USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 GLN :FLIP amide:sc= 0 F(o=-2.6,f=-0.23) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.231 K(o=-0.23,f=-0.83) USER MOD Set 2.1: A 15 CYS SG : rot -10:sc= 0.0516 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= 0.86 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -6.17! C(o=-13!,f=-17!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -7.38! C(o=-13!,f=-13!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -1.8 F(o=-3.5!,f=-1.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0141 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0196 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.444 F(o=-1.3,f=-0.44) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.980 -8.352 -5.673 1.00 0.00 N ATOM 103 CA ARG A 11 -7.637 -7.108 -6.054 1.00 0.00 C ATOM 104 C ARG A 11 -7.552 -6.888 -7.562 1.00 0.00 C ATOM 105 O ARG A 11 -6.562 -7.229 -8.209 1.00 0.00 O ATOM 106 CB ARG A 11 -7.003 -5.926 -5.319 1.00 0.00 C ATOM 107 CG ARG A 11 -7.294 -5.909 -3.827 1.00 0.00 C ATOM 108 CD ARG A 11 -6.368 -6.848 -3.069 1.00 0.00 C ATOM 109 NE ARG A 11 -6.800 -7.046 -1.688 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.176 -7.845 -0.830 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.098 -8.516 -1.208 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.631 -7.973 0.410 1.00 0.00 N ATOM 0 HA ARG A 11 -8.688 -7.180 -5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.924 -5.952 -5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.364 -4.998 -5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.179 -4.895 -3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.330 -6.199 -3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.331 -7.811 -3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.356 -6.444 -3.078 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.626 -6.543 -1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.745 -8.420 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.621 -9.129 -0.547 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.460 -7.458 0.705 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.151 -8.587 1.068 1.00 0.00 H new ATOM 126 N PRO A 12 -8.615 -6.305 -8.135 1.00 0.00 N ATOM 127 CA PRO A 12 -8.686 -6.026 -9.573 1.00 0.00 C ATOM 128 C PRO A 12 -7.727 -4.919 -9.996 1.00 0.00 C ATOM 129 O PRO A 12 -7.610 -4.604 -11.181 1.00 0.00 O ATOM 130 CB PRO A 12 -10.137 -5.585 -9.778 1.00 0.00 C ATOM 131 CG PRO A 12 -10.562 -5.055 -8.453 1.00 0.00 C ATOM 132 CD PRO A 12 -9.831 -5.873 -7.425 1.00 0.00 C ATOM 0 HA PRO A 12 -8.402 -6.892 -10.171 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.213 -4.822 -10.553 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.764 -6.420 -10.090 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.314 -3.998 -8.358 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.641 -5.142 -8.326 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.592 -5.285 -6.539 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.425 -6.724 -7.091 1.00 0.00 H new ATOM 140 N HIS A 13 -7.041 -4.331 -9.021 1.00 0.00 N ATOM 141 CA HIS A 13 -6.091 -3.259 -9.293 1.00 0.00 C ATOM 142 C HIS A 13 -4.731 -3.568 -8.675 1.00 0.00 C ATOM 143 O HIS A 13 -4.577 -3.566 -7.454 1.00 0.00 O ATOM 144 CB HIS A 13 -6.620 -1.930 -8.752 1.00 0.00 C ATOM 145 CG HIS A 13 -8.067 -1.693 -9.056 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.175 -1.906 -8.308 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.510 -1.178 -10.256 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.256 -1.518 -9.061 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.827 -1.082 -10.232 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.126 -4.579 -8.035 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.970 -3.180 -10.373 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.475 -1.903 -7.672 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.031 -1.115 -9.173 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -9.202 -2.284 -7.361 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.879 -0.897 -11.086 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.288 -1.562 -8.747 1.00 0.00 H new ATOM 157 N LYS A 14 -3.746 -3.834 -9.527 1.00 0.00 N ATOM 158 CA LYS A 14 -2.398 -4.145 -9.066 1.00 0.00 C ATOM 159 C LYS A 14 -1.379 -3.192 -9.682 1.00 0.00 C ATOM 160 O LYS A 14 -1.427 -2.904 -10.878 1.00 0.00 O ATOM 161 CB LYS A 14 -2.038 -5.591 -9.417 1.00 0.00 C ATOM 162 CG LYS A 14 -0.573 -5.924 -9.193 1.00 0.00 C ATOM 163 CD LYS A 14 -0.166 -7.180 -9.945 1.00 0.00 C ATOM 164 CE LYS A 14 1.290 -7.538 -9.685 1.00 0.00 C ATOM 165 NZ LYS A 14 1.588 -8.949 -10.054 1.00 0.00 N ATOM 0 H LYS A 14 -3.856 -3.840 -10.541 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.374 -4.024 -7.