USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 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 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 57 LYS NZ :NH3+ -145:sc= -3.56! (180deg=-5.07!) USER MOD Set 2.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.41! C(o=-2.4!,f=-6.1!) USER MOD Single : A 16 GLN : amide:sc= 1.18 K(o=1.2,f=-0.026) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00117 USER MOD Single : A 26 SER OG : rot 97:sc= 0.0915 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 53:sc= -0.0577 USER MOD Single : A 44 THR OG1 : rot 172:sc= -0.395 USER MOD Single : A 46 ASN : amide:sc= -6.25! C(o=-6.2!,f=-5.8!) USER MOD Single : A 52 THR OG1 : rot -17:sc= 0.776 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 51.992 -1.586 -3.588 1.00 1.00 N ATOM 165 CA GLY A 12 50.995 -1.070 -2.656 1.00 1.00 C ATOM 166 C GLY A 12 49.633 -1.703 -2.913 1.00 1.00 C ATOM 167 O GLY A 12 48.824 -1.853 -1.997 1.00 1.00 O ATOM 0 HA2 GLY A 12 51.308 -1.274 -1.632 1.00 1.00 H new ATOM 0 HA3 GLY A 12 50.922 0.013 -2.757 1.00 1.00 H new ATOM 171 N ALA A 13 49.385 -2.073 -4.165 1.00 1.00 N ATOM 172 CA ALA A 13 48.117 -2.690 -4.533 1.00 1.00 C ATOM 173 C ALA A 13 48.240 -4.210 -4.519 1.00 1.00 C ATOM 174 O ALA A 13 47.251 -4.920 -4.335 1.00 1.00 O ATOM 175 CB ALA A 13 47.693 -2.223 -5.927 1.00 1.00 C ATOM 0 H ALA A 13 50.041 -1.957 -4.937 1.00 1.00 H new ATOM 0 HA ALA A 13 47.363 -2.390 -3.806 1.00 1.00 H new ATOM 0 HB1 ALA A 13 46.744 -2.689 -6.194 1.00 1.00 H new ATOM 0 HB2 ALA A 13 47.578 -1.139 -5.928 1.00 1.00 H new ATOM 0 HB3 ALA A 13 48.454 -2.508 -6.653 1.00 1.00 H new ATOM 181 N ASP A 14 49.461 -4.699 -4.715 1.00 1.00 N ATOM 182 CA ASP A 14 49.711 -6.136 -4.723 1.00 1.00 C ATOM 183 C ASP A 14 50.473 -6.552 -3.469 1.00 1.00 C ATOM 184 O ASP A 14 50.509 -7.730 -3.114 1.00 1.00 O ATOM 185 CB ASP A 14 50.521 -6.518 -5.964 1.00 1.00 C ATOM 186 CG ASP A 14 49.685 -6.295 -7.220 1.00 1.00 C ATOM 187 OD1 ASP A 14 48.718 -7.016 -7.399 1.00 1.00 O ATOM 188 OD2 ASP A 14 50.025 -5.407 -7.984 1.00 1.00 O ATOM 0 H ASP A 14 50.289 -4.124 -4.870 1.00 1.00 H new ATOM 0 HA ASP A 14 48.752 -6.654 -4.742 1.00 1.00 H new ATOM 0 HB2 ASP A 14 51.432 -5.921 -6.012 1.00 1.00 H new ATOM 0 HB3 ASP A 14 50.827 -7.562 -5.901 1.00 1.00 H new ATOM 193 N ASN A 15 51.081 -5.575 -2.803 1.00 1.00 N ATOM 194 CA ASN A 15 51.841 -5.850 -1.589 1.00 1.00 C ATOM 195 C ASN A 15 51.010 -6.678 -0.614 1.00 1.00 C ATOM 196 O ASN A 15 51.551 -7.339 0.272 1.00 1.00 O ATOM 197 CB ASN A 15 52.254 -4.537 -0.922 1.00 1.00 C ATOM 198 CG ASN A 15 52.684 -4.796 0.517 1.00 1.00 C ATOM 199 OD1 ASN A 15 53.443 -5.728 0.781 1.00 1.00 O ATOM 200 ND2 ASN A 15 52.242 -4.022 1.470 1.00 1.00 N ATOM 0 H ASN A 15 51.063 -4.594 -3.081 1.00 1.00 H new ATOM 0 HA ASN A 15 52.733 -6.415 -1.861 1.00 1.00 H new ATOM 0 HB2 ASN A 15 53.072 -4.079 -1.478 1.00 1.00 H new ATOM 0 HB3 ASN A 15 51.422 -3.833 -0.941 1.00 1.00 H new ATOM 0 HD21 ASN A 15 52.526 -4.189 2.435 1.00 1.00 H new ATOM 0 HD22 ASN A 15 51.613 -3.250 1.249 1.00 1.00 H new ATOM 207 N GLN A 16 49.693 -6.638 -0.785 1.00 1.00 N ATOM 208 CA GLN A 16 48.796 -7.388 0.086 1.00 1.00 C ATOM 209 C GLN A 16 48.567 -8.793 -0.463 1.00 1.00 C ATOM 210 O GLN A 16 48.261 -9.720 0.286 1.00 1.00 O ATOM 211 CB GLN A 16 47.455 -6.661 0.207 1.00 1.00 C ATOM 212 CG GLN A 16 46.565 -7.030 -0.981 1.00 1.00 C ATOM 213 CD GLN A 16 45.487 -5.969 -1.174 1.00 1.00 C ATOM 214 OE1 GLN A 16 44.639 -5.779 -0.302 1.00 1.00 O ATOM 215 NE2 GLN A 16 45.467 -5.263 -2.271 1.00 1.00 N ATOM 0 H GLN A 16 49.226 -6.098 -1.513 1.00 1.00 H new ATOM 0 HA GLN A 16 49.257 -7.465 1.071 1.00 1.00 H new ATOM 0 HB2 GLN A 16 46.964 -6.934 1.141 1.00 1.00 H new ATOM 0 HB3 GLN A 16 47.615 -5.583 0.234 1.00 1.00 H new ATOM 0 HG2 GLN A 16 47.168 -7.116 -1.885 1.00 1.00 H new ATOM 0 HG3 GLN A 16 46.103 -8.003 -0.812 1.00 1.00 H new ATOM 0 HE21 GLN A 16 46.170 -5.422 -2.992 1.00 1.00 H new ATOM 0 HE22 GLN A 16 44.748 -4.552 -2.407 1.00 1.00 H new ATOM 224 N SER A 17 48.719 -8.942 -1.775 1.00 1.00 N ATOM 225 CA SER A 17 48.526 -10.239 -2.414 1.00 1.00 C ATOM 226 C SER A 17 49.781 -11.095 -2.278 1.00 1.00 C ATOM 227 O SER A 17 49.706 -12.323 -2.254 1.00 1.00 O ATOM 228 CB SER A 17 48.195 -10.048 -3.894 1.00 1.00 C ATOM 229 OG SER A 17 48.464 -11.255 -4.595 1.00 1.00 O ATOM 0 H SER A 17 48.973 -8.187 -2.412 1.00 1.00 H new ATOM 0 HA SER A 17 47.698 -10.747 -1.920 1.00 1.00 H new ATOM 0 HB2 SER A 17 47.147 -9.772 -4.011 1.00 1.00 H new ATOM 0 HB3 SER A 17 48.788 -9.233 -4.309 1.00 1.00 H new ATOM 0 HG SER A 17 48.251 -11.136 -5.544 1.00 1.00 H new ATOM 235 N GLU A 18 50.933 -10.438 -2.188 1.00 1.00 N ATOM 236 CA GLU A 18 52.199 -11.150 -2.054 1.00 1.00 C ATOM 237 C GLU A 18 52.138 -12.137 -0.892 1.00 1.00 C ATOM 238 O GLU A 18 52.910 -13.094 -0.837 1.00 1.00 O ATOM 239 CB GLU A 18 53.336 -10.154 -1.822 1.00 1.00 C ATOM 240 CG GLU A 18 53.416 -9.807 -0.334 1.00 1.00 C ATOM 241 CD GLU A 18 54.153 -8.486 -0.146 1.00 1.00 C ATOM 242 OE1 GLU A 18 54.689 -7.984 -1.121 1.00 1.00 O ATOM 243 OE2 GLU A 18 54.172 -7.995 0.971 1.00 1.00 O ATOM 0 H GLU A 18 51.016 -9.422 -2.205 1.00 1.00 H new ATOM 0 HA GLU A 18 52.383 -11.702 -2.975 1.00 1.00 H new ATOM 0 HB2 GLU A 18 54.281 -10.580 -2.158 1.00 1.00 H new ATOM 0 HB3 GLU A 18 53.167 -9.251 -2.408 1.00 1.00 H new ATOM 0 HG2 GLU A 18 52.413 -9.736 0.086 1.00 1.00 H new ATOM 0 HG3 GLU A 18 53.932 -10.601 0.206 1.00 1.00 H new ATOM 250 N CYS A 19 51.216 -11.896 0.034 1.00 1.00 N ATOM 251 CA CYS A 19 51.064 -12.770 1.192 1.00 1.00 C ATOM 252 C CYS A 19 50.110 -13.917 0.876 1.00 1.00 C ATOM 253 O CYS A 19 50.236 -15.011 1.424 1.00 1.00 O ATOM 254 CB CYS A 19 