USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 12 GLN : amide:sc= -0.0471 K(o=-0.047,f=-2.4!) USER MOD Single : A 15 MET CE :methyl -163:sc=-0.00585 (180deg=-0.501) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.147) USER MOD Single : A 24 GLN : amide:sc= 0.863 X(o=0.86,f=0.48) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 31 SER OG : rot -43:sc= 0.775 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4! C(o=-4!,f=-4.8!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 92:sc= 0.143 USER MOD Single : A 44 CYS SG : rot 60:sc= -0.857 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -123:sc= 0 (180deg=-0.00839) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.606 20.500 22.739 1.00 0.00 N ATOM 158 CA PHE A 11 -9.747 21.540 22.104 1.00 0.00 C ATOM 159 C PHE A 11 -10.459 22.893 22.113 1.00 0.00 C ATOM 160 O PHE A 11 -9.860 23.920 21.866 1.00 0.00 O ATOM 161 CB PHE A 11 -9.543 21.068 20.666 1.00 0.00 C ATOM 162 CG PHE A 11 -8.547 19.932 20.637 1.00 0.00 C ATOM 163 CD1 PHE A 11 -7.181 20.206 20.494 1.00 0.00 C ATOM 164 CD2 PHE A 11 -8.988 18.606 20.742 1.00 0.00 C ATOM 165 CE1 PHE A 11 -6.257 19.155 20.458 1.00 0.00 C ATOM 166 CE2 PHE A 11 -8.063 17.558 20.705 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.698 17.833 20.563 1.00 0.00 C ATOM 0 HA PHE A 11 -8.803 21.667 22.634 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.493 20.742 20.242 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.186 21.893 20.050 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.841 21.228 20.412 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.041 18.394 20.851 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.203 19.366 20.349 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.402 16.536 20.786 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.985 17.023 20.535 1.00 0.00 H new ATOM 177 N GLN A 12 -11.734 22.907 22.390 1.00 0.00 N ATOM 178 CA GLN A 12 -12.472 24.202 22.409 1.00 0.00 C ATOM 179 C GLN A 12 -11.661 25.249 23.172 1.00 0.00 C ATOM 180 O GLN A 12 -11.527 26.377 22.744 1.00 0.00 O ATOM 181 CB GLN A 12 -13.786 23.910 23.132 1.00 0.00 C ATOM 182 CG GLN A 12 -14.565 25.216 23.309 1.00 0.00 C ATOM 183 CD GLN A 12 -15.648 25.027 24.371 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.651 24.041 25.082 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.574 25.936 24.511 1.00 0.00 N ATOM 0 H GLN A 12 -12.295 22.082 22.603 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.645 24.594 21.407 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.378 23.194 22.561 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.587 23.457 24.103 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.888 26.018 23.604 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.017 25.513 22.363 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.571 26.763 23.914 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.301 25.819 25.217 1.00 0.00 H new ATOM 194 N ALA A 13 -11.115 24.883 24.297 1.00 0.00 N ATOM 195 CA ALA A 13 -10.309 25.859 25.082 1.00 0.00 C ATOM 196 C ALA A 13 -9.160 26.393 24.226 1.00 0.00 C ATOM 197 O ALA A 13 -8.573 27.415 24.525 1.00 0.00 O ATOM 198 CB ALA A 13 -9.769 25.062 26.269 1.00 0.00 C ATOM 0 H ALA A 13 -11.191 23.952 24.707 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.895 26.720 25.405 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.162 25.713 26.898 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.602 24.668 26.851 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.158 24.236 25.905 1.00 0.00 H new ATOM 204 N PHE A 14 -8.831 25.707 23.164 1.00 0.00 N ATOM 205 CA PHE A 14 -7.719 26.174 22.294 1.00 0.00 C ATOM 206 C PHE A 14 -8.267 26.935 21.083 1.00 0.00 C ATOM 207 O PHE A 14 -7.605 27.065 20.073 1.00 0.00 O ATOM 208 CB PHE A 14 -7.020 24.894 21.849 1.00 0.00 C ATOM 209 CG PHE A 14 -6.717 24.040 23.055 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.422 24.641 24.285 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.731 22.646 22.943 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.142 23.846 25.403 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.451 21.850 24.059 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.156 22.450 25.289 1.00 0.00 C ATOM 0 H PHE A 14 -9.285 24.845 22.864 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.046 26.857 22.812 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.653 24.345 21.151 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.098 25.136 21.320 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.410 25.717 24.371 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.958 22.183 21.994 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.915 24.309 26.352 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.462 20.774 23.972 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.939 21.836 26.151 1.00 0.00 H new ATOM 224 N MET A 15 -9.467 27.436 21.172 1.00 0.00 N ATOM 225 CA MET A 15 -10.045 28.183 20.023 1.00 