USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 173:sc= -6.15! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.488 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.197 K(o=-5.9,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.393 K(o=-5.9,f=-6.5) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0647 (180deg=-0.406) USER MOD Single : A 16 ASN : amide:sc= -0.157 K(o=-0.16,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.51! X(o=-3.5!,f=-3.3) USER MOD Single : A 36 SER OG : rot 61:sc= 0.484 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.532 -1.055 0.613 1.00 0.00 N ATOM 100 CA ARG A 11 15.233 0.175 -0.110 1.00 0.00 C ATOM 101 C ARG A 11 15.536 1.399 0.750 1.00 0.00 C ATOM 102 O ARG A 11 15.549 1.337 1.979 1.00 0.00 O ATOM 103 CB ARG A 11 13.766 0.194 -0.543 1.00 0.00 C ATOM 104 CG ARG A 11 13.459 -0.748 -1.696 1.00 0.00 C ATOM 105 CD ARG A 11 13.982 -0.201 -3.016 1.00 0.00 C ATOM 106 NE ARG A 11 15.348 -0.641 -3.288 1.00 0.00 N ATOM 107 CZ ARG A 11 15.644 -1.793 -3.879 1.00 0.00 C ATOM 108 NH1 ARG A 11 14.676 -2.616 -4.258 1.00 0.00 N ATOM 109 NH2 ARG A 11 16.912 -2.124 -4.092 1.00 0.00 N ATOM 0 HA ARG A 11 15.867 0.209 -0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.141 -0.073 0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.494 1.209 -0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.908 -1.722 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.382 -0.901 -1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.329 -0.524 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.949 0.888 -2.995 1.00 0.00 H new ATOM 0 HE ARG A 11 16.116 -0.031 -3.009 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.701 -2.365 -4.096 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.907 -3.500 -4.712 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.659 -1.493 -3.802 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.139 -3.009 -4.546 1.00 0.00 H new ATOM 123 N PRO A 12 15.788 2.539 0.089 1.00 0.00 N ATOM 124 CA PRO A 12 16.096 3.798 0.773 1.00 0.00 C ATOM 125 C PRO A 12 14.886 4.373 1.502 1.00 0.00 C ATOM 126 O PRO A 12 15.030 5.130 2.462 1.00 0.00 O ATOM 127 CB PRO A 12 16.523 4.726 -0.368 1.00 0.00 C ATOM 128 CG PRO A 12 15.848 4.175 -1.577 1.00 0.00 C ATOM 129 CD PRO A 12 15.790 2.686 -1.376 1.00 0.00 C ATOM 0 HA PRO A 12 16.856 3.668 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.216 5.755 -0.178 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.606 4.733 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.848 4.593 -1.690 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.402 4.425 -2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.895 2.255 -1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.646 2.186 -1.829 1.00 0.00 H new ATOM 137 N PHE A 13 13.695 4.009 1.040 1.00 0.00 N ATOM 138 CA PHE A 13 12.459 4.489 1.648 1.00 0.00 C ATOM 139 C PHE A 13 11.471 3.344 1.849 1.00 0.00 C ATOM 140 O PHE A 13 11.649 2.252 1.307 1.00 0.00 O ATOM 141 CB PHE A 13 11.827 5.577 0.778 1.00 0.00 C ATOM 142 CG PHE A 13 12.602 6.863 0.769 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.762 6.983 0.020 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.172 7.952 1.509 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.478 8.165 0.009 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.883 9.137 1.501 1.00 0.00 C ATOM 147 CZ PHE A 13 14.038 9.243 0.751 1.00 0.00 C ATOM 0 H PHE A 13 13.559 3.383 0.246 1.00 0.00 H new ATOM 0 HA PHE A 13 12.703 4.910 2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.739 5.208 -0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.816 5.774 1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.111 6.143 -0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.271 7.874 2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.380 8.245 -0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.536 9.979 2.081 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.596 10.168 0.745 1.00 0.00 H new ATOM 157 N LYS A 14 10.429 3.600 2.632 1.00 0.00 N ATOM 158 CA LYS A 14 9.410 2.593 2.906 1.00 0.00 C ATOM 159 C LYS A 14 8.092 3.247 3.306 1.00 0.00 C ATOM 160 O LYS A 14 8.076 4.344 3.865 1.00 0.00 O