USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 120:sc= 0.121 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -1.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.55 K(o=-12,f=-14) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -8.21! C(o=-12!,f=-14!) USER MOD Single : A 13 HIS : no HD1:sc= -2.62 X(o=-2.6,f=-2.6!) USER MOD Single : A 14 GLN : amide:sc= -0.414 K(o=-0.41,f=-3.5!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0115 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.024 USER MOD Single : A 27 HIS : no HD1:sc= -3.45! C(o=-3.4!,f=-3.6!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.934 -0.574 -1.347 1.00 0.00 N ATOM 136 CA HIS A 13 -7.873 0.354 -1.725 1.00 0.00 C ATOM 137 C HIS A 13 -6.509 -0.173 -1.289 1.00 0.00 C ATOM 138 O HIS A 13 -6.299 -0.481 -0.116 1.00 0.00 O ATOM 139 CB HIS A 13 -8.124 1.728 -1.104 1.00 0.00 C ATOM 140 CG HIS A 13 -9.563 2.142 -1.125 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.097 2.959 -2.099 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.582 1.844 -0.285 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.382 3.148 -1.856 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.701 2.482 -0.761 1.00 0.00 N ATOM 0 HA HIS A 13 -7.876 0.448 -2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.772 1.721 -0.073 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.533 2.472 -1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.525 1.221 0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.057 3.745 -2.451 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.628 2.447 -0.338 1.00 0.00 H new ATOM 152 N GLN A 14 -5.588 -0.275 -2.241 1.00 0.00 N ATOM 153 CA GLN A 14 -4.245 -0.767 -1.955 1.00 0.00 C ATOM 154 C GLN A 14 -3.201 0.309 -2.234 1.00 0.00 C ATOM 155 O GLN A 14 -3.308 1.056 -3.207 1.00 0.00 O ATOM 156 CB GLN A 14 -3.947 -2.013 -2.791 1.00 0.00 C ATOM 157 CG GLN A 14 -2.832 -2.875 -2.220 1.00 0.00 C ATOM 158 CD GLN A 14 -3.337 -3.894 -1.217 1.00 0.00 C ATOM 159 OE1 GLN A 14 -4.544 -4.078 -1.057 1.00 0.00 O ATOM 160 NE2 GLN A 14 -2.414 -4.562 -0.536 1.00 0.00 N ATOM 0 H GLN A 14 -5.746 -0.024 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.198 -1.028 -0.898 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.854 -2.612 -2.871 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.677 -1.707 -3.802 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.325 -3.393 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.092 -2.234 -1.740 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.425 -4.377 -0.701 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.694 -5.260 0.153 1.00 0.00 H new ATOM 169 N CYS A 15 -2.191 0.384 -1.373 1.00 0.00 N ATOM 170 CA CYS A 15 -1.127 1.368 -1.526 1.00 0.00 C ATOM 171 C CYS A 15 -0.157 0.955 -2.629 1.00 0.00 C ATOM 172 O CYS A 15 -0.148 -0.197 -3.063 1.00 0.00 O ATOM 173 CB CYS A 15 -0.372 1.542 -0.206 1.00 0.00 C ATOM 174 SG CYS A 15 0.760 2.969 -0.180 1.00 0.00 S ATOM 0 H CYS A 15 -2.088 -0.226 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.582 2.318 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.095 1.651 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.198 0.635 -0.004 1.00 0.00 H new ATOM 0 HG CYS A 15 0.406 3.786 0.767 1.00 0.00 H new ATOM 179 N HIS A 16 0.659 1.903 -3.078 1.00 0.00 N ATOM 180 CA HIS A 16 1.634 1.638 -4.130 1.00 0.00 C ATOM 181 C HIS A 16 3.057 1.795 -3.603 1.00 0.00 C ATOM 182 O HIS A 16 4.007 1.282 -4.194 1.00 0.00 O ATOM 183 CB HIS A 16 1.408 2.580 -5.313 1.00 0.00 C ATOM 184 CG HIS A 16 2.193 2.208 -6.533 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.035 1.008 -7.193 1.00 0.00 N ATOM 186 CD2 HIS A 16 3.146 2.887 -7.213 1.00 0.00 C ATOM 187 CE1 HIS A 16 2.858 0.964 -8.225 1.00 0.00 C ATOM 188 NE2 HIS A 16 3.543 2.093 -8.260 1.00 0.00 N ATOM 0 H HIS A 16 0.665 2.862 -2.730 1.00 