USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 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 Single : A 15 ASN : amide:sc= -0.419 X(o=-0.42,f=-0.056) USER MOD Single : A 16 GLN : amide:sc= -0.0843 X(o=-0.084,f=-0.21) USER MOD Single : A 17 SER OG : rot -173:sc= -0.594 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00148 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0617 (180deg=-0.478) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.386 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 61:sc= 0.26 USER MOD Single : A 44 THR OG1 : rot -179:sc= -0.375 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.0111 F(o=-0.53,f=-0.011) USER MOD Single : A 52 THR OG1 : rot -24:sc= 0.571 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -125:sc= -0.0438 (180deg=-0.331) USER MOD Single : A 59 HIS : no HD1:sc= -0.016 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 50.326 -5.860 10.895 1.00 1.00 N ATOM 165 CA GLY A 12 50.324 -7.210 11.449 1.00 1.00 C ATOM 166 C GLY A 12 49.175 -8.030 10.875 1.00 1.00 C ATOM 167 O GLY A 12 48.367 -8.588 11.619 1.00 1.00 O ATOM 0 HA2 GLY A 12 51.272 -7.700 11.228 1.00 1.00 H new ATOM 0 HA3 GLY A 12 50.236 -7.162 12.534 1.00 1.00 H new ATOM 171 N ALA A 13 49.106 -8.095 9.547 1.00 1.00 N ATOM 172 CA ALA A 13 48.048 -8.847 8.879 1.00 1.00 C ATOM 173 C ALA A 13 48.631 -9.751 7.798 1.00 1.00 C ATOM 174 O ALA A 13 48.103 -10.829 7.526 1.00 1.00 O ATOM 175 CB ALA A 13 47.041 -7.883 8.251 1.00 1.00 C ATOM 0 H ALA A 13 49.766 -7.639 8.917 1.00 1.00 H new ATOM 0 HA ALA A 13 47.545 -9.467 9.621 1.00 1.00 H new ATOM 0 HB1 ALA A 13 46.254 -8.451 7.754 1.00 1.00 H new ATOM 0 HB2 ALA A 13 46.602 -7.258 9.029 1.00 1.00 H new ATOM 0 HB3 ALA A 13 47.548 -7.251 7.522 1.00 1.00 H new ATOM 181 N ASP A 14 49.724 -9.308 7.183 1.00 1.00 N ATOM 182 CA ASP A 14 50.364 -10.091 6.132 1.00 1.00 C ATOM 183 C ASP A 14 51.309 -11.124 6.737 1.00 1.00 C ATOM 184 O ASP A 14 51.540 -12.184 6.155 1.00 1.00 O ATOM 185 CB ASP A 14 51.145 -9.169 5.193 1.00 1.00 C ATOM 186 CG ASP A 14 52.582 -9.020 5.683 1.00 1.00 C ATOM 187 OD1 ASP A 14 52.760 -8.761 6.862 1.00 1.00 O ATOM 188 OD2 ASP A 14 53.481 -9.168 4.873 1.00 1.00 O ATOM 0 H ASP A 14 50.181 -8.420 7.392 1.00 1.00 H new ATOM 0 HA ASP A 14 49.589 -10.609 5.567 1.00 1.00 H new ATOM 0 HB2 ASP A 14 51.137 -9.576 4.182 1.00 1.00 H new ATOM 0 HB3 ASP A 14 50.665 -8.192 5.147 1.00 1.00 H new ATOM 193 N ASN A 15 51.854 -10.807 7.907 1.00 1.00 N ATOM 194 CA ASN A 15 52.774 -11.716 8.582 1.00 1.00 C ATOM 195 C ASN A 15 52.098 -13.057 8.850 1.00 1.00 C ATOM 196 O ASN A 15 52.763 -14.090 8.932 1.00 1.00 O ATOM 197 CB ASN A 15 53.237 -11.103 9.904 1.00 1.00 C ATOM 198 CG ASN A 15 53.204 -12.157 11.006 1.00 1.00 C ATOM 199 OD1 ASN A 15 52.294 -12.159 11.836 1.00 1.00 O ATOM 200 ND2 ASN A 15 54.146 -13.057 11.065 1.00 1.00 N ATOM 0 H ASN A 15 51.677 -9.934 8.405 1.00 1.00 H new ATOM 0 HA ASN A 15 53.637 -11.878 7.936 1.00 1.00 H new ATOM 0 HB2 ASN A 15 54.247 -10.708 9.797 1.00 1.00 H new ATOM 0 HB3 ASN A 15 52.593 -10.265 10.171 1.00 1.00 H new ATOM 0 HD21 ASN A 15 54.130 -13.765 11.800 1.00 1.00 H new ATOM 0 HD22 ASN A 15 54.899 -13.053 10.377 1.00 1.00 H new ATOM 207 N GLN A 16 50.776 -13.032 8.984 1.00 1.00 N ATOM 208 CA GLN A 16 50.020 -14.252 9.243 1.00 1.00 C ATOM 209 C GLN A 16 49.318 -14.728 7.975 1.00 1.00 C ATOM 210 O GLN A 16 48.658 -15.767 7.972 1.00 1.00 O ATOM 211 CB GLN A 16 48.983 -14.001 10.340 1.00 1.00 C ATOM 212 CG GLN A 16 47.716 -13.408 9.723 1.00 1.00 C ATOM 213 CD GLN A 16 46.899 -12.695 10.795 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.833 -13.154 11.935 1.00 1.00 O ATOM 215 NE2 GLN A 16 46.268 -11.592 10.496 1.00 1.00 N ATOM 0 H GLN A 16 50.209 -12.187 8.918 1.00 1.00 H new ATOM 0 HA GLN A 16 50.715 -15.025 9.571 1.00 1.00 H new ATOM 0 HB2 GLN A 16 48.748 -14.934 10.852 1.00 1.00 H new ATOM 0 HB3 GLN A 16 49.388 -13.320 11.088 1.00 1.00 H new ATOM 0 HG2 GLN A 16 47.981 -12.708 8.930 1.00 1.00 H new ATOM 0 HG3 GLN A 16 47.120 -14.198 9.265 1.00 1.00 H new ATOM 0 HE21 GLN A 16 46.324 -11.213 9.551 1.00 1.00 H new ATOM 0 HE22 GLN A 16 45.719 -11.109 11.208 1.00 1.00 H new ATOM 224 N SER A 17 49.465 -13.961 6.899 1.00 1.00 N ATOM 225 CA SER A 17 48.841 -14.314 5.630 1.00 1.00 C ATOM 226 C SER A 17 49.867 -14.925 4.680 1.00 1.00 C ATOM 227 O SER A 17 49.578 -15.897 3.983 1.00 1.00 O ATOM 228 CB SER A 17 48.226 -13.070 4.987 1.00 1.00 C ATOM 229 OG SER A 17 49.193 -12.448 4.150 1.00 1.00 O ATOM 0 H SER A 17 50.007 -13.097 6.881 1.00 1.00 H new ATOM 0 HA SER A 17 48.059 -15.048 5.823 1.00 1.00 H new ATOM 0 HB2 SER A 17 47.346 -13.344 4.405 1.00 1.00 H new ATOM 0 HB3 SER A 17 47.894 -12.374 5.758 1.00 1.00 H new ATOM 0 HG SER A 17 48.842 -11.593 3.823 1.00 1.00 H new ATOM 235 N GLU A 18 51.064 -14.349 4.660 1.00 1.00 N ATOM 236 CA GLU A 18 52.125 -14.846 3.792 1.00 1.00 C ATOM 237 C GLU A 18 52.324 -16.345 3.992 1.00 1.00 C ATOM 238 O GLU A 18 52.831 -17.038 3.110 1.00 1.00 O ATOM 239 CB GLU A 18 53.433 -14.112 4.093 1.00 1.00 C ATOM 240 CG GLU A 18 54.129 -14.774 5.282 1.00 1.00 C ATOM 241 CD GLU A 18 55.109 -13.797 5.924 1.00 1.00 C ATOM 242 OE1 GLU A 18 55.461 -12.828 5.271 1.00 1.00 O ATOM 243 OE2 GLU A 18 55.491 -14.031 7.058 1.00 1.00 O ATOM 0 H GLU A 18 51.323 -13.544 5.230 1.00 1.00 H new ATOM 0 HA GLU A 18 51.836 -14.664 2.757 1.00 1.00 H new ATOM 0 HB2 GLU A 18 54.084 -14.134 3.219 1.00 1.00 H new ATOM 0 HB3 GLU A 18 53.231 -13.064 4.314 1.00 1.00 H new ATOM 0 HG2 GLU A 18 53.389 -15.094 6.015 1.00 1.00 H new ATOM 0 HG3 GLU A 18 54.658 -15.668 4.952 1.00 1.00 H new ATOM 250 N CYS A 19 51.920 -16.840 5.158 1.00 1.00 N ATOM 