USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 15 CYS SG : rot 146:sc= -0.0201 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.234 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.58 K(o=-1.4,f=-3.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.0672 (180deg=-0.393) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0615 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.595 USER MOD Single : A 30 MET CE :methyl 138:sc= -0.708 (180deg=-2.06) USER MOD Single : A 32 GLN : amide:sc= -0.0483 K(o=-0.048,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.102 -6.261 -1.163 1.00 0.00 N ATOM 144 CA TYR A 13 -4.017 -5.681 -1.945 1.00 0.00 C ATOM 145 C TYR A 13 -2.817 -5.359 -1.058 1.00 0.00 C ATOM 146 O TYR A 13 -2.826 -4.379 -0.315 1.00 0.00 O ATOM 147 CB TYR A 13 -4.494 -4.413 -2.655 1.00 0.00 C ATOM 148 CG TYR A 13 -5.738 -4.618 -3.489 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.958 -4.911 -2.893 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.693 -4.517 -4.875 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.097 -5.101 -3.651 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.828 -4.703 -5.641 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.027 -4.995 -5.025 1.00 0.00 C ATOM 154 OH TYR A 13 -9.159 -5.181 -5.784 1.00 0.00 O ATOM 0 HA TYR A 13 -3.709 -6.414 -2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.689 -3.641 -1.910 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.694 -4.043 -3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.017 -4.992 -1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.756 -4.289 -5.361 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.037 -5.331 -3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.776 -4.620 -6.717 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.939 -5.071 -6.733 1.00 0.00 H new ATOM 164 N GLU A 14 -1.786 -6.194 -1.143 1.00 0.00 N ATOM 165 CA GLU A 14 -0.579 -6.000 -0.349 1.00 0.00 C ATOM 166 C GLU A 14 0.361 -5.005 -1.023 1.00 0.00 C ATOM 167 O GLU A 14 0.286 -4.782 -2.231 1.00 0.00 O ATOM 168 CB GLU A 14 0.139 -7.334 -0.137 1.00 0.00 C ATOM 169 CG GLU A 14 0.912 -7.409 1.169 1.00 0.00 C ATOM 170 CD GLU A 14 1.319 -8.825 1.527 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.504 -9.536 2.152 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.451 -9.223 1.182 1.00 0.00 O ATOM 0 H GLU A 14 -1.763 -7.011 -1.754 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.873 -5.597 0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.595 -8.140 -0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.826 -7.503 -0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.804 -6.787 1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.301 -6.997 1.972 1.00 0.00 H new ATOM 179 N CYS A 15 1.247 -4.408 -0.232 1.00 0.00 N ATOM 180 CA CYS A 15 2.202 -3.436 -0.750 1.00 0.00 C ATOM 181 C CYS A 15 3.502 -4.119 -1.166 1.00 0.00 C ATOM 182 O CYS A 15 4.219 -4.673 -0.332 1.00 0.00 O ATOM 183 CB CYS A 15 2.491 -2.364 0.302 1.00 0.00 C ATOM 184 SG CYS A 15 3.664 -1.082 -0.245 1.00 0.00 S ATOM 0 H CYS A 15 1.323 -4.581 0.770 1.00 0.00 H new ATOM 0 HA CYS A 15 1.762 -2.965 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.553 -1.886 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.886 -2.845 1.196 1.00 0.00 H new ATOM 0 HG CYS A 15 3.333 0.061 0.278 1.00 0.00 H new ATOM 189 N SER A 16 3.799 -4.074 -2.461 1.00 0.00 N ATOM 190 CA SER A 16 5.011 -4.691 -2.989 1.00 0.00 C ATOM 191 C SER A 16 6.256 -4.022 -2.415 1.00 0.00 C ATOM 192 O SER A 16 7.362 -4.549 -2.524 1.00 0.00 O ATOM 193 CB SER A 16 5.029 -4.604 -4.516 1.00 0.00 C ATOM 194 OG SER A 16 4.331 -5.691 -5.098 1.00 0.00 O ATOM 0 H SER A 16 3.218 -3.617 -3.164 1.00 0.00 H new ATOM 0 HA SER A 16 5.014 -5.740 -2.692 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.577 -3.665 -4.835 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.060 -4.598 -4.871 1.00 0.00 H new ATOM 0 HG SER A 16 4.356 -5.611 -6.074 1.00 0.00 H new ATOM 200 N GLU A 17 6.065 -2.858 -1.803 1.00 0.00 N ATOM 201 CA GLU A 17 7.173 -2.116 -1.212 1.00 0.00 C ATOM 202 C GLU A 17 7.536 -2.679 0.159 1.00 0.00 C ATOM 203 O GLU A 17 8.689 -3.029 0.414 