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 : amide:sc= -0.0736 K(o=-0.55,f=-1.3) USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -0.476 F(o=-1.2,f=-0.55) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -0.259 USER MOD Set 2.2: A 18 CYS SG : rot -36:sc= 0.261 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.967 K(o=-5.6,f=-10) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -4.66 F(o=-6.9!,f=-5.6) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.62 F(o=-2.7,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00205 X(o=-0.0021,f=-0.048) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.642 -8.725 -6.518 1.00 0.00 N ATOM 103 CA ARG A 11 -7.419 -7.492 -6.486 1.00 0.00 C ATOM 104 C ARG A 11 -7.640 -6.952 -7.896 1.00 0.00 C ATOM 105 O ARG A 11 -6.855 -7.197 -8.811 1.00 0.00 O ATOM 106 CB ARG A 11 -6.710 -6.440 -5.631 1.00 0.00 C ATOM 107 CG ARG A 11 -6.520 -6.860 -4.182 1.00 0.00 C ATOM 108 CD ARG A 11 -7.832 -7.304 -3.555 1.00 0.00 C ATOM 109 NE ARG A 11 -8.838 -6.245 -3.580 1.00 0.00 N ATOM 110 CZ ARG A 11 -10.142 -6.468 -3.463 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.596 -7.704 -3.313 1.00 0.00 N ATOM 112 NH2 ARG A 11 -10.995 -5.451 -3.495 1.00 0.00 N ATOM 0 HA ARG A 11 -8.390 -7.715 -6.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.735 -6.225 -6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.284 -5.514 -5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.797 -7.674 -4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.106 -6.028 -3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.211 -8.176 -4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.655 -7.612 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.522 -5.282 -3.693 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.943 -8.487 -3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.598 -7.872 -3.223 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.649 -4.498 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.996 -5.622 -3.405 1.00 0.00 H new ATOM 126 N PRO A 12 -8.736 -6.199 -8.076 1.00 0.00 N ATOM 127 CA PRO A 12 -9.087 -5.609 -9.371 1.00 0.00 C ATOM 128 C PRO A 12 -8.132 -4.490 -9.776 1.00 0.00 C ATOM 129 O PRO A 12 -8.314 -3.850 -10.812 1.00 0.00 O ATOM 130 CB PRO A 12 -10.494 -5.053 -9.138 1.00 0.00 C ATOM 131 CG PRO A 12 -10.565 -4.803 -7.671 1.00 0.00 C ATOM 132 CD PRO A 12 -9.717 -5.866 -7.029 1.00 0.00 C ATOM 0 HA PRO A 12 -9.030 -6.338 -10.180 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.656 -4.136 -9.704 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.258 -5.763 -9.456 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.195 -3.808 -7.426 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.594 -4.857 -7.315 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.231 -5.500 -6.125 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.310 -6.735 -6.743 1.00 0.00 H new ATOM 140 N HIS A 13 -7.115 -4.260 -8.952 1.00 0.00 N ATOM 141 CA HIS A 13 -6.131 -3.218 -9.225 1.00 0.00 C ATOM 142 C HIS A 13 -4.771 -3.589 -8.642 1.00 0.00 C ATOM 143 O HIS A 13 -4.578 -3.569 -7.426 1.00 0.00 O ATOM 144 CB HIS A 13 -6.598 -1.881 -8.649 1.00 0.00 C ATOM 145 CG HIS A 13 -8.016 -1.544 -8.993 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.156 -1.671 -8.275 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.388 -1.007 -10.208 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.186 -1.213 -9.060 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.696 -0.817 -10.221 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.950 -4.780 -8.090 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.030 -3.123 -10.306 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.492 -1.905 -7.564 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.945 -1.089 -9.016 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.716 -0.778 -11.021 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.227 -1.182 -8.774 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.235 -0.430 -10.996 1.00 0.00 H new ATOM 157 N LYS A 14 -3.830 -3.929 -9.516 1.00 0.00 N ATOM 158 CA LYS A 14 -2.487 -4.304 -9.089 1.00 0.00 C ATOM 159 C LYS A 14 -1.439 -3.403 -9.734 1.00 0.00 C ATOM 160 O LYS A 14 -1.587 -2.986 -10.883 1.00 0.00 O ATOM 161 CB LYS A 14 -2.207 -5.766 -9.445 1.00 0.00 C ATOM 162 CG LYS A 14 -0.762 -6.180 -9.223 1.00 0.00 C ATOM 163 CD LYS A 14 -0.339 -7.270 -10.193 1.00 0.00 C ATOM 164 CE LYS A 14 0.997 -7.881 -9.798 1.00 0.00 C ATOM 165 NZ LYS A 14 1.200 -9.219 -10.417 1.00 0.00 N ATOM 0 H LYS A 14 -3.973 -3.953 -10.526 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.429 -4.182 -8.007 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.856 -6.407 -8.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.468 -5.933 -10.490 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.112 -5.313 -9.342 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.637 -6.534 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.102 -8.048 -10.222 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.268 -6.856 -11.199 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.805 -7.215 -10.101 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.048 -7.971 -8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.121 -9.601 -10.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.444 -9.863 -10.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.177 -9.129 -11.453 1.00 0.00 H new ATOM 179 N CYS A 15 -0.380 -3.108 -8.988 1.00 0.00 N ATOM 180 CA CYS A 15 0.694 -2.257 -9.487 1.00 0.00 C ATOM 181 C CYS A 15 1.687 -3.065 -10.317 1.00 0.00 C ATOM 182 O CYS A 15 1.721 -4.293 -10.241 1.00 0.00 O ATOM 183 CB CYS A 15 1.419 -1.579 -8.323 1.00 0.00 C ATOM 184 SG CYS A 15 2.679 -0.368 -8.836 1.00 0.00 S ATOM 0 H CYS A 15 -0.242 -3.446 -8.035 1.00 0.00 H new ATOM 0 HA CYS A 15 0.251 -1.492 -10.125 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.684 -1.078 -7.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.895 -2.344 -7.710 1.00 0.00 H new ATOM 0 HG CYS A 15 2.373 0.803 -8.362 1.00 0.00 H new ATOM 189 N ASN A 16 2.494 -2.367 -11.110 1.00 0.00 N ATOM 190 CA ASN A 16 3.488 -3.019 -11.955 1.00 0.00 C ATOM 191 C ASN A 16 4.902 -2.678 -11.493 1.00 0.00 C ATOM 192 O ASN A 16 5.796 -3.523 -11.527 1.00 0.00 O ATOM 193 CB ASN A 16 3.301 -2.600 -13.414 1.00 0.00 C ATOM 194 CG ASN A 16 2.331 -3.502 -14.155 1.00 0.00 C ATOM 195 OD1 ASN A 16 2.552 -4.707 -14.270 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.251 -2.919 -14.661 1.00 0.00 N ATOM 0 H ASN A 16 2.479 -1.350 -11.185 1.00 0.00 H new ATOM 0 HA ASN A 16 3.348 -4.097 -11.873 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.938 -1.573 -13.451 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.266 -2.615 -13.920 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.563 -3.474 -15.170 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.109 -1.916 -14.541 1.00 0.00 H new ATOM 203 N GLU A 17 5.094 -1.435 -11.063 1.00 0.00 N ATOM 204 CA GLU A 17 6.400 -0.984 -10.595 1.00 0.00 C ATOM 205 C GLU A 17 6.902 -1.862 -9.453 1.00 0.00 C ATOM 206 O GLU A 17 7.979 -2.453 -9.537 1.00 0.00 O ATOM 207 CB GLU A 17 6.325 0.475 -10.138 1.00 0.00 C ATOM 208 CG GLU A 17 5.795 1.420 -11.202 1.00 0.00 C ATOM 209 CD GLU A 17 6.650 1.429 -12.454 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.840 1.795 -12.356 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.130 1.070 -13.531 