USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 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= -0.026 X(o=-0.026,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 100:sc= -0.868 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 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 174:sc= 0 (180deg=-0.00411) USER MOD Single : A 43 THR OG1 : rot 119:sc= 1.69 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.015 X(o=-0.015,f=-0.14) USER MOD Single : A 52 THR OG1 : rot -26:sc= 0.298 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= -0.0131 (180deg=-0.19) USER MOD Single : A 59 HIS : no HD1:sc= -0.54 X(o=-0.54,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 30.409 -8.758 14.932 1.00 1.00 N ATOM 165 CA GLY A 12 30.419 -10.216 14.892 1.00 1.00 C ATOM 166 C GLY A 12 30.215 -10.724 13.469 1.00 1.00 C ATOM 167 O GLY A 12 29.670 -11.807 13.259 1.00 1.00 O ATOM 0 HA2 GLY A 12 31.366 -10.588 15.283 1.00 1.00 H new ATOM 0 HA3 GLY A 12 29.633 -10.607 15.538 1.00 1.00 H new ATOM 171 N ALA A 13 30.658 -9.931 12.498 1.00 1.00 N ATOM 172 CA ALA A 13 30.523 -10.303 11.091 1.00 1.00 C ATOM 173 C ALA A 13 31.864 -10.191 10.374 1.00 1.00 C ATOM 174 O ALA A 13 32.115 -10.893 9.395 1.00 1.00 O ATOM 175 CB ALA A 13 29.500 -9.394 10.408 1.00 1.00 C ATOM 0 H ALA A 13 31.111 -9.031 12.657 1.00 1.00 H new ATOM 0 HA ALA A 13 30.183 -11.337 11.040 1.00 1.00 H new ATOM 0 HB1 ALA A 13 29.405 -9.677 9.360 1.00 1.00 H new ATOM 0 HB2 ALA A 13 28.534 -9.498 10.902 1.00 1.00 H new ATOM 0 HB3 ALA A 13 29.832 -8.358 10.475 1.00 1.00 H new ATOM 181 N ASP A 14 32.723 -9.304 10.867 1.00 1.00 N ATOM 182 CA ASP A 14 34.037 -9.111 10.263 1.00 1.00 C ATOM 183 C ASP A 14 35.059 -10.054 10.888 1.00 1.00 C ATOM 184 O ASP A 14 36.000 -10.493 10.226 1.00 1.00 O ATOM 185 CB ASP A 14 34.492 -7.663 10.455 1.00 1.00 C ATOM 186 CG ASP A 14 33.758 -6.752 9.476 1.00 1.00 C ATOM 187 OD1 ASP A 14 32.864 -7.237 8.802 1.00 1.00 O ATOM 188 OD2 ASP A 14 34.101 -5.582 9.414 1.00 1.00 O ATOM 0 H ASP A 14 32.535 -8.712 11.676 1.00 1.00 H new ATOM 0 HA ASP A 14 33.962 -9.330 9.198 1.00 1.00 H new ATOM 0 HB2 ASP A 14 34.296 -7.344 11.479 1.00 1.00 H new ATOM 0 HB3 ASP A 14 35.568 -7.587 10.298 1.00 1.00 H new ATOM 193 N ASN A 15 34.868 -10.362 12.166 1.00 1.00 N ATOM 194 CA ASN A 15 35.781 -11.256 12.870 1.00 1.00 C ATOM 195 C ASN A 15 35.981 -12.547 12.083 1.00 1.00 C ATOM 196 O ASN A 15 37.027 -13.189 12.181 1.00 1.00 O ATOM 197 CB ASN A 15 35.224 -11.583 14.257 1.00 1.00 C ATOM 198 CG ASN A 15 36.320 -12.188 15.129 1.00 1.00 C ATOM 199 OD1 ASN A 15 36.983 -11.473 15.880 1.00 1.00 O ATOM 200 ND2 ASN A 15 36.552 -13.471 15.072 1.00 1.00 N ATOM 0 H ASN A 15 34.096 -10.010 12.732 1.00 1.00 H new ATOM 0 HA ASN A 15 36.743 -10.755 12.973 1.00 1.00 H new ATOM 0 HB2 ASN A 15 34.834 -10.679 14.724 1.00 1.00 H new ATOM 0 HB3 ASN A 15 34.391 -12.281 14.169 1.00 1.00 H new ATOM 0 HD21 ASN A 15 37.284 -13.883 15.651 1.00 1.00 H new ATOM 0 HD22 ASN A 15 36.001 -14.062 14.449 1.00 1.00 H new ATOM 207 N GLN A 16 34.973 -12.921 11.302 1.00 1.00 N ATOM 208 CA GLN A 16 35.049 -14.138 10.502 1.00 1.00 C ATOM 209 C GLN A 16 35.608 -13.834 9.116 1.00 1.00 C ATOM 210 O GLN A 16 35.344 -14.558 8.157 1.00 1.00 O ATOM 211 CB GLN A 16 33.659 -14.762 10.368 1.00 1.00 C ATOM 212 CG GLN A 16 32.657 -13.689 9.937 1.00 1.00 C ATOM 213 CD GLN A 16 31.399 -14.345 9.377 1.00 1.00 C ATOM 214 OE1 GLN A 16 30.574 -14.853 10.135 1.00 1.00 O ATOM 215 NE2 GLN A 16 31.203 -14.364 8.087 1.00 1.00 N ATOM 0 H GLN A 16 34.100 -12.403 11.206 1.00 1.00 H new ATOM 0 HA GLN A 16 35.715 -14.840 11.004 1.00 1.00 H new ATOM 0 HB2 GLN A 16 33.680 -15.570 9.636 1.00 1.00 H new ATOM 0 HB3 GLN A 16 33.352 -15.200 11.318 1.00 1.00 H new ATOM 0 HG2 GLN A 16 32.400 -13.057 10.787 1.00 1.00 H new ATOM 0 HG3 GLN A 16 33.106 -13.042 9.183 1.00 1.00 H new ATOM 0 HE21 GLN A 16 31.889 -13.942 7.461 1.00 1.00 H new ATOM 0 HE22 GLN A 16 30.364 -14.801 7.705 1.00 1.00 H new ATOM 224 N SER A 17 36.382 -12.757 9.019 1.00 1.00 N ATOM 225 CA SER A 17 36.974 -12.366 7.745 1.00 1.00 C ATOM 226 C SER A 17 38.429 -11.951 7.936 1.00 1.00 C ATOM 227 O SER A 17 39.314 -12.398 7.206 1.00 1.00 O ATOM 228 CB SER A 17 36.186 -11.205 7.139 1.00 1.00 C ATOM 229 OG SER A 17 36.201 -11.317 5.722 1.00 1.00 O ATOM 0 H SER A 17 36.612 -12.144 9.801 1.00 1.00 H new ATOM 0 HA SER A 17 36.938 -13.221 7.070 1.00 1.00 H new ATOM 0 HB2 SER A 17 35.160 -11.216 7.505 1.00 1.00 H new ATOM 0 HB3 SER A 17 36.623 -10.255 7.445 1.00 1.00 H new ATOM 0 HG SER A 17 35.695 -10.575 5.330 1.00 1.00 H new ATOM 235 N GLU A 18 38.671 -11.094 8.923 1.00 1.00 N ATOM 236 CA GLU A 18 40.024 -10.626 9.200 1.00 1.00 C ATOM 237 C GLU A 18 40.943 -11.801 9.519 1.00 1.00 C ATOM 238 O GLU A 18 42.164 -11.694 9.407 1.00 1.00 O ATOM 239 CB GLU A 18 40.008 -9.653 10.381 1.00 1.00 C ATOM 240 CG GLU A 18 40.048 -10.440 11.692 1.00 1.00 C ATOM 241 CD GLU A 18 39.527 -9.576 12.836 1.00 1.00 C ATOM 242 OE1 GLU A 18 39.776 -8.382 12.811 1.00 1.00 O ATOM 243 OE2 GLU A 18 38.886 -10.121 13.719 1.00 1.00 O ATOM 0 H GLU A 18 37.954 -10.712 9.540 1.00 1.00 H new ATOM 0 HA GLU A 18 40.400 -10.116 8.314 1.00 1.00 H new ATOM 0 HB2 GLU A 18 40.863 -8.980 10.323 1.00 1.00 H new ATOM 0 HB3 GLU A 18 39.112 -9.034 10.344 1.00 1.00 H new ATOM 0 HG2 GLU A 18 39.443 -11.342 11.602 1.00 1.00 H new ATOM 0 HG3 GLU A 18 41.069 -10.760 11.903 1.00 1.00 H new ATOM 250 N CYS A 19 40.348 -12.921 9.917 1.00 1.00 N ATOM 251 CA CYS A 19 41.124 -14.109 10.250 1.00 1.00 C ATOM 252 C CYS A 19 41.086 -15.113 9.103 1.00 1.00 C ATOM 253 O CYS A 19 42.029 -15.880 8.902 1.00 1.00 O ATOM 254 CB CYS A 19 40.567 -14.759 11.518 1.00 1.00 C ATOM 255 SG CYS A 19 40.491 -13.529 12.843 1.00 1.00 S ATOM 0 H CYS A 19 39.339 -13.030 10.016 1.00 1.00 H new ATOM 0 HA CYS A 19 42.158 -13.808 10.420 1.00 1.00 H new ATOM 0 HB2 CYS A 19 39.573 -15.164 11.326 1.00 1.00 H new ATOM 0 HB3 CYS A 19 41.199 -15.595 11.819 1.00 1.00 H new ATOM 0 HG CYS A 19 39.273 -13.089 12.958 1.00 1.00 H new ATOM 261 N GLU A 20 39.990 -15.104 8.351 1.00 1.00 N ATOM 262 CA GLU A 20 39.840 -16.020 7.225 1.00 1.00 C ATOM 263 C GLU A 20 40.434 -15.413 5.958 1.00 1.00 C ATOM 264 O GLU A 20 40.688 -16.117 4.981 1.00 1.00 O ATOM 265 CB GLU A 20 38.359 -16.330 6.998 1.00 1.00 C ATOM 266 CG GLU A 20 37.747 -16.874 8.291 1.00 1.00 C ATOM 267 CD GLU A 20 36.667 -17.900 7.965 1.00 1.00 C ATOM 268 OE1 GLU A 20 35.922 -17.668 7.026 1.00 1.00 O ATOM 269 OE2 GLU A 20 36.600 -18.900 8.659 1.00 1.00 O ATOM 0 H GLU A 20 39.198 -14.478 8.499 1.00 1.00 H new ATOM 0 HA GLU A 20 40.373 -16.942 7.457 1.00 1.00 H new ATOM 0 HB2 GLU A 20 37.832 -15.429 6.685 1.00 1.00 H new ATOM 0 HB3 GLU A 20 38.248 -17.059 6.196 1.00 1.00 H new ATOM 0 HG2 GLU A 20 38.522 -17.332 8.905 1.00 1.00 H new ATOM 0 HG3 GLU A 20 37.320 -16.057 8.873 1.00 1.00 H new ATOM 276 N TYR A 21 40.652 -14.102 5.982 1.00 1.00 N ATOM 277 CA TYR A 21 41.218 -13.410 4.829 1.00 1.00 C ATOM 278 C TYR A 21 42.666 -13.834 4.607 1.00 1.00 C ATOM 279 O TYR A 21 43.113 -13.976 3.469 1.00 1.00 O ATOM 280 CB TYR A 21 41.153 -11.898 5.045 1.00 1.00 C ATOM 281 CG TYR A 21 42.256 -11.229 4.259 1.00 1.00 C ATOM 282 CD1 TYR A 21 43.532 -11.094 4.818 1.00 1.00 C ATOM 283 CD2 TYR A 21 42.002 -10.744 2.970 1.00 1.00 C ATOM 284 CE1 TYR A 21 44.554 -10.476 4.089 1.00 1.00 C ATOM 285 CE2 TYR A 21 43.024 -10.124 2.242 1.00 1.00 C ATOM 286 CZ TYR A 21 44.300 -9.990 2.800 1.00 1.00 C ATOM 287 OH TYR A 21 45.308 -9.379 2.082 1.00 1.00 O ATOM 0 H TYR A 21 40.447 -13.501 6.780 1.00 1.00 H new ATOM 0 HA TYR A 21 40.635 -13.676 3.947 1.00 1.00 H new ATOM 0 HB2 TYR A 21 40.183 -11.516 4.728 1.00 1.00 H new ATOM 0 HB3 TYR A 21 41.256 -11.667 6.105 1.00 1.00 H new ATOM 0 HD1 TYR A 21 43.728 -11.467 5.812 1.00 1.00 H new ATOM 0 HD2 TYR A 21 41.018 -10.848 2.538 1.00 1.00 H new ATOM 0 HE1 TYR A 21 45.539 -10.374 4.520 1.00 1.00 H new ATOM 0 HE2 TYR A 21 42.827 -9.749 1.249 1.00 1.00 H new ATOM 0 HH TYR A 21 44.964 -9.101 1.207 1.00 1.00 H new ATOM 297 N THR A 22 43.394 -14.032 5.700 1.00 1.00 N ATOM 298 CA THR A 22 44.792 -14.439 5.612 1.00 1.00 C ATOM 299 C THR A 22 44.900 -15.892 5.160 1.00 1.00 C ATOM 300 O THR A 22 45.952 -16.332 4.697 1.00 1.00 O ATOM 301 CB THR A 22 45.471 -14.274 6.973 1.00 1.00 C ATOM 302 OG1 THR A 22 44.485 -14.019 7.964 1.00 1.00 O ATOM 303 CG2 THR A 22 46.455 -13.105 6.917 1.00 1.00 C ATOM 0 H THR A 22 43.043 -13.918 6.651 1.00 1.00 H new ATOM 0 HA THR A 22 45.290 -13.804 4.879 1.00 1.00 H new ATOM 0 HB THR A 22 46.011 -15.187 7.223 1.00 1.00 H new ATOM 0 HG1 THR A 22 44.918 -13.915 8.837 1.00 1.00 H new ATOM 0 HG21 THR A 22 46.938 -12.989 7.887 1.00 1.00 H new ATOM 0 HG22 THR A 22 47.211 -13.302 6.157 1.00 1.00 H new ATOM 0 HG23 THR A 22 45.919 -12.190 6.667 1.00 1.00 H new ATOM 311 N ASP A 23 43.804 -16.632 5.297 1.00 1.00 N ATOM 312 CA ASP A 23 43.787 -18.034 4.898 1.00 1.00 C ATOM 313 C ASP A 23 43.208 -18.187 3.496 1.00 1.00 C ATOM 314 O ASP A 23 43.847 -18.752 2.609 1.00 1.00 O ATOM 315 CB ASP A 23 42.953 -18.849 5.889 1.00 1.00 C ATOM 316 CG ASP A 23 43.681 -18.952 7.224 1.00 1.00 C ATOM 317 OD1 ASP A 23 44.470 -19.870 7.377 1.00 1.00 O ATOM 318 OD2 ASP A 23 43.440 -18.111 8.075 1.00 1.00 O ATOM 0 H ASP A 23 42.923 -16.287 5.678 1.00 1.00 H new ATOM 0 HA ASP A 23 44.813 -18.403 4.896 1.00 1.00 H new ATOM 0 HB2 ASP A 23 41.980 -18.378 6.032 1.00 1.00 H new ATOM 0 HB3 ASP A 23 42.769 -19.846 5.488 1.00 1.00 H new ATOM 323 N TRP A 24 41.994 -17.680 3.304 1.00 1.00 N ATOM 324 CA TRP A 24 41.338 -17.766 2.005 1.00 1.00 C ATOM 325 C TRP A 24 42.330 -17.477 0.883 1.00 1.00 C ATOM 326 O TRP A 24 42.312 -18.133 -0.158 1.00 1.00 O ATOM 327 CB TRP A 24 40.182 -16.766 1.937 1.00 1.00 C ATOM 328 CG TRP A 24 40.103 -16.187 0.561 1.00 1.00 C ATOM 329 CD1 TRP A 24 39.548 -16.800 -0.509 1.00 1.00 C ATOM 330 CD2 TRP A 24 40.584 -14.895 0.089 1.00 1.00 C ATOM 331 NE1 TRP A 24 39.656 -15.967 -1.608 1.00 1.00 N ATOM 332 CE2 TRP A 24 40.288 -14.781 -1.290 1.00 1.00 C ATOM 333 CE3 TRP A 24 41.241 -13.821 0.716 1.00 1.00 C ATOM 334 CZ2 TRP A 24 40.631 -13.642 -2.021 1.00 1.00 C ATOM 335 CZ3 TRP A 24 41.588 -12.674 -0.016 1.00 1.00 C ATOM 336 CH2 TRP A 24 41.284 -12.585 -1.381 1.00 1.00 C ATOM 0 H TRP A 24 41.449 -17.209 4.026 1.00 1.00 H new ATOM 0 HA TRP A 24 40.951 -18.777 1.881 1.00 1.00 H new ATOM 0 HB2 TRP A 24 39.244 -17.261 2.189 1.00 1.00 H new ATOM 0 HB3 TRP A 24 40.330 -15.972 2.669 1.00 1.00 H new ATOM 0 HD1 TRP A 24 39.094 -17.780 -0.506 1.00 1.00 H new ATOM 0 HE1 TRP A 24 39.311 -16.200 -2.539 1.00 1.00 H new ATOM 0 HE3 TRP A 24 41.480 -13.879 1.768 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 40.394 -13.578 -3.073 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 42.092 -11.855 0.476 1.00 1.00 H new ATOM 0 HH2 TRP A 24 41.554 -11.700 -1.938 1.00 1.00 H new ATOM 347 N LYS A 25 43.193 -16.490 1.102 1.00 1.00 N ATOM 348 CA LYS A 25 44.188 -16.122 0.102 1.00 1.00 C ATOM 349 C LYS A 25 44.972 -17.349 -0.351 1.00 