USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -78:sc= 1.07 USER MOD Set 1.2: A 37 GLN : amide:sc= 1.86 K(o=2.9,f=-3.4!) USER MOD Set 2.1: A 23 LYS NZ :NH3+ -154:sc= 0 (180deg=0) USER MOD Set 2.2: A 60 MET CE :methyl -179:sc= -1.75 (180deg=-1.81) USER MOD Set 3.1: A 19 ASN : amide:sc= 2.16 K(o=3.4,f=-1.6) USER MOD Set 3.2: A 56 THR OG1 : rot -76:sc= 1.24 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.875 K(o=0.88,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.554 K(o=-0.55,f=-2) USER MOD Single : A 36 THR OG1 : rot 75:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.464 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 55 MET CE :methyl 179:sc= -0.238 (180deg=-0.24) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.0216 USER MOD Single : A 73 SER OG : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.611 5.055 -4.669 1.00 0.00 N ATOM 153 CA TYR A 13 -5.531 4.682 -3.764 1.00 0.00 C ATOM 154 C TYR A 13 -6.003 5.031 -2.357 1.00 0.00 C ATOM 155 O TYR A 13 -6.063 6.209 -1.995 1.00 0.00 O ATOM 156 CB TYR A 13 -4.236 5.420 -4.150 1.00 0.00 C ATOM 157 CG TYR A 13 -3.445 4.860 -5.329 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.049 4.111 -6.366 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.056 5.093 -5.375 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.286 3.624 -7.441 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.284 4.588 -6.436 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.897 3.867 -7.483 1.00 0.00 C ATOM 163 OH TYR A 13 -1.142 3.413 -8.519 1.00 0.00 O ATOM 0 HA TYR A 13 -5.300 3.618 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.490 6.456 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.581 5.434 -3.279 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.110 3.911 -6.331 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.581 5.663 -4.590 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.762 3.065 -8.233 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.217 4.753 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.207 3.674 -8.382 1.00 0.00 H new ATOM 173 N ASP A 14 -6.423 4.029 -1.589 1.00 0.00 N ATOM 174 CA ASP A 14 -6.921 4.200 -0.228 1.00 0.00 C ATOM 175 C ASP A 14 -5.724 4.394 0.686 1.00 0.00 C ATOM 176 O ASP A 14 -4.842 3.532 0.728 1.00 0.00 O ATOM 177 CB ASP A 14 -7.685 2.964 0.268 1.00 0.00 C ATOM 178 CG ASP A 14 -8.850 2.550 -0.620 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.913 3.206 -0.594 1.00 0.00 O ATOM 180 OD2 ASP A 14 -8.691 1.550 -1.353 1.00 0.00 O ATOM 0 H ASP A 14 -6.427 3.058 -1.901 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.600 5.053 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.989 2.129 0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.061 3.162 1.272 1.00 0.00 H new ATOM 185 N LYS A 15 -5.683 5.496 1.438 1.00 0.00 N ATOM 186 CA LYS A 15 -4.639 5.694 2.444 1.00 0.00 C ATOM 187 C LYS A 15 -5.081 5.270 3.834 1.00 0.00 C ATOM 188 O LYS A 15 -4.194 5.072 4.663 1.00 0.00 O ATOM 189 CB LYS A 15 -4.029 7.109 2.402 1.00 0.00 C ATOM 190 CG LYS A 15 -5.035 8.253 2.218 1.00 0.00 C ATOM 191 CD LYS A 15 -4.353 9.622 2.136 1.00 0.00 C ATOM 192 CE LYS A 15 -3.927 10.149 3.508 1.00 0.00 C ATOM 193 NZ LYS A 15 -2.962 11.256 3.378 1.00 0.00 N ATOM 0 H LYS A 15 -6.356 6.260 1.370 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.825 5.021 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.479 7.277 3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.305 7.150 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.613 8.083 1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.740 8.250 3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.478 9.550 1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.033 10.336 1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.804 10.490 4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.482 9.341 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.691 11.593 4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.116 10.922 2.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.397 12.035 2.844 1.00 0.00 H new ATOM 207 N GLU A 16 -6.374 5.076 4.100 1.00 0.00 N ATOM 208 CA GLU A 16 -6.853 4.649 5.412 1.00 0.00 C ATOM 209 C GLU A 16 -7.164 3.159 5.426 1.00 0.00 C ATOM 210 O GLU A 16 -6.707 2.475 6.344 1.00 0.00 O ATOM 211 CB GLU A 16 -8.094 5.428 5.844 1.00 0.00 C ATOM 212 CG GLU A 16 -7.804 6.910 6.080 1.00 0.00 C ATOM 213 CD GLU A 16 -9.015 7.595 6.710 1.00 0.00 C ATOM 214 OE1 GLU A 16 -10.076 7.699 6.040 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.913 8.080 7.856 1.00 0.00 O ATOM 0 H GLU A 16 -7.115 5.211 3.413 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.050 4.855 6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.865 5.329 5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.494 4.990 6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.937 7.018 6.732 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.555 7.393 5.135 1.00 0.00 H new ATOM 222 N LYS A 17 -7.945 2.646 4.461 1.00 0.00 N ATOM 223 CA LYS A 17 -8.307 1.232 4.500 1.00 0.00 C ATOM 224 C LYS A 17 -7.110 0.357 4.169 1.00 0.00 C ATOM 225 O LYS A 17 -6.144 0.793 3.540 1.00 0.00 O ATOM 226 CB LYS A 17 -9.541 0.882 3.646 1.00 0.00 C ATOM 227 CG LYS A 17 -9.278 0.293 2.251 1.00 0.00 C ATOM 228 CD LYS A 17 -10.547 0.079 1.414 1.00 0.00 C ATOM 229 CE LYS A 17 -11.447 -1.034 1.982 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.618 -0.534 2.733 1.00 0.00 N ATOM 0 H LYS A 17 -8.323 3.172 3.673 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.609 1.020 5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.150 0.171 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.137 1.786 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.605 0.957 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.763 -0.661 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.111 1.011 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.266 -0.172 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.795 -1.660 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.852 -1.670 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.175 -1.339 3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.295 0.040 3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.209 0.049 2.107 1.00 0.00 H new ATOM 244 N LEU A 18 -7.216 -0.913 4.541 1.00 0.00 N ATOM 245 CA LEU A 18 -6.211 -1.912 4.247 1.00 0.00 C ATOM 246 C LEU A 18 -6.488 -2.428 2.844 1.00 0.00 C ATOM 247 O LEU A 18 -7.420 -3.207 2.658 1.00 0.00 O ATOM 248 CB LEU A 18 -6.230 -3.041 5.290 1.00 0.00 C ATOM 249 CG LEU A 18 -6.351 -2.586 6.751 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.369 -3.811 7.664 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.248 -1.613 7.154 1.00 0.00 C ATOM 0 H LEU A 18 -8.014 -1.277 5.061 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.211 -1.481 4.293 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.063 -3.707 5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.316 -3.626 5.184 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.288 -2.040 6.858 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.455 -3.490 8.702 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.219 -4.443 7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.446 -4.375 7.534 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.381 -1.323 8.196 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.277 -2.093 7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.296 -0.726 6.522 1.00 0.00 H new ATOM 263 N ASN A 19 -5.726 -1.980 1.850 1.00 0.00 N ATOM 264 CA ASN A 19 -5.925 -2.415 0.457 1.00 0.00 C ATOM 265 C