USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 163:sc= -1.95 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -0.136 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5 K(o=-15,f=-14) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.79! C(o=-15!,f=-13!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.085 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.818 K(o=-0.82,f=-5!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0495 K(o=-0.05,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.530 -3.863 -0.275 1.00 0.00 N ATOM 125 CA PRO A 12 -11.154 -4.050 -1.679 1.00 0.00 C ATOM 126 C PRO A 12 -10.003 -3.142 -2.098 1.00 0.00 C ATOM 127 O PRO A 12 -9.501 -3.236 -3.218 1.00 0.00 O ATOM 128 CB PRO A 12 -12.431 -3.681 -2.440 1.00 0.00 C ATOM 129 CG PRO A 12 -13.161 -2.756 -1.528 1.00 0.00 C ATOM 130 CD PRO A 12 -12.845 -3.216 -0.132 1.00 0.00 C ATOM 0 HA PRO A 12 -10.802 -5.063 -1.875 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.200 -3.200 -3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.026 -4.565 -2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.842 -1.725 -1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.234 -2.789 -1.716 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.808 -2.381 0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.596 -3.912 0.242 1.00 0.00 H new ATOM 138 N TYR A 13 -9.590 -2.263 -1.192 1.00 0.00 N ATOM 139 CA TYR A 13 -8.498 -1.337 -1.468 1.00 0.00 C ATOM 140 C TYR A 13 -7.306 -1.612 -0.557 1.00 0.00 C ATOM 141 O TYR A 13 -7.461 -1.781 0.652 1.00 0.00 O ATOM 142 CB TYR A 13 -8.969 0.107 -1.287 1.00 0.00 C ATOM 143 CG TYR A 13 -10.316 0.388 -1.916 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.423 0.701 -3.265 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.481 0.340 -1.160 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.651 0.959 -3.843 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.713 0.595 -1.730 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.793 0.904 -3.072 1.00 0.00 C ATOM 149 OH TYR A 13 -14.018 1.159 -3.644 1.00 0.00 O ATOM 0 H TYR A 13 -9.995 -2.172 -0.260 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.184 -1.484 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.021 0.333 -0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.228 0.779 -1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.531 0.743 -3.872 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.422 0.099 -0.109 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.716 1.202 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.609 0.553 -1.128 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.720 1.078 -2.965 1.00 0.00 H new ATOM 159 N GLU A 14 -6.115 -1.655 -1.148 1.00 0.00 N ATOM 160 CA GLU A 14 -4.896 -1.910 -0.390 1.00 0.00 C ATOM 161 C GLU A 14 -3.675 -1.364 -1.125 1.00 0.00 C ATOM 162 O GLU A 14 -3.339 -1.820 -2.219 1.00 0.00 O ATOM 163 CB GLU A 14 -4.728 -3.410 -0.142 1.00 0.00 C ATOM 164 CG GLU A 14 -3.302 -3.815 0.192 1.00 0.00 C ATOM 165 CD GLU A 14 -2.478 -4.121 -1.043 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.078 -4.369 -2.110 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.233 -4.113 -0.944 1.00 0.00 O ATOM 0 H GLU A 14 -5.969 -1.517 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.980 -1.398 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.383 -3.710 0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.054 -3.955 -1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.823 -3.014 0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.319 -4.692 0.839 1.00 0.00 H new ATOM 174 N CYS A 15 -3.014 -0.385 -0.517 1.00 0.00 N ATOM 175 CA CYS A 15 -1.831 0.225 -1.112 1.00 0.00 C ATOM 176 C CYS A 15 -0.746 -0.820 -1.356 1.00 0.00 C ATOM 177 O CYS A 15 -0.643 -1.806 -0.627 1.00 0.00 O ATOM 178 CB CYS A 15 -1.292 1.333 -0.205 1.00 0.00 C ATOM 179 SG CYS A 15 -0.456 2.683 -1.098 1.00 0.00 S ATOM 0 H CYS A 15 -3.278 0.003 0.389 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.118 0.657 -2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.118 1.750 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.593 0.896 0.509 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.359 3.721 -0.322 1.00 0.00 H new ATOM 184 N SER A 16 0.062 -0.595 -2.388 1.00 0.00 N ATOM 185 CA SER A 16 1.138 -1.518 -2.731 1.00 0.00 C ATOM 186 C SER A 16 2.501 -0.882 -2.475 1.00 0.00 C ATOM 187 O SER A 16 3.391 -1.507 -1.899 1.00 0.00 O ATOM 188 CB SER A 16 1.027 -1.940 -4.198 1.00 0.00 C ATOM 189 OG SER A 16 -0.143 -2.708 -4.420 1.00 0.00 O ATOM 0 H SER A 16 -0.008 0.218 -3.000 1.00 0.00 H new ATOM 0 HA SER A 16 1.043 -2.400 -2.098 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.011 -1.055 -4.834 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.906 -2.520 -4.480 1.00 0.00 H new ATOM 0 HG SER A 16 -0.192 -2.964 -5.365 1.00 0.00 H new ATOM 195 N VAL A 17 2.657 0.365 -2.908 1.00 0.00 N ATOM 196 CA VAL A 17 3.910 1.086 -2.726 1.00 0.00 C ATOM 197 C VAL A 17 4.460 0.886 -1.318 1.00 0.00 C ATOM 198 O VAL A 17 5.669 0.759 -1.124 1.00 0.00 O ATOM 199 CB VAL A 17 3.733 2.594 -2.986 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.674 2.875 -4.480 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.484 3.111 -2.288 1.00 0.00 C ATOM 0 H VAL A 17 1.930 0.897 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 17 4.616 0.680 -3.450 1.00 0.00 H new ATOM 0 HB VAL A 17 4.595 3.120 -2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.549 3.945 -4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.599 2.542 -4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.832 2.340 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.374 4.178 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.610 2.581 -2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.572 2.945 -1.214 1.00 0.00 H new ATOM 211 N CYS A 18 3.564 0.858 -0.337 1.00 0.00 N ATOM 212 CA CYS A 18 3.957 0.673 1.054 1.00 0.00 C ATOM 213 C CYS A 18 3.299 -0.571 1.645 1.00 0.00 C ATOM 214 O CYS A 18 3.903 -1.286 2.443 1.00 0.00 O ATOM 215 CB CYS A 18 3.580 1.904 1.881 1.00 0.00 C ATOM 216 SG CYS A 18 1.787 2.119 2.118 1.00 0.00 S ATOM 0 H CYS A 18 2.559 0.961 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 18 5.038 0.540 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.059 1.833 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.980 2.793 1.393 1.00 0.00 H new ATOM 0 HG CYS A 18 1.212 2.271 0.962 1.00 0.00 H new ATOM 221 N GLY A 19 2.056 -0.823 1.245 1.00 0.00 N ATOM 222 CA GLY A 19 1.337 -1.980 1.744 1.00 0.00 C ATOM 223 C GLY A 19 0.383 -1.629 2.868 1.00 0.00 C ATOM 224 O GLY A 19 0.594 -2.019 4.016 1.00 0.00 O ATOM 0 H GLY A 19 1.535 -0.246 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.779 -2.437 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.052 -2.724 2.097 1.00 0.00 H new ATOM 228 N LYS A 20 -0.670 -0.889 2.539 1.00 0.00 N ATOM 229 CA LYS A 20 -1.661 -0.483 3.529 1.00 0.00 C ATOM 230 C LYS A 20 -3.068 -0.866 3.079 1.00 0.00 C ATOM 231 O LYS A 20 -3.284 -1.220 1.920 1.00 0.00 O ATOM 232 CB LYS A 20 -1.584 1.026 3.770 1.00 0.00 C ATOM 233 CG LYS A 20 -2.074 1.448 5.144 1.00 0.00 C ATOM 234 CD LYS A 20 -1.374 2.709 5.623 1.00 0.00 C ATOM 235 CE LYS A 20 -1.755 3.048 7.056 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.435 4.463 7.395 1.00 0.00 N ATOM 0 H LYS A 20 -0.860 -0.558 1.593 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.442 -1.005 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.552 1.353 3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.175 1.537 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.150 1.618 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.901 0.642 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.294 2.576 5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.634 3.542 4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.821 2.872 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.227 2.383 7.