1.00 0.00 O ATOM 204 CB GLU A 17 6.814 -0.633 -1.087 1.00 0.00 C ATOM 205 CG GLU A 17 8.013 0.294 -1.190 1.00 0.00 C ATOM 206 CD GLU A 17 8.653 0.272 -2.565 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.304 -0.621 -3.366 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.501 1.145 -2.839 1.00 0.00 O ATOM 0 H GLU A 17 5.155 -2.409 -1.703 1.00 0.00 H new ATOM 0 HA GLU A 17 8.037 -2.220 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.097 -0.374 -1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.318 -0.467 -0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.702 1.312 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.754 0.007 -0.444 1.00 0.00 H new ATOM 215 N CYS A 18 6.544 -2.764 1.039 1.00 0.00 N ATOM 216 CA CYS A 18 6.756 -3.284 2.384 1.00 0.00 C ATOM 217 C CYS A 18 6.051 -4.624 2.567 1.00 0.00 C ATOM 218 O CYS A 18 6.635 -5.581 3.074 1.00 0.00 O ATOM 219 CB CYS A 18 6.251 -2.283 3.426 1.00 0.00 C ATOM 220 SG CYS A 18 4.496 -1.834 3.235 1.00 0.00 S ATOM 0 H CYS A 18 5.584 -2.479 0.844 1.00 0.00 H new ATOM 0 HA CYS A 18 7.826 -3.435 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.402 -2.703 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.855 -1.378 3.367 1.00 0.00 H new ATOM 0 HG CYS A 18 4.272 -1.472 2.007 1.00 0.00 H new ATOM 225 N GLY A 19 4.790 -4.686 2.150 1.00 0.00 N ATOM 226 CA GLY A 19 4.026 -5.913 2.276 1.00 0.00 C ATOM 227 C GLY A 19 2.776 -5.734 3.114 1.00 0.00 C ATOM 228 O GLY A 19 2.205 -6.706 3.609 1.00 0.00 O ATOM 0 H GLY A 19 4.284 -3.908 1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.747 -6.267 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.653 -6.683 2.725 1.00 0.00 H new ATOM 232 N LYS A 20 2.348 -4.486 3.277 1.00 0.00 N ATOM 233 CA LYS A 20 1.158 -4.181 4.062 1.00 0.00 C ATOM 234 C LYS A 20 -0.108 -4.547 3.295 1.00 0.00 C ATOM 235 O LYS A 20 -0.289 -4.141 2.147 1.00 0.00 O ATOM 236 CB LYS A 20 1.132 -2.696 4.431 1.00 0.00 C ATOM 237 CG LYS A 20 0.232 -2.379 5.613 1.00 0.00 C ATOM 238 CD LYS A 20 0.775 -1.219 6.431 1.00 0.00 C ATOM 239 CE LYS A 20 0.403 -1.351 7.900 1.00 0.00 C ATOM 240 NZ LYS A 20 1.087 -2.508 8.543 1.00 0.00 N ATOM 0 H LYS A 20 2.808 -3.669 2.875 1.00 0.00 H new ATOM 0 HA LYS A 20 1.193 -4.775 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.146 -2.369 4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.799 -2.121 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.769 -2.136 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.139 -3.261 6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.860 -1.178 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.383 -0.281 6.038 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.669 -0.434 8.426 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.677 -1.470 7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.167 -2.339 9.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.535 -3.374 8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.037 -2.620 8.135 1.00 0.00 H new ATOM 254 N ALA A 21 -0.983 -5.315 3.936 1.00 0.00 N ATOM 255 CA ALA A 21 -2.234 -5.732 3.315 1.00 0.00 C ATOM 256 C ALA A 21 -3.351 -4.736 3.608 1.00 0.00 C ATOM 257 O ALA A 21 -3.440 -4.194 4.709 1.00 0.00 O ATOM 258 CB ALA A 21 -2.624 -7.122 3.795 1.00 0.00 C ATOM 0 H ALA A 21 -0.848 -5.661 4.886 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.083 -5.762 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.560 -7.421 3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.841 -7.832 3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.751 -7.111 4.878 1.00 0.00 H new ATOM 264 N PHE A 22 -4.201 -4.499 2.614 1.00 0.00 N ATOM 265 CA PHE A 22 -5.312 -3.566 2.765 1.00 0.00 C ATOM 266 C PHE A 22 -6.613 -4.185 2.262 1.00 0.00 C ATOM 267 O PHE A 22 -6.610 -5.253 1.652 1.00 0.00 O ATOM 268 CB PHE A 22 -5.023 -2.270 2.005 1.00 0.00 C ATOM 269 CG PHE A 22 -3.766 -1.581 2.451 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.549 -1.879 1.859 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.800 -0.634 3.462 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.390 -1.247 2.268 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.644 0.002 3.876 