USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 24 HIS : no HD1:sc= -4.7! C(o=-4.7!,f=-5.5!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.028 USER MOD Set 2.1: A 15 CYS SG : rot 34:sc= -0.735 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= 0.0922 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.61! C(o=-4.8!,f=-7.6!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.585 K(o=-4.8,f=-5.7) USER MOD Single : A 13 SER OG : rot 26:sc= 0.463 USER MOD Single : A 16 GLN : amide:sc= -1.25 K(o=-1.2,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.115 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.135 2.603 2.287 1.00 0.00 N ATOM 137 CA SER A 13 -3.781 2.078 2.151 1.00 0.00 C ATOM 138 C SER A 13 -3.737 0.592 2.494 1.00 0.00 C ATOM 139 O SER A 13 -3.183 0.198 3.520 1.00 0.00 O ATOM 140 CB SER A 13 -2.819 2.851 3.055 1.00 0.00 C ATOM 141 OG SER A 13 -3.162 4.225 3.110 1.00 0.00 O ATOM 0 HA SER A 13 -3.472 2.202 1.113 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.840 2.428 4.059 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.800 2.742 2.684 1.00 0.00 H new ATOM 0 HG SER A 13 -4.117 4.332 2.918 1.00 0.00 H new ATOM 147 N GLU A 14 -4.324 -0.226 1.627 1.00 0.00 N ATOM 148 CA GLU A 14 -4.353 -1.669 1.839 1.00 0.00 C ATOM 149 C GLU A 14 -3.230 -2.355 1.066 1.00 0.00 C ATOM 150 O GLU A 14 -2.853 -1.918 -0.022 1.00 0.00 O ATOM 151 CB GLU A 14 -5.705 -2.243 1.411 1.00 0.00 C ATOM 152 CG GLU A 14 -5.684 -3.744 1.179 1.00 0.00 C ATOM 153 CD GLU A 14 -6.976 -4.260 0.576 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.954 -4.435 1.333 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.009 -4.490 -0.651 1.00 0.00 O ATOM 0 H GLU A 14 -4.785 0.085 0.772 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.207 -1.857 2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.446 -2.013 2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.027 -1.747 0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.854 -3.994 0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.501 -4.252 2.126 1.00 0.00 H new ATOM 162 N CYS A 15 -2.698 -3.430 1.637 1.00 0.00 N ATOM 163 CA CYS A 15 -1.618 -4.177 1.005 1.00 0.00 C ATOM 164 C CYS A 15 -2.165 -5.151 -0.034 1.00 0.00 C ATOM 165 O CYS A 15 -2.784 -6.158 0.310 1.00 0.00 O ATOM 166 CB CYS A 15 -0.811 -4.938 2.058 1.00 0.00 C ATOM 167 SG CYS A 15 0.806 -5.536 1.468 1.00 0.00 S ATOM 0 H CYS A 15 -2.998 -3.804 2.538 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.965 -3.465 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.654 -4.288 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.397 -5.790 2.404 1.00 0.00 H new ATOM 0 HG CYS A 15 1.297 -4.688 0.614 1.00 0.00 H new ATOM 172 N GLN A 16 -1.932 -4.844 -1.306 1.00 0.00 N ATOM 173 CA GLN A 16 -2.402 -5.692 -2.395 1.00 0.00 C ATOM 174 C GLN A 16 -1.640 -7.013 -2.424 1.00 0.00 C ATOM 175 O GLN A 16 -2.068 -7.973 -3.065 1.00 0.00 O ATOM 176 CB GLN A 16 -2.247 -4.971 -3.735 1.00 0.00 C ATOM 177 CG GLN A 16 -0.819 -4.546 -4.035 1.00 0.00 C ATOM 178 CD GLN A 16 -0.029 -5.621 -4.756 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.601 -6.510 -5.387 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.294 -5.545 -4.665 1.00 0.00 N ATOM 0 H GLN A 16 -1.421 -4.015 -1.608 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.457 -5.906 -2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.598 -5.625 -4.533 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.888 -4.090 -3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.833 -3.642 -4.643 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.315 -4.295 -3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.726 -4.791 -4.131 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.878 -6.241 -5.129 1.00 0.00 H new ATOM 189 N GLU A 17 -0.510 -7.054 -1.726 1.00 0.00 N ATOM 190 CA GLU A 17 0.312 -8.258 -1.673 1.00 0.00 C ATOM 191 C GLU A 17 -0.382 -9.356 -0.872 1.00 0.00 C ATOM 192 O GLU A 17 -0.407 -10.517 -1.281 1.00 0.00 O ATOM 193 CB GLU A 17 1.676 -7.945 -1.055 1.00 0.00 C ATOM 194 CG GLU A 17 2.485 -6.932 -1.847 1.00 0.00 C ATOM 195 CD GLU A 17 3.441 -6.140 -0.977 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.032 -5.081 -0.455 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.599 -6.579 -0.817 1.00 0.00 O ATOM 0 H GLU A 17 -0.143 -6.268 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 17 0.457 -8.613 -2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.529 -7.568 -0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.248 -8.869 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.050 -7.450 -2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.806 -6.245 -2.352 1.00 0.00 H new ATOM 204 N CYS A 18 -0.944 -8.980 0.272 1.00 0.00 N ATOM 205 CA CYS A 18 -1.637 -9.930 1.133 1.00 0.00 C ATOM 206 C CYS A 18 -3.103 -9.540 1.304 1.00 0.00 C ATOM 207 O CYS A 18 -3.990 -10.392 1.274 1.00 0.00 O ATOM 208 CB CYS A 18 -0.955 -10.005 2.500 1.00 0.00 C ATOM 209 SG CYS A 18 -0.743 -8.389 3.314 1.00 0.00 S ATOM 0 H CYS A 18 -0.933 -8.023 0.624 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.593 -10.910 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.541 -10.654 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.023 -10.471 2.381 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.186 -7.556 2.486 1.00 0.00 H new ATOM 214 N GLY A 19 -3.348 -8.246 1.484 1.00 0.00 N ATOM 215 CA GLY A 19 -4.706 -7.765 1.657 1.00 0.00 C ATOM 216 C GLY A 19 -4.952 -7.211 3.046 1.00 0.00 C ATOM 217 O GLY A 19 -5.992 -7.472 3.652 1.00 0.00 O ATOM 0 H GLY A 19 -2.630 -7.522 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.910 -6.990 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.404 -8.580 1.465 1.00 0.00 H new ATOM 221 N LYS A 20 -3.993 -6.446 3.555 1.00 0.00 N ATOM 222 CA LYS A 20 -4.109 -5.853 4.882 1.00 0.00 C ATOM 223 C LYS A 20 -4.387 -4.356 4.787 1.00 0.00 C ATOM 224 O LYS A 20 -3.564 -3.594 4.277 1.00 0.00 O ATOM 225 CB LYS A 20 -2.829 -6.095 5.685 1.00 0.00 C ATOM 226 CG LYS A 20 -3.060 -6.192 7.183 1.00 0.00 C ATOM 227 CD LYS A 20 -2.001 -7.050 7.856 1.00 0.00 C ATOM 228 CE LYS A 20 -2.097 -6.967 9.371 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.138 -7.885 9.913 1.00 0.00 N ATOM 0 H LYS A 20 -3.125 -6.222 3.068 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.946 -6.328 5.393 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.361 -7.016 5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.127 -5.286 5.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.051 -5.193 7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.047 -6.614 7.373 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.116 -8.087 7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.011 -6.726 7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.131 -7.215 9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.328 -5.943 9.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.172 -7.798 10.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.065 -7.633 9.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.905 -8.865 9.655 1.00 0.00 H new ATOM 243 N ILE A 21 -5.548 -3.942 5.281 1.00 0.00 N ATOM 244 CA ILE A 21 -5.932 -2.536 5.254 1.00 0.00 C ATOM 245 C ILE A 21 -5.221 -1.751 6.351 1.00 0.00 C ATOM 246 O ILE A 21 -5.105 -2.215 7.486 1.00 0.00 O ATOM 247 CB ILE A 21 -7.453 -2.364 5.419 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.197 -3.126 4.320 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.826 -0.889 5.393 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.434 -4.583 4.650 1.00 0.00 C ATOM 0 H ILE A 21 -6.240 -4.560 5.705 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.634 -2.147 4.280 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.747 -2.776 6.384 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.157 -2.642 4.139 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.627 -3.060 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.905 -0.784 5.511 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.320 -0.371 6.208 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.521 -0.453 4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.966 -5.061 3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.477 -5.082 4.802 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.030 -4.658 5.559 1.00 0.00 H new ATOM 262 N PHE A 22 -4.747 -0.558 6.006 1.00 0.00 N ATOM 263 CA PHE A 22 -4.048 0.293 6.962 1.00 0.00 C ATOM 264 C PHE A 22 -4.614 1.710 6.943 1.00 0.00 C ATOM 265 O PHE A 22 -4.758 2.319 5.883 1.00 0.00 O ATOM 266 CB PHE A 22 -2.551 0.325 6.648 1.00 0.00 C ATOM 267 CG PHE A 22 -1.896 -1.024 6.713 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.392 -1.508 7.909 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.783 -1.810 5.577 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.789 -2.750 7.973 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.181 -3.052 5.634 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.682 -3.523 6.833 1.00 0.00 C ATOM 0 H PHE A 22 -4.834 -0.159 5.071 