0.00 C ATOM 226 C MET A 15 -9.825 29.690 20.203 1.00 0.00 C ATOM 227 O MET A 15 -10.499 30.342 20.974 1.00 0.00 O ATOM 228 CB MET A 15 -11.536 27.842 20.044 1.00 0.00 C ATOM 229 CG MET A 15 -12.196 28.455 21.281 1.00 0.00 C ATOM 230 SD MET A 15 -13.735 27.573 21.642 1.00 0.00 S ATOM 231 CE MET A 15 -14.623 28.045 20.138 1.00 0.00 C ATOM 0 H MET A 15 -10.071 27.360 21.990 1.00 0.00 H new ATOM 0 HA MET A 15 -9.580 27.913 19.075 1.00 0.00 H new ATOM 0 HB2 MET A 15 -12.016 28.219 19.141 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.670 26.760 20.049 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.521 28.395 22.134 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.401 29.512 21.111 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.690 27.869 20.275 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.453 29.102 19.932 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.262 27.449 19.300 1.00 0.00 H new ATOM 241 N LYS A 16 -8.880 30.248 19.495 1.00 0.00 N ATOM 242 CA LYS A 16 -8.618 31.709 19.626 1.00 0.00 C ATOM 243 C LYS A 16 -9.580 32.498 18.734 1.00 0.00 C ATOM 244 O LYS A 16 -9.336 32.689 17.559 1.00 0.00 O ATOM 245 CB LYS A 16 -7.174 31.897 19.159 1.00 0.00 C ATOM 246 CG LYS A 16 -6.688 33.295 19.548 1.00 0.00 C ATOM 247 CD LYS A 16 -6.025 33.958 18.340 1.00 0.00 C ATOM 248 CE LYS A 16 -5.491 35.335 18.741 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.547 35.710 17.650 1.00 0.00 N ATOM 0 H LYS A 16 -8.280 29.756 18.833 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.764 32.066 20.645 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.533 31.139 19.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.110 31.766 18.079 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.526 33.900 19.894 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.980 33.229 20.374 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.211 33.334 17.971 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.744 34.058 17.527 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.299 36.061 18.832 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.986 35.298 19.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.137 36.645 17.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.786 35.004 17.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.058 35.744 16.745 1.00 0.00 H new ATOM 263 N ASN A 17 -10.672 32.954 19.283 1.00 0.00 N ATOM 264 CA ASN A 17 -11.651 33.728 18.467 1.00 0.00 C ATOM 265 C ASN A 17 -12.115 32.896 17.269 1.00 0.00 C ATOM 266 O ASN A 17 -12.023 33.318 16.133 1.00 0.00 O ATOM 267 CB ASN A 17 -10.885 34.965 17.994 1.00 0.00 C ATOM 268 CG ASN A 17 -10.366 35.738 19.209 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.136 36.179 20.038 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.082 35.921 19.348 1.00 0.00 N ATOM 0 H ASN A 17 -10.929 32.824 20.261 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.542 33.993 19.035 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.053 34.669 17.355 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.536 35.602 17.395 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.724 36.435 20.153 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.436 35.550 18.651 1.00 0.00 H new ATOM 277 N GLY A 18 -12.612 31.715 17.515 1.00 0.00 N ATOM 278 CA GLY A 18 -13.082 30.855 16.393 1.00 0.00 C ATOM 279 C GLY A 18 -11.877 30.216 15.696 1.00 0.00 C ATOM 280 O GLY A 18 -12.023 29.437 14.775 1.00 0.00 O ATOM 0 H GLY A 18 -12.713 31.308 18.445 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.750 30.080 16.770 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -13.654 31.450 15.681 1.00 0.00 H new ATOM 284 N LYS A 19 -10.687 30.539 16.126 1.00 0.00 N ATOM 285 CA LYS A 19 -9.479 29.947 15.485 1.00 0.00 C ATOM 286 C LYS A 19 -8.868 28.879 16.395 1.00 0.00 C ATOM 287 O LYS A 19 -8.248 29.182 17.395 1.00 0.00 O ATOM 288 CB LYS A 19 -8.509 31.115 15.307 1.00 0.00 C ATOM 289 CG LYS A 19 -7.502 30.777 14.206 1.00 0.00 C ATOM 290 CD LYS A 19 -6.537 29.702 14.711 1.00 0.00 C ATOM 291 CE LYS A 19 -5.446 29.465 13.666 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.329 28.828 14.420 1.00 0.00 N ATOM 0 H LYS A 19 -10.500 31.186 16.892 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.712 29.463 14.537 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.057 32.021 15.048 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.987 31.315 16.243 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.024 30.424 13.317 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.949 31.671 13.917 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.090 30.014 15.655 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.077 28.775 14.905 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.801 28.819 12.863 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.129 30.401 13.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.808 28.184 13.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.684 29.564 14.