NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374601 |
1eit   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1eit
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 236
_TA_constraint_stats_list.Viol_count 545
_TA_constraint_stats_list.Viol_total 6279.38
_TA_constraint_stats_list.Viol_max 14.48
_TA_constraint_stats_list.Viol_rms 1.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.27
_TA_constraint_stats_list.Viol_average_violations_only 1.15
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 GLU CA 1 1 GLU C 1 2 CYS N 1 2 CYS CA 170.00 -170.00 177.01 169.89 -176.89 0.11 5 0 "[ . 1]"
2 . 1 1 GLU O 1 1 GLU C 1 2 CYS N 1 2 CYS H 170.00 -170.00 179.14 177.28 175.27 0.31 3 0 "[ . 1]"
3 . 1 1 GLU CA 1 1 GLU C 1 2 CYS N 1 2 CYS H -10.00 10.00 -2.37 -7.77 -9.94 0.67 3 0 "[ . 1]"
4 . 1 1 GLU O 1 1 GLU C 1 2 CYS N 1 2 CYS CA -10.00 10.00 -1.49 -8.08 4.45 . . 0 "[ . 1]"
5 . 1 2 CYS CA 1 2 CYS C 1 3 VAL N 1 3 VAL CA 170.00 -170.00 169.86 -177.74 168.43 5.69 8 2 "[ . -+ 1]"
6 . 1 2 CYS O 1 2 CYS C 1 3 VAL N 1 3 VAL H 170.00 -170.00 -179.77 173.43 173.24 0.41 9 0 "[ . 1]"
7 . 1 2 CYS CA 1 2 CYS C 1 3 VAL N 1 3 VAL H -10.00 10.00 -2.27 -6.94 -10.30 0.92 1 0 "[ . 1]"
8 . 1 2 CYS O 1 2 CYS C 1 3 VAL N 1 3 VAL CA -10.00 10.00 -7.63 2.73 -9.68 0.99 1 0 "[ . 1]"
9 . 1 3 VAL CA 1 3 VAL C 1 4 PRO N 1 4 PRO CA 170.00 -170.00 170.33 170.09 170.00 0.39 3 0 "[ . 1]"
10 . 1 3 VAL O 1 3 VAL C 1 4 PRO N 1 4 PRO CD 170.00 -170.00 172.67 174.26 170.15 1.60 1 0 "[ . 1]"
11 . 1 3 VAL CA 1 3 VAL C 1 4 PRO N 1 4 PRO CD -10.00 10.00 -7.95 -7.39 -10.12 1.41 1 0 "[ . 1]"
12 . 1 3 VAL O 1 3 VAL C 1 4 PRO N 1 4 PRO CA -10.00 10.00 -9.05 -8.00 -9.25 0.47 1 0 "[ . 1]"
13 . 1 4 PRO CA 1 4 PRO C 1 5 GLU N 1 5 GLU CA 170.00 -170.00 -172.31 -169.53 176.10 1.71 2 0 "[ . 1]"
14 . 1 4 PRO O 1 4 PRO C 1 5 GLU N 1 5 GLU H 170.00 -170.00 -169.37 -169.95 -169.02 0.98 1 0 "[ . 1]"
15 . 1 4 PRO CA 1 4 PRO C 1 5 GLU N 1 5 GLU H -10.00 10.00 10.42 10.10 9.39 0.93 10 0 "[ . 1]"
16 . 1 4 PRO O 1 4 PRO C 1 5 GLU N 1 5 GLU CA -10.00 10.00 7.89 10.48 -2.37 1.10 2 0 "[ . 1]"
17 . 1 5 GLU CA 1 5 GLU C 1 6 ASN N 1 6 ASN CA 170.00 -170.00 -168.30 -169.85 -167.06 2.94 7 0 "[ . 1]"
18 . 1 5 GLU O 1 5 GLU C 1 6 ASN N 1 6 ASN H 170.00 -170.00 -173.67 -172.67 -179.00 0.13 3 0 "[ . 1]"
19 . 1 5 GLU CA 1 5 GLU C 1 6 ASN N 1 6 ASN H -10.00 10.00 8.76 9.35 4.88 1.31 3 0 "[ . 1]"
20 . 1 5 GLU O 1 5 GLU C 1 6 ASN N 1 6 ASN CA -10.00 10.00 9.27 8.18 10.13 0.13 3 0 "[ . 1]"
21 . 1 6 ASN CA 1 6 ASN C 1 7 GLY N 1 7 GLY CA 170.00 -170.00 167.69 167.79 167.58 3.05 10 0 "[ . 1]"
22 . 1 6 ASN O 1 6 ASN C 1 7 GLY N 1 7 GLY H 170.00 -170.00 179.67 177.67 -179.28 . . 0 "[ . 1]"
23 . 1 6 ASN CA 1 6 ASN C 1 7 GLY N 1 7 GLY H -10.00 10.00 -4.15 -7.44 -2.58 . . 0 "[ . 1]"
24 . 1 6 ASN O 1 6 ASN C 1 7 GLY N 1 7 GLY CA -10.00 10.00 -8.49 -7.77 -8.81 . . 0 "[ . 1]"
25 . 1 7 GLY CA 1 7 GLY C 1 8 HIS N 1 8 HIS CA 170.00 -170.00 -169.17 -169.17 -169.35 1.66 5 0 "[ . 1]"
26 . 1 7 GLY O 1 7 GLY C 1 8 HIS N 1 8 HIS H 170.00 -170.00 -170.23 -170.86 -169.84 0.16 10 0 "[ . 1]"