0.00 H new ATOM 0 HA HIS A 16 1.501 0.609 -4.465 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.347 2.589 -5.562 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.674 3.594 -5.015 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.524 3.871 -6.976 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.955 0.144 -8.922 1.00 0.00 H new ATOM 0 HE2 HIS A 16 4.252 2.335 -8.952 1.00 0.00 H new ATOM 196 N GLU A 17 3.196 2.508 -2.490 1.00 0.00 N ATOM 197 CA GLU A 17 4.504 2.734 -1.886 1.00 0.00 C ATOM 198 C GLU A 17 4.983 1.489 -1.145 1.00 0.00 C ATOM 199 O GLU A 17 6.156 1.122 -1.218 1.00 0.00 O ATOM 200 CB GLU A 17 4.449 3.923 -0.925 1.00 0.00 C ATOM 201 CG GLU A 17 3.695 5.120 -1.480 1.00 0.00 C ATOM 202 CD GLU A 17 4.390 5.744 -2.674 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.311 6.560 -2.463 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.012 5.418 -3.819 1.00 0.00 O ATOM 0 H GLU A 17 2.419 2.939 -1.988 1.00 0.00 H new ATOM 0 HA GLU A 17 5.211 2.955 -2.685 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.977 3.606 0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.466 4.227 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.691 4.810 -1.770 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.583 5.870 -0.697 1.00 0.00 H new ATOM 211 N CYS A 18 4.067 0.843 -0.431 1.00 0.00 N ATOM 212 CA CYS A 18 4.394 -0.360 0.324 1.00 0.00 C ATOM 213 C CYS A 18 3.543 -1.540 -0.137 1.00 0.00 C ATOM 214 O CYS A 18 4.019 -2.673 -0.205 1.00 0.00 O ATOM 215 CB CYS A 18 4.184 -0.120 1.821 1.00 0.00 C ATOM 216 SG CYS A 18 2.488 0.376 2.264 1.00 0.00 S ATOM 0 H CYS A 18 3.092 1.133 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 18 5.442 -0.598 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.438 -1.031 2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.876 0.653 2.155 1.00 0.00 H new ATOM 0 HG CYS A 18 2.041 1.225 1.387 1.00 0.00 H new ATOM 221 N GLY A 19 2.282 -1.265 -0.454 1.00 0.00 N ATOM 222 CA GLY A 19 1.385 -2.313 -0.905 1.00 0.00 C ATOM 223 C GLY A 19 0.444 -2.782 0.188 1.00 0.00 C ATOM 224 O GLY A 19 0.064 -3.952 0.229 1.00 0.00 O ATOM 0 H GLY A 19 1.865 -0.335 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.802 -1.949 -1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.971 -3.159 -1.263 1.00 0.00 H new ATOM 228 N ARG A 20 0.070 -1.867 1.076 1.00 0.00 N ATOM 229 CA ARG A 20 -0.829 -2.194 2.176 1.00 0.00 C ATOM 230 C ARG A 20 -2.278 -2.236 1.700 1.00 0.00 C ATOM 231 O ARG A 20 -2.573 -1.920 0.548 1.00 0.00 O ATOM 232 CB ARG A 20 -0.682 -1.172 3.305 1.00 0.00 C ATOM 233 CG ARG A 20 0.372 -1.549 4.334 1.00 0.00 C ATOM 234 CD ARG A 20 0.025 -1.005 5.711 1.00 0.00 C ATOM 235 NE ARG A 20 -0.901 -1.877 6.427 1.00 0.00 N ATOM 236 CZ ARG A 20 -1.055 -1.861 7.746 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.347 -1.022 8.489 1.00 0.00 N ATOM 238 NH2 ARG A 20 -1.919 -2.686 8.325 1.00 0.00 N ATOM 0 H ARG A 20 0.375 -0.894 1.055 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.559 -3.181 2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.428 -0.203 2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.643 -1.057 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.463 -2.634 4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.342 -1.161 4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.938 -0.888 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.417 -0.014 5.608 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.461 -2.535 5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.318 -0.387 8.048 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.467 -1.012 9.