1.00 C ATOM 350 O LYS A 25 45.322 -17.476 -1.525 1.00 1.00 O ATOM 351 CB LYS A 25 45.152 -15.084 0.681 1.00 1.00 C ATOM 352 CG LYS A 25 45.879 -14.370 -0.460 1.00 1.00 C ATOM 353 CD LYS A 25 46.860 -13.350 0.120 1.00 1.00 C ATOM 354 CE LYS A 25 47.379 -12.446 -1.000 1.00 1.00 C ATOM 355 NZ LYS A 25 48.809 -12.111 -0.745 1.00 1.00 N ATOM 0 H LYS A 25 43.224 -15.934 1.957 1.00 1.00 H new ATOM 0 HA LYS A 25 43.671 -15.697 -0.758 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.604 -14.361 1.286 1.00 1.00 H new ATOM 0 HB3 LYS A 25 45.873 -15.569 1.339 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.412 -15.094 -1.075 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.159 -13.870 -1.108 1.00 1.00 H new ATOM 0 HD2 LYS A 25 46.368 -12.751 0.886 1.00 1.00 H new ATOM 0 HD3 LYS A 25 47.692 -13.863 0.602 1.00 1.00 H new ATOM 0 HE2 LYS A 25 47.278 -12.947 -1.963 1.00 1.00 H new ATOM 0 HE3 LYS A 25 46.784 -11.534 -1.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 49.163 -11.496 -1.506 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 48.893 -11.617 0.166 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 49.371 -12.986 -0.717 1.00 1.00 H new ATOM 369 N SER A 26 45.246 -18.251 0.585 1.00 1.00 N ATOM 370 CA SER A 26 45.991 -19.464 0.270 1.00 1.00 C ATOM 371 C SER A 26 45.040 -20.637 0.050 1.00 1.00 C ATOM 372 O SER A 26 45.330 -21.547 -0.727 1.00 1.00 O ATOM 373 CB SER A 26 46.957 -19.795 1.407 1.00 1.00 C ATOM 374 OG SER A 26 48.035 -18.869 1.392 1.00 1.00 O ATOM 0 H SER A 26 44.965 -18.166 1.562 1.00 1.00 H new ATOM 0 HA SER A 26 46.555 -19.292 -0.647 1.00 1.00 H new ATOM 0 HB2 SER A 26 46.438 -19.751 2.365 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.334 -20.812 1.295 1.00 1.00 H new ATOM 0 HG SER A 26 48.656 -19.078 2.121 1.00 1.00 H new ATOM 380 N SER A 27 43.904 -20.610 0.740 1.00 1.00 N ATOM 381 CA SER A 27 42.920 -21.678 0.613 1.00 1.00 C ATOM 382 C SER A 27 41.887 -21.330 -0.455 1.00 1.00 C ATOM 383 O SER A 27 40.842 -21.971 -0.550 1.00 1.00 O ATOM 384 CB SER A 27 42.213 -21.901 1.950 1.00 1.00 C ATOM 385 OG SER A 27 43.023 -22.729 2.775 1.00 1.00 O ATOM 0 H SER A 27 43.644 -19.866 1.388 1.00 1.00 H new ATOM 0 HA SER A 27 43.440 -22.590 0.320 1.00 1.00 H new ATOM 0 HB2 SER A 27 42.029 -20.946 2.442 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.242 -22.368 1.788 1.00 1.00 H new ATOM 0 HG SER A 27 42.574 -22.873 3.634 1.00 1.00 H new ATOM 391 N GLY A 28 42.189 -20.313 -1.254 1.00 1.00 N ATOM 392 CA GLY A 28 41.278 -19.891 -2.312 1.00 1.00 C ATOM 393 C GLY A 28 41.504 -20.704 -3.582 1.00 1.00 C ATOM 394 O GLY A 28 40.834 -20.494 -4.592 1.00 1.00 O ATOM 0 H GLY A 28 43.050 -19.769 -1.191 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.247 -20.010 -1.978 1.00 1.00 H new ATOM 0 HA3 GLY A 28 41.425 -18.832 -2.523 1.00 1.00 H new ATOM 398 N ALA A 29 42.455 -21.631 -3.522 1.00 1.00 N ATOM 399 CA ALA A 29 42.763 -22.471 -4.674 1.00 1.00 C ATOM 400 C ALA A 29 42.167 -23.864 -4.497 1.00 1.00 C ATOM 401 O ALA A 29 42.806 -24.868 -4.813 1.00 1.00 O ATOM 402 CB ALA A 29 44.279 -22.582 -4.848 1.00 1.00 C ATOM 0 H ALA A 29 43.022 -21.819 -2.695 1.00 1.00 H new ATOM 0 HA ALA A 29 42.327 -22.012 -5.561 1.00 1.00 H new ATOM 0 HB1 ALA A 29 44.501 -23.211 -5.710 1.00 1.00 H new ATOM 0 HB2 ALA A 29 44.701 -21.589 -5.005 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.716 -23.025 -3.953 1.00 1.00 H new ATOM 408 N LEU A 30 40.938 -23.917 -3.993 1.00 1.00 N ATOM 409 CA LEU A 30 40.268 -25.196 -3.781 1.00 1.00 C ATOM 410 C LEU A 30 38.754 -25.011 -3.690 1.00 1.00 C ATOM 411 O LEU A 30 37.990 -25.882 -4.106 1.00 1.00 O ATOM 412 CB LEU A 30 40.784 -25.854 -2.499 1.00 1.00 C ATOM 413 CG LEU A 30 40.571 -24.913 -1.313 1.00 1.00 C ATOM 414 CD1 LEU A 30 39.526 -25.511 -0.369 1.00 1.00 C ATOM 415 CD2 LEU A 30 41.892 -24.735 -0.560 1.00 1.00 C ATOM 0 H LEU A 30 40.390 -23.099 -3.726 1.00 1.00 H new ATOM 0 HA LEU A 30 40.489 -25.839 -4.633 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.262 -26.795 -2.327 1.00 1.00 H new ATOM 0 HB3 LEU A 30 41.843 -26.091 -2.602 1.00 1.00 H new ATOM 0 HG LEU A 30 40.224 -23.945 -1.675 1.00 1.00 H new ATOM 0 HD11 LEU A 30 39.374 -24.841 0.477 1.00 1.00 H new ATOM 0 HD12 LEU A 30 38.585 -25.641 -0.903 1.00 1.00 H new ATOM 0 HD13 LEU A 30 39.874 -26.478 -0.007 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.741 -24.064 0.286 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.238 -25.703 -0.198 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.639 -24.311 -1.231 1.00 1.00 H new ATOM 446 N PRO A 32 36.953 -22.646 -5.268 1.00 1.00 N ATOM 447 CA PRO A 32 36.401 -22.316 -6.616 1.00 1.00 C ATOM 448 C PRO A 32 36.031 -23.567 -7.407 1.00 1.00 C ATOM 449 O PRO A 32 35.073 -23.563 -8.177 1.00 1.00 O ATOM 450 CB PRO A 32 37.530 -21.549 -7.316 1.00 1.00 C ATOM 451 CG PRO A 32 38.457 -21.112 -6.231 1.00 1.00 C ATOM 452 CD PRO A 32 38.325 -22.138 -5.110 1.00 1.00 C ATOM 0 HA PRO A 32 35.480 -21.739 -6.539 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.044 -22.183 -8.038 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.139 -20.692 -7.865 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.484 -21.064 -6.594 1.00 1.00 H new ATOM 0 HG3 PRO A 32 38.197 -20.115 -5.877 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.062 -22.935 -5.207 1.00 1.00 H new ATOM 0 HD3 PRO A 32 38.474 -21.684 -4.131 1.00 1.00 H new ATOM 460 N ALA A 33 36.800 -24.632 -7.214 1.00 1.00 N ATOM 461 CA ALA A 33 36.544 -25.882 -7.922 1.00 1.00 C ATOM 462 C ALA A 33 35.092 -26.314 -7.751 1.00 1.00 C ATOM 463 O ALA A 33 34.313 -26.291 -8.704 1.00 1.00 O ATOM 464 CB ALA A 33 37.472 -26.979 -7.397 1.00 1.00 C ATOM 0 H ALA A 33 37.599 -24.657 -6.580 1.00 1.00 H new ATOM 0 HA ALA A 33 36.736 -25.720 -8.983 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.275 -27.909 -7.931 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.509 -26.684 -7.554 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.294 -27.127 -6.332 1.00 1.00 H new ATOM 470 N ILE A 34 34.733 -26.711 -6.535 1.00 1.00 N ATOM 471 CA ILE A 34 33.369 -27.148 -6.260 1.00 1.00 C ATOM 472 C ILE A 34 32.375 -26.098 -6.740 1.00 1.00 C ATOM 473 O ILE A 34 31.392 -26.418 -7.409 1.00 1.00 O ATOM 474 CB ILE A 34 33.191 -27.388 -4.757 1.00 1.00 C ATOM 475 CG1 ILE A 34 33.657 -28.810 -4.415 1.00 1.00 C ATOM 476 CG2 ILE A 34 31.719 -27.216 -4.370 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.502 -29.800 -4.588 1.00 1.00 C ATOM 0 H ILE A 34 35.360 -26.739 -5.731 1.00 1.00 H new ATOM 0 HA ILE A 34 33.182 -28.080 -6.794 1.00 1.00 H new ATOM 0 HB ILE A 34 33.787 -26.664 -4.201 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.488 -29.093 -5.060 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.024 -28.844 -3.389 1.00 1.00 H new ATOM 0 HG21 ILE A 34 31.602 -27.388 -3.300 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.395 -26.204 -4.612 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.111 -27.933 -4.922 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.845 -30.805 -4.343 1.00 1.00 H new ATOM 0 HD12 ILE A 34 31.683 -29.523 -3.924 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.155 -29.777 -5.621 1.00 1.00 H new ATOM 489 N TYR A 35 32.640 -24.845 -6.396 1.00 1.00 N ATOM 490 CA TYR A 35 31.767 -23.753 -6.798 1.00 1.00 C ATOM 491 C TYR A 35 31.538 -23.782 -8.305 1.00 1.00 C ATOM 492 O TYR A 35 30.415 -23.984 -8.768 1.00 1.00 O ATOM 493 CB TYR A 35 32.395 -22.417 -6.401 1.00 1.00 C ATOM 494 CG TYR A 35 31.631 -21.828 -5.240 1.00 1.00 C ATOM 495 CD1 TYR A 35 30.474 -21.073 -5.473 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.076 -22.038 -3.929 1.00 1.00 C ATOM 497 CE1 TYR A 35 29.764 -20.529 -4.397 1.00 1.00 C ATOM 498 CE2 TYR A 35 31.366 -21.494 -2.852 1.00 1.00 C ATOM 499 CZ TYR A 35 30.210 -20.740 -3.086 1.00 1.00 C ATOM 500 OH TYR A 35 29.510 -20.204 -2.025 1.00 1.00 O ATOM 0 H TYR A 35 33.448 -24.561 -5.842 1.00 1.00 H new ATOM 0 HA TYR A 35 30.808 -23.869 -6.294 1.00 1.00 H new ATOM 0 HB2 TYR A 35 33.440 -22.561 -6.127 1.00 1.00 H new ATOM 0 HB3 TYR A 35 32.379 -21.730 -7.247 1.00 1.00 H new ATOM 0 HD1 TYR A 35 30.130 -20.911 -6.484 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.968 -22.620 -3.749 1.00 1.00 H new ATOM 0 HE1 TYR A 35 28.872 -19.947 -4.577 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.710 -21.656 -1.841 1.00 1.00 H new ATOM 0 HH TYR A 35 29.953 -20.446 -1.185 1.00 1.00 H new ATOM 510 N MET A 36 32.610 -23.582 -9.064 1.00 1.00 N ATOM 511 CA MET A 36 32.519 -23.587 -10.519 1.00 1.00 C ATOM 512 C MET A 36 31.808 -24.842 -11.008 1.00 1.00 C ATOM 513 O MET A 36 30.802 -24.761 -11.713 1.00 1.00 O ATOM 514 CB MET A 36 33.919 -23.523 -11.131 1.00 1.00 C ATOM 515 CG MET A 36 34.296 -22.065 -11.404 1.00 1.00 C ATOM 516 SD MET A 36 33.861 -21.047 -9.971 1.00 1.00 S ATOM 517 CE MET A 36 32.777 -19.888 -10.841 1.00 1.00 C ATOM 0 H MET A 36 33.547 -23.415 -8.698 1.00 1.00 H new ATOM 0 HA MET A 36 31.946 -22.713 -10.829 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.643 -23.975 -10.454 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.948 -24.096 -12.058 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.364 -21.987 -11.608 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.775 -21.704 -12.291 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.304 -19.221 -10.120 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.364 -19.301 -11.547 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.009 -20.443 -11.380 1.00 1.00 H new ATOM 527 N LEU A 37 32.335 -26.004 -10.634 1.00 1.00 N ATOM 528 CA LEU A 37 31.734 -27.261 -11.053 1.00 1.00 C ATOM 529 C LEU A 37 30.241 -27.252 -10.777 1.00 1.00 C ATOM 530 O LEU A 37 29.477 -27.877 -11.502 1.00 1.00 O ATOM 531 CB LEU A 37 32.372 -28.441 -10.315 1.00 1.00 C ATOM 532 CG LEU A 37 31.809 -29.763 -10.867 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.244 -29.955 -12.325 1.00 1.00 C ATOM 534 CD2 LEU A 37 32.338 -30.927 -10.026 1.00 1.00 C ATOM 0 H LEU A 37 33.166 -26.099 -10.050 1.00 1.00 H new ATOM 0 HA LEU A 37 31.907 -27.373 -12.123 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.455 -28.416 -10.437 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.170 -28.366 -9.246 1.00 1.00 H new ATOM 0 HG LEU A 37 30.720 -29.734 -10.820 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.840 -30.893 -12.705 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.869 -29.128 -12.928 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.332 -29.980 -12.380 1.00 1.00 H new ATOM 0 HD21 LEU A 37 31.942 -31.866 -10.414 1.00 1.00 H new ATOM 0 HD22 LEU A 37 33.427 -30.945 -10.074 1.00 1.00 H new ATOM 0 HD23 LEU A 37 32.023 -30.800 -8.990 1.00 1.00 H new ATOM 546 N VAL A 38 29.836 -26.558 -9.718 1.00 1.00 N ATOM 547 CA VAL A 38 28.424 -26.491 -9.352 1.00 1.00 C ATOM 548 C VAL A 38 27.789 -25.215 -9.893 1.00 1.00 C ATOM 549 O VAL A 38 26.584 -25.002 -9.756 1.00 1.00 O ATOM 550 CB VAL A 38 28.279 -26.529 -7.830 1.00 1.00 C ATOM 551 CG1 