27 . 1 7 GLY CA 1 7 GLY C 1 8 HIS N 1 8 HIS H -10.00 10.00 10.30 10.33 10.29 0.41 9 0 "[ . 1]"
28 . 1 7 GLY O 1 7 GLY C 1 8 HIS N 1 8 HIS CA -10.00 10.00 10.31 10.31 10.24 0.52 5 0 "[ . 1]"
29 . 1 8 HIS CA 1 8 HIS C 1 9 CYS N 1 9 CYS CA 170.00 -170.00 -170.80 176.25 -167.48 2.52 10 0 "[ . 1]"
30 . 1 8 HIS O 1 8 HIS C 1 9 CYS N 1 9 CYS H 170.00 -170.00 -173.64 178.71 -170.97 . . 0 "[ . 1]"
31 . 1 8 HIS CA 1 8 HIS C 1 9 CYS N 1 9 CYS H -10.00 10.00 7.56 0.03 10.49 0.49 10 0 "[ . 1]"
32 . 1 8 HIS O 1 8 HIS C 1 9 CYS N 1 9 CYS CA -10.00 10.00 8.00 -2.39 10.41 0.41 10 0 "[ . 1]"
33 . 1 9 CYS CA 1 9 CYS C 1 10 ARG N 1 10 ARG CA 170.00 -170.00 -172.39 -170.39 -172.44 1.83 4 0 "[ . 1]"
34 . 1 9 CYS O 1 9 CYS C 1 10 ARG N 1 10 ARG H 170.00 -170.00 -174.84 -170.66 -173.80 0.17 3 0 "[ . 1]"
35 . 1 9 CYS CA 1 9 CYS C 1 10 ARG N 1 10 ARG H -10.00 10.00 8.05 3.34 10.35 0.35 6 0 "[ . 1]"
36 . 1 9 CYS O 1 9 CYS C 1 10 ARG N 1 10 ARG CA -10.00 10.00 4.70 8.28 4.81 0.66 4 0 "[ . 1]"
37 . 1 10 ARG CA 1 10 ARG C 1 11 ASP N 1 11 ASP CA 170.00 -170.00 176.07 169.17 -169.93 0.83 7 0 "[ . 1]"
38 . 1 10 ARG O 1 10 ARG C 1 11 ASP N 1 11 ASP H 170.00 -170.00 174.71 173.22 172.23 0.04 3 0 "[ . 1]"
39 . 1 10 ARG CA 1 10 ARG C 1 11 ASP N 1 11 ASP H -10.00 10.00 -4.73 -8.24 -9.49 0.61 7 0 "[ . 1]"
40 . 1 10 ARG O 1 10 ARG C 1 11 ASP N 1 11 ASP CA -10.00 10.00 -4.50 -10.21 6.88 0.21 9 0 "[ . 1]"
41 . 1 11 ASP CA 1 11 ASP C 1 12 TRP N 1 12 TRP CA 170.00 -170.00 -171.29 -168.27 -169.35 2.41 7 0 "[ . 1]"
42 . 1 11 ASP O 1 11 ASP C 1 12 TRP N 1 12 TRP H 170.00 -170.00 175.77 -174.20 -178.89 1.12 4 0 "[ . 1]"
43 . 1 11 ASP CA 1 11 ASP C 1 12 TRP N 1 12 TRP H -10.00 10.00 -3.02 6.08 1.04 0.10 4 0 "[ . 1]"
44 . 1 11 ASP O 1 11 ASP C 1 12 TRP N 1 12 TRP CA -10.00 10.00 7.50 10.31 10.19 0.31 2 0 "[ . 1]"
45 . 1 12 TRP CA 1 12 TRP C 1 13 TYR N 1 13 TYR CA 170.00 -170.00 -174.44 -168.90 -169.43 1.50 7 0 "[ . 1]"
46 . 1 12 TRP O 1 12 TRP C 1 13 TYR N 1 13 TYR H 170.00 -170.00 -177.67 -176.23 -179.39 . . 0 "[ . 1]"
47 . 1 12 TRP CA 1 12 TRP C 1 13 TYR N 1 13 TYR H -10.00 10.00 3.64 6.33 2.05 0.58 9 0 "[ . 1]"
48 . 1 12 TRP O 1 12 TRP C 1 13 TYR N 1 13 TYR CA -10.00 10.00 4.23 8.60 8.01 0.18 7 0 "[ . 1]"
49 . 1 13 TYR CA 1 13 TYR C 1 14 ASP N 1 14 ASP CA 170.00 -170.00 179.61 -169.92 -173.66 3.68 9 0 "[ . 1]"
50 . 1 13 TYR O 1 13 TYR C 1 14 ASP N 1 14 ASP H 170.00 -170.00 177.33 -174.20 -179.68 . . 0 "[ . 1]"
51 . 1 13 TYR CA 1 13 TYR C 1 14 ASP N 1 14 ASP H -10.00 10.00 -3.07 8.17 0.61 0.77 9 0 "[ . 1]"
52 . 1 13 TYR O 1 13 TYR C 1 14 ASP N 1 14 ASP CA -10.00 10.00 -0.01 7.71 5.75 0.18 9 0 "[ . 1]"
53 . 1 14 ASP CA 1 14 ASP C 1 15 GLU N 1 15 GLU CA 170.00 -170.00 -169.63 -172.46 -168.33 1.67 7 0 "[ . 1]"
54 . 1 14 ASP O 1 14 ASP C 1 15 GLU N 1 15 GLU H 170.00 -170.00 -179.88 -179.32 -179.64 . . 0 "[ . 1]"
55 . 1 14 ASP CA 1 14 ASP C 1 15 GLU N 1 15 GLU H -10.00 10.00 1.26 0.24 2.04 . . 0 "[ . 1]"
56 . 1 14 ASP O 1 14 ASP C 1 15 GLU N 1 15 GLU CA -10.00 10.00 9.23 7.98 10.01 0.01 1 0 "[ . 1]"
57 . 1 15 GLU CA 1 15 GLU C 1 16 CYS N 1 16 CYS CA 170.00 -170.00 172.21 171.33 170.04 0.73 1 0 "[ . 1]"