ASN A 19 -4.621 -2.828 -0.226 1.00 0.00 C ATOM 266 O ASN A 19 -4.650 -3.217 -1.390 1.00 0.00 O ATOM 267 CB ASN A 19 -6.635 -1.332 -0.375 1.00 0.00 C ATOM 268 CG ASN A 19 -7.577 -1.897 -1.440 1.00 0.00 C ATOM 269 OD1 ASN A 19 -7.408 -2.997 -1.963 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.609 -1.158 -1.802 1.00 0.00 N ATOM 0 H ASN A 19 -4.963 -1.315 1.976 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.563 -3.297 0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.203 -0.686 0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.884 -0.708 -0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.258 -1.501 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.757 -0.244 -1.374 1.00 0.00 H new ATOM 277 N TRP A 20 -3.483 -2.769 0.470 1.00 0.00 N ATOM 278 CA TRP A 20 -2.177 -2.968 -0.135 1.00 0.00 C ATOM 279 C TRP A 20 -1.457 -4.111 0.563 1.00 0.00 C ATOM 280 O TRP A 20 -1.207 -4.060 1.767 1.00 0.00 O ATOM 281 CB TRP A 20 -1.397 -1.655 -0.091 1.00 0.00 C ATOM 282 CG TRP A 20 -2.041 -0.548 -0.861 1.00 0.00 C ATOM 283 CD1 TRP A 20 -2.941 0.347 -0.394 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.852 -0.235 -2.268 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.353 1.162 -1.432 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.671 0.882 -2.601 1.00 0.00 C ATOM 287 CE3 TRP A 20 -1.046 -0.786 -3.283 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.654 1.451 -3.884 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -1.023 -0.227 -4.575 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.817 0.897 -4.871 1.00 0.00 C ATOM 0 H TRP A 20 -3.448 -2.581 1.472 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.276 -3.251 -1.183 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.283 -1.345 0.948 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.395 -1.825 -0.485 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.284 0.414 0.628 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.071 1.881 -1.346 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.436 -1.651 -3.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.276 2.304 -4.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.396 -0.661 -5.340 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.784 1.335 -5.858 1.00 0.00 H new ATOM 301 N LEU A 21 -1.126 -5.155 -0.183 1.00 0.00 N ATOM 302 CA LEU A 21 -0.393 -6.340 0.250 1.00 0.00 C ATOM 303 C LEU A 21 1.098 -6.151 -0.029 1.00 0.00 C ATOM 304 O LEU A 21 1.462 -5.266 -0.811 1.00 0.00 O ATOM 305 CB LEU A 21 -0.912 -7.530 -0.569 1.00 0.00 C ATOM 306 CG LEU A 21 -2.410 -7.831 -0.368 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.849 -8.840 -1.420 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.681 -8.392 1.027 1.00 0.00 C ATOM 0 H LEU A 21 -1.378 -5.202 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.535 -6.509 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.731 -7.336 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.336 -8.417 -0.305 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.973 -6.903 -0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.908 -9.063 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.685 -8.424 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.269 -9.756 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.746 -8.594 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.120 -9.317 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.370 -7.666 1.778 1.00 0.00 H new ATOM 320 N TYR A 22 1.959 -6.974 0.574 1.00 0.00 N ATOM 321 CA TYR A 22 3.347 -7.142 0.147 1.00 0.00 C ATOM 322 C TYR A 22 3.825 -8.556 0.486 1.00 0.00 C ATOM 323 O TYR A 22 3.247 -9.214 1.351 1.00 0.00 O ATOM 324 CB TYR A 22 4.270 -6.095 0.789 1.00 0.00 C ATOM 325 CG TYR A 22 4.477 -6.203 2.290 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.403 -7.127 2.815 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.816 -5.314 3.157 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.636 -7.179 4.202 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.067 -5.346 4.539 1.00 0.00 C ATOM 330 CZ TYR A 22 4.962 -6.296 5.075 1.00 0.00 C ATOM 331 OH TYR A 22 5.174 -6.359 6.419 1.00 0.00 O ATOM 0 H TYR A 22 1.708 -7.547 1.380 1.00 0.00 H new ATOM 0 HA TYR A 22 3.389 -6.994 -0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.245 -6.157 0.305 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.868 -5.106 0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.934 -7.795 2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.110 -4.601 2.757 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.335 -7.899 4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.574 -4.642 5.193 1.00 0.00 H new ATOM 0 HH TYR A 22 4.630 -5.679 6.868 1.00 0.00 H new ATOM 341 N LYS A 23 4.908 -9.013 -0.150 1.00 0.00 N ATOM 342 CA LYS A 23 5.673 -10.191 0.248 1.00 0.00 C ATOM 343 C LYS A 23 6.942 -9.764 0.977 1.00 0.00 C ATOM 344 O LYS A 23 7.618 -8.823 0.548 1.00 0.00 O ATOM 345 CB LYS A 23 6.085 -11.017 -0.978 1.00 0.00 C ATOM 346 CG LYS A 23 5.783 -12.490 -0.728 1.00 0.00 C ATOM 347 CD LYS A 23 6.503 -13.450 -1.682 1.00 0.00 C ATOM 348 CE LYS A 23 5.766 -14.773 -1.532 1.00 0.00 C ATOM 349 NZ LYS A 23 5.898 -15.700 -2.671 1.00 0.00 N ATOM 0 H LYS A 23 5.285 -8.557 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 23 5.040 -10.793 0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.547 -10.670 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.148 -10.882 -1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.061 -12.737 0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.708 -12.649 -0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.464 -13.090 -2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.556 -13.552 -1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.129 -15.273 -0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.708 -14.565 -1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.071 -16.330 -2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.954 -15.157 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.762 -16.268 -2.558 1.00 0.00 H new ATOM 363 N ASP A 24 7.290 -10.478 2.040 1.00 0.00 N ATOM 364 CA ASP A 24 8.445 -10.166 2.893 1.00 0.00 C ATOM 365 C ASP A 24 9.544 -11.222 2.685 1.00 0.00 C ATOM 366 O ASP A 24 9.287 -12.241 2.027 1.00 0.00 O ATOM 367 CB ASP A 24 7.974 -10.132 4.354 1.00 0.00 C ATOM 368 CG ASP A 24 8.451 -8.948 5.200 1.00 0.00 C ATOM 369 OD1 ASP A 24 9.014 -7.965 4.675 1.00 0.00 O ATOM 370 OD2 ASP A 24 8.179 -9.006 6.416 1.00 0.00 O ATOM 0 H ASP A 24 6.774 -11.304 2.344 1.00 0.00 H new ATOM 0 HA ASP A 24 8.864 -9.194 2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.884 -10.139 4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.302 -11.051 4.839 1.00 0.00 H new ATOM 375 N PRO A 25 10.744 -11.084 3.280 1.00 0.00 N ATOM 376 CA PRO A 25 11.822 -12.066 3.236 1.00 0.00 C ATOM 377 C PRO A 25 11.560 -13.185 4.260 1.00 0.00 C ATOM 378 O PRO A 25 12.440 -13.590 5.022 1.00 0.00 O ATOM 379 CB PRO A 25 13.080 -11.237 3.497 1.00 0.00 C ATOM 380 CG PRO A 25 12.617 -10.165 4.477 1.00 0.00 C ATOM 381 CD PRO A 25 11.140 -9.982 4.133 1.00 0.00 C ATOM 0 HA PRO A 25 11.916 -12.599 2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.879 -11.846 3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.467 -10.797 2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.752 -10.481 5.511 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.176 -9.238 4.352 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.536 -9.965 5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.981 -9.030 3.626 1.00 0.00 H new ATOM 389 N GLN A 26 10.312 -13.650 4.275 1.00 