USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.0779 USER MOD Set 1.2: A 27 SER OG : rot 95:sc= 0.0146 USER MOD Single : A 15 ASN : amide:sc=8.97e-06 X(o=9e-06,f=-0.011) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0955 (180deg=-0.712) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 167:sc= -0.207 (180deg=-0.549) USER MOD Single : A 43 THR OG1 : rot 143:sc= 0.838 USER MOD Single : A 44 THR OG1 : rot 94:sc= 0.944 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.871 F(o=-4.3!,f=-0.87) USER MOD Single : A 52 THR OG1 : rot -10:sc= 0.638 USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.115 (180deg=-0.462) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 30.114 -10.630 14.091 1.00 1.00 N ATOM 165 CA GLY A 12 29.011 -11.570 13.933 1.00 1.00 C ATOM 166 C GLY A 12 28.896 -12.038 12.487 1.00 1.00 C ATOM 167 O GLY A 12 28.443 -13.150 12.218 1.00 1.00 O ATOM 0 HA2 GLY A 12 29.164 -12.429 14.586 1.00 1.00 H new ATOM 0 HA3 GLY A 12 28.078 -11.097 14.241 1.00 1.00 H new ATOM 171 N ALA A 13 29.313 -11.182 11.561 1.00 1.00 N ATOM 172 CA ALA A 13 29.253 -11.516 10.143 1.00 1.00 C ATOM 173 C ALA A 13 30.593 -12.072 9.670 1.00 1.00 C ATOM 174 O ALA A 13 30.654 -12.825 8.698 1.00 1.00 O ATOM 175 CB ALA A 13 28.898 -10.272 9.327 1.00 1.00 C ATOM 0 H ALA A 13 29.694 -10.258 11.764 1.00 1.00 H new ATOM 0 HA ALA A 13 28.484 -12.275 9.999 1.00 1.00 H new ATOM 0 HB1 ALA A 13 28.855 -10.531 8.269 1.00 1.00 H new ATOM 0 HB2 ALA A 13 27.928 -9.892 9.647 1.00 1.00 H new ATOM 0 HB3 ALA A 13 29.657 -9.506 9.483 1.00 1.00 H new ATOM 181 N ASP A 14 31.661 -11.693 10.365 1.00 1.00 N ATOM 182 CA ASP A 14 32.999 -12.157 10.014 1.00 1.00 C ATOM 183 C ASP A 14 33.508 -13.153 11.052 1.00 1.00 C ATOM 184 O ASP A 14 34.449 -13.903 10.796 1.00 1.00 O ATOM 185 CB ASP A 14 33.959 -10.968 9.935 1.00 1.00 C ATOM 186 CG ASP A 14 34.163 -10.368 11.321 1.00 1.00 C ATOM 187 OD1 ASP A 14 34.725 -11.050 12.163 1.00 1.00 O ATOM 188 OD2 ASP A 14 33.757 -9.236 11.521 1.00 1.00 O ATOM 0 H ASP A 14 31.627 -11.069 11.171 1.00 1.00 H new ATOM 0 HA ASP A 14 32.950 -12.651 9.044 1.00 1.00 H new ATOM 0 HB2 ASP A 14 34.916 -11.290 9.525 1.00 1.00 H new ATOM 0 HB3 ASP A 14 33.560 -10.213 9.258 1.00 1.00 H new ATOM 193 N ASN A 15 32.877 -13.153 12.221 1.00 1.00 N ATOM 194 CA ASN A 15 33.274 -14.062 13.291 1.00 1.00 C ATOM 195 C ASN A 15 33.377 -15.491 12.769 1.00 1.00 C ATOM 196 O ASN A 15 34.049 -16.332 13.364 1.00 1.00 O ATOM 197 CB ASN A 15 32.254 -14.006 14.430 1.00 1.00 C ATOM 198 CG ASN A 15 32.902 -13.423 15.682 1.00 1.00 C ATOM 199 OD1 ASN A 15 33.822 -14.021 16.241 1.00 1.00 O ATOM 200 ND2 ASN A 15 32.474 -12.286 16.158 1.00 1.00 N ATOM 0 H ASN A 15 32.095 -12.540 12.451 1.00 1.00 H new ATOM 0 HA ASN A 15 34.250 -13.751 13.662 1.00 1.00 H new ATOM 0 HB2 ASN A 15 31.400 -13.396 14.135 1.00 1.00 H new ATOM 0 HB3 ASN A 15 31.875 -15.006 14.639 1.00 1.00 H new ATOM 0 HD21 ASN A 15 32.902 -11.890 16.995 1.00 1.00 H new ATOM 0 HD22 ASN A 15 31.712 -11.793 15.693 1.00 1.00 H new ATOM 207 N GLN A 16 32.709 -15.756 11.651 1.00 1.00 N ATOM 208 CA GLN A 16 32.732 -17.088 11.056 1.00 1.00 C ATOM 209 C GLN A 16 33.887 -17.212 10.067 1.00 1.00 C ATOM 210 O GLN A 16 34.592 -18.221 10.046 1.00 1.00 O ATOM 211 CB GLN A 16 31.409 -17.362 10.338 1.00 1.00 C ATOM 212 CG GLN A 16 30.264 -17.344 11.351 1.00 1.00 C ATOM 213 CD GLN A 16 28.939 -17.610 10.644 1.00 1.00 C ATOM 214 OE1 GLN A 16 28.941 -18.127 9.446 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 27.874 -17.338 11.198 1.00 1.00 N flip ATOM 0 H GLN A 16 32.149 -15.072 11.142 1.00 1.00 H new ATOM 0 HA GLN A 16 32.870 -17.820 11.852 1.00 1.00 H new ATOM 0 HB2 GLN A 16 31.239 -16.610 9.568 1.00 1.00 H new ATOM 0 HB3 GLN A 16 31.449 -18.329 9.836 1.00 1.00 H new ATOM 0 HG2 GLN A 16 30.434 -18.099 12.118 1.00 1.00 H new ATOM 0 HG3 GLN A 16 30.229 -16.379 11.856 1.00 1.00 H new ATOM 0 HE21 GLN A 16 27.875 -16.934 12.135 1.00 1.00 H new ATOM 0 HE22 GLN A 16 26.991 -17.517 10.721 1.00 1.00 H new ATOM 224 N SER A 17 34.074 -16.180 9.252 1.00 1.00 N ATOM 225 CA SER A 17 35.147 -16.185 8.264 1.00 1.00 C ATOM 226 C SER A 17 36.494 -16.426 8.938 1.00 1.00 C ATOM 227 O SER A 17 37.303 -17.222 8.463 1.00 1.00 O ATOM 228 CB SER A 17 35.177 -14.849 7.521 1.00 1.00 C ATOM 229 OG SER A 17 36.297 -14.826 6.645 1.00 1.00 O ATOM 0 H SER A 17 33.502 -15.336 9.255 1.00 1.00 H new ATOM 0 HA SER A 17 34.960 -16.991 7.554 1.00 1.00 H new ATOM 0 HB2 SER A 17 34.255 -14.713 6.956 1.00 1.00 H new ATOM 0 HB3 SER A 17 35.239 -14.025 8.232 1.00 1.00 H new ATOM 0 HG SER A 17 36.320 -13.972 6.165 1.00 1.00 H new ATOM 235 N GLU A 18 36.728 -15.732 10.047 1.00 1.00 N ATOM 236 CA GLU A 18 37.981 -15.878 10.778 1.00 1.00 C ATOM 237 C GLU A 18 38.190 -17.329 11.198 1.00 1.00 C ATOM 238 O GLU A 18 39.324 -17.790 11.331 1.00 1.00 O ATOM 239 CB GLU A 18 37.970 -14.983 12.019 1.00 1.00 C ATOM 240 CG GLU A 18 37.727 -13.531 11.599 1.00 1.00 C ATOM 241 CD GLU A 18 38.213 -12.585 12.692 1.00 1.00 C ATOM 242 OE1 GLU A 18 39.380 -12.664 13.040 1.00 1.00 O ATOM 243 OE2 GLU A 18 37.412 -11.795 13.164 1.00 1.00 O ATOM 0 H GLU A 18 36.072 -15.068 10.457 1.00 1.00 H new ATOM 0 HA GLU A 18 38.799 -15.579 10.122 1.00 1.00 H new ATOM 0 HB2 GLU A 18 37.191 -15.309 12.708 1.00 1.00 H new ATOM 0 HB3 GLU A 18 38.919 -15.066 12.549 1.00 1.00 H new ATOM 0 HG2 GLU A 18 38.250 -13.321 10.666 1.00 1.00 H new ATOM 0 HG3 GLU A 18 36.665 -13.370 11.413 1.00 1.00 H new ATOM 250 N CYS A 19 37.090 -18.045 11.403 1.00 