58 . 1 15 GLU O 1 15 GLU C 1 16 CYS N 1 16 CYS H 170.00 -170.00 174.16 177.22 173.54 . . 0 "[ . 1]"
59 . 1 15 GLU CA 1 15 GLU C 1 16 CYS N 1 16 CYS H -10.00 10.00 -8.38 -6.16 -10.00 0.14 3 0 "[ . 1]"
60 . 1 15 GLU O 1 15 GLU C 1 16 CYS N 1 16 CYS CA -10.00 10.00 -5.25 -5.09 -5.89 . . 0 "[ . 1]"
61 . 1 16 CYS CA 1 16 CYS C 1 17 CYS N 1 17 CYS CA 170.00 -170.00 -176.91 -170.77 -175.76 0.93 2 0 "[ . 1]"
62 . 1 16 CYS O 1 16 CYS C 1 17 CYS N 1 17 CYS H 170.00 -170.00 -178.92 173.24 -169.92 0.08 3 0 "[ . 1]"
63 . 1 16 CYS CA 1 16 CYS C 1 17 CYS N 1 17 CYS H -10.00 10.00 1.20 -7.22 8.29 . . 0 "[ . 1]"
64 . 1 16 CYS O 1 16 CYS C 1 17 CYS N 1 17 CYS CA -10.00 10.00 2.97 8.08 3.38 . . 0 "[ . 1]"
65 . 1 17 CYS CA 1 17 CYS C 1 18 GLU N 1 18 GLU CA 170.00 -170.00 169.92 173.10 170.13 1.94 5 0 "[ . 1]"
66 . 1 17 CYS O 1 17 CYS C 1 18 GLU N 1 18 GLU H 170.00 -170.00 -170.44 -177.52 -169.38 0.62 7 0 "[ . 1]"
67 . 1 17 CYS CA 1 17 CYS C 1 18 GLU N 1 18 GLU H -10.00 10.00 8.48 10.39 10.29 0.39 2 0 "[ . 1]"
68 . 1 17 CYS O 1 17 CYS C 1 18 GLU N 1 18 GLU CA -10.00 10.00 -9.01 -7.59 -9.42 0.15 7 0 "[ . 1]"
69 . 1 18 GLU CA 1 18 GLU C 1 19 GLY N 1 19 GLY CA 170.00 -170.00 -170.72 -168.82 -168.94 1.92 5 0 "[ . 1]"
70 . 1 18 GLU O 1 18 GLU C 1 19 GLY N 1 19 GLY H 170.00 -170.00 174.09 170.01 169.92 0.10 6 0 "[ . 1]"
71 . 1 18 GLU CA 1 18 GLU C 1 19 GLY N 1 19 GLY H -10.00 10.00 -3.42 -8.17 6.91 . . 0 "[ . 1]"
72 . 1 18 GLU O 1 18 GLU C 1 19 GLY N 1 19 GLY CA -10.00 10.00 6.78 8.47 8.07 . . 0 "[ . 1]"
73 . 1 19 GLY CA 1 19 GLY C 1 20 PHE N 1 20 PHE CA 170.00 -170.00 169.31 169.84 169.48 1.53 3 0 "[ . 1]"
74 . 1 19 GLY O 1 19 GLY C 1 20 PHE N 1 20 PHE H 170.00 -170.00 -171.83 -174.97 -169.83 0.17 3 0 "[ . 1]"
75 . 1 19 GLY CA 1 19 GLY C 1 20 PHE N 1 20 PHE H -10.00 10.00 7.57 4.70 9.64 . . 0 "[ . 1]"
76 . 1 19 GLY O 1 19 GLY C 1 20 PHE N 1 20 PHE CA -10.00 10.00 -10.09 -9.83 -10.07 0.29 3 0 "[ . 1]"
77 . 1 20 PHE CA 1 20 PHE C 1 21 TYR N 1 21 TYR CA 170.00 -170.00 175.94 168.31 -178.35 1.69 3 0 "[ . 1]"
78 . 1 20 PHE O 1 20 PHE C 1 21 TYR N 1 21 TYR H 170.00 -170.00 -169.34 -169.94 -169.06 0.94 5 0 "[ . 1]"
79 . 1 20 PHE CA 1 20 PHE C 1 21 TYR N 1 21 TYR H -10.00 10.00 9.64 8.45 10.08 0.08 4 0 "[ . 1]"
80 . 1 20 PHE O 1 20 PHE C 1 21 TYR N 1 21 TYR CA -10.00 10.00 -3.04 -10.07 2.27 0.07 3 0 "[ . 1]"
81 . 1 21 TYR CA 1 21 TYR C 1 22 CYS N 1 22 CYS CA 170.00 -170.00 -179.53 177.65 -175.88 . . 0 "[ . 1]"
82 . 1 21 TYR O 1 21 TYR C 1 22 CYS N 1 22 CYS H 170.00 -170.00 173.77 172.37 178.19 . . 0 "[ . 1]"
83 . 1 21 TYR CA 1 21 TYR C 1 22 CYS N 1 22 CYS H -10.00 10.00 -8.32 -10.17 -5.21 0.17 9 0 "[ . 1]"
84 . 1 21 TYR O 1 21 TYR C 1 22 CYS N 1 22 CYS CA -10.00 10.00 2.57 -1.63 4.76 . . 0 "[ . 1]"
85 . 1 22 CYS CA 1 22 CYS C 1 23 SER N 1 23 SER CA 170.00 -170.00 175.84 177.35 177.21 . . 0 "[ . 1]"
86 . 1 22 CYS O 1 22 CYS C 1 23 SER N 1 23 SER H 170.00 -170.00 175.01 175.58 175.09 . . 0 "[ . 1]"
87 . 1 22 CYS CA 1 22 CYS C 1 23 SER N 1 23 SER H -10.00 10.00 -5.08 -3.91 -4.89 . . 0 "[ . 1]"
