USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 13 CYS SG : rot -168:sc= -1.96 USER MOD Set 1.2: A 16 CYS SG : rot -63:sc= -1.4 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.29! C(o=-8.4!,f=-9.6!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.72 X(o=-8.4,f=-8.4) USER MOD Single : A 14 ASN : amide:sc= -1.15 K(o=-1.1,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.169 K(o=-0.17,f=-3.3!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 160:sc= -0.36 USER MOD Single : A 27 SER OG : rot 80:sc= 0.0128 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.703 -8.005 -0.640 1.00 0.00 N ATOM 111 CA PRO A 10 -9.158 -6.987 0.262 1.00 0.00 C ATOM 112 C PRO A 10 -7.838 -6.413 -0.241 1.00 0.00 C ATOM 113 O PRO A 10 -7.150 -7.033 -1.054 1.00 0.00 O ATOM 114 CB PRO A 10 -8.945 -7.750 1.571 1.00 0.00 C ATOM 115 CG PRO A 10 -8.775 -9.171 1.158 1.00 0.00 C ATOM 116 CD PRO A 10 -9.641 -9.356 -0.057 1.00 0.00 C ATOM 0 HA PRO A 10 -9.823 -6.129 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.067 -7.385 2.104 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.796 -7.632 2.241 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.732 -9.389 0.930 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.075 -9.848 1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.209 -10.075 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.632 -9.725 0.208 1.00 0.00 H new ATOM 124 N LEU A 11 -7.489 -5.228 0.246 1.00 0.00 N ATOM 125 CA LEU A 11 -6.249 -4.571 -0.154 1.00 0.00 C ATOM 126 C LEU A 11 -5.150 -4.809 0.876 1.00 0.00 C ATOM 127 O LEU A 11 -5.211 -4.298 1.995 1.00 0.00 O ATOM 128 CB LEU A 11 -6.480 -3.069 -0.333 1.00 0.00 C ATOM 129 CG LEU A 11 -7.798 -2.667 -0.996 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.964 -1.155 -0.979 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.861 -3.196 -2.421 1.00 0.00 C ATOM 0 H LEU A 11 -8.047 -4.702 0.919 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.929 -4.999 -1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.430 -2.595 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.660 -2.664 -0.926 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.618 -3.109 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.907 -0.887 -1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.964 -0.801 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.140 -0.692 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.806 -2.900 -2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.034 -2.784 -2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.788 -4.284 -2.409 1.00 0.00 H new ATOM 143 N VAL A 12 -4.143 -5.586 0.490 1.00 0.00 N ATOM 144 CA VAL A 12 -3.027 -5.890 1.379 1.00 0.00 C ATOM 145 C VAL A 12 -1.694 -5.544 0.725 1.00 0.00 C ATOM 146 O VAL A 12 -1.502 -5.762 -0.472 1.00 0.00 O ATOM 147 CB VAL A 12 -3.019 -7.376 1.782 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.435 -8.250 0.609 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.645 -7.780 2.297 1.00 0.00 C ATOM 0 H VAL A 12 -4.077 -6.017 -0.432 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.159 -5.280 2.273 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.741 -7.521 2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.423 -9.297 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.441 -7.976 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.740 -8.105 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.657 -8.833 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.902 -7.621 1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.391 -7.176 3.168 1.00 0.00 H new ATOM 159 N CYS A 13 -0.775 -5.003 1.518 1.00 0.00 N ATOM 160 CA CYS A 13 0.541 -4.626 1.017 1.00 0.00 C ATOM 161 C CYS A 13 1.368 -5.863 0.676 1.00 0.00 C ATOM 162 O CYS A 13 1.673 -6.677 1.545 1.00 0.00 O ATOM 163 CB CYS A 13 1.280 -3.776 2.053 1.00 0.00 C ATOM 164 SG CYS A 13 3.004 -3.394 1.608 1.00 0.00 S ATOM 0 H CYS