251 CA CYS A 19 52.059 -18.259 5.464 1.00 1.00 C ATOM 252 C CYS A 19 51.088 -19.085 4.625 1.00 1.00 C ATOM 253 O CYS A 19 51.365 -20.238 4.295 1.00 1.00 O ATOM 254 CB CYS A 19 51.786 -18.503 6.949 1.00 1.00 C ATOM 255 SG CYS A 19 53.051 -17.667 7.939 1.00 1.00 S ATOM 0 H CYS A 19 51.497 -16.284 5.901 1.00 1.00 H new ATOM 0 HA CYS A 19 53.078 -18.564 5.227 1.00 1.00 H new ATOM 0 HB2 CYS A 19 50.796 -18.131 7.214 1.00 1.00 H new ATOM 0 HB3 CYS A 19 51.791 -19.572 7.160 1.00 1.00 H new ATOM 0 HG CYS A 19 52.819 -17.871 9.202 1.00 1.00 H new ATOM 261 N GLU A 20 49.952 -18.488 4.282 1.00 1.00 N ATOM 262 CA GLU A 20 48.948 -19.178 3.481 1.00 1.00 C ATOM 263 C GLU A 20 49.132 -18.859 2.001 1.00 1.00 C ATOM 264 O GLU A 20 48.715 -19.628 1.134 1.00 1.00 O ATOM 265 CB GLU A 20 47.546 -18.758 3.925 1.00 1.00 C ATOM 266 CG GLU A 20 47.386 -19.016 5.425 1.00 1.00 C ATOM 267 CD GLU A 20 46.039 -18.486 5.905 1.00 1.00 C ATOM 268 OE1 GLU A 20 45.269 -18.042 5.071 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.798 -18.534 7.100 1.00 1.00 O ATOM 0 H GLU A 20 49.704 -17.534 4.544 1.00 1.00 H new ATOM 0 HA GLU A 20 49.068 -20.251 3.628 1.00 1.00 H new ATOM 0 HB2 GLU A 20 47.385 -17.702 3.708 1.00 1.00 H new ATOM 0 HB3 GLU A 20 46.794 -19.316 3.367 1.00 1.00 H new ATOM 0 HG2 GLU A 20 47.459 -20.084 5.628 1.00 1.00 H new ATOM 0 HG3 GLU A 20 48.193 -18.531 5.974 1.00 1.00 H new ATOM 276 N TYR A 21 49.758 -17.722 1.719 1.00 1.00 N ATOM 277 CA TYR A 21 49.991 -17.313 0.339 1.00 1.00 C ATOM 278 C TYR A 21 50.865 -18.334 -0.383 1.00 1.00 C ATOM 279 O TYR A 21 50.719 -18.550 -1.586 1.00 1.00 O ATOM 280 CB TYR A 21 50.673 -15.944 0.308 1.00 1.00 C ATOM 281 CG TYR A 21 50.902 -15.527 -1.125 1.00 1.00 C ATOM 282 CD1 TYR A 21 52.019 -16.001 -1.823 1.00 1.00 C ATOM 283 CD2 TYR A 21 49.997 -14.665 -1.756 1.00 1.00 C ATOM 284 CE1 TYR A 21 52.231 -15.615 -3.151 1.00 1.00 C ATOM 285 CE2 TYR A 21 50.209 -14.279 -3.085 1.00 1.00 C ATOM 286 CZ TYR A 21 51.326 -14.754 -3.783 1.00 1.00 C ATOM 287 OH TYR A 21 51.535 -14.374 -5.093 1.00 1.00 O ATOM 0 H TYR A 21 50.111 -17.072 2.421 1.00 1.00 H new ATOM 0 HA TYR A 21 49.028 -17.252 -0.169 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.054 -15.206 0.818 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.623 -15.987 0.841 1.00 1.00 H new ATOM 0 HD1 TYR A 21 52.718 -16.665 -1.336 1.00 1.00 H new ATOM 0 HD2 TYR A 21 49.136 -14.298 -1.218 1.00 1.00 H new ATOM 0 HE1 TYR A 21 53.093 -15.981 -3.689 1.00 1.00 H new ATOM 0 HE2 TYR A 21 49.511 -13.615 -3.572 1.00 1.00 H new ATOM 0 HH TYR A 21 50.814 -13.776 -5.379 1.00 1.00 H new ATOM 297 N THR A 22 51.773 -18.959 0.360 1.00 1.00 N ATOM 298 CA THR A 22 52.664 -19.957 -0.220 1.00 1.00 C ATOM 299 C THR A 22 51.934 -21.282 -0.411 1.00 1.00 C ATOM 300 O THR A 22 52.354 -22.125 -1.204 1.00 1.00 O ATOM 301 CB THR A 22 53.876 -20.166 0.690 1.00 1.00 C ATOM 302 OG1 THR A 22 53.432 -20.520 1.992 1.00 1.00 O ATOM 303 CG2 THR A 22 54.693 -18.875 0.762 1.00 1.00 C ATOM 0 H THR A 22 51.911 -18.794 1.357 1.00 1.00 H new ATOM 0 HA THR A 22 52.998 -19.597 -1.193 1.00 1.00 H new ATOM 0 HB THR A 22 54.499 -20.965 0.287 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.207 -20.656 2.576 1.00 1.00 H new ATOM 0 HG21 THR A 22 55.556 -19.026 1.411 1.00 1.00 H new ATOM 0 HG22 THR A 22 55.033 -18.604 -0.237 1.00 1.00 H new ATOM 0 HG23 THR A 22 54.073 -18.074 1.164 1.00 1.00 H new ATOM 311 N ASP A 23 50.839 -21.459 0.321 1.00 1.00 N ATOM 312 CA ASP A 23 50.058 -22.688 0.225 1.00 1.00 C ATOM 313 C ASP A 23 48.960 -22.545 -0.825 1.00 1.00 C ATOM 314 O ASP A 23 48.831 -23.380 -1.720 1.00 1.00 O ATOM 315 CB ASP A 23 49.430 -23.015 1.580 1.00 1.00 C ATOM 316 CG ASP A 23 49.702 -24.471 1.943 1.00 1.00 C ATOM 317 OD1 ASP A 23 50.807 -24.759 2.372 1.00 1.00 O ATOM 318 OD2 ASP A 23 48.799 -25.278 1.787 1.00 1.00 O ATOM 0 H ASP A 23 50.474 -20.773 0.982 1.00 1.00 H new ATOM 0 HA ASP A 23 50.725 -23.497 -0.071 1.00 1.00 H new ATOM 0 HB2 ASP A 23 49.839 -22.358 2.348 1.00 1.00 H new ATOM 0 HB3 ASP A 23 48.356 -22.835 1.545 1.00 1.00 H new ATOM 323 N TRP A 24 48.172 -21.481 -0.709 1.00 1.00 N ATOM 324 CA TRP A 24 47.087 -21.238 -1.653 1.00 1.00 C ATOM 325 C TRP A 24 47.558 -21.480 -3.084 1.00 1.00 C ATOM 326 O TRP A 24 46.977 -22.285 -3.812 1.00 1.00 O ATOM 327 CB TRP A 24 46.586 -19.801 -1.514 1.00 1.00 C ATOM 328 CG TRP A 24 46.144 -19.297 -2.850 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.962 -19.591 -3.440 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.854 -18.418 -3.772 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.901 -18.949 -4.664 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.043 -18.214 -4.913 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.109 -17.786 -3.728 1.00 1.00 C ATOM 334 CZ2 TRP A 24 46.463 -17.411 -5.974 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.534 -16.976 -4.794 1.00 1.00 C ATOM 336 CH2 TRP A 24 47.712 -16.790 -5.915 1.00 1.00 C ATOM 0 H TRP A 24 48.263 -20.778 0.024 1.00 1.00 H new ATOM 0 HA TRP A 24 46.274 -21.928 -1.429 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.759 -19.760 -0.806 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.377 -19.165 -1.117 1.00 1.00 H new ATOM 0 HD1 TRP A 24 44.192 -20.224 -3.023 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.109 -19.011 -5.304 1.00 1.00 H new ATOM 0 HE3 TRP A 24 48.750 -17.924 -2.870 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.826 -17.271 -6.835 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.499 -16.494 -4.750 1.00 1.00 H new ATOM 0 HH2 TRP A 24 48.045 -16.167 -6.732 1.00 1.00 H new ATOM 347 N LYS A 25 48.612 -20.775 -3.481 1.00 1.00 N ATOM 348 