50.529 -11.971 2.381 1.00 1.00 C ATOM 255 SG CYS A 19 51.812 -10.842 2.976 1.00 1.00 S ATOM 0 H CYS A 19 50.567 -11.109 0.006 1.00 1.00 H new ATOM 0 HA CYS A 19 52.041 -13.184 1.443 1.00 1.00 H new ATOM 0 HB2 CYS A 19 49.643 -11.409 2.086 1.00 1.00 H new ATOM 0 HB3 CYS A 19 50.226 -12.647 3.180 1.00 1.00 H new ATOM 0 HG CYS A 19 51.357 -10.161 3.985 1.00 1.00 H new ATOM 261 N GLU A 20 49.155 -13.658 -0.011 1.00 1.00 N ATOM 262 CA GLU A 20 48.183 -14.676 -0.392 1.00 1.00 C ATOM 263 C GLU A 20 48.699 -15.493 -1.573 1.00 1.00 C ATOM 264 O GLU A 20 48.282 -16.632 -1.782 1.00 1.00 O ATOM 265 CB GLU A 20 46.855 -14.016 -0.767 1.00 1.00 C ATOM 266 CG GLU A 20 46.001 -15.004 -1.565 1.00 1.00 C ATOM 267 CD GLU A 20 44.535 -14.584 -1.516 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.880 -14.906 -0.538 1.00 1.00 O ATOM 269 OE2 GLU A 20 44.090 -13.947 -2.456 1.00 1.00 O ATOM 0 H GLU A 20 49.034 -12.759 -0.477 1.00 1.00 H new ATOM 0 HA GLU A 20 48.030 -15.342 0.457 1.00 1.00 H new ATOM 0 HB2 GLU A 20 46.325 -13.705 0.133 1.00 1.00 H new ATOM 0 HB3 GLU A 20 47.037 -13.117 -1.357 1.00 1.00 H new ATOM 0 HG2 GLU A 20 46.343 -15.040 -2.599 1.00 1.00 H new ATOM 0 HG3 GLU A 20 46.114 -16.008 -1.156 1.00 1.00 H new ATOM 276 N TYR A 21 49.608 -14.902 -2.341 1.00 1.00 N ATOM 277 CA TYR A 21 50.175 -15.584 -3.499 1.00 1.00 C ATOM 278 C TYR A 21 50.680 -16.970 -3.111 1.00 1.00 C ATOM 279 O TYR A 21 50.590 -17.916 -3.894 1.00 1.00 O ATOM 280 CB TYR A 21 51.329 -14.762 -4.075 1.00 1.00 C ATOM 281 CG TYR A 21 52.233 -15.661 -4.884 1.00 1.00 C ATOM 282 CD1 TYR A 21 53.264 -16.368 -4.253 1.00 1.00 C ATOM 283 CD2 TYR A 21 52.041 -15.787 -6.265 1.00 1.00 C ATOM 284 CE1 TYR A 21 54.102 -17.201 -5.003 1.00 1.00 C ATOM 285 CE2 TYR A 21 52.880 -16.620 -7.015 1.00 1.00 C ATOM 286 CZ TYR A 21 53.910 -17.327 -6.384 1.00 1.00 C ATOM 287 OH TYR A 21 54.737 -18.148 -7.124 1.00 1.00 O ATOM 0 H TYR A 21 49.966 -13.960 -2.185 1.00 1.00 H new ATOM 0 HA TYR A 21 49.394 -15.692 -4.252 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.940 -13.960 -4.702 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.893 -14.292 -3.269 1.00 1.00 H new ATOM 0 HD1 TYR A 21 53.412 -16.270 -3.188 1.00 1.00 H new ATOM 0 HD2 TYR A 21 51.246 -15.242 -6.752 1.00 1.00 H new ATOM 0 HE1 TYR A 21 54.897 -17.747 -4.516 1.00 1.00 H new ATOM 0 HE2 TYR A 21 52.732 -16.717 -8.080 1.00 1.00 H new ATOM 0 HH TYR A 21 54.466 -18.122 -8.066 1.00 1.00 H new ATOM 297 N THR A 22 51.211 -17.083 -1.898 1.00 1.00 N ATOM 298 CA THR A 22 51.727 -18.359 -1.416 1.00 1.00 C ATOM 299 C THR A 22 50.582 -19.296 -1.046 1.00 1.00 C ATOM 300 O THR A 22 50.755 -20.514 -0.997 1.00 1.00 O ATOM 301 CB THR A 22 52.620 -18.133 -0.194 1.00 1.00 C ATOM 302 OG1 THR A 22 51.892 -17.418 0.796 1.00 1.00 O ATOM 303 CG2 THR A 22 53.855 -17.328 -0.602 1.00 1.00 C ATOM 0 H THR A 22 51.295 -16.312 -1.235 1.00 1.00 H new ATOM 0 HA THR A 22 52.312 -18.817 -2.214 1.00 1.00 H new ATOM 0 HB THR A 22 52.935 -19.096 0.209 1.00 1.00 H new ATOM 0 HG1 THR A 22 52.462 -17.273 1.580 1.00 1.00 H new ATOM 0 HG21 THR A 22 54.489 -17.168 0.270 1.00 1.00 H new ATOM 0 HG22 THR A 22 54.413 -17.877 -1.361 1.00 1.00 H new ATOM 0 HG23 THR A 22 53.544 -16.365 -1.006 1.00 1.00 H new ATOM 311 N ASP A 23 49.413 -18.720 -0.787 1.00 1.00 N ATOM 312 CA ASP A 23 48.246 -19.515 -0.421 1.00 1.00 C ATOM 313 C ASP A 23 47.430 -19.869 -1.661 1.00 1.00 C ATOM 314 O ASP A 23 47.161 -21.041 -1.924 1.00 1.00 O ATOM 315 CB ASP A 23 47.371 -18.735 0.562 1.00 1.00 C ATOM 316 CG ASP A 23 47.288 -19.480 1.890 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.331 -19.842 2.410 1.00 1.00 O ATOM 318 OD2 ASP A 23 46.183 -19.678 2.368 1.00 1.00 O ATOM 0 H ASP A 23 49.249 -17.714 -0.823 1.00 1.00 H new ATOM 0 HA ASP A 23 48.589 -20.436 0.050 1.00 1.00 H new ATOM 0 HB2 ASP A 23 47.785 -17.739 0.719 1.00 1.00 H new ATOM 0 HB3 ASP A 23 46.372 -18.603 0.147 1.00 1.00 H new ATOM 323 N TRP A 24 47.038 -18.849 -2.417 1.00 1.00 N ATOM 324 CA TRP A 24 46.253 -19.065 -3.627 1.00 1.00 C ATOM 325 C TRP A 24 46.839 -20.207 -4.450 1.00 1.00 C ATOM 326 O TRP A 24 46.121 -21.115 -4.869 1.00 1.00 O ATOM 327 CB TRP A 24 46.228 -17.788 -4.468 1.00 1.00 C ATOM 328 CG TRP A 24 46.237 -18.148 -5.919 1.00 1.00 C ATOM 329 CD1 TRP A 24 45.148 -18.504 -6.638 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.368 -18.193 -6.838 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.538 -18.765 -7.940 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.896 -18.587 -8.112 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.742 -17.933 -6.690 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.758 -18.719 -9.202 1.00 1.00 C ATOM 335 CZ3 TRP A 24 49.612 -18.064 -7.785 1.00 1.00 C ATOM 336 CH2 TRP A 24 49.121 -18.456 -9.038 1.00 1.00 C ATOM 0 H TRP A 24 47.249 -17.872 -2.216 1.00 1.00 H new ATOM 0 HA TRP A 24 45.236 -19.328 -3.335 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.339 -17.202 -4.233 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.091 -17.166 -4.231 1.00 1.00 H new ATOM 0 HD1 TRP A 24 44.139 -18.573 -6.258 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.900 -19.054 -8.682 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.131 -17.631 -5.729 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 47.375 -19.022 -10.165 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 50.666 -17.861 -7.661 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.795 -18.555 -9.876 1.00 1.00 H new ATOM 347 N LYS A 25 48.147 -20.156 -4.679 1.00 1.00 N ATOM 348 CA LYS A 25 48.818 -21.192 -5.455 1.00 1.00 C ATOM 349 C LYS A 25 48.529 -22.571 -4.870 1.00 1.00 C ATOM 350 O LYS A 25 48.602 -23.581 -5.570 1.00 