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.651 -6.265 -8.818 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.288 -5.776 -10.462 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.045 -5.087 -9.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.389 -6.061 -8.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.805 -8.010 -9.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.320 -7.032 -11.014 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.936 -6.870 -10.254 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.520 -7.382 -8.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.589 -9.154 -9.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.990 -9.588 -9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.393 -9.092 -11.066 1.00 0.00 H new ATOM 179 N CYS A 15 -0.456 -2.707 -8.858 1.00 0.00 N ATOM 180 CA CYS A 15 0.575 -1.787 -9.321 1.00 0.00 C ATOM 181 C CYS A 15 1.498 -2.468 -10.329 1.00 0.00 C ATOM 182 O CYS A 15 1.990 -3.569 -10.090 1.00 0.00 O ATOM 183 CB CYS A 15 1.392 -1.265 -8.137 1.00 0.00 C ATOM 184 SG CYS A 15 2.427 0.182 -8.528 1.00 0.00 S ATOM 0 H CYS A 15 -0.401 -2.936 -7.866 1.00 0.00 H new ATOM 0 HA CYS A 15 0.084 -0.947 -9.813 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.711 -1.003 -7.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.032 -2.067 -7.769 1.00 0.00 H new ATOM 0 HG CYS A 15 2.436 0.374 -9.814 1.00 0.00 H new ATOM 189 N ASN A 16 1.727 -1.802 -11.456 1.00 0.00 N ATOM 190 CA ASN A 16 2.590 -2.342 -12.501 1.00 0.00 C ATOM 191 C ASN A 16 4.009 -1.797 -12.370 1.00 0.00 C ATOM 192 O ASN A 16 4.781 -1.811 -13.328 1.00 0.00 O ATOM 193 CB ASN A 16 2.027 -2.002 -13.882 1.00 0.00 C ATOM 194 CG ASN A 16 0.969 -2.990 -14.334 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.965 -4.148 -13.914 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.064 -2.537 -15.193 1.00 0.00 N ATOM 0 H ASN A 16 1.327 -0.888 -11.669 1.00 0.00 H new ATOM 0 HA ASN A 16 2.624 -3.425 -12.386 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.599 -1.000 -13.860 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.839 -1.986 -14.609 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.673 -3.156 -15.531 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.105 -1.570 -15.515 1.00 0.00 H new ATOM 203 N GLU A 17 4.345 -1.317 -11.176 1.00 0.00 N ATOM 204 CA GLU A 17 5.671 -0.767 -10.921 1.00 0.00 C ATOM 205 C GLU A 17 6.384 -1.553 -9.824 1.00 0.00 C ATOM 206 O GLU A 17 7.590 -1.791 -9.898 1.00 0.00 O ATOM 207 CB GLU A 17 5.569 0.707 -10.523 1.00 0.00 C ATOM 208 CG GLU A 17 5.165 1.620 -11.668 1.00 0.00 C ATOM 209 CD GLU A 17 6.355 2.108 -12.472 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.386 1.405 -12.493 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.253 3.193 -13.081 1.00 0.00 O ATOM 0 H GLU A 17 3.718 -1.298 -10.372 1.00 0.00 H new ATOM 0 HA GLU A 17 6.252 -0.848 -11.839 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.843 0.807 -9.716 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.531 1.036 -10.129 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.479 1.088 -12.327 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.623 2.478 -11.270 1.00 0.00 H new ATOM 218 N CYS A 18 5.630 -1.953 -8.806 1.00 0.00 N ATOM 219 CA CYS A 18 6.187 -2.711 -7.692 1.00 0.00 C ATOM 220 C CYS A 18 5.422 -4.015 -7.485 1.00 0.00 C ATOM 221 O CYS A 18 6.019 -5.079 -7.324 1.00 0.00 O ATOM 222 CB CYS A 18 6.151 -1.876 -6.410 1.00 0.00 C ATOM 223 SG CYS A 18 4.486 -1.297 -5.948 1.00 0.00 S ATOM 0 H CYS A 18 4.630 -1.765 -8.729 1.00 0.00 H new ATOM 0 HA CYS A 18 7.223 -2.952 -7.931 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.558 -2.469 -5.591 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.804 -1.012 -6.533 1.00 0.00 H new ATOM 0 HG CYS A 18 3.887 -0.817 -6.997 1.00 0.00 H new ATOM 228 N GLY A 19 4.096 -3.924 -7.490 1.00 0.00 N ATOM 229 CA GLY A 19 3.270 -5.103 -7.302 1.00 0.00 C ATOM 230 C GLY A 19 2.123 -4.860 -6.342 1.00 0.00 C ATOM 231 O GLY A 19 1.100 -5.543 -6.399 1.00 0.00 O ATOM 0 H GLY A 19 3.578 -3.055 -7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.872 -5.421 -8.266 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.887 -5.919 -6.927 1.00 0.00 H new ATOM 235 N LYS A 20 2.291 -3.885 -5.455 1.00 0.00 N ATOM 236 CA LYS A 20 1.262 -3.553 -4.477 1.00 0.00 C ATOM 237 C LYS A 20 -0.089 -3.353 -5.156 1.00 0.00 C ATOM 238 O LYS A 20 -0.192 -2.650 -6.161 1.00 0.00 O ATOM 239 CB LYS A 20 1.650 -2.288 -3.708 1.00 0.00 C ATOM 240 CG LYS A 20 2.471 -2.563 -2.460 1.00 0.00 C ATOM 241 CD LYS A 20 3.032 -1.281 -1.868 1.00 0.00 C ATOM 242 CE LYS A 20 4.164 -1.566 -0.893 1.00 0.00 C ATOM 243 NZ LYS A 20 3.656 -2.069 0.414 1.00 0.00 N ATOM 0 H LYS A 20 3.131 -3.310 -5.393 1.00 0.00 H new ATOM 0 HA LYS A 20 1.178 -4.385 -3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.216 -1.631 -4.368 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.744 -1.752 -3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.850 -3.066 -1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.289 -3.241 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.394 -0.637 -2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.238 -0.737 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.841 -2.302 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.743 -0.656 -0.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.458 -2.252 1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.030 -1.356 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.125 -2.951 0.264 1.00 0.00 H new ATOM 257 N SER A 21 -1.123 -3.976 -4.600 1.00 0.00 N ATOM 258 CA SER A 21 -2.468 -3.868 -5.153 1.00 0.00 C ATOM 259 C SER A 21 -3.375 -3.065 -4.226 1.00 0.00 C ATOM 260 O SER A 21 -3.063 -2.868 -3.051 1.00 0.00 O ATOM 261 CB SER A 21 -3.060 -5.260 -5.384 1.00 0.00 C ATOM 262 OG SER A 21 -3.117 -5.997 -4.176 1.00 0.00 O ATOM 0 H SER A 21 -1.055 -4.561 -3.767 1.00 0.00 H new ATOM 0 HA SER A 21 -2.400 -3.346 -6.107 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.061 -5.167 -5.805 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.456 -5.799 -6.114 1.00 0.00 H new ATOM 0 HG SER A 21 -3.501 -6.882 -4.350 1.00 0.00 H new ATOM 268 N PHE A 22 -4.500 -2.603 -4.762 1.00 0.00 N ATOM 269 CA PHE A 22 -5.453 -1.820 -3.984 1.00 0.00 C ATOM 270 C PHE A 22 -6.887 -2.208 -4.330 1.00 0.00 C ATOM 271 O PHE A 22 -7.140 -2.834 -5.360 1.00 0.00 O ATOM 272 CB PHE A 22 -5.242 -0.325 -4.235 1.00 0.00 C ATOM 273 CG PHE A 22 -3.838 0.136 -3.964 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.787 -0.299 -4.756 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.570 1.004 -2.919 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.495 0.123 -4.510 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.279 1.431 -2.668 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.240 0.989 -3.464 1.00 0.00 C ATOM 0 H PHE A 22 -4.774 -2.757 -5.732 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.283 -2.032 -2.928 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.497 -0.099 -5.270 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.930 0.241 -3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.981 -0.976 -5.575 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.378 1.351 -2.293 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.685 -0.224 -5.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.083 2.109 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.231 1.320 -3.269 1.00 0.00 H new ATOM 288 N ILE A 23 -7.821 -1.833 -3.463 1.00 0.00 N ATOM 289 CA ILE A 23 -9.229 -2.141 -3.677 1.00 0.00 C ATOM 290 C ILE A 23 -9.860 -1.171 -4.671 1.00 0.00 C ATOM 291 O ILE A 23 -10.509 -1.586 -5.631 1.00 0.00 O ATOM 292 CB ILE A 23 -10.023 -2.094 -2.358 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.493 -3.146 -1.381 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.505 -2.309 -2.624 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.714 -2.787 0.071 1.00 0.00 C ATOM 0 H ILE A 23 -7.628 -1.315 -2.606 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.272 -3.152 -4.082 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.894 -1.110 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.978 -4.100 -1.589 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.426 -3.286 -1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.053 -2.273 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.873 -1.527 -3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.653 -3.282 -3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.314 -3.577 0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.206 -1.849 0.295 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.782 -2.676 0.260 1.00 0.00 H new ATOM 307 N GLN A 24 -9.661 0.122 -4.435 1.00 0.00 N ATOM 308 CA GLN A 24 -10.209 1.151 -5.311 1.00 0.00 C ATOM 309 C GLN A 24 -9.143 1.678 -6.266 1.00 0.00 C ATOM 310 O GLN A 24 -8.038 2.024 -5.848 1.00 0.00 O ATOM 311 CB GLN A 24 -10.783 2.302 -4.483 1.00 0.00 C ATOM 312 CG GLN A 24 -11.876 1.872 -3.519 1.00 0.00 C ATOM 313 CD GLN A 24 -12.732 3.033 -3.051 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.123 3.962 -2.324 1.00 0.00 O flip ATOM 315 NE2 GLN A 24 -13.927 3.094 -3.340 1.00 0.00 N flip ATOM 0 H GLN A 24 -9.125 0.482 -3.645 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.009 0.703 -5.901 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.976 2.770 -3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.182 3.060 -5.157 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.511 1.130 -4.003 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.422 1.388 -2.654 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.354 2.357 -3.901 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.490 3.881 -3.018 1.00 0.00 H new ATOM 324 N SER A 25 -9.481 1.735 -7.550 1.00 0.00 N ATOM 325 CA SER A 25 -8.551 2.215 -8.565 1.00 0.00 C ATOM 326 C SER A 25 -7.902 3.526 -8.130 1.00 0.00 C ATOM 327 O SER A 25 -6.687 3.693 -8.233 1.00 0.00 O ATOM 328 CB SER A 25 -9.275 2.409 -9.899 1.00 0.00 C ATOM 329 OG SER A 25 -10.356 3.315 -9.765 1.00 0.00 O ATOM 0 H SER A 25 -10.392 1.455 -7.912 1.00 0.00 H new ATOM 0 HA SER A 25 -7.769 1.466 -8.690 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.574 2.782 -10.646 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.644 1.449 -10.259 1.00 0.00 H new ATOM 0 HG SER A 25 -10.801 3.423 -10.631 1.00 0.00 H new ATOM 335 N ALA A 26 -8.722 4.452 -7.644 1.00 0.00 N ATOM 336 CA ALA A 26 -8.229 5.747 -7.192 1.00 0.00 C ATOM 337 C ALA A 26 -7.033 5.584 -6.260 1.00 0.00 C ATOM 338 O ALA A 26 -6.036 6.296 -6.382 1.00 0.00 O ATOM 339 CB ALA A 26 -9.340 6.522 -6.498 1.00 0.00 C ATOM 0 H ALA A 26 -9.731 4.329 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.901 6.309 -8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.958 7.487 -6.166 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.164 6.678 -7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.695 5.956 -5.637 1.00 0.00 H new ATOM 345 N HIS A 27 -7.140 4.643 -5.327 1.00 0.00 N ATOM 346 CA HIS A 27 -6.066 4.387 -4.373 1.00 0.00 C ATOM 347 C HIS A 27 -4.760 4.072 -5.096 1.00 0.00 C ATOM 348 O HIS A 27 -3.715 4.648 -4.791 1.00 0.00 O ATOM 349 CB HIS A 27 -6.443 3.229 -3.448 1.00 0.00 C ATOM 350 CG HIS A 27 -7.566 3.551 -2.512 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.358 2.586 -1.927 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.027 4.740 -2.058 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.259 3.167 -1.155 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.080 4.474 -1.217 1.00 0.00 N ATOM 0 H HIS A 27 -7.959 4.046 -5.211 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.921 5.287 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.722 2.367 -4.054 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.568 2.940 -2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.639 5.716 -2.310 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.014 2.659 -0.572 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.634 5.172 -0.721 1.00 0.00 H new ATOM 362 N LEU A 28 -4.827 3.156 -6.056 1.00 0.00 N ATOM 363 CA LEU A 28 -3.650 2.764 -6.823 1.00 0.00 C ATOM 364 C LEU A 28 -3.165 3.912 -7.701 1.00 0.00 C ATOM 365 O LEU A 28 -2.012 4.336 -7.606 1.00 0.00 O ATOM 366 CB LEU A 28 -3.964 1.542 -7.688 1.00 0.00 C ATOM 367 CG LEU A 28 -2.823 1.032 -8.569 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.693 0.482 -7.713 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.329 -0.030 -9.535 1.00 0.00 C ATOM 0 H LEU A 28 -5.684 2.671 -6.322 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.857 2.509 -6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.281 0.730 -7.033 