USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 15 CYS SG : rot -10:sc= -1.57 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 1 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.981 K(o=-2.3,f=-6.7!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -0.76 F(o=-3.3,f=-2.3) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -6.62 F(o=-7.6!,f=-6.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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 24 GLN : amide:sc= -0.213 K(o=-0.21,f=-3.5!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.000317 X(o=-0.00032,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.54 X(o=-0.54,f=-0.39) USER MOD Single : A 32 GLN : amide:sc= -0.877 X(o=-0.88,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.775 -8.530 -6.619 1.00 0.00 N ATOM 103 CA ARG A 11 -7.547 -7.295 -6.560 1.00 0.00 C ATOM 104 C ARG A 11 -7.756 -6.717 -7.957 1.00 0.00 C ATOM 105 O ARG A 11 -6.992 -6.981 -8.885 1.00 0.00 O ATOM 106 CB ARG A 11 -6.842 -6.269 -5.672 1.00 0.00 C ATOM 107 CG ARG A 11 -7.007 -6.535 -4.184 1.00 0.00 C ATOM 108 CD ARG A 11 -8.439 -6.293 -3.731 1.00 0.00 C ATOM 109 NE ARG A 11 -8.549 -6.228 -2.276 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.700 -6.324 -1.621 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.834 -6.490 -2.288 1.00 0.00 N ATOM 112 NH2 ARG A 11 -9.719 -6.256 -0.296 1.00 0.00 N ATOM 0 HA ARG A 11 -8.522 -7.526 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.780 -6.260 -5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.230 -5.276 -5.900 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.723 -7.564 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.332 -5.891 -3.621 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.804 -5.362 -4.164 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.078 -7.092 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.695 -6.102 -1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.823 -6.544 -3.307 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.717 -6.563 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.849 -6.130 0.221 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.604 -6.330 0.206 1.00 0.00 H new ATOM 126 N PRO A 12 -8.816 -5.909 -8.111 1.00 0.00 N ATOM 127 CA PRO A 12 -9.150 -5.277 -9.390 1.00 0.00 C ATOM 128 C PRO A 12 -8.147 -4.197 -9.783 1.00 0.00 C ATOM 129 O PRO A 12 -8.300 -3.538 -10.811 1.00 0.00 O ATOM 130 CB PRO A 12 -10.526 -4.659 -9.132 1.00 0.00 C ATOM 131 CG PRO A 12 -10.571 -4.436 -7.660 1.00 0.00 C ATOM 132 CD PRO A 12 -9.769 -5.551 -7.047 1.00 0.00 C ATOM 0 HA PRO A 12 -9.136 -5.992 -10.213 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.649 -3.724 -9.678 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.326 -5.325 -9.456 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.151 -3.464 -7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.598 -4.448 -7.295 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.257 -5.227 -6.141 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.400 -6.396 -6.772 1.00 0.00 H new ATOM 140 N HIS A 13 -7.120 -4.022 -8.957 1.00 0.00 N ATOM 141 CA HIS A 13 -6.090 -3.023 -9.219 1.00 0.00 C ATOM 142 C HIS A 13 -4.751 -3.455 -8.630 1.00 0.00 C ATOM 143 O HIS A 13 -4.659 -3.787 -7.448 1.00 0.00 O ATOM 144 CB HIS A 13 -6.503 -1.670 -8.639 1.00 0.00 C ATOM 145 CG HIS A 13 -7.969 -1.386 -8.765 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.963 -1.441 -7.849 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.560 -0.994 -9.948 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.125 -1.084 -8.488 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.854 -0.818 -9.753 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.979 -4.559 -8.101 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.978 -2.928 -10.299 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.224 -1.635 -7.586 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.944 -0.882 -9.143 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.045 -0.853 -10.887 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.102 -1.030 -8.030 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.530 -0.526 -10.459 1.00 0.00 H new ATOM 157 N LYS A 14 -3.715 -3.448 -9.461 1.00 0.00 N ATOM 158 CA LYS A 14 -2.380 -3.839 -9.024 1.00 0.00 C ATOM 159 C LYS A 14 -1.321 -2.910 -9.610 1.00 0.00 C ATOM 160 