0.00 N ATOM 390 CA GLN A 26 9.768 -14.834 4.924 1.00 0.00 C ATOM 391 C GLN A 26 9.066 -15.707 3.867 1.00 0.00 C ATOM 392 O GLN A 26 8.805 -16.884 4.108 1.00 0.00 O ATOM 393 CB GLN A 26 8.737 -14.415 5.985 1.00 0.00 C ATOM 394 CG GLN A 26 9.217 -13.396 7.024 1.00 0.00 C ATOM 395 CD GLN A 26 10.196 -13.968 8.038 1.00 0.00 C ATOM 396 OE1 GLN A 26 9.814 -14.248 9.168 1.00 0.00 O ATOM 397 NE2 GLN A 26 11.466 -14.125 7.701 1.00 0.00 N ATOM 0 H GLN A 26 9.579 -13.147 3.776 1.00 0.00 H new ATOM 0 HA GLN A 26 10.576 -15.391 5.399 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.868 -14.001 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.402 -15.309 6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.690 -12.560 6.508 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.352 -12.996 7.553 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.776 -13.890 6.758 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.135 -14.481 8.384 1.00 0.00 H new ATOM 406 N GLY A 27 8.722 -15.131 2.705 1.00 0.00 N ATOM 407 CA GLY A 27 7.983 -15.803 1.648 1.00 0.00 C ATOM 408 C GLY A 27 6.510 -15.988 1.992 1.00 0.00 C ATOM 409 O GLY A 27 5.827 -16.743 1.303 1.00 0.00 O ATOM 0 H GLY A 27 8.959 -14.165 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.068 -15.227 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.433 -16.777 1.457 1.00 0.00 H new ATOM 413 N LEU A 28 6.012 -15.307 3.026 1.00 0.00 N ATOM 414 CA LEU A 28 4.591 -15.107 3.257 1.00 0.00 C ATOM 415 C LEU A 28 4.194 -13.800 2.579 1.00 0.00 C ATOM 416 O LEU A 28 5.002 -12.865 2.512 1.00 0.00 O ATOM 417 CB LEU A 28 4.299 -14.990 4.762 1.00 0.00 C ATOM 418 CG LEU A 28 4.531 -16.235 5.643 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.239 -17.567 4.937 1.00 0.00 C ATOM 420 CD2 LEU A 28 5.934 -16.281 6.233 1.00 0.00 C ATOM 0 H LEU A 28 6.601 -14.873 3.736 1.00 0.00 H new ATOM 0 HA LEU A 28 4.030 -15.952 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.912 -14.181 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.258 -14.688 4.878 1.00 0.00 H new ATOM 0 HG LEU A 28 3.805 -16.122 6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.427 -18.392 5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.197 -17.589 4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.886 -17.666 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.043 -17.177 6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.667 -16.300 5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.098 -15.398 6.851 1.00 0.00 H new ATOM 432 N VAL A 29 2.951 -13.717 2.114 1.00 0.00 N ATOM 433 CA VAL A 29 2.302 -12.439 1.857 1.00 0.00 C ATOM 434 C VAL A 29 1.843 -11.921 3.220 1.00 0.00 C ATOM 435 O VAL A 29 1.365 -12.704 4.048 1.00 0.00 O ATOM 436 CB VAL A 29 1.117 -12.622 0.885 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.395 -11.293 0.605 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.589 -13.204 -0.455 1.00 0.00 C ATOM 0 H VAL A 29 2.370 -14.529 1.906 1.00 0.00 H new ATOM 0 HA VAL A 29 2.976 -11.727 1.382 1.00 0.00 H new ATOM 0 HB VAL A 29 0.426 -13.311 1.370 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.432 -11.466 -0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.010 -10.884 1.539 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.095 -10.585 0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.735 -13.323 -1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.313 -12.528 -0.910 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.055 -14.175 -0.286 1.00 0.00 H new ATOM 448 N GLN A 30 1.950 -10.615 3.447 1.00 0.00 N ATOM 449 CA GLN A 30 1.434 -9.964 4.637 1.00 0.00 C ATOM 450 C GLN A 30 0.381 -8.938 4.266 1.00 0.00 C ATOM 451 O GLN A 30 0.253 -8.526 3.105 1.00 0.00 O ATOM 452 CB GLN A 30 2.569 -9.305 5.445 1.00 0.00 C ATOM 453 CG GLN A 30 3.615 -10.299 5.973 1.00 0.00 C ATOM 454 CD GLN A 30 3.015 -11.405 6.847 1.00 0.00 C ATOM 455 OE1 GLN A 30 1.882 -11.323 7.308 1.00 0.00 O ATOM 456 NE2 GLN A 30 3.742 -12.483 7.081 1.00 0.00 N ATOM 0 H GLN A 30 2.405 -9.974 2.797 1.00 0.00 H new ATOM 0 HA GLN A 30 0.972 -10.726 5.265 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.068 -8.567 4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.136 -8.766 6.288 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.132 -10.754 5.128 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.363 -9.756 6.550 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.685 -12.555 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.360 -13.243 7.643 1.00 0.00 H new ATOM 465 N GLY A 31 -0.337 -8.500 5.296 1.00 0.00 N ATOM 466 CA GLY A 31 -1.350 -7.483 5.166 1.00 0.00 C ATOM 467 C GLY A 31 -2.687 -8.089 4.749 1.00 0.00 C ATOM 468 O GLY A 31 -2.875 -9.308 4.839 1.00 0.00 O ATOM 0 H GLY A 31 -0.224 -8.850 6.247 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.465 -6.957 6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.036 -6.745 4.428 1.00 0.00 H new ATOM 472 N PRO A 32 -3.614 -7.254 4.267 1.00 0.00 N ATOM 473 CA PRO A 32 -3.313 -5.944 3.706 1.00 0.00 C ATOM 474 C PRO A 32 -3.032 -4.859 4.741 1.00 0.00 C ATOM 475 O PRO A 32 -3.251 -5.015 5.940 1.00 0.00 O ATOM 476 CB PRO A 32 -4.514 -5.620 2.822 1.00 0.00 C ATOM 477 CG PRO A 32 -5.667 -6.351 3.508 1.00 0.00 C ATOM 478 CD PRO A 32 -4.990 -7.629 3.996 1.00 0.00 C ATOM 0 HA PRO A 32 -2.378 -5.972 3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.695 -4.546 2.768 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.367 -5.971 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.085 -5.771 4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.485 -6.561 2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.476 -8.014 4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.042 -8.414 3.242 1.00 0.00 H new ATOM 486 N PHE A 33 -2.527 -3.745 4.227 1.00 0.00 N ATOM 487 CA PHE A 33 -2.117 -2.564 4.951 1.00 0.00 C ATOM 488 C PHE A 33 -2.639 -1.332 4.229 1.00 0.00 C ATOM 489 O PHE A 33 -3.001 -1.383 3.046 1.00 0.00 O ATOM 490 CB PHE A 33 -0.588 -2.541 5.033 1.00 0.00 C ATOM 491 CG PHE A 33 -0.035 -3.727 5.790 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.327 -3.853 7.159 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.730 -4.713 5.141 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.154 -4.957 7.886 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.212 -5.808 5.871 1.00 0.00 C ATOM 496 CZ PHE A 33 0.933 -5.932 7.241 1.00 0.00 C ATOM 0 H PHE A 33 -2.386 -3.643 3.222 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.524 -2.573 5.962 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.173 -2.531 4.025 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.266 -1.620 5.520 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.922 -3.100 7.654 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.945 -4.627 4.086 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.075 -5.055 8.937 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.803 -6.563 5.375 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.316 -6.774 7.798 1.00 0.00 H new ATOM 506 N SER A 34 -2.691 -0.225 4.957 1.00 0.00 N ATOM 507 CA SER A 34 -3.033 1.080 4.424 1.00 0.00 C ATOM 508 C SER A 34 -1.781 1.841 4.001 1.00 0.00 C ATOM 509 O SER A 34 -0.698 1.617 4.551 1.00 0.00 O ATOM 510 CB SER A 34 -3.839 1.838 5.474 1.00 0.00 C ATOM 511 OG SER A 34 -3.093 2.083 6.652 1.00 0.00 O ATOM 0 H SER A 34 -2.491 -0.213 5.957 1.00 0.00 H new ATOM 0 HA SER A 34 -3.642 0.969 3.527 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.175 2.787 5.056 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.733 1.266 5.725 1.00 0.00 H new ATOM 0 HG SER A 34 -3.062 1.268 7.195 1.00 0.00 H new