USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 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 452 THR OG1 : rot -170:sc= -1.99! USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.334 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.558 K(o=-0.89,f=2.1) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 158:sc= -0.541! USER MOD Single : A 444 LYS NZ :NH3+ 172:sc= 1.01 (180deg=0.682) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -6.43! C(o=-6.4!,f=-24!) USER MOD Single : A 455 SER OG : rot 48:sc= 0.0384 USER MOD Single : A 456 THR OG1 : rot -105:sc= 1.51 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.101 0.448 -0.499 1.00 15.00 N ATOM 72 CA GLU A 434 -8.623 0.074 -1.825 1.00 15.00 C ATOM 73 C GLU A 434 -7.183 -0.391 -1.790 1.00 15.00 C ATOM 74 O GLU A 434 -6.768 -1.212 -2.602 1.00 15.00 O ATOM 75 CB GLU A 434 -8.755 1.226 -2.826 1.00 15.00 C ATOM 76 CG GLU A 434 -8.243 2.572 -2.332 1.00 15.00 C ATOM 77 CD GLU A 434 -9.249 3.275 -1.443 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.120 3.984 -1.979 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.182 3.094 -0.212 1.00 15.00 O ATOM 0 HA GLU A 434 -9.255 -0.751 -2.153 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.215 0.961 -3.735 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.805 1.332 -3.098 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.314 2.426 -1.781 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.010 3.207 -3.187 1.00 15.00 H new ATOM 86 N TRP A 435 -6.431 0.113 -0.838 1.00 15.00 N ATOM 87 CA TRP A 435 -5.007 -0.136 -0.802 1.00 15.00 C ATOM 88 C TRP A 435 -4.709 -1.383 -0.012 1.00 15.00 C ATOM 89 O TRP A 435 -5.366 -1.663 0.993 1.00 15.00 O ATOM 90 CB TRP A 435 -4.287 1.053 -0.179 1.00 15.00 C ATOM 91 CG TRP A 435 -4.100 2.187 -1.132 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.998 3.164 -1.440 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.931 2.448 -1.909 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.453 4.024 -2.367 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.181 3.605 -2.666 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.693 1.813 -2.033 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.236 4.139 -3.538 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.759 2.345 -2.895 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.031 3.496 -3.637 1.00 15.00 C ATOM 0 H TRP A 435 -6.781 0.697 -0.079 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.654 -0.276 -1.824 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.853 1.401 0.685 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.313 0.729 0.188 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.989 3.251 -1.020 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.919 4.839 -2.766 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.472 0.922 -1.464 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.446 5.028 -4.115 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.202 1.863 -2.999 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.276 3.887 -4.303 1.00 15.00 H new ATOM 110 N THR A 436 -3.698 -2.120 -0.439 1.00 15.00 N ATOM 111 CA THR A 436 -3.349 -3.308 0.251 1.00 15.00 C ATOM 112 C THR A 436 -1.892 -3.240 0.672 1.00 15.00 C ATOM 113 O THR A 436 -1.075 -2.646 -0.016 1.00 15.00 O ATOM 114 CB THR A 436 -3.669 -4.614 -0.523 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.990 -5.038 -0.195 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.699 -5.739 -0.190 1.00 15.00 C ATOM 0 H THR A 436 -3.122 -1.904 -1.253 1.00 15.00 H new ATOM 0 HA THR A 436 -3.983 -3.359 1.136 1.00 15.00 H new ATOM 0 HB THR A 436 -3.576 -4.396 -1.587 