O LYS A 14 -1.389 -2.536 -10.781 1.00 0.00 O ATOM 161 CB LYS A 14 -2.088 -5.284 -9.435 1.00 0.00 C ATOM 162 CG LYS A 14 -0.658 -5.717 -9.165 1.00 0.00 C ATOM 163 CD LYS A 14 -0.264 -6.909 -10.021 1.00 0.00 C ATOM 164 CE LYS A 14 1.166 -7.346 -9.744 1.00 0.00 C ATOM 165 NZ LYS A 14 1.589 -8.458 -10.639 1.00 0.00 N ATOM 0 H LYS A 14 -3.774 -3.176 -10.442 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.345 -3.762 -7.937 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.767 -5.949 -8.901 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.299 -5.400 -10.498 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.018 -4.886 -9.364 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.547 -5.973 -8.111 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.943 -7.739 -9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.369 -6.652 -11.075 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.837 -6.498 -9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.254 -7.663 -8.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.569 -8.727 -10.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.964 -9.277 -10.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.529 -8.148 -11.630 1.00 0.00 H new ATOM 179 N CYS A 15 -0.344 -2.541 -8.788 1.00 0.00 N ATOM 180 CA CYS A 15 0.729 -1.656 -9.225 1.00 0.00 C ATOM 181 C CYS A 15 1.661 -2.371 -10.199 1.00 0.00 C ATOM 182 O CYS A 15 2.202 -3.432 -9.891 1.00 0.00 O ATOM 183 CB CYS A 15 1.524 -1.151 -8.019 1.00 0.00 C ATOM 184 SG CYS A 15 2.686 0.198 -8.406 1.00 0.00 S ATOM 0 H CYS A 15 -0.273 -2.841 -7.816 1.00 0.00 H new ATOM 0 HA CYS A 15 0.279 -0.806 -9.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.826 -0.807 -7.256 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.081 -1.984 -7.590 1.00 0.00 H new ATOM 0 HG CYS A 15 2.774 0.338 -9.695 1.00 0.00 H new ATOM 189 N ASN A 16 1.844 -1.781 -11.376 1.00 0.00 N ATOM 190 CA ASN A 16 2.710 -2.361 -12.396 1.00 0.00 C ATOM 191 C ASN A 16 4.154 -1.905 -12.207 1.00 0.00 C ATOM 192 O ASN A 16 4.951 -1.935 -13.143 1.00 0.00 O ATOM 193 CB ASN A 16 2.219 -1.972 -13.792 1.00 0.00 C ATOM 194 CG ASN A 16 1.098 -2.868 -14.281 1.00 0.00 C ATOM 195 OD1 ASN A 16 -0.045 -2.747 -13.840 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.421 -3.775 -15.196 1.00 0.00 N ATOM 0 H ASN A 16 1.404 -0.902 -11.647 1.00 0.00 H new ATOM 0 HA ASN A 16 2.674 -3.446 -12.294 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.874 -0.938 -13.778 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.052 -2.021 -14.494 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.709 -4.407 -15.562 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.382 -3.840 -15.533 1.00 0.00 H new ATOM 203 N GLU A 17 4.481 -1.485 -10.989 1.00 0.00 N ATOM 204 CA GLU A 17 5.829 -1.024 -10.678 1.00 0.00 C ATOM 205 C GLU A 17 6.464 -1.890 -9.593 1.00 0.00 C ATOM 206 O GLU A 17 7.502 -2.515 -9.811 1.00 0.00 O ATOM 207 CB GLU A 17 5.800 0.438 -10.226 1.00 0.00 C ATOM 208 CG GLU A 17 5.188 1.379 -11.250 1.00 0.00 C ATOM 209 CD GLU A 17 6.037 1.514 -12.499 1.00 0.00 C ATOM 210 OE1 GLU A 17 5.853 0.704 -13.432 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.885 2.429 -12.544 1.00 0.00 O ATOM 0 H GLU A 17 3.832 -1.454 -10.203 1.00 0.00 H new ATOM 0 HA GLU A 17 6.431 -1.106 -11.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.237 0.511 -9.296 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.818 0.763 -10.009 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.198 1.016 -11.526 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.053 2.362 -10.799 1.00 0.00 H new ATOM 218 N CYS A 18 5.833 -1.920 -8.424 1.00 0.00 N ATOM 219 CA CYS A 18 6.335 -2.708 -7.305 1.00 0.00 C ATOM 220 C CYS A 18 5.642 -4.065 -7.240 1.00 0.00 C ATOM 221 O CYS A 18 6.279 -5.089 -6.997 1.00 0.00 O ATOM 222 CB CYS A 18 6.127 -1.953 -5.990 1.00 0.00 C ATOM 223 SG CYS A 18 4.390 -1.533 -5.641 1.00 0.00 S ATOM 0 H CYS A 18 4.973 -1.408 -8.227 1.00 0.00 H new ATOM 0 HA CYS A 18 7.402 -2.872 -7.