USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 100:sc= -0.558 USER MOD Set 1.2: A 18 CYS SG : rot -17:sc= -0.576 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.12 K(o=-3.3,f=-6.2) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-3.3,f=-3.3) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.569 K(o=-0.66,f=0.22!) USER MOD Set 2.2: A 21 SER OG : rot -170:sc= -0.0908 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -140:sc= 0.983 (180deg=0.265) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0514 X(o=-0.051,f=-0.051) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.668 20.207 -0.475 1.00 0.00 N ATOM 100 CA ASN A 11 -0.236 20.126 -0.212 1.00 0.00 C ATOM 101 C ASN A 11 0.555 20.073 -1.516 1.00 0.00 C ATOM 102 O ASN A 11 0.124 19.485 -2.508 1.00 0.00 O ATOM 103 CB ASN A 11 0.079 18.895 0.639 1.00 0.00 C ATOM 104 CG ASN A 11 -0.757 18.836 1.903 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.986 18.887 1.851 1.00 0.00 O ATOM 106 ND2 ASN A 11 -0.092 18.728 3.048 1.00 0.00 N ATOM 0 HA ASN A 11 0.058 21.022 0.335 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.095 17.995 0.049 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.136 18.902 0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.601 18.684 3.931 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.927 18.689 3.044 1.00 0.00 H new ATOM 113 N PRO A 12 1.740 20.701 -1.516 1.00 0.00 N ATOM 114 CA PRO A 12 2.616 20.738 -2.690 1.00 0.00 C ATOM 115 C PRO A 12 3.227 19.376 -3.001 1.00 0.00 C ATOM 116 O PRO A 12 3.674 19.127 -4.121 1.00 0.00 O ATOM 117 CB PRO A 12 3.706 21.734 -2.288 1.00 0.00 C ATOM 118 CG PRO A 12 3.732 21.687 -0.799 1.00 0.00 C ATOM 119 CD PRO A 12 2.316 21.422 -0.369 1.00 0.00 C ATOM 0 HA PRO A 12 2.075 21.019 -3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.672 21.455 -2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.478 22.737 -2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.401 20.903 -0.445 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.096 22.627 -0.385 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.278 20.824 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.778 22.348 -0.165 1.00 0.00 H new ATOM 127 N TYR A 13 3.243 18.499 -2.004 1.00 0.00 N ATOM 128 CA TYR A 13 3.801 17.162 -2.171 1.00 0.00 C ATOM 129 C TYR A 13 2.939 16.120 -1.467 1.00 0.00 C ATOM 130 O TYR A 13 2.690 16.211 -0.265 1.00 0.00 O ATOM 131 CB TYR A 13 5.230 17.112 -1.626 1.00 0.00 C ATOM 132 CG TYR A 13 6.049 18.338 -1.959 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.725 18.439 -3.168 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.145 19.397 -1.064 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.476 19.557 -3.476 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.892 20.520 -1.364 1.00 0.00 C ATOM 137 CZ TYR A 13 7.556 20.595 -2.571 1.00 0.00 C ATOM 138 OH TYR A 13 8.301 21.711 -2.874 1.00 0.00 O ATOM 0 H TYR A 13 2.876 18.689 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 13 3.817 16.933 -3.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.193 16.994 -0.543 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.732 16.231 -2.026 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.663 17.629 -3.880 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.627 19.341 -0.118 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.997 19.618 -4.