USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=17 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 55 MET CE :methyl 166:sc= -1.11 (180deg=-2.14!) USER MOD Set 2.1: A 34 SER OG : rot 180:sc= 0.68 USER MOD Set 2.2: A 37 GLN : amide:sc= 0.729 K(o=1.4,f=0.023) 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 19 ASN : amide:sc= -0.149 K(o=-0.15,f=-0.95) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0.493 (180deg=0.492) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 30 GLN : amide:sc= 0.569 K(o=0.57,f=-0.92) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0256) 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= 0.0102 USER MOD Single : A 49 LYS NZ :NH3+ -143:sc= 0.0983 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 59 SER OG : rot 180:sc= 0.1 USER MOD Single : A 60 MET CE :methyl -170:sc= -0.481 (180deg=-0.745) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 72:sc= 0.0965 USER MOD Single : A 73 SER OG : rot 37:sc= 0.648 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -7.191 6.232 -4.727 1.00 0.00 N ATOM 153 CA TYR A 13 -6.278 5.510 -3.837 1.00 0.00 C ATOM 154 C TYR A 13 -6.711 5.742 -2.383 1.00 0.00 C ATOM 155 O TYR A 13 -6.426 6.800 -1.803 1.00 0.00 O ATOM 156 CB TYR A 13 -4.824 5.974 -4.077 1.00 0.00 C ATOM 157 CG TYR A 13 -4.064 5.336 -5.239 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.674 5.097 -6.490 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.709 4.982 -5.063 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.963 4.471 -7.531 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.995 4.351 -6.096 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.622 4.078 -7.331 1.00 0.00 C ATOM 163 OH TYR A 13 -1.933 3.400 -8.289 1.00 0.00 O ATOM 0 HA TYR A 13 -6.319 4.441 -4.046 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.837 7.052 -4.235 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.257 5.792 -3.164 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.699 5.398 -6.650 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.217 5.198 -4.126 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.443 4.292 -8.482 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.962 4.074 -5.944 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.024 3.217 -7.971 1.00 0.00 H new ATOM 173 N ASP A 14 -7.381 4.749 -1.790 1.00 0.00 N ATOM 174 CA ASP A 14 -7.926 4.799 -0.432 1.00 0.00 C ATOM 175 C ASP A 14 -6.766 4.664 0.554 1.00 0.00 C ATOM 176 O ASP A 14 -6.197 3.580 0.659 1.00 0.00 O ATOM 177 CB ASP A 14 -8.928 3.653 -0.157 1.00 0.00 C ATOM 178 CG ASP A 14 -10.110 3.589 -1.115 1.00 0.00 C ATOM 179 OD1 ASP A 14 -10.959 4.504 -1.092 1.00 0.00 O ATOM 180 OD2 ASP A 14 -10.197 2.623 -1.908 1.00 0.00 O ATOM 0 H ASP A 14 -7.564 3.861 -2.257 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.456 5.745 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.393 2.704 -0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.308 3.759 0.859 1.00 0.00 H new ATOM 185 N LYS A 15 -6.367 5.717 1.278 1.00 0.00 N ATOM 186 CA LYS A 15 -5.243 5.630 2.232 1.00 0.00 C ATOM 187 C LYS A 15 -5.588 5.022 3.580 1.00 0.00 C ATOM 188 O LYS A 15 -4.691 4.553 4.272 1.00 0.00 O ATOM 189 CB LYS A 15 -4.566 6.991 2.476 1.00 0.00 C ATOM 190 CG LYS A 15 -5.524 8.188 2.535 1.00 0.00 C ATOM 191 CD LYS A 15 -4.836 9.449 3.078 1.00 0.00 C ATOM 192 CE LYS A 15 -5.210 9.608 4.563 1.00 0.00 C ATOM 193 NZ LYS A 15 -4.729 10.871 5.159 1.00 0.00 N ATOM 0 H LYS A 15 -6.801 6.639 1.225 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.555 4.950 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.011 6.942 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.838 7.166 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.915 8.389 1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.376 7.939 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.755 9.369 2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.151 10.326 2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.294 9.557 4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.798 8.770 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.014 10.914 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.692 10.913 5.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.142 11.676 4.646 1.00 0.00 H new ATOM 207 N GLU A 16 -6.857 5.038 3.959 1.00 0.00 N ATOM 208 CA GLU A 16 -7.316 4.824 5.326 1.00 0.00 C ATOM 209 C GLU A 16 -7.896 3.418 5.492 1.00 0.00 C ATOM 210 O GLU A 16 -8.214 3.001 6.609 1.00 0.00 O ATOM 211 CB GLU A 16 -8.337 5.920 5.692 1.00 0.00 C ATOM 212 CG GLU A 16 -9.367 6.147 4.576 1.00 0.00 C ATOM 213 CD GLU A 16 -10.529 7.091 4.885 1.00 0.00 C ATOM 214 OE1 GLU A 16 -11.039 7.150 6.028 1.00 0.00 O ATOM 215 OE2 GLU A 16 -11.022 7.732 3.930 1.00 0.00 O ATOM 0 H GLU A 16 -7.621 5.205 3.304 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.473 4.895 6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.854 5.641 6.610 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.810 6.853 5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.841 6.532 3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.782 5.179 4.296 1.00 0.00 H new ATOM 222 N LYS A 17 -8.013 2.661 4.399 1.00 0.00 N ATOM 223 CA LYS A 17 -8.442 1.271 4.425 1.00 0.00 C ATOM 224 C LYS A 17 -7.286 0.362 4.058 1.00 0.00 C ATOM 225 O LYS A 17 -6.407 0.751 3.288 1.00 0.00 O ATOM 226 CB LYS A 17 -9.683 1.057 3.548 1.00 0.00 C ATOM 227 CG LYS A 17 -9.361 0.776 2.078 1.00 0.00 C ATOM 228 CD LYS A 17 -10.575 0.878 1.147 1.00 0.00 C ATOM 229 CE LYS A 17 -11.607 -0.215 1.432 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.795 -0.086 0.568 1.00 0.00 N ATOM 0 H LYS A 17 -7.808 3.006 3.461 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.745 1.008 5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.260 0.224 3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.316 1.942 3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.598 1.478 1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.934 -0.223 1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.041 1.856 1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.245 0.804 0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.151 -1.193 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.911 -0.164 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.471 -0.844 0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.245 0.837 0.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.509 -0.160 -0.429 1.00 0.00 H new ATOM 244 N LEU A 18 -7.287 -0.851 4.597 1.00 0.00 N ATOM 245 CA LEU A 18 -6.252 -1.826 4.389 1.00 0.00 C ATOM 246 C LEU A 18 -6.518 -2.477 3.045 1.00 0.00 C ATOM 247 O LEU A 18 -7.325 -3.406 2.952 1.00 0.00 O ATOM 248 CB LEU A 18 -6.267 -2.823 5.562 1.00 0.00 C ATOM 249 CG LEU A 18 -6.386 -2.217 6.973 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.323 -1.161 7.240 1.00 0.00 C ATOM 251 CD2 LEU A 18 -7.749 -1.647 7.375 1.00 0.00 C ATOM 0 H LEU A 18 -8.035 -1.182 5.207 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.255 -1.387 4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.099 -3.512 5.415 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.352 -3.414 5.520 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.236 -3.097 7.598 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.449 -0.764 8.247 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.334 -1.609 7.148 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.424 -0.352 6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.694 -1.253 8.390 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.025 -0.846 6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.500 -2.436 7.332 1.00 0.00 H new ATOM 263 N ASN