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.714 28.291 15.223 1.00 0.00 H new ATOM 306 N LEU A 20 -9.037 27.632 16.055 1.00 0.00 N ATOM 307 CA LEU A 20 -8.465 26.545 16.900 1.00 0.00 C ATOM 308 C LEU A 20 -7.009 26.284 16.509 1.00 0.00 C ATOM 309 O LEU A 20 -6.717 25.879 15.401 1.00 0.00 O ATOM 310 CB LEU A 20 -9.334 25.320 16.604 1.00 0.00 C ATOM 311 CG LEU A 20 -8.607 24.047 17.050 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.513 24.019 18.576 1.00 0.00 C ATOM 313 CD2 LEU A 20 -9.385 22.821 16.566 1.00 0.00 C ATOM 0 H LEU A 20 -9.546 27.318 15.229 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.465 26.797 17.960 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.288 25.406 17.124 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.555 25.269 15.538 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.604 24.035 16.625 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.996 23.113 18.892 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.960 24.892 18.923 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.516 24.032 19.003 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.869 21.914 16.882 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.388 22.835 16.992 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.453 22.839 15.478 1.00 0.00 H new ATOM 325 N PHE A 21 -6.093 26.498 17.413 1.00 0.00 N ATOM 326 CA PHE A 21 -4.659 26.244 17.086 1.00 0.00 C ATOM 327 C PHE A 21 -4.264 24.844 17.560 1.00 0.00 C ATOM 328 O PHE A 21 -3.774 24.658 18.655 1.00 0.00 O ATOM 329 CB PHE A 21 -3.844 27.328 17.810 1.00 0.00 C ATOM 330 CG PHE A 21 -4.370 27.557 19.209 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.895 26.783 20.275 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.328 28.554 19.441 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.378 27.004 21.571 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.811 28.773 20.736 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.335 27.999 21.802 1.00 0.00 C ATOM 0 H PHE A 21 -6.272 26.836 18.359 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.474 26.287 16.013 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.796 27.031 17.856 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.887 28.259 17.245 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.156 26.016 20.098 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.693 29.153 18.620 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.012 26.406 22.393 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.551 29.539 20.914 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.706 28.170 22.802 1.00 0.00 H new ATOM 345 N CYS A 22 -4.486 23.858 16.737 1.00 0.00 N ATOM 346 CA CYS A 22 -4.139 22.460 17.123 1.00 0.00 C ATOM 347 C CYS A 22 -2.656 22.322 17.520 1.00 0.00 C ATOM 348 O CYS A 22 -2.356 21.651 18.487 1.00 0.00 O ATOM 349 CB CYS A 22 -4.461 21.607 15.893 1.00 0.00 C ATOM 350 SG CYS A 22 -3.885 19.913 16.162 1.00 0.00 S ATOM 0 H CYS A 22 -4.895 23.960 15.808 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.704 22.143 17.999 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.535 21.611 15.706 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.982 22.029 15.010 1.00 0.00 H new ATOM 355 N PRO A 23 -1.759 22.942 16.778 1.00 0.00 N ATOM 356 CA PRO A 23 -0.318 22.835 17.112 1.00 0.00 C ATOM 357 C PRO A 23 -0.034 23.431 18.495 1.00 0.00 C ATOM 358 O PRO A 23 0.395 24.561 18.620 1.00 0.00 O ATOM 359 CB PRO A 23 0.353 23.652 16.007 1.00 0.00 C ATOM 360 CG PRO A 23 -0.737 24.200 15.066 1.00 0.00 C ATOM 361 CD PRO A 23 -2.111 23.767 15.592 1.00 0.00 C ATOM 0 HA PRO A 23 0.041 21.807 17.159 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.927 24.472 16.439 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.055 23.031 15.451 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.679 25.287 15.014 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.585 23.824 14.054 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.730 24.623 15.863 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.667 23.194 14.850 1.00 0.00 H new ATOM 369 N GLN A 24 -0.267 22.674 19.534 1.00 0.00 N ATOM 370 CA GLN A 24 -0.007 23.188 20.911 1.00 0.00 C ATOM 371 C GLN A 24 1.109 22.369 21.568 1.00 0.00 C ATOM 372 O GLN A 24 2.278 22.676 21.434 1.00 0.00 O ATOM 373 CB GLN A 24 -1.329 23.000 21.658 1.00 0.00 C ATOM 374 CG GLN A 24 -1.129 23.301 23.146 1.00 0.00 C ATOM 375 CD GLN A 24 -2.484 23.289 23.855 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.968 24.318 24.283 1.00 0.00 O ATOM 377 NE2 GLN A 24 -3.121 22.160 24.000 1.00 0.00 N ATOM 0 H GLN A 24 -0.627 21.721 19.489 1.00 0.00 H new ATOM 0 HA GLN A 24 0.315 24.229 20.917 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.090 23.661 21.243 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.689 21.979 21.529 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.466 22.559 23.592 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.650 24.272 23.270 