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.194 -0.124 7.958 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.406 0.743 5.652 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.055 0.995 7.350 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.471 -0.907 8.803 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.170 -1.447 4.636 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.402 -3.116 8.913 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.100 -3.655 4.741 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.209 -4.493 6.879 1.00 0.00 H new ATOM 282 N ARG A 23 -4.933 2.229 8.125 1.00 0.00 N ATOM 283 CA ARG A 23 -5.485 3.573 8.245 1.00 0.00 C ATOM 284 C ARG A 23 -4.740 4.549 7.340 1.00 0.00 C ATOM 285 O ARG A 23 -5.292 5.049 6.360 1.00 0.00 O ATOM 286 CB ARG A 23 -5.411 4.049 9.697 1.00 0.00 C ATOM 287 CG ARG A 23 -6.051 5.408 9.925 1.00 0.00 C ATOM 288 CD ARG A 23 -7.566 5.336 9.818 1.00 0.00 C ATOM 289 NE ARG A 23 -8.160 6.646 9.563 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.350 6.816 8.997 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.069 5.765 8.631 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.822 8.040 8.798 1.00 0.00 N ATOM 0 H ARG A 23 -4.819 1.739 9.012 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.529 3.540 7.933 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.900 3.314 10.337 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.366 4.093 10.003 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.772 5.782 10.910 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.667 6.119 9.194 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.841 4.651 9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.975 4.926 10.741 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.632 7.476 9.834 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.709 4.823 8.784 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.982 5.898 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.271 8.851 9.080 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.736 8.170 8.363 1.00 0.00 H new ATOM 306 N HIS A 24 -3.482 4.817 7.676 1.00 0.00 N ATOM 307 CA HIS A 24 -2.660 5.734 6.894 1.00 0.00 C ATOM 308 C HIS A 24 -1.519 4.990 6.206 1.00 0.00 C ATOM 309 O HIS A 24 -0.935 4.067 6.775 1.00 0.00 O ATOM 310 CB HIS A 24 -2.098 6.839 7.789 1.00 0.00 C ATOM 311 CG HIS A 24 -1.685 6.358 9.146 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.368 6.193 9.518 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.425 6.008 10.224 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.315 5.760 10.765 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.551 5.640 11.216 1.00 0.00 N ATOM 0 H HIS A 24 -3.010 4.412 8.484 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.291 6.184 6.127 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.238 7.293 7.296 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.849 7.621 7.903 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.503 6.017 10.291 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.585 5.541 11.321 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.813 5.325 12.150 1.00 0.00 H new ATOM 323 N SER A 25 -1.208 5.397 4.980 1.00 0.00 N ATOM 324 CA SER A 25 -0.141 4.765 4.213 1.00 0.00 C ATOM 325 C SER A 25 1.000 4.329 5.127 1.00 0.00 C ATOM 326 O SER A 25 1.429 3.176 5.096 1.00 0.00 O ATOM 327 CB SER A 25 0.386 5.726 3.145 1.00 0.00 C ATOM 328 OG SER A 25 0.887 6.915 3.730 1.00 0.00 O ATOM 0 H SER A 25 -1.679 6.161 4.496 1.00 0.00 H new ATOM 0 HA SER A 25 -0.552 3.881 3.726 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.175 5.239 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.413 5.970 2.445 1.00 0.00 H new ATOM 0 HG SER A 25 1.219 7.511 3.026 1.00 0.00 H new ATOM 334 N SER A 26 1.488 5.261 5.940 1.00 0.00 N ATOM 335 CA SER A 26 2.581 4.975 6.861 1.00 0.00 C ATOM 336 C SER A 26 2.489 3.546 7.387 1.00 0.00 C ATOM 337 O SER A 26 3.333 2.703 7.079 1.00 0.00 O ATOM 338 CB SER A 26 2.563 5.963 8.030 1.00 0.00 C ATOM 339 OG SER A 26 2.356 7.288 7.574 1.00 0.00 O ATOM 0 H SER A 26 1.143 6.220 5.979 1.00 0.00 H new ATOM 0 HA SER A 26 3.519 5.084 6.317 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.774 5.689 8.730 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.506 5.905 8.574 1.00 0.00 H new ATOM 0 HG SER A 26 2.347 7.900 8.340 1.00 0.00 H new ATOM 345 N LEU A 27 1.459 3.280 8.182 1.00 0.00 N ATOM 346 CA LEU A 27 1.255 1.953 8.752 1.00 0.00 C ATOM 347 C LEU A 27 1.563 0.867 7.727 1.00 0.00 C ATOM 348 O LEU A 27 2.230 -0.122 8.035 1.00 0.00 O ATOM 349 CB LEU A 27 -0.184 1.806 9.251 1.00 0.00 C ATOM 350 CG LEU A 27 -0.476 2.387 10.635 1.00 0.00 C ATOM 351 CD1 LEU A 27 -1.974 2.408 10.899 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.246 1.591 11.712 1.00 0.00 C ATOM 0 H LEU A 27 0.752 3.966 8.447 1.00 0.00 H new ATOM 0 HA LEU A 27 1.938 1.837 9.