1.00 O ATOM 351 CB LYS A 25 50.327 -20.944 -5.463 1.00 1.00 C ATOM 352 CG LYS A 25 50.997 -21.902 -6.451 1.00 1.00 C ATOM 353 CD LYS A 25 52.509 -21.668 -6.444 1.00 1.00 C ATOM 354 CE LYS A 25 53.040 -21.719 -7.878 1.00 1.00 C ATOM 355 NZ LYS A 25 54.522 -21.562 -7.865 1.00 1.00 N ATOM 0 H LYS A 25 48.760 -19.414 -4.341 1.00 1.00 H new ATOM 0 HA LYS A 25 48.440 -21.157 -6.477 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.535 -19.911 -5.743 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.736 -21.091 -4.463 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.777 -22.934 -6.179 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.599 -21.745 -7.453 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.736 -20.701 -5.995 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.002 -22.426 -5.835 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.768 -22.666 -8.344 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.585 -20.928 -8.474 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 54.883 -21.597 -8.840 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 54.771 -20.648 -7.436 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.948 -22.332 -7.310 1.00 1.00 H new ATOM 369 N SER A 26 48.203 -22.605 -3.582 1.00 1.00 N ATOM 370 CA SER A 26 47.906 -23.866 -2.913 1.00 1.00 C ATOM 371 C SER A 26 46.405 -24.139 -2.919 1.00 1.00 C ATOM 372 O SER A 26 45.965 -25.231 -3.280 1.00 1.00 O ATOM 373 CB SER A 26 48.412 -23.823 -1.471 1.00 1.00 C ATOM 374 OG SER A 26 49.802 -23.526 -1.470 1.00 1.00 O ATOM 0 H SER A 26 48.138 -21.781 -2.985 1.00 1.00 H new ATOM 0 HA SER A 26 48.410 -24.668 -3.452 1.00 1.00 H new ATOM 0 HB2 SER A 26 47.867 -23.068 -0.904 1.00 1.00 H new ATOM 0 HB3 SER A 26 48.233 -24.780 -0.982 1.00 1.00 H new ATOM 0 HG SER A 26 49.931 -22.567 -1.315 1.00 1.00 H new ATOM 380 N SER A 27 45.625 -23.141 -2.517 1.00 1.00 N ATOM 381 CA SER A 27 44.175 -23.287 -2.480 1.00 1.00 C ATOM 382 C SER A 27 43.550 -22.777 -3.775 1.00 1.00 C ATOM 383 O SER A 27 42.376 -22.408 -3.805 1.00 1.00 O ATOM 384 CB SER A 27 43.604 -22.508 -1.296 1.00 1.00 C ATOM 385 OG SER A 27 44.615 -22.342 -0.311 1.00 1.00 O ATOM 0 H SER A 27 45.969 -22.230 -2.215 1.00 1.00 H new ATOM 0 HA SER A 27 43.938 -24.345 -2.369 1.00 1.00 H new ATOM 0 HB2 SER A 27 43.240 -21.535 -1.627 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.752 -23.040 -0.873 1.00 1.00 H new ATOM 0 HG SER A 27 44.252 -21.841 0.449 1.00 1.00 H new ATOM 391 N GLY A 28 44.344 -22.760 -4.841 1.00 1.00 N ATOM 392 CA GLY A 28 43.863 -22.294 -6.138 1.00 1.00 C ATOM 393 C GLY A 28 44.247 -23.273 -7.241 1.00 1.00 C ATOM 394 O GLY A 28 44.466 -22.878 -8.386 1.00 1.00 O ATOM 0 H GLY A 28 45.318 -23.062 -4.833 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.780 -22.178 -6.109 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.283 -21.312 -6.355 1.00 1.00 H new ATOM 398 N ALA A 29 44.326 -24.552 -6.886 1.00 1.00 N ATOM 399 CA ALA A 29 44.685 -25.585 -7.852 1.00 1.00 C ATOM 400 C ALA A 29 43.752 -26.783 -7.723 1.00 1.00 C ATOM 401 O ALA A 29 43.655 -27.604 -8.634 1.00 1.00 O ATOM 402 CB ALA A 29 46.130 -26.033 -7.625 1.00 1.00 C ATOM 0 H ALA A 29 44.148 -24.896 -5.943 1.00 1.00 H new ATOM 0 HA ALA A 29 44.588 -25.169 -8.855 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.390 -26.804 -8.350 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.799 -25.181 -7.746 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.232 -26.434 -6.617 1.00 1.00 H new ATOM 408 N LEU A 30 43.073 -26.876 -6.584 1.00 1.00 N ATOM 409 CA LEU A 30 42.152 -27.980 -6.340 1.00 1.00 C ATOM 410 C LEU A 30 40.810 -27.472 -5.816 1.00 1.00 C ATOM 411 O LEU A 30 39.834 -28.220 -5.762 1.00 1.00 O ATOM 412 CB LEU A 30 42.767 -28.951 -5.332 1.00 1.00 C ATOM 413 CG LEU A 30 43.406 -28.163 -4.188 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.126 -28.870 -2.860 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.918 -28.081 -4.410 1.00 1.00 C ATOM 0 H LEU A 30 43.142 -26.204 -5.820 1.00 1.00 H new ATOM 0 HA LEU A 30 41.976 -28.494 -7.285 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.001 -29.621 -4.942 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.516 -29.574 -5.821 1.00 1.00 H new ATOM 0 HG LEU A 30 42.985 -27.158 -4.160 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.582 -28.308 -2.045 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.049 -28.932 -2.701 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.547 -29.875 -2.887 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.375 -27.520 -3.595 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.337 -29.087 -4.437 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.120 -27.578 -5.356 1.00 1.00 H new ATOM 446 N PRO A 32 39.218 -24.563 -7.113 1.00 1.00 N ATOM 447 CA PRO A 32 38.428 -24.029 -8.263 1.00 1.00 C ATOM 448 C PRO A 32 37.562 -25.106 -8.912 1.00 1.00 C ATOM 449 O PRO A 32 36.496 -24.816 -9.454 1.00 1.00 O ATOM 450 CB PRO A 32 39.486 -23.516 -9.249 1.00 1.00 C ATOM 451 CG PRO A 32 40.747 -23.384 -8.460 1.00 1.00 C ATOM 452 CD PRO A 32 40.664 -24.413 -7.338 1.00 1.00 C ATOM 0 HA PRO A 32 37.733 -23.252 -7.945 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.615 -24.210 -10.080 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.190 -22.558 -9.677 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.619 -23.565 -9.089 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.849 -22.377 -8.056 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.125 -25.358 -7.626 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.176 -24.069 -6.439 1.00 1.00 H new ATOM 460 N ALA A 33 38.029 -26.349 -8.852 1.00 1.00 N ATOM 461 CA ALA A 33 37.289 -27.461 -9.437 1.00 1.00 C ATOM 462 C ALA A 33 35.882 -27.534 -8.853 1.00 1.00 C ATOM 463 O ALA A 33 34.900 -27.243 -9.536 1.00 1.00 O ATOM 464 CB ALA A 33 38.024 -28.776 -9.170 1.00 1.00 C ATOM 0 H ALA A 33 38.909 -26.610 -8.408 1.00 1.00 H new ATOM 0 HA ALA A 33 37.216 -27.299 -10.512 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.465 -29.601 -9.610 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.018 -28.734 -9.614 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.113 -28.931 -8.095 1.00 1.00 H new ATOM 470 N ILE A 34 35.792 -27.924 -7.586 1.00 1.00 N ATOM 471 CA ILE A 34 34.498 -28.031 -6.921 1.00 1.00 C ATOM 472 C ILE A 34 33.692 -26.752 -7.124 1.00 1.00 C ATOM 473 O ILE A 34 32.529 -26.797 -7.526 1.00 1.00 O ATOM 474 CB ILE A 34 34.701 -28.286 -5.424 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.912 -29.788 -5.189 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.476 -27.804 -4.641 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.561 -30.487 -5.002 1.00 1.00 C ATOM 0 H ILE A 34 36.592 -28.169 -7.003 1.00 1.00 H new ATOM 0 HA ILE A 34 33.948 -28.866 -7.356 1.00 1.00 H new ATOM 0 HB ILE A 34 35.577 -27.737 -5.079 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.442 -30.225 -6.035 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.535 -29.942 -4.308 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.628 -27.989 -3.578 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.335 -26.736 -4.807 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.592 -28.344 -4.980 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.722 -31.552 -4.836 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.046 -30.060 -4.142 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.952 -30.347 -5.895 1.00 1.00 H new ATOM 489 N TYR A 35 34.318 -25.615 -6.843 1.00 1.00 N ATOM 490 CA TYR A 35 33.650 -24.328 -6.999 1.00 1.00 C ATOM 491 C TYR A 35 32.900 -24.274 -8.326 1.00 1.00 C ATOM 492 O TYR A 35 31.689 -24.056 -8.357 1.00 1.00 O ATOM 493 CB TYR A 35 34.679 -23.198 -6.945 1.00 1.00 C ATOM 494 CG TYR A 35 34.528 -22.440 -5.649 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.099 -22.943 -4.474 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.817 -21.234 -5.620 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.961 -22.240 -3.271 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.679 -20.531 -4.418 1.00 1.00 C ATOM 499 CZ TYR A 35 34.251 -21.034 -3.243 1.00 1.00 C ATOM 500 OH TYR A 35 34.114 -20.341 -2.057 1.00 1.00 O ATOM 0 H TYR A 35 35.280 -25.557 -6.508 1.00 1.00 H new ATOM 0 HA TYR A 35 32.935 -24.207 -6.185 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.687 -23.606 -7.025 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.540 -22.525 -7.791 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.646 -23.874 -4.495 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.375 -20.846 -6.526 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.402 -22.628 -2.365 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.131 -19.600 -4.397 1.00 1.00 H new ATOM 0 HH TYR A 35 33.594 -19.525 -2.213 1.00 1.00 H new ATOM 510 N MET A 36 33.628 -24.475 -9.419 1.00 1.00 N ATOM 511 CA MET A 36 33.021 -24.448 -10.744 1.00 1.00 C ATOM 512 C MET A 36 31.960 -25.536 -10.870 1.00 1.00 C ATOM 513 O MET A 36 30.781 -25.246 -11.075 1.00 1.00 O ATOM 514 CB MET A 36 34.095 -24.653 -11.815 1.00 1.00 C ATOM 515 CG MET A 36 34.759 -23.313 -12.137 1.00 1.00 C ATOM 516 SD MET A 36 33.604 -22.277 -13.070 1.00 1.00 S ATOM 517 CE MET A 36 33.620 -20.856 -11.950 1.00 1.00 C ATOM 0 H MET A 36 34.632 -24.657 -9.414 1.00 1.00 H new ATOM 0 HA MET A 36 32.547 -23.477 -10.886 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.842 -25.366 -11.464 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.649 -25.075 -12.716 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.053 -22.810 -11.216 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.668 -23.475 -12.716 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.961 -20.079 -12.338 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.274 -21.166 -10.964 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.635 -20.466 -11.872 1.00 1.00 H new ATOM 527 N LEU A 37 32.387 -26.788 -10.745 1.00 1.00 N ATOM 528 CA LEU A 37 31.464 -27.913 -10.846 1.00 1.00 C ATOM 529 C LEU A 37 30.216 -27.660 -10.007 1.00 1.00 C ATOM 530 O LEU A 37 29.168 -28.261 -10.240 1.00 1.00 O ATOM 531 CB LEU A 37 32.150 -29.195 -10.370 1.00 1.00 C ATOM 532 CG LEU A 37 31.357 -30.409 -10.857 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.043 -31.007 -12.087 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.300 -31.459 -9.745 1.00 1.00 C ATOM 0 H LEU A 37 33.358 -27.048 -10.575 1.00 1.00 H new ATOM 0 HA LEU A 37 31.169 -28.024 -11.890 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.170 -29.237 -10.751 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.215 -29.203 -9.282 1.00 1.00 H new ATOM 0 HG LEU A 37 30.345 -30.101 -11.119 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.478 -31.872 -12.434 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.085 -30.260 -12.879 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.055 -31.316 -11.825 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.735 -32.325 -10.091 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.312 -31.767 -9.483 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.812 -31.034 -8.868 1.00 1.00 H new ATOM 546 N VAL A 38 30.336 -26.767 -9.030 1.00 1.00 N ATOM 547 CA VAL A 38 29.209 -26.443 -8.163 1.00 1.00 C ATOM 548 C VAL A 38 28.562 -25.129 -8.589 1.00 1.00 C ATOM 549 O VAL A 38 27.383 -24.892 -8.327 1.00 1.00 O ATOM 550 CB