ATOM 161 CB LYS A 14 9.881 1.650 4.015 1.00 0.00 C ATOM 162 CG LYS A 14 8.790 0.730 4.535 1.00 0.00 C ATOM 163 CD LYS A 14 8.428 -0.337 3.515 1.00 0.00 C ATOM 164 CE LYS A 14 9.329 -1.556 3.641 1.00 0.00 C ATOM 165 NZ LYS A 14 9.095 -2.290 4.915 1.00 0.00 N ATOM 0 H LYS A 14 10.267 4.498 3.089 1.00 0.00 H new ATOM 0 HA LYS A 14 9.248 2.019 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.706 1.045 3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.270 2.242 4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.123 0.255 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.904 1.316 4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.389 -0.636 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.511 0.076 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.154 -2.225 2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.372 -1.244 3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.423 -3.272 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.619 -1.826 5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.079 -2.285 5.137 1.00 0.00 H new ATOM 179 N CYS A 15 6.988 2.567 3.016 1.00 0.00 N ATOM 180 CA CYS A 15 5.664 3.081 3.347 1.00 0.00 C ATOM 181 C CYS A 15 5.241 2.638 4.744 1.00 0.00 C ATOM 182 O CYS A 15 5.233 1.447 5.053 1.00 0.00 O ATOM 183 CB CYS A 15 4.637 2.605 2.317 1.00 0.00 C ATOM 184 SG CYS A 15 2.918 3.054 2.718 1.00 0.00 S ATOM 0 H CYS A 15 6.984 1.658 2.552 1.00 0.00 H new ATOM 0 HA CYS A 15 5.710 4.170 3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.893 3.024 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.706 1.521 2.225 1.00 0.00 H new ATOM 0 HG CYS A 15 2.145 2.747 1.719 1.00 0.00 H new ATOM 189 N ASN A 16 4.891 3.606 5.585 1.00 0.00 N ATOM 190 CA ASN A 16 4.467 3.316 6.950 1.00 0.00 C ATOM 191 C ASN A 16 2.976 2.999 7.002 1.00 0.00 C ATOM 192 O ASN A 16 2.323 3.202 8.025 1.00 0.00 O ATOM 193 CB ASN A 16 4.780 4.501 7.866 1.00 0.00 C ATOM 194 CG ASN A 16 6.158 4.401 8.491 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.918 3.476 8.201 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.488 5.356 9.352 1.00 0.00 N ATOM 0 H ASN A 16 4.893 4.597 5.345 1.00 0.00 H new ATOM 0 HA ASN A 16 5.018 2.442 7.296 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.710 5.427 7.295 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.030 4.555 8.655 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.403 5.342 9.803 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.827 6.104 9.563 1.00 0.00 H new ATOM 203 N GLU A 17 2.444 2.500 5.890 1.00 0.00 N ATOM 204 CA GLU A 17 1.029 2.155 5.809 1.00 0.00 C ATOM 205 C GLU A 17 0.846 0.656 5.589 1.00 0.00 C ATOM 206 O GLU A 17 0.158 -0.016 6.358 1.00 0.00 O ATOM 207 CB GLU A 17 0.356 2.934 4.677 1.00 0.00 C ATOM 208 CG GLU A 17 0.775 4.393 4.609 1.00 0.00 C ATOM 209 CD GLU A 17 0.071 5.251 5.642 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.124 5.002 5.905 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.715 6.171 6.189 1.00 0.00 O ATOM 0 H GLU A 17 2.971 2.326 5.034 1.00 0.00 H new ATOM 0 HA GLU A 17 0.560 2.425 6.755 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.590 2.453 3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.725 2.881 4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.853 4.465 4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.563 4.782 3.613 1.00 0.00 H new ATOM 218 N CYS A 18 1.466 0.139 4.534 1.00 0.00 N ATOM 219 CA CYS A 18 1.372 -1.279 4.210 1.00 0.00 C ATOM 220 C CYS A 18 2.730 -1.960 4.351 1.00 0.00 C ATOM 221 O CYS A 18 2.833 -3.051 4.912 1.00 0.00 O ATOM 222 CB CYS A 18 0.841 -1.465 2.787 1.00 0.00 C ATOM 223 SG CYS A 18 1.820 -0.608 1.511 1.00 0.00 S ATOM 0 H CYS A 18 2.040 0.682 3.888 1.00 0.00 H new ATOM 0 HA CYS A 18 0.678 -1.741 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.816 -2.530 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.187 -1.105 2.744 1.00 0.00 H new ATOM 0 HG CYS A 18 1.295 -0.826 0.342 1.00 0.00 H new ATOM 228 N GLY A 19 3.769 -1.309 3.839 1.00 0.00 N ATOM 229 CA GLY A 19 5.107 -1.866 3.918 1.00 0.00 C ATOM 230 C GLY A 19 5.774 -1.967 2.561 1.00 0.00 C ATOM 231 O GLY A 19 6.572 -2.872 2.319 1.00 0.00 O ATOM 0 