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.715 21.296 23.641 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.025 22.141 24.472 1.00 0.00 H new ATOM 386 N ASP A 25 0.760 21.326 22.271 1.00 0.00 N ATOM 387 CA ASP A 25 1.799 20.484 22.928 1.00 0.00 C ATOM 388 C ASP A 25 1.487 19.005 22.693 1.00 0.00 C ATOM 389 O ASP A 25 1.152 18.280 23.604 1.00 0.00 O ATOM 390 CB ASP A 25 1.704 20.824 24.416 1.00 0.00 C ATOM 391 CG ASP A 25 2.859 20.158 25.167 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.781 19.700 24.512 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.801 20.117 26.385 1.00 0.00 O ATOM 0 H ASP A 25 -0.202 21.020 22.419 1.00 0.00 H new ATOM 0 HA ASP A 25 2.799 20.670 22.535 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.740 21.904 24.556 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.750 20.482 24.818 1.00 0.00 H new ATOM 398 N LYS A 26 1.591 18.556 21.471 1.00 0.00 N ATOM 399 CA LYS A 26 1.289 17.124 21.165 1.00 0.00 C ATOM 400 C LYS A 26 2.092 16.177 22.070 1.00 0.00 C ATOM 401 O LYS A 26 1.810 14.997 22.137 1.00 0.00 O ATOM 402 CB LYS A 26 1.695 16.943 19.703 1.00 0.00 C ATOM 403 CG LYS A 26 0.615 17.542 18.800 1.00 0.00 C ATOM 404 CD LYS A 26 0.885 17.143 17.348 1.00 0.00 C ATOM 405 CE LYS A 26 0.082 18.048 16.411 1.00 0.00 C ATOM 406 NZ LYS A 26 0.306 17.485 15.050 1.00 0.00 N ATOM 0 H LYS A 26 1.873 19.119 20.668 1.00 0.00 H new ATOM 0 HA LYS A 26 0.239 16.888 21.338 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.652 17.430 19.517 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.827 15.885 19.479 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.369 17.189 19.108 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.608 18.628 18.895 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.949 17.228 17.129 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.609 16.101 17.189 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.977 18.045 16.670 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.423 19.082 16.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.213 18.052 14.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.322 17.507 14.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.034 16.503 15.020 1.00 0.00 H new ATOM 420 N LYS A 27 3.086 16.674 22.758 1.00 0.00 N ATOM 421 CA LYS A 27 3.895 15.794 23.650 1.00 0.00 C ATOM 422 C LYS A 27 2.994 14.792 24.382 1.00 0.00 C ATOM 423 O LYS A 27 3.420 13.711 24.738 1.00 0.00 O ATOM 424 CB LYS A 27 4.555 16.748 24.643 1.00 0.00 C ATOM 425 CG LYS A 27 5.568 17.629 23.909 1.00 0.00 C ATOM 426 CD LYS A 27 6.713 16.759 23.385 1.00 0.00 C ATOM 427 CE LYS A 27 7.803 17.654 22.789 1.00 0.00 C ATOM 428 NZ LYS A 27 8.678 16.726 22.017 1.00 0.00 N ATOM 0 H LYS A 27 3.372 17.653 22.740 1.00 0.00 H new ATOM 0 HA LYS A 27 4.626 15.206 23.095 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.799 17.368 25.125 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.053 16.183 25.431 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.083 18.148 23.082 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.956 18.394 24.582 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.125 16.156 24.194 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.342 16.067 22.629 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.375 18.422 22.145 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.363 18.168 23.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.452 17.264 21.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.075 16.010 22.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.118 16.256 21.277 1.00 0.00 H new ATOM 442 N PHE A 28 1.753 15.135 24.603 1.00 0.00 N ATOM 443 CA PHE A 28 0.837 14.190 25.305 1.00 0.00 C ATOM 444 C PHE A 28 0.857 12.831 24.598 1.00 0.00 C ATOM 445 O PHE A 28 0.494 11.819 25.164 1.00 0.00 O ATOM 446 CB PHE A 28 -0.550 14.826 25.206 1.00 0.00 C ATOM 447 CG PHE A 28 -0.509 16.227 25.775 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.205 16.427 27.127 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.778 17.323 24.949 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.171 17.726 27.650 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.742 18.621 25.471 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.439 18.823 26.821 1.00 0.00 C ATOM 0 H PHE A 28 1.335 16.024 24.329 1.00 0.00 H new ATOM 0 HA PHE A 28 1.128 14.021 26.342 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.874 14.855 24.166 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.277 14.223 25.750 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.003 15.581 27.766 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.014 17.167 23.907 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.062 17.882 28.693 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.948 19.466 24.831 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.412 19.824 27.224 1.00 0.00 H new ATOM 462 N PHE A 29 1.284 12.805 23.363 1.00 0.00 N ATOM 463 CA PHE A 