JzTx-34 toxin peptide W25A mutant
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS2:SG | 1:CYS16:SG |
2 | disulfide | sing | 1:CYS9:SG | 1:CYS21:SG |
3 | disulfide | sing | 1:CYS15:SG | 1:CYS29:SG |
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | ALA | HA | H | 4.175 | 0.000 | 1 |
2 | 1 | 1 | ALA | HB1 | H | 1.576 | 0.000 | 1 |
3 | 1 | 1 | ALA | HB2 | H | 1.576 | 0.000 | 1 |
4 | 1 | 1 | ALA | HB3 | H | 1.576 | 0.000 | 1 |
5 | 1 | 2 | CYS | H | H | 8.610 | 0.000 | 1 |
6 | 1 | 2 | CYS | HA | H | 4.680 | 0.000 | 1 |
7 | 1 | 2 | CYS | HB2 | H | 3.146 | 0.000 | 1 |
8 | 1 | 2 | CYS | HB3 | H | 2.826 | 0.000 | 1 |
9 | 1 | 2 | CYS | N | N | 117.538 | 0.000 | 1 |
10 | 1 | 3 | ARG | H | H | 9.245 | 0.000 | 1 |
11 | 1 | 3 | ARG | HA | H | 4.463 | 0.000 | 1 |
12 | 1 | 3 | ARG | HB2 | H | 1.975 | 0.000 | 1 |
13 | 1 | 3 | ARG | HB3 | H | 1.675 | 0.000 | 1 |
14 | 1 | 3 | ARG | HG2 | H | 2.059 | 0.000 | 1 |
15 | 1 | 3 | ARG | HG3 | H | 1.797 | 0.000 | 1 |
16 | 1 | 3 | ARG | HD2 | H | 3.270 | 0.000 | 1 |
17 | 1 | 3 | ARG | HD3 | H | 3.270 | 0.000 | 1 |
18 | 1 | 3 | ARG | HE | H | 7.257 | 0.000 | 1 |
19 | 1 | 3 | ARG | N | N | 121.771 | 0.000 | 1 |
20 | 1 | 4 | GLU | H | H | 8.323 | 0.000 | 1 |
21 | 1 | 4 | GLU | HA | H | 4.087 | 0.000 | 1 |
22 | 1 | 4 | GLU | HB2 | H | 2.337 | 0.000 | 1 |
23 | 1 | 4 | GLU | HB3 | H | 1.897 | 0.000 | 1 |
24 | 1 | 4 | GLU | HG2 | H | 2.464 | 0.000 | 1 |
25 | 1 | 4 | GLU | HG3 | H | 2.337 | 0.000 | 1 |
26 | 1 | 4 | GLU | N | N | 121.366 | 0.000 | 1 |
27 | 1 | 5 | TRP | H | H | 8.106 | 0.000 | 1 |
28 | 1 | 5 | TRP | HA | H | 3.542 | 0.000 | 1 |
29 | 1 | 5 | TRP | HB2 | H | 2.559 | 0.000 | 1 |
30 | 1 | 5 | TRP | HB3 | H | 3.054 | 0.000 | 1 |
31 | 1 | 5 | TRP | HD1 | H | 6.420 | 0.000 | 1 |
32 | 1 | 5 | TRP | HE1 | H | 10.406 | 0.000 | 1 |
33 | 1 | 5 | TRP | HE3 | H | 7.537 | 0.000 | 1 |
34 | 1 | 5 | TRP | HZ2 | H | 7.604 | 0.000 | 1 |
35 | 1 | 5 | TRP | HZ3 | H | 7.197 | 0.000 | 1 |
36 | 1 | 5 | TRP | HH2 | H | 7.312 | 0.000 | 1 |
37 | 1 | 5 | TRP | N | N | 119.914 | 0.000 | 1 |
38 | 1 | 6 | LEU | H | H | 8.450 | 0.000 | 1 |
39 | 1 | 6 | LEU | HA | H | 2.999 | 0.000 | 1 |
40 | 1 | 6 | LEU | HB2 | H | 0.923 | 0.000 | 1 |
41 | 1 | 6 | LEU | HB3 | H | 1.489 | 0.000 | 1 |