ATOM 517 N LEU A 35 -1.919 2.793 3.072 1.00 0.00 N ATOM 518 CA LEU A 35 -0.770 3.596 2.657 1.00 0.00 C ATOM 519 C LEU A 35 -0.250 4.467 3.797 1.00 0.00 C ATOM 520 O LEU A 35 0.943 4.767 3.813 1.00 0.00 O ATOM 521 CB LEU A 35 -1.062 4.473 1.430 1.00 0.00 C ATOM 522 CG LEU A 35 -1.485 3.685 0.182 1.00 0.00 C ATOM 523 CD1 LEU A 35 -1.781 4.654 -0.967 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.411 2.669 -0.220 1.00 0.00 C ATOM 0 H LEU A 35 -2.796 3.021 2.603 1.00 0.00 H new ATOM 0 HA LEU A 35 0.000 2.878 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.850 5.182 1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.172 5.056 1.194 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.392 3.126 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.081 4.090 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.587 5.328 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.886 5.234 -1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.738 2.126 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.521 3.191 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.251 1.966 0.598 1.00 0.00 H new ATOM 536 N THR A 36 -1.098 4.855 4.755 1.00 0.00 N ATOM 537 CA THR A 36 -0.651 5.608 5.921 1.00 0.00 C ATOM 538 C THR A 36 0.332 4.753 6.734 1.00 0.00 C ATOM 539 O THR A 36 1.423 5.220 7.074 1.00 0.00 O ATOM 540 CB THR A 36 -1.871 6.046 6.749 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.774 6.798 5.962 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.501 6.935 7.927 1.00 0.00 C ATOM 0 H THR A 36 -2.099 4.657 4.742 1.00 0.00 H new ATOM 0 HA THR A 36 -0.124 6.511 5.614 1.00 0.00 H new ATOM 0 HB THR A 36 -2.315 5.117 7.107 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.263 6.197 5.362 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.404 7.211 8.472 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.826 6.396 8.592 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.008 7.836 7.562 1.00 0.00 H new ATOM 550 N GLN A 37 -0.022 3.492 7.009 1.00 0.00 N ATOM 551 CA GLN A 37 0.854 2.570 7.720 1.00 0.00 C ATOM 552 C GLN A 37 2.155 2.377 6.944 1.00 0.00 C ATOM 553 O GLN A 37 3.237 2.506 7.510 1.00 0.00 O ATOM 554 CB GLN A 37 0.154 1.221 7.926 1.00 0.00 C ATOM 555 CG GLN A 37 -0.949 1.271 8.991 1.00 0.00 C ATOM 556 CD GLN A 37 -1.806 0.018 8.870 1.00 0.00 C ATOM 557 OE1 GLN A 37 -2.425 -0.206 7.831 1.00 0.00 O ATOM 558 NE2 GLN A 37 -1.837 -0.827 9.879 1.00 0.00 N ATOM 0 H GLN A 37 -0.921 3.089 6.744 1.00 0.00 H new ATOM 0 HA GLN A 37 1.087 2.993 8.697 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.278 0.894 6.980 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.894 0.474 8.213 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.510 1.333 9.987 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.562 2.162 8.857 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.316 -0.622 10.732 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.382 -1.687 9.808 1.00 0.00 H new ATOM 567 N LEU A 38 2.057 2.071 5.648 1.00 0.00 N ATOM 568 CA LEU A 38 3.213 1.722 4.832 1.00 0.00 C ATOM 569 C LEU A 38 4.193 2.892 4.721 1.00 0.00 C ATOM 570 O LEU A 38 5.396 2.683 4.851 1.00 0.00 O ATOM 571 CB LEU A 38 2.758 1.251 3.444 1.00 0.00 C ATOM 572 CG LEU A 38 1.977 -0.079 3.476 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.116 -0.190 2.218 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.904 -1.293 3.591 1.00 0.00 C ATOM 0 H LEU A 38 1.173 2.059 5.139 1.00 0.00 H new ATOM 0 HA LEU A 38 3.740 0.903 5.322 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.132 2.021 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.632 1.136 2.803 1.00 0.00 H new ATOM 0 HG LEU A 38 1.344 -0.075 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.563 -1.129 2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.415 0.644 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.756 -0.164 1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.308 -2.205 3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.579 -1.318 2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.486 -1.221 4.510 1.00 0.00 H new ATOM 586 N LYS A 39 3.694 4.117 4.524 1.00 0.00 N ATOM 587 CA LYS A 39 4.489 5.344 4.559 1.00 0.00 C ATOM 588 C LYS A 39 5.257 5.441 5.872 1.00 0.00 C ATOM 589 O LYS A 39 6.479 5.609 5.858 1.00 0.00 O ATOM 590 CB LYS A 39 3.570 6.543 4.326 1.00 0.00 C ATOM 591 CG LYS A 39 4.313 7.886 4.425 1.00 0.00 C ATOM 592 CD LYS A 39 3.613 8.937 3.557 1.00 0.00 C ATOM 593 CE LYS A 39 3.577 10.360 4.139 1.00 0.00 C ATOM 594 NZ LYS A 39 4.909 10.994 4.261 1.00 0.00 N ATOM 0 H LYS A 39 2.706 4.284 4.332 1.00 0.00 H new ATOM 0 HA LYS A 39 5.234 5.333 3.763 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.111 6.458 3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.762 6.524 5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.342 8.220 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.346 7.764 4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.111 8.972 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.589 8.611 3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.945 10.984 3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.110 10.327 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.804 11.949 4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.510 10.421 4.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.350 11.058 3.321 1.00 0.00 H new ATOM 608 N ALA A 40 4.546 5.311 6.992 1.00 0.00 N ATOM 609 CA ALA A 40 5.107 5.474 8.322 1.00 0.00 C ATOM 610 C ALA A 40 6.147 4.406 8.659 1.00 0.00 C ATOM 611 O ALA A 40 7.105 4.692 9.376 1.00 0.00 O ATOM 612 CB ALA A 40 3.965 5.422 9.334 1.00 0.00 C ATOM 0 H ALA A 40 3.551 5.086 6.995 1.00 0.00 H new ATOM 0 HA ALA A 40 5.622 6.434 8.359 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.365 5.543 10.341 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.258 6.225 9.126 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.456 4.461 9.259 1.00 0.00 H new ATOM 618 N TRP A 41 5.964 3.178 8.173 1.00 0.00 N ATOM 619 CA TRP A 41 6.888 2.077 8.380 1.00 0.00 C ATOM 620 C TRP A 41 8.112 2.192 7.477 1.00 0.00 C ATOM 621 O TRP A 41 9.211 1.852 7.911 1.00 0.00 O ATOM 622 CB TRP A 41 6.146 0.764 8.144 1.00 0.00 C ATOM 623 CG TRP A 41 5.085 0.424 9.145 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.081 0.744 10.460 1.00 0.00 C ATOM 625 CD2 TRP A 41 3.895 -0.385 8.932 1.00 0.00 C ATOM 626 NE1 TRP A 41 3.994 0.153 11.073 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.230 -0.557 10.180 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.339 -1.029 7.812 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.087 -1.353 10.321 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.186 -1.822 7.935 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.566 -1.994 9.188 1.00 0.00 C ATOM 0 H TRP A 41 5.150 2.922 7.614 1.00 0.00 H new ATOM 0 HA TRP A 41 7.257 2.108 9.405 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.688 0.800 7.156 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.876 -0.046 8.127 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.814 1.365 10.953 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.784 0.234 12.068 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.805 -0.912 6.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.615 -1.471 11.