A 19 -5.911 -1.914 2.005 1.00 0.00 N ATOM 264 CA ASN A 19 -6.203 -2.216 0.603 1.00 0.00 C ATOM 265 C ASN A 19 -4.941 -2.532 -0.189 1.00 0.00 C ATOM 266 O ASN A 19 -5.027 -2.741 -1.397 1.00 0.00 O ATOM 267 CB ASN A 19 -6.964 -1.050 -0.053 1.00 0.00 C ATOM 268 CG ASN A 19 -8.313 -1.508 -0.584 1.00 0.00 C ATOM 269 OD1 ASN A 19 -9.143 -2.024 0.164 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.584 -1.302 -1.853 1.00 0.00 N ATOM 0 H ASN A 19 -5.179 -1.213 2.115 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.831 -3.107 0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.108 -0.251 0.674 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.370 -0.636 -0.868 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.493 -1.571 -2.231 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.886 -0.873 -2.461 1.00 0.00 H new ATOM 277 N TRP A 20 -3.784 -2.572 0.476 1.00 0.00 N ATOM 278 CA TRP A 20 -2.513 -2.888 -0.141 1.00 0.00 C ATOM 279 C TRP A 20 -1.925 -4.099 0.548 1.00 0.00 C ATOM 280 O TRP A 20 -2.071 -4.278 1.758 1.00 0.00 O ATOM 281 CB TRP A 20 -1.575 -1.688 -0.048 1.00 0.00 C ATOM 282 CG TRP A 20 -2.044 -0.526 -0.849 1.00 0.00 C ATOM 283 CD1 TRP A 20 -2.993 0.357 -0.470 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.637 -0.151 -2.194 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.215 1.248 -1.502 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.374 1.004 -2.573 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.718 -0.675 -3.128 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.165 1.637 -3.806 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.510 -0.062 -4.381 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.225 1.104 -4.709 1.00 0.00 C ATOM 0 H TRP A 20 -3.713 -2.381 1.475 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.654 -3.116 -1.197 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.478 -1.389 0.996 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.582 -1.981 -0.389 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.497 0.365 0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.912 1.993 -1.477 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.161 -1.566 -2.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.721 2.527 -4.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.193 -0.485 -5.083 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.052 1.592 -5.657 1.00 0.00 H new ATOM 301 N LEU A 21 -1.238 -4.915 -0.230 1.00 0.00 N ATOM 302 CA LEU A 21 -0.533 -6.105 0.183 1.00 0.00 C ATOM 303 C LEU A 21 0.941 -5.864 -0.122 1.00 0.00 C ATOM 304 O LEU A 21 1.269 -5.122 -1.048 1.00 0.00 O ATOM 305 CB LEU A 21 -1.054 -7.303 -0.627 1.00 0.00 C ATOM 306 CG LEU A 21 -2.547 -7.635 -0.422 1.00 0.00 C ATOM 307 CD1 LEU A 21 -3.020 -8.491 -1.599 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.799 -8.372 0.902 1.00 0.00 C ATOM 0 H LEU A 21 -1.155 -4.749 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.679 -6.317 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.884 -7.107 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.464 -8.182 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.107 -6.701 -0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.074 -8.735 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.886 -7.937 -2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.436 -9.411 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.863 -8.585 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.239 -9.307 0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.473 -7.747 1.734 1.00 0.00 H new ATOM 320 N TYR A 22 1.822 -6.520 0.624 1.00 0.00 N ATOM 321 CA TYR A 22 3.217 -6.708 0.290 1.00 0.00 C ATOM 322 C TYR A 22 3.605 -8.163 0.547 1.00 0.00 C ATOM 323 O TYR A 22 3.020 -8.853 1.397 1.00 0.00 O ATOM 324 CB TYR A 22 4.099 -5.730 1.081 1.00 0.00 C ATOM 325 CG TYR A 22 4.257 -5.971 2.575 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.230 -6.876 3.031 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.558 -5.185 3.510 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.500 -7.010 4.401 1.00 0.00 C ATOM 329 CE2 TYR A 22 3.838 -5.299 4.887 1.00 0.00 C ATOM 330 CZ TYR A 22 4.799 -6.232 5.340 1.00 0.00 C ATOM 331 OH TYR A 22 5.082 -6.382 6.663 1.00 0.00 O ATOM 0 H TYR A 22 1.567 -6.951 1.513 1.00 0.00 H new ATOM 0 HA TYR A 22 3.374 -6.493 -0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.093 -5.737 0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.694 -4.727 0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.777 -7.476 2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.803 -4.491 3.171 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.249 -7.713 4.736 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.318 -4.673 5.597 1.00 0.00 H new ATOM 0 HH TYR A 22 4.518 -5.777 7.189 1.00 0.00 H new ATOM 341 N LYS A 23 4.629 -8.619 -0.170 1.00 0.00 N ATOM 342 CA LYS A 23 5.403 -9.802 0.150 1.00 0.00 C ATOM 343 C LYS A 23 6.563 -9.339 1.000 1.00 0.00 C ATOM 344 O LYS A 23 7.255 -8.382 0.622 1.00 0.00 O ATOM 345 CB LYS A 23 5.966 -10.479 -1.103 1.00 0.00 C ATOM 346 CG LYS A 23 5.794 -11.990 -0.987 1.00 0.00 C ATOM 347 CD LYS A 23 6.568 -12.716 -2.091 1.00 0.00 C ATOM 348 CE LYS A 23 6.041 -14.150 -2.105 1.00 0.00 C ATOM 349 NZ LYS A 23 6.244 -14.852 -3.383 1.00 0.00 N ATOM 0 H LYS A 23 4.949 -8.154 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 23 4.764 -10.525 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.451 -10.111 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.021 -10.231 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.144 -12.326 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.736 -12.245 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.413 -12.235 -3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.640 -12.697 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.531 -14.714 -1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.976 -14.137 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.846 -15.811 -3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.768 -14.329 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.262 -14.913 -3.588 1.00 0.00 H new ATOM 363 N ASP A 24 6.732 -9.945 2.157 1.00 0.00 N ATOM 364 CA ASP A 24 7.869 -9.706 3.033 1.00 0.00 C ATOM 365 C ASP A 24 9.124 -10.392 2.441 1.00 0.00 C ATOM 366 O ASP A 24 9.050 -10.946 1.333 1.00 0.00 O ATOM 367 CB ASP A 24 7.448 -10.119 4.454 1.00 0.00 C ATOM 368 CG ASP A 24 7.504 -11.606 4.770 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.922 -12.404 3.904 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.118 -11.937 5.911 1.00 0.00 O ATOM 0 H ASP A 24 6.073 -10.631 2.525 1.00 0.00 H new ATOM 0 HA ASP A 24 8.161 -8.658 3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.086 -9.594 5.165 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.429 -9.772 4.623 1.00 0.00 H new ATOM 375 N PRO A 25 10.311 -10.336 3.076 1.00 0.00 N ATOM 376 CA PRO A 25 11.507 -10.960 2.520 1.00 0.00 C ATOM 377 C PRO A 25 11.512 -12.483 2.745 1.00 0.00 C ATOM 378 O PRO A 25 12.107 -13.218 1.950 1.00 0.00 O ATOM 379 CB PRO A 25 12.668 -10.260 3.229 1.00 0.00 C ATOM 380 CG PRO A 25 12.107 -9.935 4.610 1.00 0.00 C ATOM 381 CD PRO A 25 10.629 -9.660 4.327 1.00 0.00 C ATOM 0 HA PRO A 25 11.570 -10.846 1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.544 -10.905 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.975 -9.358 2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.237 -10.766 5.304 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.601 -9.070 5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.004 -10.032 5.138 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.443 -8.589 4.247 1.00 0.00 H