42 | 1 | 6 | LEU | HG | H | -0.116 | 0.000 | 1 |
43 | 1 | 6 | LEU | HD11 | H | -0.116 | 0.000 | 1 |
44 | 1 | 6 | LEU | HD12 | H | -0.116 | 0.000 | 1 |
45 | 1 | 6 | LEU | HD13 | H | -0.116 | 0.000 | 1 |
46 | 1 | 6 | LEU | HD21 | H | -0.527 | 0.000 | 1 |
47 | 1 | 6 | LEU | HD22 | H | -0.527 | 0.000 | 1 |
48 | 1 | 6 | LEU | HD23 | H | -0.527 | 0.000 | 1 |
49 | 1 | 6 | LEU | N | N | 121.647 | 0.000 | 1 |
50 | 1 | 7 | GLY | H | H | 9.025 | 0.000 | 1 |
51 | 1 | 7 | GLY | HA2 | H | 4.049 | 0.000 | 1 |
52 | 1 | 7 | GLY | HA3 | H | 3.437 | 0.000 | 1 |
53 | 1 | 7 | GLY | N | N | 110.162 | 0.000 | 1 |
54 | 1 | 8 | GLY | H | H | 8.619 | 0.000 | 1 |
55 | 1 | 8 | GLY | HA2 | H | 3.790 | 0.000 | 1 |
56 | 1 | 8 | GLY | HA3 | H | 4.286 | 0.000 | 1 |
57 | 1 | 8 | GLY | N | N | 109.572 | 0.000 | 1 |
58 | 1 | 9 | CYS | H | H | 7.571 | 0.000 | 1 |
59 | 1 | 9 | CYS | HA | H | 4.950 | 0.000 | 1 |
60 | 1 | 9 | CYS | HB2 | H | 3.238 | 0.000 | 1 |
61 | 1 | 9 | CYS | HB3 | H | 3.238 | 0.000 | 1 |
62 | 1 | 9 | CYS | N | N | 114.623 | 0.000 | 1 |
63 | 1 | 10 | SER | H | H | 9.596 | 0.000 | 1 |
64 | 1 | 10 | SER | HA | H | 4.577 | 0.000 | 1 |
65 | 1 | 10 | SER | HB2 | H | 3.827 | 0.000 | 1 |
66 | 1 | 10 | SER | HB3 | H | 3.784 | 0.000 | 1 |
67 | 1 | 10 | SER | N | N | 112.714 | 0.000 | 1 |
68 | 1 | 11 | LYS | H | H | 7.994 | 0.000 | 1 |
69 | 1 | 11 | LYS | HA | H | 4.658 | 0.000 | 1 |
70 | 1 | 11 | LYS | HB2 | H | 1.979 | 0.000 | 1 |
71 | 1 | 11 | LYS | HB3 | H | 1.861 | 0.000 | 1 |
72 | 1 | 11 | LYS | HG2 | H | 1.037 | 0.000 | 1 |
73 | 1 | 11 | LYS | HG3 | H | 1.452 | 0.000 | 1 |
74 | 1 | 11 | LYS | HD2 | H | 1.682 | 0.000 | 1 |
75 | 1 | 11 | LYS | HD3 | H | 1.592 | 0.000 | 1 |
76 | 1 | 11 | LYS | HE2 | H | 2.974 | 0.000 | 1 |
77 | 1 | 11 | LYS | HE3 | H | 2.849 | 0.000 | 1 |
78 | 1 | 11 | LYS | N | N | 119.321 | 0.000 | 1 |
79 | 1 | 12 | ASP | H | H | 9.014 | 0.000 | 1 |
80 | 1 | 12 | ASP | HA | H | 4.138 | 0.000 | 1 |
81 | 1 | 12 | ASP | HB2 | H | 2.925 | 0.000 | 1 |
82 | 1 | 12 | ASP | HB3 | H | 2.632 | 0.000 | 1 |
83 | 1 | 12 | ASP | N | N | 124.044 | 0.000 | 1 |
84 | 1 | 13 | ALA | H | H | 8.310 | 0.000 | 1 |
85 | 1 | 13 | ALA | HA | H | 4.231 | 0.000 | 1 |