88 . 1 22 CYS O 1 22 CYS C 1 23 SER N 1 23 SER CA -10.00 10.00 -4.07 -5.92 -2.52 . . 0 "[ . 1]"
89 . 1 23 SER CA 1 23 SER C 1 24 CYS N 1 24 CYS CA 170.00 -170.00 -172.11 -170.99 -172.06 0.49 7 0 "[ . 1]"
90 . 1 23 SER O 1 23 SER C 1 24 CYS N 1 24 CYS H 170.00 -170.00 -172.12 -169.95 -169.97 0.31 4 0 "[ . 1]"
91 . 1 23 SER CA 1 23 SER C 1 24 CYS N 1 24 CYS H -10.00 10.00 8.15 -0.50 10.41 0.41 7 0 "[ . 1]"
92 . 1 23 SER O 1 23 SER C 1 24 CYS N 1 24 CYS CA -10.00 10.00 7.62 8.27 7.68 0.04 8 0 "[ . 1]"
93 . 1 24 CYS CA 1 24 CYS C 1 25 ARG N 1 25 ARG CA 170.00 -170.00 -171.04 -171.79 -174.08 0.96 10 0 "[ . 1]"
94 . 1 24 CYS O 1 24 CYS C 1 25 ARG N 1 25 ARG H 170.00 -170.00 171.98 169.79 169.71 0.44 7 0 "[ . 1]"
95 . 1 24 CYS CA 1 24 CYS C 1 25 ARG N 1 25 ARG H -10.00 10.00 -7.11 -9.23 -9.85 0.03 7 0 "[ . 1]"
96 . 1 24 CYS O 1 24 CYS C 1 25 ARG N 1 25 ARG CA -10.00 10.00 8.05 7.77 5.55 . . 0 "[ . 1]"
97 . 1 25 ARG CA 1 25 ARG C 1 26 GLN N 1 26 GLN CA 170.00 -170.00 171.36 170.52 169.88 0.65 1 0 "[ . 1]"
98 . 1 25 ARG O 1 25 ARG C 1 26 GLN N 1 26 GLN H 170.00 -170.00 -177.71 -177.94 -178.19 . . 0 "[ . 1]"
99 . 1 25 ARG CA 1 25 ARG C 1 26 GLN N 1 26 GLN H -10.00 10.00 1.07 0.51 0.06 . . 0 "[ . 1]"
100 . 1 25 ARG O 1 25 ARG C 1 26 GLN N 1 26 GLN CA -10.00 10.00 -7.43 -8.46 -8.90 . . 0 "[ . 1]"
101 . 1 26 GLN CA 1 26 GLN C 1 27 PRO N 1 27 PRO CA 170.00 -170.00 -175.12 -172.20 -175.69 0.18 2 0 "[ . 1]"
102 . 1 26 GLN O 1 26 GLN C 1 27 PRO N 1 27 PRO CD 170.00 -170.00 176.34 176.14 175.64 . . 0 "[ . 1]"
103 . 1 26 GLN CA 1 26 GLN C 1 27 PRO N 1 27 PRO CD -10.00 10.00 -3.57 -3.30 -4.60 0.10 8 0 "[ . 1]"
104 . 1 26 GLN O 1 26 GLN C 1 27 PRO N 1 27 PRO CA -10.00 10.00 4.79 7.40 4.83 . . 0 "[ . 1]"
105 . 1 27 PRO CA 1 27 PRO C 1 28 PRO N 1 28 PRO CA -10.00 10.00 9.53 7.11 10.62 0.62 1 0 "[ . 1]"
106 . 1 27 PRO O 1 27 PRO C 1 28 PRO N 1 28 PRO CD -10.00 10.00 -2.02 -3.62 -0.09 . . 0 "[ . 1]"
107 . 1 27 PRO CA 1 27 PRO C 1 28 PRO N 1 28 PRO CD 170.00 -170.00 178.83 176.92 -179.45 . . 0 "[ . 1]"
108 . 1 27 PRO O 1 27 PRO C 1 28 PRO N 1 28 PRO CA 170.00 -170.00 -171.32 -173.56 -170.28 . . 0 "[ . 1]"
109 . 1 28 PRO CA 1 28 PRO C 1 29 LYS N 1 29 LYS CA 170.00 -170.00 178.43 170.72 -176.06 . . 0 "[ . 1]"
110 . 1 28 PRO O 1 28 PRO C 1 29 LYS N 1 29 LYS H 170.00 -170.00 -179.74 173.18 -175.30 . . 0 "[ . 1]"
111 . 1 28 PRO CA 1 28 PRO C 1 29 LYS N 1 29 LYS H -10.00 10.00 -1.53 -9.70 3.29 . . 0 "[ . 1]"
112 . 1 28 PRO O 1 28 PRO C 1 29 LYS N 1 29 LYS CA -10.00 10.00 0.23 4.99 4.25 . . 0 "[ . 1]"
113 . 1 29 LYS CA 1 29 LYS C 1 30 CYS N 1 30 CYS CA 170.00 -170.00 -176.23 -170.29 -171.42 0.67 4 0 "[ . 1]"
114 . 1 29 LYS O 1 29 LYS C 1 30 CYS N 1 30 CYS H 170.00 -170.00 179.67 179.29 179.94 . . 0 "[ . 1]"
115 . 1 29 LYS CA 1 29 LYS C 1 30 CYS N 1 30 CYS H -10.00 10.00 0.95 -1.59 2.39 . . 0 "[ . 1]"
116 . 1 29 LYS O 1 29 LYS C 1 30 CYS N 1 30 CYS CA -10.00 10.00 2.49 7.85 6.72 . . 0 "[ . 1]"
117 . 1 30 CYS CA 1 30 CYS C 1 31 ILE N 1 31 ILE CA 170.00 -170.00 168.06 168.83 168.22 2.85 8 0 "[ . 1]"
