Structure of the globular isoform of the novel conotoxin PnID derived from Conus pennaceus
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS3:SG | 1:CYS12:SG |
2 | disulfide | sing | 1:CYS4:SG | 1:CYS9:SG |
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | SER | HA | H | 4.256 | 0.001 | 1 |
2 | 1 | 1 | SER | HB2 | H | 3.963 | 0.004 | 2 |
3 | 1 | 1 | SER | HB3 | H | 4.051 | 0.005 | 2 |
4 | 1 | 1 | SER | CA | C | 57.774 | 0.000 | 1 |
5 | 1 | 1 | SER | CB | C | 63.388 | 0.010 | 1 |
6 | 1 | 2 | THR | H | H | 8.930 | 0.003 | 1 |
7 | 1 | 2 | THR | HA | H | 4.581 | 0.001 | 1 |
8 | 1 | 2 | THR | HB | H | 4.066 | 0.003 | 1 |
9 | 1 | 2 | THR | HG21 | H | 1.187 | 0.003 | 1 |
10 | 1 | 2 | THR | HG22 | H | 1.187 | 0.003 | 1 |
11 | 1 | 2 | THR | HG23 | H | 1.187 | 0.003 | 1 |
12 | 1 | 2 | THR | CA | C | 62.527 | 0.000 | 1 |
13 | 1 | 2 | THR | CB | C | 70.560 | 0.000 | 1 |
14 | 1 | 2 | THR | CG2 | C | 22.546 | 0.000 | 1 |
15 | 1 | 3 | CYS | H | H | 9.249 | 0.008 | 1 |
16 | 1 | 3 | CYS | HA | H | 5.032 | 0.005 | 1 |
17 | 1 | 3 | CYS | HB2 | H | 3.064 | 0.003 | 2 |
18 | 1 | 3 | CYS | HB3 | H | 3.109 | 0.003 | 2 |
19 | 1 | 3 | CYS | CA | C | 58.621 | 0.000 | 1 |
20 | 1 | 3 | CYS | CB | C | 40.553 | 0.003 | 1 |
21 | 1 | 4 | CYS | H | H | 9.051 | 0.003 | 1 |
22 | 1 | 4 | CYS | HA | H | 5.097 | 0.005 | 1 |
23 | 1 | 4 | CYS | HB2 | H | 3.121 | 0.005 | 2 |
24 | 1 | 4 | CYS | HB3 | H | 3.221 | 0.002 | 2 |
25 | 1 | 4 | CYS | CA | C | 56.069 | 0.000 | 1 |
26 | 1 | 4 | CYS | CB | C | 45.323 | 0.005 | 1 |
27 | 1 | 5 | GLY | H | H | 8.492 | 0.003 | 1 |
28 | 1 | 5 | GLY | HA2 | H | 3.720 | 0.001 | 2 |
29 | 1 | 5 | GLY | HA3 | H | 4.333 | 0.004 | 2 |
30 | 1 | 5 | GLY | CA | C | 45.088 | 0.000 | 1 |
31 | 1 | 6 | TYR | HA | H | 4.594 | 0.008 | 1 |
32 | 1 | 6 | TYR | HB2 | H | 3.109 | 0.002 | 1 |
33 | 1 | 6 | TYR | HB3 | H | 3.109 | 0.002 | 1 |
34 | 1 | 6 | TYR | HD1 | H | 7.176 | 0.003 | 1 |
35 | 1 | 6 | TYR | HD2 | H | 7.176 | 0.003 | 1 |
36 | 1 | 6 | TYR | HE1 | H | 6.862 | 0.004 | 1 |
37 | 1 | 6 | TYR | HE2 | H | 6.862 | 0.004 | 1 |
38 | 1 | 6 | TYR | CA | C | 58.966 | 0.000 | 1 |
39 | 1 | 6 | TYR | CB | C | 38.408 | 0.000 | 1 |
40 | 1 | 6 | TYR | CD1 | C | 133.585 | 0.000 | 1 |
41 | 1 | 6 | TYR | CD2 | C | 133.585 | 0.000 | 1 |
42 | 1 | 6 | TYR | CE1 | C | 118.576 | 0.000 | 1 |
43 | 1 | 6 | TYR | CE2 | C | 118.576 | 0.000 | 1 |
44 | 1 | 7 | ARG | H | H | 8.603 | 0.002 | 1 |
45 | 1 | 7 | ARG | HA | H | 4.099 | 0.002 | 1 |
46 | 1 | 7 | ARG | HB2 | H | 1.818 | 0.010 | 1 |
47 | 1 | 7 | ARG | HB3 | H | 1.818 | 0.010 | 1 |
48 | 1 | 7 | ARG | HG2 | H | 1.424 | 0.006 | 1 |
49 | 1 | 7 | ARG | HG3 | H | 1.424 | 0.006 | 1 |
50 | 1 | 7 | ARG | HD2 | H | 3.148 | 0.004 | 1 |
51 | 1 | 7 | ARG | HD3 | H | 3.148 | 0.004 | 1 |