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.438 -0.305 3.277 1.00 0.00 C ATOM 0 H PHE A 22 -4.142 -4.940 1.696 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.424 -3.340 3.825 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.948 -2.492 0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.865 -1.589 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.506 -2.614 1.069 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.741 -0.390 3.932 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.448 -1.489 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.684 0.737 4.666 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.534 0.191 3.597 1.00 0.00 H new ATOM 284 N ALA A 23 -7.724 -3.504 2.524 1.00 0.00 N ATOM 285 CA ALA A 23 -9.033 -3.985 2.098 1.00 0.00 C ATOM 286 C ALA A 23 -9.469 -3.312 0.801 1.00 0.00 C ATOM 287 O ALA A 23 -10.084 -3.942 -0.060 1.00 0.00 O ATOM 288 CB ALA A 23 -10.064 -3.748 3.191 1.00 0.00 C ATOM 0 H ALA A 23 -7.744 -2.618 3.029 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.957 -5.056 1.913 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.036 -4.112 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.766 -4.281 4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.129 -2.681 3.404 1.00 0.00 H new ATOM 294 N ARG A 24 -9.148 -2.030 0.668 1.00 0.00 N ATOM 295 CA ARG A 24 -9.509 -1.271 -0.524 1.00 0.00 C ATOM 296 C ARG A 24 -8.277 -0.977 -1.374 1.00 0.00 C ATOM 297 O ARG A 24 -7.268 -0.478 -0.875 1.00 0.00 O ATOM 298 CB ARG A 24 -10.196 0.038 -0.132 1.00 0.00 C ATOM 299 CG ARG A 24 -11.296 -0.137 0.902 1.00 0.00 C ATOM 300 CD ARG A 24 -10.756 -0.002 2.318 1.00 0.00 C ATOM 301 NE ARG A 24 -11.517 -0.804 3.273 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.499 -0.597 4.584 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.763 0.381 5.095 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.218 -1.369 5.389 1.00 0.00 N ATOM 0 H ARG A 24 -8.639 -1.494 1.371 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.200 -1.874 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.448 0.728 0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.619 0.498 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.075 0.607 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.759 -1.116 0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.711 -0.310 2.338 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.786 1.045 2.619 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.094 -1.564 2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.209 0.977 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.751 0.537 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.785 -2.122 5.000 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.203 -1.209 6.396 1.00 0.00 H new ATOM 318 N LYS A 25 -8.365 -1.289 -2.663 1.00 0.00 N ATOM 319 CA LYS A 25 -7.259 -1.058 -3.585 1.00 0.00 C ATOM 320 C LYS A 25 -6.752 0.376 -3.477 1.00 0.00 C ATOM 321 O LYS A 25 -5.552 0.612 -3.339 1.00 0.00 O ATOM 322 CB LYS A 25 -7.697 -1.350 -5.022 1.00 0.00 C ATOM 323 CG LYS A 25 -6.664 -0.956 -6.064 1.00 0.00 C ATOM 324 CD LYS A 25 -6.782 -1.809 -7.316 1.00 0.00 C ATOM 325 CE LYS A 25 -6.213 -1.095 -8.532 1.00 0.00 C ATOM 326 NZ LYS A 25 -6.325 -1.923 -9.764 1.00 0.00 N ATOM 0 H LYS A 25 -9.192 -1.703 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.446 -1.733 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.911 -2.414 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.627 -0.818 -5.225 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.791 0.095 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.664 -1.061 -5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.255 -2.751 -7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.829 -2.054 -7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.740 -0.152 -8.679 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.166 -0.851 -8.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.926 -1.401 -10.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.801 -2.812 -9.