USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 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 THR OG1 : rot 126:sc= 0.987 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.781 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 50:sc= 0.473 USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= 1.27 (180deg=1.15) USER MOD Single : A 25 CYS SG : rot 67:sc= 0.153 USER MOD Single : A 31 MET CE :methyl -169:sc= 0 (180deg=-0.0932) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 33 SER OG : rot 170:sc= 1.29 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.990 10.361 1.864 1.00 0.00 N ATOM 162 CA ASP A 12 -12.155 10.407 0.970 1.00 0.00 C ATOM 163 C ASP A 12 -12.856 11.767 1.113 1.00 0.00 C ATOM 164 O ASP A 12 -13.205 12.180 2.223 1.00 0.00 O ATOM 165 CB ASP A 12 -13.112 9.248 1.313 1.00 0.00 C ATOM 166 CG ASP A 12 -14.169 8.959 0.234 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.756 9.917 -0.318 1.00 0.00 O ATOM 168 OD2 ASP A 12 -14.448 7.761 -0.010 1.00 0.00 O ATOM 0 HA ASP A 12 -11.837 10.293 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.525 8.345 1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.620 9.477 2.250 1.00 0.00 H new ATOM 173 N ASP A 13 -13.085 12.457 -0.007 1.00 0.00 N ATOM 174 CA ASP A 13 -13.782 13.746 -0.046 1.00 0.00 C ATOM 175 C ASP A 13 -15.200 13.667 0.551 1.00 0.00 C ATOM 176 O ASP A 13 -15.644 14.624 1.186 1.00 0.00 O ATOM 177 CB ASP A 13 -13.851 14.253 -1.495 1.00 0.00 C ATOM 178 CG ASP A 13 -12.465 14.605 -2.057 1.00 0.00 C ATOM 179 OD1 ASP A 13 -11.949 15.700 -1.728 1.00 0.00 O ATOM 180 OD2 ASP A 13 -11.910 13.797 -2.840 1.00 0.00 O ATOM 0 H ASP A 13 -12.787 12.131 -0.927 1.00 0.00 H new ATOM 0 HA ASP A 13 -13.213 14.444 0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -14.312 13.490 -2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -14.493 15.133 -1.539 1.00 0.00 H new ATOM 185 N GLU A 14 -15.883 12.523 0.413 1.00 0.00 N ATOM 186 CA GLU A 14 -17.183 12.285 1.046 1.00 0.00 C ATOM 187 C GLU A 14 -17.048 12.124 2.564 1.00 0.00 C ATOM 188 O GLU A 14 -17.847 12.689 3.312 1.00 0.00 O ATOM 189 CB GLU A 14 -17.863 11.040 0.463 1.00 0.00 C ATOM 190 CG GLU A 14 -18.255 11.165 -1.015 1.00 0.00 C ATOM 191 CD GLU A 14 -18.916 9.864 -1.493 1.00 0.00 C ATOM 192 OE1 GLU A 14 -20.037 9.537 -1.038 1.00 0.00 O ATOM 193 OE2 GLU A 14 -18.284 9.093 -2.256 1.00 0.00 O ATOM 0 H GLU A 14 -15.547 11.736 -0.142 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.800 13.160 0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.193 10.188 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.758 10.823 1.046 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.941 12.002 -1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -17.372 11.377 -1.618 1.00 0.00 H new ATOM 200 N ALA A 15 -16.019 11.408 3.039 1.00 0.00 N ATOM 201 CA ALA A 15 -15.752 11.281 4.472 1.00 0.00 C ATOM 202 C ALA A 15 -15.397 12.644 5.075 1.00 0.00 C ATOM 203 O ALA A 15 -16.008 13.032 6.065 1.00 0.00 O ATOM 204 CB ALA A 15 -14.664 10.229 4.718 1.00 0.00 C ATOM 0 H ALA A 15 -15.357 10.907 2.446 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.654 10.936 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.475 10.144 5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.995 9.265 4.331 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.747 10.528 4.210 1.00 0.00 H new ATOM 210 N VAL A 16 -14.493 13.413 4.459 1.00 0.00 N ATOM 211 CA VAL A 16 -14.130 14.757 4.956 1.00 0.00 C ATOM 212 C VAL A 16 -15.354 15.687 4.984 1.00 0.00 C ATOM 213 O VAL A 16 -15.548 16.390 5.973 1.00 0.00 O ATOM 214 CB VAL A 16 -12.988 15.404 4.136 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.661 16.829 4.619 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.698 14.577 4.236 1.00 0.00 C ATOM 0 H VAL A 16 -13.995 13.133 3.614 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.765 14.620 5.974 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.344 15.439 3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.854 17.242 4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.546 17.458 4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.351 16.797 5.664 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.913 15.055 3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.386 14.514 5.278 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.878 13.574 3.850 1.00 0.00 H new ATOM 226 N LYS A 17 -16.222 15.654 3.963 1.00 0.00 N ATOM 227 CA LYS A 17 -17.485 16.407 3.954 1.00 0.00 C ATOM 228 C LYS A 17 -18.425 15.955 5.089 1.00 0.00 C ATOM 229 O LYS A 17 -18.955 16.793 5.820 1.00 0.00 O ATOM 230 CB LYS A 17 -18.127 16.257 2.563 1.00 0.00 C ATOM 231 CG LYS A 17 -19.385 17.123 2.387 1.00 0.00 C ATOM 232 CD LYS A 17 -20.050 16.928 1.014 1.00 0.00 C ATOM 233 CE LYS A 17 -19.175 17.315 -0.195 1.00 0.00 C ATOM 234 NZ LYS A 17 -18.927 18.781 -0.282 1.00 0.00 N ATOM 0 H LYS A 17 -16.068 15.103 3.118 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.289 