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= -0.0675 X(o=-0.068,f=-0.42) USER MOD Single : A 16 GLN : amide:sc= -0.419 X(o=-0.42,f=0) USER MOD Single : A 17 SER OG : rot -54:sc= 0.205 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 -92:sc= 0.0893 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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 56:sc= -0.226 USER MOD Single : A 44 THR OG1 : rot 171:sc= -0.395 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.24 F(o=-0.92,f=-0.24) USER MOD Single : A 52 THR OG1 : rot -9:sc= 1.23 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.484) USER MOD Single : A 59 HIS : no HD1:sc= -1.84! C(o=-1.8!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 35.076 -7.121 8.901 1.00 1.00 N ATOM 165 CA GLY A 12 35.580 -8.336 9.528 1.00 1.00 C ATOM 166 C GLY A 12 35.446 -9.530 8.589 1.00 1.00 C ATOM 167 O GLY A 12 34.703 -10.471 8.868 1.00 1.00 O ATOM 0 HA2 GLY A 12 36.626 -8.201 9.803 1.00 1.00 H new ATOM 0 HA3 GLY A 12 35.030 -8.529 10.449 1.00 1.00 H new ATOM 171 N ALA A 13 36.169 -9.483 7.475 1.00 1.00 N ATOM 172 CA ALA A 13 36.123 -10.567 6.500 1.00 1.00 C ATOM 173 C ALA A 13 37.527 -10.903 6.003 1.00 1.00 C ATOM 174 O ALA A 13 37.837 -12.061 5.728 1.00 1.00 O ATOM 175 CB ALA A 13 35.244 -10.164 5.314 1.00 1.00 C ATOM 0 H ALA A 13 36.789 -8.713 7.226 1.00 1.00 H new ATOM 0 HA ALA A 13 35.701 -11.448 6.984 1.00 1.00 H new ATOM 0 HB1 ALA A 13 35.214 -10.978 4.590 1.00 1.00 H new ATOM 0 HB2 ALA A 13 34.234 -9.953 5.665 1.00 1.00 H new ATOM 0 HB3 ALA A 13 35.657 -9.273 4.841 1.00 1.00 H new ATOM 181 N ASP A 14 38.370 -9.882 5.890 1.00 1.00 N ATOM 182 CA ASP A 14 39.738 -10.082 5.426 1.00 1.00 C ATOM 183 C ASP A 14 40.629 -10.549 6.572 1.00 1.00 C ATOM 184 O ASP A 14 41.538 -11.355 6.375 1.00 1.00 O ATOM 185 CB ASP A 14 40.289 -8.778 4.846 1.00 1.00 C ATOM 186 CG ASP A 14 40.074 -8.747 3.337 1.00 1.00 C ATOM 187 OD1 ASP A 14 39.066 -9.269 2.891 1.00 1.00 O ATOM 188 OD2 ASP A 14 40.921 -8.201 2.649 1.00 1.00 O ATOM 0 H ASP A 14 38.133 -8.915 6.111 1.00 1.00 H new ATOM 0 HA ASP A 14 39.731 -10.849 4.651 1.00 1.00 H new ATOM 0 HB2 ASP A 14 39.793 -7.926 5.310 1.00 1.00 H new ATOM 0 HB3 ASP A 14 41.352 -8.690 5.072 1.00 1.00 H new ATOM 193 N ASN A 15 40.362 -10.038 7.769 1.00 1.00 N ATOM 194 CA ASN A 15 41.148 -10.411 8.939 1.00 1.00 C ATOM 195 C ASN A 15 41.249 -11.928 9.055 1.00 1.00 C ATOM 196 O ASN A 15 42.221 -12.455 9.595 1.00 1.00 O ATOM 197 CB ASN A 15 40.501 -9.843 10.205 1.00 1.00 C ATOM 198 CG ASN A 15 40.694 -10.811 11.367 1.00 1.00 C ATOM 199 OD1 ASN A 15 41.812 -10.983 11.855 1.00 1.00 O ATOM 200 ND2 ASN A 15 39.665 -11.457 11.844 1.00 1.00 N ATOM 0 H ASN A 15 39.614 -9.370 7.954 1.00 1.00 H new ATOM 0 HA ASN A 15 42.151 -9.999 8.826 1.00 1.00 H new ATOM 0 HB2 ASN A 15 40.944 -8.877 10.448 1.00 1.00 H new ATOM 0 HB3 ASN A 15 39.438 -9.673 10.035 1.00 1.00 H new ATOM 0 HD21 ASN A 15 39.786 -12.105 12.622 1.00 1.00 H new ATOM 0 HD22 ASN A 15 38.740 -11.313 11.439 1.00 1.00 H new ATOM 207 N GLN A 16 40.240 -12.624 8.540 1.00 1.00 N ATOM 208 CA GLN A 16 40.226 -14.081 8.591 1.00 1.00 C ATOM 209 C GLN A 16 40.783 -14.666 7.297 1.00 1.00 C ATOM 210 O GLN A 16 41.024 -15.870 7.202 1.00 1.00 O ATOM 211 CB GLN A 16 38.798 -14.582 8.807 1.00 1.00 C ATOM 212 CG GLN A 16 37.873 -13.959 7.760 1.00 1.00 C ATOM 213 CD GLN A 16 36.485 -14.583 7.853 1.00 1.00 C ATOM 214 OE1 GLN A 16 35.825 -14.785 6.833 1.00 1.00 O ATOM 215 NE2 GLN A 16 36.000 -14.902 9.022 1.00 1.00 N ATOM 0 H GLN A 16 39.428 -12.206 8.086 1.00 1.00 H new ATOM 0 HA GLN A 16 40.853 -14.404 9.422 1.00 1.00 H new ATOM 0 HB2 GLN A 16 38.768 -15.669 8.733 1.00 1.00 H new ATOM 0 HB3 GLN A 16 38.458 -14.321 9.809 1.00 1.00 H new ATOM 0 HG2 GLN A 16 37.808 -12.882 7.915 1.00 1.00 H new ATOM 0 HG3 GLN A 16 38.284 -14.113 6.762 1.00 1.00 H new ATOM 0 HE21 GLN A 16 36.549 -14.734 9.865 1.00 1.00 H new ATOM 0 HE22 GLN A 16 35.072 -15.320 9.092 1.00 1.00 H new ATOM 224 N SER A 17 40.987 -13.807 6.304 1.00 1.00 N ATOM 225 CA SER A 17 41.517 -14.250 5.020 1.00 1.00 C ATOM 226 C SER A 17 43.042 -14.244 5.039 1.00 1.00 C ATOM 227 O SER A 17 43.680 -15.230 4.668 1.00 1.00 O ATOM 228 CB SER A 17 41.015 -13.333 3.904 1.00 1.00 C ATOM 229 OG SER A 17 41.762 -12.123 3.919 1.00 1.00 O ATOM 0 H SER A 17 40.795 -12.807 6.363 1.00 1.00 H new ATOM 0 HA SER A 17 41.172 -15.267 4.837 1.00 1.00 H new ATOM 0 HB2 SER A 17 41.119 -13.826 2.938 1.00 1.00 H new ATOM 0 HB3 SER A 17 39.955 -13.121 4.041 1.00 1.00 H new ATOM 0 HG SER A 17 41.729 -11.730 4.816 1.00 1.00 H new ATOM 235 N GLU A 18 43.620 -13.129 5.472 1.00 1.00 N ATOM 236 CA GLU A 18 45.072 -13.008 5.534 1.00 1.00 C ATOM 237 C GLU A 18 45.693 -14.295 6.069 1.00 1.00 C ATOM 238 O GLU A 18 46.841 -14.616 5.762 1.00 1.00 O ATOM 239 CB GLU A 18 45.461 -11.838 6.440 1.00 1.00 C ATOM 240 CG GLU A 18 44.809 -10.554 5.922 1.00 1.00 C ATOM 241 CD GLU A 18 45.100 -9.401 6.875 1.00 1.00 C ATOM 242 OE1 GLU A 18 45.150 -9.644 8.070 1.00 1.00 O ATOM 243 OE2 GLU A 18 45.269 -8.291 6.398 1.00 1.00 O ATOM 0 H GLU A 18 43.110 -12.302 5.783 1.00 1.00 H new ATOM 0 HA GLU A 18 45.446 -12.827 4.526 1.00 1.00 H new ATOM 0 HB2 GLU A 18 45.141 -12.034 7.463 1.00 1.00 H new ATOM 0 HB3 GLU A 18 46.545 -11.725 6.461 1.00 1.00 H new ATOM 0 HG2 GLU A 18 45.188 -10.319 4.927 1.00 1.00 H new ATOM 0 HG3 GLU A 18 43.732 -10.696 5.827 1.00 1.00 H new ATOM 250 N CYS A 19 44.926 -15.026 6.870 1.00 1.00 N ATOM 251 CA CYS A 19 45.409 -16.277 7.443 1.00 1.00 C ATOM 252 C CYS A 19 45.413 -17.382 6.392 1.00 1.00 C ATOM 253 O CYS A 19 46.345 -18.185 6.325 1.00 1.00 O ATOM 254 CB CYS A 19 