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.199 -5.862 -0.682 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.967 -6.630 -0.758 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.685 -5.434 -0.450 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.750 -5.959 0.876 1.00 15.00 H new ATOM 124 N GLU A 437 -1.577 -3.780 1.823 1.00 15.00 N ATOM 125 CA GLU A 437 -0.194 -3.808 2.267 1.00 15.00 C ATOM 126 C GLU A 437 0.340 -5.239 2.322 1.00 15.00 C ATOM 127 O GLU A 437 -0.302 -6.144 2.859 1.00 15.00 O ATOM 128 CB GLU A 437 -0.022 -3.099 3.619 1.00 15.00 C ATOM 129 CG GLU A 437 -0.596 -3.832 4.819 1.00 15.00 C ATOM 130 CD GLU A 437 -2.112 -3.910 4.817 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.757 -2.983 5.349 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.663 -4.905 4.300 1.00 15.00 O ATOM 0 H GLU A 437 -2.246 -4.203 2.467 1.00 15.00 H new ATOM 0 HA GLU A 437 0.396 -3.260 1.533 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.042 -2.934 3.790 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.491 -2.117 3.557 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.189 -4.843 4.845 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.268 -3.332 5.730 1.00 15.00 H new ATOM 139 N TYR A 438 1.520 -5.432 1.753 1.00 15.00 N ATOM 140 CA TYR A 438 2.194 -6.726 1.775 1.00 15.00 C ATOM 141 C TYR A 438 3.600 -6.570 2.317 1.00 15.00 C ATOM 142 O TYR A 438 4.236 -5.527 2.130 1.00 15.00 O ATOM 143 CB TYR A 438 2.295 -7.340 0.378 1.00 15.00 C ATOM 144 CG TYR A 438 0.995 -7.850 -0.201 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.285 -8.868 0.424 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.495 -7.336 -1.389 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.886 -9.356 -0.119 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.680 -7.817 -1.936 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.365 -8.828 -1.296 1.00 15.00 C ATOM 150 OH TYR A 438 -2.534 -9.314 -1.836 1.00 15.00 O ATOM 0 H TYR A 438 2.037 -4.701 1.264 1.00 15.00 H new ATOM 0 HA TYR A 438 1.600 -7.382 2.412 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.707 -6.593 -0.300 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.006 -8.165 0.413 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.656 -9.284 1.349 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.033 -6.547 -1.895 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.425 -10.149 0.378 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.059 -7.403 -2.859 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.735 -8.834 -2.667 1.00 15.00 H new ATOM 160 N LYS A 439 4.095 -7.612 2.954 1.00 15.00 N ATOM 161 CA LYS A 439 5.466 -7.615 3.428 1.00 15.00 C ATOM 162 C LYS A 439 6.265 -8.748 2.845 1.00 15.00 C ATOM 163 O LYS A 439 5.756 -9.832 2.556 1.00 15.00 O ATOM 164 CB LYS A 439 5.583 -7.696 4.945 1.00 15.00 C ATOM 165 CG LYS A 439 5.523 -6.352 5.625 1.00 15.00 C ATOM 166 CD LYS A 439 4.130 -6.045 6.136 1.00 15.00 C ATOM 167 CE LYS A 439 4.114 -4.780 6.977 1.00 15.00 C ATOM 168 NZ LYS A 439 2.916 -4.707 7.852 1.00 15.00 N ATOM 0 H LYS A 439 3.572 -8.464 3.155 1.00 15.00 H new ATOM 0 HA LYS A 439 5.867 -6.658 3.093 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.781 -8.325 5.330 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.523 -8.184 5.204 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.228 -6.333 6.456 1.00 15.00 H new ATOM 0 HG3 LYS A 439 5.833 -5.576 4.925 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.448 -5.932 5.293 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.766 -6.883 6.730 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.014 -4.742 7.591 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.138 -3.909 6.322 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.945 -3.829 8.408 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.057 -4.717 7.266 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.906 -5.524 8.496 1.00 15.00 H new ATOM 182 N THR A 440 7.536 -8.471 2.718 1.00 15.00 N ATOM 183 CA THR A 440 8.524 -9.479 2.394 1.00 15.00 C ATOM 184 C THR A 440 9.106 -9.995 3.693 1.00 15.00 C ATOM 185 O THR A 440 9.091 -9.281 4.694 1.00 15.00 O ATOM 186 CB THR A 440 9.668 -8.940 1.525 1.00 15.00 C ATOM 187 OG1 THR A 440 10.382 -7.941 2.251 1.00 15.00 O ATOM 188 CG2 THR A 440 9.149 -8.357 0.222 1.00 15.00 C ATOM 0 H THR A 440 7.922 -7.535 2.836 1.00 15.00 H new ATOM 0 HA THR A 440 8.027 -10.263 1.822 1.00 15.00 H new ATOM 0 HB THR A 440 10.332 -9.769 1.279 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.282 -7.844 1.876 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.986 -7.985 -0.369 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.624 -9.130 -0.339 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.464 -7.537 0.438 1.00 15.00 H new ATOM 196 N ALA A 441 9.542 -11.241 3.711 1.00 15.00 N ATOM 197 CA ALA A 441 10.161 -11.818 4.901 1.00 15.00 C ATOM 198 C ALA A 441 11.291 -10.933 5.468 1.00 15.00 C ATOM 199 O ALA A 441 11.624 -11.036 6.651 1.00 15.00 O ATOM 200 CB ALA A 441 10.687 -13.210 4.593 1.00 15.00 C ATOM 0 H ALA A 441 9.481 -11.878 2.916 1.00 15.00 H new ATOM 0 HA ALA A 441 9.389 -11.880 5.668 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.147 -13.631 5.487 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.863 -13.848 4.274 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.429 -13.151 3.797 1.00 15.00 H new ATOM 206 N ASP A 442 11.879 -10.063 4.637 1.00 15.00 N ATOM 207 CA ASP A 442 12.934 -9.156 5.107 1.00 15.00 C ATOM 208 C ASP A 442 12.340 -7.855 5.660 1.00 15.00 C ATOM 209 O ASP A 442 13.063 -6.980 6.131 1.00 15.00 O ATOM 210 CB ASP A 442 13.955 -8.851 3.999 1.00 15.00 C ATOM 211 CG ASP A 442 13.419 -7.939 2.914 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.852 -8.450 1.930 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.578 -6.709 3.027 1.00 15.00 O ATOM 0 H ASP A 442 11.646 -9.968 3.648 1.00 15.00 H new ATOM 0 HA ASP A 442 13.459 -9.666 5.915 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.837 -8.391 4.446 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.279 -9.788 3.547 1.00 15.00 H new ATOM 218 N GLY A 443 11.018 -7.756 5.619 1.00 15.00 N ATOM 219 CA GLY A 443 10.319 -6.664 6.264 1.00 15.00 C ATOM 220 C GLY A 443 10.113 -5.476 5.356 1.00 15.00 C ATOM 221 O GLY A 443 10.061 -4.331 5.814 1.00 15.00 O ATOM 0 H GLY A 443 10.411 -8.423 5.143 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.350 -7.018 6.615 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.881 -6.349 7.143 1.00 15.00 H new ATOM 225 N LYS A 444 9.994 -5.746 4.068 1.00 15.00 N ATOM 226 CA LYS A 444 9.609 -4.723 3.115 1.00 15.00 C ATOM 227 C LYS A 444 8.128 -4.472 3.188 1.00 15.00 C ATOM 228 O LYS A 444 7.331 -5.358 2.895 1.00 15.00 O ATOM 229 CB LYS A 444 9.964 -5.133 1.694 1.00 15.00 C ATOM 230 CG LYS A 444 11.432 -5.039 1.427 1.00 15.00 C ATOM 231 CD LYS A 444 11.771 -5.312 -0.030 1.00 15.00 C ATOM 232 CE LYS A 444 13.262 -5.173 -0.291 1.00 15.00 C ATOM 233 NZ LYS A 444 14.058 -6.210 0.417 1.00 15.00 N ATOM 0 H LYS A 444 10.159 -6.666 3.659 1.00 15.00 H new ATOM 0 HA LYS A 444 10.155 -3.815 3.372 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.630 -6.156 1.519 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.427 -4.497 0.990 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.786 -4.045 1.700 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.961 -5.751 2.061 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.446 -6.317 -0.298 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.223 -4.619 -0.668 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.449 -5.243 -1.363 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.593 -4.184 0.026 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.049 -6.161 0.104 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.010 -6.044 1.443 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.673 -7.151 0.200 1.00 15.00 H new ATOM 247 N THR A 445 7.751 -3.277 3.586 1.00 15.00 N ATOM 248 CA THR A 445 6.360 -2.925 3.578 1.00 15.00 C ATOM 249 C THR A 445 6.062 -2.098 2.336 1.00 15.00 C ATOM 250 O THR A 445 6.184 -0.873 2.338 1.00 15.00 O ATOM 251 CB THR A 445 5.988 -2.129 4.841 1.00 15.00 C ATOM 252 OG1 THR A 445 6.496 -2.811 5.999 1.00 15.00 O ATOM 253 CG2 THR A 445 4.478 -1.963 4.960 1.00 15.00 C ATOM 0 H THR A 445 8.382 -2.546 3.914 1.00 15.00 H new ATOM 0 HA THR A 445 5.765 -3.838 3.567 1.00 15.00 H new ATOM 0 HB THR A 445 6.433 -1.136 4.770 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.262 -2.305 6.805 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.244 -1.397 5.862 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.101 -1.429 4.088 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.007 -2.945 5.016 1.00 15.00 H new ATOM 261 N TYR A 446 5.714 -2.788 1.267 1.00 15.00 N ATOM 262 CA TYR A 446 5.269 -2.131 0.049 1.00 15.00 C ATOM 263 C TYR A 446 3.761 -2.251 -0.088 1.00 15.00 C ATOM 264 O TYR A 446 3.166 -3.270 0.278 1.00 15.00 O ATOM 265 CB TYR A 446 5.966 -2.722 -1.179 1.00 15.00 C ATOM 266 CG TYR A 446 5.734 -4.201 -1.384 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.359 -5.138 -0.576 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.892 -4.655 -2.389 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.153 -6.487 -0.760 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.679 -6.005 -2.583 1.00 15.00 C ATOM 271 CZ TYR A 446 5.312 -6.918 -1.763 1.00 15.00 C ATOM 272 OH TYR A 446 5.103 -8.268 -1.950 1.00 15.00 O ATOM 0 H TYR A 446 5.730 -3.807 1.215 1.00 15.00 H new ATOM 0 HA TYR A 446 5.535 -1.076 0.112 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.625 -2.188 -2.066 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.038 -2.544 -1.092 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.019 -4.804 0.211 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.396 -3.941 -3.029 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.648 -7.204 -0.121 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.022 -6.345 -3.370 1.00 15.00 H new ATOM 0 HH TYR A 446 4.483 -8.403 -2.697 1.00 15.00 H new ATOM 282 N TYR A 447 3.146 -1.224 -0.639 1.00 15.00 N ATOM 283 CA TYR A 447 1.704 -1.181 -0.729 1.00 15.00 C ATOM 284 C TYR A 447 1.222 -1.540 -2.125 1.00 15.00 C ATOM 285 O TYR A 447 1.418 -0.794 -3.088 1.00 15.00 O ATOM 286 CB TYR A 447 1.183 0.187 -0.288 1.00 15.00 C ATOM 287 CG TYR A 447 1.580 0.501 1.137 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.991 -0.170 2.201 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.563 1.438 1.419 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.366 0.084 3.506 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.944 1.704 2.720 1.00 15.00 C ATOM 292 CZ TYR A 447 2.344 1.024 3.760 1.00 15.00 C ATOM 293 OH TYR A 447 2.729 1.280 5.059 1.00 15.00 O ATOM 0 H TYR A 447 3.622 -0.411 -1.030 1.00 15.00 H new ATOM 0 HA TYR A 447 1.298 -1.932 -0.051 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.573 0.957 -0.953 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.097 0.209 -0.377 