17.462 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.397 16.527 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.386 15.211 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -20.102 16.880 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -19.119 18.173 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.341 15.882 0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -20.966 17.518 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -18.220 16.793 -0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -19.660 16.978 -1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.334 18.984 -1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.834 19.282 -0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.439 19.102 0.579 1.00 0.00 H new ATOM 248 N GLU A 18 -18.564 14.644 5.304 1.00 0.00 N ATOM 249 CA GLU A 18 -19.370 14.083 6.392 1.00 0.00 C ATOM 250 C GLU A 18 -18.795 14.448 7.773 1.00 0.00 C ATOM 251 O GLU A 18 -19.550 14.890 8.629 1.00 0.00 O ATOM 252 CB GLU A 18 -19.491 12.564 6.197 1.00 0.00 C ATOM 253 CG GLU A 18 -20.513 11.895 7.124 1.00 0.00 C ATOM 254 CD GLU A 18 -21.966 12.345 6.895 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.342 12.713 5.756 1.00 0.00 O ATOM 256 OE2 GLU A 18 -22.758 12.275 7.861 1.00 0.00 O ATOM 0 H GLU A 18 -18.116 13.936 4.723 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.368 14.519 6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.768 12.362 5.162 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.515 12.108 6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.454 10.815 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.239 12.104 8.158 1.00 0.00 H new ATOM 263 N VAL A 19 -17.472 14.370 7.977 1.00 0.00 N ATOM 264 CA VAL A 19 -16.791 14.833 9.208 1.00 0.00 C ATOM 265 C VAL A 19 -17.022 16.333 9.434 1.00 0.00 C ATOM 266 O VAL A 19 -17.317 16.739 10.555 1.00 0.00 O ATOM 267 CB VAL A 19 -15.270 14.546 9.187 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.590 15.036 10.475 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.915 13.055 9.038 1.00 0.00 C ATOM 0 H VAL A 19 -16.831 13.979 7.286 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.230 14.268 10.030 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.911 15.085 8.310 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.523 14.819 10.428 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.738 16.111 10.578 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.026 14.526 11.334 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.831 12.938 9.032 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.336 12.496 9.874 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.326 12.675 8.103 1.00 0.00 H new ATOM 279 N CYS A 20 -16.929 17.157 8.384 1.00 0.00 N ATOM 280 CA CYS A 20 -17.194 18.593 8.461 1.00 0.00 C ATOM 281 C CYS A 20 -18.629 18.885 8.955 1.00 0.00 C ATOM 282 O CYS A 20 -18.821 19.716 9.846 1.00 0.00 O ATOM 283 CB CYS A 20 -16.894 19.206 7.083 1.00 0.00 C ATOM 284 SG CYS A 20 -17.130 21.003 7.148 1.00 0.00 S ATOM 0 H CYS A 20 -16.665 16.841 7.451 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.544 19.058 9.202 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.871 18.975 6.786 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.551 18.770 6.330 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.492 21.488 8.172 1.00 0.00 H new ATOM 290 N GLU A 21 -19.625 18.157 8.436 1.00 0.00 N ATOM 291 CA GLU A 21 -21.029 18.269 8.840 1.00 0.00 C ATOM 292 C GLU A 21 -21.265 17.759 10.278 1.00 0.00 C ATOM 293 O GLU A 21 -21.798 18.485 11.121 1.00 0.00 O ATOM 294 CB GLU A 21 -21.887 17.492 7.821 1.00 0.00 C ATOM 295 CG GLU A 21 -23.397 17.683 8.003 1.00 0.00 C ATOM 296 CD GLU A 21 -23.850 19.113 7.675 1.00 0.00 C ATOM 297 OE1 GLU A 21 -23.874 19.482 6.476 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.209 19.871 8.604 1.00 0.00 O ATOM 0 H GLU A 21 -19.473 17.459 7.708 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.316 19.320 8.846 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.610 17.806 6.814 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.653 16.430 7.900 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.929 16.980 7.362 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.669 17.445 9.031 1.00 0.00 H new ATOM 305 N LYS A 22 -20.852 16.524 10.584 1.00 0.00 N ATOM 306 CA LYS A 22 -21.076 15.856 11.878 1.00 0.00 C ATOM 307 C LYS A 22 -20.344 16.540 13.047 1.00 0.00 C ATOM 308 O LYS A 22 -20.925 16.725 14.119 1.00 0.00 O ATOM 309 CB LYS A 22 -20.610 14.390 11.744 1.00 0.00 C ATOM 310 CG LYS A 22 -21.620 13.495 10.999 1.00 0.00 C ATOM 311 CD LYS A 22 -22.655 12.894 11.972 1.00 0.00 C ATOM 312 CE LYS A 22 -23.976 12.479 11.302 1.00 0.00 C ATOM 313 NZ LYS A 22 -23.804 11.407 10.284 1.00 0.00 N ATOM 0 H LYS A 22 -20.338 15.943 9.922 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.139 15.915 12.113 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.656 14.366 11.217 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.435 13.979 12.