VAL A 38 26.815 -26.296 -7.450 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.728 -27.895 -7.309 1.00 1.00 C ATOM 0 H VAL A 38 30.460 -26.037 -9.102 1.00 1.00 H new ATOM 0 HA VAL A 38 27.914 -27.349 -9.789 1.00 1.00 H new ATOM 0 HB VAL A 38 28.898 -25.749 -7.387 1.00 1.00 H new ATOM 0 HG11 VAL A 38 26.712 -26.323 -6.365 1.00 1.00 H new ATOM 0 HG12 VAL A 38 26.493 -25.323 -7.821 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.196 -27.076 -7.893 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.625 -27.923 -6.224 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.109 -28.675 -7.752 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.771 -28.062 -7.579 1.00 1.00 H new ATOM 562 N PHE A 39 28.607 -24.366 -10.506 1.00 1.00 N ATOM 563 CA PHE A 39 28.113 -23.111 -11.064 1.00 1.00 C ATOM 564 C PHE A 39 27.684 -23.299 -12.515 1.00 1.00 C ATOM 565 O PHE A 39 26.656 -22.773 -12.941 1.00 1.00 O ATOM 566 CB PHE A 39 29.205 -22.041 -10.988 1.00 1.00 C ATOM 567 CG PHE A 39 28.577 -20.671 -11.074 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.213 -20.143 -12.319 1.00 1.00 C ATOM 569 CD2 PHE A 39 28.360 -19.926 -9.908 1.00 1.00 C ATOM 570 CE1 PHE A 39 27.634 -18.871 -12.398 1.00 1.00 C ATOM 571 CE2 PHE A 39 27.781 -18.654 -9.987 1.00 1.00 C ATOM 572 CZ PHE A 39 27.418 -18.127 -11.233 1.00 1.00 C ATOM 0 H PHE A 39 29.608 -24.521 -10.629 1.00 1.00 H new ATOM 0 HA PHE A 39 27.249 -22.792 -10.481 1.00 1.00 H new ATOM 0 HB2 PHE A 39 29.761 -22.140 -10.056 1.00 1.00 H new ATOM 0 HB3 PHE A 39 29.919 -22.177 -11.801 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.379 -20.717 -13.218 1.00 1.00 H new ATOM 0 HD2 PHE A 39 28.640 -20.333 -8.948 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.354 -18.464 -13.358 1.00 1.00 H new ATOM 0 HE2 PHE A 39 27.614 -18.079 -9.088 1.00 1.00 H new ATOM 0 HZ PHE A 39 26.971 -17.146 -11.294 1.00 1.00 H new ATOM 582 N LEU A 40 28.480 -24.048 -13.270 1.00 1.00 N ATOM 583 CA LEU A 40 28.168 -24.293 -14.674 1.00 1.00 C ATOM 584 C LEU A 40 26.966 -25.224 -14.810 1.00 1.00 C ATOM 585 O LEU A 40 26.331 -25.277 -15.863 1.00 1.00 O ATOM 586 CB LEU A 40 29.383 -24.893 -15.394 1.00 1.00 C ATOM 587 CG LEU A 40 29.860 -26.160 -14.674 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.350 -27.398 -15.418 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.390 -26.184 -14.652 1.00 1.00 C ATOM 0 H LEU A 40 29.337 -24.492 -12.939 1.00 1.00 H new ATOM 0 HA LEU A 40 27.918 -23.338 -15.137 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.122 -25.130 -16.425 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.190 -24.162 -15.429 1.00 1.00 H new ATOM 0 HG LEU A 40 29.475 -26.163 -13.654 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.690 -28.297 -14.904 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.260 -27.385 -15.442 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.736 -27.395 -16.437 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.732 -27.084 -14.141 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.769 -26.181 -15.674 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.760 -25.304 -14.125 1.00 1.00 H new ATOM 601 N LEU A 41 26.656 -25.950 -13.737 1.00 1.00 N ATOM 602 CA LEU A 41 25.520 -26.873 -13.745 1.00 1.00 C ATOM 603 C LEU A 41 24.422 -26.370 -12.813 1.00 1.00 C ATOM 604 O LEU A 41 23.309 -26.897 -12.809 1.00 1.00 O ATOM 605 CB LEU A 41 25.971 -28.276 -13.313 1.00 1.00 C ATOM 606 CG LEU A 41 26.655 -28.213 -11.946 1.00 1.00 C ATOM 607 CD1 LEU A 41 25.629 -28.038 -10.814 1.00 1.00 C ATOM 608 CD2 LEU A 41 27.438 -29.508 -11.718 1.00 1.00 C ATOM 0 H LEU A 41 27.171 -25.918 -12.857 1.00 1.00 H new ATOM 0 HA LEU A 41 25.124 -26.926 -14.759 1.00 1.00 H new ATOM 0 HB2 LEU A 41 25.111 -28.944 -13.267 1.00 1.00 H new ATOM 0 HB3 LEU A 41 26.657 -28.689 -14.052 1.00 1.00 H new ATOM 0 HG LEU A 41 27.325 -27.353 -11.937 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.148 -27.997 -9.856 1.00 1.00 H new ATOM 0 HD12 LEU A 41 25.074 -27.112 -10.966 1.00 1.00 H new ATOM 0 HD13 LEU A 41 24.937 -28.880 -10.816 1.00 1.00 H new ATOM 0 HD21 LEU A 41 27.928 -29.470 -10.745 1.00 1.00 H new ATOM 0 HD22 LEU A 41 26.754 -30.356 -11.747 1.00 1.00 H new ATOM 0 HD23 LEU A 41 28.190 -29.621 -12.499 1.00 1.00 H new ATOM 620 N GLY A 42 24.745 -25.348 -12.026 1.00 1.00 N ATOM 621 CA GLY A 42 23.782 -24.777 -11.091 1.00 1.00 C ATOM 622 C GLY A 42 23.311 -23.406 -11.562 1.00 1.00 C ATOM 623 O GLY A 42 22.525 -22.743 -10.884 1.00 1.00 O ATOM 0 H GLY A 42 25.661 -24.900 -12.017 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.926 -25.445 -10.991 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.236 -24.690 -10.104 1.00 1.00 H new ATOM 627 N THR A 43 23.797 -22.988 -12.727 1.00 1.00 N ATOM 628 CA THR A 43 23.424 -21.693 -13.285 1.00 1.00 C ATOM 629 C THR A 43 23.001 -21.839 -14.744 1.00 1.00 C ATOM 630 O THR A 43 22.761 -20.845 -15.430 1.00 1.00 O ATOM 631 CB THR A 43 24.603 -20.722 -13.188 1.00 1.00 C ATOM 632 OG1 THR A 43 25.310 -20.960 -11.979 1.00 1.00 O ATOM 633 CG2 THR A 43 24.085 -19.284 -13.205 1.00 1.00 C ATOM 0 H THR A 43 24.447 -23.525 -13.301 1.00 1.00 H new ATOM 0 HA THR A 43 22.583 -21.301 -12.712 1.00 1.00 H new ATOM 0 HB THR A 43 25.271 -20.874 -14.036 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.233 -21.217 -12.185 1.00 1.00 H new ATOM 0 HG21 THR A 43 24.926 -18.594 -13.136 1.00 1.00 H new ATOM 0 HG22 THR A 43 23.543 -19.104 -14.133 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.417 -19.128 -12.358 1.00 1.00 H new ATOM 641 N THR A 44 22.915 -23.084 -15.208 1.00 1.00 N ATOM 642 CA THR A 44 22.521 -23.356 -16.587 1.00 1.00 C ATOM 643 C THR A 44 21.234 -24.174 -16.624 1.00 1.00 C ATOM 644 O THR A 44 20.375 -23.958 -17.479 1.00 1.00 O ATOM 645 CB THR A 44 23.639 -24.116 -17.305 1.00 1.00 C ATOM 646 OG1 THR A 44 23.467 -23.994 -18.710 1.00 1.00 O ATOM 647 CG2 THR A 44 23.601 -25.595 -16.912 1.00 1.00 C ATOM 0 H THR A 44 23.112 -23.916 -14.652 1.00 1.00 H new ATOM 0 HA THR A 44 22.345 -22.407 -17.093 1.00 1.00 H new ATOM 0 HB THR A 44 24.602 -23.694 -17.016 1.00 1.00 H new ATOM 0 HG1 THR A 44 24.183 -24.479 -19.171 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.400 -26.129 -17.427 1.00 1.00 H new ATOM 0 HG22 THR A 44 23.738 -25.689 -15.835 1.00 1.00 H new ATOM 0 HG23 THR A 44 22.639 -26.022 -17.194 1.00 1.00 H new ATOM 655 N GLY A 45 21.111 -25.111 -15.687 1.00 1.00 N ATOM 656 CA GLY A 45 19.927 -25.962 -15.612 1.00 1.00 C ATOM 657 C GLY A 45 19.159 -25.701 -14.322 1.00 1.00 C ATOM 658 O GLY A 45 18.233 -26.438 -13.980 1.00 1.00 O ATOM 0 H GLY A 45 21.814 -25.300 -14.972 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.282 -25.773 -16.470 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.222 -27.010 -15.660 1.00 1.00 H new ATOM 662 N ASN A 46 19.550 -24.647 -13.612 1.00 1.00 N ATOM 663 CA ASN A 46 18.895 -24.293 -12.359 1.00 1.00 C ATOM 664 C ASN A 46 18.611 -22.795 -12.311 1.00 1.00 C ATOM 665 O ASN A 46 17.489 -22.375 -12.029 1.00 1.00 O ATOM 666 CB ASN A 46 19.786 -24.683 -11.178 1.00 1.00 C ATOM 667 CG ASN A 46 19.903 -26.201 -11.093 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.132 -26.846 -10.382 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.830 -26.814 -11.778 1.00 1.00 N ATOM 0 H ASN A 46 20.313 -24.026 -13.882 1.00 1.00 H new ATOM 0 HA ASN A 46 17.951 -24.834 -12.296 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.775 -24.240 -11.296 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.369 -24.290 -10.251 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.916 -27.829 -11.725 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.468 -26.278 -12.366 1.00 1.00 H new ATOM 676 N GLY A 47 19.636 -21.995 -12.588 1.00 1.00 N ATOM 677 CA GLY A 47 19.484 -20.545 -12.574 1.00 1.00 C ATOM 678 C GLY A 47 18.425 -20.100 -13.574 1.00 1.00 C ATOM 679 O GLY A 47 17.517 -19.340 -13.234 1.00 1.00 O ATOM 0 H GLY A 47 20.573 -22.323 -12.823 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.207 -20.214 -11.573 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.437 -20.073 -12.813 1.00 1.00 H new ATOM 683 N LEU A 48 18.544 -20.578 -14.808 1.00 1.00 N ATOM 684 CA LEU A 48 17.588 -20.221 -15.851 1.00 1.00 C ATOM 685 C LEU A 48 16.160 -20.402 -15.346 1.00 1.00 C ATOM 686 O LEU A 48 15.338 -19.490 -15.438 1.00 1.00 O ATOM 687 CB LEU A 48 17.815 -21.096 -17.088 1.00 1.00 C ATOM 688 CG LEU A 48 16.923 -20.622 -18.243 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.320 -19.204 -18.672 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.088 -21.572 -19.430 1.00 1.00 C ATOM 0 H LEU A 48 19.287 -21.209 -15.109 1.00 1.00 H new ATOM 0 HA LEU A 48 17.737 -19.175 -16.118 1.00 1.00 H new ATOM 0 HB2 LEU A 48 18.863 -21.052 -17.386 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.594 -22.137 -16.852 1.00 1.00 H new ATOM 0 HG LEU A 48 15.885 -20.616 -17.911 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.680 -18.879 -19.492 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.203 -18.523 -17.829 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.359 -19.201 -19.000 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.456 -21.239 -20.253 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.130 -21.576 -19.751 1.00 1.00 H new ATOM 0 HD23 LEU A 48 16.796 -22.579 -19.133 1.00 1.00 H new ATOM 702 N VAL A 49 15.870 -21.584 -14.811 1.00 1.00 N ATOM 703 CA VAL A 49 14.538 -21.870 -14.294 1.00 1.00 C ATOM 704 C VAL A 49 14.185 -20.907 -13.166 1.00 1.00 C ATOM 705 O VAL A 49 13.311 -20.053 -13.316 1.00 1.00 O ATOM 706 CB VAL A 49 14.474 -23.308 -13.777 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.302 -23.450 -12.805 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.276 -24.264 -14.956 1.00 1.00 C ATOM 0 H VAL A 49 16.534 -22.353 -14.725 1.00 1.00 H new ATOM 0 HA VAL A 49 13.820 -21.744 -15.104 1.00 1.00 H new ATOM 0 HB VAL A 49 15.404 -23.551 -13.262 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.257 -24.475 -12.437 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.441 -22.769 -11.966 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.372 -23.208 -13.319 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.230 -25.289 -14.589 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.346 -24.020 -15.470 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.111 -24.164 -15.650 1.00 1.00 H new ATOM 718 N LEU A 50 14.872 -21.049 -12.037 1.00 1.00 N ATOM 719 CA LEU A 50 14.624 -20.183 -10.890 1.00 1.00 C ATOM 720 C LEU A 50 14.617 -18.719 -11.319 1.00 1.00 C ATOM 721 O LEU A 50 14.044 -17.867 -10.643 1.00 1.00 O ATOM 722 CB LEU A 50 15.705 -20.400 -9.827 1.00 1.00 C ATOM 723 CG LEU A 50 15.734 -21.875 -9.412 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.861 -22.098 -8.404 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.396 -22.262 -8.772 1.00 1.00 C ATOM 0 H LEU A 50 15.599 -21.750 -11.892 1.00 1.00 H new ATOM 0 HA LEU A 50 13.649 -20.434 -10.472 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.678 -20.103 -10.218 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.506 -19.772 -8.959 1.00 1.00 H new ATOM 0 HG LEU A 50 15.903 -22.492 -10.294 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.882 -23.147 -8.108 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.814 -21.830 -8.859 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.691 -21.477 -7.525 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.423 -23.312 -8.479 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.222 -21.644 -7.891 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.591 -22.106 -9.490 1.00 1.00 H new ATOM 737 N TRP A 51 15.258 -18.438 -12.449 1.00 1.00 N ATOM 738 CA TRP A 51 15.317 -17.073 -12.962 1.00 1.00 C ATOM 739 C TRP A 51 14.068 -16.755 -13.777 1.00 1.00 C ATOM 740 O TRP A 51 13.483 -15.682 -13.639 1.00 1.00 O ATOM 741 CB TRP A 51 16.559 -16.899 -13.839 1.00 1.00 C ATOM 742 CG TRP A 51 16.524 -15.552 -14.484 1.00 1.00 C ATOM 743 CD1 TRP A 51 17.076 -14.429 -13.969 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.917 -15.166 -15.752 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.846 -13.378 -14.840 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.136 -13.782 -15.953 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.205 -15.875 -16.736 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.665 -13.125 -17.090 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.730 -15.216 -17.883 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.960 -13.844 -18.059 1.00 1.00 C ATOM 0 H TRP A 51 15.740 -19.130 -13.023 1.00 1.00 H new ATOM 0 HA TRP A 51 15.371 -16.387 -12.116 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.461 -17.003 -13.236 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.593 -17.678 -14.600 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.609 -14.363 -13.032 1.00 1.00 H new ATOM 0 HE1 TRP A 51 17.162 -12.422 -14.679 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.022 -16.932 -16.610 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.844 -12.068 -17.220 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.185 -15.770 -18.633 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.593 -13.343 -18.943 1.00 1.00 H new ATOM 761 N THR A 52 13.666 -17.696 -14.624 1.00 1.00 N ATOM 762 CA THR A 52 12.483 -17.507 -15.456 1.00 1.00 C ATOM 763 C THR A 52 11.225 -17.486 -14.594 1.00 1.00 C ATOM 764 O THR A 52 10.338 -16.656 -14.792 1.00 1.00 O ATOM 765 CB THR A 52 12.381 -18.634 -16.484 1.00 1.00 C ATOM 766 OG1 THR A 52 13.379 -18.456 -17.480 1.00 1.00 O ATOM 767 CG2 THR A 52 10.998 -18.611 -17.136 1.00 1.00 C ATOM 0 H THR A 52 14.138 -18.591 -14.752 1.00 1.00 H new ATOM 0 HA THR A 52 12.573 -16.552 -15.974 1.00 1.00 H new ATOM 0 HB THR A 52 12.529 -19.593 -15.987 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.610 -17.506 -17.546 1.00 1.00 H new ATOM 0 HG21 THR A 52 10.928 -19.415 -17.868 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.233 -18.748 -16.372 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.846 -17.653 -17.633 1.00 1.00 H new ATOM 775 N VAL A 53 11.155 -18.405 -13.637 1.00 1.00 N ATOM 776 CA VAL A 53 10.003 -18.484 -12.751 1.00 1.00 C ATOM 777 C VAL A 53 9.899 -17.227 -11.894 1.00 1.00 C ATOM 778 O VAL A 53 8.844 -16.598 -11.824 1.00 1.00 O ATOM 779 CB VAL A 53 10.122 -19.711 -11.846 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.060 -19.642 -10.747 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.912 -20.978 -12.677 1.00 1.00 C ATOM 0 H VAL A 53 11.878 -19.101 -13.457 1.00 1.00 H new ATOM 0 HA VAL A 53 9.105 -18.570 -13.362 1.00 1.00 H new ATOM 0 HB VAL A 53 11.113 -19.732 -11.392 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.146 -20.517 -10.103 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.208 -18.739 -10.154 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.069 -19.621 -11.200 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.997 -21.854 -12.033 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.921 -20.955 -13.131 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.668 -21.029 -13.460 1.00 1.00 H new ATOM 791 N PHE A 54 11.002 -16.864 -11.247 1.00 1.00 N ATOM 792 CA PHE A 54 11.022 -15.678 -10.400 1.00 1.00 C ATOM 793 C PHE A 54 10.425 -14.485 -11.139 1.00 1.00 C ATOM 794 O PHE A 54 10.124 -13.455 -10.535 1.00 1.00 O ATOM 795 CB PHE A 54 12.459 -15.357 -9.985 1.00 1.00 C ATOM 796 CG PHE A 54 12.777 -16.061 -8.687 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.459 -17.415 -8.529 1.00 1.00 C ATOM 798 CD2 PHE A 54 13.390 -15.359 -7.642 1.00 1.00 C ATOM 799 CE1 PHE A 54 12.753 -18.068 -7.327 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.685 -16.013 -6.439 1.00 1.00 C ATOM 801 CZ PHE A 54 13.365 -17.367 -6.282 1.00 1.00 C ATOM 0 H PHE A 54 11.887 -17.370 -11.292 1.00 1.00 H new ATOM 0 HA PHE A 54 10.424 -15.878 -9.511 1.00 1.00 H new ATOM 0 HB2 PHE A 54 13.153 -15.675 -10.763 1.00 1.00 H new ATOM 0 HB3 PHE A 54 12.583 -14.281 -9.867 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.986 -17.956 -9.335 1.00 1.00 H new ATOM 0 HD2 PHE A 54 13.635 -14.314 -7.763 1.00 1.00 H new ATOM 0 HE1 PHE A 54 12.508 -19.113 -7.206 1.00 1.00 H new ATOM 0 HE2 PHE A 54 14.159 -15.473 -5.633 1.00 1.00 H new ATOM 0 HZ PHE A 54 13.591 -17.871 -5.354 1.00 1.00 H new ATOM 811 N ARG A 55 10.257 -14.632 -12.450 1.00 1.00 N ATOM 812 CA ARG A 55 9.695 -13.560 -13.264 1.00 1.00 C ATOM 813 C ARG A 55 8.237 -13.852 -13.607 1.00 1.00 C ATOM 814 O