1.00 N ATOM 251 CA CYS A 19 37.164 -19.444 11.807 1.00 1.00 C ATOM 252 C CYS A 19 37.386 -20.341 10.593 1.00 1.00 C ATOM 253 O CYS A 19 38.068 -21.362 10.680 1.00 1.00 O ATOM 254 CB CYS A 19 35.873 -19.853 12.516 1.00 1.00 C ATOM 255 SG CYS A 19 36.276 -20.771 14.023 1.00 1.00 S ATOM 0 H CYS A 19 36.142 -17.683 11.297 1.00 1.00 H new ATOM 0 HA CYS A 19 38.005 -19.561 12.490 1.00 1.00 H new ATOM 0 HB2 CYS A 19 35.285 -18.969 12.762 1.00 1.00 H new ATOM 0 HB3 CYS A 19 35.262 -20.468 11.855 1.00 1.00 H new ATOM 0 HG CYS A 19 35.178 -21.117 14.627 1.00 1.00 H new ATOM 261 N GLU A 20 36.806 -19.952 9.462 1.00 1.00 N ATOM 262 CA GLU A 20 36.947 -20.730 8.237 1.00 1.00 C ATOM 263 C GLU A 20 38.113 -20.208 7.403 1.00 1.00 C ATOM 264 O GLU A 20 38.466 -20.792 6.379 1.00 1.00 O ATOM 265 CB GLU A 20 35.657 -20.652 7.418 1.00 1.00 C ATOM 266 CG GLU A 20 34.458 -20.939 8.324 1.00 1.00 C ATOM 267 CD GLU A 20 33.435 -21.792 7.581 1.00 1.00 C ATOM 268 OE1 GLU A 20 33.182 -21.503 6.423 1.00 1.00 O ATOM 269 OE2 GLU A 20 32.920 -22.721 8.180 1.00 1.00 O ATOM 0 H GLU A 20 36.238 -19.110 9.368 1.00 1.00 H new ATOM 0 HA GLU A 20 37.144 -21.767 8.508 1.00 1.00 H new ATOM 0 HB2 GLU A 20 35.558 -19.664 6.969 1.00 1.00 H new ATOM 0 HB3 GLU A 20 35.689 -21.372 6.600 1.00 1.00 H new ATOM 0 HG2 GLU A 20 34.788 -21.455 9.225 1.00 1.00 H new ATOM 0 HG3 GLU A 20 34.000 -20.003 8.643 1.00 1.00 H new ATOM 276 N TYR A 21 38.705 -19.105 7.848 1.00 1.00 N ATOM 277 CA TYR A 21 39.831 -18.513 7.135 1.00 1.00 C ATOM 278 C TYR A 21 41.077 -19.379 7.286 1.00 1.00 C ATOM 279 O TYR A 21 41.798 -19.620 6.319 1.00 1.00 O ATOM 280 CB TYR A 21 40.113 -17.110 7.678 1.00 1.00 C ATOM 281 CG TYR A 21 41.410 -16.598 7.097 1.00 1.00 C ATOM 282 CD1 TYR A 21 42.631 -16.973 7.670 1.00 1.00 C ATOM 283 CD2 TYR A 21 41.390 -15.746 5.986 1.00 1.00 C ATOM 284 CE1 TYR A 21 43.832 -16.498 7.132 1.00 1.00 C ATOM 285 CE2 TYR A 21 42.592 -15.271 5.447 1.00 1.00 C ATOM 286 CZ TYR A 21 43.813 -15.646 6.020 1.00 1.00 C ATOM 287 OH TYR A 21 44.997 -15.178 5.489 1.00 1.00 O ATOM 0 H TYR A 21 38.427 -18.606 8.693 1.00 1.00 H new ATOM 0 HA TYR A 21 39.574 -18.449 6.078 1.00 1.00 H new ATOM 0 HB2 TYR A 21 39.295 -16.437 7.420 1.00 1.00 H new ATOM 0 HB3 TYR A 21 40.174 -17.135 8.766 1.00 1.00 H new ATOM 0 HD1 TYR A 21 42.646 -17.629 8.528 1.00 1.00 H new ATOM 0 HD2 TYR A 21 40.448 -15.455 5.545 1.00 1.00 H new ATOM 0 HE1 TYR A 21 44.774 -16.788 7.574 1.00 1.00 H new ATOM 0 HE2 TYR A 21 42.577 -14.615 4.589 1.00 1.00 H new ATOM 0 HH TYR A 21 44.805 -14.600 4.721 1.00 1.00 H new ATOM 297 N THR A 22 41.322 -19.846 8.506 1.00 1.00 N ATOM 298 CA THR A 22 42.484 -20.686 8.772 1.00 1.00 C ATOM 299 C THR A 22 42.344 -22.032 8.069 1.00 1.00 C ATOM 300 O THR A 22 43.324 -22.753 7.887 1.00 1.00 O ATOM 301 CB THR A 22 42.635 -20.908 10.278 1.00 1.00 C ATOM 302 OG1 THR A 22 41.377 -21.271 10.830 1.00 1.00 O ATOM 303 CG2 THR A 22 43.132 -19.621 10.939 1.00 1.00 C ATOM 0 H THR A 22 40.737 -19.659 9.320 1.00 1.00 H new ATOM 0 HA THR A 22 43.370 -20.179 8.389 1.00 1.00 H new ATOM 0 HB THR A 22 43.355 -21.706 10.457 1.00 1.00 H new ATOM 0 HG1 THR A 22 41.472 -21.415 11.795 1.00 1.00 H new ATOM 0 HG21 THR A 22 43.239 -19.781 12.012 1.00 1.00 H new ATOM 0 HG22 THR A 22 44.097 -19.344 10.515 1.00 1.00 H new ATOM 0 HG23 THR A 22 42.414 -18.820 10.761 1.00 1.00 H new ATOM 311 N ASP A 23 41.118 -22.364 7.678 1.00 1.00 N ATOM 312 CA ASP A 23 40.859 -23.627 6.995 1.00 1.00 C ATOM 313 C ASP A 23 40.821 -23.422 5.484 1.00 1.00 C ATOM 314 O ASP A 23 41.481 -24.142 4.734 1.00 1.00 O ATOM 315 CB ASP A 23 39.527 -24.212 7.466 1.00 1.00 C ATOM 316 CG ASP A 23 39.646 -25.725 7.619 1.00 1.00 C ATOM 317 OD1 ASP A 23 40.424 -26.315 6.888 1.00 1.00 O ATOM 318 OD2 ASP A 23 38.956 -26.271 8.464 1.00 1.00 O ATOM 0 H ASP A 23 40.293 -21.781 7.821 1.00 1.00 H new ATOM 0 HA ASP A 23 41.665 -24.320 7.236 1.00 1.00 H new ATOM 0 HB2 ASP A 23 39.240 -23.764 8.417 1.00 1.00 H new ATOM 0 HB3 ASP A 23 38.741 -23.971 6.750 1.00 1.00 H new ATOM 323 N TRP A 24 40.046 -22.437 5.045 1.00 1.00 N ATOM 324 CA TRP A 24 39.930 -22.147 3.620 1.00 1.00 C ATOM 325 C TRP A 24 41.301 -22.184 2.953 1.00 1.00 C ATOM 326 O TRP A 24 41.468 -22.782 1.890 1.00 1.00 O ATOM 327 CB TRP A 24 39.299 -20.767 3.417 1.00 1.00 C ATOM 328 CG TRP A 24 39.901 -20.118 2.213 1.00 1.00 C ATOM 329 CD1 TRP A 24 39.561 -20.389 0.932 1.00 1.00 C ATOM 330 CD2 TRP A 24 40.940 -19.097 2.153 1.00 1.00 C ATOM 331 NE1 TRP A 24 40.324 -19.600 0.090 1.00 1.00 N ATOM 332 CE2 TRP A 24 41.189 -18.787 0.795 1.00 1.00 C ATOM 333 CE3 TRP A 24 41.682 -18.417 3.136 1.00 1.00 C ATOM 334 CZ2 TRP A 24 42.140 -17.836 0.426 1.00 1.00 C ATOM 335 CZ3 TRP A 24 42.641 -17.459 2.767 1.00 1.00 C ATOM 336 CH2 TRP A 24 42.869 -17.170 1.414 1.00 1.00 C ATOM 0 H TRP A 24 39.492 -21.830 5.649 1.00 1.00 H new ATOM 0 HA TRP A 24 39.295 -22.907 3.164 1.00 1.00 H new ATOM 0 HB2 TRP A 24 38.221 -20.863 3.291 1.00 1.00 H new ATOM 0 HB3 TRP A 24 39.463 -20.147 4.298 1.00 1.00 H new ATOM 0 HD1 TRP A 24 38.816 -21.105 0.618 1.00 1.00 H new ATOM 0 HE1 TRP A 24 40.256 -19.617 -0.928 1.00 1.00 H new ATOM 0 HE3 TRP A 24 41.513 -18.633 4.181 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 42.312 -17.616 -0.617 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 43.205 -16.943 3.529 1.00 1.00 H new ATOM 0 HH2 TRP A 24 43.608 -16.433 1.136 1.00 1.00 H new ATOM 347 N LYS A 25 42.278 -21.541 3.584 1.00 1.00 N ATOM 348 CA LYS A 25 43.632 -21.507 3.040 1.00 1.00 C ATOM 349 