86 | 1 | 13 | ALA | HB1 | H | 1.379 | 0.000 | 1 |
87 | 1 | 13 | ALA | HB2 | H | 1.379 | 0.000 | 1 |
88 | 1 | 13 | ALA | HB3 | H | 1.379 | 0.000 | 1 |
89 | 1 | 13 | ALA | N | N | 117.805 | 0.000 | 1 |
90 | 1 | 14 | ASP | H | H | 8.020 | 0.000 | 1 |
91 | 1 | 14 | ASP | HA | H | 5.076 | 0.000 | 1 |
92 | 1 | 14 | ASP | HB2 | H | 2.803 | 0.000 | 1 |
93 | 1 | 14 | ASP | HB3 | H | 3.184 | 0.000 | 1 |
94 | 1 | 14 | ASP | N | N | 117.834 | 0.000 | 1 |
95 | 1 | 15 | CYS | H | H | 7.681 | 0.000 | 1 |
96 | 1 | 15 | CYS | HA | H | 4.454 | 0.000 | 1 |
97 | 1 | 15 | CYS | HB2 | H | 2.838 | 0.000 | 1 |
98 | 1 | 15 | CYS | HB3 | H | 3.016 | 0.000 | 1 |
99 | 1 | 15 | CYS | N | N | 116.108 | 0.000 | 1 |
100 | 1 | 16 | CYS | H | H | 9.024 | 0.000 | 1 |
101 | 1 | 16 | CYS | HA | H | 4.647 | 0.000 | 1 |
102 | 1 | 16 | CYS | HB2 | H | 3.537 | 0.000 | 1 |
103 | 1 | 16 | CYS | HB3 | H | 2.561 | 0.000 | 1 |
104 | 1 | 16 | CYS | N | N | 119.291 | 0.000 | 1 |
105 | 1 | 17 | ALA | H | H | 7.834 | 0.000 | 1 |
106 | 1 | 17 | ALA | HA | H | 4.033 | 0.000 | 1 |
107 | 1 | 17 | ALA | HB1 | H | 1.182 | 0.000 | 1 |
108 | 1 | 17 | ALA | HB2 | H | 1.182 | 0.000 | 1 |
109 | 1 | 17 | ALA | HB3 | H | 1.182 | 0.000 | 1 |
110 | 1 | 17 | ALA | N | N | 118.979 | 0.000 | 1 |
111 | 1 | 18 | HIS | H | H | 8.578 | 0.000 | 1 |
112 | 1 | 18 | HIS | HA | H | 4.284 | 0.000 | 1 |
113 | 1 | 18 | HIS | HB2 | H | 3.644 | 0.000 | 1 |
114 | 1 | 18 | HIS | HB3 | H | 3.963 | 0.000 | 1 |
115 | 1 | 18 | HIS | HD2 | H | 7.256 | 0.000 | 1 |
116 | 1 | 18 | HIS | HE1 | H | 8.629 | 0.000 | 1 |
117 | 1 | 18 | HIS | N | N | 109.818 | 0.000 | 1 |
118 | 1 | 19 | LEU | H | H | 7.722 | 0.000 | 1 |
119 | 1 | 19 | LEU | HA | H | 5.181 | 0.000 | 1 |
120 | 1 | 19 | LEU | HB2 | H | 1.014 | 0.000 | 1 |
121 | 1 | 19 | LEU | HB3 | H | 2.218 | 0.000 | 1 |
122 | 1 | 19 | LEU | HG | H | 1.295 | 0.000 | 1 |
123 | 1 | 19 | LEU | HD11 | H | 0.608 | 0.000 | 1 |
124 | 1 | 19 | LEU | HD12 | H | 0.608 | 0.000 | 1 |
125 | 1 | 19 | LEU | HD13 | H | 0.608 | 0.000 | 1 |
126 | 1 | 19 | LEU | HD21 | H | -0.294 | 0.000 | 1 |
127 | 1 | 19 | LEU | HD22 | H | -0.294 | 0.000 | 1 |
128 | 1 | 19 | LEU | HD23 | H | -0.294 | 0.000 | 1 |
129 | 1 | 19 | LEU | N | N | 118.073 | 0.000 | 1 |