new ATOM 389 N GLN A 26 10.805 -12.963 3.773 1.00 0.00 N ATOM 390 CA GLN A 26 10.608 -14.373 4.090 1.00 0.00 C ATOM 391 C GLN A 26 9.801 -15.068 2.979 1.00 0.00 C ATOM 392 O GLN A 26 9.949 -16.275 2.769 1.00 0.00 O ATOM 393 CB GLN A 26 9.903 -14.459 5.459 1.00 0.00 C ATOM 394 CG GLN A 26 10.815 -14.071 6.633 1.00 0.00 C ATOM 395 CD GLN A 26 10.159 -14.315 7.991 1.00 0.00 C ATOM 396 OE1 GLN A 26 9.556 -15.355 8.227 1.00 0.00 O ATOM 397 NE2 GLN A 26 10.289 -13.399 8.935 1.00 0.00 N ATOM 0 H GLN A 26 10.334 -12.346 4.435 1.00 0.00 H new ATOM 0 HA GLN A 26 11.565 -14.892 4.148 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.031 -13.805 5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.539 -15.475 5.610 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.741 -14.642 6.573 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.084 -13.018 6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.791 -12.533 8.739 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.887 -13.558 9.859 1.00 0.00 H new ATOM 406 N GLY A 27 9.017 -14.313 2.208 1.00 0.00 N ATOM 407 CA GLY A 27 8.204 -14.787 1.099 1.00 0.00 C ATOM 408 C GLY A 27 6.729 -14.888 1.480 1.00 0.00 C ATOM 409 O GLY A 27 5.931 -15.368 0.675 1.00 0.00 O ATOM 0 H GLY A 27 8.931 -13.307 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.315 -14.110 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.564 -15.764 0.776 1.00 0.00 H new ATOM 413 N LEU A 28 6.347 -14.450 2.677 1.00 0.00 N ATOM 414 CA LEU A 28 4.968 -14.447 3.124 1.00 0.00 C ATOM 415 C LEU A 28 4.288 -13.217 2.542 1.00 0.00 C ATOM 416 O LEU A 28 4.808 -12.102 2.633 1.00 0.00 O ATOM 417 CB LEU A 28 4.895 -14.418 4.660 1.00 0.00 C ATOM 418 CG LEU A 28 5.354 -15.675 5.421 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.861 -16.980 4.788 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.863 -15.710 5.604 1.00 0.00 C ATOM 0 H LEU A 28 7.000 -14.083 3.369 1.00 0.00 H new ATOM 0 HA LEU A 28 4.466 -15.354 2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.494 -13.577 5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.863 -14.213 4.943 1.00 0.00 H new ATOM 0 HG LEU A 28 4.889 -15.602 6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.220 -17.827 5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.771 -16.987 4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.241 -17.056 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.143 -16.614 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.348 -15.707 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.181 -14.834 6.170 1.00 0.00 H new ATOM 432 N VAL A 29 3.106 -13.394 1.959 1.00 0.00 N ATOM 433 CA VAL A 29 2.165 -12.299 1.779 1.00 0.00 C ATOM 434 C VAL A 29 1.599 -12.016 3.165 1.00 0.00 C ATOM 435 O VAL A 29 0.943 -12.871 3.756 1.00 0.00 O ATOM 436 CB VAL A 29 1.083 -12.650 0.742 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.084 -11.497 0.549 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.747 -12.926 -0.610 1.00 0.00 C ATOM 0 H VAL A 29 2.778 -14.292 1.602 1.00 0.00 H new ATOM 0 HA VAL A 29 2.645 -11.407 1.376 1.00 0.00 H new ATOM 0 HB VAL A 29 0.548 -13.526 1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.664 -11.783 -0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.408 -11.279 1.497 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.615 -10.610 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.983 -13.175 -1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.290 -12.039 -0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.441 -13.761 -0.511 1.00 0.00 H new ATOM 448 N GLN A 30 1.917 -10.851 3.713 1.00 0.00 N ATOM 449 CA GLN A 30 1.403 -10.398 5.006 1.00 0.00 C ATOM 450 C GLN A 30 -0.017 -9.818 4.812 1.00 0.00 C ATOM 451 O GLN A 30 -0.658 -10.079 3.785 1.00 0.00 O ATOM 452 CB GLN A 30 2.434 -9.399 5.577 1.00 0.00 C ATOM 453 CG GLN A 30 3.761 -10.068 5.992 1.00 0.00 C ATOM 454 CD GLN A 30 3.599 -11.126 7.091 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.643 -11.089 7.862 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.511 -12.080 7.187 1.00 0.00 N ATOM 0 H GLN A 30 2.547 -10.183 3.269 1.00 0.00 H new ATOM 0 HA GLN A 30 1.290 -11.205 5.730 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.639 -8.632 4.831 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.002 -8.895 6.442 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.213 -10.533 5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.453 -9.300 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.300 -12.099 6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.425 -12.797 7.908 1.00 0.00 H new ATOM 465 N GLY A 31 -0.512 -8.981 5.723 1.00 0.00 N ATOM 466 CA GLY A 31 -1.409 -7.893 5.330 1.00 0.00 C ATOM 467 C GLY A 31 -2.871 -8.294 5.147 1.00 0.00 C ATOM 468 O GLY A 31 -3.250 -9.410 5.517 1.00 0.00 O ATOM 0 H GLY A 31 -0.312 -9.032 6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.355 -7.108 6.084 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.047 -7.463 4.396 1.00 0.00 H new ATOM 472 N PRO A 32 -3.706 -7.398 4.579 1.00 0.00 N ATOM 473 CA PRO A 32 -3.339 -6.114 3.967 1.00 0.00 C ATOM 474 C PRO A 32 -3.050 -4.998 4.986 1.00 0.00 C ATOM 475 O PRO A 32 -3.235 -5.182 6.191 1.00 0.00 O ATOM 476 CB PRO A 32 -4.532 -5.757 3.072 1.00 0.00 C ATOM 477 CG PRO A 32 -5.718 -6.358 3.818 1.00 0.00 C ATOM 478 CD PRO A 32 -5.128 -7.640 4.398 1.00 0.00 C ATOM 0 HA PRO A 32 -2.404 -6.208 3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.637 -4.679 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.427 -6.181 2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.087 -5.692 4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.556 -6.562 3.151 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.602 -7.890 5.347 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.295 -8.482 3.726 1.00 0.00 H new ATOM 486 N PHE A 33 -2.621 -3.833 4.486 1.00 0.00 N ATOM 487 CA PHE A 33 -2.254 -2.637 5.240 1.00 0.00 C ATOM 488 C PHE A 33 -2.743 -1.374 4.528 1.00 0.00 C ATOM 489 O PHE A 33 -3.127 -1.431 3.353 1.00 0.00 O ATOM 490 CB PHE A 33 -0.733 -2.586 5.393 1.00 0.00 C ATOM 491 CG PHE A 33 -0.197 -3.785 6.132 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.470 -3.922 7.502 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.509 -4.787 5.445 1.00 0.00 C ATOM 494 CE1 PHE A 33 -0.044 -5.079 8.183 1.00 0.00 C ATOM 495 CE2 PHE A 33 0.980 -5.911 6.140 1.00 0.00 C ATOM 496 CZ PHE A 33 0.705 -6.058 7.508 1.00 0.00 C ATOM 0 H PHE A 33 -2.516 -3.696 3.481 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.726 -2.682 6.222 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.272 -2.532 4.407 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.453 -1.677 5.926 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.003 -3.145 8.030 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.689 -4.692 4.384 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.293 -5.214 9.225 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.555 -6.664 5.621 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.069 -6.923 8.042 1.00 0.00 H new ATOM 506 N SER A 34 -2.746 -0.237 5.236 1.00 0.00 N ATOM 507 CA SER A 34 -3.090 1.060 4.674 1.00 0.00 C ATOM 508 C SER A 34 -1.843 1.773 4.153 1.00 0.00 C ATOM 509 O SER A 34 -0.758 1.599 4.710 1.00 0.00 O ATOM 510 CB SER A 34 -3.844 1.942 5.688 1.00 0.00 C ATOM 511 OG SER A 34 -3.650 1.603 7.050 1.00 0.00 O ATOM 0 H SER A 34 -2.506 -0.200 6.227 1.00 0.00 H new ATOM 0 HA SER A 34 -3.762 0.884 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.537 2.978 5.542 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.910 1.891 5.467 1.00 0.00 H new ATOM 0 HG SER A 34 -4.164 2.216 7.616 1.00 0.00 H new ATOM 