.168 15 0 "[ . 1 . 2]" 1
196 1 16 TRP H 1 16 TRP HB2 3.640 . 3.640 3.501 3.108 3.650 0.010 19 0 "[ . 1 . 2]" 1
197 1 16 TRP H 1 16 TRP QB 3.100 . 3.100 3.149 2.880 3.249 0.149 14 0 "[ . 1 . 2]" 1
198 1 16 TRP H 1 16 TRP HB3 3.640 . 3.640 3.587 3.135 3.803 0.163 14 0 "[ . 1 . 2]" 1
199 1 16 TRP H 1 16 TRP HD1 4.070 . 4.070 4.001 3.135 4.241 0.171 9 0 "[ . 1 . 2]" 1
200 1 16 TRP H 1 16 TRP HE1 4.940 . 4.940 4.703 4.040 4.936 . 0 0 "[ . 1 . 2]" 1
201 1 16 TRP H 1 16 TRP HE3 3.750 . 3.750 3.144 2.735 3.556 . 0 0 "[ . 1 . 2]" 1
202 1 16 TRP H 1 16 TRP HZ2 5.210 . 5.210 5.229 4.909 5.392 0.182 16 0 "[ . 1 . 2]" 1
203 1 16 TRP H 1 17 CYS H 3.500 . 3.500 3.483 2.887 3.891 0.391 15 0 "[ . 1 . 2]" 1
204 1 16 TRP HA 1 16 TRP HB2 2.890 . 2.890 2.955 2.731 3.013 0.123 14 0 "[ . 1 . 2]" 1
205 1 16 TRP HA 1 16 TRP QB 2.400 . 2.400 2.205 2.135 2.270 . 0 0 "[ . 1 . 2]" 1
206 1 16 TRP HA 1 16 TRP HB3 2.890 . 2.890 2.276 2.199 2.347 . 0 0 "[ . 1 . 2]" 1
207 1 16 TRP HA 1 16 TRP HE3 2.800 . 2.800 2.627 2.297 3.594 0.794 15 1 "[ . 1 + 2]" 1
208 1 16 TRP HA 1 17 CYS H 3.520 . 3.520 2.571 2.282 3.367 . 0 0 "[ . 1 . 2]" 1
209 1 16 TRP QB 1 16 TRP HD1 3.140 . 3.140 2.512 2.477 2.637 . 0 0 "[ . 1 . 2]" 1
210 1 16 TRP HB2 1 16 TRP HD1 3.680 . 3.680 2.561 2.526 2.688 . 0 0 "[ . 1 . 2]" 1
211 1 16 TRP HB3 1 16 TRP HD1 3.680 . 3.680 3.639 3.556 3.819 0.139 15 0 "[ . 1 . 2]" 1
212 1 17 CYS H 1 17 CYS HA 2.610 . 2.610 2.891 2.863 2.929 0.319 15 0 "[ . 1 . 2]" 1
213 1 17 CYS H 1 17 CYS HB2 3.770 . 3.770 3.596 3.400 3.912 0.142 15 0 "[ . 1 . 2]" 1
214 1 17 CYS H 1 17 CYS QB 2.910 . 2.910 2.653 2.485 3.240 0.330 15 0 "[ . 1 . 2]" 1
215 1 17 CYS H 1 17 CYS HB3 3.770 . 3.770 2.745 2.534 3.457 . 0 0 "[ . 1 . 2]" 1
216 1 17 CYS H 1 18 ASP H 4.530 . 4.530 4.636 4.393 4.665 0.135 7 0 "[ . 1 . 2]" 1
217 1 17 CYS HA 1 17 CYS HB2 2.550 . 2.550 2.495 2.401 2.764 0.214 11 0 "[ . 1 . 2]" 1
218 1 17 CYS HA 1 17 CYS QB 2.090 . 2.090 2.169 2.141 2.181 0.091 13 0 "[ . 1 . 2]" 1
219 1 17 CYS HA 1 17 CYS HB3 2.550 . 2.550 2.397 2.230 2.475 . 0 0 "[ . 1 . 2]" 1
220 1 17 CYS HA 1 18 ASP H 2.660 . 2.660 2.367 2.300 2.558 . 0 0 "[ . 1 . 2]" 1
221 1 17 CYS QB 1 18 ASP H 2.390 . 2.390 2.444 2.189 2.547 0.157 20 0 "[ . 1 . 2]" 1
222 1 17 CYS HB2 1 18 ASP H 3.470 . 3.470 2.483 2.208 2.644 . 0 0 "[ . 1 . 2]" 1
223 1 17 CYS HB3 1 18 ASP H 3.470 . 3.470 3.705 3.209 3.850 0.380 13 0 "[ . 1 . 2]" 1
224 1 18 ASP H 1 18 ASP HA 2.680 . 2.680 2.762 2.381 2.937 0.257 4 0 "[ . 1 . 2]" 1
225 1 18 ASP H 1 18 ASP HB2 2.820 . 2.820 2.560 2.368 2.771 . 0 0 "[ . 1 . 2]" 1
226 1 18 ASP H 1 18 ASP QB 2.410 . 2.410 2.333 2.267 2.629 0.219 17 0 "[ . 1 . 2]" 1
227 1 18 ASP H 1 18 ASP HB3 2.820 . 2.820 2.736 2.542 3.297 0.477 3 0 "[ . 1 . 2]" 1
228 1 18 ASP HA 1 18 ASP HB2 2.360 . 2.360 2.512 2.469 2.541 0.181 11 0 "[ . 1 . 2]" 1
229 1 18 ASP HA 1 18 ASP HB3 2.850 . 2.850 3.055 3.048 3.058 0.208 1 0 "[ . 1 . 2]" 1
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