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -22.132 14.079 10.234 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -21.090 12.692 10.486 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.217 12.023 12.459 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.869 13.623 12.754 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -24.672 12.136 12.067 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -24.426 13.352 10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.723 10.960 10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -23.429 11.819 9.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -23.140 10.691 10.642 1.00 0.00 H new ATOM 327 N PHE A 23 -19.070 16.895 12.846 1.00 0.00 N ATOM 328 CA PHE A 23 -18.163 17.391 13.887 1.00 0.00 C ATOM 329 C PHE A 23 -18.040 18.930 13.933 1.00 0.00 C ATOM 330 O PHE A 23 -17.417 19.466 14.850 1.00 0.00 O ATOM 331 CB PHE A 23 -16.800 16.700 13.703 1.00 0.00 C ATOM 332 CG PHE A 23 -16.147 16.340 15.018 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.525 15.157 15.683 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.185 17.187 15.593 1.00 0.00 C ATOM 335 CE1 PHE A 23 -15.937 14.821 16.915 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.592 16.849 16.821 1.00 0.00 C ATOM 337 CZ PHE A 23 -14.973 15.671 17.487 1.00 0.00 C ATOM 0 H PHE A 23 -18.629 16.844 11.928 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.585 17.136 14.859 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -16.933 15.796 13.108 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.137 17.357 13.140 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.268 14.507 15.245 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.901 18.100 15.090 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.225 13.912 17.422 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.843 17.495 17.254 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.526 15.419 18.437 1.00 0.00 H new ATOM 347 N GLU A 24 -18.617 19.641 12.953 1.00 0.00 N ATOM 348 CA GLU A 24 -18.756 21.113 12.913 1.00 0.00 C ATOM 349 C GLU A 24 -17.408 21.865 12.811 1.00 0.00 C ATOM 350 O GLU A 24 -17.282 23.023 13.226 1.00 0.00 O ATOM 351 CB GLU A 24 -19.634 21.632 14.073 1.00 0.00 C ATOM 352 CG GLU A 24 -21.024 20.979 14.128 1.00 0.00 C ATOM 353 CD GLU A 24 -21.882 21.612 15.231 1.00 0.00 C ATOM 354 OE1 GLU A 24 -21.846 21.126 16.389 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.610 22.595 14.950 1.00 0.00 O ATOM 0 H GLU A 24 -19.018 19.192 12.130 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.275 21.339 11.982 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.119 21.452 15.017 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.752 22.711 13.975 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.522 21.092 13.165 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -20.921 19.909 14.310 1.00 0.00 H new ATOM 362 N CYS A 25 -16.392 21.205 12.245 1.00 0.00 N ATOM 363 CA CYS A 25 -15.037 21.728 12.001 1.00 0.00 C ATOM 364 C CYS A 25 -14.735 21.763 10.489 1.00 0.00 C ATOM 365 O CYS A 25 -15.319 20.984 9.734 1.00 0.00 O ATOM 366 CB CYS A 25 -14.030 20.850 12.773 1.00 0.00 C ATOM 367 SG CYS A 25 -14.334 21.018 14.558 1.00 0.00 S ATOM 0 H CYS A 25 -16.495 20.241 11.927 1.00 0.00 H new ATOM 0 HA CYS A 25 -14.955 22.754 12.359 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.132 19.808 12.471 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.010 21.152 12.536 1.00 0.00 H new ATOM 0 HG CYS A 25 -15.488 20.498 14.852 1.00 0.00 H new ATOM 373 N THR A 26 -13.838 22.644 10.025 1.00 0.00 N ATOM 374 CA THR A 26 -13.572 22.825 8.583 1.00 0.00 C ATOM 375 C THR A 26 -12.866 21.617 7.976 1.00 0.00 C ATOM 376 O THR A 26 -12.087 20.927 8.641 1.00 0.00 O ATOM 377 CB THR A 26 -12.773 24.101 8.279 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.496 23.987 8.855 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.446 25.366 8.808 1.00 0.00 C ATOM 0 H THR A 26 -13.279 23.248 10.628 1.00 0.00 H new ATOM 0 HA THR A 26 -14.553 22.927 8.119 1.00 0.00 H new ATOM 0 HB THR A 26 -12.714 24.196 7.195 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.813 24.133 8.168 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.834 26.234 8.562 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.429 25.474 8.350 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.556 25.294 9.890 1.00 0.00 H new ATOM 387 N GLU A 27 -13.072 21.422 6.675 1.00 0.00 N ATOM 388 CA GLU A 27 -12.358 20.431 5.870 1.00 0.00 C ATOM 389 C GLU A 27 -10.840 20.609 6.009 1.00 0.00 C ATOM 390 O GLU A 27 -10.117 19.637 6.191 1.00 0.00 O ATOM 391 CB GLU A 27 -12.759 20.545 4.386 1.00 0.00 C ATOM 392 CG GLU A 27 -14.273 20.483 4.121 1.00 0.00 C ATOM 393 CD GLU A 27 -14.906 21.882 3.973 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.725 22.741 4.868 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.585 