1.00 0.00 O ATOM 0 H GLU A 17 4.364 -0.724 -11.029 1.00 0.00 H new ATOM 0 HA GLU A 17 7.103 -1.062 -11.425 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.686 0.538 -9.257 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.319 0.803 -9.835 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.777 1.132 -11.464 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.745 2.429 -10.794 1.00 0.00 H new ATOM 218 N CYS A 18 6.115 -1.941 -8.386 1.00 0.00 N ATOM 219 CA CYS A 18 6.478 -2.745 -7.225 1.00 0.00 C ATOM 220 C CYS A 18 5.659 -4.032 -7.177 1.00 0.00 C ATOM 221 O CYS A 18 6.189 -5.107 -6.902 1.00 0.00 O ATOM 222 CB CYS A 18 6.267 -1.945 -5.938 1.00 0.00 C ATOM 223 SG CYS A 18 4.554 -1.377 -5.688 1.00 0.00 S ATOM 0 H CYS A 18 5.221 -1.458 -8.301 1.00 0.00 H new ATOM 0 HA CYS A 18 7.532 -3.009 -7.312 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.562 -2.560 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.928 -1.078 -5.949 1.00 0.00 H new ATOM 0 HG CYS A 18 4.029 -1.063 -6.835 1.00 0.00 H new ATOM 228 N GLY A 19 4.363 -3.912 -7.446 1.00 0.00 N ATOM 229 CA GLY A 19 3.491 -5.073 -7.428 1.00 0.00 C ATOM 230 C GLY A 19 2.437 -4.990 -6.343 1.00 0.00 C ATOM 231 O GLY A 19 1.832 -5.997 -5.975 1.00 0.00 O ATOM 0 H GLY A 19 3.901 -3.032 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.003 -5.172 -8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.090 -5.971 -7.280 1.00 0.00 H new ATOM 235 N LYS A 20 2.216 -3.786 -5.826 1.00 0.00 N ATOM 236 CA LYS A 20 1.228 -3.573 -4.775 1.00 0.00 C ATOM 237 C LYS A 20 -0.175 -3.458 -5.362 1.00 0.00 C ATOM 238 O LYS A 20 -0.375 -2.824 -6.398 1.00 0.00 O ATOM 239 CB LYS A 20 1.563 -2.310 -3.978 1.00 0.00 C ATOM 240 CG LYS A 20 2.596 -2.536 -2.888 1.00 0.00 C ATOM 241 CD LYS A 20 2.708 -1.332 -1.968 1.00 0.00 C ATOM 242 CE LYS A 20 1.613 -1.332 -0.913 1.00 0.00 C ATOM 243 NZ LYS A 20 1.474 -0.002 -0.257 1.00 0.00 N ATOM 0 H LYS A 20 2.709 -2.942 -6.118 1.00 0.00 H new ATOM 0 HA LYS A 20 1.255 -4.434 -4.107 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.930 -1.545 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.650 -1.922 -3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.325 -3.416 -2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.566 -2.740 -3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.683 -1.334 -1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.648 -0.416 -2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.665 -1.610 -1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.835 -2.087 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.718 -0.044 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.371 0.253 0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.237 0.715 -0.972 1.00 0.00 H new ATOM 257 N SER A 21 -1.145 -4.075 -4.693 1.00 0.00 N ATOM 258 CA SER A 21 -2.529 -4.043 -5.151 1.00 0.00 C ATOM 259 C SER A 21 -3.400 -3.239 -4.191 1.00 0.00 C ATOM 260 O SER A 21 -3.041 -3.035 -3.031 1.00 0.00 O ATOM 261 CB SER A 21 -3.076 -5.465 -5.285 1.00 0.00 C ATOM 262 OG SER A 21 -2.074 -6.357 -5.741 1.00 0.00 O ATOM 0 H SER A 21 -0.997 -4.603 -3.833 1.00 0.00 H new ATOM 0 HA SER A 21 -2.552 -3.559 -6.127 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.457 -5.803 -4.322 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.916 -5.471 -5.980 1.00 0.00 H new ATOM 0 HG SER A 21 -2.449 -7.259 -5.816 1.00 0.00 H new ATOM 268 N PHE A 22 -4.547 -2.783 -4.683 1.00 0.00 N ATOM 269 CA PHE A 22 -5.471 -2.000 -3.871 1.00 0.00 C ATOM 270 C PHE A 22 -6.913 -2.435 -4.114 1.00 0.00 C ATOM 271 O PHE A 22 -7.174 -3.341 -4.907 1.00 0.00 O ATOM 272 CB PHE A 22 -5.317 -0.509 -4.180 1.00 0.00 C ATOM 273 CG PHE A 22 -3.914 -0.003 -4.007 