VAL A 38 29.681 -26.333 -6.712 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.603 -25.645 -5.874 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.941 -27.734 -6.155 1.00 1.00 C ATOM 0 H VAL A 38 31.195 -26.258 -8.820 1.00 1.00 H new ATOM 0 HA VAL A 38 28.471 -27.241 -8.247 1.00 1.00 H new ATOM 0 HB VAL A 38 30.600 -25.748 -6.672 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.940 -25.567 -4.840 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.415 -24.647 -6.271 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.684 -26.230 -5.913 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.277 -27.658 -5.121 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.022 -28.318 -6.195 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.710 -28.226 -6.751 1.00 1.00 H new ATOM 562 N PHE A 39 29.342 -24.277 -9.248 1.00 1.00 N ATOM 563 CA PHE A 39 28.833 -22.989 -9.706 1.00 1.00 C ATOM 564 C PHE A 39 28.004 -23.160 -10.974 1.00 1.00 C ATOM 565 O PHE A 39 26.834 -22.781 -11.019 1.00 1.00 O ATOM 566 CB PHE A 39 29.998 -22.036 -9.980 1.00 1.00 C ATOM 567 CG PHE A 39 29.472 -20.631 -10.153 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.936 -20.231 -11.382 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.522 -19.728 -9.084 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.449 -18.929 -11.544 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.036 -18.425 -9.245 1.00 1.00 C ATOM 572 CZ PHE A 39 28.499 -18.026 -10.475 1.00 1.00 C ATOM 0 H PHE A 39 30.321 -24.453 -9.475 1.00 1.00 H new ATOM 0 HA PHE A 39 28.198 -22.572 -8.925 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.710 -22.070 -9.156 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.533 -22.348 -10.877 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.898 -20.928 -12.206 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.935 -20.037 -8.135 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.035 -18.621 -12.493 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.075 -17.728 -8.421 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.123 -17.021 -10.599 1.00 1.00 H new ATOM 582 N LEU A 40 28.619 -23.732 -12.004 1.00 1.00 N ATOM 583 CA LEU A 40 27.927 -23.948 -13.270 1.00 1.00 C ATOM 584 C LEU A 40 26.806 -24.968 -13.100 1.00 1.00 C ATOM 585 O LEU A 40 26.129 -25.327 -14.064 1.00 1.00 O ATOM 586 CB LEU A 40 28.915 -24.445 -14.327 1.00 1.00 C ATOM 587 CG LEU A 40 29.618 -25.704 -13.817 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.245 -26.893 -14.704 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.134 -25.492 -13.861 1.00 1.00 C ATOM 0 H LEU A 40 29.587 -24.052 -11.988 1.00 1.00 H new ATOM 0 HA LEU A 40 27.496 -23.001 -13.593 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.390 -24.661 -15.258 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.649 -23.670 -14.547 1.00 1.00 H new ATOM 0 HG LEU A 40 29.306 -25.904 -12.792 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.746 -27.790 -14.340 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.166 -27.044 -14.676 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.557 -26.694 -15.729 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.637 -26.388 -13.498 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.444 -25.292 -14.887 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.401 -24.645 -13.230 1.00 1.00 H new ATOM 601 N LEU A 41 26.615 -25.431 -11.869 1.00 1.00 N ATOM 602 CA LEU A 41 25.572 -26.411 -11.585 1.00 1.00 C ATOM 603 C LEU A 41 24.349 -25.732 -10.977 1.00 1.00 C ATOM 604 O LEU A 41 23.266 -25.745 -11.562 1.00 1.00 O ATOM 605 CB LEU A 41 26.102 -27.472 -10.618 1.00 1.00 C ATOM 606 CG LEU A 41 26.212 -28.815 -11.342 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.913 -29.828 -10.435 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.810 -29.326 -11.686 1.00 1.00 C ATOM 0 H LEU A 41 27.164 -25.146 -11.058 1.00 1.00 H new ATOM 0 HA LEU A 41 25.281 -26.886 -12.522 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.077 -27.174 -10.233 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.435 -27.563 -9.761 1.00 1.00 H new ATOM 0 HG LEU A 41 26.788 -28.687 -12.258 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.991 -30.785 -10.951 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.911 -29.466 -10.188 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.337 -29.956 -9.519 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.888 -30.283 -12.202 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.234 -29.454 -10.769 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.308 -28.605 -12.332 1.00 1.00 H new ATOM 620 N GLY A 42 24.530 -25.142 -9.800 1.00 1.00 N ATOM 621 CA GLY A 42 23.433 -24.462 -9.121 1.00 1.00 C ATOM 622 C GLY A 42 23.423 -22.974 -9.451 1.00 1.00 C ATOM 623 O GLY A 42 22.699 -22.196 -8.827 1.00 1.00 O ATOM 0 H GLY A 42 25.419 -25.121 -9.300 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.484 -24.910 -9.417 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.527 -24.598 -8.044 1.00 1.00 H new ATOM 627 N THR A 43 24.229 -22.584 -10.434 1.00 1.00 N ATOM 628 CA THR A 43 24.305 -21.184 -10.839 1.00 1.00 C ATOM 629 C THR A 43 24.270 -21.062 -12.359 1.00 1.00 C ATOM 630 O THR A 43 24.873 -20.156 -12.933 1.00 1.00 O ATOM 631 CB THR A 43 25.592 -20.554 -10.302 1.00 1.00 C ATOM 632 OG1 THR A 43 26.114 -21.364 -9.259 1.00 1.00 O ATOM 633 CG2 THR A 43 25.292 -19.155 -9.763 1.00 1.00 C ATOM 0 H THR A 43 24.835 -23.212 -10.962 1.00 1.00 H new ATOM 0 HA THR A 43 23.444 -20.659 -10.425 1.00 1.00 H new ATOM 0 HB THR A 43 26.324 -20.481 -11.106 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.208 -22.286 -9.577 