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.709 4.655 8.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.414 4.625 7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.958 5.099 6.760 1.00 0.00 H new ATOM 250 N ALA A 21 -4.021 -0.790 4.002 1.00 0.00 N ATOM 251 CA ALA A 21 -5.406 -1.124 3.699 1.00 0.00 C ATOM 252 C ALA A 21 -6.347 -0.001 4.121 1.00 0.00 C ATOM 253 O ALA A 21 -6.087 0.708 5.094 1.00 0.00 O ATOM 254 CB ALA A 21 -5.797 -2.427 4.382 1.00 0.00 C ATOM 0 H ALA A 21 -3.858 -0.500 4.966 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.495 -1.251 2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.835 -2.664 4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.152 -3.231 4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.685 -2.320 5.461 1.00 0.00 H new ATOM 260 N PHE A 22 -7.442 0.157 3.384 1.00 0.00 N ATOM 261 CA PHE A 22 -8.421 1.196 3.681 1.00 0.00 C ATOM 262 C PHE A 22 -9.830 0.733 3.325 1.00 0.00 C ATOM 263 O PHE A 22 -10.009 -0.219 2.564 1.00 0.00 O ATOM 264 CB PHE A 22 -8.084 2.478 2.916 1.00 0.00 C ATOM 265 CG PHE A 22 -6.646 2.892 3.046 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.672 2.322 2.243 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.269 3.853 3.970 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.348 2.702 2.359 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.947 4.237 4.091 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.985 3.660 3.285 1.00 0.00 C ATOM 0 H PHE A 22 -7.673 -0.422 2.577 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.384 1.400 4.751 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.319 2.335 1.861 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.721 3.286 3.278 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.950 1.572 1.518 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.017 4.307 4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.598 2.250 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.666 4.988 4.815 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.951 3.957 3.379 1.00 0.00 H new ATOM 280 N SER A 23 -10.828 1.413 3.880 1.00 0.00 N ATOM 281 CA SER A 23 -12.222 1.069 3.625 1.00 0.00 C ATOM 282 C SER A 23 -12.733 1.769 2.369 1.00 0.00 C ATOM 283 O SER A 23 -13.379 1.153 1.521 1.00 0.00 O ATOM 284 CB SER A 23 -13.091 1.451 4.825 1.00 0.00 C ATOM 285 OG SER A 23 -12.543 2.557 5.520 1.00 0.00 O ATOM 0 H SER A 23 -10.697 2.205 4.509 1.00 0.00 H new ATOM 0 HA SER A 23 -12.283 -0.008 3.470 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.098 1.693 4.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.178 0.600 5.500 1.00 0.00 H new ATOM 0 HG SER A 23 -13.118 2.782 6.281 1.00 0.00 H new ATOM 291 N HIS A 24 -12.439 3.061 2.258 1.00 0.00 N ATOM 292 CA HIS A 24 -12.867 3.846 1.106 1.00 0.00 C ATOM 293 C HIS A 24 -11.666 4.322 0.296 1.00 0.00 C ATOM 294 O HIS A 24 -10.531 4.291 0.774 1.00 0.00 O ATOM 295 CB HIS A 24 -13.699 5.046 1.561 1.00 0.00 C ATOM 296 CG HIS A 24 -14.824 5.382 0.632 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.780 6.437 -0.254 1.00 0.00 N ATOM 298 CD2 HIS A 24 -16.030 4.793 0.452 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.909 6.485 -0.937 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.685 5.497 -0.528 1.00 0.00 N ATOM 0 H HIS A 24 -11.906 3.586 2.952 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.481 3.208 0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -14.106 4.841 2.551 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -13.047 5.914 1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.407 3.930 0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.156 7.208 -1.700 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.619 5.291 -0.883 1.00 0.00 H