52 | 1 | 7 | ARG | HE | H | 7.226 | 0.003 | 1 |
53 | 1 | 7 | ARG | CA | C | 57.943 | 0.000 | 1 |
54 | 1 | 7 | ARG | CB | C | 30.710 | 0.000 | 1 |
55 | 1 | 7 | ARG | CG | C | 27.563 | 0.000 | 1 |
56 | 1 | 7 | ARG | CD | C | 43.462 | 0.000 | 1 |
57 | 1 | 8 | MET | H | H | 8.150 | 0.007 | 1 |
58 | 1 | 8 | MET | HA | H | 4.588 | 0.001 | 1 |
59 | 1 | 8 | MET | HB2 | H | 2.150 | 0.003 | 1 |
60 | 1 | 8 | MET | HB3 | H | 2.150 | 0.003 | 1 |
61 | 1 | 8 | MET | HG2 | H | 2.492 | 0.004 | 1 |
62 | 1 | 8 | MET | HG3 | H | 2.492 | 0.004 | 1 |
63 | 1 | 8 | MET | HE1 | H | 2.086 | 0.000 | 1 |
64 | 1 | 8 | MET | HE2 | H | 2.086 | 0.000 | 1 |
65 | 1 | 8 | MET | HE3 | H | 2.086 | 0.000 | 1 |
66 | 1 | 8 | MET | CB | C | 33.256 | 0.000 | 1 |
67 | 1 | 8 | MET | CG | C | 31.825 | 0.000 | 1 |
68 | 1 | 8 | MET | CE | C | 17.034 | 0.000 | 1 |
69 | 1 | 9 | CYS | H | H | 8.525 | 0.006 | 1 |
70 | 1 | 9 | CYS | HA | H | 5.041 | 0.003 | 1 |
71 | 1 | 9 | CYS | HB2 | H | 2.784 | 0.005 | 2 |
72 | 1 | 9 | CYS | HB3 | H | 3.048 | 0.003 | 2 |
73 | 1 | 9 | CYS | CA | C | 56.748 | 0.000 | 1 |
74 | 1 | 9 | CYS | CB | C | 47.143 | 0.031 | 1 |
75 | 1 | 10 | VAL | H | H | 8.594 | 0.004 | 1 |
76 | 1 | 10 | VAL | HA | H | 4.712 | 0.002 | 1 |
77 | 1 | 10 | VAL | HB | H | 2.239 | 0.002 | 1 |
78 | 1 | 10 | VAL | HG11 | H | 0.919 | 0.002 | 2 |
79 | 1 | 10 | VAL | HG12 | H | 0.919 | 0.002 | 2 |
80 | 1 | 10 | VAL | HG13 | H | 0.919 | 0.002 | 2 |
81 | 1 | 10 | VAL | HG21 | H | 0.981 | 0.002 | 2 |
82 | 1 | 10 | VAL | HG22 | H | 0.981 | 0.002 | 2 |
83 | 1 | 10 | VAL | HG23 | H | 0.981 | 0.002 | 2 |
84 | 1 | 10 | VAL | CA | C | 58.970 | 0.000 | 1 |
85 | 1 | 10 | VAL | CB | C | 33.361 | 0.000 | 1 |
86 | 1 | 10 | VAL | CG1 | C | 19.228 | 0.000 | 2 |
87 | 1 | 10 | VAL | CG2 | C | 22.002 | 0.000 | 2 |
88 | 1 | 11 | PRO | HA | H | 4.745 | 0.002 | 1 |
89 | 1 | 11 | PRO | HB2 | H | 1.864 | 0.004 | 2 |
90 | 1 | 11 | PRO | HB3 | H | 2.380 | 0.003 | 2 |
91 | 1 | 11 | PRO | HG2 | H | 1.994 | 0.003 | 2 |
92 | 1 | 11 | PRO | HG3 | H | 2.116 | 0.003 | 2 |
93 | 1 | 11 | PRO | HD2 | H | 3.668 | 0.004 | 2 |
94 | 1 | 11 | PRO | HD3 | H | 3.876 | 0.002 | 2 |
95 | 1 | 11 | PRO | CA | C | 63.315 | 0.000 | 1 |
96 | 1 | 11 | PRO | CB | C | 32.072 | 0.034 | 1 |
97 | 1 | 11 | PRO | CG | C | 28.173 | 0.018 | 1 |
98 | 1 | 11 | PRO | CD | C | 50.969 | 0.010 | 1 |
99 | 1 | 12 | CYS | H | H | 8.723 | 0.003 | 1 |
100 | 1 | 12 | CYS | HA | H | 4.612 | 0.004 | 1 |
101 | 1 | 12 | CYS | HB2 | H | 2.936 | 0.002 | 2 |
102 | 1 | 12 | CYS | HB3 | H | 3.244 | 0.005 | 2 |
103 | 1 | 12 | CYS | CA | C | 55.351 | 0.000 | 1 |
104 | 1 | 12 | CYS | CB | C | 42.258 | 0.031 | 1 |
105 | 1 | 13 | NH2 | HN1 | H | 7.353 | 0.001 | 1 |
106 | 1 | 13 | NH2 | HN2 | H | 7.888 | 0.002 | 1 |