118 . 1 30 CYS O 1 30 CYS C 1 31 ILE N 1 31 ILE H 170.00 -170.00 -168.12 -167.81 -168.13 2.39 5 0 "[ . 1]"
119 . 1 30 CYS CA 1 30 CYS C 1 31 ILE N 1 31 ILE H -10.00 10.00 8.37 8.83 7.83 0.03 10 0 "[ . 1]"
120 . 1 30 CYS O 1 30 CYS C 1 31 ILE N 1 31 ILE CA -10.00 10.00 -8.43 -10.13 -5.32 0.13 3 0 "[ . 1]"
121 . 1 31 ILE CA 1 31 ILE C 1 32 CYS N 1 32 CYS CA 170.00 -170.00 167.23 167.07 166.93 3.50 9 0 "[ . 1]"
122 . 1 31 ILE O 1 31 ILE C 1 32 CYS N 1 32 CYS H 170.00 -170.00 -170.06 -176.93 -168.99 1.01 8 0 "[ . 1]"
123 . 1 31 ILE CA 1 31 ILE C 1 32 CYS N 1 32 CYS H -10.00 10.00 7.31 0.37 8.91 . . 0 "[ . 1]"
124 . 1 31 ILE O 1 31 ILE C 1 32 CYS N 1 32 CYS CA -10.00 10.00 -10.14 -9.97 -10.17 0.55 8 0 "[ . 1]"
125 . 1 32 CYS CA 1 32 CYS C 1 33 ARG N 1 33 ARG CA 170.00 -170.00 -168.08 -167.83 -168.42 3.07 10 0 "[ . 1]"
126 . 1 32 CYS O 1 32 CYS C 1 33 ARG N 1 33 ARG H 170.00 -170.00 -171.96 -176.65 -170.38 . . 0 "[ . 1]"
127 . 1 32 CYS CA 1 32 CYS C 1 33 ARG N 1 33 ARG H -10.00 10.00 9.37 10.25 10.10 0.59 5 0 "[ . 1]"
128 . 1 32 CYS O 1 32 CYS C 1 33 ARG N 1 33 ARG CA -10.00 10.00 10.59 10.35 10.73 0.73 4 0 "[ . 1]"
129 . 1 33 ARG CA 1 33 ARG C 1 34 ASN N 1 34 ASN CA 170.00 -170.00 -172.80 -173.57 -174.80 0.59 6 0 "[ . 1]"
130 . 1 33 ARG O 1 33 ARG C 1 34 ASN N 1 34 ASN H 170.00 -170.00 -178.90 -178.63 -178.79 . . 0 "[ . 1]"
131 . 1 33 ARG CA 1 33 ARG C 1 34 ASN N 1 34 ASN H -10.00 10.00 -0.50 -0.77 -0.93 . . 0 "[ . 1]"
132 . 1 33 ARG O 1 33 ARG C 1 34 ASN N 1 34 ASN CA -10.00 10.00 8.80 9.95 8.58 0.22 6 0 "[ . 1]"
133 . 1 34 ASN CA 1 34 ASN C 1 35 ASN N 1 35 ASN CA 170.00 -170.00 174.12 174.32 171.74 0.24 8 0 "[ . 1]"
134 . 1 34 ASN O 1 34 ASN C 1 35 ASN N 1 35 ASN H 170.00 -170.00 179.81 -179.66 179.82 . . 0 "[ . 1]"
135 . 1 34 ASN CA 1 34 ASN C 1 35 ASN N 1 35 ASN H -10.00 10.00 -2.24 -0.87 -1.85 . . 0 "[ . 1]"
136 . 1 34 ASN O 1 34 ASN C 1 35 ASN N 1 35 ASN CA -10.00 10.00 -3.82 0.13 -2.28 . . 0 "[ . 1]"
137 . 1 35 ASN CA 1 35 ASN C 1 36 ASN N 1 36 ASN CA 170.00 -170.00 -179.17 175.17 -172.75 . . 0 "[ . 1]"
138 . 1 35 ASN O 1 35 ASN C 1 36 ASN N 1 36 ASN H 170.00 -170.00 -179.27 179.95 179.69 . . 0 "[ . 1]"
139 . 1 35 ASN CA 1 35 ASN C 1 36 ASN N 1 36 ASN H -10.00 10.00 0.91 -2.34 9.34 . . 0 "[ . 1]"
140 . 1 35 ASN O 1 35 ASN C 1 36 ASN N 1 36 ASN CA -10.00 10.00 0.65 -4.02 5.01 . . 0 "[ . 1]"
141 . 1 5 GLU C 1 6 ASN N 1 6 ASN CA 1 6 ASN C 10.00 90.00 56.55 46.11 63.53 . . 0 "[ . 1]"
142 . 1 10 ARG C 1 11 ASP N 1 11 ASP CA 1 11 ASP C -90.00 -10.00 -83.52 -91.03 -65.50 1.03 7 0 "[ . 1]"
143 . 1 10 ARG C 1 11 ASP N 1 11 ASP CA 1 11 ASP HA 30.00 110.00 36.06 29.06 55.20 0.94 9 0 "[ . 1]"
144 . 1 10 ARG C 1 11 ASP N 1 11 ASP CA 1 11 ASP CB 150.00 -130.00 154.84 148.29 173.81 1.71 9 0 "[ . 1]"
145 . 1 11 ASP H 1 11 ASP N 1 11 ASP CA 1 11 ASP C 90.00 170.00 97.27 88.74 117.51 1.26 7 0 "[ . 1]"
146 . 1 11 ASP H 1 11 ASP N 1 11 ASP CA 1 11 ASP HA -150.00 -70.00 -143.14 -151.84 -123.23 1.84 2 0 "[ . 1]"
147 . 1 11 ASP H 1 11 ASP N 1 11 ASP CA 1 11 ASP CB -30.00 50.00 -24.35 -32.60 -5.62 2.60 2 0 "[ . 1]"