29 1.336 11.516 22.612 1.00 0.00 C ATOM 464 C PHE A 29 2.000 10.431 23.464 1.00 0.00 C ATOM 465 O PHE A 29 1.806 9.251 23.246 1.00 0.00 O ATOM 466 CB PHE A 29 2.181 11.820 21.375 1.00 0.00 C ATOM 467 CG PHE A 29 2.246 10.600 20.488 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.937 9.458 20.915 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.616 10.609 19.237 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.998 8.327 20.091 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.676 9.478 18.415 1.00 0.00 C ATOM 472 CZ PHE A 29 2.368 8.338 18.841 1.00 0.00 C ATOM 0 H PHE A 29 1.600 13.622 22.841 1.00 0.00 H new ATOM 0 HA PHE A 29 0.344 11.147 22.351 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.751 12.658 20.826 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.186 12.118 21.674 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.423 9.450 21.880 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.084 11.489 18.907 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.531 7.447 20.420 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.188 9.485 17.451 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.416 7.467 18.205 1.00 0.00 H new ATOM 482 N GLN A 30 2.784 10.821 24.432 1.00 0.00 N ATOM 483 CA GLN A 30 3.464 9.816 25.298 1.00 0.00 C ATOM 484 C GLN A 30 2.442 9.081 26.174 1.00 0.00 C ATOM 485 O GLN A 30 2.780 8.168 26.900 1.00 0.00 O ATOM 486 CB GLN A 30 4.423 10.631 26.163 1.00 0.00 C ATOM 487 CG GLN A 30 5.597 11.112 25.307 1.00 0.00 C ATOM 488 CD GLN A 30 6.792 11.421 26.209 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.339 10.537 26.839 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.226 12.649 26.299 1.00 0.00 N ATOM 0 H GLN A 30 2.983 11.795 24.661 1.00 0.00 H new ATOM 0 HA GLN A 30 3.981 9.054 24.716 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.902 11.484 26.598 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.788 10.024 26.992 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.866 10.348 24.578 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.311 12.002 24.746 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.768 13.392 25.771 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.023 12.866 26.897 1.00 0.00 H new ATOM 499 N SER A 31 1.197 9.471 26.115 1.00 0.00 N ATOM 500 CA SER A 31 0.165 8.789 26.951 1.00 0.00 C ATOM 501 C SER A 31 -1.097 8.522 26.126 1.00 0.00 C ATOM 502 O SER A 31 -1.388 9.219 25.175 1.00 0.00 O ATOM 503 CB SER A 31 -0.134 9.768 28.087 1.00 0.00 C ATOM 504 OG SER A 31 -0.672 10.968 27.549 1.00 0.00 O ATOM 0 H SER A 31 0.850 10.229 25.527 1.00 0.00 H new ATOM 0 HA SER A 31 0.509 7.824 27.323 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.840 9.323 28.789 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.777 9.984 28.645 1.00 0.00 H new ATOM 0 HG SER A 31 -0.163 11.226 26.752 1.00 0.00 H new ATOM 510 N LEU A 32 -1.850 7.517 26.486 1.00 0.00 N ATOM 511 CA LEU A 32 -3.094 7.206 25.725 1.00 0.00 C ATOM 512 C LEU A 32 -3.975 8.449 25.630 1.00 0.00 C ATOM 513 O LEU A 32 -4.394 8.848 24.562 1.00 0.00 O ATOM 514 CB LEU A 32 -3.796 6.119 26.536 1.00 0.00 C ATOM 515 CG LEU A 32 -4.909 5.485 25.698 1.00 0.00 C ATOM 516 CD1 LEU A 32 -6.058 6.482 25.538 1.00 0.00 C ATOM 517 CD2 LEU A 32 -4.363 5.111 24.318 1.00 0.00 C ATOM 0 H LEU A 32 -1.657 6.898 27.274 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.883 6.882 24.706 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.078 5.357 26.839 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.213 6.545 27.449 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.272 4.588 26.199 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.851 6.031 24.941 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.449 6.747 26.520 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.694 7.380 25.038 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.157 4.660 23.723 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.998 6.007 23.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.545 4.399 24.431 1.00 0.00 H new ATOM 529 N ASP A 33 -4.254 9.067 26.742 1.00 0.00 N ATOM 530 CA ASP A 33 -5.101 10.290 26.716 1.00 0.00 C ATOM 531 C ASP A 33 -4.506 11.284 25.725 1.00 0.00 C ATOM 532 O ASP A 33 -5.212 11.953 24.996 1.00 0.00 O ATOM 533 CB ASP A 33 -5.053 10.847 28.140 1.00 0.00 C ATOM 534 CG ASP A 33 -5.933 9.992 29.053 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.978 9.556 28.597 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.549 9.788 30.193 1.00 0.00 O ATOM 0 H ASP A 33 -3.933 8.779 27.666 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.127 10.089 26.407 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.026 10.850 28.506 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.398 11.881 28.149 1.00 0.00 H new ATOM 541 N GLY A 34 -3.208 11.366 25.680 1.00 0.00 N ATOM 542 CA GLY A 34 -2.560 12.296 24.719 1.00 0.00 C ATOM 543 C GLY A 34 -2.727 11.721 23.317 1.00 0.00 C ATOM 544 O GLY A 34 -3.103 