CA LYS A 25 49.152 -20.919 -4.828 1.00 1.00 C ATOM 349 C LYS A 25 49.301 -22.393 -5.192 1.00 1.00 C ATOM 350 O LYS A 25 49.348 -22.749 -6.369 1.00 1.00 O ATOM 351 CB LYS A 25 50.515 -20.229 -4.921 1.00 1.00 C ATOM 352 CG LYS A 25 50.993 -20.237 -6.372 1.00 1.00 C ATOM 353 CD LYS A 25 52.309 -19.463 -6.482 1.00 1.00 C ATOM 354 CE LYS A 25 52.791 -19.476 -7.933 1.00 1.00 C ATOM 355 NZ LYS A 25 51.807 -18.757 -8.790 1.00 1.00 N ATOM 0 H LYS A 25 49.106 -20.103 -2.894 1.00 1.00 H new ATOM 0 HA LYS A 25 48.459 -20.452 -5.528 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.441 -19.204 -4.557 1.00 1.00 H new ATOM 0 HB3 LYS A 25 51.238 -20.741 -4.286 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.133 -21.262 -6.714 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.239 -19.786 -7.017 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.168 -18.436 -6.144 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.062 -19.912 -5.834 1.00 1.00 H new ATOM 0 HE2 LYS A 25 53.769 -19.001 -8.007 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.909 -20.503 -8.279 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.261 -18.483 -9.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 50.999 -19.381 -8.989 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 51.473 -17.905 -8.296 1.00 1.00 H new ATOM 369 N SER A 26 49.378 -23.244 -4.174 1.00 1.00 N ATOM 370 CA SER A 26 49.522 -24.678 -4.400 1.00 1.00 C ATOM 371 C SER A 26 48.172 -25.379 -4.288 1.00 1.00 C ATOM 372 O SER A 26 47.805 -26.182 -5.145 1.00 1.00 O ATOM 373 CB SER A 26 50.493 -25.270 -3.379 1.00 1.00 C ATOM 374 OG SER A 26 51.267 -26.287 -4.003 1.00 1.00 O ATOM 0 H SER A 26 49.344 -22.969 -3.192 1.00 1.00 H new ATOM 0 HA SER A 26 49.913 -24.831 -5.406 1.00 1.00 H new ATOM 0 HB2 SER A 26 51.145 -24.490 -2.985 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.943 -25.683 -2.533 1.00 1.00 H new ATOM 0 HG SER A 26 51.892 -26.668 -3.352 1.00 1.00 H new ATOM 380 N SER A 27 47.436 -25.068 -3.225 1.00 1.00 N ATOM 381 CA SER A 27 46.128 -25.675 -3.011 1.00 1.00 C ATOM 382 C SER A 27 45.081 -25.025 -3.911 1.00 1.00 C ATOM 383 O SER A 27 43.898 -25.359 -3.844 1.00 1.00 O ATOM 384 CB SER A 27 45.714 -25.519 -1.548 1.00 1.00 C ATOM 385 OG SER A 27 46.116 -24.239 -1.080 1.00 1.00 O ATOM 0 H SER A 27 47.721 -24.405 -2.504 1.00 1.00 H new ATOM 0 HA SER A 27 46.195 -26.734 -3.258 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.634 -25.632 -1.450 1.00 1.00 H new ATOM 0 HB3 SER A 27 46.173 -26.301 -0.943 1.00 1.00 H new ATOM 0 HG SER A 27 45.851 -24.135 -0.142 1.00 1.00 H new ATOM 391 N GLY A 28 45.523 -24.096 -4.751 1.00 1.00 N ATOM 392 CA GLY A 28 44.613 -23.406 -5.658 1.00 1.00 C ATOM 393 C GLY A 28 44.579 -24.090 -7.020 1.00 1.00 C ATOM 394 O GLY A 28 43.884 -23.641 -7.933 1.00 1.00 O ATOM 0 H GLY A 28 46.498 -23.805 -4.823 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.611 -23.389 -5.230 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.927 -22.369 -5.775 1.00 1.00 H new ATOM 398 N ALA A 29 45.335 -25.176 -7.152 1.00 1.00 N ATOM 399 CA ALA A 29 45.386 -25.915 -8.409 1.00 1.00 C ATOM 400 C ALA A 29 44.592 -27.214 -8.303 1.00 1.00 C ATOM 401 O ALA A 29 45.024 -28.256 -8.793 1.00 1.00 O ATOM 402 CB ALA A 29 46.839 -26.233 -8.768 1.00 1.00 C ATOM 0 H ALA A 29 45.917 -25.562 -6.409 1.00 1.00 H new ATOM 0 HA ALA A 29 44.944 -25.296 -9.190 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.869 -26.785 -9.708 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.399 -25.304 -8.875 1.00 1.00 H new ATOM 0 HB3 ALA A 29 47.285 -26.837 -7.978 1.00 1.00 H new ATOM 408 N LEU A 30 43.428 -27.141 -7.664 1.00 1.00 N ATOM 409 CA LEU A 30 42.580 -28.318 -7.503 1.00 1.00 C ATOM 410 C LEU A 30 41.240 -27.946 -6.869 1.00 1.00 C ATOM 411 O LEU A 30 40.229 -28.607 -7.108 1.00 1.00 O ATOM 412 CB LEU A 30 43.285 -29.363 -6.634 1.00 1.00 C ATOM 413 CG LEU A 30 43.630 -28.753 -5.275 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.731 -29.364 -4.199 1.00 1.00 C ATOM 415 CD2 LEU A 30 45.094 -29.049 -4.941 1.00 1.00 C ATOM 0 H LEU A 30 43.053 -26.287 -7.252 1.00 1.00 H new ATOM 0 HA LEU A 30 42.393 -28.735 -8.493 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.642 -30.233 -6.501 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.192 -29.710 -7.129 1.00 1.00 H new ATOM 0 HG LEU A 30 43.474 -27.675 -5.311 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.977 -28.930 -3.230 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.687 -29.156 -4.436 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.887 -30.442 -4.163 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.341 -28.615 -3.972 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.248 -30.127 -4.905 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.737 -28.616 -5.707 1.00 1.00 H new ATOM 446 N PRO A 32 39.581 -25.022 -7.367 1.00 1.00 N ATOM 447 CA PRO A 32 38.721 -24.297 -8.351 1.00 1.00 C ATOM 448 C PRO A 32 37.773 -25.240 -9.087 1.00 1.00 C ATOM 449 O PRO A 32 36.732 -24.820 -9.592 1.00 1.00 O ATOM 450 CB PRO A 32 39.716 -23.657 -9.326 1.00 1.00 C ATOM 451 CG PRO A 32 41.024 -23.634 -8.608 1.00 1.00 C ATOM 452 CD PRO A 32 41.012 -24.828 -7.659 1.00 1.00 C ATOM 0 HA PRO A 32 38.078 -23.566 -7.861 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.786 -24.233 -10.249 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.402 -22.650 -9.601 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.855 -23.704 -9.310 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.149 -22.701 -8.058 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.451 -25.712 -8.121 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.583 -24.626 -6.753 1.00 1.00 H new ATOM 460 N ALA A 33 38.141 -26.516 -9.143 1.00 1.00 N ATOM 461 CA ALA A 33 37.316 -27.510 -9.819 1.00 1.00 C ATOM 462 C ALA A 33 35.965 -27.649 -9.125 1.00 1.00 C ATOM 463 O ALA A 33 34.925 -27.328 -9.699 1.00 1.00 O ATOM 464 CB ALA A 33 38.030 -28.862 -9.828 1.00 1.00 C ATOM 0 H ALA A 33 38.999 -26.884 -8.732 1.00 1.00 H new ATOM 0 HA ALA A 33 37.151 -27.180 -10.845 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.407 -29.599 -10.335 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.981 -28.768 -10.353 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.212 -29.184 -8.803 1.00 1.00 H new ATOM 470 N ILE A 34 35.989 -28.130 -7.885 1.00 1.00 N ATOM 471 CA ILE A 34 34.760 -28.307 -7.121 1.00 1.00 C ATOM 472 C ILE A 34 33.909 -27.043 -7.176 1.00 1.00 C ATOM 473 O ILE A 34 32.708 -27.102 -7.440 1.00 1.00 O ATOM 474 CB ILE A 34 35.094 -28.643 -5.665 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.383 -30.140 -5.540 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.909 -28.279 -4.767 1.00 1.00 C ATOM 477 CD1 ILE A 34 36.538 -30.519 -6.469 1.00 1.00 C ATOM 0 H ILE A 34 36.839 -28.402 -7.392 1.00 1.00 H new ATOM 0 HA ILE A 34 34.194 -29.129 -7.560 1.00 1.00 H new ATOM 0 HB ILE A 34 35.971 -28.074 -5.357 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.636 -30.387 -4.509 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.493 -30.715 -5.796 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.150 -28.519 -3.731 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.701 -27.212 -4.853 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.031 -28.846 -5.076 1.00 1.00 H new ATOM 0 HD11 ILE A 34 36.743 -31.586 -6.379 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.267 -30.287 -7.499 1.00 1.00 H new ATOM 0 HD13 ILE A 34 37.428 -29.954 -6.192 1.00 1.00 H new ATOM 489 N TYR A 35 34.540 -25.899 -6.926 1.00 1.00 N ATOM 490 CA TYR A 35 33.829 -24.626 -6.950 1.00 1.00 C ATOM 491 C TYR A 35 33.051 -24.470 -8.253 1.00 1.00 C ATOM 492 O TYR A 35 31.841 -24.247 -8.242 1.00 1.00 O ATOM 493 CB TYR A 35 34.822 -23.471 -6.805 1.00 1.00 C ATOM 494 CG TYR A 35 34.723 -22.894 -5.414 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.303 -23.569 -4.333 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.052 -21.683 -5.204 1.00 1.00 C ATOM 497 CE1 TYR A 35 35.212 -23.033 -3.042 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.961 -21.147 -3.914 1.00 1.00 C ATOM 499 CZ TYR A 35 34.541 -21.823 -2.834 1.00 1.00 C ATOM 500 OH TYR A 35 34.451 -21.294 -1.561 1.00 1.00 O ATOM 0 H TYR A 35 35.534 -25.828 -6.706 1.00 1.00 H new ATOM 0 HA TYR A 35 33.126 -24.608 -6.117 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.836 -23.824 -6.993 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.610 -22.700 -7.546 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.821 -24.503 -4.495 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.604 -21.162 -6.038 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.659 -23.553 -2.208 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.444 -20.213 -3.752 1.00 1.00 H new ATOM 0 HH TYR A 35 33.954 -20.450 -1.592 1.00 1.00 H new ATOM 510 N MET A 36 33.755 -24.591 -9.374 1.00 1.00 N ATOM 511 CA MET A 36 33.121 -24.462 -10.680 1.00 1.00 C ATOM 512 C MET A 36 32.017 -25.502 -10.847 1.00 1.00 C ATOM 513 O MET A 36 30.841 -25.158 -10.964 1.00 1.00 O ATOM 514 CB MET A 36 34.163 -24.639 -11.786 1.00 1.00 C ATOM 515 CG MET A 36 34.773 -23.280 -12.135 1.00 1.00 C ATOM 516 SD MET A 36 35.144 -22.376 -10.611 1.00 1.00 S ATOM 517 CE MET A 36 34.184 -20.889 -10.991 1.00 1.00 C ATOM 0 H MET A 36 34.757 -24.777 -9.404 1.00 1.00 H new ATOM 0 HA MET A 36 32.680 -23.468 -10.751 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.943 -25.326 -11.459 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.700 -25.079 -12.669 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.683 -23.417 -12.720 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.081 -22.706 -12.752 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.272 -20.179 -10.168 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.565 -20.434 -11.905 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.137 -21.157 -11.128 1.00 1.00 H new ATOM 527 N LEU A 37 32.405 -26.773 -10.856 1.00 1.00 N ATOM 528 CA LEU A 37 31.439 -27.854 -11.010 1.00 1.00 C ATOM 529 C LEU A 37 30.245 -27.641 -10.086 1.00 1.00 C ATOM 530 O LEU A 37 29.185 -28.239 -10.277 1.00 1.00 O ATOM 531 CB LEU A 37 32.102 -29.196 -10.689 1.00 1.00 C ATOM 532 CG LEU A 37 31.273 -30.331 -11.291 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.864 -30.735 -12.643 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.297 -31.534 -10.346 1.00 1.00 C ATOM 0 H LEU A 37 33.374 -27.078 -10.759 1.00 1.00 H new ATOM 0 HA LEU A 37 31.089 -27.859 -12.042 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.115 -29.219 -11.091 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.184 -29.324 -9.610 1.00 1.00 H new ATOM 0 HG LEU A 37 30.245 -29.996 -11.430 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.273 -31.544 -13.071 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.849 -29.879 -13.317 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.892 -31.071 -12.505 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.706 -32.344 -10.773 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.325 -31.868 -10.208 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.876 -31.248 -9.382 1.00 1.00 H new ATOM 546 N VAL A 38 30.422 -26.786 -9.084 1.00 1.00 N ATOM 547 CA VAL A 38 29.351 -26.502 -8.135 1.00 1.00 C ATOM 548 C VAL A 38 28.691 -25.166 -8.457 