148 . 1 14 ASP C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -90.00 -10.00 -79.51 -84.28 -88.38 . . 0 "[ . 1]"
149 . 1 14 ASP C 1 15 GLU N 1 15 GLU CA 1 15 GLU HA 30.00 110.00 40.65 46.74 39.29 . . 0 "[ . 1]"
150 . 1 14 ASP C 1 15 GLU N 1 15 GLU CA 1 15 GLU CB 150.00 -130.00 158.59 165.70 157.47 1.36 10 0 "[ . 1]"
151 . 1 15 GLU H 1 15 GLU N 1 15 GLU CA 1 15 GLU C 90.00 170.00 110.22 105.99 102.07 . . 0 "[ . 1]"
152 . 1 15 GLU H 1 15 GLU N 1 15 GLU CA 1 15 GLU HA -150.00 -70.00 -129.62 -131.03 -134.11 . . 0 "[ . 1]"
153 . 1 15 GLU H 1 15 GLU N 1 15 GLU CA 1 15 GLU CB -30.00 50.00 -11.68 -13.48 -16.43 . . 0 "[ . 1]"
154 . 1 16 CYS C 1 17 CYS N 1 17 CYS CA 1 17 CYS C -90.00 -10.00 -56.77 -60.16 -60.69 . . 0 "[ . 1]"
155 . 1 16 CYS C 1 17 CYS N 1 17 CYS CA 1 17 CYS HA 30.00 110.00 65.48 61.17 60.30 . . 0 "[ . 1]"
156 . 1 16 CYS C 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 150.00 -130.00 -176.55 179.18 177.80 . . 0 "[ . 1]"
157 . 1 17 CYS H 1 17 CYS N 1 17 CYS CA 1 17 CYS C 90.00 170.00 125.30 125.32 115.82 . . 0 "[ . 1]"
158 . 1 17 CYS H 1 17 CYS N 1 17 CYS CA 1 17 CYS HA -150.00 -70.00 -112.45 -113.22 -123.19 . . 0 "[ . 1]"
159 . 1 17 CYS H 1 17 CYS N 1 17 CYS CA 1 17 CYS CB -30.00 50.00 5.53 6.02 -5.69 . . 0 "[ . 1]"
160 . 1 33 ARG C 1 34 ASN N 1 34 ASN CA 1 34 ASN C -90.00 -10.00 -69.90 -79.11 -57.28 . . 0 "[ . 1]"
161 . 1 33 ARG C 1 34 ASN N 1 34 ASN CA 1 34 ASN HA 30.00 110.00 50.20 40.93 62.48 . . 0 "[ . 1]"
162 . 1 33 ARG C 1 34 ASN N 1 34 ASN CA 1 34 ASN CB 150.00 -130.00 168.47 158.97 -179.25 . . 0 "[ . 1]"
163 . 1 34 ASN H 1 34 ASN N 1 34 ASN CA 1 34 ASN C 90.00 170.00 118.31 109.51 132.54 . . 0 "[ . 1]"
164 . 1 34 ASN H 1 34 ASN N 1 34 ASN CA 1 34 ASN HA -150.00 -70.00 -121.59 -130.56 -107.70 . . 0 "[ . 1]"
165 . 1 34 ASN H 1 34 ASN N 1 34 ASN CA 1 34 ASN CB -30.00 50.00 -3.31 -12.53 10.57 . . 0 "[ . 1]"
166 . 1 4 PRO C 1 5 GLU N 1 5 GLU CA 1 5 GLU C -90.00 -10.00 -66.67 -56.16 -58.08 . . 0 "[ . 1]"
167 . 1 4 PRO C 1 5 GLU N 1 5 GLU CA 1 5 GLU HA 30.00 110.00 55.54 43.73 65.29 . . 0 "[ . 1]"
168 . 1 4 PRO C 1 5 GLU N 1 5 GLU CA 1 5 GLU CB 150.00 -130.00 169.68 -177.89 177.76 . . 0 "[ . 1]"
169 . 1 5 GLU H 1 5 GLU N 1 5 GLU CA 1 5 GLU C 90.00 170.00 110.43 117.23 107.65 . . 0 "[ . 1]"
170 . 1 5 GLU H 1 5 GLU N 1 5 GLU CA 1 5 GLU HA -150.00 -70.00 -127.36 -121.60 -129.23 . . 0 "[ . 1]"
171 . 1 5 GLU H 1 5 GLU N 1 5 GLU CA 1 5 GLU CB -30.00 50.00 -13.24 -4.62 -17.27 . . 0 "[ . 1]"
172 . 1 8 HIS C 1 9 CYS N 1 9 CYS CA 1 9 CYS C -175.00 -75.00 -121.48 -132.12 -109.02 . . 0 "[ . 1]"
173 . 1 8 HIS C 1 9 CYS N 1 9 CYS CA 1 9 CYS HA -55.00 45.00 -2.01 -12.87 12.16 . . 0 "[ . 1]"
174 . 1 8 HIS C 1 9 CYS N 1 9 CYS CA 1 9 CYS CB 65.00 165.00 114.18 103.59 126.27 . . 0 "[ . 1]"
175 . 1 9 CYS H 1 9 CYS N 1 9 CYS CA 1 9 CYS C 5.00 105.00 60.14 52.81 73.02 . . 0 "[ . 1]"
176 . 1 9 CYS H 1 9 CYS N 1 9 CYS CA 1 9 CYS HA 125.00 -135.00 179.61 171.38 -165.80 . . 0 "[ . 1]"
177 . 1 9 CYS H 1 9 CYS N 1 9 CYS CA 1 9 CYS CB -115.00 -15.00 -64.19 -71.51 -51.69 . . 0 "[ . 1]"
178 . 1 19 GLY C 1 20 PHE N 1 20 PHE CA 1 20 PHE C -175.00 -75.00 -127.82 -122.36 -128.35 . . 0 "[ . 1]"