12.406 22.389 1.00 0.00 O ATOM 0 H GLY A 34 -2.568 10.830 26.266 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.014 13.285 24.781 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.503 12.415 24.958 1.00 0.00 H new ATOM 548 N ILE A 35 -2.466 10.455 23.161 1.00 0.00 N ATOM 549 CA ILE A 35 -2.628 9.829 21.822 1.00 0.00 C ATOM 550 C ILE A 35 -4.060 10.052 21.335 1.00 0.00 C ATOM 551 O ILE A 35 -4.307 10.230 20.159 1.00 0.00 O ATOM 552 CB ILE A 35 -2.337 8.338 22.039 1.00 0.00 C ATOM 553 CG1 ILE A 35 -0.831 8.099 21.934 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.054 7.500 20.975 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.326 8.643 20.596 1.00 0.00 C ATOM 0 H ILE A 35 -2.148 9.828 23.900 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.963 10.251 21.068 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.695 8.045 23.026 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.315 8.591 22.758 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.614 7.034 22.012 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.840 6.444 21.139 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.129 7.668 21.043 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.703 7.792 19.985 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.748 8.475 20.517 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.835 8.131 19.780 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.531 9.712 20.537 1.00 0.00 H new ATOM 567 N MET A 36 -5.004 10.050 22.234 1.00 0.00 N ATOM 568 CA MET A 36 -6.417 10.270 21.818 1.00 0.00 C ATOM 569 C MET A 36 -6.649 11.744 21.489 1.00 0.00 C ATOM 570 O MET A 36 -6.939 12.100 20.364 1.00 0.00 O ATOM 571 CB MET A 36 -7.261 9.867 23.020 1.00 0.00 C ATOM 572 CG MET A 36 -7.679 8.401 22.886 1.00 0.00 C ATOM 573 SD MET A 36 -8.762 8.212 21.447 1.00 0.00 S ATOM 574 CE MET A 36 -10.286 7.862 22.358 1.00 0.00 C ATOM 0 H MET A 36 -4.860 9.906 23.233 1.00 0.00 H new ATOM 0 HA MET A 36 -6.670 9.694 20.928 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.694 10.011 23.940 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.144 10.503 23.087 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.798 7.769 22.777 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.195 8.075 23.789 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.104 7.708 21.654 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.152 6.963 22.960 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.522 8.703 23.010 1.00 0.00 H new ATOM 584 N PHE A 37 -6.527 12.610 22.461 1.00 0.00 N ATOM 585 CA PHE A 37 -6.747 14.055 22.185 1.00 0.00 C ATOM 586 C PHE A 37 -5.964 14.453 20.927 1.00 0.00 C ATOM 587 O PHE A 37 -6.497 15.066 20.023 1.00 0.00 O ATOM 588 CB PHE A 37 -6.265 14.789 23.456 1.00 0.00 C ATOM 589 CG PHE A 37 -5.122 15.732 23.148 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.812 15.249 23.100 1.00 0.00 C ATOM 591 CD2 PHE A 37 -5.377 17.085 22.904 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.756 16.115 22.807 1.00 0.00 C ATOM 593 CE2 PHE A 37 -4.320 17.953 22.608 1.00 0.00 C ATOM 594 CZ PHE A 37 -3.010 17.467 22.559 1.00 0.00 C ATOM 0 H PHE A 37 -6.287 12.379 23.425 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.788 14.309 21.983 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.093 15.348 23.891 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.947 14.060 24.201 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.615 14.204 23.290 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.389 17.460 22.944 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.744 15.740 22.772 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.516 18.998 22.417 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.194 18.136 22.329 1.00 0.00 H new ATOM 604 N ILE A 38 -4.709 14.094 20.850 1.00 0.00 N ATOM 605 CA ILE A 38 -3.918 14.444 19.638 1.00 0.00 C ATOM 606 C ILE A 38 -4.680 13.993 18.394 1.00 0.00 C ATOM 607 O ILE A 38 -4.708 14.673 17.388 1.00 0.00 O ATOM 608 CB ILE A 38 -2.602 13.677 19.770 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.714 14.358 20.817 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.886 13.672 18.416 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.276 13.851 20.686 1.00 0.00 C ATOM 0 H ILE A 38 -4.203 13.578 21.569 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.742 15.516 19.549 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.804 12.652 20.082 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.742 15.439 20.683 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.092 14.151 21.818 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.946 13.126 18.503 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.519 13.188 17.672 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.683 14.698 18.108 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.351 14.338 21.433 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.255 12.772 20.842 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.101 