H GLY A 19 3.709 -0.405 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.717 -1.245 4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.059 -2.857 4.370 1.00 0.00 H new ATOM 235 N LYS A 20 5.446 -1.036 1.671 1.00 0.00 N ATOM 236 CA LYS A 20 6.018 -1.023 0.330 1.00 0.00 C ATOM 237 C LYS A 20 7.257 -0.135 0.276 1.00 0.00 C ATOM 238 O LYS A 20 7.303 0.923 0.904 1.00 0.00 O ATOM 239 CB LYS A 20 4.982 -0.533 -0.684 1.00 0.00 C ATOM 240 CG LYS A 20 5.528 -0.401 -2.095 1.00 0.00 C ATOM 241 CD LYS A 20 5.841 -1.758 -2.702 1.00 0.00 C ATOM 242 CE LYS A 20 4.576 -2.478 -3.141 1.00 0.00 C ATOM 243 NZ LYS A 20 4.869 -3.830 -3.694 1.00 0.00 N ATOM 0 H LYS A 20 4.786 -0.280 1.855 1.00 0.00 H new ATOM 0 HA LYS A 20 6.311 -2.042 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.139 -1.224 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.598 0.434 -0.360 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.802 0.119 -2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.431 0.209 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.504 -1.631 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.374 -2.369 -1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.899 -2.572 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.062 -1.881 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.980 -4.287 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.495 -3.739 -4.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.337 -4.408 -2.967 1.00 0.00 H new ATOM 257 N GLY A 21 8.260 -0.571 -0.480 1.00 0.00 N ATOM 258 CA GLY A 21 9.485 0.198 -0.603 1.00 0.00 C ATOM 259 C GLY A 21 9.778 0.597 -2.035 1.00 0.00 C ATOM 260 O GLY A 21 9.374 -0.090 -2.974 1.00 0.00 O ATOM 0 H GLY A 21 8.246 -1.443 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.411 1.094 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.318 -0.387 -0.215 1.00 0.00 H new ATOM 264 N PHE A 22 10.481 1.712 -2.205 1.00 0.00 N ATOM 265 CA PHE A 22 10.825 2.203 -3.534 1.00 0.00 C ATOM 266 C PHE A 22 12.278 2.668 -3.583 1.00 0.00 C ATOM 267 O PHE A 22 12.875 2.984 -2.555 1.00 0.00 O ATOM 268 CB PHE A 22 9.897 3.353 -3.932 1.00 0.00 C ATOM 269 CG PHE A 22 8.440 2.989 -3.889 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.795 2.800 -2.677 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.716 2.838 -5.060 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.455 2.464 -2.635 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.375 2.503 -5.024 1.00 0.00 C ATOM 274 CZ PHE A 22 5.744 2.317 -3.810 1.00 0.00 C ATOM 0 H PHE A 22 10.823 2.292 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 22 10.700 1.382 -4.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.072 4.198 -3.266 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.151 3.683 -4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.346 2.917 -1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.204 2.984 -6.012 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.964 2.317 -1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.822 2.387 -5.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.696 2.057 -3.779 1.00 0.00 H new ATOM 284 N GLY A 23 12.841 2.705 -4.787 1.00 0.00 N ATOM 285 CA GLY A 23 14.219 3.130 -4.949 1.00 0.00 C ATOM 286 C GLY A 23 14.380 4.632 -4.824 1.00 0.00 C ATOM 287 O GLY A 23 15.357 5.112 -4.249 1.00 0.00 O ATOM 0 H GLY A 23 12.367 2.448 -5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.839 2.638 -4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.583 2.808 -5.925 1.00 0.00 H new ATOM 291 N ARG A 24 13.421 5.376 -5.364 1.00 0.00 N ATOM 292 CA ARG A 24 13.463 6.833 -5.313 1.00 0.00 C ATOM 293 C ARG A 24 12.432 7.371 -4.325 1.00 0.00 C ATOM 294 O ARG A 24 11.359 6.792 -4.154 1.00 0.00 O ATOM 295 CB ARG A 24 13.210 7.421 -6.702 1.00 0.00 C ATOM 296 CG ARG A 24 14.281 7.063 -7.719 1.00 0.00 C ATOM 297 CD ARG A 24 13.821 7.356 -9.139 1.00 0.00 C ATOM 298 NE ARG A 24 13.677 8.789 -9.383 1.00 0.00 N ATOM 299 CZ ARG A 24 13.740 9.339 -10.590 1.00 0.00 C ATOM 300 NH1 ARG A 24 13.944 8.580 -11.658 1.00 0.00 N ATOM 301 NH2 ARG A 24 13.599 10.651 -10.731 1.00 0.00 N ATOM 0 H ARG A 24 12.605 4.994 -5.842 1.00 0.00 H new ATOM 0 HA ARG A 24 