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.225 -0.905 2.004 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.039 1.969 0.608 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.898 -0.449 4.321 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.708 2.440 2.922 1.00 15.00 H new ATOM 0 HH TYR A 447 3.428 1.967 5.064 1.00 15.00 H new ATOM 303 N TYR A 448 0.629 -2.716 -2.215 1.00 15.00 N ATOM 304 CA TYR A 448 0.012 -3.195 -3.431 1.00 15.00 C ATOM 305 C TYR A 448 -1.498 -3.021 -3.314 1.00 15.00 C ATOM 306 O TYR A 448 -2.138 -3.686 -2.527 1.00 15.00 O ATOM 307 CB TYR A 448 0.374 -4.669 -3.648 1.00 15.00 C ATOM 308 CG TYR A 448 -0.013 -5.229 -5.002 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.293 -5.714 -5.243 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.914 -5.285 -6.037 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.638 -6.235 -6.477 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.578 -5.804 -7.272 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.698 -6.277 -7.489 1.00 15.00 C ATOM 314 OH TYR A 448 -1.035 -6.800 -8.718 1.00 15.00 O ATOM 0 H TYR A 448 0.563 -3.370 -1.435 1.00 15.00 H new ATOM 0 HA TYR A 448 0.373 -2.626 -4.288 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.450 -4.787 -3.516 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.109 -5.264 -2.873 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.030 -5.684 -4.454 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.915 -4.916 -5.872 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.637 -6.607 -6.649 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.312 -5.839 -8.064 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.260 -6.754 -9.317 1.00 15.00 H new ATOM 324 N ASN A 449 -2.059 -2.109 -4.071 1.00 15.00 N ATOM 325 CA ASN A 449 -3.494 -1.818 -3.972 1.00 15.00 C ATOM 326 C ASN A 449 -4.276 -2.681 -4.908 1.00 15.00 C ATOM 327 O ASN A 449 -3.794 -3.050 -5.950 1.00 15.00 O ATOM 328 CB ASN A 449 -3.706 -0.330 -4.104 1.00 15.00 C ATOM 329 CG ASN A 449 -5.130 0.146 -4.435 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.913 -0.530 -5.093 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.444 1.370 -4.047 1.00 15.00 N ATOM 0 H ASN A 449 -1.559 -1.551 -4.763 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.888 -2.082 -2.991 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.401 0.140 -3.169 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.036 0.040 -4.880 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.351 1.767 -4.295 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.780 1.918 -3.500 1.00 15.00 H new ATOM 338 N ASN A 450 -5.484 -3.019 -4.496 1.00 15.00 N ATOM 339 CA ASN A 450 -6.182 -4.151 -5.061 1.00 15.00 C ATOM 340 C ASN A 450 -7.383 -3.753 -5.918 1.00 15.00 C ATOM 341 O ASN A 450 -8.060 -4.616 -6.474 1.00 15.00 O ATOM 342 CB ASN A 450 -6.590 -5.088 -3.923 1.00 15.00 C ATOM 343 CG ASN A 450 -7.399 -4.388 -2.824 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.613 -4.247 -2.954 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.770 -3.973 -1.709 1.00 15.00 N ATOM 0 H ASN A 450 -6.000 -2.522 -3.770 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.505 -4.664 -5.744 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.179 -5.910 -4.331 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.694 -5.526 -3.483 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.301 -3.534 -0.957 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.762 -4.097 -1.616 1.00 15.00 H new ATOM 352 N ARG A 451 -7.642 -2.457 -6.052 1.00 15.00 N ATOM 353 CA ARG A 451 -8.673 -2.000 -6.985 1.00 15.00 C ATOM 354 C ARG A 451 -8.041 -1.629 -8.317 1.00 15.00 C ATOM 