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.811 1.784 -8.330 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.436 1.869 -9.151 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.890 0.124 -8.357 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.313 1.270 -7.063 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.065 -0.342 -7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.504 -0.382 -10.154 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.742 -0.867 -8.972 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.104 0.397 -10.172 1.00 0.00 H new ATOM 381 N ILE A 29 -4.052 4.414 -8.554 1.00 0.00 N ATOM 382 CA ILE A 29 -3.715 5.516 -9.446 1.00 0.00 C ATOM 383 C ILE A 29 -2.851 6.553 -8.737 1.00 0.00 C ATOM 384 O ILE A 29 -1.977 7.168 -9.347 1.00 0.00 O ATOM 385 CB ILE A 29 -4.979 6.204 -9.993 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.835 5.203 -10.773 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.600 7.385 -10.874 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.282 5.622 -10.908 1.00 0.00 C ATOM 0 H ILE A 29 -5.010 4.075 -8.646 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.155 5.089 -10.278 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.565 6.576 -9.152 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.409 5.071 -11.768 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.791 4.234 -10.276 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.504 7.861 -11.253 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.028 8.106 -10.290 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.996 7.035 -11.711 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.829 4.866 -11.472 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.724 5.727 -9.917 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.337 6.576 -11.432 1.00 0.00 H new ATOM 400 N GLN A 30 -3.102 6.741 -7.445 1.00 0.00 N ATOM 401 CA GLN A 30 -2.346 7.703 -6.653 1.00 0.00 C ATOM 402 C GLN A 30 -1.043 7.090 -6.150 1.00 0.00 C ATOM 403 O GLN A 30 -0.032 7.780 -6.016 1.00 0.00 O ATOM 404 CB GLN A 30 -3.184 8.191 -5.469 1.00 0.00 C ATOM 405 CG GLN A 30 -4.329 9.107 -5.871 1.00 0.00 C ATOM 406 CD GLN A 30 -3.954 10.050 -6.998 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.114 9.589 -8.233 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 -3.526 11.179 -6.761 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.823 6.240 -6.925 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.104 8.552 -7.293 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.589 7.328 -4.941 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.536 8.719 -4.769 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.183 8.502 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.645 9.689 -5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.419 11.492 -5.796 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.278 11.802 -7.530 1.00 0.00 H new ATOM 417 N HIS A 31 -1.075 5.791 -5.872 1.00 0.00 N ATOM 418 CA HIS A 31 0.104 5.085 -5.383 1.00 0.00 C ATOM 419 C HIS A 31 1.160 4.969 -6.478 1.00 0.00 C ATOM 420 O HIS A 31 2.356 5.095 -6.216 1.00 0.00 O ATOM 421 CB HIS A 31 -0.280 3.693 -4.880 1.00 0.00 C ATOM 422 CG HIS A 31 0.853 2.715 -4.900 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.745 2.576 -3.857 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.237 1.823 -5.843 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.630 1.641 -4.159 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.343 1.168 -5.359 1.00 0.00 N ATOM 0 H HIS A 31 -1.904 5.206 -5.977 1.00 0.00 H new ATOM 0 HA HIS A 31 0.523 5.659 -4.556 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.660 3.776 -3.862 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.094 3.306 -5.493 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.762 1.657 -6.799 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.448 1.319 -3.532 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.859 0.436 -5.847 1.00 0.00 H new ATOM 434 N GLN A 32 0.710 4.727 -7.705 1.00 0.00 N ATOM 435 CA GLN A 32 1.616 4.592 -8.839 1.00 0.00 C ATOM 436 C GLN A 32 2.485 5.836 -8.992 1.00 0.00 C ATOM 437 O GLN A 32 3.482 5.824 -9.715 1.00 0.00 O ATOM 438 CB GLN A 32 0.826 4.346 -10.125 1.00 0.00 C ATOM 439 CG GLN A 32 0.272 2.935 -10.239 1.00 0.00 C ATOM 440 CD GLN A 32 -0.486 2.708 -11.531 1.00 0.00 C ATOM 441 OE1 GLN A 32 -1.407 