130 | 1 | 20 | GLU | H | H | 9.314 | 0.000 | 1 |
131 | 1 | 20 | GLU | HA | H | 4.498 | 0.000 | 1 |
132 | 1 | 20 | GLU | HB2 | H | 1.899 | 0.000 | 1 |
133 | 1 | 20 | GLU | HB3 | H | 1.985 | 0.000 | 1 |
134 | 1 | 20 | GLU | HG2 | H | 1.990 | 0.000 | 1 |
135 | 1 | 20 | GLU | HG3 | H | 2.145 | 0.000 | 1 |
136 | 1 | 20 | GLU | N | N | 117.131 | 0.000 | 1 |
137 | 1 | 21 | CYS | H | H | 9.547 | 0.000 | 1 |
138 | 1 | 21 | CYS | HA | H | 4.706 | 0.000 | 1 |
139 | 1 | 21 | CYS | HB2 | H | 2.672 | 0.000 | 1 |
140 | 1 | 21 | CYS | HB3 | H | 2.570 | 0.000 | 1 |
141 | 1 | 21 | CYS | N | N | 122.371 | 0.000 | 1 |
142 | 1 | 22 | ARG | H | H | 7.929 | 0.000 | 1 |
143 | 1 | 22 | ARG | HA | H | 4.052 | 0.000 | 1 |
144 | 1 | 22 | ARG | HB2 | H | 2.030 | 0.000 | 1 |
145 | 1 | 22 | ARG | HB3 | H | 1.804 | 0.000 | 1 |
146 | 1 | 22 | ARG | HG2 | H | 1.749 | 0.000 | 1 |
147 | 1 | 22 | ARG | HG3 | H | 1.749 | 0.000 | 1 |
148 | 1 | 22 | ARG | HD2 | H | 3.182 | 0.000 | 1 |
149 | 1 | 22 | ARG | HD3 | H | 2.919 | 0.000 | 1 |
150 | 1 | 22 | ARG | HE | H | 7.014 | 0.000 | 1 |
151 | 1 | 22 | ARG | N | N | 130.156 | 0.000 | 1 |
152 | 1 | 23 | LYS | H | H | 8.376 | 0.000 | 1 |
153 | 1 | 23 | LYS | HA | H | 3.918 | 0.000 | 1 |
154 | 1 | 23 | LYS | HB2 | H | 1.605 | 0.000 | 1 |
155 | 1 | 23 | LYS | HB3 | H | 1.836 | 0.000 | 1 |
156 | 1 | 23 | LYS | HG2 | H | 1.243 | 0.000 | 1 |
157 | 1 | 23 | LYS | HG3 | H | 1.462 | 0.000 | 1 |
158 | 1 | 23 | LYS | HD2 | H | 1.532 | 0.000 | 1 |
159 | 1 | 23 | LYS | HD3 | H | 1.532 | 0.000 | 1 |
160 | 1 | 23 | LYS | HE2 | H | 2.962 | 0.000 | 1 |
161 | 1 | 23 | LYS | HE3 | H | 2.962 | 0.000 | 1 |
162 | 1 | 23 | LYS | N | N | 122.163 | 0.000 | 1 |
163 | 1 | 24 | LYS | H | H | 7.282 | 0.000 | 1 |
164 | 1 | 24 | LYS | HA | H | 4.430 | 0.000 | 1 |
165 | 1 | 24 | LYS | HB2 | H | 1.652 | 0.000 | 1 |
166 | 1 | 24 | LYS | HB3 | H | 1.517 | 0.000 | 1 |
167 | 1 | 24 | LYS | HG2 | H | 1.326 | 0.000 | 1 |
168 | 1 | 24 | LYS | HG3 | H | 1.326 | 0.000 | 1 |
169 | 1 | 24 | LYS | HD2 | H | 1.649 | 0.000 | 1 |
170 | 1 | 24 | LYS | HD3 | H | 1.648 | 0.000 | 1 |
171 | 1 | 24 | LYS | HE2 | H | 2.965 | 0.000 | 1 |
172 | 1 | 24 | LYS | HE3 | H | 2.965 | 0.000 | 1 |
173 | 1 | 24 | LYS | N | N | 120.127 | 0.000 | 1 |