179 . 1 19 GLY C 1 20 PHE N 1 20 PHE CA 1 20 PHE HA -55.00 45.00 -7.26 -1.72 -7.44 . . 0 "[ . 1]"
180 . 1 19 GLY C 1 20 PHE N 1 20 PHE CA 1 20 PHE CB 65.00 165.00 113.46 118.58 113.08 . . 0 "[ . 1]"
181 . 1 20 PHE H 1 20 PHE N 1 20 PHE CA 1 20 PHE C 5.00 105.00 32.59 41.66 30.90 . . 0 "[ . 1]"
182 . 1 20 PHE H 1 20 PHE N 1 20 PHE CA 1 20 PHE HA 125.00 -135.00 153.15 162.30 151.52 . . 0 "[ . 1]"
183 . 1 20 PHE H 1 20 PHE N 1 20 PHE CA 1 20 PHE CB -115.00 -15.00 -86.13 -77.40 -87.77 . . 0 "[ . 1]"
184 . 1 20 PHE C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -175.00 -75.00 -87.95 -95.36 -80.49 . . 0 "[ . 1]"
185 . 1 20 PHE C 1 21 TYR N 1 21 TYR CA 1 21 TYR HA -55.00 45.00 31.39 23.52 38.83 . . 0 "[ . 1]"
186 . 1 20 PHE C 1 21 TYR N 1 21 TYR CA 1 21 TYR CB 65.00 165.00 149.74 142.07 157.29 . . 0 "[ . 1]"
187 . 1 21 TYR H 1 21 TYR N 1 21 TYR CA 1 21 TYR C 5.00 105.00 76.36 62.76 89.84 . . 0 "[ . 1]"
188 . 1 21 TYR H 1 21 TYR N 1 21 TYR CA 1 21 TYR HA 125.00 -135.00 -164.29 -178.46 -150.83 . . 0 "[ . 1]"
189 . 1 21 TYR H 1 21 TYR N 1 21 TYR CA 1 21 TYR CB -115.00 -15.00 -45.94 -59.91 -32.37 . . 0 "[ . 1]"
190 . 1 22 CYS C 1 23 SER N 1 23 SER CA 1 23 SER C -175.00 -75.00 -77.52 -76.56 -78.28 0.24 5 0 "[ . 1]"
191 . 1 22 CYS C 1 23 SER N 1 23 SER CA 1 23 SER HA -55.00 45.00 44.11 42.93 42.21 0.86 5 0 "[ . 1]"
192 . 1 22 CYS C 1 23 SER N 1 23 SER CA 1 23 SER CB 65.00 165.00 162.69 163.31 162.13 0.23 5 0 "[ . 1]"
193 . 1 23 SER H 1 23 SER N 1 23 SER CA 1 23 SER C 5.00 105.00 103.51 104.22 103.48 0.21 5 0 "[ . 1]"
194 . 1 23 SER H 1 23 SER N 1 23 SER CA 1 23 SER HA 125.00 -135.00 -134.87 -134.60 -134.80 0.83 5 0 "[ . 1]"
195 . 1 23 SER H 1 23 SER N 1 23 SER CA 1 23 SER CB -115.00 -15.00 -16.28 -15.63 -15.91 0.20 5 0 "[ . 1]"
196 . 1 23 SER C 1 24 CYS N 1 24 CYS CA 1 24 CYS C -175.00 -75.00 -106.62 -106.66 -107.49 . . 0 "[ . 1]"
197 . 1 23 SER C 1 24 CYS N 1 24 CYS CA 1 24 CYS HA -55.00 45.00 14.19 14.05 13.24 . . 0 "[ . 1]"
198 . 1 23 SER C 1 24 CYS N 1 24 CYS CA 1 24 CYS CB 65.00 165.00 129.52 128.75 127.99 . . 0 "[ . 1]"
199 . 1 24 CYS H 1 24 CYS N 1 24 CYS CA 1 24 CYS C 5.00 105.00 73.10 70.27 68.83 . . 0 "[ . 1]"
200 . 1 24 CYS H 1 24 CYS N 1 24 CYS CA 1 24 CYS HA 125.00 -135.00 -166.09 -168.53 -170.12 . . 0 "[ . 1]"
201 . 1 24 CYS H 1 24 CYS N 1 24 CYS CA 1 24 CYS CB -115.00 -15.00 -50.75 -53.14 -54.46 . . 0 "[ . 1]"
202 . 1 25 ARG C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -175.00 -75.00 -131.31 -134.72 -142.44 . . 0 "[ . 1]"
203 . 1 25 ARG C 1 26 GLN N 1 26 GLN CA 1 26 GLN HA -55.00 45.00 -12.21 -16.19 -22.60 . . 0 "[ . 1]"
204 . 1 25 ARG C 1 26 GLN N 1 26 GLN CA 1 26 GLN CB 65.00 165.00 106.44 102.31 96.07 . . 0 "[ . 1]"
205 . 1 26 GLN H 1 26 GLN N 1 26 GLN CA 1 26 GLN C 5.00 105.00 37.92 32.83 24.21 . . 0 "[ . 1]"
206 . 1 26 GLN H 1 26 GLN N 1 26 GLN CA 1 26 GLN HA 125.00 -135.00 157.00 151.36 142.94 . . 0 "[ . 1]"
207 . 1 26 GLN H 1 26 GLN N 1 26 GLN CA 1 26 GLN CB -115.00 -15.00 -84.34 -86.49 -90.15 . . 0 "[ . 1]"