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.515 -2.558 -5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.714 -1.035 -6.014 1.00 0.00 H new ATOM 0 HG CYS A 18 3.863 -0.964 -6.685 1.00 0.00 H new ATOM 228 N GLY A 19 4.330 -4.065 -7.460 1.00 0.00 N ATOM 229 CA GLY A 19 3.571 -5.301 -7.423 1.00 0.00 C ATOM 230 C GLY A 19 2.503 -5.294 -6.347 1.00 0.00 C ATOM 231 O GLY A 19 1.952 -6.339 -6.002 1.00 0.00 O ATOM 0 H GLY A 19 3.780 -3.231 -7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.103 -5.466 -8.394 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.250 -6.136 -7.251 1.00 0.00 H new ATOM 235 N LYS A 20 2.211 -4.112 -5.814 1.00 0.00 N ATOM 236 CA LYS A 20 1.202 -3.972 -4.771 1.00 0.00 C ATOM 237 C LYS A 20 -0.203 -4.087 -5.353 1.00 0.00 C ATOM 238 O LYS A 20 -0.376 -4.166 -6.569 1.00 0.00 O ATOM 239 CB LYS A 20 1.361 -2.627 -4.057 1.00 0.00 C ATOM 240 CG LYS A 20 2.347 -2.664 -2.903 1.00 0.00 C ATOM 241 CD LYS A 20 2.324 -1.369 -2.108 1.00 0.00 C ATOM 242 CE LYS A 20 3.667 -1.096 -1.449 1.00 0.00 C ATOM 243 NZ LYS A 20 3.757 -1.713 -0.097 1.00 0.00 N ATOM 0 H LYS A 20 2.659 -3.237 -6.087 1.00 0.00 H new ATOM 0 HA LYS A 20 1.345 -4.778 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.687 -1.878 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.389 -2.307 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.108 -3.500 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.352 -2.838 -3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.066 -0.540 -2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.547 -1.423 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.467 -1.485 -2.080 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.820 -0.020 -1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.687 -1.504 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.010 -1.324 0.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.637 -2.743 -0.177 1.00 0.00 H new ATOM 257 N SER A 21 -1.203 -4.095 -4.478 1.00 0.00 N ATOM 258 CA SER A 21 -2.593 -4.203 -4.905 1.00 0.00 C ATOM 259 C SER A 21 -3.500 -3.352 -4.023 1.00 0.00 C ATOM 260 O SER A 21 -3.279 -3.232 -2.818 1.00 0.00 O ATOM 261 CB SER A 21 -3.048 -5.663 -4.867 1.00 0.00 C ATOM 262 OG SER A 21 -2.654 -6.289 -3.657 1.00 0.00 O ATOM 0 H SER A 21 -1.076 -4.028 -3.468 1.00 0.00 H new ATOM 0 HA SER A 21 -2.663 -3.835 -5.929 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.132 -5.712 -4.969 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.623 -6.202 -5.714 1.00 0.00 H new ATOM 0 HG SER A 21 -2.958 -7.221 -3.657 1.00 0.00 H new ATOM 268 N PHE A 22 -4.524 -2.763 -4.632 1.00 0.00 N ATOM 269 CA PHE A 22 -5.466 -1.922 -3.903 1.00 0.00 C ATOM 270 C PHE A 22 -6.903 -2.372 -4.152 1.00 0.00 C ATOM 271 O PHE A 22 -7.163 -3.193 -5.032 1.00 0.00 O ATOM 272 CB PHE A 22 -5.299 -0.458 -4.315 1.00 0.00 C ATOM 273 CG PHE A 22 -3.921 0.083 -4.064 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.885 -0.187 -4.944 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.660 0.860 -2.947 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.615 0.309 -4.716 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.393 1.359 -2.714 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.369 1.082 -3.598 1.00 0.00 C ATOM 0 H PHE A 22 -4.722 -2.853 -5.628 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.253 -2.019 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.532 -0.359 -5.375 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.023 0.149 -3.771 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.072 -0.792 -5.819 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.456 1.078 -2.251 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.817 0.093 -5.411 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.203 1.966 -1.841 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.377 1.469 -3.416 1.00 0.00 H new ATOM 288 N ILE A 23 -7.830 -1.829 -3.371 1.00 0.00 N ATOM 289 CA ILE A 23 -9.240 -2.173 -3.507 1.00 0.00 C ATOM 290 C ILE A 23 -9.909 -1.334 -4.590 1.00 0.00 C ATOM 291 O ILE A 23 -10.721 -1.837 -5.366 1.00 0.00 O ATOM 292 CB ILE A 23 -9.997 -1.978 -2.180 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.384 -2.853 -1.085 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.473 -2.303 -2.360 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.631 -2.331 0.314 1.00 0.00 C ATOM 0 H ILE A 23 -7.630 -1.149 -2.637 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.283 -3.225 -3.789 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.908 -0.934 -1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.792 -3.861 -1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.309 -2.930 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.995 -2.161 -1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.902 -1.643 -3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.581 -3.339 -2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.168 -3.001 1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.199 -1.335 0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.704 -2.281 0.499 1.00 0.00 H new ATOM 307 N GLN A 24 -9.562 -0.052 -4.636 1.00 0.00 N ATOM 308 CA GLN A 24 -10.128 0.858 -5.625 1.00 0.00 C ATOM 309 C GLN A 24 -9.046 1.390 -6.559 1.00 0.00 C ATOM 310 O GLN A 24 -7.885 1.519 -6.170 1.00 0.00 O ATOM 311 CB GLN A 24 -10.837 2.022 -4.931 1.00 0.00 C ATOM 312 CG GLN A 24 -11.927 1.583 -3.967 1.00 0.00 C ATOM 313 CD GLN A 24 -13.215 1.208 -4.674 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.200 0.506 -5.685 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.339 1.676 -4.144 1.00 0.00 N ATOM 0 H GLN A 24 -8.892 0.380 -4.000 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.853 0.302 -6.219 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.100 2.614 -4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.274 2.674 -5.688 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.573 0.730 -3.388 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.126 2.388 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.305 2.255 -3.305 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.237 1.457 -4.576 1.00 0.00 H new ATOM 324 N SER A 25 -9.434 1.696 -7.793 1.00 0.00 N ATOM 325 CA SER A 25 -8.496 2.211 -8.784 1.00 0.00 C ATOM 326 C SER A 25 -7.905 3.543 -8.332 1.00 0.00 C ATOM 327 O SER A 25 -6.749 3.851 -8.621 1.00 0.00 O ATOM 328 CB SER A 25 -9.191 2.380 -10.136 1.00 0.00 C ATOM 329 OG SER A 25 -10.315 3.237 -10.027 1.00 0.00 O ATOM 0 H SER A 25 -10.391 1.596 -8.130 1.00 0.00 H new ATOM 0 HA SER A 25 -7.685 1.491 -8.889 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.488 2.788 -10.862 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.507 1.406 -10.511 1.00 0.00 H new ATOM 0 HG SER A 25 -10.741 3.331 -10.904 1.00 0.00 H new ATOM 335 N ALA A 26 -8.708 4.329 -7.622 1.00 0.00 N ATOM 336 CA ALA A 26 -8.265 5.627 -7.128 1.00 0.00 C ATOM 337 C ALA A 26 -7.052 5.482 -6.216 1.00 0.00 C ATOM 338 O ALA A 26 -6.088 6.242 -6.323 1.00 0.00 O ATOM 339 CB ALA A 26 -9.399 6.327 -6.395 1.00 0.00 C ATOM 0 H ALA A 26 -9.669 4.089 -7.376 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.972 6.234 -7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.054 7.295 -6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.237 6.473 -7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.719 5.716 -5.551 1.00 0.00 H new ATOM 345 N HIS A 27 -7.105 4.504 -5.318 1.00 0.00 N ATOM 346 CA HIS A 27 -6.009 4.260 -4.386 1.00 0.00 C ATOM 347 C HIS A 27 -4.727 3.913 -5.135 1.00 0.00 C ATOM 348 O HIS A 27 -3.633 4.311 -4.732 1.00 0.00 O ATOM 349 CB HIS A 27 -6.373 3.131 -3.422 1.00 0.00 C ATOM 350 CG HIS A 27 -7.538 3.451 -2.537 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.394 2.489 -2.042 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.986 4.634 -2.056 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.319 3.068 -1.297 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.093 4.369 -1.289 1.00 0.00 N ATOM 0 H HIS A 27 -7.895 3.867 -5.215 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.839 5.173 -3.815 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.600 2.233 -3.996 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.507 2.902 -2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.553 5.606 -2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.123 2.563 -0.782 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.651 5.064 -0.793 1.00 0.00 H new ATOM 362 N LEU A 28 -4.868 3.168 -6.226 1.00 0.00 N ATOM 363 CA LEU A 28 -3.720 2.765 -7.031 1.00 0.00 C ATOM 364 C LEU A 28 -3.175 3.945 -7.831 1.00 0.00 C ATOM 365 O LEU A 28 -1.975 4.219 -7.810 1.00 0.00 O ATOM 366 CB LEU A 28 -4.110 1.629 -7.979 1.00 0.00 C ATOM 367 CG LEU A 28 -2.990 1.077 -8.861 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.937 0.379 -8.013 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.554 0.123 -9.905 1.00 0.00 C ATOM 0 H LEU A 28 -5.766 2.831 -6.573 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.939 2.415 -6.356 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.515 0.810 -7.385 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.914 1.982 -8.625 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.516 1.912 -9.378 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.148 -0.007 -8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.511 1.089 -7.304 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.397 -0.446 -7.468 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.743 -0.260 -10.