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.326 -2.135 -9.950 1.00 0.00 H new ATOM 340 N SER A 26 -7.675 1.331 -3.540 1.00 0.00 N ATOM 341 CA SER A 26 -7.320 2.743 -3.452 1.00 0.00 C ATOM 342 C SER A 26 -6.543 3.029 -2.170 1.00 0.00 C ATOM 343 O SER A 26 -5.505 3.691 -2.193 1.00 0.00 O ATOM 344 CB SER A 26 -8.579 3.611 -3.503 1.00 0.00 C ATOM 345 OG SER A 26 -9.452 3.308 -2.428 1.00 0.00 O ATOM 0 H SER A 26 -8.673 1.153 -3.652 1.00 0.00 H new ATOM 0 HA SER A 26 -6.684 2.986 -4.303 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.300 4.664 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.095 3.453 -4.450 1.00 0.00 H new ATOM 0 HG SER A 26 -10.248 3.877 -2.482 1.00 0.00 H new ATOM 351 N THR A 27 -7.054 2.526 -1.051 1.00 0.00 N ATOM 352 CA THR A 27 -6.411 2.728 0.241 1.00 0.00 C ATOM 353 C THR A 27 -4.918 2.430 0.164 1.00 0.00 C ATOM 354 O THR A 27 -4.091 3.234 0.597 1.00 0.00 O ATOM 355 CB THR A 27 -7.044 1.839 1.329 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.379 2.278 1.603 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.220 1.878 2.607 1.00 0.00 C ATOM 0 H THR A 27 -7.912 1.975 -1.014 1.00 0.00 H new ATOM 0 HA THR A 27 -6.557 3.775 0.507 1.00 0.00 H new ATOM 0 HB THR A 27 -7.067 0.813 0.962 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.718 1.816 2.398 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.686 1.243 3.360 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.212 1.517 2.401 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.170 2.902 2.976 1.00 0.00 H new ATOM 365 N LEU A 28 -4.578 1.272 -0.389 1.00 0.00 N ATOM 366 CA LEU A 28 -3.182 0.868 -0.524 1.00 0.00 C ATOM 367 C LEU A 28 -2.353 1.979 -1.160 1.00 0.00 C ATOM 368 O LEU A 28 -1.305 2.361 -0.639 1.00 0.00 O ATOM 369 CB LEU A 28 -3.078 -0.406 -1.364 1.00 0.00 C ATOM 370 CG LEU A 28 -1.694 -0.726 -1.929 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.691 -0.925 -0.803 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.753 -1.961 -2.817 1.00 0.00 C ATOM 0 H LEU A 28 -5.249 0.595 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.788 0.671 0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.402 -1.248 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.779 -0.327 -2.195 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.366 0.118 -2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.288 -1.152 -1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.628 -0.015 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.014 -1.751 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.759 -2.174 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.102 -2.813 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.440 -1.782 -3.644 1.00 0.00 H new ATOM 384 N ILE A 29 -2.831 2.495 -2.288 1.00 0.00 N ATOM 385 CA ILE A 29 -2.135 3.565 -2.992 1.00 0.00 C ATOM 386 C ILE A 29 -1.761 4.697 -2.042 1.00 0.00 C ATOM 387 O ILE A 29 -0.597 5.086 -1.952 1.00 0.00 O ATOM 388 CB ILE A 29 -2.992 4.134 -4.139 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.022 3.157 -5.316 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.455 5.487 -4.580 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.071 2.076 -5.177 1.00 0.00 C ATOM 0 H ILE A 29 -3.696 2.190 -2.733 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.227 3.130 -3.409 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.012 4.270 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.205 3.714 -6.235 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.042 2.690 -5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.071 5.876 -5.391 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.481 6.180 -3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.427 5.375 -4.926 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.035 1.420 -6.047 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.877 1.494 -4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.058 2.533 -5.108 1.00 0.00 H new ATOM 403 N MET A 30 -2.756 5.221 -1.334 1.00 0.00 N ATOM 404 CA MET A 30 -2.530 6.307 -0.387 1.00 0.00 C ATOM 405 C MET A 30 -1.382 5.973 0.560 1.00 0.00 C ATOM 406 O MET A 30 -0.597 6.845 0.933 1.00 0.00 O ATOM 407 CB MET A 30 -3.803 6.586 0.415 1.00 0.00 C ATOM 408 CG MET A 30 -5.063 6.616 -0.436 1.00 0.00 C ATOM 409 SD MET A 30 -4.881 7.640 -1.909 1.00 0.00 S