C LYS A 25 44.131 -22.921 2.758 1.00 1.00 C ATOM 350 O LYS A 25 44.909 -23.140 1.829 1.00 1.00 O ATOM 351 CB LYS A 25 44.574 -20.818 4.029 1.00 1.00 C ATOM 352 CG LYS A 25 45.888 -20.472 3.325 1.00 1.00 C ATOM 353 CD LYS A 25 46.820 -19.759 4.305 1.00 1.00 C ATOM 354 CE LYS A 25 48.081 -19.301 3.570 1.00 1.00 C ATOM 355 NZ LYS A 25 48.708 -20.467 2.887 1.00 1.00 N ATOM 0 H LYS A 25 42.160 -21.040 4.465 1.00 1.00 H new ATOM 0 HA LYS A 25 43.615 -20.947 2.105 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.109 -19.913 4.420 1.00 1.00 H new ATOM 0 HB3 LYS A 25 44.766 -21.471 4.880 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.362 -21.379 2.951 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.694 -19.835 2.462 1.00 1.00 H new ATOM 0 HD2 LYS A 25 46.313 -18.902 4.747 1.00 1.00 H new ATOM 0 HD3 LYS A 25 47.086 -20.429 5.123 1.00 1.00 H new ATOM 0 HE2 LYS A 25 47.830 -18.530 2.841 1.00 1.00 H new ATOM 0 HE3 LYS A 25 48.784 -18.857 4.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 49.696 -20.242 2.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 48.682 -21.294 3.518 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 48.184 -20.681 2.014 1.00 1.00 H new ATOM 369 N SER A 26 43.680 -23.875 3.565 1.00 1.00 N ATOM 370 CA SER A 26 44.089 -25.264 3.392 1.00 1.00 C ATOM 371 C SER A 26 43.125 -25.996 2.462 1.00 1.00 C ATOM 372 O SER A 26 43.547 -26.698 1.544 1.00 1.00 O ATOM 373 CB SER A 26 44.127 -25.969 4.748 1.00 1.00 C ATOM 374 OG SER A 26 43.181 -27.031 4.751 1.00 1.00 O ATOM 0 H SER A 26 43.036 -23.714 4.340 1.00 1.00 H new ATOM 0 HA SER A 26 45.084 -25.277 2.947 1.00 1.00 H new ATOM 0 HB2 SER A 26 45.127 -26.357 4.942 1.00 1.00 H new ATOM 0 HB3 SER A 26 43.900 -25.262 5.545 1.00 1.00 H new ATOM 0 HG SER A 26 43.203 -27.487 5.618 1.00 1.00 H new ATOM 380 N SER A 27 41.831 -25.825 2.708 1.00 1.00 N ATOM 381 CA SER A 27 40.816 -26.474 1.886 1.00 1.00 C ATOM 382 C SER A 27 40.527 -25.647 0.637 1.00 1.00 C ATOM 383 O SER A 27 39.546 -25.887 -0.065 1.00 1.00 O ATOM 384 CB SER A 27 39.528 -26.652 2.691 1.00 1.00 C ATOM 385 OG SER A 27 39.831 -27.279 3.929 1.00 1.00 O ATOM 0 H SER A 27 41.462 -25.248 3.463 1.00 1.00 H new ATOM 0 HA SER A 27 41.193 -27.451 1.582 1.00 1.00 H new ATOM 0 HB2 SER A 27 39.058 -25.684 2.866 1.00 1.00 H new ATOM 0 HB3 SER A 27 38.815 -27.256 2.129 1.00 1.00 H new ATOM 0 HG SER A 27 39.947 -26.596 4.622 1.00 1.00 H new ATOM 391 N GLY A 28 41.390 -24.672 0.368 1.00 1.00 N ATOM 392 CA GLY A 28 41.217 -23.815 -0.800 1.00 1.00 C ATOM 393 C GLY A 28 41.845 -24.447 -2.036 1.00 1.00 C ATOM 394 O GLY A 28 41.872 -23.842 -3.108 1.00 1.00 O ATOM 0 H GLY A 28 42.209 -24.457 0.937 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.155 -23.642 -0.975 1.00 1.00 H new ATOM 0 HA3 GLY A 28 41.672 -22.842 -0.613 1.00 1.00 H new ATOM 398 N ALA A 29 42.350 -25.665 -1.881 1.00 1.00 N ATOM 399 CA ALA A 29 42.978 -26.370 -2.993 1.00 1.00 C ATOM 400 C ALA A 29 42.018 -27.396 -3.588 1.00 1.00 C ATOM 401 O ALA A 29 42.370 -28.123 -4.517 1.00 1.00 O ATOM 402 CB ALA A 29 44.248 -27.075 -2.515 1.00 1.00 C ATOM 0 H ALA A 29 42.338 -26.183 -1.002 1.00 1.00 H new ATOM 0 HA ALA A 29 43.235 -25.641 -3.761 1.00 1.00 H new ATOM 0 HB1 ALA A 29 44.710 -27.599 -3.352 1.00 1.00 H new ATOM 0 HB2 ALA A 29 44.946 -26.338 -2.118 1.00 1.00 H new ATOM 0 HB3 ALA A 29 43.994 -27.792 -1.734 1.00 1.00 H new ATOM 408 N LEU A 30 40.805 -27.449 -3.045 1.00 1.00 N ATOM 409 CA LEU A 30 39.799 -28.390 -3.527 1.00 1.00 C ATOM 410 C LEU A 30 38.454 -27.694 -3.706 1.00 1.00 C ATOM 411 O LEU A 30 37.474 -28.316 -4.117 1.00 1.00 O ATOM 412 CB LEU A 30 39.650 -29.546 -2.536 1.00 1.00 C ATOM 413 CG LEU A 30 39.113 -29.012 -1.207 1.00 1.00 C ATOM 414 CD1 LEU A 30 37.643 -29.405 -1.055 1.00 1.00 C ATOM 415 CD2 LEU A 30 39.921 -29.613 -0.054 1.00 1.00 C ATOM 0 H LEU A 30 40.496 -26.855 -2.275 1.00 1.00 H new ATOM 0 HA LEU A 30 40.124 -28.778 -4.492 1.00 1.00 H new ATOM 0 HB2 LEU A 30 38.972 -30.299 -2.938 1.00 1.00 H new ATOM 0 HB3 LEU A 30 40.613 -30.034 -2.382 1.00 1.00 H new ATOM 0 HG LEU A 30 39.203 -27.926 -1.189 1.00 1.00 H new ATOM 0 HD11 LEU A 30 37.261 -29.024 -0.108 1.00 1.00 H new ATOM 0 HD12 LEU A 30 37.066 -28.980 -1.876 1.00 1.00 H new ATOM 0 HD13 LEU A 30 37.553 -30.491 -1.072 1.00 1.00 H new ATOM 0 HD21 LEU A 30 39.540 -29.234 0.894 1.00 1.00 H new ATOM 0 HD22 LEU A 30 39.830 -30.699 -0.073 1.00 1.00 H new ATOM 0 HD23 LEU A 30 40.970 -29.335 -0.161 1.00 1.00 H new ATOM 446 N PRO A 32 37.922 -25.001 -5.784 1.00 1.00 N ATOM 447 CA PRO A 32 37.729 -24.615 -7.215 1.00 1.00 C ATOM 448 C PRO A 32 36.949 -25.671 -7.994 1.00 1.00 C ATOM 449 O PRO A 32 36.145 -25.346 -8.867 1.00 1.00 O ATOM 450 CB PRO A 32 39.152 -24.475 -7.767 1.00 1.00 C ATOM 451 CG PRO A 32 40.033 -24.314 -6.574 1.00 1.00 C ATOM 452 CD PRO A 32 39.349 -25.058 -5.431 1.00 1.00 C ATOM 0 HA PRO A 32 37.146 -23.699 -7.308 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.435 -25.353 -8.347 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.231 -23.615 -8.432 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.025 -24.723 -6.765 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.165 -23.260 -6.328 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.702 -26.086 -5.354 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.543 -24.582 -4.470 1.00 1.00 H new ATOM 460 N ALA A 33 37.195 -26.938 -7.673 1.00 1.00 N ATOM 461 CA ALA A 33 36.511 -28.033 -8.349 1.00 1.00 C ATOM 462 C ALA A 33 35.002 -27.816 -8.334 