14.455 7.132 -4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.244 7.070 -7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.145 8.506 -6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.189 7.627 -7.506 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.533 6.006 -7.628 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.538 6.938 -9.846 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.868 6.860 -9.321 1.00 0.00 H new ATOM 0 HE ARG A 24 13.519 9.401 -8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.053 7.571 -11.553 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.992 9.005 -12.584 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.442 11.238 -9.912 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.648 11.072 -11.659 1.00 0.00 H new ATOM 315 N ARG A 25 12.766 8.483 -3.677 1.00 0.00 N ATOM 316 CA ARG A 25 11.870 9.099 -2.705 1.00 0.00 C ATOM 317 C ARG A 25 10.533 9.456 -3.348 1.00 0.00 C ATOM 318 O ARG A 25 9.486 8.946 -2.950 1.00 0.00 O ATOM 319 CB ARG A 25 12.513 10.353 -2.110 1.00 0.00 C ATOM 320 CG ARG A 25 11.508 11.416 -1.699 1.00 0.00 C ATOM 321 CD ARG A 25 10.452 10.852 -0.761 1.00 0.00 C ATOM 322 NE ARG A 25 9.921 11.870 0.141 1.00 0.00 N ATOM 323 CZ ARG A 25 9.372 11.594 1.318 1.00 0.00 C ATOM 324 NH1 ARG A 25 9.283 10.338 1.734 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.911 12.575 2.083 1.00 0.00 N ATOM 0 H ARG A 25 13.650 8.975 -3.807 1.00 0.00 H new ATOM 0 HA ARG A 25 11.689 8.378 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.105 10.069 -1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.202 10.779 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.028 12.240 -1.210 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.026 11.825 -2.587 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.637 10.426 -1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.883 10.039 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 25 9.975 12.846 -0.149 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.637 9.581 1.149 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.861 10.129 2.639 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.978 13.543 1.767 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.489 12.362 2.987 1.00 0.00 H new ATOM 339 N SER A 26 10.577 10.335 -4.344 1.00 0.00 N ATOM 340 CA SER A 26 9.369 10.763 -5.039 1.00 0.00 C ATOM 341 C SER A 26 8.566 9.561 -5.525 1.00 0.00 C ATOM 342 O SER A 26 7.335 9.589 -5.548 1.00 0.00 O ATOM 343 CB SER A 26 9.729 11.663 -6.224 1.00 0.00 C ATOM 344 OG SER A 26 8.673 11.709 -7.168 1.00 0.00 O ATOM 0 H SER A 26 11.436 10.764 -4.688 1.00 0.00 H new ATOM 0 HA SER A 26 8.756 11.327 -4.336 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.946 12.670 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.635 11.293 -6.704 1.00 0.00 H new ATOM 0 HG SER A 26 8.927 12.291 -7.914 1.00 0.00 H new ATOM 350 N HIS A 27 9.272 8.504 -5.914 1.00 0.00 N ATOM 351 CA HIS A 27 8.626 7.289 -6.399 1.00 0.00 C ATOM 352 C HIS A 27 7.680 6.719 -5.347 1.00 0.00 C ATOM 353 O HIS A 27 6.643 6.141 -5.677 1.00 0.00 O ATOM 354 CB HIS A 27 9.676 6.244 -6.777 1.00 0.00 C ATOM 355 CG HIS A 27 10.115 6.326 -8.207 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.727 5.281 -8.867 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.027 7.336 -9.103 1.00 0.00 C ATOM 358 CE1 HIS A 27 10.997 5.646 -10.108 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.583 6.889 -10.277 1.00 0.00 N ATOM 0 H HIS A 27 10.291 8.464 -5.903 1.00 0.00 H new ATOM 0 HA HIS A 27 8.044 7.545 -7.284 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.546 6.365 -6.131 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.272 5.250 -6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.599 8.312 -8.928 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.475 5.032 -10.857 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.663 7.429 -11.139 1.00 0.00 H new ATOM 367 N LEU A 28 8.043 6.885 -4.080 1.00 0.00 N ATOM 368 CA LEU A 28 7.226 6.387 -2.979 1.00 0.00 C ATOM 369 C LEU A 28 6.130 7.385 -2.618 1.00 0.00 C ATOM 370 O LEU A 28 4.963 7.018 -2.484 1.00 0.00 O ATOM 371 CB LEU A 28 8.101 6.109 -1.755 1.00 0.00 C ATOM 