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.956 21.334 -0.658 1.00 0.00 H new ATOM 0 HH TYR A 13 8.252 22.348 -2.131 1.00 0.00 H new ATOM 148 N LYS A 14 2.485 15.127 -2.225 1.00 0.00 N ATOM 149 CA LYS A 14 1.651 14.064 -1.677 1.00 0.00 C ATOM 150 C LYS A 14 2.239 12.693 -1.995 1.00 0.00 C ATOM 151 O LYS A 14 2.500 12.372 -3.155 1.00 0.00 O ATOM 152 CB LYS A 14 0.230 14.163 -2.234 1.00 0.00 C ATOM 153 CG LYS A 14 -0.781 13.321 -1.476 1.00 0.00 C ATOM 154 CD LYS A 14 -0.623 11.843 -1.789 1.00 0.00 C ATOM 155 CE LYS A 14 -1.820 11.039 -1.304 1.00 0.00 C ATOM 156 NZ LYS A 14 -1.987 9.775 -2.072 1.00 0.00 N ATOM 0 H LYS A 14 2.681 15.037 -3.222 1.00 0.00 H new ATOM 0 HA LYS A 14 1.619 14.184 -0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.088 15.205 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.236 13.854 -3.279 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.659 13.482 -0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.790 13.643 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.505 11.708 -2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.285 11.465 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.697 10.808 -0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.724 11.642 -1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.998 9.609 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.483 9.850 -2.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.597 8.982 -1.524 1.00 0.00 H new ATOM 170 N CYS A 15 2.444 11.887 -0.958 1.00 0.00 N ATOM 171 CA CYS A 15 2.999 10.550 -1.127 1.00 0.00 C ATOM 172 C CYS A 15 2.134 9.716 -2.067 1.00 0.00 C ATOM 173 O CYS A 15 0.966 9.453 -1.783 1.00 0.00 O ATOM 174 CB CYS A 15 3.119 9.850 0.229 1.00 0.00 C ATOM 175 SG CYS A 15 3.826 8.174 0.140 1.00 0.00 S ATOM 0 H CYS A 15 2.234 12.137 0.008 1.00 0.00 H new ATOM 0 HA CYS A 15 3.991 10.649 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.738 10.460 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.131 9.792 0.685 1.00 0.00 H new ATOM 0 HG CYS A 15 5.083 8.215 0.468 1.00 0.00 H new ATOM 180 N SER A 16 2.717 9.303 -3.188 1.00 0.00 N ATOM 181 CA SER A 16 1.999 8.502 -4.172 1.00 0.00 C ATOM 182 C SER A 16 1.697 7.110 -3.625 1.00 0.00 C ATOM 183 O SER A 16 0.710 6.483 -4.006 1.00 0.00 O ATOM 184 CB SER A 16 2.814 8.389 -5.462 1.00 0.00 C ATOM 185 OG SER A 16 2.503 9.443 -6.356 1.00 0.00 O ATOM 0 H SER A 16 3.684 9.510 -3.437 1.00 0.00 H new ATOM 0 HA SER A 16 1.054 9.001 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.878 8.410 -5.227 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.612 7.431 -5.941 1.00 0.00 H new ATOM 0 HG SER A 16 3.038 9.349 -7.172 1.00 0.00 H new ATOM 191 N GLN A 17 2.556 6.635 -2.728 1.00 0.00 N ATOM 192 CA GLN A 17 2.383 5.317 -2.128 1.00 0.00 C ATOM 193 C GLN A 17 1.079 5.246 -1.339 1.00 0.00 C ATOM 194 O GLN A 17 0.168 4.496 -1.691 1.00 0.00 O ATOM 195 CB GLN A 17 3.565 4.990 -1.214 1.00 0.00 C ATOM 196 CG GLN A 17 4.918 5.163 -1.885 1.00 0.00 C ATOM 197 CD GLN A 17 5.060 4.322 -3.139 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.802 4.792 -4.247 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.471 3.071 -2.969 1.00 0.00 N ATOM 0 H GLN A 17 3.378 7.143 -2.401 1.00 0.00 H new ATOM 0 HA GLN A 17 2.341 4.582 -2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.521 5.631 -0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.470 3.962 -0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.062 6.213 -2.138 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.705 4.894 -1.181 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.673 2.724 -2.032 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.584 2.457 -3.776 1.00 0.00 H new ATOM 208 N CYS A 18 0.997 6.031 -0.270 1.00 0.00 N ATOM 209 CA CYS A 18 -0.194 6.057 0.571 1.00 0.00 C ATOM 210 C CYS A 18 -0.890 7.412 0.485 1.00 0.00 C ATOM 211 O CYS A 18 -0.503 8.271 -0.306 1.00 0.00 O ATOM 212 CB CYS A 18 0.176 5.752 2.024 1.00 0.00 C ATOM 213 SG CYS A 18 1.572 6.735 2.658 1.00 0.00 S ATOM 0 H CYS A 18 1.742 6.658 0.035 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.881 5.292 0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.695 5.929 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.422 4.694 2.111 1.00 0.00 H new ATOM 0 HG CYS A 18 2.231 7.246 1.661 1.00 0.00 H new ATOM 218 N GLU A 19 -1.920 7.594 1.305 1.00 0.00 N ATOM 219 CA GLU A 19 -2.671 8.844 1.321 1.00 0.00 C ATOM 220 C GLU A 19 -1.975 9.886 