355 O ARG A 451 -8.661 -1.740 -9.376 1.00 15.00 O ATOM 356 CB ARG A 451 -9.447 -0.787 -6.452 1.00 15.00 C ATOM 357 CG ARG A 451 -8.610 0.476 -6.337 1.00 15.00 C ATOM 358 CD ARG A 451 -9.476 1.712 -6.170 1.00 15.00 C ATOM 359 NE ARG A 451 -8.753 2.929 -6.547 1.00 15.00 N ATOM 360 CZ ARG A 451 -9.066 4.154 -6.119 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.037 4.331 -5.230 1.00 15.00 N ATOM 362 NH2 ARG A 451 -8.394 5.202 -6.579 1.00 15.00 N ATOM 0 H ARG A 451 -7.165 -1.715 -5.539 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.375 -2.824 -7.109 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.294 -0.591 -7.110 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.855 -1.031 -5.471 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -7.934 0.388 -5.487 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -7.990 0.584 -7.227 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.372 1.615 -6.783 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.805 1.789 -5.134 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.958 2.834 -7.178 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.550 3.527 -4.869 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.269 5.271 -4.909 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.643 5.069 -7.256 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.629 6.140 -6.256 1.00 15.00 H new ATOM 376 N THR A 452 -6.806 -1.167 -8.244 1.00 15.00 N ATOM 377 CA THR A 452 -6.111 -0.644 -9.404 1.00 15.00 C ATOM 378 C THR A 452 -4.727 -1.286 -9.528 1.00 15.00 C ATOM 379 O THR A 452 -4.025 -1.103 -10.521 1.00 15.00 O ATOM 380 CB THR A 452 -5.986 0.886 -9.277 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.266 1.456 -8.968 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.464 1.515 -10.545 1.00 15.00 C ATOM 0 H THR A 452 -6.260 -1.144 -7.383 1.00 15.00 H new ATOM 0 HA THR A 452 -6.679 -0.883 -10.303 1.00 15.00 H new ATOM 0 HB THR A 452 -5.276 1.089 -8.476 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.216 2.432 -9.044 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.391 2.594 -10.412 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.478 1.110 -10.773 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.145 1.296 -11.367 1.00 15.00 H new ATOM 390 N LEU A 453 -4.364 -2.046 -8.492 1.00 15.00 N ATOM 391 CA LEU A 453 -3.115 -2.807 -8.432 1.00 15.00 C ATOM 392 C LEU A 453 -1.882 -1.950 -8.666 1.00 15.00 C ATOM 393 O LEU A 453 -1.435 -1.720 -9.788 1.00 15.00 O ATOM 394 CB LEU A 453 -3.134 -4.105 -9.260 1.00 15.00 C ATOM 395 CG LEU A 453 -3.654 -4.021 -10.699 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.899 -4.995 -11.587 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.144 -4.332 -10.746 1.00 15.00 C ATOM 0 H LEU A 453 -4.940 -2.151 -7.657 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.039 -3.146 -7.399 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.118 -4.498 -9.292 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.741 -4.836 -8.725 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.494 -3.006 -11.064 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.277 -4.926 -12.607 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.837 -4.749 -11.577 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.040 -6.010 -11.216 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.497 -4.268 -11.775 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.318 -5.338 -10.365 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.685 -3.613 -10.131 1.00 15.00 H new ATOM 409 N TYR A 454 -1.371 -1.464 -7.545 1.00 15.00 N ATOM 410 CA TYR A 454 -0.188 -0.609 -7.494 1.00 15.00 C ATOM 411 C TYR A 454 0.921 -1.369 -6.806 