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.054 -0.708 -9.407 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.270 0.653 -10.533 1.00 0.00 H new ATOM 381 N ILE A 29 -4.065 4.639 -8.532 1.00 0.00 N ATOM 382 CA ILE A 29 -3.673 5.791 -9.334 1.00 0.00 C ATOM 383 C ILE A 29 -2.868 6.789 -8.508 1.00 0.00 C ATOM 384 O ILE A 29 -2.031 7.517 -9.041 1.00 0.00 O ATOM 385 CB ILE A 29 -4.901 6.506 -9.929 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.665 5.564 -10.861 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.473 7.763 -10.672 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.126 5.923 -11.017 1.00 0.00 C ATOM 0 H ILE A 29 -5.062 4.424 -8.561 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.053 5.413 -10.147 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.564 6.797 -9.114 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.190 5.573 -11.842 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.588 4.546 -10.479 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.351 8.257 -11.087 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.968 8.439 -9.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.793 7.494 -11.480 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.605 5.213 -11.691 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.616 5.886 -10.044 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.212 6.929 -11.429 1.00 0.00 H new ATOM 400 N GLN A 30 -3.127 6.815 -7.205 1.00 0.00 N ATOM 401 CA GLN A 30 -2.425 7.722 -6.305 1.00 0.00 C ATOM 402 C GLN A 30 -1.118 7.105 -5.820 1.00 0.00 C ATOM 403 O GLN A 30 -0.220 7.810 -5.358 1.00 0.00 O ATOM 404 CB GLN A 30 -3.311 8.075 -5.109 1.00 0.00 C ATOM 405 CG GLN A 30 -4.496 8.957 -5.468 1.00 0.00 C ATOM 406 CD GLN A 30 -4.090 10.184 -6.261 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.581 10.413 -7.367 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.188 10.981 -5.699 1.00 0.00 N ATOM 0 H GLN A 30 -3.818 6.219 -6.749 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.192 8.633 -6.857 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.678 7.154 -4.656 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.706 8.582 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.214 8.376 -6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.001 9.270 -4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.807 10.753 -4.781 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.876 11.821 -6.186 1.00 0.00 H new ATOM 417 N HIS A 31 -1.016 5.784 -5.928 1.00 0.00 N ATOM 418 CA HIS A 31 0.182 5.071 -5.501 1.00 0.00 C ATOM 419 C HIS A 31 1.228 5.051 -6.612 1.00 0.00 C ATOM 420 O HIS A 31 2.301 5.637 -6.477 1.00 0.00 O ATOM 421 CB HIS A 31 -0.169 3.642 -5.088 1.00 0.00 C ATOM 422 CG HIS A 31 1.021 2.738 -4.988 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.915 2.783 -3.939 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.462 1.759 -5.814 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.855 1.873 -4.124 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.602 1.238 -5.255 1.00 0.00 N ATOM 0 H HIS A 31 -1.749 5.186 -6.308 1.00 0.00 H new ATOM 0 HA HIS A 31 0.600 5.596 -4.642 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.679 3.666 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.871 3.226 -5.810 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.002 1.447 -6.740 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.688 1.681 -3.464 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.163 0.483 -5.649 1.00 0.00 H new ATOM 434 N GLN A 32 0.906 4.371 -7.708 1.00 0.00 N ATOM 435 CA GLN A 32 1.818 4.273 -8.841 1.00 0.00 C ATOM 436 C GLN A 32 2.612 5.564 -9.014 1.00 0.00 C ATOM 437 O GLN A 32 3.755 5.545 -9.470 1.00 0.00 O ATOM 438 CB GLN A 32 1.043 3.962 -10.122 1.00 0.00 C ATOM 439 CG GLN A 32 0.375 2.596 -10.113 1.00 0.00 C ATOM 440 CD GLN A 32 -0.262 2.249 -11.444 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.261 