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.210 -18.708 -9.381 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.892 -18.534 -10.565 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.560 -19.224 -8.958 1.00 1.00 H new ATOM 641 N THR A 44 23.558 -21.982 -13.003 1.00 1.00 N ATOM 642 CA THR A 44 23.446 -21.971 -14.458 1.00 1.00 C ATOM 643 C THR A 44 22.000 -22.202 -14.882 1.00 1.00 C ATOM 644 O THR A 44 21.448 -21.447 -15.682 1.00 1.00 O ATOM 645 CB THR A 44 24.337 -23.061 -15.058 1.00 1.00 C ATOM 646 OG1 THR A 44 25.688 -22.620 -15.056 1.00 1.00 O ATOM 647 CG2 THR A 44 23.895 -23.351 -16.493 1.00 1.00 C ATOM 0 H THR A 44 23.053 -22.740 -12.544 1.00 1.00 H new ATOM 0 HA THR A 44 23.770 -20.997 -14.824 1.00 1.00 H new ATOM 0 HB THR A 44 24.250 -23.970 -14.463 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.274 -23.360 -15.318 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.530 -24.127 -16.919 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.859 -23.689 -16.493 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.981 -22.443 -17.091 1.00 1.00 H new ATOM 655 N GLY A 45 21.391 -23.250 -14.337 1.00 1.00 N ATOM 656 CA GLY A 45 20.007 -23.572 -14.662 1.00 1.00 C ATOM 657 C GLY A 45 19.073 -23.141 -13.537 1.00 1.00 C ATOM 658 O GLY A 45 17.855 -23.094 -13.711 1.00 1.00 O ATOM 0 H GLY A 45 21.831 -23.887 -13.673 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.721 -23.075 -15.589 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.909 -24.644 -14.832 1.00 1.00 H new ATOM 662 N ASN A 46 19.653 -22.825 -12.384 1.00 1.00 N ATOM 663 CA ASN A 46 18.864 -22.397 -11.235 1.00 1.00 C ATOM 664 C ASN A 46 18.433 -20.943 -11.395 1.00 1.00 C ATOM 665 O ASN A 46 17.246 -20.625 -11.321 1.00 1.00 O ATOM 666 CB ASN A 46 19.682 -22.552 -9.951 1.00 1.00 C ATOM 667 CG ASN A 46 19.780 -21.213 -9.229 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.967 -20.917 -8.354 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.733 -20.379 -9.547 1.00 1.00 N ATOM 0 H ASN A 46 20.659 -22.857 -12.221 1.00 1.00 H new ATOM 0 HA ASN A 46 17.974 -23.024 -11.175 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.216 -23.292 -9.300 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.680 -22.920 -10.188 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.805 -19.480 -9.070 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.406 -20.626 -10.273 1.00 1.00 H new ATOM 676 N GLY A 47 19.404 -20.063 -11.617 1.00 1.00 N ATOM 677 CA GLY A 47 19.112 -18.645 -11.787 1.00 1.00 C ATOM 678 C GLY A 47 18.132 -18.427 -12.933 1.00 1.00 C ATOM 679 O GLY A 47 17.150 -17.698 -12.793 1.00 1.00 O ATOM 0 H GLY A 47 20.393 -20.305 -11.683 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.695 -18.242 -10.864 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.035 -18.100 -11.984 1.00 1.00 H new ATOM 683 N LEU A 48 18.404 -19.064 -14.067 1.00 1.00 N ATOM 684 CA LEU A 48 17.537 -18.933 -15.232 1.00 1.00 C ATOM 685 C LEU A 48 16.110 -19.346 -14.881 1.00 1.00 C ATOM 686 O LEU A 48 15.158 -18.617 -15.156 1.00 1.00 O ATOM 687 CB LEU A 48 18.064 -19.808 -16.375 1.00 1.00 C ATOM 688 CG LEU A 48 17.247 -19.561 -17.651 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.434 -18.117 -18.128 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.723 -20.518 -18.747 1.00 1.00 C ATOM 0 H LEU A 48 19.212 -19.672 -14.204 1.00 1.00 H new ATOM 0 HA LEU A 48 17.533 -17.890 -15.549 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.115 -19.585 -16.559 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.005 -20.860 -16.095 1.00 1.00 H new ATOM 0 HG LEU A 48 16.192 -19.732 -17.437 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.850 -17.954 -19.034 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.098 -17.431 -17.351 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.488 -17.937 -18.339 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.146 -20.347 -19.656 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.779 -20.342 -18.950 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.583 -21.547 -18.417 1.00 1.00 H new ATOM 702 N VAL A 49 15.972 -20.520 -14.273 1.00 1.00 N ATOM 703 CA VAL A 49 14.658 -21.019 -13.889 1.00 1.00 C ATOM 704 C VAL A 49 13.986 -20.061 -12.910 1.00 1.00 C ATOM 705 O VAL A 49 13.009 -19.395 -13.250 1.00 1.00 O ATOM 706 CB VAL A 49 14.791 -22.399 -13.244 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.540 -22.700 -12.417 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.945 -23.459 -14.337 1.00 1.00 C ATOM 0 H VAL A 49 16.748 -21.139 -14.037 1.00 1.00 H new ATOM 0 HA VAL A 49 14.043 -21.095 -14.786 1.00 1.00 H new ATOM 0 HB VAL A 49 15.667 -22.413 -12.596 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.636 -23.684 -11.958 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.428 -21.945 -11.639 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.663 -22.686 -13.065 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.040 -24.443 -13.878 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.069 -23.444 -14.985 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.836 -23.246 -14.927 1.00 1.00 H new ATOM 718 N LEU A 50 14.518 -19.997 -11.694 1.00 1.00 N ATOM 719 CA LEU A 50 13.963 -19.115 -10.674 1.00 1.00 C ATOM 720 C LEU A 50 13.683 -17.734 -11.256 1.00 1.00 C ATOM 721 O LEU A 50 12.786 -17.026 -10.798 1.00 1.00 O ATOM 722 CB LEU A 50 14.941 -18.989 -9.502 1.00 1.00 C ATOM 723 CG LEU A 50 15.220 -20.373 -8.907 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.256 -20.247 -7.788 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.927 -20.966 -8.334 1.00 1.00 C ATOM 0 H LEU A 50 15.327 -20.541 -11.392 1.00 1.00 H new ATOM 0 HA LEU