new ATOM 308 N ARG A 25 -11.922 4.762 -0.932 1.00 0.00 N ATOM 309 CA ARG A 25 -10.861 5.243 -1.808 1.00 0.00 C ATOM 310 C ARG A 25 -10.244 6.527 -1.261 1.00 0.00 C ATOM 311 O ARG A 25 -9.029 6.618 -1.090 1.00 0.00 O ATOM 312 CB ARG A 25 -11.406 5.486 -3.217 1.00 0.00 C ATOM 313 CG ARG A 25 -11.310 4.271 -4.125 1.00 0.00 C ATOM 314 CD ARG A 25 -11.302 4.670 -5.592 1.00 0.00 C ATOM 315 NE ARG A 25 -11.641 3.551 -6.467 1.00 0.00 N ATOM 316 CZ ARG A 25 -12.102 3.698 -7.703 1.00 0.00 C ATOM 317 NH1 ARG A 25 -12.279 4.911 -8.209 1.00 0.00 N ATOM 318 NH2 ARG A 25 -12.388 2.630 -8.438 1.00 0.00 N ATOM 0 H ARG A 25 -12.855 4.795 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.085 4.478 -1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.449 5.794 -3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.860 6.313 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.402 3.714 -3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.151 3.605 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.012 5.482 -5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.316 5.052 -5.858 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.517 2.604 -6.109 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.061 5.734 -7.648 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.633 5.021 -9.159 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.254 1.695 -8.053 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.742 2.744 -9.388 1.00 0.00 H new ATOM 332 N GLN A 26 -11.090 7.515 -0.991 1.00 0.00 N ATOM 333 CA GLN A 26 -10.627 8.794 -0.465 1.00 0.00 C ATOM 334 C GLN A 26 -9.445 8.599 0.479 1.00 0.00 C ATOM 335 O GLN A 26 -8.442 9.306 0.388 1.00 0.00 O ATOM 336 CB GLN A 26 -11.764 9.511 0.265 1.00 0.00 C ATOM 337 CG GLN A 26 -11.448 10.957 0.611 1.00 0.00 C ATOM 338 CD GLN A 26 -11.498 11.871 -0.597 1.00 0.00 C ATOM 339 OE1 GLN A 26 -11.022 11.519 -1.676 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.077 13.054 -0.422 1.00 0.00 N ATOM 0 H GLN A 26 -12.099 7.455 -1.127 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.300 9.407 -1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.659 9.482 -0.356 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.995 8.969 1.182 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.157 11.311 1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.457 11.010 1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.459 13.305 0.490 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.140 13.711 -1.200 1.00 0.00 H new ATOM 349 N SER A 27 -9.571 7.634 1.384 1.00 0.00 N ATOM 350 CA SER A 27 -8.514 7.348 2.348 1.00 0.00 C ATOM 351 C SER A 27 -7.225 6.945 1.638 1.00 0.00 C ATOM 352 O SER A 27 -6.189 7.593 1.793 1.00 0.00 O ATOM 353 CB SER A 27 -8.953 6.236 3.302 1.00 0.00 C ATOM 354 OG SER A 27 -8.352 6.391 4.577 1.00 0.00 O ATOM 0 H SER A 27 -10.394 7.037 1.470 1.00 0.00 H new ATOM 0 HA SER A 27 -8.324 8.255 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.038 6.247 3.404 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.682 5.266 2.884 1.00 0.00 H new ATOM 0 HG SER A 27 -8.650 5.669 5.169 1.00 0.00 H new ATOM 360 N LEU A 28 -7.298 5.872 0.858 1.00 0.00 N ATOM 361 CA LEU A 28 -6.138 5.381 0.123 1.00 0.00 C ATOM 362 C LEU A 28 -5.507 6.496 -0.706 1.00 0.00 C ATOM 363 O LEU A 28 -4.286 6.654 -0.726 1.00 0.00 O ATOM 364 CB LEU A 28 -6.540 4.219 -0.787 1.00 0.00 C ATOM 365 CG LEU A 28 -5.486 3.760 -1.795 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.229 3.293 -1.078 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.040 2.652 -2.679 1.00 0.00 C ATOM 0 H LEU A 28 -8.148 5.326 0.718 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.402 5.030 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.809 3.369 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.437 4.507 -1.335 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.225 4.607 -2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.490 2.970 -1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.820 4.114 -0.