1.00 1.00 C ATOM 549 O VAL A 38 27.533 -24.935 -8.110 1.00 1.00 O ATOM 550 CB VAL A 38 29.909 -26.468 -6.712 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.885 -25.823 -5.777 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.198 -27.896 -6.244 1.00 1.00 C ATOM 0 H VAL A 38 31.290 -26.281 -8.908 1.00 1.00 H new ATOM 0 HA VAL A 38 28.604 -27.292 -8.212 1.00 1.00 H new ATOM 0 HB VAL A 38 30.831 -25.886 -6.697 1.00 1.00 H new ATOM 0 HG11 VAL A 38 29.283 -25.799 -4.763 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.678 -24.806 -6.110 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.963 -26.404 -5.791 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.596 -27.873 -5.229 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.276 -28.477 -6.259 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.928 -28.356 -6.910 1.00 1.00 H new ATOM 562 N PHE A 39 29.436 -24.289 -9.123 1.00 1.00 N ATOM 563 CA PHE A 39 28.911 -22.977 -9.486 1.00 1.00 C ATOM 564 C PHE A 39 28.043 -23.074 -10.736 1.00 1.00 C ATOM 565 O PHE A 39 26.877 -22.680 -10.726 1.00 1.00 O ATOM 566 CB PHE A 39 30.065 -22.005 -9.738 1.00 1.00 C ATOM 567 CG PHE A 39 29.512 -20.628 -10.017 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.025 -20.315 -11.292 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.486 -19.665 -9.002 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.512 -19.038 -11.550 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.974 -18.388 -9.261 1.00 1.00 C ATOM 572 CZ PHE A 39 28.486 -18.074 -10.535 1.00 1.00 C ATOM 0 H PHE A 39 30.397 -24.460 -9.420 1.00 1.00 H new ATOM 0 HA PHE A 39 28.300 -22.610 -8.661 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.725 -21.975 -8.871 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.664 -22.346 -10.583 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.045 -21.058 -12.076 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.861 -19.907 -8.019 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.136 -18.796 -12.533 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.955 -17.645 -8.478 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.090 -17.089 -10.735 1.00 1.00 H new ATOM 582 N LEU A 40 28.619 -23.602 -11.811 1.00 1.00 N ATOM 583 CA LEU A 40 27.888 -23.746 -13.064 1.00 1.00 C ATOM 584 C LEU A 40 26.750 -24.749 -12.908 1.00 1.00 C ATOM 585 O LEU A 40 26.026 -25.035 -13.862 1.00 1.00 O ATOM 586 CB LEU A 40 28.834 -24.213 -14.171 1.00 1.00 C ATOM 587 CG LEU A 40 29.470 -25.545 -13.771 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.873 -26.671 -14.616 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.980 -25.479 -14.007 1.00 1.00 C ATOM 0 H LEU A 40 29.583 -23.935 -11.840 1.00 1.00 H new ATOM 0 HA LEU A 40 27.469 -22.776 -13.331 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.287 -24.326 -15.107 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.608 -23.465 -14.342 1.00 1.00 H new ATOM 0 HG LEU A 40 29.273 -25.739 -12.717 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.327 -27.620 -14.330 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.797 -26.719 -14.450 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.069 -26.478 -15.671 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.435 -26.428 -13.722 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.175 -25.285 -15.062 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.408 -24.677 -13.405 1.00 1.00 H new ATOM 601 N LEU A 41 26.598 -25.281 -11.700 1.00 1.00 N ATOM 602 CA LEU A 41 25.545 -26.253 -11.430 1.00 1.00 C ATOM 603 C LEU A 41 24.372 -25.587 -10.718 1.00 1.00 C ATOM 604 O LEU A 41 23.253 -25.569 -11.229 1.00 1.00 O ATOM 605 CB LEU A 41 26.092 -27.389 -10.563 1.00 1.00 C ATOM 606 CG LEU A 41 26.113 -28.685 -11.372 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.827 -29.776 -10.571 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.677 -29.128 -11.665 1.00 1.00 C ATOM 0 H LEU A 41 27.186 -25.058 -10.897 1.00 1.00 H new ATOM 0 HA LEU A 41 25.197 -26.657 -12.381 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.098 -27.146 -10.219 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.473 -27.513 -9.675 1.00 1.00 H new ATOM 0 HG LEU A 41 26.641 -28.517 -12.310 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.842 -30.700 -11.148 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.850 -29.463 -10.361 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.299 -29.943 -9.632 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.692 -30.053 -12.242 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.149 -29.295 -10.726 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.166 -28.352 -12.236 1.00 1.00 H new ATOM 620 N GLY A 42 24.636 -25.042 -9.535 1.00 1.00 N ATOM 621 CA GLY A 42 23.593 -24.378 -8.761 1.00 1.00 C ATOM 622 C GLY A 42 23.573 -22.880 -9.044 1.00 1.00 C ATOM 623 O GLY A 42 22.899 -22.118 -8.351 1.00 1.00 O ATOM 0 H GLY A 42 25.556 -25.046 -9.094 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.623 -24.811 -9.005 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.760 -24.549 -7.697 1.00 1.00 H new ATOM 627 N THR A 43 24.315 -22.466 -10.066 1.00 1.00 N ATOM 628 CA THR A 43 24.375 -21.054 -10.432 1.00 1.00 C ATOM 629 C THR A 43 24.275 -20.889 -11.945 1.00 1.00 C ATOM 630 O THR A 43 24.871 -19.979 -12.520 1.00 1.00 O ATOM 631 CB THR A 43 25.686 -20.441 -9.935 1.00 1.00 C ATOM 632 OG1 THR A 43 26.232 -21.260 -8.911 1.00 1.00 O ATOM 633 CG2 THR A 43 25.418 -19.040 -9.384 1.00 1.00 C ATOM 0 H THR A 43 24.879 -23.082 -10.652 1.00 1.00 H new ATOM 0 HA THR A 43 23.534 -20.540 -9.965 1.00 1.00 H new ATOM 0 HB THR A 43 26.394 -20.374 -10.761 