3.056 -12.375 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.810 1.044 -11.542 1.00 0.00 N ATOM 0 H GLN A 32 0.021 3.880 -7.835 1.00 0.00 H new ATOM 0 HA GLN A 32 2.518 3.461 -8.642 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.282 4.728 -10.272 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.724 4.019 -10.971 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.114 1.836 -9.859 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.386 2.573 -9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.788 0.407 -10.745 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.253 0.755 -12.414 1.00 0.00 H new ATOM 451 N ARG A 33 1.998 6.684 -8.646 1.00 0.00 N ATOM 452 CA ARG A 33 2.647 7.984 -8.762 1.00 0.00 C ATOM 453 C ARG A 33 4.009 7.976 -8.074 1.00 0.00 C ATOM 454 O ARG A 33 5.011 8.394 -8.654 1.00 0.00 O ATOM 455 CB ARG A 33 1.763 9.075 -8.155 1.00 0.00 C ATOM 456 CG ARG A 33 0.619 9.505 -9.058 1.00 0.00 C ATOM 457 CD ARG A 33 -0.023 10.794 -8.569 1.00 0.00 C ATOM 458 NE ARG A 33 -0.640 11.546 -9.658 1.00 0.00 N ATOM 459 CZ ARG A 33 -1.554 12.492 -9.472 1.00 0.00 C ATOM 460 NH1 ARG A 33 -1.955 12.799 -8.247 1.00 0.00 N ATOM 461 NH2 ARG A 33 -2.069 13.132 -10.514 1.00 0.00 N ATOM 0 H ARG A 33 1.052 6.717 -8.265 1.00 0.00 H new ATOM 0 HA ARG A 33 2.796 8.194 -9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.354 8.716 -7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.379 9.944 -7.925 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.989 9.644 -10.074 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.132 8.716 -9.097 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.777 10.561 -7.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.731 11.413 -8.083 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.354 11.333 -10.614 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.562 12.309 -7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.657 13.526 -8.107 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.763 12.898 -11.458 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.771 13.858 -10.371 1.00 0.00 H new ATOM 475 N ILE A 34 4.036 7.497 -6.834 1.00 0.00 N ATOM 476 CA ILE A 34 5.274 7.434 -6.067 1.00 0.00 C ATOM 477 C ILE A 34 6.419 6.890 -6.916 1.00 0.00 C ATOM 478 O ILE A 34 7.591 7.123 -6.619 1.00 0.00 O ATOM 479 CB ILE A 34 5.116 6.553 -4.814 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.000 5.080 -5.211 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.899 6.988 -4.011 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.588 4.131 -4.189 1.00 0.00 C ATOM 0 H ILE A 34 3.215 7.147 -6.340 1.00 0.00 H new ATOM 0 HA ILE A 34 5.506 8.453 -5.757 1.00 0.00 H new ATOM 0 HB ILE A 34 6.001 6.673 -4.189 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.949 4.834 -5.361 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.502 4.929 -6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.801 6.356 -3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.019 8.026 -3.702 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.004 6.894 -4.626 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.471 3.104 -4.536 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.647 4.350 -4.056 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.070 4.254 -3.238 1.00 0.00 H new ATOM 494 N HIS A 35 6.071 6.166 -7.975 1.00 0.00 N ATOM 495 CA HIS A 35 7.070 5.591 -8.869 1.00 0.00 C ATOM 496 C HIS A 35 7.376 6.540 -10.024 1.00 0.00 C ATOM 497 O HIS A 35 8.521 6.945 -10.223 1.00 0.00 O ATOM 498 CB HIS A 35 6.585 4.247 -9.412 1.00 0.00 C ATOM 499 CG HIS A 35 6.435 3.194 -8.358 1.00 0.00 C ATOM 500 ND1 HIS A 35 5.333 2.569 -7.881 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 7.503 2.668 -7.661 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 5.751 1.686 -6.916 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.065 1.765 -6.803 1.00 0.00 N flip ATOM 0 H HIS A 35 5.106 5.964 -8.235 1.00 0.00 H new ATOM 0 HA HIS A 35 7.986 5.435 -8.299 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.626 4.390 -9.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.287 3.895 -10.168 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.537 2.951 -7.796 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.110 1.033 -6.343 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.643 1.221 -6.162 1.00 0.00 H new