14.081 19.690 1.00 0.00 H new ATOM 623 N ASN A 39 -5.310 12.851 18.463 1.00 0.00 N ATOM 624 CA ASN A 39 -6.085 12.363 17.287 1.00 0.00 C ATOM 625 C ASN A 39 -7.295 13.268 17.066 1.00 0.00 C ATOM 626 O ASN A 39 -7.671 13.561 15.949 1.00 0.00 O ATOM 627 CB ASN A 39 -6.525 10.946 17.656 1.00 0.00 C ATOM 628 CG ASN A 39 -5.294 10.044 17.770 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.239 10.369 17.264 1.00 0.00 O ATOM 630 ND2 ASN A 39 -5.386 8.916 18.420 1.00 0.00 N ATOM 0 H ASN A 39 -5.322 12.238 19.278 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.502 12.370 16.366 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.070 10.957 18.600 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.206 10.556 16.899 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.572 8.307 18.503 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.272 8.643 18.845 1.00 0.00 H new ATOM 637 N LYS A 40 -7.898 13.721 18.128 1.00 0.00 N ATOM 638 CA LYS A 40 -9.078 14.620 17.986 1.00 0.00 C ATOM 639 C LYS A 40 -8.628 15.987 17.465 1.00 0.00 C ATOM 640 O LYS A 40 -9.351 16.661 16.762 1.00 0.00 O ATOM 641 CB LYS A 40 -9.655 14.745 19.396 1.00 0.00 C ATOM 642 CG LYS A 40 -10.501 13.510 19.715 1.00 0.00 C ATOM 643 CD LYS A 40 -10.775 13.455 21.218 1.00 0.00 C ATOM 644 CE LYS A 40 -11.007 12.003 21.643 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.694 12.095 22.962 1.00 0.00 N ATOM 0 H LYS A 40 -7.626 13.509 19.088 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.815 14.234 17.282 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.849 14.844 20.123 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.264 15.646 19.472 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.441 13.548 19.164 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.980 12.607 19.396 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.933 13.876 21.767 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.648 14.060 21.461 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.619 11.471 20.915 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.065 11.460 21.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.888 11.138 23.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.085 12.600 23.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.590 12.611 22.851 1.00 0.00 H new ATOM 659 N CYS A 41 -7.436 16.400 17.801 1.00 0.00 N ATOM 660 CA CYS A 41 -6.943 17.725 17.321 1.00 0.00 C ATOM 661 C CYS A 41 -7.293 17.914 15.843 1.00 0.00 C ATOM 662 O CYS A 41 -8.087 18.761 15.486 1.00 0.00 O ATOM 663 CB CYS A 41 -5.426 17.678 17.510 1.00 0.00 C ATOM 664 SG CYS A 41 -4.810 19.343 17.866 1.00 0.00 S ATOM 0 H CYS A 41 -6.783 15.879 18.386 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.395 18.555 17.864 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.171 17.002 18.326 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.949 17.287 16.612 1.00 0.00 H new ATOM 669 N ALA A 42 -6.706 17.129 14.981 1.00 0.00 N ATOM 670 CA ALA A 42 -7.007 17.262 13.526 1.00 0.00 C ATOM 671 C ALA A 42 -8.514 17.145 13.288 1.00 0.00 C ATOM 672 O ALA A 42 -9.069 17.796 12.426 1.00 0.00 O ATOM 673 CB ALA A 42 -6.264 16.104 12.861 1.00 0.00 C ATOM 0 H ALA A 42 -6.032 16.402 15.220 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.697 18.227 13.124 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.436 16.132 11.785 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.196 16.194 13.061 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.629 15.159 13.262 1.00 0.00 H new ATOM 679 N THR A 43 -9.181 16.320 14.048 1.00 0.00 N ATOM 680 CA THR A 43 -10.653 16.162 13.866 1.00 0.00 C ATOM 681 C THR A 43 -11.379 17.432 14.320 1.00 0.00 C ATOM 682 O THR A 43 -12.121 18.035 13.573 1.00 0.00 O ATOM 683 CB THR A 43 -11.038 14.977 14.754 1.00 0.00 C ATOM 684 OG1 THR A 43 -10.370 13.809 14.298 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.550 14.761 14.691 1.00 0.00 C ATOM 0 H THR A 43 -8.771 15.749 14.787 1.00 0.00 H new ATOM 0 HA THR A 43 -10.926 15.994 12.824 1.00 0.00 H new ATOM 0 HB THR A 43 -10.746 15.183 15.784 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.520 13.710 14.776 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.824 13.917 15.324 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.061 15.658 15.042 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.845 14.554 13.662 1.00 0.00 H new ATOM 693 N CYS A 44 -11.168 17.841 15.540 1.00 0.00 N ATOM 694 CA CYS A 44 -11.843 19.072 16.042 1.00 0.00 C ATOM 695 C CYS A 44 -11.511 20.261 15.137 1.00 0.00 C ATOM 696 O CYS A 44 -12.334 21.122 14.900 1.00 0.00 O ATOM 697 CB CYS A 44 -11.276 19.291 17.445 1.00 0.00 C ATOM 698 SG CYS A 44 -11.471 17.778 18.420 1.00 0.00 S ATOM 0 H CYS A 44 -10.557 17.376 16.212 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.928 18.974 16.053 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.222 19.564 17.384 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.792 20.119 17.932 1.00 0.00 