1.00 1.00 C ATOM 463 O ALA A 33 34.387 -27.589 -9.376 1.00 1.00 O ATOM 464 CB ALA A 33 36.845 -29.360 -7.665 1.00 1.00 C ATOM 0 H ALA A 33 37.858 -27.229 -6.955 1.00 1.00 H new ATOM 0 HA ALA A 33 36.851 -28.063 -9.384 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.330 -30.173 -8.177 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.921 -29.530 -7.706 1.00 1.00 H new ATOM 0 HB3 ALA A 33 36.523 -29.324 -6.624 1.00 1.00 H new ATOM 470 N ILE A 34 34.411 -27.888 -7.146 1.00 1.00 N ATOM 471 CA ILE A 34 32.971 -27.698 -7.010 1.00 1.00 C ATOM 472 C ILE A 34 32.554 -26.350 -7.586 1.00 1.00 C ATOM 473 O ILE A 34 31.584 -26.259 -8.338 1.00 1.00 O ATOM 474 CB ILE A 34 32.570 -27.770 -5.535 1.00 1.00 C ATOM 475 CG1 ILE A 34 32.447 -29.235 -5.113 1.00 1.00 C ATOM 476 CG2 ILE A 34 31.224 -27.068 -5.337 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.343 -29.322 -3.590 1.00 1.00 C ATOM 0 H ILE A 34 34.901 -28.075 -6.271 1.00 1.00 H new ATOM 0 HA ILE A 34 32.465 -28.490 -7.562 1.00 1.00 H new ATOM 0 HB ILE A 34 33.329 -27.278 -4.927 1.00 1.00 H new ATOM 0 HG12 ILE A 34 31.567 -29.684 -5.574 1.00 1.00 H new ATOM 0 HG13 ILE A 34 33.313 -29.798 -5.461 1.00 1.00 H new ATOM 0 HG21 ILE A 34 30.938 -27.119 -4.286 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.310 -26.024 -5.639 1.00 1.00 H new ATOM 0 HG23 ILE A 34 30.464 -27.560 -5.944 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.255 -30.366 -3.290 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.236 -28.889 -3.139 1.00 1.00 H new ATOM 0 HD13 ILE A 34 31.464 -28.773 -3.253 1.00 1.00 H new ATOM 489 N TYR A 35 33.293 -25.305 -7.226 1.00 1.00 N ATOM 490 CA TYR A 35 32.990 -23.964 -7.713 1.00 1.00 C ATOM 491 C TYR A 35 32.612 -24.003 -9.188 1.00 1.00 C ATOM 492 O TYR A 35 31.567 -23.488 -9.584 1.00 1.00 O ATOM 493 CB TYR A 35 34.202 -23.053 -7.522 1.00 1.00 C ATOM 494 CG TYR A 35 33.739 -21.698 -7.040 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.585 -21.457 -5.669 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.465 -20.683 -7.964 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.155 -20.201 -5.223 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.035 -19.427 -7.519 1.00 1.00 C ATOM 499 CZ TYR A 35 32.880 -19.187 -6.147 1.00 1.00 C ATOM 500 OH TYR A 35 32.456 -17.949 -5.708 1.00 1.00 O ATOM 0 H TYR A 35 34.099 -25.360 -6.604 1.00 1.00 H new ATOM 0 HA TYR A 35 32.147 -23.573 -7.143 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.891 -23.492 -6.801 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.746 -22.951 -8.461 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.798 -22.240 -4.956 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.585 -20.869 -9.021 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.036 -20.015 -4.166 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.823 -18.644 -8.232 1.00 1.00 H new ATOM 0 HH TYR A 35 32.311 -17.361 -6.478 1.00 1.00 H new ATOM 510 N MET A 36 33.468 -24.616 -9.999 1.00 1.00 N ATOM 511 CA MET A 36 33.209 -24.716 -11.429 1.00 1.00 C ATOM 512 C MET A 36 31.792 -25.212 -11.683 1.00 1.00 C ATOM 513 O MET A 36 30.950 -24.478 -12.196 1.00 1.00 O ATOM 514 CB MET A 36 34.208 -25.676 -12.079 1.00 1.00 C ATOM 515 CG MET A 36 35.600 -25.044 -12.084 1.00 1.00 C ATOM 516 SD MET A 36 36.076 -24.646 -13.785 1.00 1.00 S ATOM 517 CE MET A 36 34.941 -23.256 -14.021 1.00 1.00 C ATOM 0 H MET A 36 34.340 -25.048 -9.693 1.00 1.00 H new ATOM 0 HA MET A 36 33.321 -23.724 -11.867 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.228 -26.620 -11.534 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.898 -25.904 -13.099 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.603 -24.141 -11.473 1.00 1.00 H new ATOM 0 HG3 MET A 36 36.324 -25.729 -11.643 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.220 -22.707 -14.921 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.923 -23.631 -14.125 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.996 -22.591 -13.159 1.00 1.00 H new ATOM 527 N LEU A 37 31.538 -26.464 -11.318 1.00 1.00 N ATOM 528 CA LEU A 37 30.220 -27.055 -11.512 1.00 1.00 C ATOM 529 C LEU A 37 29.136 -26.148 -10.944 1.00 1.00 C ATOM 530 O LEU A 37 28.126 -25.887 -11.594 1.00 1.00 O ATOM 531 CB LEU A 37 30.155 -28.421 -10.825 1.00 1.00 C ATOM 532 CG LEU A 37 29.846 -29.502 -11.862 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.002 -29.602 -12.858 1.00 1.00 C ATOM 534 CD2 LEU A 37 29.667 -30.848 -11.154 1.00 1.00 C ATOM 0 H LEU A 37 32.223 -27.086 -10.889 1.00 1.00 H new ATOM 0 HA LEU A 37 30.052 -27.176 -12.582 1.00 1.00 H new ATOM 0 HB2 LEU A 37 31.103 -28.637 -10.331 1.00 1.00 H new ATOM 0 HB3 LEU A 37 29.387 -28.414 -10.052 1.00 1.00 H new ATOM 0 HG LEU A 37 28.931 -29.243 -12.394 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.780 -30.373 -13.596 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.132 -28.644 -13.361 1.00 1.00 H new ATOM 0 HD13 LEU A 37 31.918 -29.861 -12.327 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.447 -31.620 -11.891 1.00 1.00 H new ATOM 0 HD22 LEU A 37 30.584 -31.104 -10.623 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.843 -30.779 -10.444 1.00 1.00 H new ATOM 546 N VAL A 38 29.349 -25.673 -9.725 1.00 1.00 N ATOM 547 CA VAL A 38 28.373 -24.799 -9.084 1.00 1.00 C ATOM 548 C VAL A 38 28.394 -23.410 -9.712 1.00 1.00 C ATOM 549 O VAL A 38 27.530 -22.580 -9.433 1.00 1.00 O ATOM 550 CB VAL A 38 28.667 -24.696 -7.585 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.878 -23.533 -6.984 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.253 -25.999 -6.897 1.00 1.00 C ATOM 0 H VAL A 38 30.177 -25.874 -9.165 1.00 1.00 H new ATOM 0 HA VAL A 38 27.382 -25.229 -9.229 1.00 1.00 H new ATOM 0 HB VAL A 38 29.733 -24.524 -7.436 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.090 -23.463 -5.917 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.170 -22.604 -7.474 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.811 -23.702 -7.132 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.461 -25.929 -5.829 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.187 -26.168 -7.049 1.00 1.00 H new ATOM 0 HG23 VAL A 38 28.816 -26.830 -7.322 1.00 1.00 H new ATOM 562 N PHE A 39 29.382 -23.163 -10.564 1.00 1.00 N ATOM 563 CA PHE A 39 29.494 -21.867 -11.223 1.00 1.00 C ATOM 564 C PHE A 39 28.892 -21.921 -12.623 1.00 1.00 C ATOM 565 O PHE A 39 28.324 -20.939 -13.100 1.00 1.00 O ATOM 566 CB PHE A 39 30.961 -21.445 -11.311 1.00 1.00 C ATOM 567 CG PHE A 39 31.075 -20.185 -12.139 1.00 1.00 C ATOM 568 CD1 PHE A 39 30.460 -19.006 -11.701 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.794 -20.195 -13.340 1.00 1.00 C ATOM 570 CE1 PHE A 39 30.564 -17.837 -12.465 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.898 -19.027 -14.103 1.00 1.00 C ATOM 572 CZ PHE A 39 31.283 -17.848 -13.666 1.00 1.00 C ATOM 0 H PHE A 39 30.109 -23.834 -10.813 1.00 1.00 H new ATOM 0 HA PHE A 39 28.943 -21.135 -10.632 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.362 -21.274 -10.312 1.00 1.00 H new ATOM 0 HB3 PHE A 39 31.553 -22.242 -11.760 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.906 -18.998 -10.774 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.269 -21.105 -13.678 1.00 1.00 H new ATOM 0 HE1 PHE A 39 30.090 -16.927 -12.128 1.00 1.00 H new ATOM 0 HE2 PHE A 39 32.453 -19.035 -15.029 1.00 1.00 H new ATOM 0 HZ PHE A 39 31.363 -16.947 -14.256 1.00 1.00 H new ATOM 582 N LEU A 40 29.018 -23.074 -13.278 1.00 1.00 N ATOM 583 CA LEU A 40 28.481 -23.239 -14.624 1.00 1.00 C ATOM 584 C LEU A 40 27.199 -24.065 -14.601 1.00 1.00 C ATOM 585 O LEU A 40 26.250 -23.768 -15.325 1.00 1.00 O ATOM 586 CB LEU A 40 29.518 -23.914 -15.527 1.00 1.00 C ATOM 587 CG LEU A 40 29.906 -25.275 -14.948 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.204 -26.385 -15.731 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.422 -25.460 -15.056 1.00 1.00 C ATOM 0 H LEU A 40 29.483 -23.900 -12.901 1.00 1.00 H new ATOM 0 HA LEU A 40 28.248 -22.251 -15.020 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.112 -24.039 -16.531 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.402 -23.282 -15.616 1.00 1.00 H new ATOM 0 HG LEU A 40 29.604 -25.322 -13.902 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.482 -27.354 -15.317 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.124 -26.255 -15.658 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.505 -26.338 -16.778 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.700 -26.430 -14.644 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.721 -25.412 -16.103 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.926 -24.670 -14.498 1.00 1.00 H new ATOM 601 N LEU A 41 27.170 -25.099 -13.765 1.00 1.00 N ATOM 602 CA LEU A 41 25.991 -25.946 -13.666 1.00 1.00 C ATOM 603 C LEU A 41 24.943 -25.285 -12.780 1.00 1.00 C ATOM 604 O LEU A 41 23.747 -25.345 -13.062 1.00 1.00 O ATOM 605 CB LEU A 41 26.374 -27.308 -13.085 1.00 1.00 C ATOM 606 CG LEU A 41 25.644 -28.410 -13.847 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.010 -29.771 -13.253 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.132 -28.194 -13.736 1.00 1.00 C ATOM 0 H LEU A 41 27.941 -25.367 -13.154 1.00 1.00 H new ATOM 0 HA LEU A 41 25.575 -26.086 -14.664 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.452 -27.455 -13.155 1.00 1.00 H new ATOM 0 HB3 LEU A 41 26.115 -27.350 -12.027 1.00 1.00 H new ATOM 0 HG LEU A 41 25.939 -28.381 -14.896 1.00 1.00 H new ATOM 0 HD11 LEU A 41 25.488 -30.558 -13.798 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.086 -29.926 -13.334 1.00 1.00 H new ATOM 0 HD13 LEU A 41 25.717 -29.801 -12.204 1.00 1.00 H new ATOM 0 HD21 LEU A 41 23.611 -28.981 -14.281 1.00 1.00 H new ATOM 0 HD22 LEU A 41 23.837 -28.222 -12.687 1.00 1.00 H new ATOM 0 HD23 LEU A 41 23.871 -27.225 -14.161 1.00 1.00 H new ATOM 620 N GLY A 42 25.405 -24.653 -11.708 1.00 1.00 N ATOM 621 CA GLY A 42 24.503 -23.978 -10.785 1.00 1.00 C ATOM 622 C GLY A 42 23.994 -22.670 -11.379 1.00 1.00 C ATOM 623 O GLY A 42 22.789 -22.434 -11.440 1.00 1.00 O ATOM 0 H GLY A 42 26.392 -24.594 -11.458 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.660 -24.629 -10.553 1.00 1.00 H new ATOM 0 HA3 GLY A 42 25.020 -23.779 -9.846 1.00 1.00 H new ATOM 627 N THR A 43 24.918 -21.822 -11.819 1.00 1.00 N ATOM 628 CA THR A 43 24.543 -20.540 -12.405 1.00 1.00 C ATOM 629 C THR A 43 23.752 -20.748 -13.694 1.00 1.00 C ATOM 630 O THR A 43 23.387 -19.786 -14.370 1.00 1.00 O ATOM 631 CB THR A 43 25.796 -19.712 -12.699 1.00 1.00 C ATOM 632 OG1 THR A 43 26.746 -19.917 -11.663 1.00 1.00 O ATOM 633 CG2 THR A 43 25.429 -18.229 -12.773 1.00 1.00 C ATOM 0 H THR A 43 25.922 -21.997 -11.782 1.00 1.00 H new ATOM 0 HA THR A 43 23.916 -20.007 -11.691 1.00 1.00 H new ATOM 0 HB THR A 43 26.222 -20.023 -13.653 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.648 -19.939 -12.046 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.324 -17.643 -12.982 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.699 -18.074 -13.568 1.00 1.00 H new ATOM 0 HG23 THR A 43 25.002 -17.912 -11.822 1.00 1.00 H new ATOM 641 N THR A 44 23.492 -22.011 -14.024 1.00 1.00 N ATOM 642 CA THR A 44 22.742 -22.343 -15.233 1.00 1.00 C ATOM 643 C THR A 44 21.450 -23.072 -14.879 1.00 1.00 C ATOM 644 O THR A 44 20.436 -22.924 -15.560 1.00 1.00 O ATOM 645 CB THR A 44 23.594 -23.226 -16.146 1.00 1.00 C ATOM 646 OG1 THR A 44 24.719 -22.487 -16.601 1.00 1.00 O ATOM 647 CG2 THR A 44 22.760 -23.680 -17.345 1.00 1.00 C ATOM 0 H THR A 44 23.788 -22.818 -13.474 1.00 1.00 H new ATOM 0 HA THR A 44 22.492 -21.417 -15.751 1.00 1.00 H new ATOM 0 HB THR A 44 23.933 -24.101 -15.592 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.480 -22.649 -16.005 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.369 -24.309 -17.994 1.00 1.00 H new ATOM 0 HG22 THR A 44 21.898 -24.247 -16.995 1.00 1.00 H new ATOM 0 HG23 THR A 44 22.418 -22.807 -17.902 1.00 1.00 H new ATOM 655 N GLY A 45 21.494 -23.859 -13.809 1.00 1.00 N ATOM 656 CA GLY A 45 20.320 -24.606 -13.374 1.00 1.00 C ATOM 657 C GLY A 45 19.563 -23.848 -12.290 1.00 1.00 C ATOM 658 O GLY A 45 18.372 -24.076 -12.074 1.00 1.00 O ATOM 0 H GLY A 45 22.323 -23.995 -13.231 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.662 -24.785 -14.225 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.625 -25.582 -12.996 1.00 1.00 H new ATOM 662 N ASN A 46 20.261 -22.945 -11.609 1.00 1.00 N ATOM 663 CA ASN A 46 19.642 -22.157 -10.549 1.00 1.00 C ATOM 664 C ASN A 46 19.184 -20.806 -11.086 1.00 1.00 C ATOM 665 O ASN A 46 18.024 -20.425 -10.928 1.00 1.00 O ATOM 666 CB ASN A 46 20.636 -21.942 -9.404 1.00 1.00 C ATOM 667 CG ASN A 46 21.068 -23.287 -8.829 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.357 -24.271 -9.637 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 21.141 -23.446 -7.610 1.00 1.00 N flip ATOM 0 H ASN A 46 21.247 -22.742 -11.770 1.00 1.00 H new ATOM 0 HA ASN A 46 18.775 -22.703 -10.177 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.507 -21.395 -9.765 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.179 -21.334 -8.624 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.915 -22.676 -6.981 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.428 -24.348 -7.230 1.00 1.00 H new ATOM 676 N GLY A 47 20.100 -20.086 -11.725 1.00 1.00 N ATOM 677 CA GLY A 47 19.777 -18.780 -12.282 1.00 1.00 C ATOM 678 C GLY A 47 18.609 -18.880 -13.257 1.00 1.00 C ATOM 679 O GLY A 47 17.662 -18.097 -13.190 1.00 1.00 O ATOM 0 H GLY A 47 21.065 -20.383 -11.869 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.527 -18.089 -11.477 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.649 -18.372 -12.793 1.00 1.00 H new ATOM 683 N LEU A 48 18.684 -19.851 -14.162 1.00 1.00 N ATOM 684 CA LEU A 48 17.625 -20.046 -15.146 1.00 1.00 C ATOM 685 C LEU A 48 16.288 -20.276 -14.449 1.00 1.00 C ATOM 686 O LEU A 48 15.290 -19.632 -14.772 1.00 1.00 O ATOM 687 CB LEU A 48 17.959 -21.249 -16.037 1.00 1.00 C ATOM 688 CG LEU A 48 16.920 -21.385 -17.158 1.00 1.00 C ATOM 689 CD1 LEU A 48 16.967 -20.159 -18.075 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.226 -22.639 -17.979 1.00 1.00 C ATOM 0 H LEU A 48 19.460 -20.510 -14.235 1.00 1.00 H new ATOM 0 HA LEU A 48 17.550 -19.150 -15.762 1.00 1.00 H new ATOM 0 HB2 LEU A 48 18.954 -21.127 -16.466 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.979 -22.159 -15.438 1.00 1.00 H new ATOM 0 HG LEU A 48 15.927 -21.461 -16.715 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.225 -20.268 -18.866 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.750 -19.262 -17.495 1.00 1.00 H new ATOM 0 HD13 LEU A 48 17.959 -20.073 -18.517 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.490 -22.740 -18.777 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.223 -22.556 -18.413 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.183 -23.516 -17.333 1.00 1.00 H new ATOM 702 N VAL A 49 16.276 -21.197 -13.491 1.00 1.00 N ATOM 703 CA VAL A 49 15.056 -21.503 -12.753 1.00 1.00 C ATOM 704 C VAL A 49 14.546 -20.265 -12.023 1.00 1.00 C ATOM 705 O VAL A 49 13.509 -19.705 -12.378 1.00 1.00 O ATOM 706 CB VAL A 49 15.321 -22.620 -11.743 1.00 1.00 C ATOM 707 CG1 VAL A 49 14.239 -22.598 -10.663 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.296 -23.971 -12.461 1.00 1.00 C ATOM 0 H VAL A 49 17.091 -21.741 -13.209 1.00 1.00 H new ATOM 0 HA VAL A 49 14.297 -21.830 -13.464 1.00 1.00 H new ATOM 0 HB VAL A 49 16.297 -22.470 -11.282 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.428 -23.394 -9.943 1.00 1.00 H new ATOM 0 HG12 VAL A 49 14.254 -21.635 -10.152 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.262 -22.749 -11.123 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.485 -24.769 -11.742 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.319 -24.121 -12.921 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.066 -23.988 -13.232 1.00 1.00 H new ATOM 718 N LEU A 50 15.284 -19.843 -11.001 1.00 1.00 N ATOM 719 CA LEU A 50 14.896 -18.669 -10.226 1.00 1.00 C ATOM 720 C LEU A 50 14.487 -17.529 -11.153 1.00 1.00 C ATOM 721 O LEU A 50 13.663 -16.690 -10.793 1.00 1.00 O ATOM 722 CB LEU A 50 16.060 -18.218 -9.341 1.00 1.00 C ATOM 723 CG LEU A 50 16.465 -19.356 -8.397 1.00 1.00 C ATOM 724 CD1 LEU A 50 17.684 -18.927 -7.578 1.00 1.00 C ATOM 725 CD2 LEU A 50 15.308 -19.685 -7.447 1.00 1.00 C ATOM 0 H LEU A 50 16.146 -20.291 -10.692 1.00 1.00 H new ATOM 0 HA LEU A 50 14.046 -18.935 -9.598 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.909 -17.927 -9.960 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.771 -17.340 -8.764 1.00 1.00 H new ATOM 0 HG LEU A 50 16.708 -20.240 -8.987 1.00 1.00 H new ATOM 0 HD11 LEU A 50 17.974 -19.735 -6.906 1.00 1.00 H new ATOM 0 HD12 LEU A 50 18.512 -18.699 -8.250 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.436 -18.041 -6.994 1.00 1.00 H new ATOM 0 HD21 LEU A 50 15.604 -20.494 -6.780 1.00 1.00 H new ATOM 0 HD22 LEU A 50 15.058 -18.802 -6.858 1.00 1.00 H new ATOM 0 HD23 LEU A 50 14.438 -19.993 -8.027 1.00 1.00 H new ATOM 737 N TRP A 51 15.066 -17.508 -12.350 1.00 1.00 N ATOM 738 CA TRP A 51 14.752 -16.467 -13.320 1.00 1.00 C ATOM 739 C TRP A 51 13.412 -16.749 -13.991 1.00 1.00 C ATOM 740 O TRP A 51 12.554 -15.870 -14.082 1.00 1.00 O ATOM 741 CB TRP A 51 15.850 -16.393 -14.383 1.00 1.00 C ATOM 742 CG TRP A 51 15.436 -15.442 -15.458 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.726 -14.120 -15.480 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.664 -15.712 -16.665 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.181 -13.562 -16.623 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.518 -14.503 -17.384 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.085 -16.877 -17.199 1.00 1.00 C ATOM 748 CZ2 TRP A 51 13.819 -14.451 -18.592 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.381 -16.829 -18.413 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.249 -15.618 -19.108 1.00 1.00 C ATOM 0 H TRP A 51 15.750 -18.195 -12.669 1.00 1.00 H new ATOM 0 HA TRP A 51 14.691 -15.514 -12.795 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.786 -16.064 -13.932 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.029 -17.381 -14.806 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.290 -13.588 -14.729 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.260 -12.576 -16.872 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.182 -17.815 -16.672 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.720 -13.516 -19.123 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 12.939 -17.729 -18.814 1.00 1.00 H new ATOM 0 HH2 TRP A 51 12.707 -15.587 -20.042 1.00 1.00 H new ATOM 761 N THR A 52 13.238 -17.981 -14.458 1.00 1.00 N ATOM 762 CA THR A 52 11.996 -18.368 -15.118 1.00 1.00 C ATOM 763 C THR A 52 10.821 -18.255 -14.153 1.00 1.00 C ATOM 764 O THR A 52 9.780 -17.691 -14.491 1.00 1.00 O ATOM 765 CB THR A 52 12.104 -19.808 -15.629 1.00 1.00 C ATOM 766 OG1 THR A 52 12.799 -19.817 -16.869 1.00 1.00 O ATOM 767 CG2 THR A 52 10.703 -20.390 -15.822 1.00 1.00 C ATOM 0 H THR A 52 13.935 -18.723 -14.393 1.00 1.00 H new ATOM 0 HA THR A 52 11.827 -17.696 -15.959 1.00 1.00 H new ATOM 0 HB THR A 52 12.648 -20.412 -14.903 1.00 1.00 H new ATOM 0 HG1 THR A 52 12.908 -18.897 -17.189 1.00 1.00 H new ATOM 0 HG21 THR A 52 10.782 -21.415 -16.186 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.172 -20.382 -14.870 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.156 -19.788 -16.548 1.00 1.00 H new ATOM 775 N VAL A 53 10.995 -18.795 -12.951 1.00 1.00 N ATOM 776 CA VAL A 53 9.942 -18.748 -11.943 1.00 1.00 C ATOM 777 C VAL A 53 9.562 -17.305 -11.634 1.00 1.00 C ATOM 778 O VAL A 53 8.391 -16.933 -11.707 1.00 1.00 O ATOM 779 CB VAL A 53 10.413 -19.440 -10.664 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.360 -19.264 -9.569 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.618 -20.931 -10.938 1.00 1.00 C ATOM 0 H VAL A 53 11.849 -19.267 -12.653 1.00 1.00 H new ATOM 0 HA VAL A 53 9.066 -19.266 -12.334 1.00 1.00 H new ATOM 0 HB VAL A 53 11.353 -18.996 -10.337 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.697 -19.758 -8.658 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.213 -18.202 -9.373 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.419 -19.707 -9.895 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.954 -21.426 -10.027 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.677 -21.373 -11.265 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.369 -21.058 -11.718 1.00 1.00 H new ATOM 791 N PHE A 54 10.556 -16.494 -11.290 1.00 1.00 N ATOM 792 CA PHE A 54 10.308 -15.093 -10.973 1.00 1.00 C ATOM 793 C PHE A 54 9.477 -14.435 -12.071 1.00 1.00 C ATOM 794 O PHE A 54 8.990 -13.317 -11.906 1.00 1.00 O ATOM 795 CB PHE A 54 11.636 -14.350 -10.822 1.00 1.00 C ATOM 796 CG PHE A 54 12.074 -14.387 -9.377 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.027 -15.590 -8.663 1.00 1.00 C ATOM 798 CD2 PHE A 54 12.528 -13.220 -8.753 1.00 1.00 C ATOM 799 CE1 PHE A 54 12.434 -15.625 -7.323 1.00 1.00 C ATOM 800 CE2 PHE A 54 12.935 -13.254 -7.414 1.00 1.00 C ATOM 801 CZ PHE A 54 12.887 -14.457 -6.700 1.00 1.00 C ATOM 0 H PHE A 54 11.533 -16.779 -11.224 1.00 1.00 H new ATOM 0 HA PHE A 54 9.755 -15.044 -10.035 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.395 -14.809 -11.455 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.527 -13.317 -11.153 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.677 -16.491 -9.145 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.564 -12.292 -9.305 1.00 1.00 H new ATOM 0 HE1 PHE A 54 12.398 -16.553 -6.771 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.286 -12.353 -6.932 1.00 1.00 H new ATOM 0 HZ PHE A 54 13.200 -14.484 -5.667 1.00 1.00 H new ATOM 811 N ARG A 55 9.325 -15.138 -13.191 1.00 1.00 N ATOM 812 CA ARG A 55 8.553 -14.615 -14.315 1.00 1.00 C ATOM 813 C ARG A 55 7.231 -15.363 -14.459 1.00 1.00 C ATOM 814 O ARG A 55 6.310 -14.887 -15.122 1.00 1.00 O ATOM 815 CB