44.523 -16.691 8.619 1.00 1.00 C ATOM 255 SG CYS A 19 45.293 -16.166 10.170 1.00 1.00 S ATOM 0 H CYS A 19 43.973 -14.776 7.136 1.00 1.00 H new ATOM 0 HA CYS A 19 46.429 -16.123 7.795 1.00 1.00 H new ATOM 0 HB2 CYS A 19 43.535 -16.240 8.520 1.00 1.00 H new ATOM 0 HB3 CYS A 19 44.382 -17.772 8.619 1.00 1.00 H new ATOM 0 HG CYS A 19 44.539 -16.516 11.169 1.00 1.00 H new ATOM 261 N GLU A 20 44.366 -17.419 5.574 1.00 1.00 N ATOM 262 CA GLU A 20 44.260 -18.430 4.530 1.00 1.00 C ATOM 263 C GLU A 20 44.746 -17.877 3.194 1.00 1.00 C ATOM 264 O GLU A 20 44.746 -18.578 2.183 1.00 1.00 O ATOM 265 CB GLU A 20 42.808 -18.893 4.396 1.00 1.00 C ATOM 266 CG GLU A 20 42.047 -17.933 3.478 1.00 1.00 C ATOM 267 CD GLU A 20 40.548 -18.053 3.727 1.00 1.00 C ATOM 268 OE1 GLU A 20 40.079 -19.170 3.874 1.00 1.00 O ATOM 269 OE2 GLU A 20 39.891 -17.026 3.771 1.00 1.00 O ATOM 0 H GLU A 20 43.584 -16.765 5.614 1.00 1.00 H new ATOM 0 HA GLU A 20 44.887 -19.277 4.808 1.00 1.00 H new ATOM 0 HB2 GLU A 20 42.774 -19.904 3.990 1.00 1.00 H new ATOM 0 HB3 GLU A 20 42.334 -18.927 5.377 1.00 1.00 H new ATOM 0 HG2 GLU A 20 42.373 -16.909 3.658 1.00 1.00 H new ATOM 0 HG3 GLU A 20 42.270 -18.160 2.435 1.00 1.00 H new ATOM 276 N TYR A 21 45.160 -16.613 3.199 1.00 1.00 N ATOM 277 CA TYR A 21 45.647 -15.975 1.981 1.00 1.00 C ATOM 278 C TYR A 21 46.987 -16.572 1.562 1.00 1.00 C ATOM 279 O TYR A 21 47.299 -16.650 0.374 1.00 1.00 O ATOM 280 CB TYR A 21 45.806 -14.470 2.208 1.00 1.00 C ATOM 281 CG TYR A 21 46.325 -13.823 0.946 1.00 1.00 C ATOM 282 CD1 TYR A 21 47.695 -13.844 0.662 1.00 1.00 C ATOM 283 CD2 TYR A 21 45.435 -13.201 0.062 1.00 1.00 C ATOM 284 CE1 TYR A 21 48.176 -13.244 -0.508 1.00 1.00 C ATOM 285 CE2 TYR A 21 45.917 -12.600 -1.107 1.00 1.00 C ATOM 286 CZ TYR A 21 47.288 -12.621 -1.392 1.00 1.00 C ATOM 287 OH TYR A 21 47.761 -12.029 -2.545 1.00 1.00 O ATOM 0 H TYR A 21 45.168 -16.015 4.025 1.00 1.00 H new ATOM 0 HA TYR A 21 44.921 -16.148 1.187 1.00 1.00 H new ATOM 0 HB2 TYR A 21 44.849 -14.030 2.488 1.00 1.00 H new ATOM 0 HB3 TYR A 21 46.494 -14.286 3.033 1.00 1.00 H new ATOM 0 HD1 TYR A 21 48.381 -14.323 1.345 1.00 1.00 H new ATOM 0 HD2 TYR A 21 44.378 -13.185 0.282 1.00 1.00 H new ATOM 0 HE1 TYR A 21 49.233 -13.262 -0.728 1.00 1.00 H new ATOM 0 HE2 TYR A 21 45.231 -12.120 -1.789 1.00 1.00 H new ATOM 0 HH TYR A 21 47.012 -11.644 -3.046 1.00 1.00 H new ATOM 297 N THR A 22 47.775 -16.993 2.546 1.00 1.00 N ATOM 298 CA THR A 22 49.079 -17.583 2.268 1.00 1.00 C ATOM 299 C THR A 22 48.929 -19.038 1.836 1.00 1.00 C ATOM 300 O THR A 22 49.854 -19.629 1.280 1.00 1.00 O ATOM 301 CB THR A 22 49.964 -17.506 3.514 1.00 1.00 C ATOM 302 OG1 THR A 22 49.179 -17.782 4.666 1.00 1.00 O ATOM 303 CG2 THR A 22 50.568 -16.106 3.629 1.00 1.00 C ATOM 0 H THR A 22 47.536 -16.937 3.536 1.00 1.00 H new ATOM 0 HA THR A 22 49.544 -17.022 1.457 1.00 1.00 H new ATOM 0 HB THR A 22 50.767 -18.239 3.436 1.00 1.00 H new ATOM 0 HG1 THR A 22 48.831 -16.943 5.033 1.00 1.00 H new ATOM 0 HG21 THR A 22 51.198 -16.053 4.517 1.00 1.00 H new ATOM 0 HG22 THR A 22 51.169 -15.895 2.745 1.00 1.00 H new ATOM 0 HG23 THR A 22 49.768 -15.370 3.707 1.00 1.00 H new ATOM 311 N ASP A 23 47.758 -19.609 2.098 1.00 1.00 N ATOM 312 CA ASP A 23 47.498 -20.997 1.732 1.00 1.00 C ATOM 313 C ASP A 23 46.741 -21.070 0.410 1.00 1.00 C ATOM 314 O ASP A 23 47.178 -21.731 -0.531 1.00 1.00 O ATOM 315 CB ASP A 23 46.680 -21.681 2.829 1.00 1.00 C ATOM 316 CG ASP A 23 47.511 -22.771 3.496 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.483 -22.431 4.149 1.00 1.00 O ATOM 318 OD2 ASP A 23 47.161 -23.931 3.346 1.00 1.00 O ATOM 0 H ASP A 23 46.980 -19.137 2.558 1.00 1.00 H new ATOM 0 HA ASP A 23 48.454 -21.509 1.619 1.00 1.00 H new ATOM 0 HB2 ASP A 23 46.365 -20.947 3.571 1.00 1.00 H new ATOM 0 HB3 ASP A 23 45.774 -22.112 2.403 1.00 1.00 H new ATOM 323 N TRP A 24 45.603 -20.385 0.347 1.00 1.00 N ATOM 324 CA TRP A 24 44.793 -20.380 -0.866 1.00 1.00 C ATOM 325 C TRP A 24 45.676 -20.220 -2.099 1.00 1.00 C ATOM 326 O TRP A 24 45.488 -20.908 -3.102 1.00 1.00 O ATOM 327 CB TRP A 24 43.778 -19.237 -0.811 1.00 1.00 C ATOM 328 CG TRP A 24 43.623 -18.644 -2.174 1.00 1.00 C ATOM 329 CD1 TRP A 24 42.831 -19.140 -3.152 1.00 1.00 C ATOM 330 CD2 TRP A 24 44.260 -17.455 -2.726 1.00 1.00 C ATOM 331 NE1 TRP A 24 42.942 -18.331 -4.269 1.00 1.00 N ATOM 332 CE2 TRP A 24 43.811 -17.279 -4.056 1.00 1.00 C ATOM 333 CE3 TRP A 24 45.175 -16.521 -2.207 1.00 1.00 C ATOM 334 CZ2 TRP A 24 44.253 -16.217 -4.843 1.00 1.00 C ATOM 335 CZ3 TRP A 24 45.622 -15.449 -2.997 1.00 1.00 C ATOM 336 CH2 TRP A 24 45.162 -15.298 -4.313 1.00 1.00 C ATOM 0 H TRP A 24 45.224 -19.831 1.115 1.00 1.00 H new ATOM 0 HA TRP A 24 44.265 -21.331 -0.932 1.00 1.00 H new ATOM 0 HB2 TRP A 24 42.817 -19.606 -0.452 1.00 1.00 H new ATOM 0 HB3 TRP A 24 44.110 -18.475 -0.106 1.00 1.00 H new ATOM 0 HD1 TRP A 24 42.213 -20.023 -3.074 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.443 -18.492 -5.144 1.00 1.00 H new ATOM 0 HE3 TRP A 24 45.536 -16.629 -1.195 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.895 -16.105 -5.856 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.324 -14.737 -2.589 1.00 1.00 H new ATOM 0 HH2 TRP A 24 45.510 -14.472 -4.916 1.00 1.00 H new ATOM 347 N LYS A 25 46.639 -19.308 -2.017 1.00 1.00 N ATOM 348 CA LYS A 25 47.545 -19.067 -3.133 1.00 1.00 C ATOM 349 C LYS A 25 48.128 -20.381 -3.644 1.00 1.00 C ATOM 350 O LYS A 25 48.373 -20.539 -4.840 1.00 1.00 O ATOM 351 CB LYS A 25 48.680 -18.139 -2.694 1.00 1.00 C ATOM 352 CG LYS A 25 49.389 -17.581 -3.930 1.00 1.00 C ATOM 353 CD LYS A 25 50.649 -16.827 -3.499 1.00 1.00 C ATOM 354 CE LYS