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.772 -2.304 7.062 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.690 -2.619 9.276 1.00 0.00 H new ATOM 642 N SER A 42 7.958 2.712 6.255 1.00 0.00 N ATOM 643 CA SER A 42 9.101 3.080 5.434 1.00 0.00 C ATOM 644 C SER A 42 9.925 4.133 6.186 1.00 0.00 C ATOM 645 O SER A 42 11.142 3.990 6.284 1.00 0.00 O ATOM 646 CB SER A 42 8.628 3.544 4.048 1.00 0.00 C ATOM 647 OG SER A 42 9.698 3.596 3.120 1.00 0.00 O ATOM 0 H SER A 42 7.052 2.885 5.819 1.00 0.00 H new ATOM 0 HA SER A 42 9.750 2.222 5.256 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.859 2.865 3.679 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.170 4.529 4.131 1.00 0.00 H new ATOM 0 HG SER A 42 9.361 3.893 2.249 1.00 0.00 H new ATOM 653 N ASP A 43 9.274 5.152 6.756 1.00 0.00 N ATOM 654 CA ASP A 43 9.914 6.200 7.557 1.00 0.00 C ATOM 655 C ASP A 43 10.678 5.595 8.729 1.00 0.00 C ATOM 656 O ASP A 43 11.852 5.902 8.927 1.00 0.00 O ATOM 657 CB ASP A 43 8.865 7.213 8.053 1.00 0.00 C ATOM 658 CG ASP A 43 8.905 8.545 7.306 1.00 0.00 C ATOM 659 OD1 ASP A 43 9.171 8.548 6.081 1.00 0.00 O ATOM 660 OD2 ASP A 43 8.561 9.581 7.920 1.00 0.00 O ATOM 0 H ASP A 43 8.265 5.274 6.671 1.00 0.00 H new ATOM 0 HA ASP A 43 10.629 6.727 6.925 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.872 6.776 7.949 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.022 7.396 9.116 1.00 0.00 H new ATOM 665 N ALA A 44 10.028 4.687 9.461 1.00 0.00 N ATOM 666 CA ALA A 44 10.574 3.933 10.583 1.00 0.00 C ATOM 667 C ALA A 44 11.611 2.865 10.177 1.00 0.00 C ATOM 668 O ALA A 44 11.948 2.015 11.001 1.00 0.00 O ATOM 669 CB ALA A 44 9.408 3.316 11.360 1.00 0.00 C ATOM 0 H ALA A 44 9.054 4.448 9.274 1.00 0.00 H new ATOM 0 HA ALA A 44 11.131 4.627 11.213 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.795 2.747 12.205 1.00 0.00 H new ATOM 0 HB2 ALA A 44 8.754 4.108 11.725 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.844 2.653 10.704 1.00 0.00 H new ATOM 675 N GLU A 45 12.092 2.879 8.928 1.00 0.00 N ATOM 676 CA GLU A 45 13.109 1.979 8.385 1.00 0.00 C ATOM 677 C GLU A 45 12.765 0.498 8.628 1.00 0.00 C ATOM 678 O GLU A 45 13.643 -0.332 8.881 1.00 0.00 O ATOM 679 CB GLU A 45 14.516 2.386 8.880 1.00 0.00 C ATOM 680 CG GLU A 45 14.996 3.790 8.462 1.00 0.00 C ATOM 681 CD GLU A 45 15.455 3.927 7.001 1.00 0.00 C ATOM 682 OE1 GLU A 45 14.903 3.276 6.085 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.343 4.772 6.721 1.00 0.00 O ATOM 0 H GLU A 45 11.764 3.553 8.236 1.00 0.00 H new ATOM 0 HA GLU A 45 13.120 2.085 7.300 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.528 2.328 9.968 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.235 1.653 8.514 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.187 4.498 8.638 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.821 4.081 9.112 1.00 0.00 H new ATOM 690 N TYR A 46 11.481 0.133 8.542 1.00 0.00 N ATOM 691 CA TYR A 46 11.085 -1.264 8.372 1.00 0.00 C ATOM 692 C TYR A 46 11.385 -1.725 6.948 1.00 0.00 C ATOM 693 O TYR A 46 11.782 -2.874 6.755 1.00 0.00 O ATOM 694 CB TYR A 46 9.594 -1.465 8.654 1.00 0.00 C ATOM 695 CG TYR A 46 9.285 -1.659 10.119 1.00 0.00 C ATOM 696 CD1 TYR A 46 9.007 -0.556 10.942 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.278 -2.957 10.657 1.00 0.00 C ATOM 698 CE1 TYR A 46 8.699 -0.752 12.300 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.937 -3.165 12.002 1.00 0.00 C ATOM 700 CZ TYR A 46 8.639 -2.060 12.834 1.00 0.00 C ATOM 701 OH TYR A 46 8.290 -2.267 14.131 1.00 0.00 O ATOM 0 H TYR A 46 10.700 0.788 8.588 1.00 0.00 H new ATOM 0 HA TYR A 46 11.658 -1.855 9.087 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.042 -0.601 8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.239 -2.332 8.097 1.00 0.00 H new ATOM 0 HD1 TYR A 46 9.030 0.443 10.532 1.00 0.00 H new ATOM 0 HD2 TYR A 46 9.536 -3.799 10.032 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.508 0.099 12.937 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.902 -4.168 12.402 1.00 0.00 H new ATOM 0 HH TYR A 46 8.301 -3.228 14.323 1.00 0.00 H new ATOM 711 N PHE A 47 11.208 -0.847 5.959 1.00 0.00 N ATOM 712 CA PHE A 47 11.200 -1.208 4.546 1.00 0.00 C ATOM 713 C PHE A 47 12.435 -0.673 3.833 1.00 0.00 C ATOM 714 O PHE A 47 13.390 -0.237 4.481 1.00 0.00 O ATOM 715 CB PHE A 47 9.883 -0.740 3.912 1.00 0.00 C ATOM 716 CG PHE A 47 8.618 -1.259 4.571 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.568 -2.528 5.192 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.459 -0.467 4.523 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.369 -2.998 5.751 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.262 -0.942 5.073 1.00 0.00 C ATOM 721 CZ PHE A 47 6.212 -2.207 5.683 1.00 0.00 C ATOM 0 H PHE A 47 11.064 0.149 6.123 1.00 0.00 H new ATOM 0 HA PHE A 47 11.250 -2.292 4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.859 0.350 3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.877 -1.043 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.457 -3.139 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.491 0.509 4.062 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.337 -3.965 6.232 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.372 -0.332 5.028 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.284 -2.570 6.099 1.00 0.00 H new ATOM 731 N THR A 48 12.450 -0.782 2.503 1.00 0.00 N ATOM 732 CA THR A 48 13.620 -0.522 1.686 1.00 0.00 C ATOM 733 C THR A 48 13.224 0.340 0.480 1.00 0.00 C ATOM 734 O THR A 48 12.053 0.401 0.087 1.00 0.00 O ATOM 735 CB THR A 48 14.289 -1.860 1.272 1.00 0.00 C ATOM 736 OG1 THR A 48 13.749 -2.345 0.057 1.00 0.00 O ATOM 737 CG2 THR A 48 14.160 -3.011 2.284 1.00 0.00 C ATOM 0 H THR A 48 11.631 -1.059 1.961 1.00 0.00 H new ATOM 0 HA THR A 48 14.360 0.038 2.258 1.00 0.00 H new ATOM 0 HB THR A 48 15.342 -1.591 1.194 1.00 0.00 H new ATOM 0 HG1 THR A 48 14.188 -3.188 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.662 -3.896 1.894 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.620 -2.719 3.228 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.106 -3.235 2.448 1.00 0.00 H new ATOM 745 N LYS A 49 14.225 0.913 -0.189 1.00 0.00 N ATOM 746 CA LYS A 49 14.135 1.582 -1.484 1.00 0.00 C ATOM 747 C LYS A 49 13.697 0.652 -2.620 1.00 0.00 C ATOM 748 O LYS A 49 13.463 1.140 -3.725 1.00 0.00 O ATOM 749 CB LYS A 49 15.513 2.210 -1.785 1.00 0.00 C ATOM 750 CG LYS A 49 15.707 3.562 -1.072 1.00 0.00 C ATOM 751 CD LYS A 49 15.062 4.710 -1.865 1.00 0.00 C ATOM 752 CE LYS A 49 15.970 5.112 -3.037 1.00 0.00 C ATOM 753 NZ LYS A 49 15.212 5.589 -4.209 1.00 0.00 N ATOM 0 H LYS A 49 15.175 0.922 0.182 1.00 0.00 H new ATOM 0 HA LYS A 49 13.360 2.346 -1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 49 16.299 1.522 -1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 49 15.619 2.350 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 49 15.270 3.516 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 49 16.771 3.759 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 49 14.086 4.401 -2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 49 14.896 5.567 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.654 5.895 -2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 49 16.580 4.257 -3.