372 CG LEU A 28 7.386 6.118 -0.403 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.607 4.827 -0.203 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.385 6.321 0.727 1.00 0.00 C ATOM 0 H LEU A 28 8.897 7.360 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 28 6.754 5.458 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.576 5.137 -1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.898 6.852 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 28 6.681 6.949 -0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.105 4.851 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.865 4.723 -0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.292 3.980 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.859 6.325 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.114 5.511 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.898 7.273 0.592 1.00 0.00 H new ATOM 386 N ALA A 29 6.514 8.648 -2.465 1.00 0.00 N ATOM 387 CA ALA A 29 5.564 9.699 -2.125 1.00 0.00 C ATOM 388 C ALA A 29 4.216 9.460 -2.799 1.00 0.00 C ATOM 389 O ALA A 29 3.165 9.641 -2.186 1.00 0.00 O ATOM 390 CB ALA A 29 6.119 11.060 -2.519 1.00 0.00 C ATOM 0 H ALA A 29 7.477 8.968 -2.571 1.00 0.00 H new ATOM 0 HA ALA A 29 5.410 9.680 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.399 11.836 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.053 11.240 -1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.303 11.081 -3.593 1.00 0.00 H new ATOM 396 N GLY A 30 4.256 9.054 -4.064 1.00 0.00 N ATOM 397 CA GLY A 30 3.032 8.798 -4.800 1.00 0.00 C ATOM 398 C GLY A 30 2.282 7.589 -4.275 1.00 0.00 C ATOM 399 O GLY A 30 1.052 7.586 -4.226 1.00 0.00 O ATOM 0 H GLY A 30 5.114 8.898 -4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.387 9.675 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.270 8.645 -5.853 1.00 0.00 H new ATOM 403 N HIS A 31 3.025 6.559 -3.883 1.00 0.00 N ATOM 404 CA HIS A 31 2.422 5.337 -3.360 1.00 0.00 C ATOM 405 C HIS A 31 1.509 5.645 -2.177 1.00 0.00 C ATOM 406 O HIS A 31 0.627 4.856 -1.838 1.00 0.00 O ATOM 407 CB HIS A 31 3.508 4.348 -2.938 1.00 0.00 C ATOM 408 CG HIS A 31 2.979 3.153 -2.207 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.438 2.058 -2.848 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.910 2.883 -0.882 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.058 1.167 -1.949 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.334 1.644 -0.748 1.00 0.00 N ATOM 0 H HIS A 31 4.044 6.546 -3.917 1.00 0.00 H new ATOM 0 HA HIS A 31 1.822 4.889 -4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.046 4.012 -3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.229 4.862 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.246 3.523 -0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.600 0.212 -2.160 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.149 1.169 0.135 1.00 0.00 H new ATOM 420 N LEU A 32 1.728 6.796 -1.551 1.00 0.00 N ATOM 421 CA LEU A 32 0.926 7.209 -0.405 1.00 0.00 C ATOM 422 C LEU A 32 -0.266 8.050 -0.848 1.00 0.00 C ATOM 423 O LEU A 32 -1.308 8.064 -0.192 1.00 0.00 O ATOM 424 CB LEU A 32 1.783 8.000 0.585 1.00 0.00 C ATOM 425 CG LEU A 32 2.983 7.259 1.175 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.711 5.764 1.234 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.238 7.543 0.362 1.00 0.00 C ATOM 0 H LEU A 32 2.455 7.460 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 32 0.551 6.311 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.146 8.898 0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.145 8.329 1.405 1.00 0.00 H new ATOM 0 HG LEU A 32 3.144 7.619 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.576 5.253 1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.838 5.577 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.523 5.388 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.082 7.007 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.088 7.212 -0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.444 8.613 0.372 1.00 0.00 H new ATOM 439 N ARG A 33 -0.107 8.749 -1.967 1.00 0.00 N ATOM 440 CA ARG A 33 -1.170 9.593 -2.500 1.00 0.00 C ATOM 441 C ARG A 33 -2.469 8.805 -2.641 1.00 0.00 