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.848 2.284 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.437 0.746 9.263 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.108 3.413 10.662 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.163 2.825 11.888 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.468 3.022 10.146 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.366 1.392 10.852 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.026 2.019 12.690 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.091 0.555 11.686 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.321 1.628 11.533 1.00 0.00 H new ATOM 364 N LEU A 28 1.074 1.057 6.506 1.00 0.00 N ATOM 365 CA LEU A 28 1.299 0.095 5.433 1.00 0.00 C ATOM 366 C LEU A 28 2.761 0.093 5.001 1.00 0.00 C ATOM 367 O LEU A 28 3.319 -0.953 4.666 1.00 0.00 O ATOM 368 CB LEU A 28 0.401 0.416 4.237 1.00 0.00 C ATOM 369 CG LEU A 28 0.780 -0.252 2.915 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.667 -1.764 3.030 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.097 0.266 1.785 1.00 0.00 C ATOM 0 H LEU A 28 0.519 1.869 6.235 1.00 0.00 H new ATOM 0 HA LEU A 28 1.050 -0.897 5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.620 0.128 4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.400 1.496 4.088 1.00 0.00 H new ATOM 0 HG LEU A 28 1.816 -0.002 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.940 -2.223 2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.338 -2.121 3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.359 -2.034 3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.187 -0.220 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.142 0.047 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.034 1.344 1.687 1.00 0.00 H new ATOM 383 N ILE A 29 3.377 1.270 5.011 1.00 0.00 N ATOM 384 CA ILE A 29 4.776 1.403 4.623 1.00 0.00 C ATOM 385 C ILE A 29 5.669 0.498 5.465 1.00 0.00 C ATOM 386 O ILE A 29 6.576 -0.151 4.945 1.00 0.00 O ATOM 387 CB ILE A 29 5.263 2.858 4.762 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.418 3.787 3.889 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.734 2.962 4.388 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.747 5.252 4.071 1.00 0.00 C ATOM 0 H ILE A 29 2.930 2.145 5.283 1.00 0.00 H new ATOM 0 HA ILE A 29 4.843 1.104 3.577 1.00 0.00 H new ATOM 0 HB ILE A 29 5.150 3.166 5.802 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.561 3.518 2.842 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.364 3.628 4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.063 3.996 4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.323 2.326 5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.871 2.639 3.356 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.110 5.852 3.421 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.577 5.537 5.109 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.792 5.425 3.814 1.00 0.00 H new ATOM 402 N GLU A 30 5.403 0.458 6.767 1.00 0.00 N ATOM 403 CA GLU A 30 6.182 -0.369 7.680 1.00 0.00 C ATOM 404 C GLU A 30 5.878 -1.850 7.467 1.00 0.00 C ATOM 405 O GLU A 30 6.759 -2.701 7.592 1.00 0.00 O ATOM 406 CB GLU A 30 5.890 0.019 9.131 1.00 0.00 C ATOM 407 CG GLU A 30 6.635 1.262 9.590 1.00 0.00 C ATOM 408 CD GLU A 30 8.140 1.085 9.557 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.625 0.029 10.013 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.834 2.005 9.074 1.00 0.00 O ATOM 0 H GLU A 30 4.654 0.988 7.213 1.00 0.00 H new ATOM 0 HA GLU A 30 7.238 -0.199 7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.819 0.185 9.246 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.155 -0.814 9.782 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.358 2.103 8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.325 1.513 10.604 1.00 0.00 H new ATOM 417 N HIS A 31 4.624 -2.149 7.145 1.00 0.00 N ATOM 418 CA HIS A 31 4.202 -3.527 6.914 1.00 0.00 C ATOM 419 C HIS A 31 4.880 -4.102 5.675 1.00 0.00 C ATOM 420 O HIS A 31 5.450 -5.192 5.719 1.00 0.00 O ATOM 421 CB HIS A 31 2.683 -3.597 6.758 1.00 0.00 C ATOM 422 CG HIS A 31 2.210 -4.833 6.055 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.951 -6.018 6.709 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.948 -5.062 4.747 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.552 -6.924 5.834 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.541 -6.368 4.636 1.00 0.00 N ATOM 0 H HIS A 31 3.882 -1.457 7.038 1.00 0.00 H new ATOM 0 HA HIS A 31 4.499 -4.122 7.778 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.222 -3.551 7.745 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.342 -2.721 6.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.042 -4.350 3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.281 -7.945 6.060 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.273 -6.834 3.769 1.00 0.00 H new ATOM 434 N GLN A 32 4.814 -3.363 4.573 1.00 0.00 N ATOM 435 CA GLN A 32 5.421 -3.802 3.322 1.00 0.00 C ATOM 436 C GLN A 32 6.846 -4.295 3.551 1.00 0.00 C ATOM 437 O GLN A 32 7.266 -5.298 2.976 1.00 0.00 O ATOM 438 CB GLN A 32 5.422 -2.661 2.303 1.00 0.00 C ATOM 439 CG GLN A 32 4.033 -2.277 1.819 1.00 0.00 C ATOM 440 CD GLN A 32 4.068 -1.303 0.657 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.079 -0.642 0.416 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.962 -1.211 -0.072 1.00 0.00 N ATOM 0 H GLN A 32 4.347 -2.458 4.521 1.00 0.00 H new ATOM 0 HA GLN A 32 4.828 -4.629 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.897 -1.787 2.749 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.029 -2.951 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.496 -3.176 1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.475 -1.833 2.643 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.147 -1.778 0.164 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.927 -0.574 -0.868 1.00 0.00 H new ATOM 451 N ALA A 33 7.585 -3.582 4.396 1.00 0.00 N ATOM 452 CA ALA A 33 8.962 -3.949 4.703 1.00 0.00 C ATOM 453 C ALA A 33 9.080 -5.440 4.996 1.00 0.00 C ATOM 454 O ALA A 33 10.088 -6.069 4.670 1.00 0.00 O ATOM 455 CB ALA A 33 9.474 -3.134 5.881 1.00 0.00 C ATOM 0 H ALA A 33 7.253 -2.748 4.880 1.00 0.00 H new ATOM 0 HA ALA A 33 9.575 -3.729 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.503 -3.418 6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.435 -2.073 5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.851 -3.326 6.755 1.00 0.00 H new ATOM 461 N LEU A 34 8.047 -6.001 5.614 1.00 0.00 N ATOM 462 CA LEU A 34 8.036 -7.420 5.953 1.00 0.00 C ATOM 463 C LEU A 34 8.126 -8.280 4.697 1.00 0.00 C ATOM 464 O LEU A 34 8.850 -9.276 4.664 1.00 0.00 O ATOM 465 CB LEU A 34 6.767 -7.768 6.733 1.00 0.00 C ATOM 466 CG LEU A 34 5.561 -8.196 5.897 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.743 -9.617 5.386 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.280 -8.081 6.710 1.00 0.00 C ATOM 0 H LEU A 34 7.206 -5.495 5.891 1.00 0.00 H new ATOM 0 HA LEU A 34 8.906 -7.627 6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.003 -8.571 7.432 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.482 -6.901 7.329 1.00 0.00 H new ATOM 0 HG LEU A 34 5.484 -7.529 5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.875 -9.904 4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.639 -9.669 4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.846 -10.297 6.231 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.432 -8.390 6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.347 -8.723 7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.142 -7.047 7.027 1.00 0.00 H new ATOM 480 N HIS A 35 7.387 -7.889 3.663 1.00 0.00 N ATOM 481 CA HIS A 35 7.386 -8.623 2.403 1.00 0.00 C ATOM 482 C HIS A 35 8.777 -8.627 1.775 1.00 0.00 C ATOM 483 O HIS A 35 9.247 -9.657 1.293 1.00 0.00 O ATOM 484 CB HIS A 35 6.377 -8.008 1.432 1.00 0.00 C ATOM 485 CG HIS A 35 4.951 -8.269 1.806 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.466 -9.527 2.097 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.901 -7.424 1.937 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.181 -9.444 2.390 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.813 -8.179 2.300 1.00 0.00 N ATOM 0 H HIS A 35 6.782 -7.068 3.673 1.00 0.00 H new ATOM 0 HA HIS A 35 7.098 -9.653 2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.540 -6.931 1.385 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.560 -8.402 0.432 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.014 -10.387 2.087 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.916 -6.355 1.784 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.540 -10.271 2.658 1.00 0.00 H new