517 N LEU A 35 -2.016 2.650 3.157 1.00 0.00 N ATOM 518 CA LEU A 35 -0.975 3.530 2.621 1.00 0.00 C ATOM 519 C LEU A 35 -0.296 4.297 3.747 1.00 0.00 C ATOM 520 O LEU A 35 0.926 4.386 3.780 1.00 0.00 O ATOM 521 CB LEU A 35 -1.557 4.542 1.616 1.00 0.00 C ATOM 522 CG LEU A 35 -1.988 3.924 0.275 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.748 4.914 -0.609 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.759 3.470 -0.503 1.00 0.00 C ATOM 0 H LEU A 35 -2.914 2.769 2.688 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.250 2.898 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.418 5.033 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.813 5.315 1.424 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.644 3.088 0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.029 4.427 -1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.646 5.250 -0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.112 5.772 -0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.070 3.033 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.112 4.326 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.215 2.726 0.078 1.00 0.00 H new ATOM 536 N THR A 36 -1.081 4.840 4.675 1.00 0.00 N ATOM 537 CA THR A 36 -0.574 5.619 5.791 1.00 0.00 C ATOM 538 C THR A 36 0.353 4.775 6.674 1.00 0.00 C ATOM 539 O THR A 36 1.429 5.252 7.043 1.00 0.00 O ATOM 540 CB THR A 36 -1.788 6.164 6.556 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.611 6.889 5.659 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.401 7.112 7.681 1.00 0.00 C ATOM 0 H THR A 36 -2.097 4.748 4.669 1.00 0.00 H new ATOM 0 HA THR A 36 0.036 6.452 5.443 1.00 0.00 H new ATOM 0 HB THR A 36 -2.300 5.304 6.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.390 7.239 6.140 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.301 7.465 8.185 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.766 6.589 8.396 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.859 7.963 7.269 1.00 0.00 H new ATOM 550 N GLN A 37 -0.027 3.527 6.977 1.00 0.00 N ATOM 551 CA GLN A 37 0.790 2.628 7.786 1.00 0.00 C ATOM 552 C GLN A 37 2.056 2.238 7.034 1.00 0.00 C ATOM 553 O GLN A 37 3.148 2.286 7.593 1.00 0.00 O ATOM 554 CB GLN A 37 -0.011 1.388 8.226 1.00 0.00 C ATOM 555 CG GLN A 37 -1.072 1.848 9.230 1.00 0.00 C ATOM 556 CD GLN A 37 -1.707 0.675 9.945 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.160 0.155 10.912 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.857 0.211 9.494 1.00 0.00 N ATOM 0 H GLN A 37 -0.908 3.118 6.667 1.00 0.00 H new ATOM 0 HA GLN A 37 1.086 3.157 8.692 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.481 0.911 7.365 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.649 0.648 8.679 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.617 2.517 9.960 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.842 2.419 8.711 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.304 0.650 8.689 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.299 -0.587 9.950 1.00 0.00 H new ATOM 567 N LEU A 38 1.921 1.900 5.752 1.00 0.00 N ATOM 568 CA LEU A 38 3.042 1.530 4.903 1.00 0.00 C ATOM 569 C LEU A 38 4.035 2.688 4.798 1.00 0.00 C ATOM 570 O LEU A 38 5.231 2.447 4.935 1.00 0.00 O ATOM 571 CB LEU A 38 2.526 1.049 3.534 1.00 0.00 C ATOM 572 CG LEU A 38 1.796 -0.311 3.618 1.00 0.00 C ATOM 573 CD1 LEU A 38 0.990 -0.585 2.349 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.760 -1.483 3.836 1.00 0.00 C ATOM 0 H LEU A 38 1.020 1.877 5.274 1.00 0.00 H new ATOM 0 HA LEU A 38 3.586 0.697 5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.848 1.796 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.365 0.965 2.843 1.00 0.00 H new ATOM 0 HG LEU A 38 1.131 -0.237 4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.488 -1.548 2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.247 0.201 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.660 -0.603 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.195 -2.414 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.466 -1.532 3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.305 -1.337 4.769 1.00 0.00 H new ATOM 586 N LYS A 39 3.581 3.941 4.638 1.00 0.00 N ATOM 587 CA LYS A 39 4.478 5.095 4.729 1.00 0.00 C ATOM 588 C LYS A 39 5.134 5.146 6.099 1.00 0.00 C ATOM 589 O LYS A 39 6.353 5.294 6.143 1.00 0.00 O ATOM 590 CB LYS A 39 3.792 6.440 4.404 1.00 0.00 C ATOM 591 CG LYS A 39 4.832 7.576 4.574 1.00 0.00 C ATOM 592 CD LYS A 39 4.503 8.895 3.861 1.00 0.00 C ATOM 593 CE LYS A 39 3.888 9.977 4.757 1.00 0.00 C ATOM 594 NZ LYS A 39 4.808 10.511 5.791 1.00 0.00 N ATOM 0 H LYS A 39 2.607 4.176 4.447 1.00 0.00 H new ATOM 0 HA LYS A 39 5.240 4.953 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.404 6.431 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.942 6.602 5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.949 7.780 5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.795 7.219 4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.417 9.288 3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.814 8.687 3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.548 10.801 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.006 9.566 5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.365 11.326 6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.007 9.771 6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.697 10.811 5.343 1.00 0.00 H new ATOM 608 N ALA A 40 4.376 5.073 7.190 1.00 0.00 N ATOM 609 CA ALA A 40 4.917 5.291 8.523 1.00 0.00 C ATOM 610 C ALA A 40 6.030 4.287 8.823 1.00 0.00 C ATOM 611 O ALA A 40 7.053 4.652 9.401 1.00 0.00 O ATOM 612 CB ALA A 40 3.809 5.203 9.574 1.00 0.00 C ATOM 0 H ALA A 40 3.378 4.863 7.173 1.00 0.00 H new ATOM 0 HA ALA A 40 5.344 6.293 8.561 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.233 5.369 10.564 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.054 5.962 9.371 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.350 4.215 9.537 1.00 0.00 H new ATOM 618 N TRP A 41 5.845 3.041 8.402 1.00 0.00 N ATOM 619 CA TRP A 41 6.834 1.991 8.520 1.00 0.00 C ATOM 620 C TRP A 41 8.041 2.224 7.616 1.00 0.00 C ATOM 621 O TRP A 41 9.160 2.036 8.081 1.00 0.00 O ATOM 622 CB TRP A 41 6.148 0.667 8.215 1.00 0.00 C ATOM 623 CG TRP A 41 5.230 0.154 9.279 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.329 0.343 10.618 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.092 -0.724 9.089 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.349 -0.385 11.261 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.575 -1.083 10.366 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.474 -1.275 7.953 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.518 -1.986 10.516 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.407 -2.180 8.087 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.950 -2.550 9.366 1.00 0.00 C ATOM 0 H TRP A 41 4.980 2.732 7.959 1.00 0.00 H new ATOM 0 HA TRP A 41 7.232 1.981 9.535 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.579 0.777 7.292 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.915 -0.085 8.029 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.062 0.968 11.106 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.216 -0.403 12.272 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.822 -1.000 6.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.147 -2.243 11.