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.912 -0.386 -4.883 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.597 0.857 -2.967 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.619 0.079 -4.726 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.307 1.325 -2.805 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.317 0.935 -3.685 1.00 0.00 C ATOM 0 H PHE A 22 -4.859 -2.942 -5.641 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.230 -2.174 -2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.638 -0.324 -5.205 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.982 0.059 -3.530 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.143 -1.056 -5.698 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.367 1.165 -2.275 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.847 -0.227 -5.416 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.073 1.995 -1.991 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.308 1.299 -3.559 1.00 0.00 H new ATOM 288 N ILE A 23 -7.845 -1.785 -3.425 1.00 0.00 N ATOM 289 CA ILE A 23 -9.260 -2.104 -3.566 1.00 0.00 C ATOM 290 C ILE A 23 -9.901 -1.282 -4.679 1.00 0.00 C ATOM 291 O ILE A 23 -10.585 -1.822 -5.548 1.00 0.00 O ATOM 292 CB ILE A 23 -10.026 -1.857 -2.254 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.476 -2.750 -1.140 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.514 -2.105 -2.454 1.00 0.00 C ATOM 295 CD1 ILE A 23 -8.222 -2.206 -0.492 1.00 0.00 C ATOM 0 H ILE A 23 -7.645 -1.034 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.321 -3.163 -3.819 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.888 -0.816 -1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.243 -2.878 -0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.265 -3.738 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.042 -1.926 -1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.896 -1.430 -3.220 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.672 -3.137 -2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.889 -2.891 0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.439 -2.104 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.433 -1.231 -0.053 1.00 0.00 H new ATOM 307 N GLN A 24 -9.673 0.027 -4.646 1.00 0.00 N ATOM 308 CA GLN A 24 -10.227 0.924 -5.653 1.00 0.00 C ATOM 309 C GLN A 24 -9.140 1.413 -6.604 1.00 0.00 C ATOM 310 O GLN A 24 -7.949 1.260 -6.333 1.00 0.00 O ATOM 311 CB GLN A 24 -10.910 2.118 -4.983 1.00 0.00 C ATOM 312 CG GLN A 24 -12.097 1.731 -4.116 1.00 0.00 C ATOM 313 CD GLN A 24 -12.568 2.868 -3.230 1.00 0.00 C ATOM 314 OE1 GLN A 24 -11.763 3.546 -2.590 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.877 3.084 -3.189 1.00 0.00 N ATOM 0 H GLN A 24 -9.109 0.490 -3.933 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.966 0.369 -6.230 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.180 2.647 -4.370 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.244 2.814 -5.753 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.919 1.409 -4.755 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.825 0.879 -3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.508 2.498 -3.736 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.252 3.836 -2.611 1.00 0.00 H new ATOM 324 N SER A 25 -9.558 2.003 -7.720 1.00 0.00 N ATOM 325 CA SER A 25 -8.620 2.511 -8.714 1.00 0.00 C ATOM 326 C SER A 25 -7.959 3.798 -8.229 1.00 0.00 C ATOM 327 O SER A 25 -6.790 4.054 -8.515 1.00 0.00 O ATOM 328 CB SER A 25 -9.337 2.761 -10.042 1.00 0.00 C ATOM 329 OG SER A 25 -10.249 3.841 -9.934 1.00 0.00 O ATOM 0 H SER A 25 -10.540 2.141 -7.958 1.00 0.00 H new ATOM 0 HA SER A 25 -7.845 1.759 -8.864 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.604 