H new ATOM 0 HG CYS A 44 -10.828 16.805 17.845 1.00 0.00 H new ATOM 703 N LYS A 45 -10.309 20.316 14.633 1.00 0.00 N ATOM 704 CA LYS A 45 -9.924 21.449 13.745 1.00 0.00 C ATOM 705 C LYS A 45 -10.901 21.565 12.572 1.00 0.00 C ATOM 706 O LYS A 45 -11.357 22.640 12.237 1.00 0.00 O ATOM 707 CB LYS A 45 -8.523 21.098 13.242 1.00 0.00 C ATOM 708 CG LYS A 45 -8.084 22.125 12.196 1.00 0.00 C ATOM 709 CD LYS A 45 -7.195 21.444 11.155 1.00 0.00 C ATOM 710 CE LYS A 45 -5.794 21.239 11.736 1.00 0.00 C ATOM 711 NZ LYS A 45 -4.952 20.841 10.574 1.00 0.00 N ATOM 0 H LYS A 45 -9.577 19.625 14.798 1.00 0.00 H new ATOM 0 HA LYS A 45 -9.944 22.405 14.267 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.819 21.087 14.074 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.521 20.098 12.809 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.957 22.564 11.713 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.542 22.940 12.676 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.624 20.485 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.141 22.053 10.253 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.421 22.152 12.200 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.795 20.468 12.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.975 20.682 10.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.327 19.965 10.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.965 21.597 9.860 1.00 0.00 H new ATOM 725 N MET A 46 -11.225 20.468 11.942 1.00 0.00 N ATOM 726 CA MET A 46 -12.170 20.527 10.789 1.00 0.00 C ATOM 727 C MET A 46 -13.573 20.906 11.271 1.00 0.00 C ATOM 728 O MET A 46 -14.384 21.407 10.518 1.00 0.00 O ATOM 729 CB MET A 46 -12.159 19.120 10.187 1.00 0.00 C ATOM 730 CG MET A 46 -12.867 18.138 11.123 1.00 0.00 C ATOM 731 SD MET A 46 -14.177 17.280 10.217 1.00 0.00 S ATOM 732 CE MET A 46 -13.109 16.158 9.283 1.00 0.00 C ATOM 0 H MET A 46 -10.878 19.537 12.174 1.00 0.00 H new ATOM 0 HA MET A 46 -11.879 21.279 10.055 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.654 19.128 9.216 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.132 18.797 10.019 1.00 0.00 H new ATOM 0 HG2 MET A 46 -12.152 17.417 11.520 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.288 18.671 11.975 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.287 16.290 8.216 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.065 16.379 9.507 1.00 0.00 H new ATOM 0 HE3 MET A 46 -13.330 15.128 9.563 1.00 0.00 H new ATOM 742 N ILE A 47 -13.864 20.675 12.520 1.00 0.00 N ATOM 743 CA ILE A 47 -15.213 21.028 13.048 1.00 0.00 C ATOM 744 C ILE A 47 -15.462 22.527 12.875 1.00 0.00 C ATOM 745 O ILE A 47 -16.559 22.955 12.573 1.00 0.00 O ATOM 746 CB ILE A 47 -15.173 20.659 14.531 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.827 19.176 14.679 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.542 20.928 15.161 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.783 18.340 13.826 1.00 0.00 C ATOM 0 H ILE A 47 -13.227 20.257 13.199 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.013 20.505 12.524 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.416 21.261 15.034 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.797 18.999 14.369 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.900 18.877 15.725 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.514 20.665 16.218 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.789 21.984 15.056 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.299 20.326 14.658 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.536 17.284 13.932 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.808 18.508 14.157 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.687 18.632 12.780 1.00 0.00 H new ATOM 761 N LEU A 48 -14.448 23.327 13.057 1.00 0.00 N ATOM 762 CA LEU A 48 -14.619 24.799 12.896 1.00 0.00 C ATOM 763 C LEU A 48 -14.668 25.156 11.409 1.00 0.00 C ATOM 764 O LEU A 48 -15.440 25.993 10.985 1.00 0.00 O ATOM 765 CB LEU A 48 -13.387 25.417 13.555 1.00 0.00 C ATOM 766 CG LEU A 48 -13.492 25.278 15.075 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.852 25.799 15.542 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.347 23.805 15.465 1.00 0.00 C ATOM 0 H LEU A 48 -13.507 23.025 13.311 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.543 25.162 13.346 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.484 24.923 13.196 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.305 26.469 13.281 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.699 25.858 15.548 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.927 25.700 16.625 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.954 26.848 15.265 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.645 25.220 15.069 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.422 23.706 16.548 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.139 23.224 14.992 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.377 23.435 15.133 1.00 0.00 H new