A 25 51.225 -16.068 -4.696 1.00 1.00 C ATOM 355 NZ LYS A 25 50.999 -14.607 -4.512 1.00 1.00 N ATOM 0 H LYS A 25 46.811 -18.728 -1.196 1.00 1.00 H new ATOM 0 HA LYS A 25 46.982 -18.595 -3.938 1.00 1.00 H new ATOM 0 HB2 LYS A 25 48.284 -17.323 -2.089 1.00 1.00 H new ATOM 0 HB3 LYS A 25 49.389 -18.683 -2.070 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.652 -18.392 -4.609 1.00 1.00 H new ATOM 0 HG3 LYS A 25 48.721 -16.914 -4.475 1.00 1.00 H new ATOM 0 HD2 LYS A 25 50.412 -16.131 -2.694 1.00 1.00 H new ATOM 0 HD3 LYS A 25 51.388 -17.526 -3.109 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.291 -16.273 -4.791 1.00 1.00 H new ATOM 0 HE3 LYS A 25 50.752 -16.407 -5.617 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.390 -14.090 -5.325 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 49.978 -14.420 -4.441 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 51.470 -14.290 -3.641 1.00 1.00 H new ATOM 369 N SER A 26 48.348 -21.320 -2.729 1.00 1.00 N ATOM 370 CA SER A 26 48.902 -22.617 -3.100 1.00 1.00 C ATOM 371 C SER A 26 47.790 -23.649 -3.258 1.00 1.00 C ATOM 372 O SER A 26 47.867 -24.532 -4.112 1.00 1.00 O ATOM 373 CB SER A 26 49.889 -23.087 -2.030 1.00 1.00 C ATOM 374 OG SER A 26 50.363 -24.384 -2.368 1.00 1.00 O ATOM 0 H SER A 26 48.153 -21.209 -1.734 1.00 1.00 H new ATOM 0 HA SER A 26 49.421 -22.511 -4.052 1.00 1.00 H new ATOM 0 HB2 SER A 26 50.723 -22.390 -1.957 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.404 -23.107 -1.054 1.00 1.00 H new ATOM 0 HG SER A 26 50.997 -24.689 -1.686 1.00 1.00 H new ATOM 380 N SER A 27 46.757 -23.531 -2.429 1.00 1.00 N ATOM 381 CA SER A 27 45.634 -24.461 -2.488 1.00 1.00 C ATOM 382 C SER A 27 44.557 -23.941 -3.434 1.00 1.00 C ATOM 383 O SER A 27 43.422 -24.415 -3.418 1.00 1.00 O ATOM 384 CB SER A 27 45.041 -24.652 -1.093 1.00 1.00 C ATOM 385 OG SER A 27 46.027 -25.214 -0.237 1.00 1.00 O ATOM 0 H SER A 27 46.674 -22.808 -1.715 1.00 1.00 H new ATOM 0 HA SER A 27 45.998 -25.418 -2.862 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.700 -23.696 -0.696 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.170 -25.305 -1.142 1.00 1.00 H new ATOM 0 HG SER A 27 45.651 -25.336 0.660 1.00 1.00 H new ATOM 391 N GLY A 28 44.921 -22.964 -4.259 1.00 1.00 N ATOM 392 CA GLY A 28 43.975 -22.391 -5.209 1.00 1.00 C ATOM 393 C GLY A 28 43.943 -23.201 -6.499 1.00 1.00 C ATOM 394 O GLY A 28 43.088 -22.989 -7.358 1.00 1.00 O ATOM 0 H GLY A 28 45.855 -22.556 -4.289 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.979 -22.365 -4.766 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.253 -21.360 -5.429 1.00 1.00 H new ATOM 398 N ALA A 29 44.879 -24.136 -6.627 1.00 1.00 N ATOM 399 CA ALA A 29 44.947 -24.980 -7.814 1.00 1.00 C ATOM 400 C ALA A 29 44.187 -26.280 -7.581 1.00 1.00 C ATOM 401 O ALA A 29 44.657 -27.360 -7.938 1.00 1.00 O ATOM 402 CB ALA A 29 46.405 -25.291 -8.153 1.00 1.00 C ATOM 0 H ALA A 29 45.597 -24.328 -5.928 1.00 1.00 H new ATOM 0 HA ALA A 29 44.491 -24.446 -8.647 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.445 -25.922 -9.041 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.941 -24.361 -8.344 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.870 -25.812 -7.316 1.00 1.00 H new ATOM 408 N LEU A 30 43.007 -26.166 -6.978 1.00 1.00 N ATOM 409 CA LEU A 30 42.185 -27.339 -6.697 1.00 1.00 C ATOM 410 C LEU A 30 40.812 -26.930 -6.165 1.00 1.00 C ATOM 411 O LEU A 30 39.831 -27.651 -6.343 1.00 1.00 O ATOM 412 CB LEU A 30 42.885 -28.231 -5.670 1.00 1.00 C ATOM 413 CG LEU A 30 43.050 -27.467 -4.355 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.069 -28.017 -3.318 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.481 -27.639 -3.842 1.00 1.00 C ATOM 0 H LEU A 30 42.601 -25.280 -6.676 1.00 1.00 H new ATOM 0 HA LEU A 30 42.047 -27.889 -7.628 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.304 -29.138 -5.505 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.860 -28.541 -6.047 1.00 1.00 H new ATOM 0 HG LEU A 30 42.847 -26.409 -4.522 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.187 -27.473 -2.381 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.049 -27.896 -3.682 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.272 -29.075 -3.151 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.599 -27.095 -2.905 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.683 -28.697 -3.675 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.181 -27.248 -4.580 1.00 1.00 H new ATOM 446 N PRO A 32 39.036 -24.212 -7.122 1.00 1.00 N ATOM 447 CA PRO A 32 38.167 -23.702 -8.225 1.00 1.00 C ATOM 448 C PRO A 32 37.301 -24.805 -8.827 1.00 1.00 C ATOM 449 O PRO A 32 36.177 -24.556 -9.262 1.00 1.00 O ATOM 450 CB PRO A 32 39.153 -23.157 -9.265 1.00 1.00 C ATOM 451 CG PRO A 32 40.433 -22.941 -8.531 1.00 1.00 C ATOM 452 CD PRO A 32 40.461 -23.970 -7.405 1.00 1.00 C ATOM 0 HA PRO A 32 37.467 -22.947 -7.869 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.286 -23.862 -10.086 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.789 -22.226 -9.700 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.288 -23.068 -9.195 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.487 -21.928 -8.133 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.970 -24.884 -7.710 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.985 -23.591 -6.528 1.00 1.00 H new ATOM 460 N ALA A 33 37.832 -26.023 -8.849 1.00 1.00 N ATOM 461 CA ALA A 33 37.098 -27.156 -9.401 1.00 1.00 C ATOM 462 C ALA A 33 35.725 -27.272 -8.747 1.00 1.00 C ATOM 463 O ALA A 33 34.700 -27.063 -9.394 1.00 1.00 O ATOM 464 CB ALA A 33 37.884 -28.448 -9.175 1.00 1.00 C ATOM 