ARG A 55 7.470 -12.942 -13.920 1.00 1.00 O ATOM 815 CB ARG A 55 10.502 -13.406 -14.554 1.00 1.00 C ATOM 816 CG ARG A 55 11.655 -12.427 -14.321 1.00 1.00 C ATOM 817 CD ARG A 55 12.792 -12.738 -15.296 1.00 1.00 C ATOM 818 NE ARG A 55 12.258 -13.275 -16.541 1.00 1.00 N ATOM 819 CZ ARG A 55 11.742 -12.477 -17.469 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.708 -11.187 -17.275 1.00 1.00 N ATOM 821 NH2 ARG A 55 11.268 -12.983 -18.575 1.00 1.00 N ATOM 0 H ARG A 55 10.500 -15.476 -12.968 1.00 1.00 H new ATOM 0 HA ARG A 55 9.743 -12.634 -12.692 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.891 -14.374 -14.870 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.859 -13.043 -15.356 1.00 1.00 H new ATOM 0 HG2 ARG A 55 11.311 -11.403 -14.462 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.011 -12.505 -13.294 1.00 1.00 H new ATOM 0 HD2 ARG A 55 13.364 -11.833 -15.498 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.479 -13.456 -14.847 1.00 1.00 H new ATOM 0 HE ARG A 55 12.281 -14.282 -16.703 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.078 -10.791 -16.411 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.312 -10.574 -17.988 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.294 -13.991 -18.727 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.872 -12.370 -19.288 1.00 1.00 H new ATOM 835 N LYS A 56 7.859 -15.126 -13.546 1.00 1.00 N ATOM 836 CA LYS A 56 6.489 -15.519 -13.854 1.00 1.00 C ATOM 837 C LYS A 56 5.657 -15.597 -12.577 1.00 1.00 C ATOM 838 O LYS A 56 4.444 -15.389 -12.601 1.00 1.00 O ATOM 839 CB LYS A 56 6.481 -16.871 -14.587 1.00 1.00 C ATOM 840 CG LYS A 56 6.219 -18.021 -13.600 1.00 1.00 C ATOM 841 CD LYS A 56 6.526 -19.371 -14.268 1.00 1.00 C ATOM 842 CE LYS A 56 5.392 -19.749 -15.225 1.00 1.00 C ATOM 843 NZ LYS A 56 5.618 -21.129 -15.739 1.00 1.00 N ATOM 0 H LYS A 56 8.476 -15.896 -13.289 1.00 1.00 H new ATOM 0 HA LYS A 56 6.045 -14.766 -14.505 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.713 -16.867 -15.361 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.437 -17.025 -15.088 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.839 -17.897 -12.712 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.180 -17.998 -13.270 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.468 -19.311 -14.813 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.645 -20.144 -13.508 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.433 -19.693 -14.710 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.350 -19.043 -16.054 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.849 -21.388 -16.389 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 6.526 -21.167 -16.245 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.637 -21.797 -14.942 1.00 1.00 H new ATOM 857 N LYS A 57 6.317 -15.897 -11.464 1.00 1.00 N ATOM 858 CA LYS A 57 5.630 -16.000 -10.183 1.00 1.00 C ATOM 859 C LYS A 57 5.852 -14.738 -9.356 1.00 1.00 C ATOM 860 O LYS A 57 5.185 -14.522 -8.343 1.00 1.00 O ATOM 861 CB LYS A 57 6.142 -17.216 -9.409 1.00 1.00 C ATOM 862 CG LYS A 57 5.058 -17.704 -8.447 1.00 1.00 C ATOM 863 CD LYS A 57 5.713 -18.347 -7.223 1.00 1.00 C ATOM 864 CE LYS A 57 4.695 -19.237 -6.506 1.00 1.00 C ATOM 865 NZ LYS A 57 4.521 -20.506 -7.267 1.00 1.00 N ATOM 0 H LYS A 57 7.321 -16.072 -11.423 1.00 1.00 H new ATOM 0 HA LYS A 57 4.563 -16.116 -10.373 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.414 -18.013 -10.101 1.00 1.00 H new ATOM 0 HB3 LYS A 57 7.043 -16.954 -8.855 1.00 1.00 H new ATOM 0 HG2 LYS A 57 4.428 -16.870 -8.139 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.411 -18.425 -8.947 1.00 1.00 H new ATOM 0 HD2 LYS A 57 6.577 -18.938 -7.528 1.00 1.00 H new ATOM 0 HD3 LYS A 57 6.078 -17.575 -6.545 1.00 1.00 H new ATOM 0 HE2 LYS A 57 5.034 -19.452 -5.493 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.740 -18.719 -6.419 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 4.100 -21.228 -6.647 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.894 -20.340 -8.080 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 5.447 -20.837 -7.606 1.00 1.00 H new ATOM 879 N GLY A 58 6.791 -13.907 -9.794 1.00 1.00 N ATOM 880 CA GLY A 58 7.093 -12.668 -9.086 1.00 1.00 C ATOM 881 C GLY A 58 6.140 -11.554 -9.507 1.00 1.00 C ATOM 882 O GLY A 58 5.784 -10.693 -8.703 1.00 1.00 O ATOM 0 H GLY A 58 7.353 -14.067 -10.630 1.00 1.00 H new ATOM 0 HA2 GLY A 58 7.016 -12.831 -8.011 1.00 1.00 H new ATOM 0 HA3 GLY A 58 8.121 -12.369 -9.290 1.00 1.00 H new ATOM 886 N HIS A 59 5.731 -11.579 -10.771 1.00 1.00 N ATOM 887 CA HIS A 59 4.819 -10.565 -11.287 1.00 1.00 C ATOM 888 C HIS A 59 3.523 -10.549 -10.483 1.00 1.00 C ATOM 889 O HIS A 59 2.700 -9.646 -10.630 1.00 1.00 O ATOM 890 CB HIS A 59 4.503 -10.847 -12.758 1.00 1.00 C ATOM 891 CG HIS A 59 3.055 -11.226 -12.897 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.115 -10.366 -13.444 1.00 1.00 N ATOM 893 CD2 HIS A 59 2.370 -12.368 -12.566 1.00 1.00 C ATOM 894 CE1 HIS A 59 0.927 -10.999 -13.426 1.00 1.00 C ATOM 895 NE2 HIS A 59 1.027 -12.223 -12.901 1.00 1.00 N ATOM 0 H HIS A 59 6.014 -12.284 -11.452 1.00 1.00 H new ATOM 0 HA HIS A 59 5.301 -9.592 -11.197 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.719 -9.966 -13.363 1.00 1.00 H new ATOM 0 HB3 HIS A 59 5.138 -11.652 -13.129 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.807 -13.246 -12.114 1.00 1.00 H new ATOM 0 HE1 HIS A 59 0.006 -10.570 -13.791 1.00 1.00 H new ATOM 0 HE2 HIS A 59 0.280 -12.905 -12.773 1.00 1.00 H new