A 13 -0.918 -4.816 2.510 1.00 0.00 H new ATOM 0 HA CYS A 13 0.402 -4.041 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.737 -2.842 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.270 -4.298 3.010 1.00 0.00 H new ATOM 0 HG CYS A 13 3.616 -2.888 2.637 1.00 0.00 H new ATOM 169 N ASN A 14 1.726 -5.995 -0.598 1.00 0.00 N ATOM 170 CA ASN A 14 2.516 -7.132 -1.055 1.00 0.00 C ATOM 171 C ASN A 14 3.955 -7.029 -0.558 1.00 0.00 C ATOM 172 O ASN A 14 4.696 -8.012 -0.565 1.00 0.00 O ATOM 173 CB ASN A 14 2.497 -7.212 -2.583 1.00 0.00 C ATOM 174 CG ASN A 14 3.660 -6.473 -3.215 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.986 -5.352 -2.822 1.00 0.00 O ATOM 176 ND2 ASN A 14 4.293 -7.098 -4.201 1.00 0.00 N ATOM 0 H ASN A 14 1.482 -5.329 -1.331 1.00 0.00 H new ATOM 0 HA ASN A 14 2.072 -8.039 -0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.525 -8.258 -2.890 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.561 -6.796 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.083 -6.650 -4.665 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.989 -8.026 -4.495 1.00 0.00 H new ATOM 183 N GLU A 15 4.343 -5.833 -0.127 1.00 0.00 N ATOM 184 CA GLU A 15 5.693 -5.602 0.373 1.00 0.00 C ATOM 185 C GLU A 15 5.878 -6.232 1.750 1.00 0.00 C ATOM 186 O GLU A 15 6.896 -6.869 2.023 1.00 0.00 O ATOM 187 CB GLU A 15 5.985 -4.102 0.443 1.00 0.00 C ATOM 188 CG GLU A 15 5.440 -3.320 -0.741 1.00 0.00 C ATOM 189 CD GLU A 15 6.289 -2.111 -1.083 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.505 -2.286 -1.309 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.739 -0.991 -1.123 1.00 0.00 O ATOM 0 H GLU A 15 3.742 -5.009 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 15 6.394 -6.069 -0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.557 -3.700 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.063 -3.953 0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.383 -3.976 -1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.424 -2.995 -0.520 1.00 0.00 H new ATOM 198 N CYS A 16 4.887 -6.048 2.616 1.00 0.00 N ATOM 199 CA CYS A 16 4.939 -6.596 3.966 1.00 0.00 C ATOM 200 C CYS A 16 3.818 -7.608 4.186 1.00 0.00 C ATOM 201 O CYS A 16 4.009 -8.628 4.847 1.00 0.00 O ATOM 202 CB CYS A 16 4.836 -5.473 5.000 1.00 0.00 C ATOM 203 SG CYS A 16 3.203 -4.669 5.065 1.00 0.00 S ATOM 0 H CYS A 16 4.038 -5.523 2.407 1.00 0.00 H new ATOM 0 HA CYS A 16 5.895 -7.106 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.069 -5.878 5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.592 -4.719 4.778 1.00 0.00 H new ATOM 0 HG CYS A 16 2.962 -4.084 3.929 1.00 0.00 H new ATOM 208 N GLY A 17 2.648 -7.318 3.626 1.00 0.00 N ATOM 209 CA GLY A 17 1.513 -8.211 3.771 1.00 0.00 C ATOM 210 C GLY A 17 0.508 -7.711 4.789 1.00 0.00 C ATOM 211 O GLY A 17 -0.017 -8.486 5.588 1.00 0.00 O ATOM 0 H GLY A 17 2.466 -6.480 3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.020 -8.327 2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.867 -9.198 4.069 1.00 0.00 H new ATOM 215 N LYS A 18 0.239 -6.410 4.763 1.00 0.00 N ATOM 216 CA LYS A 18 -0.709 -5.805 5.690 1.00 0.00 C ATOM 217 C LYS A 18 -1.996 -5.411 4.972 1.00 0.00 C ATOM 218 O LYS A 18 -1.972 -4.653 4.002 1.00 0.00 O ATOM 219 CB LYS A 18 -0.089 -4.576 6.358 1.00 0.00 C ATOM 220 CG LYS A 18 -0.737 -4.210 7.682 1.00 0.00 C ATOM 221 CD LYS A 18 -0.196 -2.897 8.224 1.00 0.00 C ATOM 222 CE LYS A 18 -0.888 -2.502 9.520 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.546 -1.112 9.929 1.00 0.00 N ATOM 0 H LYS A 18 0.665 -5.754 4.109 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.951 -6.543 6.455 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.973 -4.759 6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.165 -3.727 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.816 -4.133 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.560 -5.005 8.407 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.877 -2.987 8.396 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.335 -2.111 7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.967 -2.589 9.397 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.601 -3.195 10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.037 -0.880 10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.481 -1.035 10.