174 | 1 | 25 | ALA | H | H | 8.347 | 0.000 | 1 |
175 | 1 | 25 | ALA | HA | H | 3.319 | 0.000 | 1 |
176 | 1 | 25 | ALA | HB1 | H | 1.094 | 0.000 | 1 |
177 | 1 | 25 | ALA | HB2 | H | 1.094 | 0.000 | 1 |
178 | 1 | 25 | ALA | HB3 | H | 1.094 | 0.000 | 1 |
179 | 1 | 25 | ALA | N | N | 125.520 | 0.000 | 1 |
180 | 1 | 26 | PRO | HA | H | 4.244 | 0.000 | 1 |
181 | 1 | 26 | PRO | HB2 | H | 1.784 | 0.000 | 1 |
182 | 1 | 26 | PRO | HB3 | H | 2.202 | 0.000 | 1 |
183 | 1 | 26 | PRO | HG2 | H | 1.734 | 0.000 | 1 |
184 | 1 | 26 | PRO | HG3 | H | 1.851 | 0.000 | 1 |
185 | 1 | 26 | PRO | HD2 | H | 3.368 | 0.000 | 1 |
186 | 1 | 26 | PRO | HD3 | H | 3.474 | 0.000 | 1 |
187 | 1 | 27 | TYR | H | H | 8.490 | 0.000 | 1 |
188 | 1 | 27 | TYR | HA | H | 4.390 | 0.000 | 1 |
189 | 1 | 27 | TYR | HB2 | H | 3.125 | 0.000 | 1 |
190 | 1 | 27 | TYR | HB3 | H | 3.242 | 0.000 | 1 |
191 | 1 | 27 | TYR | HD1 | H | 7.098 | 0.000 | 1 |
192 | 1 | 27 | TYR | HD2 | H | 7.098 | 0.000 | 1 |
193 | 1 | 27 | TYR | HE1 | H | 6.640 | 0.000 | 1 |
194 | 1 | 27 | TYR | HE2 | H | 6.640 | 0.000 | 1 |
195 | 1 | 27 | TYR | N | N | 124.471 | 0.000 | 1 |
196 | 1 | 28 | HIS | H | H | 7.120 | 0.000 | 1 |
197 | 1 | 28 | HIS | HA | H | 5.542 | 0.000 | 1 |
198 | 1 | 28 | HIS | HB2 | H | 2.971 | 0.000 | 1 |
199 | 1 | 28 | HIS | HB3 | H | 2.600 | 0.000 | 1 |
200 | 1 | 28 | HIS | HD2 | H | 6.665 | 0.000 | 1 |
201 | 1 | 28 | HIS | HE1 | H | 8.375 | 0.000 | 1 |
202 | 1 | 28 | HIS | N | N | 117.902 | 0.000 | 1 |
203 | 1 | 29 | CYS | H | H | 9.036 | 0.000 | 1 |
204 | 1 | 29 | CYS | HA | H | 5.075 | 0.000 | 1 |
205 | 1 | 29 | CYS | HB2 | H | 2.702 | 0.000 | 1 |
206 | 1 | 29 | CYS | HB3 | H | 2.939 | 0.000 | 1 |
207 | 1 | 29 | CYS | N | N | 120.723 | 0.000 | 1 |
208 | 1 | 30 | VAL | H | H | 9.693 | 0.000 | 1 |
209 | 1 | 30 | VAL | HA | H | 4.755 | 0.000 | 1 |
210 | 1 | 30 | VAL | HB | H | 2.453 | 0.000 | 1 |
211 | 1 | 30 | VAL | HG11 | H | 0.990 | 0.000 | 1 |
212 | 1 | 30 | VAL | HG12 | H | 0.990 | 0.000 | 1 |
213 | 1 | 30 | VAL | HG13 | H | 0.990 | 0.000 | 1 |
214 | 1 | 30 | VAL | HG21 | H | 0.839 | 0.000 | 1 |
215 | 1 | 30 | VAL | HG22 | H | 0.839 | 0.000 | 1 |
216 | 1 | 30 | VAL | HG23 | H | 0.839 | 0.000 | 1 |