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.474 2.460 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.276 2.338 -3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.330 1.803 -2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.911 3.020 -3.221 1.00 0.00 H new ATOM 379 N SER A 29 -6.347 7.267 -1.388 1.00 0.00 N ATOM 380 CA SER A 29 -5.872 8.367 -2.220 1.00 0.00 C ATOM 381 C SER A 29 -5.119 9.396 -1.382 1.00 0.00 C ATOM 382 O SER A 29 -3.944 9.672 -1.626 1.00 0.00 O ATOM 383 CB SER A 29 -7.046 9.037 -2.936 1.00 0.00 C ATOM 384 OG SER A 29 -6.591 9.912 -3.953 1.00 0.00 O ATOM 0 H SER A 29 -7.360 7.151 -1.381 1.00 0.00 H new ATOM 0 HA SER A 29 -5.188 7.958 -2.963 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.694 8.275 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.646 9.593 -2.215 1.00 0.00 H new ATOM 0 HG SER A 29 -7.360 10.326 -4.397 1.00 0.00 H new ATOM 390 N VAL A 30 -5.804 9.960 -0.393 1.00 0.00 N ATOM 391 CA VAL A 30 -5.201 10.958 0.482 1.00 0.00 C ATOM 392 C VAL A 30 -3.996 10.385 1.221 1.00 0.00 C ATOM 393 O VAL A 30 -3.166 11.127 1.746 1.00 0.00 O ATOM 394 CB VAL A 30 -6.216 11.488 1.512 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.558 12.501 2.438 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.418 12.099 0.809 1.00 0.00 C ATOM 0 H VAL A 30 -6.777 9.743 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.876 11.781 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.564 10.651 2.117 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.290 12.864 3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.732 12.027 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.180 13.338 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.125 12.468 1.552 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.090 12.925 0.178 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.902 11.342 0.192 1.00 0.00 H new ATOM 406 N HIS A 31 -3.907 9.059 1.257 1.00 0.00 N ATOM 407 CA HIS A 31 -2.803 8.385 1.931 1.00 0.00 C ATOM 408 C HIS A 31 -1.577 8.312 1.025 1.00 0.00 C ATOM 409 O HIS A 31 -0.501 8.791 1.382 1.00 0.00 O ATOM 410 CB HIS A 31 -3.220 6.978 2.357 1.00 0.00 C ATOM 411 CG HIS A 31 -2.086 6.000 2.389 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.084 6.041 3.335 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.800 4.950 1.585 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.229 5.059 3.110 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.641 4.382 2.054 1.00 0.00 N ATOM 0 H HIS A 31 -4.586 8.430 0.828 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.544 8.963 2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.675 7.027 3.346 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.985 6.612 1.672 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.376 4.620 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.656 4.846 3.691 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.174 3.569 1.652 1.00 0.00 H new ATOM 423 N GLN A 32 -1.749 7.710 -0.148 1.00 0.00 N ATOM 424 CA GLN A 32 -0.656 7.573 -1.103 1.00 0.00 C ATOM 425 C GLN A 32 0.165 8.856 -1.178 1.00 0.00 C ATOM 426 O GLN A 32 1.343 8.831 -1.537 1.00 0.00 O ATOM 427 CB GLN A 32 -1.202 7.222 -2.488 1.00 0.00 C ATOM 428 CG GLN A 32 -1.586 5.759 -2.638 1.00 0.00 C ATOM 429 CD GLN A 32 -2.425 5.499 -3.873 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.169 6.369 -4.327 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.310 4.297 -4.425 1.00 0.00 N ATOM 0 H GLN A 32 -2.634 7.310 -0.459 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.007 6.767 -0.761 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.076 7.841 -2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.452 7.471 -3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.681 5.153 -2.684 