A 50 13.026 -19.545 -10.320 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.872 -18.534 -9.841 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.525 -18.332 -8.738 1.00 1.00 H new ATOM 0 HG LEU A 50 15.601 -21.028 -9.691 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.455 -21.231 -7.364 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.179 -19.832 -8.192 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.872 -19.587 -7.010 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.133 -21.950 -7.913 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.541 -20.311 -7.553 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.186 -21.059 -9.128 1.00 1.00 H new ATOM 737 N TRP A 51 14.456 -17.357 -12.269 1.00 1.00 N ATOM 738 CA TRP A 51 14.281 -16.057 -12.907 1.00 1.00 C ATOM 739 C TRP A 51 13.094 -16.087 -13.865 1.00 1.00 C ATOM 740 O TRP A 51 12.232 -15.209 -13.828 1.00 1.00 O ATOM 741 CB TRP A 51 15.548 -15.676 -13.675 1.00 1.00 C ATOM 742 CG TRP A 51 15.287 -14.444 -14.480 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.446 -13.177 -14.034 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.826 -14.339 -15.859 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.111 -12.300 -15.051 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.723 -12.968 -16.195 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.491 -15.290 -16.839 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.302 -12.556 -17.460 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.067 -14.878 -18.114 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.973 -13.513 -18.423 1.00 1.00 C ATOM 0 H TRP A 51 15.204 -17.928 -12.663 1.00 1.00 H new ATOM 0 HA TRP A 51 14.090 -15.316 -12.131 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.370 -15.503 -12.980 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.850 -16.494 -14.329 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.780 -12.896 -13.046 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.146 -11.284 -14.966 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.560 -16.343 -16.611 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.231 -11.504 -17.693 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.812 -15.616 -18.860 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.647 -13.202 -19.404 1.00 1.00 H new ATOM 761 N THR A 52 13.056 -17.103 -14.720 1.00 1.00 N ATOM 762 CA THR A 52 11.969 -17.238 -15.683 1.00 1.00 C ATOM 763 C THR A 52 10.636 -17.413 -14.964 1.00 1.00 C ATOM 764 O THR A 52 9.648 -16.758 -15.298 1.00 1.00 O ATOM 765 CB THR A 52 12.223 -18.442 -16.593 1.00 1.00 C ATOM 766 OG1 THR A 52 13.249 -18.122 -17.523 1.00 1.00 O ATOM 767 CG2 THR A 52 10.940 -18.794 -17.347 1.00 1.00 C ATOM 0 H THR A 52 13.759 -17.840 -14.766 1.00 1.00 H new ATOM 0 HA THR A 52 11.928 -16.331 -16.286 1.00 1.00 H new ATOM 0 HB THR A 52 12.532 -19.295 -15.989 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.365 -17.150 -17.561 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.122 -19.652 -17.995 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.154 -19.039 -16.633 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.628 -17.942 -17.952 1.00 1.00 H new ATOM 775 N VAL A 53 10.616 -18.299 -13.974 1.00 1.00 N ATOM 776 CA VAL A 53 9.399 -18.552 -13.213 1.00 1.00 C ATOM 777 C VAL A 53 8.934 -17.282 -12.509 1.00 1.00 C ATOM 778 O VAL A 53 7.758 -16.924 -12.564 1.00 1.00 O ATOM 779 CB VAL A 53 9.648 -19.650 -12.179 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.490 -19.683 -11.180 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.747 -21.003 -12.887 1.00 1.00 C ATOM 0 H VAL A 53 11.423 -18.850 -13.682 1.00 1.00 H new ATOM 0 HA VAL A 53 8.621 -18.876 -13.905 1.00 1.00 H new ATOM 0 HB VAL A 53 10.579 -19.446 -11.650 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.668 -20.466 -10.443 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.417 -18.719 -10.676 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.559 -19.887 -11.709 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.925 -21.787 -12.151 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.816 -21.206 -13.416 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.571 -20.981 -13.600 1.00 1.00 H new ATOM 791 N PHE A 54 9.867 -16.603 -11.849 1.00 1.00 N ATOM 792 CA PHE A 54 9.542 -15.373 -11.138 1.00 1.00 C ATOM 793 C PHE A 54 8.844 -14.386 -12.069 1.00 1.00 C ATOM 794 O PHE A 54 8.286 -13.384 -11.621 1.00 1.00 O ATOM 795 CB PHE A 54 10.818 -14.738 -10.582 1.00 1.00 C ATOM 796 CG PHE A 54 11.065 -15.249 -9.183 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.958 -16.617 -8.907 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.402 -14.353 -8.160 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.187 -17.090 -7.610 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.631 -14.826 -6.863 1.00 1.00 C ATOM 801 CZ PHE A 54 11.524 -16.195 -6.587 1.00 1.00 C ATOM 0 H PHE A 54 10.847 -16.881 -11.792 1.00 1.00 H new ATOM 0 HA PHE A 54 8.870 -15.617 -10.315 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.666 -14.978 -11.223 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.723 -13.652 -10.573 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.699 -17.308 -9.695 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.485 -13.297 -8.372 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.104 -18.146 -7.398 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.890 -14.135 -6.074 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.701 -16.560 -5.586 1.00 1.00 H new ATOM 811 N ARG A 55 8.882 -14.678 -13.366 1.00 1.00 N ATOM 812 CA ARG A 55 8.251 -13.811 -14.355 1.00 1.00 C ATOM 813 C ARG A 55 6.957 -14.434 -14.868 1.00 1.00 C ATOM 814 O ARG A 55 6.151 -13.766 -15.516 1.00 1.00 O ATOM 815 CB ARG A 55 9.206 -13.576 -15.528 1.00 1.00 C ATOM 816 CG ARG A 55 10.054 -12.332 -15.255 1.00 1.00 C ATOM 817 CD ARG A 55 11.361 -12.422 -16.045 1.00 1.00 C ATOM 818 NE ARG A 55 11.164 -13.206 -17.259 1.00 1.00 N ATOM 819 CZ ARG A 55 10.665 -12.654 -18.360 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.342 -11.390 -18.368 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.499 -13.376 -19.434 1.00 1.00 N ATOM 0 H ARG A 55 9.340 -15.503 -13.754 1.00 1.00 H new ATOM 0 HA ARG A 55 8.018 -12.859 -13.879 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.850 -14.445 -15.666 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.641 -13.448 -16.451 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.505 -11.435 -15.541 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.266 -12.250 -14.189 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.708 -11.421 -16.302 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.135 -12.880 -15.430 1.00 1.00 H new ATOM 0 HE ARG A 55 11.414 -14.195 -17.263 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.472 -10.825 -17.529 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.959 -10.967 -19.213 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.752 -14.364 -19.428 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.116 -12.952 -20.279 1.00 1.00 H new ATOM 835 N LYS A 56 6.764 -15.717 -14.575 1.00 1.00 N ATOM 836 CA LYS A 56 5.562 -16.420 -15.012 1.00 1.00 C ATOM 837 C LYS A 56 4.582 -16.572 -13.852 1.00 1.00 C ATOM 838 O LYS A 56 3.369 -16.621 -14.054 1.00 1.00 O ATOM 839 CB LYS A 56 5.940 -17.796 -15.582 1.00 1.00 C ATOM 840 CG LYS A 56 5.788 -18.887 -14.507 1.00 1.00 C ATOM 841 CD LYS A 56 6.459 -20.191 -14.969 1.00 1.00 C ATOM 842 CE LYS A 56 5.492 -20.982 -15.854 1.00 1.00 C ATOM 843 NZ LYS A 56 4.738 -21.957 -15.017 1.00 1.00 N ATOM 0 H LYS A 56 7.419 -16.288 -14.041 1.00 1.00 H new ATOM 0 HA LYS A 56 5.076 -15.837 -15.794 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.305 -18.029 -16.437 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.968 -17.776 -15.945 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.237 -18.551 -13.572 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.731 -19.065 -14.307 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.372 -19.966 -15.521 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.748 -20.789 -14.105 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.800 -20.303 -16.353 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.043 -21.506 -16.635 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.081 -22.495 -15.617 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.405 -22.612 -14.561 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.201 -21.446 -14.288 1.00 1.00 H new ATOM 857 N LYS A 57 5.118 -16.647 -12.637 1.00 1.00 N ATOM 858 CA LYS A 57 4.281 -16.794 -11.452 1.00 1.00 C ATOM 859 C LYS A 57 4.099 -15.450 -10.755 1.00 1.00 C ATOM 860 O LYS A 57 3.084 -15.210 -10.102 1.00 1.00 O ATOM 861 CB LYS A 57 4.920 -17.789 -10.482 1.00 1.00 C ATOM 862 CG LYS A 57 4.537 -19.214 -10.886 1.00 1.00 C ATOM 863 CD LYS A 57 5.234 -20.210 -9.958 1.00 1.00 C ATOM 864 CE LYS A 57 5.202 -21.604 -10.588 1.00 1.00 C ATOM 865 NZ LYS A 57 5.934 -21.580 -11.885 1.00 1.00 N ATOM 0 H LYS A 57 6.120 -16.609 -12.449 1.00 1.00 H new ATOM 0 HA LYS A 57 3.305 -17.165 -11.764 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.004 -17.676 -10.491 1.00 1.00 H new ATOM 0 HB3 LYS A 57 4.586 -17.586 -9.464 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.456 -19.342 -10.829 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.826 -19.401 -11.920 1.00 1.00 H new ATOM 0 HD2 LYS A 57 6.265 -19.901 -9.785 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.739 -20.227 -8.987 1.00 1.00 H new ATOM 0 HE2 LYS A 57 5.658 -22.330 -9.914 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.171 -21.920 -10.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 5.470 -22.223 -12.557 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.927 -20.614 -12.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.917 -21.886 -11.735 1.00 1.00 H new ATOM 879 N GLY A 58 5.090 -14.576 -10.899 1.00 1.00 N ATOM 880 CA GLY A 58 5.030 -13.259 -10.279 1.00 1.00 C ATOM 881 C GLY A 58 4.122 -12.327 -11.071 1.00 1.00 C ATOM 882 O GLY A 58 3.529 -11.401 -10.517 1.00 1.00 O ATOM 0 H GLY A 58 5.939 -14.755 -11.436 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.662 -13.350 -9.257 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.032 -12.834 -10.220 1.00 1.00 H new ATOM 886 N HIS A 59 4.019 -12.577 -12.372 1.00 1.00 N ATOM 887 CA HIS A 59 3.180 -11.753 -13.233 1.00 1.00 C ATOM 888 C HIS A 59 1.732 -11.777 -12.754 1.00 1.00 C ATOM 889 O HIS A 59 0.917 -10.952 -13.167 1.00 1.00 O ATOM 890 CB HIS A 59 3.251 -12.261 -14.674 1.00 1.00 C ATOM 891 CG HIS A 59 3.487 -11.102 -15.603 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.487 -10.588 -16.413 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.603 -10.345 -15.859 1.00 1.00 C ATOM 894 CE1 HIS A 59 3.015 -9.567 -17.112 1.00 1.00 C ATOM 895 NE2 HIS A 59 4.303 -9.376 -16.813 1.00 1.00 N ATOM 0 H HIS A 59 4.502 -13.338 -12.850 1.00 1.00 H new ATOM 0 HA HIS A 59 3.547 -10.728 -13.191 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.054 -12.991 -14.774 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.324 -12.769 -14.938 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.567 -10.480 -15.392 1.00 1.00 H new ATOM 0 HE1 HIS A 59 2.465 -8.974 -17.828 1.00 1.00 H new ATOM 0 HE2 HIS A 59 4.931 -8.672 -17.200 1.00 1.00 H new