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.937 -2.592 7.207 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.155 -3.275 9.462 1.00 0.00 H new ATOM 642 N SER A 42 7.850 2.649 6.366 1.00 0.00 N ATOM 643 CA SER A 42 8.950 2.976 5.461 1.00 0.00 C ATOM 644 C SER A 42 9.781 4.136 6.031 1.00 0.00 C ATOM 645 O SER A 42 11.010 4.101 6.004 1.00 0.00 O ATOM 646 CB SER A 42 8.376 3.309 4.076 1.00 0.00 C ATOM 647 OG SER A 42 9.251 2.922 3.036 1.00 0.00 O ATOM 0 H SER A 42 6.926 2.776 5.953 1.00 0.00 H new ATOM 0 HA SER A 42 9.619 2.121 5.360 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.417 2.806 3.950 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.185 4.380 4.010 1.00 0.00 H new ATOM 0 HG SER A 42 8.851 3.148 2.171 1.00 0.00 H new ATOM 653 N ASP A 43 9.122 5.148 6.589 1.00 0.00 N ATOM 654 CA ASP A 43 9.714 6.304 7.258 1.00 0.00 C ATOM 655 C ASP A 43 10.484 5.903 8.527 1.00 0.00 C ATOM 656 O ASP A 43 11.461 6.552 8.907 1.00 0.00 O ATOM 657 CB ASP A 43 8.577 7.279 7.577 1.00 0.00 C ATOM 658 CG ASP A 43 9.051 8.443 8.433 1.00 0.00 C ATOM 659 OD1 ASP A 43 9.603 9.415 7.868 1.00 0.00 O ATOM 660 OD2 ASP A 43 8.828 8.385 9.663 1.00 0.00 O ATOM 0 H ASP A 43 8.103 5.186 6.586 1.00 0.00 H new ATOM 0 HA ASP A 43 10.448 6.775 6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.155 7.660 6.647 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.779 6.748 8.096 1.00 0.00 H new ATOM 665 N ALA A 44 10.097 4.789 9.151 1.00 0.00 N ATOM 666 CA ALA A 44 10.805 4.144 10.250 1.00 0.00 C ATOM 667 C ALA A 44 11.651 2.960 9.754 1.00 0.00 C ATOM 668 O ALA A 44 12.026 2.103 10.553 1.00 0.00 O ATOM 669 CB ALA A 44 9.797 3.759 11.339 1.00 0.00 C ATOM 0 H ALA A 44 9.245 4.293 8.890 1.00 0.00 H new ATOM 0 HA ALA A 44 11.518 4.840 10.691 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.320 3.276 12.164 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.294 4.655 11.703 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.059 3.072 10.925 1.00 0.00 H new ATOM 675 N GLU A 45 11.975 2.914 8.459 1.00 0.00 N ATOM 676 CA GLU A 45 12.911 1.999 7.802 1.00 0.00 C ATOM 677 C GLU A 45 12.637 0.504 8.043 1.00 0.00 C ATOM 678 O GLU A 45 13.530 -0.323 7.869 1.00 0.00 O ATOM 679 CB GLU A 45 14.359 2.425 8.108 1.00 0.00 C ATOM 680 CG GLU A 45 14.679 3.842 7.591 1.00 0.00 C ATOM 681 CD GLU A 45 16.002 3.935 6.822 1.00 0.00 C ATOM 682 OE1 GLU A 45 17.032 3.389 7.286 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.019 4.560 5.734 1.00 0.00 O ATOM 0 H GLU A 45 11.558 3.564 7.793 1.00 0.00 H new ATOM 0 HA GLU A 45 12.747 2.093 6.729 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.525 2.388 9.185 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.048 1.712 7.655 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.868 4.174 6.942 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.712 4.529 8.437 1.00 0.00 H new ATOM 690 N TYR A 46 11.397 0.125 8.376 1.00 0.00 N ATOM 691 CA TYR A 46 10.978 -1.275 8.513 1.00 0.00 C ATOM 692 C TYR A 46 11.024 -2.051 7.191 1.00 0.00 C ATOM 693 O TYR A 46 10.774 -3.257 7.190 1.00 0.00 O ATOM 694 CB TYR A 46 9.553 -1.347 9.091 1.00 0.00 C ATOM 695 CG TYR A 46 9.483 -1.155 10.590 1.00 0.00 C ATOM 696 CD1 TYR A 46 9.789 -2.234 11.439 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.186 0.105 11.142 1.00 0.00 C ATOM 698 CE1 TYR A 46 9.818 -2.054 12.831 1.00 0.00 C ATOM 699 CE2 TYR A 46 9.208 0.293 12.536 1.00 0.00 C ATOM 700 CZ TYR A 46 9.539 -0.786 13.387 1.00 0.00 C ATOM 701 OH TYR A 46 9.639 -0.591 14.727 1.00 0.00 O ATOM 0 H TYR A 46 10.647 0.791 8.560 1.00 0.00 H new ATOM 0 HA TYR A 46 11.691 -1.744 9.191 1.00 0.00 H new ATOM 0 HB2 TYR A 46 8.938 -0.587 8.609 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.119 -2.315 8.839 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.003 -3.205 11.018 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.940 0.932 10.492 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.054 -2.886 13.478 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.972 1.260 12.955 1.00 0.00 H new ATOM 0 HH TYR A 46 9.414 0.339 14.940 1.00 0.00 H new ATOM 711 N PHE A 47 11.317 -1.399 6.066 1.00 0.00 N ATOM 712 CA PHE A 47 11.203 -1.938 4.725 1.00 0.00 C ATOM 713 C PHE A 47 12.494 -1.647 3.958 1.00 0.00 C ATOM 714 O PHE A 47 13.351 -0.888 4.418 1.00 0.00 O ATOM 715 CB PHE A 47 9.953 -1.336 4.055 1.00 0.00 C ATOM 716 CG PHE A 47 8.608 -1.680 4.691 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.370 -2.950 5.258 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.557 -0.740 4.670 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.108 -3.280 5.774 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.286 -1.080 5.159 1.00 0.00 C ATOM 721 CZ PHE A 47 6.059 -2.354 5.703 1.00 0.00 C ATOM 0 H PHE A 47 11.655 -0.437 6.073 1.00 0.00 H new ATOM 0 HA PHE A 47 11.076 -3.021 4.738 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.059 -0.251 4.047 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.932 -1.662 3.015 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.169 -3.676 5.295 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.731 0.250 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.945 -4.247 6.226 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.482 -0.361 5.117 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.077 -2.620 6.066 1.00 0.00 H new ATOM 731 N THR A 48 12.647 -2.283 2.801 1.00 0.00 N ATOM 732 CA THR A 48 13.881 -2.301 2.029 1.00 0.00 C ATOM 733 C THR A 48 13.837 -1.221 0.939 1.00 0.00 C ATOM 734 O THR A 48 12.807 -0.589 0.709 1.00 0.00 O ATOM 735 CB THR A 48 14.066 -3.734 1.485 1.00 0.00 C ATOM 736 OG1 THR A 48 12.903 -4.171 0.806 1.00 0.00 O ATOM 737 CG2 THR A 48 14.339 -4.712 2.635 1.00 0.00 C ATOM 0 H THR A 48 11.894 -2.814 2.364 1.00 0.00 H new ATOM 0 HA THR A 48 14.750 -2.057 2.640 1.00 0.00 H new ATOM 0 HB THR A 48 14.911 -3.714 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.043 -5.080 0.469 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.467 -5.718 2.235 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.246 -4.412 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.498 -4.702 3.329 1.00 0.00 H new ATOM 745 N LYS A 49 14.958 -1.027 0.229 1.00 0.00 N ATOM 746 CA LYS A 49 15.053 -0.148 -0.947 1.00 0.00 C ATOM 747 C LYS A 49 14.609 -0.882 -2.224 1.00 0.00 C ATOM 748 O LYS A 49 14.839 -0.401 -3.338 1.00 0.00 O ATOM 749 CB LYS A 49 16.488 0.415 -1.061 1.00 0.00 C ATOM 750 CG LYS A 49 16.722 1.699 -0.247 1.00 0.00 C ATOM 751 CD LYS A 49 16.606 1.535 1.270 1.00 0.00 C ATOM 752 CE LYS A 49 17.110 2.802 1.973 1.00 0.00 C ATOM 753 NZ LYS A 49 16.834 2.780 3.423 1.00 0.00 N ATOM 0 H LYS A 49 15.840 -1.484 0.460 1.00 0.00 H new ATOM 0 HA LYS A 49 14.371 0.694 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.194 -0.347 -0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 49 16.706 0.617 -2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 49 17.715 2.083 -0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 49 16.004 2.452 -0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 49 15.569 1.344 1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.187 0.672 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 49 18.183 2.904 1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 49 16.636 3.676 1.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 16.585 3.738 3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 16.042 2.134 3.