22.128 2.946 1.00 0.00 O ATOM 0 H GLU A 27 -13.754 21.959 6.139 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.633 19.442 6.237 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.373 21.485 3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.274 19.743 3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.456 19.907 3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.760 19.952 4.939 1.00 0.00 H new ATOM 402 N SER A 28 -10.358 21.857 6.012 1.00 0.00 N ATOM 403 CA SER A 28 -8.942 22.190 6.204 1.00 0.00 C ATOM 404 C SER A 28 -8.400 21.779 7.587 1.00 0.00 C ATOM 405 O SER A 28 -7.248 21.346 7.678 1.00 0.00 O ATOM 406 CB SER A 28 -8.738 23.695 5.974 1.00 0.00 C ATOM 407 OG SER A 28 -9.630 24.488 6.753 1.00 0.00 O ATOM 0 H SER A 28 -10.950 22.677 5.879 1.00 0.00 H new ATOM 0 HA SER A 28 -8.373 21.614 5.474 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.710 23.962 6.219 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.882 23.922 4.918 1.00 0.00 H new ATOM 0 HG SER A 28 -9.463 25.437 6.576 1.00 0.00 H new ATOM 413 N GLU A 29 -9.211 21.849 8.652 1.00 0.00 N ATOM 414 CA GLU A 29 -8.807 21.398 9.991 1.00 0.00 C ATOM 415 C GLU A 29 -8.885 19.868 10.096 1.00 0.00 C ATOM 416 O GLU A 29 -7.984 19.251 10.660 1.00 0.00 O ATOM 417 CB GLU A 29 -9.670 22.065 11.075 1.00 0.00 C ATOM 418 CG GLU A 29 -9.320 23.541 11.305 1.00 0.00 C ATOM 419 CD GLU A 29 -7.962 23.711 12.005 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.895 23.556 13.247 1.00 0.00 O ATOM 421 OE2 GLU A 29 -6.955 24.028 11.328 1.00 0.00 O ATOM 0 H GLU A 29 -10.161 22.218 8.610 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.771 21.697 10.152 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.720 21.987 10.793 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.550 21.520 12.011 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.302 24.062 10.348 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.099 24.008 11.908 1.00 0.00 H new ATOM 428 N VAL A 30 -9.915 19.250 9.507 1.00 0.00 N ATOM 429 CA VAL A 30 -10.056 17.784 9.433 1.00 0.00 C ATOM 430 C VAL A 30 -8.890 17.150 8.664 1.00 0.00 C ATOM 431 O VAL A 30 -8.328 16.154 9.123 1.00 0.00 O ATOM 432 CB VAL A 30 -11.424 17.394 8.828 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.542 15.890 8.520 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.557 17.790 9.795 1.00 0.00 C ATOM 0 H VAL A 30 -10.683 19.754 9.063 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.021 17.388 10.448 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.508 17.933 7.884 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.525 15.681 8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.771 15.604 7.804 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.413 15.319 9.440 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.518 17.512 9.362 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.423 17.271 10.744 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.532 18.867 9.963 1.00 0.00 H new ATOM 444 N MET A 31 -8.470 17.749 7.541 1.00 0.00 N ATOM 445 CA MET A 31 -7.271 17.333 6.809 1.00 0.00 C ATOM 446 C MET A 31 -5.982 17.540 7.618 1.00 0.00 C ATOM 447 O MET A 31 -5.108 16.682 7.553 1.00 0.00 O ATOM 448 CB MET A 31 -7.180 18.077 5.468 1.00 0.00 C ATOM 449 CG MET A 31 -8.212 17.564 4.458 1.00 0.00 C ATOM 450 SD MET A 31 -8.102 18.366 2.835 1.00 0.00 S ATOM 451 CE MET A 31 -9.330 17.380 1.941 1.00 0.00 C ATOM 0 H MET A 31 -8.956 18.538 7.115 1.00 0.00 H new ATOM 0 HA MET A 31 -7.366 16.262 6.627 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.333 19.143 5.634 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.178 17.959 5.055 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.081 16.489 4.332 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.212 17.718 4.863 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.264 17.596 0.875 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.138 16.320 2.109 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.328 17.629 2.300 1.00 0.00 H new ATOM 461 N ASN A 32 -5.846 18.618 8.402 1.00 0.00 N ATOM 462 CA ASN A 32 -4.590 18.947 9.094 1.00 0.00 C ATOM 463 C ASN A 32 -4.057 17.788 9.965 1.00 0.00 C ATOM 464 O ASN A 32 -2.944 17.315 9.731 1.00 0.00 O ATOM 465 CB ASN A 32 -4.762 20.237 9.911 1.00 0.00 C ATOM 466 CG ASN A 32 -3.442 20.677 10.538 1.00 0.00 C ATOM 467 OD1 ASN A 32 -3.132 20.340 11.675 1.00 0.00 O ATOM 468 ND2 ASN A 32 -2.614 21.402 9.806 1.00 0.00 N ATOM 0 H ASN A 32 -6.599 19.284 8.575 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.831 19.111 8.329 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.143 21.030 9.267 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.504 20.078 10.694 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.711 21.684 10.187 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.878 21.679 8.861 1.00 0.00 H new ATOM 475 N SER A 33 -4.840 17.266 10.914 1.00 0.00 N ATOM 476 CA SER A 33 -4.402 16.155 11.783 1.00 0.00 