2.193 1.00 0.00 C ATOM 221 O GLU A 19 -2.623 10.740 2.797 1.00 0.00 O ATOM 222 CB GLU A 19 -4.093 8.604 1.832 1.00 0.00 C ATOM 223 CG GLU A 19 -4.172 8.387 3.334 1.00 0.00 C ATOM 224 CD GLU A 19 -5.545 7.928 3.786 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.049 6.931 3.229 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.115 8.566 4.696 1.00 0.00 O ATOM 0 H GLU A 19 -2.253 6.893 1.966 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.718 9.222 0.300 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.715 9.458 1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.510 7.734 1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.430 7.646 3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.917 9.315 3.845 1.00 0.00 H new ATOM 233 N LYS A 20 -0.650 9.808 2.253 1.00 0.00 N ATOM 234 CA LYS A 20 0.137 10.743 3.049 1.00 0.00 C ATOM 235 C LYS A 20 0.485 11.988 2.239 1.00 0.00 C ATOM 236 O LYS A 20 0.372 11.994 1.013 1.00 0.00 O ATOM 237 CB LYS A 20 1.418 10.069 3.545 1.00 0.00 C ATOM 238 CG LYS A 20 1.256 9.364 4.881 1.00 0.00 C ATOM 239 CD LYS A 20 1.553 10.295 6.044 1.00 0.00 C ATOM 240 CE LYS A 20 0.445 11.320 6.234 1.00 0.00 C ATOM 241 NZ LYS A 20 0.362 11.791 7.644 1.00 0.00 N ATOM 0 H LYS A 20 -0.098 9.106 1.760 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.463 11.046 3.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.750 9.346 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.203 10.820 3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.239 8.982 4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.924 8.504 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.671 9.712 6.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.499 10.808 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.621 12.171 5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.509 10.882 5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.405 12.488 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.169 10.983 8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.264 12.232 7.916 1.00 0.00 H new ATOM 255 N SER A 21 0.911 13.039 2.932 1.00 0.00 N ATOM 256 CA SER A 21 1.274 14.290 2.277 1.00 0.00 C ATOM 257 C SER A 21 2.167 15.136 3.178 1.00 0.00 C ATOM 258 O SER A 21 2.201 14.945 4.394 1.00 0.00 O ATOM 259 CB SER A 21 0.017 15.078 1.902 1.00 0.00 C ATOM 260 OG SER A 21 -0.417 15.889 2.980 1.00 0.00 O ATOM 0 H SER A 21 1.013 13.049 3.947 1.00 0.00 H new ATOM 0 HA SER A 21 1.827 14.048 1.370 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.221 15.702 1.032 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.778 14.388 1.619 1.00 0.00 H new ATOM 0 HG SER A 21 -1.301 16.258 2.776 1.00 0.00 H new ATOM 266 N PHE A 22 2.891 16.072 2.573 1.00 0.00 N ATOM 267 CA PHE A 22 3.787 16.948 3.320 1.00 0.00 C ATOM 268 C PHE A 22 3.953 18.289 2.611 1.00 0.00 C ATOM 269 O PHE A 22 3.855 18.372 1.387 1.00 0.00 O ATOM 270 CB PHE A 22 5.153 16.281 3.501 1.00 0.00 C ATOM 271 CG PHE A 22 5.069 14.870 4.008 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.620 13.849 3.186 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.439 14.564 5.308 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.541 12.550 3.651 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.363 13.267 5.779 1.00 0.00 C ATOM 276 CZ PHE A 22 4.914 12.259 4.948 1.00 0.00 C ATOM 0 H PHE A 22 2.875 16.244 1.568 1.00 0.00 H new ATOM 0 HA PHE A 22 3.345 17.128 4.300 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.679 16.285 2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.748 16.873 4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.328 14.071 2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.791 15.349 5.961 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.188 11.763 3.001 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.654 13.042 6.794 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.855 11.244 5.313 