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 15.874 5.846 -4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 14.578 4.835 -4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 14.649 6.422 -3.943 1.00 0.00 H new ATOM 767 N GLN A 50 13.601 -0.659 -2.405 1.00 0.00 N ATOM 768 CA GLN A 50 13.239 -1.663 -3.407 1.00 0.00 C ATOM 769 C GLN A 50 12.062 -2.502 -2.891 1.00 0.00 C ATOM 770 O GLN A 50 11.865 -3.648 -3.304 1.00 0.00 O ATOM 771 CB GLN A 50 14.496 -2.485 -3.753 1.00 0.00 C ATOM 772 CG GLN A 50 15.425 -1.695 -4.695 1.00 0.00 C ATOM 773 CD GLN A 50 16.881 -2.144 -4.623 1.00 0.00 C ATOM 774 OE1 GLN A 50 17.211 -3.275 -4.278 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.808 -1.262 -4.936 1.00 0.00 N ATOM 0 H GLN A 50 13.781 -1.069 -1.489 1.00 0.00 H new ATOM 0 HA GLN A 50 12.894 -1.204 -4.334 1.00 0.00 H new ATOM 0 HB2 GLN A 50 15.031 -2.742 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.204 -3.423 -4.225 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.069 -1.803 -5.720 1.00 0.00 H new ATOM 0 HG3 GLN A 50 15.366 -0.635 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.540 -0.321 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.794 -1.520 -4.891 1.00 0.00 H new ATOM 784 N PHE A 51 11.275 -1.945 -1.974 1.00 0.00 N ATOM 785 CA PHE A 51 10.065 -2.544 -1.449 1.00 0.00 C ATOM 786 C PHE A 51 8.917 -2.256 -2.414 1.00 0.00 C ATOM 787 O PHE A 51 8.837 -1.166 -2.992 1.00 0.00 O ATOM 788 CB PHE A 51 9.803 -1.948 -0.064 1.00 0.00 C ATOM 789 CG PHE A 51 8.821 -2.722 0.784 1.00 0.00 C ATOM 790 CD1 PHE A 51 7.440 -2.477 0.673 1.00 0.00 C ATOM 791 CD2 PHE A 51 9.298 -3.656 1.724 1.00 0.00 C ATOM 792 CE1 PHE A 51 6.540 -3.136 1.526 1.00 0.00 C ATOM 793 CE2 PHE A 51 8.396 -4.317 2.571 1.00 0.00 C ATOM 794 CZ PHE A 51 7.026 -4.038 2.486 1.00 0.00 C ATOM 0 H PHE A 51 11.475 -1.032 -1.566 1.00 0.00 H new ATOM 0 HA PHE A 51 10.161 -3.625 -1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.750 -1.880 0.472 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.433 -0.930 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.072 -1.782 -0.068 1.00 0.00 H new ATOM 0 HD2 PHE A 51 10.356 -3.863 1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.479 -2.950 1.444 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.757 -5.040 3.287 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.338 -4.521 3.164 1.00 0.00 H new ATOM 804 N ARG A 52 8.014 -3.217 -2.603 1.00 0.00 N ATOM 805 CA ARG A 52 6.881 -3.094 -3.506 1.00 0.00 C ATOM 806 C ARG A 52 5.579 -3.508 -2.837 1.00 0.00 C ATOM 807 O ARG A 52 5.608 -4.266 -1.865 1.00 0.00 O ATOM 808 CB ARG A 52 7.144 -3.960 -4.743 1.00 0.00 C ATOM 809 CG ARG A 52 8.217 -3.389 -5.666 1.00 0.00 C ATOM 810 CD ARG A 52 9.489 -4.252 -5.742 1.00 0.00 C ATOM 811 NE ARG A 52 10.211 -4.105 -7.023 1.00 0.00 N ATOM 812 CZ ARG A 52 9.719 -4.373 -8.242 1.00 0.00 C ATOM 813 NH1 ARG A 52 8.539 -4.959 -8.398 1.00 0.00 N ATOM 814 NH2 ARG A 52 10.415 -4.103 -9.334 1.00 0.00 N ATOM 0 H ARG A 52 8.054 -4.116 -2.123 1.00 0.00 H new ATOM 0 HA ARG A 52 6.773 -2.048 -3.794 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.445 -4.957 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.216 -4.072 -5.303 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.802 -3.280 -6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.486 -2.390 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.155 -3.981 -4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.220 -5.299 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 52 11.173 -3.769 -6.976 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.985 -5.216 -7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.186 -5.153 -9.335 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.342 -3.684 -9.257 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.025 -4.314 -10.253 1.00 0.00 H new ATOM 828 N VAL A 53 4.449 -3.066 -3.393 1.00 0.00 N ATOM 829 CA VAL A 53 3.107 -3.364 -2.903 1.00 0.00 C ATOM 830 C VAL A 53 2.148 -3.615 -4.072 1.00 0.00 C ATOM 831 O VAL A 53 2.308 -3.016 -5.143 1.00 0.00 O ATOM 832 CB VAL A 53 2.613 -2.213 -1.998 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.460 -2.114 -0.725 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.610 -0.830 -2.677 1.00 0.00 C ATOM 0 H VAL A 53 4.446 -2.472 -4.223 1.00 0.00 H new ATOM 0 HA VAL A 53 3.137 -4.276 -2.307 1.00 0.00 H new ATOM 0 HB VAL A 53 1.580 -2.471 -1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.092 -1.296 -0.106 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.392 -3.049 -0.169 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.500 -1.926 -0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.250 -0.080 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.623 -0.577 -2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.955 -0.854 -3.548 1.00 0.00 H new ATOM 844 N TRP A 54 1.127 -4.453 -3.868 1.00 0.00 N ATOM 845 CA TRP A 54 0.057 -4.714 -4.837 1.00 0.00 C ATOM 846 C TRP A 54 -1.308 -4.610 -4.158 1.00 0.00 C ATOM 847 O TRP A 54 -1.384 -4.690 -2.932 1.00 0.00 O ATOM 848 CB TRP A 54 0.263 -6.068 -5.540 1.00 0.00 C ATOM 849 CG TRP A 54 0.158 -7.319 -4.717 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.931 -8.114 -4.639 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.180 -7.989 -3.921 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.656 -9.223 -3.863 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.641 -9.202 -3.399 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.527 -7.714 -3.618 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.403 -10.075 -2.606 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.304 -8.610 -2.865 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.743 -9.784 -2.345 1.00 0.00 C ATOM 0 H TRP A 54 1.019 -4.982 -3.003 1.00 0.00 H new ATOM 0 HA TRP A 54 0.093 -3.953 -5.616 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.466 -6.138 -6.347 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.250 -6.056 -6.003 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.879 -7.912 -5.114 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.328 -9.963 -3.659 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.972 -6.796 -3.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.954 -10.969 -2.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.346 -8.391 -2.685 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.341 -10.457 -1.748 1.00 0.00 H new ATOM 868 N MET A 55 -2.376 -4.397 -4.933 1.00 0.00 N ATOM 869 CA MET A 55 -3.720 -4.272 -4.376 1.00 0.00 C ATOM 870 C MET A 55 -4.284 -5.649 -4.008 1.00 0.00 C ATOM 871 O MET A 55 -3.867 -6.674 -4.550 1.00 0.00 O ATOM 872 CB MET A 55 -4.652 -3.545 -5.359 1.00 0.00 C ATOM 873 CG MET A 55 -4.524 -2.031 -5.270 1.00 0.00 C ATOM 874 SD MET A 55 -5.684 -1.210 -6.392 1.00 0.00 S ATOM 875 CE MET A 55 -4.948 0.427 -6.344 1.00 0.00 C ATOM 0 H MET A 55 -2.332 -4.308 -5.948 1.00 0.00 H new ATOM 0 HA MET A 55 -3.657 -3.676 -3.465 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.425 -3.867 -6.375 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.684 -3.832 -5.157 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.712 -1.707 -4.247 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.504 -1.734 -5.516 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.510 1.098 -6.994 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.972 0.807 -5.323 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.914 0.371 -6.686 1.00 0.00 H new ATOM 885 N THR A 56 -5.261 -5.687 -3.103 1.00 0.00 N ATOM 886 CA THR A 56 -5.868 -6.922 -2.636 1.00 0.00 C ATOM 887 C THR A 56 -6.542 -7.695 -3.784 1.00 0.00 C ATOM 888 O THR A 56 -7.454 -7.179 -4.436 1.00 0.00 O ATOM 889 CB THR A 56 -6.818 -6.616 -1.470 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.787 -5.622 -1.738 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.079 -6.177 -0.212 1.00 0.00 C ATOM 0 H THR A 56 -5.654 -4.850 -2.672 1.00 0.00 H new ATOM 0 HA THR A 56 -5.090 -7.588 -2.262 1.00 0.00 H new ATOM 0 HB THR A 56 -7.323 -7.571 -1.321 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.364 -4.738 -1.715 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.799 -5.974 0.581 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.402 -6.969 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.507 -5.274 -0.423 1.00 0.00 