C ATOM 477 C SER A 33 -4.060 14.877 10.998 1.00 0.00 C ATOM 478 O SER A 33 -3.207 14.099 11.424 1.00 0.00 O ATOM 479 CB SER A 33 -5.486 15.798 12.813 1.00 0.00 C ATOM 480 OG SER A 33 -5.938 16.953 13.504 1.00 0.00 O ATOM 0 H SER A 33 -5.787 17.593 11.105 1.00 0.00 H new ATOM 0 HA SER A 33 -3.500 16.515 12.279 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.326 15.320 12.310 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.089 15.076 13.527 1.00 0.00 H new ATOM 0 HG SER A 33 -6.734 16.729 14.030 1.00 0.00 H new ATOM 486 N LEU A 34 -4.694 14.682 9.837 1.00 0.00 N ATOM 487 CA LEU A 34 -4.502 13.531 8.960 1.00 0.00 C ATOM 488 C LEU A 34 -3.285 13.705 8.030 1.00 0.00 C ATOM 489 O LEU A 34 -2.671 12.714 7.638 1.00 0.00 O ATOM 490 CB LEU A 34 -5.808 13.325 8.166 1.00 0.00 C ATOM 491 CG LEU A 34 -7.024 12.922 9.031 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.284 12.905 8.159 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.840 11.546 9.688 1.00 0.00 C ATOM 0 H LEU A 34 -5.377 15.346 9.473 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.284 12.645 9.557 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.045 14.247 7.634 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.643 12.556 7.412 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.120 13.658 9.829 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.143 12.621 8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.449 13.897 7.739 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.157 12.185 7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.720 11.307 10.285 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.709 10.788 8.915 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.960 11.564 10.331 1.00 0.00 H new ATOM 505 N TYR A 35 -2.888 14.950 7.736 1.00 0.00 N ATOM 506 CA TYR A 35 -1.645 15.292 7.039 1.00 0.00 C ATOM 507 C TYR A 35 -0.441 15.216 7.994 1.00 0.00 C ATOM 508 O TYR A 35 0.625 14.715 7.631 1.00 0.00 O ATOM 509 CB TYR A 35 -1.791 16.693 6.424 1.00 0.00 C ATOM 510 CG TYR A 35 -0.553 17.172 5.691 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.249 16.663 4.413 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.308 18.112 6.292 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.910 17.087 3.736 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.468 18.541 5.623 1.00 0.00 C ATOM 515 CZ TYR A 35 1.772 18.028 4.341 1.00 0.00 C ATOM 516 OH TYR A 35 2.896 18.446 3.695 1.00 0.00 O ATOM 0 H TYR A 35 -3.441 15.770 7.985 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.461 14.572 6.242 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.633 16.690 5.732 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.031 17.404 7.215 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.909 15.944 3.950 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.076 18.505 7.271 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.139 16.694 2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.125 19.261 6.088 1.00 0.00 H new ATOM 0 HH TYR A 35 3.373 19.095 4.254 1.00 0.00 H new ATOM 570 N GLN A 40 -4.868 10.095 17.073 1.00 0.00 N ATOM 571 CA GLN A 40 -5.354 10.298 18.448 1.00 0.00 C ATOM 572 C GLN A 40 -6.143 11.612 18.599 1.00 0.00 C ATOM 573 O GLN A 40 -6.856 11.797 19.588 1.00 0.00 O ATOM 574 CB GLN A 40 -4.156 10.311 19.414 1.00 0.00 C ATOM 575 CG GLN A 40 -3.316 9.019 19.385 1.00 0.00 C ATOM 576 CD GLN A 40 -1.939 9.222 20.015 1.00 0.00 C ATOM 577 OE1 GLN A 40 -1.625 8.719 21.090 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.069 9.973 19.372 1.00 0.00 N ATOM 0 HA GLN A 40 -6.031 9.477 18.684 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.513 11.156 19.168 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.521 10.472 20.428 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.846 8.229 19.917 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.198 8.685 18.354 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.322 10.395 18.478 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.143 10.133 19.768 1.00 0.00 H new ATOM 587 N ASP A 41 -6.021 12.527 17.634 1.00 0.00 N ATOM 588 CA ASP A 41 -6.727 13.808 17.606 1.00 0.00 C ATOM 589 C ASP A 41 -8.227 13.636 17.317 1.00 0.00 C ATOM 590 O ASP A 41 -8.628 12.794 16.513 1.00 0.00 O ATOM 591 CB ASP A 41 -6.067 14.708 16.556 1.00 0.00 C ATOM 592 CG ASP A 41 -6.816 16.037 16.421 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.675 16.902 17.316 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.563 16.179 15.426 1.00 0.00 O ATOM 0 H ASP A 41 -5.411 12.392 16.828 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.655 14.269 18.591 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.030 14.898 16.835 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.050 14.197 15.593 1.00 0.00 H new ATOM 599 N GLN A 42 -9.063 14.481 17.931 1.00 0.00 N ATOM 600 CA GLN A 42 -10.529 14.447 17.793 1.00 0.00 C ATOM 601 C GLN A 42 -11.025 14.425 16.339 1.00 0.00 C ATOM 602 O GLN A 42 -11.992 