1.00 0.00 H new ATOM 286 N SER A 23 4.203 19.336 3.390 1.00 0.00 N ATOM 287 CA SER A 23 4.378 20.674 2.839 1.00 0.00 C ATOM 288 C SER A 23 5.843 20.935 2.499 1.00 0.00 C ATOM 289 O SER A 23 6.337 22.052 2.647 1.00 0.00 O ATOM 290 CB SER A 23 3.878 21.727 3.830 1.00 0.00 C ATOM 291 OG SER A 23 2.465 21.695 3.938 1.00 0.00 O ATOM 0 H SER A 23 4.289 19.283 4.405 1.00 0.00 H new ATOM 0 HA SER A 23 3.792 20.741 1.922 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.325 21.551 4.809 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.199 22.717 3.506 1.00 0.00 H new ATOM 0 HG SER A 23 2.170 22.376 4.578 1.00 0.00 H new ATOM 297 N GLY A 24 6.532 19.894 2.042 1.00 0.00 N ATOM 298 CA GLY A 24 7.933 20.029 1.688 1.00 0.00 C ATOM 299 C GLY A 24 8.436 18.868 0.855 1.00 0.00 C ATOM 300 O GLY A 24 8.339 17.711 1.266 1.00 0.00 O ATOM 0 H GLY A 24 6.145 18.959 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.077 20.957 1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.529 20.104 2.598 1.00 0.00 H new ATOM 304 N LYS A 25 8.972 19.174 -0.322 1.00 0.00 N ATOM 305 CA LYS A 25 9.492 18.147 -1.217 1.00 0.00 C ATOM 306 C LYS A 25 10.272 17.091 -0.439 1.00 0.00 C ATOM 307 O LYS A 25 10.011 15.894 -0.564 1.00 0.00 O ATOM 308 CB LYS A 25 10.390 18.777 -2.283 1.00 0.00 C ATOM 309 CG LYS A 25 11.190 17.763 -3.083 1.00 0.00 C ATOM 310 CD LYS A 25 10.286 16.885 -3.931 1.00 0.00 C ATOM 311 CE LYS A 25 9.958 17.544 -5.262 1.00 0.00 C ATOM 312 NZ LYS A 25 11.066 17.389 -6.245 1.00 0.00 N ATOM 0 H LYS A 25 9.058 20.126 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 25 8.646 17.663 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.773 19.361 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.078 19.472 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.900 18.283 -3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.772 17.140 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.772 15.925 -4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.363 16.680 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.047 17.106 -5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.759 18.604 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.804 17.851 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.929 17.829 -5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.239 16.378 -6.416 1.00 0.00 H new ATOM 326 N LEU A 26 11.230 17.542 0.364 1.00 0.00 N ATOM 327 CA LEU A 26 12.047 16.637 1.163 1.00 0.00 C ATOM 328 C LEU A 26 11.172 15.714 2.006 1.00 0.00 C ATOM 329 O LEU A 26 11.125 14.506 1.775 1.00 0.00 O ATOM 330 CB LEU A 26 12.989 17.433 2.069 1.00 0.00 C ATOM 331 CG LEU A 26 14.245 16.700 2.540 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.880 15.573 3.493 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.027 16.163 1.350 1.00 0.00 C ATOM 0 H LEU A 26 11.459 18.529 0.478 1.00 0.00 H new ATOM 0 HA LEU A 26 12.639 16.025 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.296 18.334 1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.430 17.755 2.947 1.00 0.00 H new ATOM 0 HG LEU A 26 14.877 17.409 3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.787 15.063 3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.364 15.983 4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.227 14.864 2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.918 15.644 1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.402 15.469 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.322 16.991 0.705 1.00 0.00 H new ATOM 345 N ARG A 27 10.480 16.292 2.982 1.00 0.00 N ATOM 346 CA ARG A 27 9.606 15.522 3.859 1.00 0.00 C ATOM 347 C ARG A 27 9.016 14.323 3.121 1.00 0.00 C ATOM 348 O ARG A 27 9.013 13.204 3.636 1.00 0.00 O ATOM 349 CB ARG A 27 8.481 16.407 4.398 1.00 0.00 C ATOM 350 CG ARG A 27 8.870 17.202 5.633 1.00 0.00 C ATOM 351 CD ARG A 27 9.058 16.299 6.841 1.00 0.00 C ATOM 352 NE ARG A 27 9.223 17.062 8.075 