H new ATOM 899 N GLY A 57 -6.088 -8.923 -4.055 1.00 0.00 N ATOM 900 CA GLY A 57 -6.619 -9.784 -5.112 1.00 0.00 C ATOM 901 C GLY A 57 -5.882 -9.613 -6.442 1.00 0.00 C ATOM 902 O GLY A 57 -6.060 -10.422 -7.358 1.00 0.00 O ATOM 0 H GLY A 57 -5.325 -9.354 -3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.551 -10.825 -4.795 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.677 -9.564 -5.257 1.00 0.00 H new ATOM 906 N GLU A 58 -5.022 -8.600 -6.568 1.00 0.00 N ATOM 907 CA GLU A 58 -4.151 -8.476 -7.725 1.00 0.00 C ATOM 908 C GLU A 58 -2.958 -9.412 -7.546 1.00 0.00 C ATOM 909 O GLU A 58 -2.735 -9.955 -6.456 1.00 0.00 O ATOM 910 CB GLU A 58 -3.759 -7.010 -7.962 1.00 0.00 C ATOM 911 CG GLU A 58 -5.001 -6.228 -8.417 1.00 0.00 C ATOM 912 CD GLU A 58 -5.435 -6.611 -9.837 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.745 -6.202 -10.800 1.00 0.00 O ATOM 914 OE2 GLU A 58 -6.408 -7.385 -10.002 1.00 0.00 O ATOM 0 H GLU A 58 -4.915 -7.856 -5.879 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.673 -8.782 -8.631 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.355 -6.576 -7.048 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.976 -6.947 -8.718 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.821 -6.416 -7.724 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.790 -5.159 -8.379 1.00 0.00 H new ATOM 921 N SER A 59 -2.225 -9.656 -8.629 1.00 0.00 N ATOM 922 CA SER A 59 -1.038 -10.493 -8.573 1.00 0.00 C ATOM 923 C SER A 59 0.157 -9.659 -8.114 1.00 0.00 C ATOM 924 O SER A 59 0.257 -8.467 -8.405 1.00 0.00 O ATOM 925 CB SER A 59 -0.764 -11.156 -9.928 1.00 0.00 C ATOM 926 OG SER A 59 -0.044 -12.359 -9.716 1.00 0.00 O ATOM 0 H SER A 59 -2.435 -9.284 -9.555 1.00 0.00 H new ATOM 0 HA SER A 59 -1.205 -11.293 -7.851 1.00 0.00 H new ATOM 0 HB2 SER A 59 -1.702 -11.364 -10.442 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.193 -10.483 -10.568 1.00 0.00 H new ATOM 0 HG SER A 59 0.134 -12.790 -10.578 1.00 0.00 H new ATOM 932 N MET A 60 1.119 -10.321 -7.479 1.00 0.00 N ATOM 933 CA MET A 60 2.367 -9.739 -7.014 1.00 0.00 C ATOM 934 C MET A 60 3.200 -9.165 -8.157 1.00 0.00 C ATOM 935 O MET A 60 3.953 -8.213 -7.972 1.00 0.00 O ATOM 936 CB MET A 60 3.115 -10.857 -6.302 1.00 0.00 C ATOM 937 CG MET A 60 4.423 -10.406 -5.659 1.00 0.00 C ATOM 938 SD MET A 60 5.372 -11.760 -4.908 1.00 0.00 S ATOM 939 CE MET A 60 4.041 -12.723 -4.124 1.00 0.00 C ATOM 0 H MET A 60 1.045 -11.316 -7.267 1.00 0.00 H new ATOM 0 HA MET A 60 2.169 -8.899 -6.349 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.470 -11.282 -5.533 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.327 -11.653 -7.016 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.039 -9.917 -6.414 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.204 -9.660 -4.895 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.469 -13.581 -3.605 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.510 -12.095 -3.409 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.346 -13.071 -4.888 1.00 0.00 H new ATOM 949 N GLU A 61 3.081 -9.698 -9.366 1.00 0.00 N ATOM 950 CA GLU A 61 3.780 -9.163 -10.532 1.00 0.00 C ATOM 951 C GLU A 61 3.262 -7.756 -10.869 1.00 0.00 C ATOM 952 O GLU A 61 4.040 -6.892 -11.281 1.00 0.00 O ATOM 953 CB GLU A 61 3.653 -10.159 -11.687 1.00 0.00 C ATOM 954 CG GLU A 61 4.641 -11.337 -11.568 1.00 0.00 C ATOM 955 CD GLU A 61 4.858 -11.865 -10.141 1.00 0.00 C ATOM 956 OE1 GLU A 61 3.938 -12.523 -9.607 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.921 -11.551 -9.546 1.00 0.00 O ATOM 0 H GLU A 61 2.499 -10.511 -9.568 1.00 0.00 H new ATOM 0 HA GLU A 61 4.843 -9.043 -10.324 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.634 -10.546 -11.717 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.825 -9.640 -12.630 1.00 0.00 H new ATOM 0 HG2 GLU A 61 4.282 -12.156 -12.191 1.00 0.00 H new ATOM 0 HG3 GLU A 61 5.604 -11.026 -11.974 1.00 0.00 H new ATOM 964 N SER A 62 1.991 -7.481 -10.565 1.00 0.00 N ATOM 965 CA SER A 62 1.367 -6.169 -10.655 1.00 0.00 C ATOM 966 C SER A 62 1.808 -5.258 -9.494 1.00 0.00 C ATOM 967 O SER A 62 1.318 -4.132 -9.376 1.00 0.00 O ATOM 968 CB SER A 62 -0.161 -6.375 -10.689 1.00 0.00 C ATOM 969 OG SER A 62 -0.836 -5.312 -11.329 1.00 0.00 O ATOM 0 H SER A 62 1.346 -8.200 -10.236 1.00 0.00 H new ATOM 0 HA SER A 62 1.683 -5.660 -11.566 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.387 -7.308 -11.205 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.533 -6.476 -9.670 1.00 0.00 H new ATOM 0 HG SER A 62 -1.800 -5.488 -11.327 1.00 0.00 H new ATOM 975 N ALA A 63 2.698 -5.710 -8.599 1.00 0.00 N ATOM 976 CA ALA A 63 3.229 -4.865 -7.542 1.00 0.00 C ATOM 977 C ALA A 63 4.070 -3.742 -8.131 1.00 0.00 C ATOM 978 O ALA A 63 4.780 -3.916 -9.127 1.00 0.00 O ATOM 979 CB ALA A 63 4.056 -5.651 -6.521 1.00 0.00 C ATOM 0 H ALA A 63 3.061 -6.663 -8.594 1.00 0.00 H new ATOM 0 HA ALA A 63 2.372 -4.445 -7.015 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.428 -4.972 -5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.431 -6.415 -6.057 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.898 -6.127 -7.024 1.00 0.00 H new ATOM 985 N VAL A 64 4.036 -2.608 -7.444 1.00 0.00 N ATOM 986 CA VAL A 64 4.720 -1.389 -7.824 1.00 0.00 C ATOM 987 C VAL A 64 5.620 -0.957 -6.678 1.00 0.00 C ATOM 988 O VAL A 64 5.427 -1.383 -5.539 1.00 0.00 O ATOM 989 CB VAL A 64 3.698 -0.298 -8.186 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.882 -0.701 -9.416 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.754 0.007 -7.018 1.00 0.00 C ATOM 0 H VAL A 64 3.510 -2.513 -6.575 1.00 0.00 H new ATOM 0 HA VAL A 64 5.336 -1.561 -8.707 1.00 0.00 H new ATOM 0 HB VAL A 64 4.264 0.606 -8.412 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.166 0.087 -9.652 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.551 -0.849 -10.264 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.347 -1.628 -9.210 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.048 0.783 -7.314 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.208 -0.896 -6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.334 0.352 -6.162 1.00 0.00 H new ATOM 1001 N LEU A 65 6.589 -0.093 -6.965 1.00 0.00 N ATOM 1002 CA LEU A 65 7.479 0.489 -5.983 1.00 0.00 C ATOM 1003 C LEU A 65 6.643 1.278 -4.989 1.00 0.00 C ATOM 1004 O LEU A 65 5.967 2.239 -5.365 1.00 0.00 O ATOM 1005 CB LEU A 65 8.495 1.391 -6.690 1.00 0.00 C ATOM 1006 CG LEU A 65 9.488 0.608 -7.567 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.117 1.567 -8.574 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.581 -0.071 -6.729 1.00 0.00 C ATOM 0 H LEU A 65 6.777 0.226 -7.915 1.00 0.00 H new ATOM 0 HA LEU A 65 8.030 -0.286 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.962 2.112 -7.310 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.049 1.960 -5.943 1.00 0.00 H new ATOM 0 HG LEU A 65 8.944 -0.182 -8.085 1.00 0.00 H new ATOM 0 HD11 LEU A 65 10.823 1.024 -9.202 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.337 2.002 -9.198 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.641 2.361 -8.042 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.260 -0.613 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.138 0.685 -6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.122 -0.768 -6.028 1.00 0.00 H new ATOM 1020 N LEU A 66 6.723 0.904 -3.710 1.00 0.00 N ATOM 1021 CA LEU A 66 6.053 1.620 -2.626 1.00 0.00 C ATOM 1022 C LEU A 66 6.440 3.102 -2.647 1.00 0.00 C ATOM 1023 O LEU A 66 5.623 3.962 -2.333 1.00 0.00 O ATOM 1024 CB LEU A 66 6.415 0.955 -1.284 1.00 0.00 C ATOM 1025 CG LEU A 66 5.905 1.696 -0.029 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.383 