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.465 -3.333 7.757 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.036 -2.673 9.338 1.00 0.00 H new ATOM 252 N GLY A 21 -3.179 -2.628 2.596 1.00 0.00 N ATOM 253 CA GLY A 21 -4.586 -2.705 2.248 1.00 0.00 C ATOM 254 C GLY A 21 -5.475 -2.037 3.278 1.00 0.00 C ATOM 255 O GLY A 21 -5.356 -2.299 4.475 1.00 0.00 O ATOM 0 H GLY A 21 -2.960 -2.893 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.743 -2.235 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.875 -3.751 2.146 1.00 0.00 H new ATOM 259 N PHE A 22 -6.368 -1.169 2.813 1.00 0.00 N ATOM 260 CA PHE A 22 -7.280 -0.459 3.703 1.00 0.00 C ATOM 261 C PHE A 22 -8.713 -0.535 3.186 1.00 0.00 C ATOM 262 O PHE A 22 -8.983 -0.238 2.022 1.00 0.00 O ATOM 263 CB PHE A 22 -6.853 1.003 3.843 1.00 0.00 C ATOM 264 CG PHE A 22 -5.399 1.174 4.180 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.433 1.120 3.188 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.998 1.389 5.489 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.095 1.275 3.496 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.661 1.545 5.803 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.708 1.490 4.805 1.00 0.00 C ATOM 0 H PHE A 22 -6.480 -0.940 1.825 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.240 -0.937 4.682 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.065 1.526 2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.455 1.476 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.729 0.955 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.739 1.435 6.273 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.352 1.228 2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.362 1.710 6.828 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.663 1.615 5.047 1.00 0.00 H new ATOM 279 N THR A 23 -9.631 -0.935 4.061 1.00 0.00 N ATOM 280 CA THR A 23 -11.037 -1.052 3.695 1.00 0.00 C ATOM 281 C THR A 23 -11.614 0.300 3.291 1.00 0.00 C ATOM 282 O THR A 23 -12.259 0.425 2.249 1.00 0.00 O ATOM 283 CB THR A 23 -11.873 -1.629 4.853 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.652 -0.866 6.044 1.00 0.00 O ATOM 285 CG2 THR A 23 -11.516 -3.086 5.104 1.00 0.00 C ATOM 0 H THR A 23 -9.425 -1.183 5.029 1.00 0.00 H new ATOM 0 HA THR A 23 -11.087 -1.734 2.846 1.00 0.00 H new ATOM 0 HB THR A 23 -12.926 -1.572 4.576 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.188 -1.238 6.775 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.119 -3.472 5.926 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.713 -3.669 4.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.460 -3.163 5.362 1.00 0.00 H new ATOM 293 N LEU A 24 -11.378 1.310 4.120 1.00 0.00 N ATOM 294 CA LEU A 24 -11.874 2.655 3.849 1.00 0.00 C ATOM 295 C LEU A 24 -10.842 3.471 3.077 1.00 0.00 C ATOM 296 O LEU A 24 -9.665 3.502 3.435 1.00 0.00 O ATOM 297 CB LEU A 24 -12.226 3.364 5.157 1.00 0.00 C ATOM 298 CG LEU A 24 -13.531 2.930 5.826 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.658 3.557 7.206 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.724 3.301 4.958 1.00 0.00 C ATOM 0 H LEU A 24 -10.846 1.224 4.986 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.772 2.567 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.410 3.208 5.863 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.279 4.435 4.963 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.514 1.846 5.942 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.593 3.237 7.667 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.820 3.241 7.828 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.652 4.643 7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.644 2.985 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.744 4.381 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.640 2.804 3.992 1.00 0.00 H new ATOM 312 N LYS A 25 -11.292 4.132 2.016 1.00 0.00 N ATOM 313 CA LYS A 25 -10.409 4.952 1.194 1.00 0.00 C ATOM 314 C LYS A 25 -9.604 5.918 2.057 1.00 0.00 C ATOM 315 O LYS A 25 -8.388 6.035 1.905 1.00 0.00 O ATOM 316 CB LYS A 25 -11.222 