1.00 15.00 C ATOM 412 O TYR A 454 0.645 -2.165 -5.919 1.00 15.00 O ATOM 413 CB TYR A 454 -0.455 0.632 -6.634 1.00 15.00 C ATOM 414 CG TYR A 454 -1.692 1.404 -6.961 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.878 0.892 -6.572 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.674 2.649 -7.575 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.047 1.540 -6.759 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.857 3.345 -7.775 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.051 2.782 -7.358 1.00 15.00 C ATOM 420 OH TYR A 454 -5.237 3.455 -7.537 1.00 15.00 O ATOM 0 H TYR A 454 -1.772 -1.655 -6.627 1.00 15.00 H new ATOM 0 HA TYR A 454 0.071 -0.319 -8.512 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.510 0.321 -5.591 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.401 1.301 -6.722 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.893 -0.075 -6.092 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.736 3.077 -7.898 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -4.975 1.088 -6.441 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.847 4.315 -8.250 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.062 4.315 -7.973 1.00 15.00 H new ATOM 430 N SER A 455 2.155 -1.102 -7.168 1.00 15.00 N ATOM 431 CA SER A 455 3.277 -1.572 -6.384 1.00 15.00 C ATOM 432 C SER A 455 4.172 -0.399 -6.028 1.00 15.00 C ATOM 433 O SER A 455 4.973 0.064 -6.842 1.00 15.00 O ATOM 434 CB SER A 455 4.063 -2.658 -7.115 1.00 15.00 C ATOM 435 OG SER A 455 4.243 -2.328 -8.481 1.00 15.00 O ATOM 0 H SER A 455 2.408 -0.564 -7.997 1.00 15.00 H new ATOM 0 HA SER A 455 2.894 -2.022 -5.468 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.035 -2.790 -6.639 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.536 -3.609 -7.034 1.00 15.00 H new ATOM 0 HG SER A 455 4.559 -1.403 -8.555 1.00 15.00 H new ATOM 441 N THR A 456 3.985 0.122 -4.832 1.00 15.00 N ATOM 442 CA THR A 456 4.764 1.252 -4.382 1.00 15.00 C ATOM 443 C THR A 456 5.418 0.966 -3.038 1.00 15.00 C ATOM 444 O THR A 456 4.755 0.588 -2.071 1.00 15.00 O ATOM 445 CB THR A 456 3.910 2.540 -4.295 1.00 15.00 C ATOM 446 OG1 THR A 456 4.688 3.608 -3.743 1.00 15.00 O ATOM 447 CG2 THR A 456 2.657 2.329 -3.453 1.00 15.00 C ATOM 0 H THR A 456 3.301 -0.220 -4.157 1.00 15.00 H new ATOM 0 HA THR A 456 5.546 1.415 -5.124 1.00 15.00 H new ATOM 0 HB THR A 456 3.597 2.798 -5.307 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.407 3.774 -2.819 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.084 3.255 -3.415 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.047 1.543 -3.898 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.943 2.038 -2.442 1.00 15.00 H new ATOM 455 N TRP A 457 6.732 1.111 -3.006 1.00 15.00 N ATOM 456 CA TRP A 457 7.489 1.008 -1.764 1.00 15.00 C ATOM 457 C TRP A 457 7.335 2.293 -0.951 1.00 15.00 C ATOM 458 O TRP A 457 7.789 2.379 0.192 1.00 15.00 O ATOM 459 CB TRP A 457 8.969 0.754 -2.067 1.00 15.00 C ATOM 460 CG TRP A 457 9.190 -0.309 -3.102 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.329 -0.121 -4.446 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.288 -1.721 -2.884 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.507 -1.327 -5.077 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.489 -2.325 -4.141 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.227 -2.533 -1.752 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.629 -3.704 -4.291 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.364 -3.898 -1.902 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.564 -4.473 -3.163 1.00 15.00 C ATOM 0 H TRP A 457 7.302 1.302 -3.830 1.00 15.00 H new ATOM 0 HA TRP A 457 7.101 0.171 -1.183 