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 17.680 2.453 3.932 1.00 0.00 H new ATOM 767 N GLN A 50 14.067 -2.095 -2.091 1.00 0.00 N ATOM 768 CA GLN A 50 13.587 -2.947 -3.177 1.00 0.00 C ATOM 769 C GLN A 50 12.203 -3.508 -2.802 1.00 0.00 C ATOM 770 O GLN A 50 11.835 -4.601 -3.235 1.00 0.00 O ATOM 771 CB GLN A 50 14.618 -4.055 -3.464 1.00 0.00 C ATOM 772 CG GLN A 50 15.959 -3.487 -3.952 1.00 0.00 C ATOM 773 CD GLN A 50 17.122 -4.473 -3.916 1.00 0.00 C ATOM 774 OE1 GLN A 50 18.032 -4.346 -3.101 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.187 -5.430 -4.824 1.00 0.00 N ATOM 0 H GLN A 50 13.946 -2.530 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 50 13.473 -2.372 -4.096 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.781 -4.641 -2.559 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.218 -4.735 -4.216 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.836 -3.129 -4.974 1.00 0.00 H new ATOM 0 HG3 GLN A 50 16.215 -2.622 -3.340 1.00 0.00 H new ATOM 0 HE21 GLN A 50 16.434 -5.540 -5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 50 17.990 -6.059 -4.846 1.00 0.00 H new ATOM 784 N PHE A 51 11.467 -2.796 -1.954 1.00 0.00 N ATOM 785 CA PHE A 51 10.199 -3.221 -1.388 1.00 0.00 C ATOM 786 C PHE A 51 9.065 -2.856 -2.336 1.00 0.00 C ATOM 787 O PHE A 51 9.027 -1.743 -2.883 1.00 0.00 O ATOM 788 CB PHE A 51 10.016 -2.508 -0.047 1.00 0.00 C ATOM 789 CG PHE A 51 8.965 -3.130 0.837 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.310 -4.161 1.730 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.645 -2.654 0.788 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.339 -4.683 2.598 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.678 -3.164 1.664 1.00 0.00 C ATOM 794 CZ PHE A 51 7.034 -4.161 2.583 1.00 0.00 C ATOM 0 H PHE A 51 11.752 -1.871 -1.632 1.00 0.00 H new ATOM 0 HA PHE A 51 10.190 -4.301 -1.241 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.968 -2.504 0.484 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.751 -1.467 -0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.318 -4.549 1.747 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.374 -1.892 0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.594 -5.484 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.665 -2.791 1.632 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.301 -4.531 3.284 1.00 0.00 H new ATOM 804 N ARG A 52 8.109 -3.769 -2.520 1.00 0.00 N ATOM 805 CA ARG A 52 6.959 -3.549 -3.380 1.00 0.00 C ATOM 806 C ARG A 52 5.645 -3.805 -2.679 1.00 0.00 C ATOM 807 O ARG A 52 5.597 -4.445 -1.628 1.00 0.00 O ATOM 808 CB ARG A 52 7.066 -4.419 -4.632 1.00 0.00 C ATOM 809 CG ARG A 52 8.161 -3.909 -5.566 1.00 0.00 C ATOM 810 CD ARG A 52 9.375 -4.832 -5.592 1.00 0.00 C ATOM 811 NE ARG A 52 10.130 -4.685 -6.844 1.00 0.00 N ATOM 812 CZ ARG A 52 11.408 -5.024 -7.028 1.00 0.00 C ATOM 813 NH1 ARG A 52 12.151 -5.427 -6.004 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.930 -4.938 -8.243 1.00 0.00 N ATOM 0 H ARG A 52 8.117 -4.685 -2.071 1.00 0.00 H new ATOM 0 HA ARG A 52 6.968 -2.496 -3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.279 -5.449 -4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.111 -4.425 -5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.759 -3.812 -6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.471 -2.913 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.024 -4.608 -4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.051 -5.867 -5.480 1.00 0.00 H new ATOM 0 HE ARG A 52 9.634 -4.289 -7.643 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.746 -5.479 -5.069 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.127 -5.684 -6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.357 -4.616 -9.023 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.905 -5.194 -8.398 1.00 0.00 H new ATOM 828 N VAL A 53 4.587 -3.312 -3.309 1.00 0.00 N ATOM 829 CA VAL A 53 3.218 -3.373 -2.850 1.00 0.00 C ATOM 830 C VAL A 53 2.317 -3.568 -4.065 1.00 0.00 C ATOM 831 O VAL A 53 2.658 -3.139 -5.170 1.00 0.00 O ATOM 832 CB VAL A 53 2.868 -2.077 -2.083 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.614 -2.006 -0.746 1.00 0.00 C ATOM 834 CG2 VAL A 53 3.167 -0.804 -2.900 1.00 0.00 C ATOM 0 H VAL A 53 4.673 -2.832 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 53 3.074 -4.208 -2.164 1.00 0.00 H new ATOM 0 HB VAL A 53 1.794 -2.117 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.348 -1.084 -0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.337 -2.861 -0.129 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.689 -2.023 -0.928 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.902 0.076 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 53 4.228 -0.770 -3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.582 -0.816 -3.820 1.00 0.00 H new ATOM 844 N TRP A 54 1.156 -4.180 -3.862 1.00 0.00 N ATOM 845 CA TRP A 54 0.107 -4.294 -4.863 1.00 0.00 C ATOM 846 C TRP A 54 -1.236 -4.113 -4.167 1.00 0.00 C ATOM 847 O TRP A 54 -1.327 -4.274 -2.948 1.00 0.00 O ATOM 848 CB TRP A 54 0.228 -5.637 -5.598 1.00 0.00 C ATOM 849 CG TRP A 54 0.106 -6.906 -4.805 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.961 -7.735 -4.809 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.117 -7.573 -3.992 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.672 -8.872 -4.082 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.594 -8.819 -3.541 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.446 -7.275 -3.629 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.347 -9.705 -2.756 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.233 -8.186 -2.908 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.677 -9.394 -2.450 1.00 0.00 C ATOM 0 H TRP A 54 0.914 -4.621 -2.974 1.00 0.00 H new ATOM 0 HA TRP A 54 0.200 -3.520 -5.625 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.536 -5.658 -6.375 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.195 -5.653 -6.101 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.899 -7.538 -5.306 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.315 -9.654 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.869 -6.323 -3.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.904 -10.620 -2.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.269 -7.959 -2.704 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.273 -10.078 -1.865 1.00 0.00 H new ATOM 868 N MET A 55 -2.278 -3.756 -4.912 1.00 0.00 N ATOM 869 CA MET A 55 -3.604 -3.617 -4.326 1.00 0.00 C ATOM 870 C MET A 55 -4.193 -4.998 -4.039 1.00 0.00 C ATOM 871 O MET A 55 -3.804 -6.002 -4.641 1.00 0.00 O ATOM 872 CB MET A 55 -4.503 -2.799 -5.255 1.00 0.00 C ATOM 873 CG MET A 55 -4.158 -1.314 -5.229 1.00 0.00 C ATOM 874 SD MET A 55 -5.184 -0.347 -6.365 1.00 0.00 S ATOM 875 CE MET A 55 -4.116 1.100 -6.506 1.00 0.00 C ATOM 0 H MET A 55 -2.230 -3.560 -5.912 1.00 0.00 H new ATOM 0 HA MET A 55 -3.532 -3.082 -3.379 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.408 -3.175 -6.274 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.544 -2.934 -4.962 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.284 -0.932 -4.216 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.108 -1.183 -5.491 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.440 1.711 -7.349 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.175 1.686 -5.589 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.087 0.778 -6.666 1.00 0.00 H new ATOM 885 N THR A 56 -5.156 -5.056 -3.120 1.00 0.00 N ATOM 886 CA THR A 56 -5.797 -6.293 -2.730 1.00 0.00 C ATOM 887 C THR A 56 -6.418 -6.972 -3.955 1.00 0.00 C ATOM 888 O THR A 56 -7.131 -6.328 -4.735 1.00 0.00 O ATOM 889 CB THR A 56 -6.797 -6.023 -1.598 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.578 -4.857 -1.823 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.089 -5.863 -0.249 1.00 0.00 C ATOM 0 H THR A 56 -5.509 -4.236 -2.627 1.00 0.00 H new ATOM 0 HA THR A 56 -5.063 -6.995 -2.334 1.00 0.00 H new ATOM 0 HB THR A 56 -7.453 -6.893 -1.580 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.199 -4.730 -1.076 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.828 -5.673 0.529 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.542 -6.776 -0.015 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.393 -5.026 -0.301 1.00 0.00 H new ATOM 899 N GLY A 57 -6.131 -8.262 -4.135 1.00 0.00 N ATOM 900 CA GLY A 57 -6.711 -9.066 -5.195 1.00 0.00 C ATOM 901 C GLY A 57 -6.099 -8.826 -6.571 1.00 0.00 C ATOM 902 O GLY A 57 -6.509 -9.509 -7.513 1.00 0.00 O ATOM 0 H GLY A 57 -5.482 -8.777 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.599 -10.120 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.781 -8.863 -5.246 1.00 0.00 H new ATOM 906 N GLU A 58 -5.156 -7.889 -6.705 1.00 0.00 N ATOM 907 CA GLU A 58 -4.323 -7.789 -7.892 1.00 0.00 C ATOM 908 C GLU A 58 -3.203 -8.828 -7.789 1.00 0.00 C ATOM 909 O GLU A 58 -2.972 -9.426 -6.730 1.00 0.00 O ATOM 910 CB GLU A 58 -3.722 -6.388 -8.032 1.00 0.00 C ATOM 911 CG GLU A 58 -4.785 -5.282 -8.116 1.00 0.00 C ATOM 912 CD GLU A 58 -4.211 -3.963 -8.646 1.00 0.00 C ATOM 913 OE1 GLU A 58 -2.972 -3.811 -8.721 1.00 0.00 O ATOM 914 OE2 GLU A 58 -4.999 -3.038 -8.956 1.00 0.00 O ATOM 0 H GLU A 58 -4.954 -7.185 -5.995 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.936 -7.976 -8.774 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.069 -6.192 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.099 -6.354 -8.926 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.597 -5.610 -8.766 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.214 -5.118 -7.128 1.00 0.00 H new ATOM 921 N SER A 59 -2.494 -9.061 -8.889 1.00 0.00 N ATOM 922 CA SER A 59 -1.446 -10.058 -8.942 1.00 0.00 C ATOM 923 C SER A 59 -0.176 -9.483 -8.317 1.00 0.00 C ATOM 924 O SER A 59 0.172 -8.319 -8.521 1.00 0.00 O ATOM 925 CB SER A 59 -1.231 -10.524 -10.391 1.00 0.00 C ATOM 926 OG SER A 59 -1.986 -9.797 -11.351 1.00 0.00 O ATOM 0 H SER A 59 -2.635 -8.560 -9.766 1.00 0.00 H new ATOM 0 HA SER A 59 -1.732 -10.939 -8.367 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.172 -10.438 -10.636 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.490 -11.580 -10.464 1.00 0.00 H new ATOM 0 HG SER A 59 -1.798 -10.146 -12.247 1.00 0.00 H new ATOM 932 N MET A 60 0.580 -10.331 -7.625 1.00 0.00 N ATOM 933 CA MET A 60 1.861 -9.973 -7.023 1.00 0.00 C ATOM 934 C MET A 60 2.869 -9.484 -8.070 1.00 0.00 C ATOM 935 O MET A 60 3.777 -8.705 -7.793 1.00 0.00 O ATOM 936 CB MET A 60 2.388 -11.233 -6.343 1.00 0.00 C ATOM 937 CG MET A 60 3.626 -10.941 -5.506 1.00 0.00 C ATOM 938 SD MET A 60 4.392 -12.425 -4.801 1.00 0.00 S ATOM 939 CE MET A 60 2.992 -13.144 -3.897 1.00 0.00 C ATOM 0 H MET A 60 0.315 -11.303 -7.464 1.00 0.00 H new ATOM 0 HA MET A 60 1.725 -9.154 -6.316 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.610 -11.657 -5.708 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.627 -11.982 -7.098 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.359 -10.423 -6.125 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.356 -10.263 -4.697 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.346 -13.961 -3.268 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.531 -12.379 -3.273 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.257 -13.525 -4.607 1.00 0.00 H new ATOM 949 N GLU A 61 2.703 -9.952 -9.298 1.00 0.00 N ATOM 950 CA GLU A 61 3.533 -9.643 -10.452 1.00 0.00 C ATOM 951 C GLU A 61 3.174 -8.274 -11.073 1.00 0.00 C ATOM 952 O GLU A 61 3.858 -7.806 -11.983 1.00 0.00 O ATOM 953 CB GLU A 61 3.579 -10.875 -11.384 1.00 0.00 C ATOM 954 CG GLU A 61 4.109 -12.088 -10.569 1.00 0.00 C ATOM 955 CD GLU A 61 4.846 -13.206 -11.327 1.00 0.00 C ATOM 956 OE1 GLU A 61 4.437 -13.604 -12.434 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.803 -13.761 -10.727 1.00 0.00 O ATOM 0 H GLU A 61 1.944 -10.593 -9.528 1.00 0.00 H new ATOM 0 HA GLU A 61 4.572 -9.477 -10.168 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.586 -11.089 -11.779 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.227 -10.680 -12.238 1.00 0.00 H new ATOM 0 HG2 GLU A 61 4.783 -11.705 -9.802 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.261 -12.538 -10.053 1.00 0.00 H new ATOM 964 N SER A 62 2.100 -7.621 -10.610 1.00 0.00 N ATOM 965 CA SER A 62 1.849 -6.192 -10.809 1.00 0.00 C ATOM 966 C SER A 62 2.478 -5.321 -9.705 1.00 0.00 C ATOM 967 O SER A 62 2.285 -4.105 -9.752 1.00 0.00 O ATOM 968 CB SER A 62 0.332 -5.927 -10.826 1.00 0.00 C ATOM 969 OG SER A 62 -0.253 -6.095 -12.102 1.00 0.00 O ATOM 0 H SER A 62 1.366 -8.085 -10.075 1.00 0.00 H new ATOM 0 HA SER A 62 2.307 -5.923 -11.761 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.155 -6.600 -10.120 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.144 -4.911 -10.479 1.00 0.00 H new ATOM 0 HG SER A 62 -1.215 -5.915 -12.047 1.00 0.00 H new ATOM 975 N ALA A 63 3.146 -5.887 -8.689 1.00 0.00 N ATOM 976 CA ALA A 63 3.559 -5.122 -7.517 1.00 0.00 C ATOM 977 C ALA A 63 4.597 -4.063 -7.884 1.00 0.00 C ATOM 978 O ALA A 63 5.651 -4.387 -8.436 1.00 0.00 O ATOM 979 CB ALA A 63 4.063 -6.038 -6.400 1.00 0.00 C ATOM 0 H ALA A 63 3.409 -6.872 -8.661 1.00 0.00 H new ATOM 0 HA ALA A 63 2.680 -4.601 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.362 -5.435 -5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.267 -6.722 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.919 -6.611 -6.757 1.00 0.00 H new ATOM 985 N VAL A 64 4.283 -2.812 -7.556 1.00 0.00 N ATOM 986 CA VAL A 64 5.067 -1.622 -7.854 1.00 0.00 C ATOM 987 C VAL A 64 5.924 -1.258 -6.640 1.00 0.00 C ATOM 988 O VAL A 64 5.696 -1.765 -5.541 1.00 0.00 O ATOM 989 CB VAL A 64 4.120 -0.468 -8.239 1.00 0.00 C ATOM 990 CG1 VAL A 64 3.309 -0.773 -9.498 1.00 0.00 C ATOM 991 CG2 VAL A 64 3.108 -0.136 -7.139 1.00 0.00 C ATOM 0 H VAL A 64 3.427 -2.592 -7.047 1.00 0.00 H new ATOM 0 HA VAL A 64 5.733 -1.812 -8.695 1.00 0.00 H new ATOM 0 HB VAL A 64 4.787 0.377 -8.406 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.658 0.072 -9.725 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.986 -0.945 -10.335 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.703 -1.664 -9.333 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.469 0.684 -7.468 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.495 -1.013 -6.932 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.638 0.158 -6.233 1.00 0.00 H new ATOM 1001 N LEU A 65 6.902 -0.368 -6.810 1.00 0.00 N ATOM 1002 CA LEU A 65 7.758 0.099 -5.732 1.00 0.00 C ATOM 1003 C LEU A 65 6.914 0.895 -4.746 1.00 0.00 C ATOM 1004 O LEU A 65 6.203 1.826 -5.126 1.00 0.00 O ATOM 1005 CB LEU A 65 8.885 0.982 -6.283 1.00 0.00 C ATOM 1006 CG LEU A 65 9.931 0.232 -7.136 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.805 1.284 -7.824 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.815 -0.748 -6.336 1.00 0.00 C ATOM 0 H LEU A 65 7.121 0.051 -7.714 1.00 0.00 H new ATOM 0 HA LEU A 65 8.209 -0.758 -5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.445 1.776 -6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.394 1.462 -5.447 1.00 0.00 H new ATOM 0 HG LEU A 65 9.393 -0.388 -7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.557 0.788 -8.437 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.182 1.917 -8.456 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.298 1.897 -7.070 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.522 -1.233 -7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.362 -0.201 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.186 -1.503 -5.865 1.00 0.00 H new ATOM 1020 N LEU A 66 7.051 0.572 -3.464 1.00 0.00 N ATOM 1021 CA LEU A 66 6.429 1.337 -2.375 1.00 0.00 C ATOM 1022 C LEU A 66 6.772 2.836 -2.442 1.00 0.00 C ATOM 1023 O LEU A 66 5.919 3.668 -2.122 1.00 0.00 O ATOM 1024 CB LEU A 66 6.859 0.724 -1.029 1.00 0.00 C ATOM 1025 CG LEU A 66 6.402 1.508 0.223 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.882 1.659 0.312 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.879 