ATOM 410 CE MET A 30 -5.756 6.651 -3.119 1.00 0.00 C ATOM 0 H MET A 30 -3.726 4.912 -1.398 1.00 0.00 H new ATOM 0 HA MET A 30 -2.263 7.199 -0.953 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.912 5.822 1.185 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.698 7.542 0.927 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.320 5.600 -0.734 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.893 6.992 0.163 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.368 7.300 -3.746 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.037 6.118 -3.742 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.396 5.932 -2.607 1.00 0.00 H new ATOM 420 N HIS A 31 -1.290 4.704 0.947 1.00 0.00 N ATOM 421 CA HIS A 31 -0.237 4.255 1.851 1.00 0.00 C ATOM 422 C HIS A 31 1.125 4.302 1.164 1.00 0.00 C ATOM 423 O HIS A 31 2.043 4.974 1.633 1.00 0.00 O ATOM 424 CB HIS A 31 -0.526 2.836 2.340 1.00 0.00 C ATOM 425 CG HIS A 31 0.706 2.059 2.688 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.243 2.029 3.958 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.508 1.280 1.925 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.321 1.267 3.960 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.504 0.800 2.738 1.00 0.00 N ATOM 0 H HIS A 31 -1.932 3.969 0.649 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.216 4.929 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.173 2.887 3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.077 2.300 1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.387 1.074 0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.947 1.060 4.815 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.262 0.183 2.446 1.00 0.00 H new ATOM 437 N GLN A 32 1.247 3.584 0.053 1.00 0.00 N ATOM 438 CA GLN A 32 2.497 3.543 -0.697 1.00 0.00 C ATOM 439 C GLN A 32 3.192 4.900 -0.670 1.00 0.00 C ATOM 440 O GLN A 32 4.419 4.981 -0.731 1.00 0.00 O ATOM 441 CB GLN A 32 2.236 3.118 -2.143 1.00 0.00 C ATOM 442 CG GLN A 32 1.830 1.660 -2.285 1.00 0.00 C ATOM 443 CD GLN A 32 1.562 1.266 -3.724 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.673 1.817 -4.375 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.330 0.309 -4.229 1.00 0.00 N ATOM 0 H GLN A 32 0.496 3.023 -0.348 1.00 0.00 H new ATOM 0 HA GLN A 32 3.151 2.811 -0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.451 3.748 -2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.135 3.295 -2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.619 1.026 -1.880 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.936 1.476 -1.689 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.055 -0.120 -3.654 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.196 0.002 -5.193 1.00 0.00 H new ATOM 454 N ARG A 33 2.400 5.963 -0.580 1.00 0.00 N ATOM 455 CA ARG A 33 2.939 7.317 -0.548 1.00 0.00 C ATOM 456 C ARG A 33 4.089 7.421 0.450 1.00 0.00 C ATOM 457 O ARG A 33 5.150 7.959 0.135 1.00 0.00 O ATOM 458 CB ARG A 33 1.841 8.318 -0.182 1.00 0.00 C ATOM 459 CG ARG A 33 0.832 8.548 -1.295 1.00 0.00 C ATOM 460 CD ARG A 33 -0.393 9.296 -0.792 1.00 0.00 C ATOM 461 NE ARG A 33 -0.163 10.737 -0.722 1.00 0.00 N ATOM 462 CZ ARG A 33 0.419 11.339 0.309 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.829 10.629 1.351 1.00 0.00 N ATOM 464 NH2 ARG A 33 0.593 12.654 0.299 1.00 0.00 N ATOM 0 H ARG A 33 1.383 5.913 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 33 3.320 7.553 -1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.317 7.961 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.302 9.270 0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.300 9.114 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.527 7.589 -1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.237 9.095 -1.452 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.665 8.924 0.196 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.466 11.312 -1.508 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.698 9.618 1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.276 11.094 2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.280 13.204 -0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.040 13.115 1.091 1.00 0.00 H new