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.428 1.683 -2.407 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.477 0.466 -1.146 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.303 0.838 -4.942 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.632 -1.458 -6.081 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.075 -2.101 -0.774 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.783 -4.148 -5.263 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.316 -4.534 -1.031 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.669 -5.545 -3.246 1.00 15.00 H new ATOM 479 N GLU A 458 6.695 3.286 -1.557 1.00 15.00 N ATOM 480 CA GLU A 458 6.487 4.584 -0.928 1.00 15.00 C ATOM 481 C GLU A 458 5.040 4.681 -0.441 1.00 15.00 C ATOM 482 O GLU A 458 4.120 4.238 -1.131 1.00 15.00 O ATOM 483 CB GLU A 458 6.802 5.690 -1.945 1.00 15.00 C ATOM 484 CG GLU A 458 7.437 6.936 -1.342 1.00 15.00 C ATOM 485 CD GLU A 458 6.486 7.731 -0.479 1.00 15.00 C ATOM 486 OE1 GLU A 458 5.712 8.538 -1.038 1.00 15.00 O ATOM 487 OE2 GLU A 458 6.514 7.565 0.760 1.00 15.00 O ATOM 0 H GLU A 458 6.306 3.214 -2.497 1.00 15.00 H new ATOM 0 HA GLU A 458 7.149 4.702 -0.070 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.471 5.288 -2.706 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.880 5.975 -2.451 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.301 6.643 -0.745 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.807 7.573 -2.146 1.00 15.00 H new ATOM 494 N LYS A 459 4.841 5.277 0.726 1.00 15.00 N ATOM 495 CA LYS A 459 3.531 5.301 1.365 1.00 15.00 C ATOM 496 C LYS A 459 2.591 6.307 0.692 1.00 15.00 C ATOM 497 O LYS A 459 2.904 7.495 0.593 1.00 15.00 O ATOM 498 CB LYS A 459 3.678 5.638 2.851 1.00 15.00 C ATOM 499 CG LYS A 459 2.368 5.585 3.623 1.00 15.00 C ATOM 500 CD LYS A 459 2.543 6.033 5.064 1.00 15.00 C ATOM 501 CE LYS A 459 3.075 7.455 5.139 1.00 15.00 C ATOM 502 NZ LYS A 459 3.154 7.954 6.537 1.00 15.00 N ATOM 0 H LYS A 459 5.574 5.753 1.253 1.00 15.00 H new ATOM 0 HA LYS A 459 3.091 4.309 1.258 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.385 4.943 3.304 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.106 6.636 2.948 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.631 6.220 3.132 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.976 4.568 3.604 1.00 15.00 H new ATOM 0 HD2 LYS A 459 1.587 5.972 5.585 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.229 5.358 5.576 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.065 7.495 4.685 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.430 8.113 4.556 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.522 8.927 6.538 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.206 7.942 6.964 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.790 7.343 7.088 1.00 15.00 H new ATOM 516 N PRO A 460 1.425 5.834 0.229 1.00 15.00 N ATOM 517 CA PRO A 460 0.400 6.681 -0.403 1.00 15.00 C ATOM 518 C PRO A 460 -0.100 7.796 0.520 1.00 15.00 C ATOM 519 O PRO A 460 -0.041 7.681 1.746 1.00 15.00 O ATOM 520 CB PRO A 460 -0.737 5.702 -0.711 1.00 15.00 C ATOM 521 CG PRO A 460 -0.473 4.508 0.141 1.00 15.00 C ATOM 522 CD PRO A 460 1.015 4.425 0.274 1.00 15.00 C ATOM 0 HA PRO A 460 0.793 7.195 -1.280 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.707 6.142 -0.481 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -0.750 5.435 -1.768 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.948 4.611 1.117 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.876 3.604 -0.316 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.312 3.947 1.208 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.462 3.848 -0.535 1.00 15.00 H new