2.976 -10.820 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.870 1.860 -10.346 1.00 0.00 H new ATOM 0 HG SER A 25 -10.693 3.982 -10.796 1.00 0.00 H new ATOM 335 N ALA A 26 -8.718 4.604 -7.494 1.00 0.00 N ATOM 336 CA ALA A 26 -8.207 5.864 -6.967 1.00 0.00 C ATOM 337 C ALA A 26 -7.016 5.630 -6.044 1.00 0.00 C ATOM 338 O ALA A 26 -6.071 6.419 -6.021 1.00 0.00 O ATOM 339 CB ALA A 26 -9.307 6.613 -6.232 1.00 0.00 C ATOM 0 H ALA A 26 -9.689 4.407 -7.250 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.869 6.470 -7.807 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.911 7.552 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.127 6.821 -6.919 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.672 6.004 -5.405 1.00 0.00 H new ATOM 345 N HIS A 27 -7.067 4.541 -5.283 1.00 0.00 N ATOM 346 CA HIS A 27 -5.991 4.203 -4.358 1.00 0.00 C ATOM 347 C HIS A 27 -4.691 3.936 -5.110 1.00 0.00 C ATOM 348 O HIS A 27 -3.633 4.449 -4.743 1.00 0.00 O ATOM 349 CB HIS A 27 -6.373 2.979 -3.525 1.00 0.00 C ATOM 350 CG HIS A 27 -7.521 3.221 -2.595 1.00 0.00 C ATOM 351 ND1 HIS A 27 -7.946 4.355 -1.990 1.00 0.00 N flip ATOM 352 CD2 HIS A 27 -8.383 2.225 -2.188 1.00 0.00 C flip ATOM 353 CE1 HIS A 27 -9.047 4.027 -1.237 1.00 0.00 C flip ATOM 354 NE2 HIS A 27 -9.290 2.736 -1.374 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.842 3.878 -5.289 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.837 5.053 -3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.627 2.158 -4.196 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.507 2.660 -2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.326 1.189 -2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.621 4.713 -0.631 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.049 2.221 -0.927 1.00 0.00 H new ATOM 362 N LEU A 28 -4.777 3.132 -6.163 1.00 0.00 N ATOM 363 CA LEU A 28 -3.607 2.796 -6.967 1.00 0.00 C ATOM 364 C LEU A 28 -3.146 3.998 -7.786 1.00 0.00 C ATOM 365 O LEU A 28 -1.966 4.351 -7.777 1.00 0.00 O ATOM 366 CB LEU A 28 -3.922 1.622 -7.896 1.00 0.00 C ATOM 367 CG LEU A 28 -2.769 1.133 -8.774 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.672 0.516 -7.920 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.271 0.133 -9.805 1.00 0.00 C ATOM 0 H LEU A 28 -5.645 2.700 -6.481 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.802 2.510 -6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.269 0.786 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.750 1.910 -8.545 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.351 1.990 -9.302 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.860 0.174 -8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.292 1.261 -7.221 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.076 -0.330 -7.364 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.437 -0.204 -10.421 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.715 -0.722 -9.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.021 0.608 -10.438 1.00 0.00 H new ATOM 381 N ILE A 29 -4.083 4.622 -8.490 1.00 0.00 N ATOM 382 CA ILE A 29 -3.773 5.786 -9.311 1.00 0.00 C ATOM 383 C ILE A 29 -2.943 6.802 -8.533 1.00 0.00 C ATOM 384 O ILE A 29 -2.123 7.517 -9.108 1.00 0.00 O ATOM 385 CB ILE A 29 -5.054 6.472 -9.822 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.810 5.543 -10.775 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.713 7.784 -10.512 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.275 5.889 -10.920 1.00 0.00 C ATOM 0 H ILE A 29 -5.063 4.341 -8.509 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.198 5.426 -10.164 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.697 6.689 -8.969 