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.425 -22.150 -9.272 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.352 -18.603 -9.030 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.000 -18.413 -10.172 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.711 -19.103 -8.557 1.00 1.00 H new ATOM 641 N THR A 44 23.517 -21.775 -12.582 1.00 1.00 N ATOM 642 CA THR A 44 23.343 -21.720 -14.030 1.00 1.00 C ATOM 643 C THR A 44 21.878 -21.933 -14.398 1.00 1.00 C ATOM 644 O THR A 44 21.295 -21.144 -15.143 1.00 1.00 O ATOM 645 CB THR A 44 24.201 -22.792 -14.702 1.00 1.00 C ATOM 646 OG1 THR A 44 25.565 -22.393 -14.671 1.00 1.00 O ATOM 647 CG2 THR A 44 23.753 -22.974 -16.153 1.00 1.00 C ATOM 0 H THR A 44 23.016 -22.535 -12.123 1.00 1.00 H new ATOM 0 HA THR A 44 23.656 -20.736 -14.379 1.00 1.00 H new ATOM 0 HB THR A 44 24.086 -23.736 -14.169 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.115 -23.073 -15.114 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.366 -23.739 -16.630 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.707 -23.281 -16.175 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.866 -22.032 -16.689 1.00 1.00 H new ATOM 655 N GLY A 45 21.291 -23.000 -13.869 1.00 1.00 N ATOM 656 CA GLY A 45 19.892 -23.309 -14.146 1.00 1.00 C ATOM 657 C GLY A 45 19.016 -22.974 -12.945 1.00 1.00 C ATOM 658 O GLY A 45 17.789 -23.047 -13.020 1.00 1.00 O ATOM 0 H GLY A 45 21.758 -23.662 -13.250 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.556 -22.745 -15.016 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.790 -24.366 -14.393 1.00 1.00 H new ATOM 662 N ASN A 46 19.654 -22.607 -11.838 1.00 1.00 N ATOM 663 CA ASN A 46 18.921 -22.261 -10.625 1.00 1.00 C ATOM 664 C ASN A 46 18.457 -20.810 -10.675 1.00 1.00 C ATOM 665 O ASN A 46 17.281 -20.516 -10.455 1.00 1.00 O ATOM 666 CB ASN A 46 19.812 -22.473 -9.400 1.00 1.00 C ATOM 667 CG ASN A 46 19.808 -23.944 -8.999 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.230 -24.841 -9.846 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.409 -24.284 -7.885 1.00 1.00 N flip ATOM 0 H ASN A 46 20.669 -22.542 -11.755 1.00 1.00 H new ATOM 0 HA ASN A 46 18.046 -22.907 -10.554 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.830 -22.151 -9.620 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.456 -21.861 -8.571 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.079 -23.580 -7.225 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.408 -25.270 -7.623 1.00 1.00 H new ATOM 676 N GLY A 47 19.385 -19.905 -10.966 1.00 1.00 N ATOM 677 CA GLY A 47 19.059 -18.487 -11.043 1.00 1.00 C ATOM 678 C GLY A 47 18.107 -18.209 -12.200 1.00 1.00 C ATOM 679 O GLY A 47 17.058 -17.590 -12.019 1.00 1.00 O ATOM 0 H GLY A 47 20.363 -20.127 -11.151 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.604 -18.163 -10.107 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.973 -17.906 -11.171 1.00 1.00 H new ATOM 683 N LEU A 48 18.478 -18.670 -13.389 1.00 1.00 N ATOM 684 CA LEU A 48 17.647 -18.464 -14.570 1.00 1.00 C ATOM 685 C LEU A 48 16.227 -18.959 -14.317 1.00 1.00 C ATOM 686 O LEU A 48 15.256 -18.281 -14.651 1.00 1.00 O ATOM 687 CB LEU A 48 18.243 -19.208 -15.767 1.00 1.00 C ATOM 688 CG LEU A 48 18.212 -18.303 -17.002 1.00 1.00 C ATOM 689 CD1 LEU A 48 19.221 -17.162 -16.836 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.573 -19.123 -18.241 1.00 1.00 C ATOM 0 H LEU A 48 19.342 -19.185 -13.561 1.00 1.00 H new ATOM 0 HA LEU A 48 17.616 -17.396 -14.787 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.268 -19.507 -15.548 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.679 -20.121 -15.958 1.00 1.00 H new ATOM 0 HG LEU A 48 17.212 -17.885 -17.116 1.00 1.00 H new ATOM 0 HD11 LEU A 48 19.194 -16.522 -17.718 1.00 1.00 H new ATOM 0 HD12 LEU A 48 18.965 -16.575 -15.954 1.00 1.00 H new ATOM 0 HD13 LEU A 48 20.222 -17.576 -16.718 1.00 1.00 H new ATOM 0 HD21 LEU A 48 18.552 -18.481 -19.121 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.572 -19.542 -18.122 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.853 -19.932 -18.364 1.00 1.00 H new ATOM 702 N VAL A 49 16.114 -20.142 -13.724 1.00 1.00 N ATOM 703 CA VAL A 49 14.805 -20.714 -13.430 1.00 1.00 C ATOM 704 C VAL A 49 14.015 -19.788 -12.512 1.00 1.00 C ATOM 705 O VAL A 49 12.952 -19.288 -12.883 1.00 1.00 O ATOM 706 CB VAL A 49 14.968 -22.081 -12.764 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.695 -22.428 -11.990 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.217 -23.143 -13.838 1.00 1.00 C ATOM 0 H VAL A 49 16.905 -20.720 -13.439 1.00 1.00 H new ATOM 0 HA VAL A 49 14.261 -20.832 -14.367 1.00 1.00 H new ATOM 0 HB VAL A 49 15.813 -22.052 -12.077 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.812 -23.402 -11.516 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.516 -21.671 -11.226 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.849 -22.458 -12.676 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.333 -24.118 -13.365 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.371 -23.171 -14.525 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.124 -22.897 -14.390 1.00 1.00 H new ATOM 718 N LEU A 50 14.542 -19.563 -11.314 1.00 1.00 N ATOM 719 CA LEU A 50 13.879 -18.694 -10.349 1.00 1.00 C ATOM 720 C LEU A 50 13.554 -17.345 -10.980 1.00 1.00 C ATOM 721 O LEU A 50 12.628 -16.657 -10.555 1.00 1.00 O ATOM 722 CB LEU A 50 14.778 -18.486 -9.129 1.00 1.00 C ATOM 723 CG LEU A 50 14.653 -19.686 -8.190 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.960 -19.870 -7.418 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.508 -19.444 -7.203 1.00 1.00 C ATOM 0 H LEU A 50 15.420 -19.967 -10.989 