1.00 0.00 N ATOM 353 CZ ARG A 27 9.553 16.515 9.240 1.00 0.00 C ATOM 354 NH1 ARG A 27 9.754 15.207 9.328 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.684 17.276 10.319 1.00 0.00 N ATOM 0 H ARG A 27 10.508 17.291 3.186 1.00 0.00 H new ATOM 0 HA ARG A 27 10.202 15.155 4.695 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.167 17.098 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.620 15.782 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.793 17.749 5.439 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.100 17.943 5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.197 15.637 6.936 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.931 15.665 6.687 1.00 0.00 H new ATOM 0 HE ARG A 27 9.077 18.071 8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.655 14.619 8.500 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.007 14.789 10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.531 18.282 10.255 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.937 16.855 11.213 1.00 0.00 H new ATOM 369 N LEU A 28 8.518 14.565 1.914 1.00 0.00 N ATOM 370 CA LEU A 28 7.924 13.505 1.105 1.00 0.00 C ATOM 371 C LEU A 28 8.938 12.400 0.827 1.00 0.00 C ATOM 372 O LEU A 28 8.747 11.252 1.231 1.00 0.00 O ATOM 373 CB LEU A 28 7.400 14.076 -0.214 1.00 0.00 C ATOM 374 CG LEU A 28 7.169 13.066 -1.338 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.827 12.373 -1.164 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.246 13.751 -2.694 1.00 0.00 C ATOM 0 H LEU A 28 8.513 15.485 1.473 1.00 0.00 H new ATOM 0 HA LEU A 28 7.092 13.077 1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.460 14.590 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.106 14.827 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 28 7.954 12.311 -1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.679 11.658 -1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.809 11.849 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.029 13.115 -1.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.079 13.017 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.483 14.527 -2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.231 14.200 -2.819 1.00 0.00 H new ATOM 388 N LEU A 29 10.017 12.754 0.137 1.00 0.00 N ATOM 389 CA LEU A 29 11.063 11.793 -0.194 1.00 0.00 C ATOM 390 C LEU A 29 11.434 10.952 1.024 1.00 0.00 C ATOM 391 O LEU A 29 11.299 9.728 1.010 1.00 0.00 O ATOM 392 CB LEU A 29 12.301 12.518 -0.723 1.00 0.00 C ATOM 393 CG LEU A 29 12.177 13.125 -2.121 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.202 12.321 -2.967 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.739 14.579 -2.035 1.00 0.00 C ATOM 0 H LEU A 29 10.190 13.700 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 29 10.680 11.129 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.557 13.314 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.135 11.816 -0.726 1.00 0.00 H new ATOM 0 HG LEU A 29 13.156 13.090 -2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.126 12.768 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.559 11.295 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.221 12.323 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.656 14.994 -3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.771 14.639 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.475 15.148 -1.467 1.00 0.00 H new ATOM 407 N VAL A 30 11.900 11.616 2.076 1.00 0.00 N ATOM 408 CA VAL A 30 12.287 10.931 3.303 1.00 0.00 C ATOM 409 C VAL A 30 11.184 9.993 3.781 1.00 0.00 C ATOM 410 O VAL A 30 11.455 8.945 4.367 1.00 0.00 O ATOM 411 CB VAL A 30 12.616 11.932 4.426 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.496 12.951 4.578 1.00 0.00 C ATOM 413 CG2 VAL A 30 12.862 11.201 5.737 1.00 0.00 C ATOM 0 H VAL A 30 12.019 12.629 2.103 1.00 0.00 H new ATOM 0 HA VAL A 30 13.180 10.350 3.072 1.00 0.00 H new ATOM 0 HB VAL A 30 13.528 12.465 