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.843 -0.448 9.186 1.00 0.00 H new ATOM 237 N THR A 19 -3.121 -5.929 5.456 1.00 0.00 N ATOM 238 CA THR A 19 -4.418 -5.631 4.861 1.00 0.00 C ATOM 239 C THR A 19 -4.913 -4.253 5.284 1.00 0.00 C ATOM 240 O THR A 19 -4.553 -3.753 6.350 1.00 0.00 O ATOM 241 CB THR A 19 -5.471 -6.685 5.252 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.669 -6.676 6.670 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.039 -8.073 4.804 1.00 0.00 C ATOM 0 H THR A 19 -3.160 -6.557 6.259 1.00 0.00 H new ATOM 0 HA THR A 19 -4.281 -5.649 3.780 1.00 0.00 H new ATOM 0 HB THR A 19 -6.407 -6.434 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.341 -7.347 6.911 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.798 -8.801 5.091 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.917 -8.084 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.092 -8.330 5.279 1.00 0.00 H new ATOM 251 N PHE A 20 -5.741 -3.643 4.442 1.00 0.00 N ATOM 252 CA PHE A 20 -6.286 -2.322 4.729 1.00 0.00 C ATOM 253 C PHE A 20 -7.782 -2.273 4.428 1.00 0.00 C ATOM 254 O PHE A 20 -8.335 -3.194 3.827 1.00 0.00 O ATOM 255 CB PHE A 20 -5.555 -1.256 3.910 1.00 0.00 C ATOM 256 CG PHE A 20 -4.145 -1.011 4.368 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.153 -1.949 4.130 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.813 0.157 5.036 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.855 -1.726 4.550 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.517 0.385 5.457 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.537 -0.558 5.215 1.00 0.00 C ATOM 0 H PHE A 20 -6.049 -4.043 3.556 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.140 -2.119 5.790 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.541 -1.560 2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.114 -0.322 3.964 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.397 -2.864 3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.576 0.897 5.230 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.090 -2.464 4.358 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.270 1.300 5.975 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.524 -0.382 5.545 1.00 0.00 H new ATOM 271 N ARG A 21 -8.429 -1.192 4.850 1.00 0.00 N ATOM 272 CA ARG A 21 -9.860 -1.023 4.627 1.00 0.00 C ATOM 273 C ARG A 21 -10.121 -0.103 3.437 1.00 0.00 C ATOM 274 O ARG A 21 -11.089 -0.287 2.700 1.00 0.00 O ATOM 275 CB ARG A 21 -10.529 -0.455 5.880 1.00 0.00 C ATOM 276 CG ARG A 21 -9.846 0.789 6.424 1.00 0.00 C ATOM 277 CD ARG A 21 -8.766 0.436 7.434 1.00 0.00 C ATOM 278 NE ARG A 21 -9.289 0.375 8.797 1.00 0.00 N ATOM 279 CZ ARG A 21 -9.828 1.414 9.424 1.00 0.00 C ATOM 280 NH1 ARG A 21 -9.915 2.589 8.815 1.00 0.00 N ATOM 281 NH2 ARG A 21 -10.283 1.280 10.664 1.00 0.00 N ATOM 0 H ARG A 21 -7.985 -0.420 5.348 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.286 -2.002 4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.568 -0.218 5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.540 -1.221 6.655 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.406 1.353 5.601 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.587 1.436 6.893 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.325 -0.526 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.968 1.177 7.385 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.237 -0.514 9.294 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.567 2.697 7.862 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.330 3.385 9.300 