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brianjimenezbrianjimenez
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1czy example
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‎example/1czy/1czy_peptide.pdb

Lines changed: 55 additions & 0 deletions
Original file line numberDiff line numberDiff line change
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1+
ATOM 4226 N PRO D 204 -17.086 11.276 35.358 1.00 30.00 N
2+
ATOM 4227 CA PRO D 204 -17.294 11.732 33.981 1.00 28.49 C
3+
ATOM 4228 C PRO D 204 -18.780 11.909 33.676 1.00 27.23 C
4+
ATOM 4229 O PRO D 204 -19.624 11.267 34.295 1.00 27.18 O
5+
ATOM 4230 CB PRO D 204 -16.710 10.583 33.149 1.00 28.78 C
6+
ATOM 4231 CG PRO D 204 -15.996 9.686 34.184 1.00 30.43 C
7+
ATOM 4232 CD PRO D 204 -16.890 9.823 35.360 1.00 30.13 C
8+
ATOM 4233 N GLN D 205 -19.083 12.768 32.709 1.00 25.17 N
9+
ATOM 4234 CA GLN D 205 -20.452 13.012 32.277 1.00 24.37 C
10+
ATOM 4235 C GLN D 205 -20.548 12.628 30.811 1.00 23.49 C
11+
ATOM 4236 O GLN D 205 -19.621 12.873 30.037 1.00 22.46 O
12+
ATOM 4237 CB GLN D 205 -20.828 14.481 32.459 1.00 24.72 C
13+
ATOM 4238 CG GLN D 205 -20.923 14.897 33.910 1.00 27.03 C
14+
ATOM 4239 CD GLN D 205 -21.317 16.347 34.076 1.00 28.11 C
15+
ATOM 4240 OE1 GLN D 205 -20.564 17.253 33.722 1.00 29.17 O
16+
ATOM 4241 NE2 GLN D 205 -22.510 16.575 34.609 1.00 29.45 N
17+
ATOM 4242 N GLN D 206 -21.673 12.029 30.434 1.00 22.83 N
18+
ATOM 4243 CA GLN D 206 -21.880 11.581 29.064 1.00 22.90 C
19+
ATOM 4244 C GLN D 206 -22.225 12.697 28.091 1.00 23.02 C
20+
ATOM 4245 O GLN D 206 -22.812 13.709 28.472 1.00 23.21 O
21+
ATOM 4246 CB GLN D 206 -22.988 10.520 29.014 1.00 23.00 C
22+
ATOM 4247 CG GLN D 206 -22.713 9.262 29.839 1.00 22.87 C
23+
ATOM 4248 CD GLN D 206 -23.796 8.212 29.658 1.00 23.72 C
24+
ATOM 4249 OE1 GLN D 206 -24.981 8.503 29.800 1.00 23.11 O
25+
ATOM 4250 NE2 GLN D 206 -23.391 6.982 29.348 1.00 23.17 N
26+
ATOM 4251 N ALA D 207 -21.844 12.503 26.831 1.00 22.72 N
27+
ATOM 4252 CA ALA D 207 -22.143 13.461 25.775 1.00 22.93 C
28+
ATOM 4253 C ALA D 207 -23.658 13.377 25.549 1.00 23.32 C
29+
ATOM 4254 O ALA D 207 -24.277 12.379 25.913 1.00 22.54 O
30+
ATOM 4255 CB ALA D 207 -21.395 13.084 24.512 1.00 22.72 C
31+
ATOM 4256 N THR D 208 -24.255 14.400 24.945 1.00 24.11 N
32+
ATOM 4257 CA THR D 208 -25.702 14.392 24.741 1.00 25.74 C
33+
ATOM 4258 C THR D 208 -26.235 13.869 23.408 1.00 27.84 C
34+
ATOM 4259 O THR D 208 -27.393 13.455 23.334 1.00 27.83 O
35+
ATOM 4260 CB THR D 208 -26.311 15.800 24.938 1.00 25.82 C
36+
ATOM 4261 OG1 THR D 208 -25.853 16.672 23.899 1.00 26.97 O
37+
ATOM 4262 CG2 THR D 208 -25.909 16.376 26.288 1.00 25.57 C
38+
ATOM 4263 N ASP D 209 -25.420 13.872 22.359 1.00 27.84 N
39+
ATOM 4264 CA ASP D 209 -25.918 13.418 21.063 1.00 29.52 C
40+
ATOM 4265 C ASP D 209 -25.197 12.264 20.374 1.00 30.14 C
41+
ATOM 4266 O ASP D 209 -25.191 12.206 19.147 1.00 31.34 O
42+
ATOM 4267 CB ASP D 209 -25.953 14.589 20.081 1.00 29.28 C
43+
ATOM 4268 CG ASP D 209 -24.582 15.180 19.838 1.00 30.36 C
44+
ATOM 4269 OD1 ASP D 209 -23.583 14.442 19.981 1.00 31.75 O
45+
ATOM 4270 OD2 ASP D 209 -24.503 16.372 19.478 1.00 30.91 O
46+
ATOM 4271 N ASP D 210 -24.595 11.353 21.130 1.00 30.20 N
47+
ATOM 4272 CA ASP D 210 -23.887 10.229 20.515 1.00 30.95 C
48+
ATOM 4273 C ASP D 210 -24.673 8.917 20.553 1.00 31.44 C
49+
ATOM 4274 O ASP D 210 -25.797 8.916 21.094 1.00 30.73 O
50+
ATOM 4275 CB ASP D 210 -22.519 10.036 21.181 1.00 31.88 C
51+
ATOM 4276 CG ASP D 210 -22.603 9.980 22.689 1.00 32.06 C
52+
ATOM 4277 OD1 ASP D 210 -21.544 9.791 23.316 1.00 34.58 O
53+
ATOM 4278 OD2 ASP D 210 -23.711 10.130 23.249 1.00 32.64 O
54+
ATOM 4279 OXT ASP D 210 -24.157 7.904 20.034 1.00 31.53 O
55+
TER 4288 HOH D6324

‎example/1czy/1czy_protein.pdb

Lines changed: 1283 additions & 0 deletions
Large diffs are not rendered by default.

‎example/1czy/init/cluster_centers.pdb

Lines changed: 10 additions & 0 deletions
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ATOM 0 H XXX 1 -7.477 1.270 -10.362
2+
ATOM 1 H XXX 1 -6.209 -4.094 -9.202
3+
ATOM 2 H XXX 1 -6.096 -0.840 -10.112
4+
ATOM 3 H XXX 1 -3.184 1.646 -11.284
5+
ATOM 4 H XXX 1 -3.637 -4.451 -9.179
6+
ATOM 5 H XXX 1 -4.667 -2.609 -9.422
7+
ATOM 6 H XXX 1 -3.439 -1.471 -10.169
8+
ATOM 7 H XXX 1 -2.071 -0.334 -10.631
9+
ATOM 8 H XXX 1 -4.306 0.371 -9.940
10+
ATOM 9 H XXX 1 -0.634 0.804 -10.789

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