1.881 -0.029 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.316 0.937 1.237 1.00 0.00 C ATOM 0 H LEU A 66 7.257 0.093 -3.398 1.00 0.00 H new ATOM 0 HA LEU A 66 4.972 1.567 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.013 -0.058 -1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.500 0.868 -1.220 1.00 0.00 H new ATOM 0 HG LEU A 66 6.361 2.686 -0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.080 2.407 0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.087 2.462 -0.903 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.898 0.905 -0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.951 1.469 2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.887 -0.065 1.216 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.403 0.866 1.282 1.00 0.00 H new ATOM 1039 N THR A 67 7.654 3.421 -3.087 1.00 0.00 N ATOM 1040 CA THR A 67 8.169 4.779 -3.138 1.00 0.00 C ATOM 1041 C THR A 67 7.421 5.640 -4.168 1.00 0.00 C ATOM 1042 O THR A 67 7.404 6.871 -4.048 1.00 0.00 O ATOM 1043 CB THR A 67 9.675 4.702 -3.446 1.00 0.00 C ATOM 1044 OG1 THR A 67 9.907 3.782 -4.493 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.479 4.233 -2.236 1.00 0.00 C ATOM 0 H THR A 67 8.319 2.725 -3.425 1.00 0.00 H new ATOM 0 HA THR A 67 8.011 5.267 -2.176 1.00 0.00 H new ATOM 0 HB THR A 67 9.993 5.707 -3.724 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.867 3.740 -4.685 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.537 4.192 -2.496 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.334 4.930 -1.411 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.141 3.241 -1.937 1.00 0.00 H new ATOM 1053 N ASP A 68 6.786 5.041 -5.180 1.00 0.00 N ATOM 1054 CA ASP A 68 5.940 5.774 -6.121 1.00 0.00 C ATOM 1055 C ASP A 68 4.522 5.853 -5.590 1.00 0.00 C ATOM 1056 O ASP A 68 3.933 6.924 -5.645 1.00 0.00 O ATOM 1057 CB ASP A 68 6.025 5.209 -7.554 1.00 0.00 C ATOM 1058 CG ASP A 68 6.765 6.169 -8.502 1.00 0.00 C ATOM 1059 OD1 ASP A 68 6.721 7.406 -8.305 1.00 0.00 O ATOM 1060 OD2 ASP A 68 7.503 5.699 -9.398 1.00 0.00 O ATOM 0 H ASP A 68 6.844 4.040 -5.368 1.00 0.00 H new ATOM 0 HA ASP A 68 6.317 6.793 -6.202 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.538 4.248 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.020 5.026 -7.933 1.00 0.00 H new ATOM 1065 N VAL A 69 4.010 4.806 -4.947 1.00 0.00 N ATOM 1066 CA VAL A 69 2.711 4.866 -4.274 1.00 0.00 C ATOM 1067 C VAL A 69 2.714 5.933 -3.160 1.00 0.00 C ATOM 1068 O VAL A 69 1.701 6.590 -2.918 1.00 0.00 O ATOM 1069 CB VAL A 69 2.323 3.459 -3.786 1.00 0.00 C ATOM 1070 CG1 VAL A 69 0.907 3.415 -3.223 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.361 2.447 -4.937 1.00 0.00 C ATOM 0 H VAL A 69 4.476 3.901 -4.877 1.00 0.00 H new ATOM 0 HA VAL A 69 1.940 5.185 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 69 3.047 3.209 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.679 2.402 -2.892 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.830 4.099 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.199 3.712 -3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.083 1.461 -4.564 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.660 2.753 -5.713 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.368 2.407 -5.353 1.00 0.00 H new ATOM 1081 N LEU A 70 3.864 6.184 -2.524 1.00 0.00 N ATOM 1082 CA LEU A 70 4.056 7.301 -1.602 1.00 0.00 C ATOM 1083 C LEU A 70 3.847 8.638 -2.316 1.00 0.00 C ATOM 1084 O LEU A 70 3.142 9.498 -1.794 1.00 0.00 O ATOM 1085 CB LEU A 70 5.428 7.226 -0.912 1.00 0.00 C ATOM 1086 CG LEU A 70 5.476 6.497 0.455 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.317 5.544 0.764 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.771 5.694 0.538 1.00 0.00 C ATOM 0 H LEU A 70 4.697 5.607 -2.639 1.00 0.00 H new ATOM 0 HA LEU A 70 3.302 7.228 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.123 6.729 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.794 8.243 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 70 5.404 7.296 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.466 5.097 1.747 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.378 6.098 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.281 4.758 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.817 5.176 1.496 1.00 0.00 H new ATOM 0 HD22 LEU A 70 6.799 4.964 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.623 6.368 0.449 1.00 0.00 H new ATOM 1100 N ARG A 71 4.440 8.859 -3.494 1.00 0.00 N ATOM 1101 CA ARG A 71 4.184 10.061 -4.291 1.00 0.00 C ATOM 1102 C ARG A 71 2.703 10.136 -4.678 1.00 0.00 C ATOM 1103 O ARG A 71 2.080 11.183 -4.537 1.00 0.00 O ATOM 1104 CB ARG A 71 5.129 10.103 -5.503 1.00 0.00 C ATOM 1105 CG ARG A 71 4.674 11.188 -6.481 1.00 0.00 C ATOM 1106 CD ARG A 71 5.733 11.521 -7.522 1.00 0.00 C ATOM 1107 NE ARG A 71 5.120 12.242 -8.650 1.00 0.00 N ATOM 1108 CZ ARG A 71 5.743 12.714 -9.731 1.00 0.00 C ATOM 1109 NH1 ARG A 71 7.051 12.955 -9.729 1.00 0.00 N ATOM 1110 NH2 ARG A 71 5.027 12.948 -10.819 1.00 0.00 N ATOM 0 H ARG A 71 5.106 8.214 -3.919 1.00 0.00 H new ATOM 0 HA ARG A 71 4.395 10.950 -3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.149 10.303 -5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.139 9.133 -6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 71 3.765 10.859 -6.985 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.421 12.090 -5.924 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.517 12.130 -7.073 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.205 10.606 -7.878 1.00 0.00 H new ATOM 0 HE ARG A 71 4.113 12.397 -8.600 1.00 0.00 H new ATOM 0 HH11 ARG A 71 7.601 12.779 -8.888 1.00 0.00 H new ATOM 0 HH12 ARG A 71 7.504 13.316 -10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 71 4.023 12.767 -10.818 1.00 0.00 H new ATOM 0 HH22 ARG A 71 5.479 13.309 -11.659 1.00 0.00 H new ATOM 1124 N LEU A 72 2.135 9.034 -5.160 1.00 0.00 N ATOM 1125 CA LEU A 72 0.774 8.956 -5.686 1.00 0.00 C ATOM 1126 C LEU A 72 -0.297 9.105 -4.597 1.00 0.00 C ATOM 1127 O LEU A 72 -1.485 9.066 -4.913 1.00 0.00 O ATOM 1128 CB LEU A 72 0.596 7.635 -6.460 1.00 0.00 C ATOM 1129 CG LEU A 72 1.481 7.520 -7.719 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.525 6.079 -8.235 1.00 0.00 C ATOM 1131 CD2 LEU A 72 0.979 8.426 -8.840 1.00 0.00 C ATOM 0 H LEU A 72 2.625 8.140 -5.197 1.00 0.00 H new ATOM 0 HA LEU A 72 0.633 9.799 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.821 6.802 -5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.449 7.536 -6.753 1.00 0.00 H new ATOM 0 HG LEU A 72 2.483 7.833 -7.426 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.156 6.029 -9.122 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.934 5.428 -7.462 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.516 5.752 -8.488 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.626 8.320 -9.711 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.039 8.144 -9.107 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.992 9.463 -8.503 1.00 0.00 H new ATOM 1143 N SER A 73 0.073 9.287 -3.329 1.00 0.00 N ATOM 1144 CA SER A 73 -0.848 9.663 -2.274 1.00 0.00 C ATOM 1145 C SER A 73 -0.059 10.543 -1.300 1.00 0.00 C ATOM 1146 O SER A 73 0.552 10.052 -0.344 1.00 0.00 O ATOM 1147 CB SER A 73 -1.461 8.388 -1.676 1.00 0.00 C ATOM 1148 OG SER A 73 -2.485 8.659 -0.742 1.00 0.00 O ATOM 0 H SER A 73 1.035 9.174 -3.009 1.00 0.00 H new ATOM 0 HA SER A 73 -1.703 10.249 -2.613 1.00 0.00 H new ATOM 0 HB2 SER A 73 -1.863 7.772 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.677 7.807 -1.190 1.00 0.00 H new ATOM 0 HG SER A 73 -2.948 7.826 -0.514 1.00 0.00 H new