0.806 1.497 1.00 0.00 C ATOM 0 H LEU A 66 7.597 -0.228 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 66 5.346 1.272 -2.479 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.466 -0.291 -0.967 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.946 0.646 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 66 6.844 2.500 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.624 2.218 1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.518 2.194 -0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.420 0.673 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.549 1.371 2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.461 -0.200 1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.967 0.747 1.494 1.00 0.00 H new ATOM 1039 N THR A 67 7.979 3.188 -2.895 1.00 0.00 N ATOM 1040 CA THR A 67 8.432 4.576 -2.969 1.00 0.00 C ATOM 1041 C THR A 67 7.542 5.374 -3.908 1.00 0.00 C ATOM 1042 O THR A 67 7.165 6.509 -3.617 1.00 0.00 O ATOM 1043 CB THR A 67 9.892 4.622 -3.457 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.062 3.817 -4.620 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.852 4.102 -2.388 1.00 0.00 C ATOM 0 H THR A 67 8.671 2.513 -3.222 1.00 0.00 H new ATOM 0 HA THR A 67 8.373 5.020 -1.975 1.00 0.00 H new ATOM 0 HB THR A 67 10.116 5.665 -3.680 1.00 0.00 H new ATOM 0 HG1 THR A 67 9.637 4.256 -5.386 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.874 4.148 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.767 4.717 -1.492 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.601 3.070 -2.144 1.00 0.00 H new ATOM 1053 N ASP A 68 7.183 4.763 -5.029 1.00 0.00 N ATOM 1054 CA ASP A 68 6.351 5.357 -6.049 1.00 0.00 C ATOM 1055 C ASP A 68 4.986 5.563 -5.426 1.00 0.00 C ATOM 1056 O ASP A 68 4.477 6.675 -5.448 1.00 0.00 O ATOM 1057 CB ASP A 68 6.297 4.441 -7.278 1.00 0.00 C ATOM 1058 CG ASP A 68 7.631 4.335 -8.021 1.00 0.00 C ATOM 1059 OD1 ASP A 68 8.717 4.478 -7.409 1.00 0.00 O ATOM 1060 OD2 ASP A 68 7.583 4.114 -9.250 1.00 0.00 O ATOM 0 H ASP A 68 7.475 3.812 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 68 6.746 6.312 -6.395 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.985 3.445 -6.965 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.536 4.812 -7.965 1.00 0.00 H new ATOM 1065 N VAL A 69 4.409 4.525 -4.819 1.00 0.00 N ATOM 1066 CA VAL A 69 3.047 4.561 -4.301 1.00 0.00 C ATOM 1067 C VAL A 69 2.850 5.623 -3.208 1.00 0.00 C ATOM 1068 O VAL A 69 1.764 6.196 -3.123 1.00 0.00 O ATOM 1069 CB VAL A 69 2.631 3.148 -3.871 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.237 3.061 -3.256 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.600 2.247 -5.103 1.00 0.00 C ATOM 0 H VAL A 69 4.879 3.632 -4.674 1.00 0.00 H new ATOM 0 HA VAL A 69 2.376 4.880 -5.099 1.00 0.00 H new ATOM 0 HB VAL A 69 3.360 2.847 -3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.024 2.028 -2.981 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.192 3.690 -2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.498 3.403 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.305 1.239 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.882 2.640 -5.823 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.590 2.218 -5.557 1.00 0.00 H new ATOM 1081 N LEU A 70 3.879 5.954 -2.421 1.00 0.00 N ATOM 1082 CA LEU A 70 3.897 7.149 -1.575 1.00 0.00 C ATOM 1083 C LEU A 70 3.503 8.386 -2.396 1.00 0.00 C ATOM 1084 O LEU A 70 2.504 9.039 -2.094 1.00 0.00 O ATOM 1085 CB LEU A 70 5.276 7.290 -0.924 1.00 0.00 C ATOM 1086 CG LEU A 70 5.313 6.940 0.567 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.697 5.573 0.840 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.778 6.922 0.975 1.00 0.00 C ATOM 0 H LEU A 70 4.729 5.395 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 70 3.162 7.054 -0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.981 6.648 -1.453 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.621 8.316 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 70 4.737 7.672 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.742 5.360 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.657 5.571 0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 70 5.251 4.809 0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.858 6.676 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.310 6.174 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.218 7.903 0.796 1.00 0.00 H new ATOM 1100 N ARG A 71 4.240 8.658 -3.478 1.00 0.00 N ATOM 1101 CA ARG A 71 3.953 9.756 -4.394 1.00 0.00 C ATOM 1102 C ARG A 71 2.607 9.621 -5.121 1.00 0.00 C ATOM 1103 O ARG A 71 1.901 10.615 -5.274 1.00 0.00 O ATOM 1104 CB ARG A 71 5.164 9.969 -5.311 1.00 0.00 C ATOM 1105 CG ARG A 71 4.891 11.000 -6.407 1.00 0.00 C ATOM 1106 CD ARG A 71 6.157 11.734 -6.837 1.00 0.00 C ATOM 1107 NE ARG A 71 5.850 12.625 -7.975 1.00 0.00 N ATOM 1108 CZ ARG A 71 6.585 12.777 -9.085 1.00 0.00 C ATOM 1109 NH1 ARG A 71 7.817 12.291 -9.140 1.00 0.00 N ATOM 1110 NH2 ARG A 71 6.093 13.390 -10.154 1.00 0.00 N ATOM 0 H ARG A 71 5.061 8.113 -3.741 1.00 0.00 H new ATOM 0 HA ARG A 71 3.810 10.670 -3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.016 10.294 -4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.440 9.020 -5.770 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.451 10.501 -7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.158 11.723 -6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.554 12.314 -6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.927 11.017 -7.121 1.00 0.00 H new ATOM 0 HE ARG A 71 4.996 13.178 -7.909 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.208 11.800 -8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.374 12.408 -9.986 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.141 13.755 -10.140 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.667 13.497 -10.990 1.00 0.00 H new ATOM 1124 N LEU A 72 2.176 8.426 -5.523 1.00 0.00 N ATOM 1125 CA LEU A 72 0.821 8.198 -6.007 1.00 0.00 C ATOM 1126 C LEU A 72 -0.254 8.506 -4.957 1.00 0.00 C ATOM 1127 O LEU A 72 -1.406 8.725 -5.343 1.00 0.00 O ATOM 1128 CB LEU A 72 0.650 6.775 -6.556 1.00 0.00 C ATOM 1129 CG LEU A 72 1.372 6.596 -7.904 1.00 0.00 C ATOM 1130 CD1 LEU A 72 2.876 6.396 -7.889 1.00 0.00 C ATOM 1131 CD2 LEU A 72 0.784 5.429 -8.704 1.00 0.00 C ATOM 0 H LEU A 72 2.760 7.590 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 72 0.675 8.905 -6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.041 6.057 -5.835 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.411 6.557 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 72 1.198 7.571 -8.360 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.238 6.285 -8.911 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.353 7.260 -7.427 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.118 5.499 -7.319 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.317 5.331 -9.650 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.888 4.507 -8.132 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.271 5.618 -8.900 1.00 0.00 H new ATOM 1143 N SER A 73 0.077 8.551 -3.661 1.00 0.00 N ATOM 1144 CA SER A 73 -0.871 8.988 -2.649 1.00 0.00 C ATOM 1145 C SER A 73 -0.945 10.517 -2.583 1.00 0.00 C ATOM 1146 O SER A 73 -2.057 11.046 -2.552 1.00 0.00 O ATOM 1147 CB SER A 73 -0.607 8.402 -1.254 1.00 0.00 C ATOM 1148 OG SER A 73 0.057 7.147 -1.211 1.00 0.00 O ATOM 0 H SER A 73 0.993 8.289 -3.297 1.00 0.00 H new ATOM 0 HA SER A 73 -1.837 8.595 -2.967 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.015 9.121 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 73 -1.563 8.301 -0.740 1.00 0.00 H new ATOM 0 HG SER A 73 0.727 7.107 -1.925 1.00 0.00 H new