C ATOM 442 O ARG A 33 -3.559 9.344 -2.443 1.00 0.00 O ATOM 443 CB ARG A 33 -0.761 10.170 -3.856 1.00 0.00 C ATOM 444 CG ARG A 33 -0.002 11.483 -3.755 1.00 0.00 C ATOM 445 CD ARG A 33 0.070 12.190 -5.100 1.00 0.00 C ATOM 446 NE ARG A 33 -1.059 13.094 -5.303 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.498 13.463 -6.501 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.908 13.006 -7.597 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.531 14.290 -6.605 1.00 0.00 N ATOM 0 H ARG A 33 0.748 8.748 -2.523 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.336 10.412 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.142 9.442 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.655 10.322 -4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.490 12.132 -3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.007 11.294 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.001 12.753 -5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.089 11.449 -5.899 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.536 13.462 -4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.115 12.369 -7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.247 13.291 -8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.988 14.643 -5.764 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.867 14.573 -7.526 1.00 0.00 H new ATOM 463 N LEU A 34 -2.346 7.528 -2.983 1.00 0.00 N ATOM 464 CA LEU A 34 -3.511 6.665 -3.152 1.00 0.00 C ATOM 465 C LEU A 34 -4.107 6.286 -1.800 1.00 0.00 C ATOM 466 O LEU A 34 -5.318 6.097 -1.674 1.00 0.00 O ATOM 467 CB LEU A 34 -3.127 5.403 -3.925 1.00 0.00 C ATOM 468 CG LEU A 34 -1.952 4.602 -3.363 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.431 3.628 -2.298 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.229 3.862 -4.479 1.00 0.00 C ATOM 0 H LEU A 34 -1.452 7.066 -3.149 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.262 7.216 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.998 4.749 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.889 5.687 -4.950 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.251 5.297 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.581 3.067 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.903 4.180 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.153 2.938 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.396 3.297 -4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.921 3.178 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.852 4.580 -5.207 1.00 0.00 H new ATOM 482 N HIS A 35 -3.250 6.178 -0.790 1.00 0.00 N ATOM 483 CA HIS A 35 -3.692 5.824 0.554 1.00 0.00 C ATOM 484 C HIS A 35 -4.676 6.859 1.093 1.00 0.00 C ATOM 485 O HIS A 35 -5.615 6.521 1.813 1.00 0.00 O ATOM 486 CB HIS A 35 -2.492 5.707 1.495 1.00 0.00 C ATOM 487 CG HIS A 35 -1.910 4.328 1.552 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.634 3.220 1.938 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.664 3.881 1.267 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.859 2.152 1.891 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.658 2.525 1.486 1.00 0.00 N ATOM 0 H HIS A 35 -2.245 6.331 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.198 4.860 0.501 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.719 6.406 1.174 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.796 6.006 2.498 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.170 4.479 0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.156 1.144 2.141 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.143 1.907 1.357 1.00 0.00 H new ATOM 499 N SER A 36 -4.452 8.121 0.739 1.00 0.00 N ATOM 500 CA SER A 36 -5.316 9.206 1.190 1.00 0.00 C ATOM 501 C SER A 36 -6.181 9.723 0.045 1.00 0.00 C ATOM 502 O SER A 36 -6.402 10.928 -0.085 1.00 0.00 O ATOM 503 CB SER A 36 -4.477 10.347 1.767 1.00 0.00 C ATOM 504 OG SER A 36 -3.875 11.109 0.736 1.00 0.00 O ATOM 0 H SER A 36 -3.680 8.417 0.142 1.00 0.00 H new ATOM 0 HA SER A 36 -5.971 8.817 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.107 10.992 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.705 9.941 2.421 1.00 0.00 H new ATOM 0 HG SER A 36 -4.572 11.503 0.171 1.00 0.00 H new