0 H ALA A 33 38.761 -26.250 -8.494 1.00 1.00 H new ATOM 0 HA ALA A 33 36.967 -26.994 -10.471 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.329 -29.289 -9.590 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.854 -28.375 -9.667 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.031 -28.602 -8.106 1.00 1.00 H new ATOM 470 N ILE A 34 35.713 -27.608 -7.461 1.00 1.00 N ATOM 471 CA ILE A 34 34.460 -27.749 -6.730 1.00 1.00 C ATOM 472 C ILE A 34 33.587 -26.514 -6.929 1.00 1.00 C ATOM 473 O ILE A 34 32.377 -26.623 -7.128 1.00 1.00 O ATOM 474 CB ILE A 34 34.747 -27.947 -5.239 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.042 -29.429 -4.971 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.539 -27.500 -4.410 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.738 -30.187 -4.696 1.00 1.00 C ATOM 0 H ILE A 34 36.551 -27.786 -6.907 1.00 1.00 H new ATOM 0 HA ILE A 34 33.928 -28.620 -7.113 1.00 1.00 H new ATOM 0 HB ILE A 34 35.611 -27.347 -4.955 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.552 -29.867 -5.829 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.714 -29.525 -4.118 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.751 -27.644 -3.351 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.338 -26.446 -4.600 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.667 -28.092 -4.689 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.960 -31.237 -4.507 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.245 -29.758 -3.824 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.080 -30.105 -5.561 1.00 1.00 H new ATOM 489 N TYR A 35 34.209 -25.342 -6.874 1.00 1.00 N ATOM 490 CA TYR A 35 33.479 -24.092 -7.052 1.00 1.00 C ATOM 491 C TYR A 35 32.745 -24.086 -8.388 1.00 1.00 C ATOM 492 O TYR A 35 31.532 -23.890 -8.441 1.00 1.00 O ATOM 493 CB TYR A 35 34.446 -22.909 -6.990 1.00 1.00 C ATOM 494 CG TYR A 35 34.083 -22.022 -5.824 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.400 -22.419 -4.519 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.428 -20.805 -6.046 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.062 -21.598 -3.436 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.089 -19.985 -4.963 1.00 1.00 C ATOM 499 CZ TYR A 35 33.407 -20.381 -3.658 1.00 1.00 C ATOM 500 OH TYR A 35 33.073 -19.572 -2.591 1.00 1.00 O ATOM 0 H TYR A 35 35.209 -25.231 -6.709 1.00 1.00 H new ATOM 0 HA TYR A 35 32.747 -24.003 -6.250 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.470 -23.268 -6.883 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.403 -22.341 -7.920 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.905 -23.358 -4.348 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.184 -20.499 -7.053 1.00 1.00 H new ATOM 0 HE1 TYR A 35 34.307 -21.904 -2.430 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.582 -19.047 -5.134 1.00 1.00 H new ATOM 0 HH TYR A 35 32.625 -18.765 -2.920 1.00 1.00 H new ATOM 510 N MET A 36 33.491 -24.301 -9.467 1.00 1.00 N ATOM 511 CA MET A 36 32.903 -24.319 -10.800 1.00 1.00 C ATOM 512 C MET A 36 31.892 -25.454 -10.926 1.00 1.00 C ATOM 513 O MET A 36 30.720 -25.226 -11.227 1.00 1.00 O ATOM 514 CB MET A 36 33.999 -24.490 -11.853 1.00 1.00 C ATOM 515 CG MET A 36 34.484 -23.114 -12.313 1.00 1.00 C ATOM 516 SD MET A 36 33.210 -22.335 -13.338 1.00 1.00 S ATOM 517 CE MET A 36 33.045 -20.812 -12.375 1.00 1.00 C ATOM 0 H MET A 36 34.498 -24.464 -9.444 1.00 1.00 H new ATOM 0 HA MET A 36 32.389 -23.371 -10.962 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.830 -25.061 -11.439 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.617 -25.055 -12.703 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.704 -22.487 -11.449 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.410 -23.214 -12.879 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.295 -20.169 -12.836 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.738 -21.056 -11.358 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.003 -20.292 -12.350 1.00 1.00 H new ATOM 527 N LEU A 37 32.355 -26.679 -10.695 1.00 1.00 N ATOM 528 CA LEU A 37 31.484 -27.844 -10.786 1.00 1.00 C ATOM 529 C LEU A 37 30.186 -27.609 -10.020 1.00 1.00 C ATOM 530 O LEU A 37 29.151 -28.194 -10.341 1.00 1.00 O ATOM 531 CB LEU A 37 32.195 -29.075 -10.220 1.00 1.00 C ATOM 532 CG LEU A 37 31.270 -30.289 -10.313 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.049 -31.485 -10.860 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.730 -30.626 -8.921 1.00 1.00 C ATOM 0 H LEU A 37 33.321 -26.889 -10.445 1.00 1.00 H new ATOM 0 HA LEU A 37 31.246 -28.011 -11.837 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.115 -29.263 -10.774 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.478 -28.899 -9.182 1.00 1.00 H new ATOM 0 HG LEU A 37 30.439 -30.061 -10.981 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.389 -32.350 -10.926 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.434 -31.246 -11.851 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.881 -31.713 -10.193 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.070 -31.491 -8.986 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.561 -30.853 -8.253 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.173 -29.774 -8.531 1.00 1.00 H new ATOM 546 N VAL A 38 30.248 -26.750 -9.008 1.00 1.00 N ATOM 547 CA VAL A 38 29.069 -26.447 -8.204 1.00 1.00 C ATOM 548 C VAL A 38 28.372 -25.192 -8.721 1.00 1.00 C ATOM 549 O VAL A 38 27.173 -25.006 -8.513 1.00 1.00 O ATOM 550 CB VAL A 38 29.472 -26.244 -6.742 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.294 -25.653 -5.965 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.860 -27.591 -6.130 1.00 1.00 C ATOM 0 H VAL A 38 31.094 -26.255 -8.726 1.00 1.00 H new ATOM 0 HA VAL A 38 28.378 -27.287 -8.278 1.00 1.00 H new ATOM 0 HB VAL A 38 30.320 -25.562 -6.690 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.581 -25.508 -4.923 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.015 -24.694 -6.401 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.445 -26.335 -6.016 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.147 -27.448 -5.088 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.011 -28.272 -6.182 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.699 -28.014 -6.683 1.00 1.00 H new ATOM 562 N PHE A 39 29.131 -24.333 -9.393 1.00 1.00 N ATOM 563 CA PHE A 39 28.575 -23.098 -9.935 1.00 1.00 C ATOM 564 C PHE A 39 27.772 -23.380 -11.201 1.00 1.00 C ATOM 565 O PHE A 39 26.583 -23.071 -11.274 1.00 1.00 O ATOM 566 CB PHE A 39 29.703 -22.114 -10.253 1.00 1.00 C ATOM 567 CG PHE A 39 29.121 -20.750 -10.534 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.586 -20.465 -11.796 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.117 -19.771 -9.535 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.047 -19.200 -12.058 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.578 -18.505 -9.796 1.00 1.00 C ATOM 572 CZ PHE A 39 28.043 -18.220 -11.058 1.00 1.00 C ATOM 0 H PHE A 39 30.126 -24.467 -9.575 1.00 1.00 H new ATOM 0 HA PHE A 39 27.911 -22.662 -9.188 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.398 -22.058 -9.415 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.271 -22.463 -11.115 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.589 -21.221 -12.567 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.530 -19.992 -8.562 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.634 -18.980 -13.031 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.575 -17.749 -9.024 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.627 -17.244 -11.260 1.00 1.00 H new ATOM 582 N LEU A 40 28.430 -23.969 -12.193 1.00 1.00 N ATOM 583 CA LEU A 40 27.766 -24.287 -13.453 1.00 1.00 C ATOM 584 C LEU A 40 26.668 -25.323 -13.234 1.00 1.00 C ATOM 585 O LEU A 40 26.001 -25.743 -14.178 1.00 1.00 O ATOM 586 CB LEU A 40 28.786 -24.827 -14.458 1.00 1.00 C ATOM 587 CG LEU A 40 29.446 -26.085 -13.891 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.870 -27.320 -14.584 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.956 -26.022 -14.136 1.00 1.00 C ATOM 0 H LEU A 40 29.414 -24.234 -12.151 1.00 1.00 H new ATOM 0 HA LEU A 40 27.316 -23.375 -13.845 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.294 -25.056 -15.403 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.542 -24.070 -14.667 1.00 1.00 H new ATOM 0 HG LEU A 40 29.252 -26.146 -12.820 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.340 -28.216 -14.180 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.795 -27.365 -14.412 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.064 -27.260 -15.655 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.428 -26.918 -13.732 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.149 -25.962 -15.207 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.368 -25.142 -13.643 1.00 1.00 H new ATOM 601 N LEU A 41 26.488 -25.731 -11.982 1.00 1.00 N ATOM 602 CA LEU A 41 25.469 -26.719 -11.651 1.00 1.00 C ATOM 603 C LEU A 41 24.218 -26.039 -11.102 1.00 1.00 C ATOM 604 O LEU A 41 23.158 -26.072 -11.725 1.00 1.00 O ATOM 605 CB LEU A 41 26.012 -27.704 -10.613 1.00 1.00 C ATOM 606 CG LEU A 41 26.214 -29.074 -11.263 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.966 -29.991 -10.298 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.851 -29.691 -11.591 1.00 1.00 C ATOM 0 H LEU A 41 27.030 -25.396 -11.186 1.00 1.00 H new ATOM 0 HA LEU A 41 25.206 -27.258 -12.561 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.956 -27.339 -10.209 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.318 -27.786 -9.776 1.00 1.00 H new ATOM 0 HG LEU A 41 26.791 -28.957 -12.180 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.110 -30.967 -10.761 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.937 -29.554 -10.063 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.388 -30.106 -9.381 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.995 -30.667 -12.054 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.274 -29.806 -10.674 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.313 -29.039 -12.279 1.00 1.00 H new ATOM 620 N GLY A 42 24.350 -25.427 -9.929 1.00 1.00 N ATOM 621 CA GLY A 42 23.223 -24.745 -9.303 1.00 1.00 C ATOM 622 C GLY A 42 23.182 -23.273 -9.699 1.00 1.00 C ATOM 623 O GLY A 42 22.447 -22.484 -9.107 1.00 1.00 O ATOM 0 H GLY A 42 25.219 -25.389 -9.396 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.292 -25.230 -9.597 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.299 -24.831 -8.219 1.00 1.00 H new ATOM 627 N THR A 43 23.976 -22.912 -10.703 1.00 1.00 N ATOM 628 CA THR A 43 24.021 -21.530 -11.169 1.00 1.00 C ATOM 629 C THR A 43 24.001 -21.477 -12.693 1.00 1.00 C ATOM 630 O THR A 43 24.585 -20.579 -13.300 1.00 1.00 O ATOM 631 CB THR A 43 25.286 -20.843 -10.647 1.00 1.00 C ATOM 632 OG1 THR A 43 25.815 -21.591 -9.562 1.00 1.00 O ATOM 633 CG2 THR A 43 24.943 -19.430 -10.175 1.00 1.00 C ATOM 0 H THR A 43 24.592 -23.551 -11.206 1.00 1.00 H new ATOM 0 HA THR A 43 23.142 -21.009 -10.788 1.00 1.00 H new ATOM 0 HB THR A 43 26.026 -20.787 -11.446 1.00 1.00 H new ATOM 0 HG1 THR A 43 25.978 -22.514 -9.850 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.844 -18.942 -9.804 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.537 -18.857 -11.008 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.203 -19.483 -9.376 1.00 1.00 H new ATOM 641 N THR A 44 23.322 -22.443 -13.302 1.00 1.00 N ATOM 642 CA THR A 44 23.225 -22.499 -14.757 1.00 1.00 C ATOM 643 C THR A 44 21.790 -22.784 -15.182 1.00 1.00 C ATOM 644 O THR A 44 21.225 -22.072 -16.013 1.00 1.00 O ATOM 645 CB THR A 44 24.148 -23.592 -15.301 1.00 1.00 C ATOM 646 OG1 THR A 44 25.487 -23.119 -15.309 1.00 1.00 O ATOM 647 CG2 THR A 44 23.725 -23.958 -16.724 1.00 1.00 C ATOM 0 H THR A 44 22.833 -23.194 -12.815 1.00 1.00 H new ATOM 0 HA THR A 44 23.530 -21.534 -15.163 1.00 1.00 H new ATOM 0 HB THR A 44 24.079 -24.475 -14.666 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.094 -23.859 -15.517 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.383 -24.736 -17.110 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.698 -24.322 -16.716 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.792 -23.077 -17.362 1.00 1.00 H new ATOM 655 N GLY A 45 21.206 -23.827 -14.600 1.00 1.00 N ATOM 656 CA GLY A 45 19.832 -24.204 -14.917 1.00 1.00 C ATOM 657 C GLY A 45 18.909 -23.914 -13.739 1.00 1.00 C ATOM 658 O GLY A 45 17.709 -24.181 -13.797 1.00 1.00 O ATOM 0 H GLY A 45 21.660 -24.424 -13.909 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.492 -23.655 -15.795 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.789 -25.264 -15.167 1.00 1.00 H new ATOM 662 N ASN A 46 19.478 -23.363 -12.671 1.00 1.00 N ATOM 663 CA ASN A 46 18.699 -23.040 -11.482 1.00 1.00 C ATOM 664 C ASN A 46 18.407 -21.545 -11.425 1.00 1.00 C ATOM 665 O ASN A 46 17.248 -21.128 -11.445 1.00 1.00 O ATOM 666 CB ASN A 46 19.465 -23.460 -10.225 1.00 1.00 C ATOM 667 CG ASN A 46 19.268 -24.949 -9.968 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.120 -25.806 -10.461 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 18.312 -25.344 -9.299 1.00 1.00 N flip ATOM 0 H ASN A 46 20.469 -23.132 -12.605 1.00 1.00 H new ATOM 0 HA ASN A 46 17.755 -23.583 -11.530 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.526 -23.241 -10.345 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.116 -22.885 -9.367 1.00 1.00 H new ATOM 0 HD21 ASN A 46 17.647 -24.673 -8.914 1.00 1.00 H new ATOM 0 HD22 ASN A 46 18.186 -26.342 -9.130 1.00 1.00 H new ATOM 676 N GLY A 47 19.463 -20.741 -11.354 1.00 1.00 N ATOM 677 CA GLY A 47 19.306 -19.294 -11.295 1.00 1.00 C ATOM 678 C GLY A 47 18.418 -18.799 -12.430 1.00 1.00 C ATOM 679 O GLY A 47 17.552 -17.948 -12.229 1.00 1.00 O ATOM 0 H GLY A 47 20.430 -21.065 -11.336 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.871 -19.010 -10.337 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.283 -18.815 -11.356 1.00 1.00 H new ATOM 683 N LEU A 48 18.640 -19.338 -13.625 1.00 1.00 N ATOM 684 CA LEU A 48 17.853 -18.945 -14.787 1.00 1.00 C ATOM 685 C LEU A 48 16.375 -19.240 -14.549 1.00 1.00 C ATOM 686 O LEU A 48 15.522 -18.371 -14.733 1.00 1.00 O ATOM 687 CB LEU A 48 18.341 -19.701 -16.028 1.00 1.00 C ATOM 688 CG LEU A 48 17.616 -19.189 -17.280 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.967 -17.719 -17.532 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.047 -20.024 -18.487 1.00 1.00 C ATOM 0 H LEU A 48 19.353 -20.043 -13.813 1.00 1.00 H new ATOM 0 HA LEU A 48 17.977 -17.874 -14.948 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.417 -19.570 -16.143 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.161 -20.769 -15.906 1.00 1.00 H new ATOM 0 HG LEU A 48 16.540 -19.276 -17.129 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.446 -17.368 -18.423 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.662 -17.120 -16.674 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.043 -17.622 -17.679 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.535 -19.665 -19.380 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.124 -19.934 -18.626 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.789 -21.069 -18.317 1.00 1.00 H new ATOM 702 N VAL A 49 16.080 -20.469 -14.140 1.00 1.00 N ATOM 703 CA VAL A 49 14.702 -20.866 -13.880 1.00 1.00 C ATOM 704 C VAL A 49 14.095 -19.997 -12.783 1.00 1.00 C ATOM 705 O VAL A 49 13.192 -19.201 -13.038 1.00 1.00 O ATOM 706 CB VAL A 49 14.652 -22.335 -13.456 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.334 -22.612 -12.730 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.746 -23.226 -14.697 1.00 1.00 C ATOM 0 H VAL A 49 16.771 -21.202 -13.982 1.00 1.00 H new ATOM 0 HA VAL A 49 14.126 -20.734 -14.796 1.00 1.00 H new ATOM 0 HB VAL A 49 15.487 -22.549 -12.789 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.298 -23.659 -12.428 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.265 -21.977 -11.847 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.499 -22.398 -13.397 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.711 -24.273 -14.397 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.911 -23.011 -15.363 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.684 -23.029 -15.216 1.00 1.00 H new ATOM 718 N LEU A 50 14.599 -20.156 -11.564 1.00 1.00 N ATOM 719 CA LEU A 50 14.100 -19.379 -10.434 1.00 1.00 C ATOM 720 C LEU A 50 13.968 -17.907 -10.814 1.00 1.00 C ATOM 721 O LEU A 50 13.161 -17.178 -10.239 1.00 1.00 O ATOM 722 CB LEU A 50 15.053 -19.517 -9.245 1.00 1.00 C ATOM 723 CG LEU A 50 15.246 -20.998 -8.907 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.240 -21.133 -7.753 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.905 -21.614 -8.496 1.00 1.00 C ATOM 0 H LEU A 50 15.347 -20.810 -11.333 1.00 1.00 H new ATOM 0 HA LEU A 50 13.117 -19.762 -10.158 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.014 -19.060 -9.482 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.652 -18.986 -8.382 1.00 1.00 H new ATOM 0 HG LEU A 50 15.630 -21.519 -9.784 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.377 -22.187 -7.512 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.197 -20.700 -8.044 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.855 -20.608 -6.878 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.047 -22.668 -8.256 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.518 -21.092 -7.621 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.195 -21.521 -9.318 1.00 1.00 H new ATOM 737 N TRP A 51 14.767 -17.479 -11.786 1.00 1.00 N ATOM 738 CA TRP A 51 14.732 -16.092 -12.234 1.00 1.00 C ATOM 739 C TRP A 51 13.604 -15.881 -13.240 1.00 1.00 C ATOM 740 O TRP A 51 12.841 -14.920 -13.138 1.00 1.00 O ATOM 741 CB TRP A 51 16.069 -15.717 -12.877 1.00 1.00 C ATOM 742 CG TRP A 51 15.956 -14.363 -13.498 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.267 -13.199 -12.883 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.502 -14.010 -14.837 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.033 -12.154 -13.759 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.561 -12.603 -14.977 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.050 -14.767 -15.933 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.185 -11.969 -16.163 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.671 -14.132 -17.127 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.738 -12.737 -17.241 1.00 1.00 C ATOM 0 H TRP A 51 15.441 -18.067 -12.275 1.00 1.00 H new ATOM 0 HA TRP A 51 14.554 -15.455 -11.368 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.860 -15.721 -12.127 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.342 -16.454 -13.632 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.637 -13.101 -11.873 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.190 -11.172 -13.533 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.994 -15.843 -15.856 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.239 -10.894 -16.246 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.326 -14.723 -17.963 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.444 -12.256 -18.162 1.00 1.00 H new ATOM 761 N THR A 52 13.504 -16.783 -14.210 1.00 1.00 N ATOM 762 CA THR A 52 12.465 -16.684 -15.228 1.00 1.00 C ATOM 763 C THR A 52 11.089 -16.914 -14.611 1.00 1.00 C ATOM 764 O THR A 52 10.143 -16.176 -14.886 1.00 1.00 O ATOM 765 CB THR A 52 12.712 -17.719 -16.330 1.00 1.00 C ATOM 766 OG1 THR A 52 13.678 -17.216 -17.241 1.00 1.00 O ATOM 767 CG2 THR A 52 11.405 -18.001 -17.073 1.00 1.00 C ATOM 0 H THR A 52 14.125 -17.586 -14.313 1.00 1.00 H new ATOM 0 HA THR A 52 12.497 -15.683 -15.657 1.00 1.00 H new ATOM 0 HB THR A 52 13.079 -18.643 -15.884 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.858 -16.274 -17.040 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.583 -18.738 -17.856 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.665 -18.388 -16.373 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.034 -17.079 -17.520 1.00 1.00 H new ATOM 775 N VAL A 53 10.985 -17.943 -13.778 1.00 1.00 N ATOM 776 CA VAL A 53 9.720 -18.264 -13.129 1.00 1.00 C ATOM 777 C VAL A 53 9.218 -17.080 -12.310 1.00 1.00 C ATOM 778 O VAL A 53 8.052 -16.699 -12.407 1.00 1.00 O ATOM 779 CB VAL A 53 9.895 -19.480 -12.217 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.658 -19.636 -11.331 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.071 -20.736 -13.073 1.00 1.00 C ATOM 0 H VAL A 53 11.756 -18.566 -13.537 1.00 1.00 H new ATOM 0 HA VAL A 53 8.986 -18.491 -13.902 1.00 1.00 H new ATOM 0 HB VAL A 53 10.775 -19.340 -11.589 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.783 -20.502 -10.681 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.531 -18.741 -10.722 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.777 -19.776 -11.957 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.196 -21.603 -12.425 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.190 -20.875 -13.700 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.952 -20.625 -13.705 1.00 1.00 H new ATOM 791 N PHE A 54 10.102 -16.504 -11.505 1.00 1.00 N ATOM 792 CA PHE A 54 9.732 -15.364 -10.673 1.00 1.00 C ATOM 793 C PHE A 54 9.147 -14.243 -11.525 1.00 1.00 C ATOM 794 O PHE A 54 8.472 -13.349 -11.014 1.00 1.00 O ATOM 795 CB PHE A 54 10.959 -14.844 -9.924 1.00 1.00 C ATOM 796 CG PHE A 54 11.064 -15.539 -8.586 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.946 -16.932 -8.511 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.280 -14.790 -7.423 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.044 -17.576 -7.271 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.379 -15.434 -6.184 1.00 1.00 C ATOM 801 CZ PHE A 54 11.260 -16.827 -6.108 1.00 1.00 C ATOM 0 H PHE A 54 11.072 -16.804 -11.410 1.00 1.00 H new ATOM 0 HA PHE A 54 8.979 -15.693 -9.957 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.860 -15.024 -10.511 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.881 -13.766 -9.781 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.780 -17.509 -9.408 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.370 -13.715 -7.482 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.953 -18.651 -7.212 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.547 -14.857 -5.287 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.335 -17.324 -5.152 1.00 1.00 H new ATOM 811 N ARG A 55 9.415 -14.294 -12.824 1.00 1.00 N ATOM 812 CA ARG A 55 8.917 -13.274 -13.740 1.00 1.00 C ATOM 813 C ARG A 55 7.699 -13.786 -14.503 1.00 1.00 C ATOM 814 O