1.00 1.00 H new ATOM 0 HA LEU A 50 12.950 -19.170 -10.037 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.814 -18.365 -9.445 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.495 -17.572 -8.607 1.00 1.00 H new ATOM 0 HG LEU A 50 14.447 -20.583 -8.774 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.870 -20.726 -6.749 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.776 -20.042 -8.120 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.167 -18.973 -6.834 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.418 -20.299 -6.533 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.714 -18.546 -6.620 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.576 -19.314 -7.752 1.00 1.00 H new ATOM 737 N TRP A 51 14.325 -16.973 -11.997 1.00 1.00 N ATOM 738 CA TRP A 51 14.112 -15.703 -12.680 1.00 1.00 C ATOM 739 C TRP A 51 12.987 -15.826 -13.703 1.00 1.00 C ATOM 740 O TRP A 51 12.092 -14.982 -13.760 1.00 1.00 O ATOM 741 CB TRP A 51 15.396 -15.265 -13.384 1.00 1.00 C ATOM 742 CG TRP A 51 15.117 -14.060 -14.223 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.196 -12.780 -13.793 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.715 -13.999 -15.622 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.868 -11.937 -14.840 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.564 -12.640 -15.988 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.470 -14.980 -16.600 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.183 -12.269 -17.277 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.087 -14.609 -17.899 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.943 -13.256 -18.237 1.00 1.00 C ATOM 0 H TRP A 51 15.098 -17.529 -12.364 1.00 1.00 H new ATOM 0 HA TRP A 51 13.833 -14.956 -11.936 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.168 -15.039 -12.648 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.777 -16.075 -14.006 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.470 -12.467 -12.796 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.853 -10.919 -14.772 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.577 -16.025 -16.350 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.074 -11.225 -17.532 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.902 -15.371 -18.642 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.647 -12.977 -19.237 1.00 1.00 H new ATOM 761 N THR A 52 13.039 -16.880 -14.509 1.00 1.00 N ATOM 762 CA THR A 52 12.019 -17.103 -15.527 1.00 1.00 C ATOM 763 C THR A 52 10.660 -17.350 -14.879 1.00 1.00 C ATOM 764 O THR A 52 9.651 -16.784 -15.298 1.00 1.00 O ATOM 765 CB THR A 52 12.400 -18.304 -16.394 1.00 1.00 C ATOM 766 OG1 THR A 52 13.437 -17.930 -17.291 1.00 1.00 O ATOM 767 CG2 THR A 52 11.179 -18.770 -17.189 1.00 1.00 C ATOM 0 H THR A 52 13.771 -17.589 -14.478 1.00 1.00 H new ATOM 0 HA THR A 52 11.954 -16.212 -16.151 1.00 1.00 H new ATOM 0 HB THR A 52 12.747 -19.117 -15.756 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.412 -16.961 -17.434 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.452 -19.626 -17.806 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.385 -19.058 -16.500 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.829 -17.959 -17.828 1.00 1.00 H new ATOM 775 N VAL A 53 10.644 -18.198 -13.856 1.00 1.00 N ATOM 776 CA VAL A 53 9.403 -18.512 -13.159 1.00 1.00 C ATOM 777 C VAL A 53 8.778 -17.246 -12.584 1.00 1.00 C ATOM 778 O VAL A 53 7.577 -17.017 -12.723 1.00 1.00 O ATOM 779 CB VAL A 53 9.677 -19.508 -12.029 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.490 -19.525 -11.065 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.874 -20.906 -12.620 1.00 1.00 C ATOM 0 H VAL A 53 11.469 -18.676 -13.494 1.00 1.00 H new ATOM 0 HA VAL A 53 8.708 -18.955 -13.873 1.00 1.00 H new ATOM 0 HB VAL A 53 10.577 -19.210 -11.491 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.685 -20.234 -10.260 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.348 -18.529 -10.645 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.590 -19.824 -11.602 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.069 -21.616 -11.817 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.974 -21.204 -13.157 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.720 -20.894 -13.308 1.00 1.00 H new ATOM 791 N PHE A 54 9.601 -16.427 -11.938 1.00 1.00 N ATOM 792 CA PHE A 54 9.117 -15.186 -11.345 1.00 1.00 C ATOM 793 C PHE A 54 8.423 -14.327 -12.398 1.00 1.00 C ATOM 794 O PHE A 54 7.696 -13.389 -12.068 1.00 1.00 O ATOM 795 CB PHE A 54 10.286 -14.407 -10.739 1.00 1.00 C ATOM 796 CG PHE A 54 10.204 -14.467 -9.233 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.475 -15.668 -8.565 1.00 1.00 C ATOM 798 CD2 PHE A 54 9.857 -13.324 -8.504 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.399 -15.724 -7.168 1.00 1.00 C ATOM 800 CE2 PHE A 54 9.781 -13.381 -7.106 1.00 1.00 C ATOM 801 CZ PHE A 54 10.052 -14.580 -6.440 1.00 1.00 C ATOM 0 H PHE A 54 10.599 -16.598 -11.812 1.00 1.00 H new ATOM 0 HA PHE A 54 8.400 -15.433 -10.562 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.232 -14.827 -11.079 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.259 -13.370 -11.074 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.742 -16.550 -9.127 1.00 1.00 H new ATOM 0 HD2 PHE A 54 9.648 -12.398 -9.019 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.608 -16.650 -6.652 1.00 1.00 H new ATOM 0 HE2 PHE A 54 9.513 -12.499 -6.543 1.00 1.00 H new ATOM 0 HZ PHE A 54 9.994 -14.624 -5.362 1.00 1.00 H new ATOM 811 N ARG A 55 8.655 -14.652 -13.666 1.00 1.00 N ATOM 812 CA ARG A 55 8.047 -13.903 -14.760 1.00 1.00 C ATOM 813 C ARG A 55 6.852 -14.659 -15.332 1.00 1.00 C ATOM 814 O