5.733 0.159 1.00 0.00 C ATOM 317 CG LYS A 25 -10.434 6.088 -1.090 1.00 0.00 C ATOM 318 CD LYS A 25 -9.453 7.219 -0.828 1.00 0.00 C ATOM 319 CE LYS A 25 -8.809 7.708 -2.116 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.261 9.086 -1.974 1.00 0.00 N ATOM 0 H LYS A 25 -12.263 4.116 1.705 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.715 4.289 0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.093 5.144 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.593 6.650 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.893 5.210 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.121 6.378 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.971 8.046 -0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.679 6.879 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.008 7.027 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.545 7.691 -2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.831 9.383 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.029 9.741 -1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.540 9.097 -1.225 1.00 0.00 H new ATOM 334 N SER A 26 -10.289 6.607 2.964 1.00 0.00 N ATOM 335 CA SER A 26 -9.638 7.564 3.850 1.00 0.00 C ATOM 336 C SER A 26 -8.410 6.945 4.511 1.00 0.00 C ATOM 337 O SER A 26 -7.314 7.502 4.457 1.00 0.00 O ATOM 338 CB SER A 26 -10.617 8.049 4.920 1.00 0.00 C ATOM 339 OG SER A 26 -11.223 6.957 5.590 1.00 0.00 O ATOM 0 H SER A 26 -11.296 6.520 3.104 1.00 0.00 H new ATOM 0 HA SER A 26 -9.316 8.415 3.250 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.092 8.676 5.641 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.386 8.669 4.459 1.00 0.00 H new ATOM 0 HG SER A 26 -11.843 7.294 6.270 1.00 0.00 H new ATOM 345 N HIS A 27 -8.604 5.787 5.136 1.00 0.00 N ATOM 346 CA HIS A 27 -7.513 5.090 5.808 1.00 0.00 C ATOM 347 C HIS A 27 -6.233 5.158 4.981 1.00 0.00 C ATOM 348 O HIS A 27 -5.236 5.742 5.407 1.00 0.00 O ATOM 349 CB HIS A 27 -7.893 3.631 6.063 1.00 0.00 C ATOM 350 CG HIS A 27 -8.911 3.457 7.147 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.756 2.370 7.219 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.217 4.241 8.208 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.538 2.492 8.277 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.231 3.619 8.894 1.00 0.00 N ATOM 0 H HIS A 27 -9.505 5.313 5.191 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.333 5.583 6.763 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.280 3.198 5.140 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.995 3.071 6.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.751 5.180 8.466 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.299 1.790 8.585 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.675 3.970 9.742 1.00 0.00 H new ATOM 362 N LEU A 28 -6.267 4.556 3.797 1.00 0.00 N ATOM 363 CA LEU A 28 -5.109 4.548 2.909 1.00 0.00 C ATOM 364 C LEU A 28 -4.614 5.966 2.647 1.00 0.00 C ATOM 365 O LEU A 28 -3.413 6.232 2.686 1.00 0.00 O ATOM 366 CB LEU A 28 -5.461 3.866 1.586 1.00 0.00 C ATOM 367 CG LEU A 28 -4.404 3.952 0.484 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.182 3.125 0.851 1.00 0.00 C ATOM 369 CD2 LEU A 28 -4.982 3.492 -0.846 1.00 0.00 C ATOM 0 H LEU A 28 -7.083 4.067 3.430 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.311 3.989 3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.664 2.814 1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.386 4.303 1.210 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.096 4.993 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.441 3.198 0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.755 3.500 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.474 2.083 0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.216 3.560 -1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.319 2.459 