ARG A 55 7.024 -13.019 -15.191 1.00 1.00 O ATOM 815 CB ARG A 55 10.022 -12.880 -14.725 1.00 1.00 C ATOM 816 CG ARG A 55 10.813 -11.684 -14.177 1.00 1.00 C ATOM 817 CD ARG A 55 12.270 -11.770 -14.637 1.00 1.00 C ATOM 818 NE ARG A 55 13.047 -12.556 -13.684 1.00 1.00 N ATOM 819 CZ ARG A 55 13.278 -12.110 -12.454 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.829 -10.940 -12.089 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.954 -12.841 -11.611 1.00 1.00 N ATOM 0 H ARG A 55 9.971 -15.026 -13.266 1.00 1.00 H new ATOM 0 HA ARG A 55 8.620 -12.400 -13.161 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.691 -13.724 -14.890 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.586 -12.626 -15.691 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.367 -10.752 -14.524 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.766 -11.674 -13.088 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.322 -12.226 -15.626 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.692 -10.769 -14.725 1.00 1.00 H new ATOM 0 HE ARG A 55 13.419 -13.463 -13.967 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.301 -10.368 -12.748 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.006 -10.598 -11.145 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.305 -13.755 -11.896 1.00 1.00 H new ATOM 0 HH22 ARG A 55 14.131 -12.498 -10.667 1.00 1.00 H new ATOM 835 N LYS A 56 7.419 -15.079 -14.367 1.00 1.00 N ATOM 836 CA LYS A 56 6.272 -15.679 -15.041 1.00 1.00 C ATOM 837 C LYS A 56 5.176 -15.985 -14.028 1.00 1.00 C ATOM 838 O LYS A 56 3.998 -16.065 -14.376 1.00 1.00 O ATOM 839 CB LYS A 56 6.706 -16.955 -15.782 1.00 1.00 C ATOM 840 CG LYS A 56 6.345 -18.211 -14.968 1.00 1.00 C ATOM 841 CD LYS A 56 7.021 -19.449 -15.577 1.00 1.00 C ATOM 842 CE LYS A 56 6.209 -19.945 -16.778 1.00 1.00 C ATOM 843 NZ LYS A 56 6.832 -21.186 -17.318 1.00 1.00 N ATOM 0 H LYS A 56 7.966 -15.727 -13.801 1.00 1.00 H new ATOM 0 HA LYS A 56 5.876 -14.976 -15.773 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.221 -16.997 -16.757 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.781 -16.929 -15.961 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.663 -18.086 -13.933 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.264 -18.347 -14.956 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.036 -19.204 -15.889 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.099 -20.237 -14.828 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.180 -20.142 -16.479 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.175 -19.176 -17.550 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 6.282 -21.524 -18.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.807 -20.983 -17.618 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.843 -21.919 -16.580 1.00 1.00 H new ATOM 857 N LYS A 57 5.575 -16.145 -12.771 1.00 1.00 N ATOM 858 CA LYS A 57 4.621 -16.429 -11.709 1.00 1.00 C ATOM 859 C LYS A 57 4.112 -15.124 -11.112 1.00 1.00 C ATOM 860 O LYS A 57 2.991 -15.055 -10.606 1.00 1.00 O ATOM 861 CB LYS A 57 5.283 -17.274 -10.618 1.00 1.00 C ATOM 862 CG LYS A 57 4.212 -18.061 -9.862 1.00 1.00 C ATOM 863 CD LYS A 57 4.868 -18.864 -8.736 1.00 1.00 C ATOM 864 CE LYS A 57 3.975 -20.049 -8.365 1.00 1.00 C ATOM 865 NZ LYS A 57 2.567 -19.583 -8.217 1.00 1.00 N ATOM 0 H LYS A 57 6.546 -16.083 -12.465 1.00 1.00 H new ATOM 0 HA LYS A 57 3.782 -16.986 -12.127 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.007 -17.958 -11.062 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.832 -16.632 -9.929 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.467 -17.380 -9.451 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.689 -18.731 -10.544 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.849 -19.219 -9.052 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.025 -18.227 -7.865 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.036 -20.819 -9.134 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.320 -20.501 -7.435 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.044 -20.246 -7.610 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 2.558 -18.637 -7.784 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 2.115 -19.540 -9.153 1.00 1.00 H new ATOM 879 N GLY A 58 4.938 -14.085 -11.191 1.00 1.00 N ATOM 880 CA GLY A 58 4.554 -12.781 -10.674 1.00 1.00 C ATOM 881 C GLY A 58 3.162 -12.436 -11.153 1.00 1.00 C ATOM 882 O GLY A 58 2.286 -12.072 -10.368 1.00 1.00 O ATOM 0 H GLY A 58 5.869 -14.122 -11.605 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.584 -12.787 -9.584 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.263 -12.023 -11.008 1.00 1.00 H new ATOM 886 N HIS A 59 2.973 -12.557 -12.455 1.00 1.00 N ATOM 887 CA HIS A 59 1.691 -12.262 -13.059 1.00 1.00 C ATOM 888 C HIS A 59 1.673 -12.753 -14.515 1.00 1.00 C ATOM 889 O HIS A 59 0.860 -12.321 -15.332 1.00 1.00 O ATOM 890 CB HIS A 59 1.448 -10.748 -12.956 1.00 1.00 C ATOM 891 CG HIS A 59 0.395 -10.303 -13.928 1.00 1.00 C ATOM 892 ND1 HIS A 59 -0.961 -10.452 -13.683 1.00 1.00 N ATOM 893 CD2 HIS A 59 0.490 -9.710 -15.162 1.00 1.00 C ATOM 894 CE1 HIS A 59 -1.622 -9.959 -14.746 1.00 1.00 C ATOM 895 NE2 HIS A 59 -0.784 -9.493 -15.677 1.00 1.00 N ATOM 0 H HIS A 59 3.693 -12.858 -13.112 1.00 1.00 H new ATOM 0 HA HIS A 59 0.886 -12.781 -12.538 1.00 1.00 H new ATOM 0 HB2 HIS A 59 1.141 -10.494 -11.941 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.377 -10.213 -13.152 1.00 1.00 H new ATOM 0 HD2 HIS A 59 1.414 -9.451 -15.658 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -2.698 -9.942 -14.836 1.00 1.00 H new ATOM 0 HE2 HIS A 59 -1.026 -9.069 -16.573 1.00 1.00 H new