4.157 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.746 13.650 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.372 13.497 3.643 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.567 12.437 4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.093 11.924 6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.969 10.640 6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.700 10.514 5.619 1.00 0.00 H new ATOM 423 N HIS A 31 9.937 10.377 3.525 1.00 0.00 N ATOM 424 CA HIS A 31 8.791 9.569 3.928 1.00 0.00 C ATOM 425 C HIS A 31 8.570 8.416 2.954 1.00 0.00 C ATOM 426 O HIS A 31 8.123 7.338 3.346 1.00 0.00 O ATOM 427 CB HIS A 31 7.533 10.435 4.005 1.00 0.00 C ATOM 428 CG HIS A 31 6.262 9.642 4.046 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.761 9.083 5.203 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.389 9.318 3.064 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.635 8.448 4.930 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.387 8.575 3.639 1.00 0.00 N ATOM 0 H HIS A 31 9.695 11.242 3.041 1.00 0.00 H new ATOM 0 HA HIS A 31 8.999 9.153 4.914 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.588 11.064 4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.508 11.102 3.144 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.466 9.592 2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.022 7.915 5.642 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.582 8.185 3.149 1.00 0.00 H new ATOM 440 N GLN A 32 8.886 8.651 1.685 1.00 0.00 N ATOM 441 CA GLN A 32 8.720 7.631 0.656 1.00 0.00 C ATOM 442 C GLN A 32 9.733 6.505 0.837 1.00 0.00 C ATOM 443 O GLN A 32 9.535 5.394 0.343 1.00 0.00 O ATOM 444 CB GLN A 32 8.872 8.250 -0.735 1.00 0.00 C ATOM 445 CG GLN A 32 7.856 9.342 -1.029 1.00 0.00 C ATOM 446 CD GLN A 32 7.543 9.465 -2.507 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.408 9.248 -2.933 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.550 9.814 -3.299 1.00 0.00 N ATOM 0 H GLN A 32 9.258 9.538 1.345 1.00 0.00 H new ATOM 0 HA GLN A 32 7.718 7.213 0.753 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.876 8.664 -0.832 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.777 7.465 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.936 9.134 -0.483 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.236 10.295 -0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.475 9.984 -2.903 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.399 9.912 -4.303 1.00 0.00 H new ATOM 457 N ARG A 33 10.816 6.799 1.548 1.00 0.00 N ATOM 458 CA ARG A 33 11.860 5.811 1.793 1.00 0.00 C ATOM 459 C ARG A 33 11.325 4.648 2.623 1.00 0.00 C ATOM 460 O ARG A 33 11.747 3.505 2.453 1.00 0.00 O ATOM 461 CB ARG A 33 13.047 6.459 2.509 1.00 0.00 C ATOM 462 CG ARG A 33 12.946 6.408 4.024 1.00 0.00 C ATOM 463 CD ARG A 33 13.898 7.396 4.680 1.00 0.00 C ATOM 464 NE ARG A 33 15.270 6.898 4.708 1.00 0.00 N ATOM 465 CZ ARG A 33 16.315 7.642 5.054 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.144 8.910 5.400 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.534 7.116 5.055 1.00 0.00 N ATOM 0 H ARG A 33 10.994 7.713 1.965 1.00 0.00 H new ATOM 0 HA ARG A 33 12.192 5.424 0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.965 5.960 2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.127 7.499 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.923 6.629 4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.171 5.399 4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.867 8.342 4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.565 7.599 5.698 1.00 0.00 H new ATOM 0 HE ARG A 33 15.435 5.926 4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.209 9.317 5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.948 9.479 5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.669 6.140 4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.336 7.688 5.321 1.00 0.00 H new