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.826 4.127 -1.115 1.00 0.00 H new ATOM 381 N ASN A 29 -5.547 6.874 2.383 1.00 0.00 N ATOM 382 CA ASN A 29 -5.205 8.267 2.116 1.00 0.00 C ATOM 383 C ASN A 29 -4.352 8.843 3.242 1.00 0.00 C ATOM 384 O ASN A 29 -3.306 9.443 2.996 1.00 0.00 O ATOM 385 CB ASN A 29 -6.476 9.102 1.945 1.00 0.00 C ATOM 386 CG ASN A 29 -6.175 10.547 1.598 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.421 10.830 0.667 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.766 11.471 2.347 1.00 0.00 N ATOM 0 H ASN A 29 -6.546 6.671 2.348 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.628 8.303 1.192 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.093 8.664 1.161 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.058 9.066 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.602 12.460 2.160 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.384 11.191 3.109 1.00 0.00 H new ATOM 395 N GLN A 30 -4.807 8.655 4.477 1.00 0.00 N ATOM 396 CA GLN A 30 -4.086 9.156 5.641 1.00 0.00 C ATOM 397 C GLN A 30 -2.850 8.308 5.922 1.00 0.00 C ATOM 398 O GLN A 30 -2.037 8.643 6.784 1.00 0.00 O ATOM 399 CB GLN A 30 -5.000 9.169 6.867 1.00 0.00 C ATOM 400 CG GLN A 30 -6.304 9.917 6.646 1.00 0.00 C ATOM 401 CD GLN A 30 -7.168 9.965 7.891 1.00 0.00 C ATOM 402 OE1 GLN A 30 -7.212 10.977 8.591 1.00 0.00 O ATOM 403 NE2 GLN A 30 -7.861 8.868 8.173 1.00 0.00 N ATOM 0 H GLN A 30 -5.671 8.160 4.697 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.764 10.175 5.427 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.224 8.142 7.153 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.467 9.624 7.702 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.084 10.934 6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.861 9.439 5.840 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.794 8.052 7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.460 8.841 8.998 1.00 0.00 H new ATOM 412 N HIS A 31 -2.714 7.207 5.189 1.00 0.00 N ATOM 413 CA HIS A 31 -1.577 6.310 5.359 1.00 0.00 C ATOM 414 C HIS A 31 -0.431 6.703 4.432 1.00 0.00 C ATOM 415 O HIS A 31 0.740 6.570 4.786 1.00 0.00 O ATOM 416 CB HIS A 31 -1.995 4.865 5.088 1.00 0.00 C ATOM 417 CG HIS A 31 -0.874 3.997 4.605 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.040 3.407 5.452 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.522 3.620 3.353 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.906 2.706 4.743 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.587 2.818 3.466 1.00 0.00 N ATOM 0 H HIS A 31 -3.378 6.915 4.472 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.232 6.393 6.390 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.407 4.437 6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.793 4.860 4.346 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.021 3.898 2.436 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.734 2.138 5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.084 2.380 2.690 1.00 0.00 H new ATOM 429 N GLN A 32 -0.778 7.187 3.243 1.00 0.00 N ATOM 430 CA GLN A 32 0.222 7.598 2.265 1.00 0.00 C ATOM 431 C GLN A 32 1.061 8.755 2.797 1.00 0.00 C ATOM 432 O GLN A 32 2.083 9.115 2.212 1.00 0.00 O ATOM 433 CB GLN A 32 -0.452 8.003 0.953 1.00 0.00 C ATOM 434 CG GLN A 32 -0.697 6.836 0.010 1.00 0.00 C ATOM 435 CD GLN A 32 -1.402 7.255 -1.265 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.266 8.132 -1.251 1.00 0.00 O ATOM 437 NE2 GLN A 32 -1.036 6.629 -2.378 1.00 0.00 N ATOM 0 H GLN A 32 -1.743 7.304 2.934 1.00 0.00 H new ATOM 0 HA GLN A 32 0.881 6.750 2.080 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.404 8.485 1.177 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.169 8.743 0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.256 6.371 -0.242 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.295 6.081 