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.139 5.440 -1.754 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.681 3.606 -4.016 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.850 4.065 -5.258 1.00 0.00 H new ATOM 440 N ARG A 33 -0.463 9.976 -0.836 1.00 0.00 N ATOM 441 CA ARG A 33 0.209 11.269 -0.866 1.00 0.00 C ATOM 442 C ARG A 33 1.538 11.209 -0.118 1.00 0.00 C ATOM 443 O ARG A 33 2.543 11.756 -0.574 1.00 0.00 O ATOM 444 CB ARG A 33 -0.685 12.348 -0.252 1.00 0.00 C ATOM 445 CG ARG A 33 -1.931 12.645 -1.070 1.00 0.00 C ATOM 446 CD ARG A 33 -2.646 13.889 -0.566 1.00 0.00 C ATOM 447 NE ARG A 33 -2.040 15.114 -1.078 1.00 0.00 N ATOM 448 CZ ARG A 33 -1.066 15.769 -0.455 1.00 0.00 C ATOM 449 NH1 ARG A 33 -0.591 15.318 0.698 1.00 0.00 N ATOM 450 NH2 ARG A 33 -0.566 16.878 -0.985 1.00 0.00 N ATOM 0 H ARG A 33 -1.437 10.014 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 33 0.408 11.522 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.984 12.034 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.107 13.266 -0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.657 12.781 -2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.608 11.792 -1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.694 13.851 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.625 13.902 0.524 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.383 15.488 -1.963 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.973 14.466 1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.157 15.823 1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.929 17.228 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.182 17.380 -0.506 1.00 0.00 H new ATOM 464 N ILE A 34 1.534 10.541 1.030 1.00 0.00 N ATOM 465 CA ILE A 34 2.739 10.409 1.840 1.00 0.00 C ATOM 466 C ILE A 34 3.918 9.933 0.998 1.00 0.00 C ATOM 467 O ILE A 34 5.077 10.123 1.369 1.00 0.00 O ATOM 468 CB ILE A 34 2.527 9.428 3.008 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.368 8.000 2.481 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.312 9.835 3.828 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.231 6.964 3.575 1.00 0.00 C ATOM 0 H ILE A 34 0.711 10.083 1.420 1.00 0.00 H new ATOM 0 HA ILE A 34 2.959 11.398 2.242 1.00 0.00 H new ATOM 0 HB ILE A 34 3.404 9.461 3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.490 7.955 1.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.230 7.752 1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.175 9.132 4.650 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.463 10.837 4.229 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.426 9.828 3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.122 5.976 3.129 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.120 6.981 4.206 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.352 7.188 4.180 1.00 0.00 H new ATOM 483 N HIS A 35 3.615 9.314 -0.139 1.00 0.00 N ATOM 484 CA HIS A 35 4.650 8.812 -1.036 1.00 0.00 C ATOM 485 C HIS A 35 5.067 9.885 -2.037 1.00 0.00 C ATOM 486 O HIS A 35 5.484 9.577 -3.154 1.00 0.00 O ATOM 487 CB HIS A 35 4.153 7.571 -1.777 1.00 0.00 C ATOM 488 CG HIS A 35 3.429 6.598 -0.899 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.945 6.129 0.290 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.219 6.007 -1.042 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.085 5.290 0.840 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.029 5.199 0.052 1.00 0.00 N ATOM 0 H HIS A 35 2.661 9.148 -0.461 1.00 0.00 H new ATOM 0 HA HIS A 35 5.519 8.543 -0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.490 7.882 -2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.003 7.069 -2.238 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.849 6.389 0.684 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.532 6.145 -1.863 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.222 4.767 1.775 1.00 0.00 H new