ARG A 55 6.069 -14.105 -16.103 1.00 1.00 O ATOM 815 CB ARG A 55 9.079 -13.664 -15.865 1.00 1.00 C ATOM 816 CG ARG A 55 9.886 -12.405 -15.545 1.00 1.00 C ATOM 817 CD ARG A 55 11.289 -12.532 -16.142 1.00 1.00 C ATOM 818 NE ARG A 55 11.241 -13.291 -17.387 1.00 1.00 N ATOM 819 CZ ARG A 55 10.920 -12.705 -18.536 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.642 -11.431 -18.564 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.884 -13.405 -19.637 1.00 1.00 N ATOM 0 H ARG A 55 9.255 -15.423 -13.960 1.00 1.00 H new ATOM 0 HA ARG A 55 7.702 -12.945 -14.371 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.744 -14.524 -15.948 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.579 -13.553 -16.827 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.385 -11.526 -15.951 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.950 -12.266 -14.466 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.704 -11.541 -16.328 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.951 -13.027 -15.431 1.00 1.00 H new ATOM 0 HE ARG A 55 11.457 -14.288 -17.376 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.671 -10.884 -17.704 1.00 1.00 H new ATOM 0 HH12 ARG A 55 10.396 -10.982 -19.446 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.102 -14.401 -19.615 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.638 -12.956 -20.519 1.00 1.00 H new ATOM 835 N LYS A 56 6.718 -15.926 -14.949 1.00 1.00 N ATOM 836 CA LYS A 56 5.613 -16.748 -15.432 1.00 1.00 C ATOM 837 C LYS A 56 4.545 -16.892 -14.351 1.00 1.00 C ATOM 838 O LYS A 56 3.360 -17.041 -14.652 1.00 1.00 O ATOM 839 CB LYS A 56 6.137 -18.129 -15.861 1.00 1.00 C ATOM 840 CG LYS A 56 5.935 -19.160 -14.735 1.00 1.00 C ATOM 841 CD LYS A 56 6.718 -20.446 -15.044 1.00 1.00 C ATOM 842 CE LYS A 56 5.884 -21.350 -15.955 1.00 1.00 C ATOM 843 NZ LYS A 56 6.789 -22.111 -16.861 1.00 1.00 N ATOM 0 H LYS A 56 7.355 -16.403 -14.311 1.00 1.00 H new ATOM 0 HA LYS A 56 5.161 -16.261 -16.296 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.616 -18.458 -16.760 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.195 -18.060 -16.113 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.269 -18.742 -13.785 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.875 -19.388 -14.627 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.664 -20.200 -15.526 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.958 -20.968 -14.118 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.289 -22.039 -15.356 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.186 -20.751 -16.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 6.223 -22.726 -17.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.339 -21.446 -17.442 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 7.438 -22.694 -16.294 1.00 1.00 H new ATOM 857 N LYS A 57 4.972 -16.845 -13.094 1.00 1.00 N ATOM 858 CA LYS A 57 4.044 -16.971 -11.976 1.00 1.00 C ATOM 859 C LYS A 57 3.723 -15.600 -11.391 1.00 1.00 C ATOM 860 O LYS A 57 2.626 -15.374 -10.878 1.00 1.00 O ATOM 861 CB LYS A 57 4.653 -17.860 -10.890 1.00 1.00 C ATOM 862 CG LYS A 57 4.160 -19.297 -11.070 1.00 1.00 C ATOM 863 CD LYS A 57 4.862 -20.206 -10.059 1.00 1.00 C ATOM 864 CE LYS A 57 4.621 -21.669 -10.435 1.00 1.00 C ATOM 865 NZ LYS A 57 5.425 -22.010 -11.643 1.00 1.00 N ATOM 0 H LYS A 57 5.948 -16.721 -12.824 1.00 1.00 H new ATOM 0 HA LYS A 57 3.122 -17.424 -12.342 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.741 -17.828 -10.947 1.00 1.00 H new ATOM 0 HB3 LYS A 57 4.374 -17.490 -9.903 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.080 -19.343 -10.928 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.363 -19.638 -12.085 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.931 -19.994 -10.045 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.485 -20.011 -9.055 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.898 -22.319 -9.605 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.562 -21.836 -10.631 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 4.799 -22.393 -12.380 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.896 -21.154 -11.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.141 -22.722 -11.394 1.00 1.00 H new ATOM 879 N GLY A 58 4.686 -14.689 -11.471 1.00 1.00 N ATOM 880 CA GLY A 58 4.496 -13.342 -10.946 1.00 1.00 C ATOM 881 C GLY A 58 3.637 -12.509 -11.889 1.00 1.00 C ATOM 882 O GLY A 58 2.950 -11.580 -11.464 1.00 1.00 O ATOM 0 H GLY A 58 5.600 -14.857 -11.891 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.023 -13.393 -9.965 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.464 -12.861 -10.808 1.00 1.00 H new ATOM 886 N HIS A 59 3.681 -12.847 -13.174 1.00 1.00 N ATOM 887 CA HIS A 59 2.903 -12.123 -14.172 1.00 1.00 C ATOM 888 C HIS A 59 1.423 -12.128 -13.804 1.00 1.00 C ATOM 889 O HIS A 59 0.719 -11.138 -14.008 1.00 1.00 O ATOM 890 CB HIS A 59 3.092 -12.763 -15.548 1.00 1.00 C ATOM 891 CG HIS A 59 3.479 -11.706 -16.544 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.586 -10.739 -16.980 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.658 -11.450 -17.199 1.00 1.00 C ATOM 894 CE1 HIS A 59 3.237 -9.953 -17.858 1.00 1.00 C ATOM 895 NE2 HIS A 59 4.503 -10.343 -18.028 1.00 1.00 N ATOM 0 H HIS A 59 4.243 -13.612 -13.546 1.00 1.00 H new ATOM 0 HA HIS A 59 3.255 -11.092 -14.201 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.863 -13.532 -15.500 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.171 -13.254 -15.862 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.568 -12.021 -17.088 1.00 1.00 H new ATOM 0 HE1 HIS A 59 2.790 -9.110 -18.363 1.00 1.00 H new ATOM 0 HE2 HIS A 59 5.205 -9.920 -18.635 1.00 1.00 H new