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.337 5.580 -11.757 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.721 4.517 -10.417 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.629 8.257 -10.868 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.213 8.447 -9.806 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.053 7.590 -11.357 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.747 5.190 -11.610 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.762 5.824 -9.947 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.373 6.903 -11.308 1.00 0.00 H new ATOM 400 N GLN A 30 -3.160 6.857 -7.223 1.00 0.00 N ATOM 401 CA GLN A 30 -2.430 7.784 -6.367 1.00 0.00 C ATOM 402 C GLN A 30 -1.119 7.167 -5.889 1.00 0.00 C ATOM 403 O GLN A 30 -0.199 7.876 -5.481 1.00 0.00 O ATOM 404 CB GLN A 30 -3.287 8.184 -5.165 1.00 0.00 C ATOM 405 CG GLN A 30 -4.484 9.046 -5.532 1.00 0.00 C ATOM 406 CD GLN A 30 -5.512 9.120 -4.420 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.182 8.974 -3.243 1.00 0.00 O ATOM 408 NE2 GLN A 30 -6.767 9.350 -4.788 1.00 0.00 N ATOM 0 H GLN A 30 -3.835 6.271 -6.732 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.199 8.674 -6.952 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.639 7.282 -4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.666 8.724 -4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.142 10.052 -5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.954 8.645 -6.430 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.996 9.465 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.502 9.412 -4.083 1.00 0.00 H new ATOM 417 N HIS A 31 -1.042 5.841 -5.941 1.00 0.00 N ATOM 418 CA HIS A 31 0.157 5.128 -5.514 1.00 0.00 C ATOM 419 C HIS A 31 1.202 5.107 -6.625 1.00 0.00 C ATOM 420 O HIS A 31 2.311 5.614 -6.455 1.00 0.00 O ATOM 421 CB HIS A 31 -0.195 3.698 -5.102 1.00 0.00 C ATOM 422 CG HIS A 31 0.969 2.757 -5.152 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.002 2.787 -4.239 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.260 1.753 -6.013 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.878 1.844 -4.536 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.451 1.202 -5.609 1.00 0.00 N ATOM 0 H HIS A 31 -1.795 5.239 -6.274 1.00 0.00 H new ATOM 0 HA HIS A 31 0.576 5.653 -4.656 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.599 3.709 -4.090 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.983 3.324 -5.756 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.666 1.443 -6.860 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.788 1.634 -3.994 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.929 0.424 -6.063 1.00 0.00 H new ATOM 434 N GLN A 32 0.841 4.518 -7.760 1.00 0.00 N ATOM 435 CA GLN A 32 1.750 4.431 -8.897 1.00 0.00 C ATOM 436 C GLN A 32 2.588 5.698 -9.022 1.00 0.00 C ATOM 437 O GLN A 32 3.704 5.667 -9.542 1.00 0.00 O ATOM 438 CB GLN A 32 0.963 4.196 -10.188 1.00 0.00 C ATOM 439 CG GLN A 32 0.161 2.904 -10.185 1.00 0.00 C ATOM 440 CD GLN A 32 -0.481 2.613 -11.527 1.00 0.00 C ATOM 441 OE1 GLN A 32 -1.156 3.467 -12.104 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.273 1.403 -12.033 1.00 0.00 N ATOM 0 H GLN A 32 -0.073 4.094 -7.917 1.00 0.00 H new ATOM 0 HA GLN A 32 2.422 3.589 -8.730 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.285 5.034 -10.348 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.656 4.182 -11.029 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.815 2.076 -9.912 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.614 2.964 -9.421 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.293 0.726 -11.521 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.679 1.150 -12.934 1.00 0.00 H new ATOM 451 N