ARG A 55 9.361 -14.752 -15.608 1.00 1.00 C ATOM 816 CG ARG A 55 10.149 -13.465 -15.856 1.00 1.00 C ATOM 817 CD ARG A 55 11.301 -13.751 -16.822 1.00 1.00 C ATOM 818 NE ARG A 55 10.979 -14.894 -17.667 1.00 1.00 N ATOM 819 CZ ARG A 55 10.242 -14.753 -18.764 1.00 1.00 C ATOM 820 NH1 ARG A 55 9.794 -13.575 -19.102 1.00 1.00 N ATOM 821 NH2 ARG A 55 9.967 -15.793 -19.504 1.00 1.00 N ATOM 0 H ARG A 55 9.723 -16.065 -13.344 1.00 1.00 H new ATOM 0 HA ARG A 55 8.340 -13.563 -14.125 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.042 -15.600 -15.536 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.694 -14.950 -16.447 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.494 -12.699 -16.271 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.537 -13.077 -14.915 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.492 -12.874 -17.441 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.214 -13.950 -16.261 1.00 1.00 H new ATOM 0 HE ARG A 55 11.325 -15.819 -17.412 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.009 -12.762 -18.524 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.228 -13.467 -19.944 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.318 -16.714 -19.240 1.00 1.00 H new ATOM 0 HH22 ARG A 55 9.401 -15.685 -20.346 1.00 1.00 H new ATOM 835 N LYS A 56 7.143 -16.534 -13.836 1.00 1.00 N ATOM 836 CA LYS A 56 5.926 -17.335 -13.905 1.00 1.00 C ATOM 837 C LYS A 56 5.103 -17.169 -12.630 1.00 1.00 C ATOM 838 O LYS A 56 3.885 -17.348 -12.637 1.00 1.00 O ATOM 839 CB LYS A 56 6.284 -18.815 -14.132 1.00 1.00 C ATOM 840 CG LYS A 56 6.202 -19.607 -12.820 1.00 1.00 C ATOM 841 CD LYS A 56 6.824 -20.991 -13.024 1.00 1.00 C ATOM 842 CE LYS A 56 6.913 -21.715 -11.680 1.00 1.00 C ATOM 843 NZ LYS A 56 7.695 -22.973 -11.844 1.00 1.00 N ATOM 0 H LYS A 56 7.893 -16.947 -13.282 1.00 1.00 H new ATOM 0 HA LYS A 56 5.323 -16.988 -14.744 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.605 -19.249 -14.866 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.290 -18.891 -14.545 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.726 -19.074 -12.027 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.163 -19.705 -12.506 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.222 -21.572 -13.723 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.817 -20.894 -13.463 1.00 1.00 H new ATOM 0 HE2 LYS A 56 7.389 -21.072 -10.939 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.913 -21.941 -11.310 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 8.017 -23.306 -10.913 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.095 -23.700 -12.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 8.520 -22.792 -12.451 1.00 1.00 H new ATOM 857 N LYS A 57 5.781 -16.826 -11.540 1.00 1.00 N ATOM 858 CA LYS A 57 5.110 -16.636 -10.259 1.00 1.00 C ATOM 859 C LYS A 57 4.987 -15.150 -9.941 1.00 1.00 C ATOM 860 O LYS A 57 4.094 -14.733 -9.203 1.00 1.00 O ATOM 861 CB LYS A 57 5.899 -17.338 -9.151 1.00 1.00 C ATOM 862 CG LYS A 57 5.532 -16.735 -7.794 1.00 1.00 C ATOM 863 CD LYS A 57 5.920 -17.710 -6.682 1.00 1.00 C ATOM 864 CE LYS A 57 5.597 -17.088 -5.322 1.00 1.00 C ATOM 865 NZ LYS A 57 4.658 -17.977 -4.580 1.00 1.00 N ATOM 0 H LYS A 57 6.789 -16.674 -11.517 1.00 1.00 H new ATOM 0 HA LYS A 57 4.111 -17.067 -10.319 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.680 -18.406 -9.156 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.969 -17.231 -9.330 1.00 1.00 H new ATOM 0 HG2 LYS A 57 6.047 -15.784 -7.655 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.463 -16.527 -7.753 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.379 -18.649 -6.802 1.00 1.00 H new ATOM 0 HD3 LYS A 57 6.983 -17.944 -6.744 1.00 1.00 H new ATOM 0 HE2 LYS A 57 6.513 -16.948 -4.747 1.00 1.00 H new ATOM 0 HE3 LYS A 57 5.151 -16.102 -5.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 4.438 -17.555 -3.655 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.781 -18.089 -5.127 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 5.100 -18.908 -4.439 1.00 1.00 H new ATOM 879 N GLY A 58 5.890 -14.354 -10.505 1.00 1.00 N ATOM 880 CA GLY A 58 5.874 -12.915 -10.276 1.00 1.00 C ATOM 881 C GLY A 58 4.812 -12.242 -11.135 1.00 1.00 C ATOM 882 O GLY A 58 4.263 -11.204 -10.762 1.00 1.00 O ATOM 0 H GLY A 58 6.637 -14.679 -11.119 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.679 -12.712 -9.223 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.853 -12.495 -10.505 1.00 1.00 H new ATOM 886 N HIS A 59 4.525 -12.838 -12.287 1.00 1.00 N ATOM 887 CA HIS A 59 3.525 -12.287 -13.192 1.00 1.00 C ATOM 888 C HIS A 59 2.161 -12.227 -12.513 1.00 1.00 C ATOM 889 O HIS A 59 1.227 -11.613 -13.028 1.00 1.00 O ATOM 890 CB HIS A 59 3.432 -13.146 -14.455 1.00 1.00 C ATOM 891 CG HIS A 59 3.282 -12.255 -15.657 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.056 -11.739 -16.048 1.00 1.00 N ATOM 893 CD2 HIS A 59 4.196 -11.777 -16.564 1.00 1.00 C ATOM 894 CE1 HIS A 59 2.262 -10.990 -17.146 1.00 1.00 C ATOM 895 NE2 HIS A 59 3.549 -10.978 -17.503 1.00 1.00 N ATOM 0 H HIS A 59 4.968 -13.697 -12.614 1.00 1.00 H new ATOM 0 HA HIS A 59 3.827 -11.275 -13.463 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.325 -13.762 -14.555 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.582 -13.825 -14.384 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.255 -11.989 -16.551 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.482 -10.463 -17.675 1.00 1.00 H new ATOM 0 HE2 HIS A 59 3.968 -10.489 -18.294 1.00 1.00 H new