217 | 1 | 31 | TRP | H | H | 7.383 | 0.000 | 1 |
218 | 1 | 31 | TRP | HA | H | 4.812 | 0.000 | 1 |
219 | 1 | 31 | TRP | HB2 | H | 2.394 | 0.000 | 1 |
220 | 1 | 31 | TRP | HB3 | H | 2.268 | 0.000 | 1 |
221 | 1 | 31 | TRP | HD1 | H | 6.795 | 0.000 | 1 |
222 | 1 | 31 | TRP | HE1 | H | 8.283 | 0.000 | 1 |
223 | 1 | 31 | TRP | HE3 | H | 7.639 | 0.000 | 1 |
224 | 1 | 31 | TRP | HZ2 | H | 7.044 | 0.000 | 1 |
225 | 1 | 31 | TRP | HZ3 | H | 7.112 | 0.000 | 1 |
226 | 1 | 31 | TRP | HH2 | H | 7.186 | 0.000 | 1 |
227 | 1 | 31 | TRP | N | N | 121.033 | 0.000 | 1 |
228 | 1 | 32 | ASP | H | H | 8.912 | 0.000 | 1 |
229 | 1 | 32 | ASP | HA | H | 4.387 | 0.000 | 1 |
230 | 1 | 32 | ASP | HB2 | H | 2.880 | 0.000 | 1 |
231 | 1 | 32 | ASP | HB3 | H | 2.429 | 0.000 | 1 |
232 | 1 | 32 | ASP | N | N | 122.283 | 0.000 | 1 |
233 | 1 | 33 | TRP | H | H | 7.497 | 0.000 | 1 |
234 | 1 | 33 | TRP | HA | H | 4.813 | 0.000 | 1 |
235 | 1 | 33 | TRP | HB2 | H | 3.471 | 0.000 | 1 |
236 | 1 | 33 | TRP | HB3 | H | 3.327 | 0.000 | 1 |
237 | 1 | 33 | TRP | HD1 | H | 7.248 | 0.000 | 1 |
238 | 1 | 33 | TRP | HE1 | H | 9.844 | 0.000 | 1 |
239 | 1 | 33 | TRP | HE3 | H | 7.664 | 0.000 | 1 |
240 | 1 | 33 | TRP | HZ2 | H | 6.793 | 0.000 | 1 |
241 | 1 | 33 | TRP | HZ3 | H | 6.999 | 0.000 | 1 |
242 | 1 | 33 | TRP | HH2 | H | 6.723 | 0.000 | 1 |
243 | 1 | 33 | TRP | N | N | 117.031 | 0.000 | 1 |
244 | 1 | 34 | THR | H | H | 7.959 | 0.000 | 1 |
245 | 1 | 34 | THR | HA | H | 4.313 | 0.000 | 1 |
246 | 1 | 34 | THR | HB | H | 4.216 | 0.000 | 1 |
247 | 1 | 34 | THR | HG21 | H | 0.969 | 0.000 | 1 |
248 | 1 | 34 | THR | HG22 | H | 0.969 | 0.000 | 1 |
249 | 1 | 34 | THR | HG23 | H | 0.969 | 0.000 | 1 |
250 | 1 | 34 | THR | N | N | 115.158 | 0.000 | 1 |
251 | 1 | 35 | VAL | H | H | 7.517 | 0.000 | 1 |
252 | 1 | 35 | VAL | HA | H | 3.993 | 0.000 | 1 |
253 | 1 | 35 | VAL | HB | H | 2.053 | 0.000 | 1 |
254 | 1 | 35 | VAL | HG11 | H | 0.846 | 0.000 | 1 |
255 | 1 | 35 | VAL | HG12 | H | 0.846 | 0.000 | 1 |
256 | 1 | 35 | VAL | HG13 | H | 0.846 | 0.000 | 1 |
257 | 1 | 35 | VAL | HG21 | H | 0.845 | 0.000 | 1 |
258 | 1 | 35 | VAL | HG22 | H | 0.845 | 0.000 | 1 |
259 | 1 | 35 | VAL | HG23 | H | 0.845 | 0.000 | 1 |
260 | 1 | 35 | VAL | N | N | 125.921 | 0.000 | 1 |