3.455 -11.864 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.103 1.672 -12.269 1.00 0.00 N ATOM 0 H GLN A 32 -0.277 4.620 -7.939 1.00 0.00 H new ATOM 0 HA GLN A 32 2.266 3.737 -8.652 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.001 5.056 -10.176 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.471 4.544 -10.981 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.092 2.220 -10.173 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.389 2.739 -9.395 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.665 1.079 -11.955 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.577 1.470 -13.149 1.00 0.00 H new ATOM 451 N ARG A 33 2.100 6.908 -8.308 1.00 0.00 N ATOM 452 CA ARG A 33 2.843 8.161 -8.369 1.00 0.00 C ATOM 453 C ARG A 33 4.143 8.062 -7.576 1.00 0.00 C ATOM 454 O ARG A 33 5.019 8.919 -7.693 1.00 0.00 O ATOM 455 CB ARG A 33 1.991 9.311 -7.829 1.00 0.00 C ATOM 456 CG ARG A 33 0.846 9.704 -8.749 1.00 0.00 C ATOM 457 CD ARG A 33 0.358 11.116 -8.460 1.00 0.00 C ATOM 458 NE ARG A 33 -0.906 11.406 -9.131 1.00 0.00 N ATOM 459 CZ ARG A 33 -1.311 12.634 -9.435 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.555 13.680 -9.130 1.00 0.00 N ATOM 461 NH2 ARG A 33 -2.475 12.818 -10.046 1.00 0.00 N ATOM 0 H ARG A 33 1.278 6.934 -7.705 1.00 0.00 H new ATOM 0 HA ARG A 33 3.088 8.358 -9.413 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.585 9.027 -6.858 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.629 10.179 -7.666 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.172 9.636 -9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.022 9.001 -8.627 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.235 11.244 -7.385 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.113 11.833 -8.782 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.511 10.623 -9.380 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.340 13.543 -8.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.869 14.622 -9.365 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.059 12.016 -10.282 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.785 13.761 -10.279 1.00 0.00 H new ATOM 475 N ILE A 34 4.259 7.012 -6.770 1.00 0.00 N ATOM 476 CA ILE A 34 5.452 6.801 -5.959 1.00 0.00 C ATOM 477 C ILE A 34 6.626 6.343 -6.816 1.00 0.00 C ATOM 478 O ILE A 34 7.775 6.355 -6.373 1.00 0.00 O ATOM 479 CB ILE A 34 5.202 5.760 -4.851 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.204 4.348 -5.439 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.885 6.045 -4.144 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.057 3.260 -4.398 1.00 0.00 C ATOM 0 H ILE A 34 3.542 6.295 -6.661 1.00 0.00 H new ATOM 0 HA ILE A 34 5.694 7.759 -5.499 1.00 0.00 H new ATOM 0 HB ILE A 34 6.006 5.829 -4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.391 4.262 -6.160 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.133 4.192 -5.987 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.722 5.301 -3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.920 7.038 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.068 6.000 -4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.067 2.286 -4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.884 3.319 -3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.114 3.390 -3.866 1.00 0.00 H new ATOM 494 N HIS A 35 6.331 5.940 -8.048 1.00 0.00 N ATOM 495 CA HIS A 35 7.363 5.479 -8.970 1.00 0.00 C ATOM 496 C HIS A 35 7.529 6.456 -10.131 1.00 0.00 C ATOM 497 O HIS A 35 8.649 6.775 -10.532 1.00 0.00 O ATOM 498 CB HIS A 35 7.016 4.089 -9.504 1.00 0.00 C ATOM 499 CG HIS A 35 6.548 3.140 -8.443 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.396 2.564 -7.521 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.311 2.668 -8.161 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.702 1.778 -6.718 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.434 1.824 -7.085 1.00 0.00 N ATOM 0 H HIS A 35 5.386 5.923 -8.431 1.00 0.00 H new ATOM 0 HA HIS A 35 8.305 5.425 -8.425 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.240 4.184 -10.263 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.893 3.668 -9.995 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.398 2.910 -8.685 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.103 1.197 -5.901 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.670 1.315 -6.641 1.00 0.00 H new