13.723 16.048 1.00 0.00 O ATOM 603 CB GLN A 42 -11.150 15.626 18.563 1.00 0.00 C ATOM 604 CG GLN A 42 -10.731 17.036 18.101 1.00 0.00 C ATOM 605 CD GLN A 42 -11.331 18.168 18.945 1.00 0.00 C ATOM 606 OE1 GLN A 42 -12.085 17.975 19.892 1.00 0.00 O ATOM 607 NE2 GLN A 42 -11.018 19.410 18.629 1.00 0.00 N ATOM 0 H GLN A 42 -8.736 15.223 18.550 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.857 13.501 18.223 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -12.235 15.550 18.490 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.893 15.520 19.617 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.644 17.110 18.131 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -11.031 17.172 17.062 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.392 19.595 17.845 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.402 20.186 19.169 1.00 0.00 H new ATOM 616 N LEU A 43 -10.357 15.122 15.413 1.00 0.00 N ATOM 617 CA LEU A 43 -10.773 15.171 14.008 1.00 0.00 C ATOM 618 C LEU A 43 -10.343 13.914 13.239 1.00 0.00 C ATOM 619 O LEU A 43 -11.057 13.472 12.337 1.00 0.00 O ATOM 620 CB LEU A 43 -10.228 16.454 13.359 1.00 0.00 C ATOM 621 CG LEU A 43 -10.603 17.772 14.069 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.079 18.975 13.278 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.116 17.919 14.260 1.00 0.00 C ATOM 0 H LEU A 43 -9.518 15.665 15.615 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.862 15.192 13.966 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.141 16.383 13.313 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.588 16.501 12.331 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.137 17.741 15.054 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.352 19.896 13.793 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.994 18.913 13.197 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.518 18.973 12.280 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.329 18.862 14.764 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.608 17.908 13.288 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.488 17.092 14.865 1.00 0.00 H new ATOM 635 N ALA A 44 -9.228 13.288 13.632 1.00 0.00 N ATOM 636 CA ALA A 44 -8.823 11.974 13.132 1.00 0.00 C ATOM 637 C ALA A 44 -9.696 10.849 13.717 1.00 0.00 C ATOM 638 O ALA A 44 -10.101 9.938 12.996 1.00 0.00 O ATOM 639 CB ALA A 44 -7.337 11.776 13.436 1.00 0.00 C ATOM 0 H ALA A 44 -8.578 13.684 14.311 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.973 11.930 12.053 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.018 10.800 13.070 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.758 12.556 12.943 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.176 11.830 14.513 1.00 0.00 H new ATOM 645 N VAL A 45 -10.060 10.945 14.998 1.00 0.00 N ATOM 646 CA VAL A 45 -11.057 10.075 15.641 1.00 0.00 C ATOM 647 C VAL A 45 -12.409 10.196 14.917 1.00 0.00 C ATOM 648 O VAL A 45 -12.982 9.172 14.557 1.00 0.00 O ATOM 649 CB VAL A 45 -11.174 10.374 17.155 1.00 0.00 C ATOM 650 CG1 VAL A 45 -12.375 9.679 17.818 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.898 9.931 17.892 1.00 0.00 C ATOM 0 H VAL A 45 -9.665 11.640 15.631 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.725 9.040 15.556 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.317 11.452 17.234 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -12.400 9.929 18.879 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.297 10.015 17.344 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.280 8.599 17.702 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.998 10.149 18.955 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.751 8.860 17.753 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -9.040 10.470 17.490 1.00 0.00 H new ATOM 661 N ALA A 46 -12.883 11.414 14.619 1.00 0.00 N ATOM 662 CA ALA A 46 -14.089 11.636 13.812 1.00 0.00 C ATOM 663 C ALA A 46 -13.988 10.973 12.424 1.00 0.00 C ATOM 664 O ALA A 46 -14.866 10.198 12.059 1.00 0.00 O ATOM 665 CB ALA A 46 -14.350 13.143 13.725 1.00 0.00 C ATOM 0 H ALA A 46 -12.438 12.276 14.933 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.941 11.158 14.296 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.244 13.324 13.128 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.496 13.545 14.727 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.496 13.634 13.258 1.00 0.00 H new ATOM 671 N TYR A 47 -12.890 11.186 11.688 1.00 0.00 N ATOM 672 CA TYR A 47 -12.578 10.493 10.423 1.00 0.00 C ATOM 673 C TYR A 47 -12.672 8.961 10.548 1.00 0.00 C ATOM 674 O TYR A 47 -13.347 8.326 9.740 1.00 0.00 O ATOM 675 CB TYR A 47 -11.202 10.981 9.929 1.00 0.00 C ATOM 676 CG TYR A 47 -10.352 10.035 9.086 1.00 0.00 C ATOM 677 CD1 TYR A 47 -9.494 9.117 9.724 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.321 10.153 7.683 1.00 0.00 C ATOM 679 CE1 TYR A 47 -8.601 8.329 8.976 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.413 9.382 6.928 1.00 0.00 C ATOM 681 CZ TYR A 47 -8.542 8.475 7.575 1.00 0.00 C ATOM 682 OH TYR A 47 -7.629 7.756 6.865 1.00 0.00 O ATOM 0 H TYR A 47 -12.174 11.860 11.959 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.329 10.746 9.675 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.362 11.889 9.348 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.616 11.261 10.804 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.523 9.018 10.799 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -10.994 10.835 7.184 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -7.962 7.614 9.473 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.383 9.484 5.853 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.716 7.968 5.912 1.00 0.00 H new ATOM 692 N HIS A 48 -12.075 8.362 11.579 1.00 0.00 N ATOM 693 CA HIS A 48 -12.126 6.912 11.794 1.00 0.00 C ATOM 694 C HIS A 48 -13.566 6.407 12.051 1.00 0.00 C ATOM 695 O HIS A 48 -14.034 5.489 11.373 1.00 0.00 O ATOM 696 CB HIS A 48 -11.167 6.561 12.944 1.00 0.00 C ATOM 697 CG HIS A 48 -11.080 5.080 13.223 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.466 4.439 14.381 1.00 0.00 N ATOM 699 CD2 HIS A 48 -10.588 4.118 12.378 1.00 0.00 C ATOM 700 CE1 HIS A 48 -11.213 3.126 14.231 1.00 0.00 C ATOM 701 NE2 HIS A 48 -10.676 2.879 13.022 1.00 0.00 N ATOM 0 H HIS A 48 -11.543 8.866 12.289 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.804 6.399 10.888 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.172 6.937 12.705 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.493 7.075 13.848 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.199 4.288 11.385 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.414 2.373 14.979 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.391 1.973 12.651 1.00 0.00 H new ATOM 709 N LEU A 49 -14.287 7.050 12.979 1.00 0.00 N ATOM 710 CA LEU A 49 -15.678 6.734 13.346 1.00 0.00 C ATOM 711 C LEU A 49 -16.659 6.943 12.178 1.00 0.00 C ATOM 712 O LEU A 49 -17.630 6.199 12.046 1.00 0.00 O ATOM 713 CB LEU A 49 -16.072 7.617 14.553 1.00 0.00 C ATOM 714 CG LEU A 49 -15.764 7.036 15.950 1.00 0.00 C ATOM 715 CD1 LEU A 49 -14.353 6.455 16.130 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.995 8.131 17.003 1.00 0.00 C ATOM 0 H LEU A 49 -13.907 7.831 13.514 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.738 5.677 13.607 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.560 8.574 14.459 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.141 7.821 14.494 1.00 0.00 H new ATOM 0 HG LEU A 49 -16.441 6.190 16.072 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.243 6.075 17.146 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.201 5.642 15.420 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.613 7.235 15.953 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.781 7.733 17.995 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.336 8.975 16.801 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -17.033 8.463 16.962 1.00 0.00 H new ATOM 728 N ILE A 50 -16.415 7.937 11.319 1.00 0.00 N ATOM 729 CA ILE A 50 -17.279 8.248 10.168 1.00 0.00 C ATOM 730 C ILE A 50 -16.975 7.356 8.960 1.00 0.00 C ATOM 731 O ILE A 50 -17.910 6.979 8.263 1.00 0.00 O ATOM 732 CB ILE A 50 -17.234 9.767 9.883 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.048 10.453 11.011 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.786 10.137 8.497 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.963 11.979 11.028 1.00 0.00 C ATOM 0 H ILE A 50 -15.608 8.555 11.400 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.314 8.008 10.411 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.198 10.107 9.872 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.094 10.163 10.912 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.701 10.073 11.972 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.727 11.216 8.358 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.198 9.639 7.726 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.826 9.818 8.422 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.564 12.368 11.850 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.925 12.284 11.161 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.340 12.375 10.085 1.00 0.00 H new ATOM 747 N ILE A 51 -15.725 6.945 8.731 1.00 0.00 N ATOM 748 CA ILE A 51 -15.404 5.913 7.722 1.00 0.00 C ATOM 749 C ILE A 51 -15.984 4.552 8.149 1.00 0.00 C ATOM 750 O ILE A 51 -16.571 3.866 7.314 1.00 0.00 O ATOM 751 CB ILE A 51 -13.881 5.884 7.434 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.524 7.147 6.612 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.457 4.606 6.678 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.030 7.345 6.345 1.00 0.00 C ATOM 0 H ILE A 51 -14.912 7.308 9.228 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.880 6.164 6.774 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.340 5.876 8.380 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.045 7.099 5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.903 