208 . 1 29 LYS C 1 30 CYS N 1 30 CYS CA 1 30 CYS C -175.00 -75.00 -152.54 -149.40 -152.31 . . 0 "[ . 1]"
209 . 1 29 LYS C 1 30 CYS N 1 30 CYS CA 1 30 CYS C -175.00 -75.00 -152.54 -149.40 -152.31 . . 0 "[ . 1]"
210 . 1 29 LYS C 1 30 CYS N 1 30 CYS CA 1 30 CYS HA -55.00 45.00 -31.66 -28.95 -31.23 . . 0 "[ . 1]"
211 . 1 29 LYS C 1 30 CYS N 1 30 CYS CA 1 30 CYS CB 65.00 165.00 90.71 93.44 90.63 . . 0 "[ . 1]"
212 . 1 30 CYS H 1 30 CYS N 1 30 CYS CA 1 30 CYS C 5.00 105.00 30.72 41.26 36.68 . . 0 "[ . 1]"
213 . 1 30 CYS H 1 30 CYS N 1 30 CYS CA 1 30 CYS HA 125.00 -135.00 151.57 155.82 149.85 . . 0 "[ . 1]"
214 . 1 30 CYS H 1 30 CYS N 1 30 CYS CA 1 30 CYS CB -115.00 -15.00 -86.04 -75.75 -80.37 . . 0 "[ . 1]"
215 . 1 30 CYS C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -175.00 -75.00 -149.03 -139.49 -145.58 . . 0 "[ . 1]"
216 . 1 30 CYS C 1 31 ILE N 1 31 ILE CA 1 31 ILE HA -55.00 45.00 -30.06 -20.39 -27.28 . . 0 "[ . 1]"
217 . 1 30 CYS C 1 31 ILE N 1 31 ILE CA 1 31 ILE CB 65.00 165.00 93.31 102.38 96.44 . . 0 "[ . 1]"
218 . 1 31 ILE H 1 31 ILE N 1 31 ILE CA 1 31 ILE C 5.00 105.00 6.47 15.07 7.39 0.42 9 0 "[ . 1]"
219 . 1 31 ILE H 1 31 ILE N 1 31 ILE CA 1 31 ILE HA 125.00 -135.00 125.43 134.17 125.70 1.21 8 0 "[ . 1]"
220 . 1 31 ILE H 1 31 ILE N 1 31 ILE CA 1 31 ILE CB -115.00 -15.00 -111.20 -103.06 -110.59 . . 0 "[ . 1]"
221 . 1 32 CYS C 1 33 ARG N 1 33 ARG CA 1 33 ARG C -175.00 -75.00 -143.98 -151.57 -135.50 . . 0 "[ . 1]"
222 . 1 32 CYS C 1 33 ARG N 1 33 ARG CA 1 33 ARG HA -55.00 45.00 -24.16 -32.00 -15.76 . . 0 "[ . 1]"
223 . 1 32 CYS C 1 33 ARG N 1 33 ARG CA 1 33 ARG CB 65.00 165.00 92.86 85.38 100.99 . . 0 "[ . 1]"
224 . 1 33 ARG H 1 33 ARG N 1 33 ARG CA 1 33 ARG C 5.00 105.00 39.14 30.33 51.39 . . 0 "[ . 1]"
225 . 1 33 ARG H 1 33 ARG N 1 33 ARG CA 1 33 ARG HA 125.00 -135.00 158.96 149.78 171.96 . . 0 "[ . 1]"
226 . 1 33 ARG H 1 33 ARG N 1 33 ARG CA 1 33 ARG CB -115.00 -15.00 -84.01 -92.67 -71.72 . . 0 "[ . 1]"
227 . 1 3 VAL HA 1 3 VAL CA 1 3 VAL CB 1 3 VAL HB 140.00 -140.00 -176.79 179.44 -174.18 . . 0 "[ . 1]"
228 . 1 9 CYS N 1 9 CYS CA 1 9 CYS CB 1 9 CYS SG 40.00 80.00 69.75 56.32 84.04 4.04 3 0 "[ . 1]"
229 . 1 23 SER N 1 23 SER CA 1 23 SER CB 1 23 SER OG 160.00 -160.00 -176.60 -177.88 -178.04 . . 0 "[ . 1]"
230 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG -80.00 -40.00 -82.90 -66.35 -81.45 12.13 3 4 "[- + . ** 1]"
231 . 1 32 CYS N 1 32 CYS CA 1 32 CYS CB 1 32 CYS SG -80.00 -40.00 -70.25 -58.43 -73.25 0.26 9 0 "[ . 1]"
232 . 1 22 CYS N 1 22 CYS CA 1 22 CYS CB 1 22 CYS SG 160.00 -160.00 -176.29 175.84 -159.80 0.20 5 0 "[ . 1]"
233 . 1 30 CYS N 1 30 CYS CA 1 30 CYS CB 1 30 CYS SG 160.00 -160.00 -154.49 -153.07 -154.27 7.92 10 4 "[ * . *-+]"
234 . 1 33 ARG N 1 33 ARG CA 1 33 ARG CB 1 33 ARG CG 160.00 -160.00 172.75 164.35 159.53 0.47 1 0 "[ . 1]"
235 . 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG 160.00 -40.00 144.43 145.52 -27.81 14.48 6 10 [****-+****]
236 . 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 160.00 -40.00 -140.90 -67.29 -163.16 . . 0 "[ . 1]"
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