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.219 0.378 11.136 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.697 2.079 11.145 1.00 0.00 H new ATOM 295 N GLN A 22 -9.250 0.885 3.258 1.00 0.00 N ATOM 296 CA GLN A 22 -9.388 1.833 2.159 1.00 0.00 C ATOM 297 C GLN A 22 -8.171 1.783 1.242 1.00 0.00 C ATOM 298 O GLN A 22 -7.083 1.384 1.658 1.00 0.00 O ATOM 299 CB GLN A 22 -9.574 3.251 2.702 1.00 0.00 C ATOM 300 CG GLN A 22 -10.841 3.427 3.523 1.00 0.00 C ATOM 301 CD GLN A 22 -12.073 3.621 2.662 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.168 3.075 1.562 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.026 4.402 3.158 1.00 0.00 N ATOM 0 H GLN A 22 -8.442 1.050 3.859 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.268 1.555 1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.713 3.511 3.318 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.592 3.951 1.867 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.981 2.553 4.159 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.725 4.287 4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.906 4.834 4.074 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.878 4.569 2.623 1.00 0.00 H new ATOM 312 N SER A 23 -8.362 2.189 -0.010 1.00 0.00 N ATOM 313 CA SER A 23 -7.281 2.186 -0.988 1.00 0.00 C ATOM 314 C SER A 23 -6.160 3.129 -0.561 1.00 0.00 C ATOM 315 O SER A 23 -4.987 2.753 -0.552 1.00 0.00 O ATOM 316 CB SER A 23 -7.809 2.594 -2.365 1.00 0.00 C ATOM 317 OG SER A 23 -8.819 1.704 -2.807 1.00 0.00 O ATOM 0 H SER A 23 -9.256 2.524 -0.370 1.00 0.00 H new ATOM 0 HA SER A 23 -6.879 1.174 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.207 3.608 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.990 2.605 -3.084 1.00 0.00 H new ATOM 0 HG SER A 23 -9.142 1.987 -3.688 1.00 0.00 H new ATOM 323 N SER A 24 -6.529 4.356 -0.209 1.00 0.00 N ATOM 324 CA SER A 24 -5.555 5.355 0.215 1.00 0.00 C ATOM 325 C SER A 24 -4.782 4.874 1.440 1.00 0.00 C ATOM 326 O SER A 24 -3.575 5.094 1.551 1.00 0.00 O ATOM 327 CB SER A 24 -6.255 6.679 0.528 1.00 0.00 C ATOM 328 OG SER A 24 -5.314 7.690 0.845 1.00 0.00 O ATOM 0 H SER A 24 -7.495 4.682 -0.209 1.00 0.00 H new ATOM 0 HA SER A 24 -4.850 5.509 -0.602 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.853 6.990 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.942 6.542 1.363 1.00 0.00 H new ATOM 0 HG SER A 24 -5.786 8.527 1.040 1.00 0.00 H new ATOM 334 N CYS A 25 -5.485 4.218 2.355 1.00 0.00 N ATOM 335 CA CYS A 25 -4.866 3.706 3.573 1.00 0.00 C ATOM 336 C CYS A 25 -3.720 2.756 3.242 1.00 0.00 C ATOM 337 O CYS A 25 -2.656 2.810 3.861 1.00 0.00 O ATOM 338 CB CYS A 25 -5.906 2.989 4.436 1.00 0.00 C ATOM 339 SG CYS A 25 -5.583 3.085 6.212 1.00 0.00 S ATOM 0 H CYS A 25 -6.484 4.028 2.278 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.463 4.552 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.888 3.416 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.947 1.940 4.141 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.680 2.845 6.866 1.00 0.00 H new ATOM 345 N LEU A 26 -3.943 1.885 2.264 1.00 0.00 N ATOM 346 CA LEU A 26 -2.929 0.921 1.851 1.00 0.00 C ATOM 347 C LEU A 26 -1.828 1.601 1.044 1.00 0.00 C ATOM 348 O LEU A 26 -0.643 1.452 1.344 1.00 0.00 O ATOM 349 CB LEU A 26 -3.567 -0.197 1.025 1.00 0.00 C ATOM 350 CG LEU A 26 -2.613 -1.017 0.156 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.665 -1.830 1.024 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.393 -1.927 -0.781 1.00 0.00 C ATOM 0 H LEU A 26 -4.817 1.826 1.742 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.483 0.492 2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.081 -0.876 1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.327 0.244 0.379 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.021 -0.329 -0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.994 -2.407 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.081 -1.158 