8.023 7.138 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.382 4.629 6.498 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.706 3.730 7.277 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.983 4.556 5.725 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.882 8.255 5.763 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.499 7.430 7.293 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.644 6.491 5.788 1.00 0.00 H new ATOM 766 N ASP A 52 -15.918 4.197 9.433 1.00 0.00 N ATOM 767 CA ASP A 52 -16.610 3.030 9.998 1.00 0.00 C ATOM 768 C ASP A 52 -18.127 3.098 9.762 1.00 0.00 C ATOM 769 O ASP A 52 -18.715 2.144 9.248 1.00 0.00 O ATOM 770 CB ASP A 52 -16.284 2.941 11.494 1.00 0.00 C ATOM 771 CG ASP A 52 -17.047 1.820 12.212 1.00 0.00 C ATOM 772 OD1 ASP A 52 -16.815 0.632 11.894 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.858 2.140 13.112 1.00 0.00 O ATOM 0 H ASP A 52 -15.375 4.717 10.122 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.260 2.130 9.493 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -15.213 2.780 11.617 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.519 3.894 11.968 1.00 0.00 H new ATOM 778 N ASN A 53 -18.769 4.235 10.052 1.00 0.00 N ATOM 779 CA ASN A 53 -20.188 4.440 9.758 1.00 0.00 C ATOM 780 C ASN A 53 -20.487 4.292 8.247 1.00 0.00 C ATOM 781 O ASN A 53 -21.369 3.524 7.862 1.00 0.00 O ATOM 782 CB ASN A 53 -20.633 5.807 10.309 1.00 0.00 C ATOM 783 CG ASN A 53 -22.147 5.951 10.239 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.690 6.538 9.309 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.862 5.392 11.199 1.00 0.00 N ATOM 0 H ASN A 53 -18.319 5.036 10.496 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.768 3.663 10.256 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.300 5.914 11.341 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -20.160 6.606 9.738 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.880 5.445 11.173 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.396 4.907 11.966 1.00 0.00 H new ATOM 792 N ARG A 54 -19.699 4.954 7.389 1.00 0.00 N ATOM 793 CA ARG A 54 -19.829 4.958 5.923 1.00 0.00 C ATOM 794 C ARG A 54 -19.679 3.569 5.278 1.00 0.00 C ATOM 795 O ARG A 54 -20.439 3.232 4.366 1.00 0.00 O ATOM 796 CB ARG A 54 -18.786 5.955 5.386 1.00 0.00 C ATOM 797 CG ARG A 54 -18.634 6.023 3.858 1.00 0.00 C ATOM 798 CD ARG A 54 -17.626 7.130 3.500 1.00 0.00 C ATOM 799 NE ARG A 54 -17.195 7.064 2.089 1.00 0.00 N ATOM 800 CZ ARG A 54 -17.858 7.478 1.016 1.00 0.00 C ATOM 801 NH1 ARG A 54 -19.109 7.884 1.062 1.00 0.00 N ATOM 802 NH2 ARG A 54 -17.247 7.525 -0.143 1.00 0.00 N ATOM 0 H ARG A 54 -18.919 5.527 7.711 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.841 5.260 5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.045 6.950 5.749 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.817 5.701 5.815 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.291 5.063 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.598 6.228 3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.076 8.104 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.753 7.047 4.148 1.00 0.00 H new ATOM 0 HE ARG A 54 -16.278 6.651 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -19.611 7.889 1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -19.576 8.193 0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -16.269 7.245 -0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -17.750 7.842 -0.972 1.00 0.00 H new ATOM 816 N ARG A 55 -18.699 2.776 5.729 1.00 0.00 N ATOM 817 CA ARG A 55 -18.299 1.511 5.090 1.00 0.00 C ATOM 818 C ARG A 55 -18.879 0.265 5.775 1.00 0.00 C ATOM 819 O ARG A 55 -19.150 -0.727 5.098 1.00 0.00 O ATOM 820 CB ARG A 55 -16.757 1.469 5.051 1.00 0.00 C ATOM 821 CG ARG A 55 -16.153 0.191 4.449 1.00 0.00 C ATOM 822 CD ARG A 55 -16.592 -0.096 3.003 1.00 0.00 C ATOM 823 NE ARG A 55 -16.100 -1.410 2.546 1.00 0.00 N ATOM 824 CZ ARG A 55 -16.667 -2.594 2.757 1.00 0.00 C ATOM 825 NH1 ARG A 55 -17.773 -2.740 3.462 1.00 0.00 N ATOM 826 NH2 ARG A 55 -16.107 -3.673 2.254 1.00 0.00 N ATOM 0 H ARG A 55 -18.152 2.997 6.561 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.712 1.487 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.400 2.325 4.478 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.380 1.586 6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.066 0.268 4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.429 -0.657 5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -17.680 -0.070 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -16.215 0.686 2.344 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.232 -1.410 2.011 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -18.228 -1.924 3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -18.172 -3.669 3.598 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.248 -3.595 1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.532 -4.587 2.409 1.00 0.00 H new