ARG A 33 2.044 6.812 -8.543 1.00 0.00 N ATOM 452 CA ARG A 33 2.741 8.091 -8.603 1.00 0.00 C ATOM 453 C ARG A 33 4.097 8.004 -7.908 1.00 0.00 C ATOM 454 O ARG A 33 5.114 8.434 -8.454 1.00 0.00 O ATOM 455 CB ARG A 33 1.895 9.189 -7.957 1.00 0.00 C ATOM 456 CG ARG A 33 0.860 9.791 -8.893 1.00 0.00 C ATOM 457 CD ARG A 33 0.374 11.142 -8.391 1.00 0.00 C ATOM 458 NE ARG A 33 1.434 12.146 -8.407 1.00 0.00 N ATOM 459 CZ ARG A 33 1.413 13.248 -7.666 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.392 13.486 -6.854 1.00 0.00 N ATOM 461 NH2 ARG A 33 2.416 14.115 -7.735 1.00 0.00 N ATOM 0 H ARG A 33 1.122 6.854 -8.109 1.00 0.00 H new ATOM 0 HA ARG A 33 2.904 8.338 -9.652 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.388 8.779 -7.084 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.554 9.981 -7.600 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.290 9.905 -9.888 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.014 9.111 -8.987 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.456 11.482 -9.011 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.009 11.035 -7.376 1.00 0.00 H new ATOM 0 HE ARG A 33 2.234 11.993 -9.021 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.380 12.822 -6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.379 14.333 -6.286 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.204 13.935 -8.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.399 14.961 -7.166 1.00 0.00 H new ATOM 475 N ILE A 34 4.103 7.445 -6.703 1.00 0.00 N ATOM 476 CA ILE A 34 5.334 7.301 -5.935 1.00 0.00 C ATOM 477 C ILE A 34 6.470 6.780 -6.808 1.00 0.00 C ATOM 478 O ILE A 34 7.645 6.954 -6.486 1.00 0.00 O ATOM 479 CB ILE A 34 5.143 6.349 -4.739 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.981 4.908 -5.227 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.938 6.772 -3.912 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.551 3.880 -4.275 1.00 0.00 C ATOM 0 H ILE A 34 3.270 7.085 -6.237 1.00 0.00 H new ATOM 0 HA ILE A 34 5.591 8.293 -5.563 1.00 0.00 H new ATOM 0 HB ILE A 34 6.029 6.402 -4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.922 4.702 -5.380 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.469 4.804 -6.196 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.816 6.090 -3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.090 7.785 -3.539 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.043 6.745 -4.533 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.401 2.881 -4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.618 4.060 -4.141 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.046 3.956 -3.312 1.00 0.00 H new ATOM 494 N HIS A 35 6.111 6.142 -7.918 1.00 0.00 N ATOM 495 CA HIS A 35 7.101 5.598 -8.841 1.00 0.00 C ATOM 496 C HIS A 35 7.418 6.598 -9.949 1.00 0.00 C ATOM 497 O HIS A 35 8.577 6.777 -10.325 1.00 0.00 O ATOM 498 CB HIS A 35 6.596 4.288 -9.449 1.00 0.00 C ATOM 499 CG HIS A 35 6.213 3.263 -8.427 1.00 0.00 C ATOM 500 ND1 HIS A 35 5.064 2.566 -8.260 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 7.059 2.851 -7.419 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 5.236 1.753 -7.167 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 6.448 1.944 -6.678 1.00 0.00 N flip ATOM 0 H HIS A 35 5.143 5.989 -8.200 1.00 0.00 H new ATOM 0 HA HIS A 35 8.015 5.402 -8.281 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.733 4.499 -10.081 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.371 3.874 -10.094 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.064 3.213 -7.260 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.500 1.069 -6.771 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.845 1.471 -5.866 1.00 0.00 H new