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.240 -2.508 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.697 -2.503 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.011 -2.608 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.030 -1.323 -1.428 1.00 0.00 H new ATOM 364 N SER A 27 -2.227 2.350 0.021 1.00 0.00 N ATOM 365 CA SER A 27 -1.274 3.052 -0.830 1.00 0.00 C ATOM 366 C SER A 27 -0.354 3.940 0.002 1.00 0.00 C ATOM 367 O SER A 27 0.869 3.800 -0.040 1.00 0.00 O ATOM 368 CB SER A 27 -2.012 3.896 -1.871 1.00 0.00 C ATOM 369 OG SER A 27 -2.703 3.075 -2.796 1.00 0.00 O ATOM 0 H SER A 27 -3.204 2.486 -0.238 1.00 0.00 H new ATOM 0 HA SER A 27 -0.665 2.307 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.718 4.560 -1.372 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.300 4.528 -2.402 1.00 0.00 H new ATOM 0 HG SER A 27 -3.541 2.764 -2.395 1.00 0.00 H new ATOM 375 N LYS A 28 -0.951 4.855 0.758 1.00 0.00 N ATOM 376 CA LYS A 28 -0.188 5.766 1.602 1.00 0.00 C ATOM 377 C LYS A 28 0.857 5.009 2.416 1.00 0.00 C ATOM 378 O LYS A 28 1.894 5.562 2.782 1.00 0.00 O ATOM 379 CB LYS A 28 -1.125 6.531 2.540 1.00 0.00 C ATOM 380 CG LYS A 28 -1.358 5.832 3.869 1.00 0.00 C ATOM 381 CD LYS A 28 -2.337 6.602 4.739 1.00 0.00 C ATOM 382 CE LYS A 28 -2.301 6.118 6.180 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.228 6.789 6.964 1.00 0.00 N ATOM 0 H LYS A 28 -1.962 4.985 0.803 1.00 0.00 H new ATOM 0 HA LYS A 28 0.327 6.476 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.709 7.521 2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.084 6.677 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.741 4.827 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.410 5.723 4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.098 7.665 4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.346 6.489 4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.266 6.306 6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.143 5.040 6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.237 6.432 7.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.304 6.589 6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.393 7.816 6.970 1.00 0.00 H new ATOM 397 N HIS A 29 0.577 3.740 2.695 1.00 0.00 N ATOM 398 CA HIS A 29 1.494 2.906 3.464 1.00 0.00 C ATOM 399 C HIS A 29 2.408 2.108 2.540 1.00 0.00 C ATOM 400 O HIS A 29 3.532 1.767 2.906 1.00 0.00 O ATOM 401 CB HIS A 29 0.712 1.956 4.373 1.00 0.00 C ATOM 402 CG HIS A 29 1.427 0.669 4.649 1.00 0.00 C ATOM 403 ND1 HIS A 29 2.063 0.403 5.844 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.602 -0.429 3.878 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.600 -0.803 5.795 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.335 -1.329 4.613 1.00 0.00 N ATOM 0 H HIS A 29 -0.277 3.267 2.400 1.00 0.00 H new ATOM 0 HA HIS A 29 2.112 3.560 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.506 2.458 5.318 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.251 1.736 3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.234 -0.571 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.160 -1.278 6.587 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.627 -2.254 4.297 1.00 0.00 H new ATOM 414 N GLN A 30 1.916 1.813 1.340 1.00 0.00 N ATOM 415 CA GLN A 30 2.689 1.053 0.364 1.00 0.00 C ATOM 416 C GLN A 30 3.907 1.845 -0.101 1.00 0.00 C ATOM 417 O GLN A 30 4.818 1.294 -0.719 1.00 0.00 O ATOM 418 CB GLN A 30 1.815 0.687 -0.836 1.00 0.00 C ATOM 419 CG GLN A 30 0.873 -0.476 -0.571 1.00 0.00 C ATOM 420 CD GLN A 30 0.575 -1.282 -1.820 1.00 0.00 C ATOM 421 OE1 GLN A 30 -0.117 -0.814 -2.724 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.099 -2.501 -1.877 1.00 0.00 N ATOM 0 H GLN A 30 0.987 2.088 1.021 1.00 0.00 H new ATOM 0 HA GLN A 30 3.035 0.138 0.845 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.229 1.559 -1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.458 0.438 -1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.312 -1.130 0.183 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.061 -0.095 -0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.667 -2.849 -1.104 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.934 -3.089 -2.694 1.00 0.00 H new ATOM 431 N ARG A 31 3.916 3.139 0.201 1.00 0.00 N ATOM 432 CA ARG A 31 5.021 4.007 -0.188 1.00 0.00 C ATOM 433 C ARG A 31 6.094 4.039 0.896 1.00 0.00 C ATOM 434 O ARG A 31 7.181 4.581 0.692 1.00 0.00 O ATOM 435 CB ARG A 31 4.513 5.424 -0.461 1.00 0.00 C ATOM 436 CG ARG A 31 4.210 6.215 0.801 1.00 0.00 C ATOM 437 CD ARG A 31 3.958 7.683 0.491 1.00 0.00 C ATOM 438 NE ARG A 31 2.856 7.862 -0.450 1.00 0.00 N ATOM 439 CZ ARG A 31 2.723 8.929 -1.231 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.618 9.906 -1.182 1.00 0.00 N ATOM 441 NH2 ARG A 31 1.693 9.019 -2.062 1.00 0.00 N ATOM 0 H ARG A 31 3.170 3.610 0.714 1.00 0.00 H new ATOM 0 HA ARG A 31 5.462 3.605 -1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.259 5.962 -1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.610 5.367 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.336 5.791 1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.045 6.127 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.735 8.216 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.864 8.127 0.077 1.00 0.00 H new ATOM 0 HE ARG A 31 2.150 7.128 -0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.411 9.840 -0.544 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.514 10.724 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.003 8.269 -2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.591 9.838 -2.661 1.00 0.00 H new ATOM 455 N ILE A 32 5.781 3.457 2.049 1.00 0.00 N ATOM 456 CA ILE A 32 6.718 3.419 3.164 1.00 0.00 C ATOM 457 C ILE A 32 7.878 2.472 2.876 1.00 0.00 C ATOM 458 O ILE A 32 8.986 2.659 3.379 1.00 0.00 O ATOM 459 CB ILE A 32 6.025 2.981 4.468 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.962 1.454 4.549 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.628 3.579 4.552 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.331 0.943 5.826 1.00 0.00 C ATOM 0 H ILE A 32 4.886 3.005 2.235 1.00 0.00 H new ATOM 0 HA ILE A 32 7.101 4.432 3.288 1.00 0.00 H new ATOM 0 HB ILE A 32 6.608 3.348 5.313 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.397 1.076 3.697 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.972 1.052 4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.151 3.260 5.479 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.696 4.667 4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.035 3.239 3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.319 -0.147 5.815 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.909 1.291 6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.310 1.316 5.902 1.00 0.00 H new ATOM 474 N HIS A 33 7.616 1.455 2.061 1.00 0.00 N ATOM 475 CA HIS A 33 8.639 0.479 1.703 1.00 0.00 C ATOM 476 C HIS A 33 9.456 0.962 0.508 1.00 0.00 C ATOM 477 O HIS A 33 10.681 0.843 0.493 1.00 0.00 O ATOM 478 CB HIS A 33 7.996 -0.871 1.383 1.00 0.00 C ATOM 479 CG HIS A 33 7.088 -1.373 2.463 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.546 -1.823 3.683 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.740 -1.492 2.502 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.520 -2.200 4.425 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.412 -2.008 3.731 1.00 0.00 N ATOM 0 H HIS A 33 6.704 1.285 1.636 1.00 0.00 H new ATOM 0 HA HIS A 33 9.308 0.362 2.555 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.430 -0.784 0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.782 -1.606 1.209 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.525 -1.859 3.968 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.051 -1.230 1.713 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.577 -2.597 5.428 1.00 0.00 H new