0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.315 5.908 -2.344 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.476 6.869 -3.266 1.00 0.00 H new ATOM 446 N ARG A 33 0.623 9.335 3.910 1.00 0.00 N ATOM 447 CA ARG A 33 1.332 10.453 4.520 1.00 0.00 C ATOM 448 C ARG A 33 2.707 10.017 5.019 1.00 0.00 C ATOM 449 O ARG A 33 3.567 10.850 5.305 1.00 0.00 O ATOM 450 CB ARG A 33 0.518 11.030 5.679 1.00 0.00 C ATOM 451 CG ARG A 33 -0.951 11.236 5.347 1.00 0.00 C ATOM 452 CD ARG A 33 -1.135 11.752 3.929 1.00 0.00 C ATOM 453 NE ARG A 33 -0.646 13.120 3.776 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.361 14.195 4.087 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.590 14.063 4.566 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.846 15.407 3.920 1.00 0.00 N ATOM 0 H ARG A 33 -0.220 9.049 4.408 1.00 0.00 H new ATOM 0 HA ARG A 33 1.466 11.223 3.760 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.598 10.362 6.536 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.952 11.984 5.977 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.487 10.294 5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.389 11.943 6.052 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.607 11.099 3.234 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.191 11.713 3.663 1.00 0.00 H new ATOM 0 HE ARG A 33 0.296 13.257 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.989 13.134 4.697 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.136 14.891 4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.100 15.513 3.553 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.396 16.232 4.159 1.00 0.00 H new ATOM 470 N ILE A 34 2.906 8.707 5.120 1.00 0.00 N ATOM 471 CA ILE A 34 4.176 8.161 5.583 1.00 0.00 C ATOM 472 C ILE A 34 5.190 8.087 4.447 1.00 0.00 C ATOM 473 O ILE A 34 6.398 8.155 4.673 1.00 0.00 O ATOM 474 CB ILE A 34 3.998 6.757 6.189 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.869 5.711 5.079 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.779 6.723 7.100 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.544 4.325 5.590 1.00 0.00 C ATOM 0 H ILE A 34 2.204 8.004 4.888 1.00 0.00 H new ATOM 0 HA ILE A 34 4.547 8.836 6.354 1.00 0.00 H new ATOM 0 HB ILE A 34 4.879 6.521 6.785 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.090 6.025 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.802 5.673 4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.667 5.724 7.521 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.908 7.444 7.907 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.888 6.977 6.525 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.468 3.636 4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.334 3.991 6.262 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.596 4.348 6.127 1.00 0.00 H new ATOM 489 N HIS A 35 4.690 7.950 3.223 1.00 0.00 N ATOM 490 CA HIS A 35 5.552 7.870 2.049 1.00 0.00 C ATOM 491 C HIS A 35 5.759 9.249 1.431 1.00 0.00 C ATOM 492 O HIS A 35 6.820 9.541 0.878 1.00 0.00 O ATOM 493 CB HIS A 35 4.951 6.919 1.013 1.00 0.00 C ATOM 494 CG HIS A 35 4.478 5.622 1.594 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.329 4.692 2.153 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.232 5.103 1.701 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.628 3.656 2.577 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.353 3.881 2.316 1.00 0.00 N ATOM 0 H HIS A 35 3.692 7.892 3.018 1.00 0.00 H new ATOM 0 HA HIS A 35 6.521 7.485 2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.114 7.414 0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.697 6.713 0.245 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.342 4.789 2.227 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.315 5.564 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.029 2.775 3.056 1.00 0.00 H new