USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 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 0:sc= -0.776 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 1.47 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.91! C(o=-9!,f=-12!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.77! C(o=-9!,f=-13!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -3.68 F(o=-4.7!,f=-3.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.683 F(o=-0.039,f=0.68) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.000431 (180deg=-0.0887) USER MOD Single : A 21 SER OG : rot -37:sc= -1.62 USER MOD Single : A 24 GLN : amide:sc= -0.119 K(o=-0.12,f=-2.3) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.961 K(o=-0.96,f=-2!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.1 X(o=-1.1,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.636 -7.827 -5.120 1.00 0.00 N ATOM 103 CA ARG A 11 -7.411 -6.716 -5.660 1.00 0.00 C ATOM 104 C ARG A 11 -7.254 -6.630 -7.175 1.00 0.00 C ATOM 105 O ARG A 11 -6.196 -6.924 -7.732 1.00 0.00 O ATOM 106 CB ARG A 11 -6.972 -5.400 -5.016 1.00 0.00 C ATOM 107 CG ARG A 11 -7.262 -5.325 -3.525 1.00 0.00 C ATOM 108 CD ARG A 11 -6.295 -6.185 -2.727 1.00 0.00 C ATOM 109 NE ARG A 11 -6.058 -5.645 -1.390 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.616 -6.374 -0.371 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.365 -7.665 -0.535 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.425 -5.810 0.815 1.00 0.00 N ATOM 0 HA ARG A 11 -8.462 -6.893 -5.430 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.902 -5.266 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.476 -4.574 -5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.191 -4.290 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.284 -5.652 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.693 -7.196 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.348 -6.258 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.242 -4.654 -1.230 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.511 -8.101 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.026 -8.222 0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.618 -4.817 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.086 -6.370 1.597 1.00 0.00 H new ATOM 126 N PRO A 12 -8.332 -6.218 -7.860 1.00 0.00 N ATOM 127 CA PRO A 12 -8.339 -6.084 -9.319 1.00 0.00 C ATOM 128 C PRO A 12 -7.470 -4.926 -9.799 1.00 0.00 C ATOM 129 O PRO A 12 -7.349 -4.684 -11.001 1.00 0.00 O ATOM 130 CB PRO A 12 -9.811 -5.818 -9.644 1.00 0.00 C ATOM 131 CG PRO A 12 -10.369 -5.214 -8.402 1.00 0.00 C ATOM 132 CD PRO A 12 -9.626 -5.851 -7.261 1.00 0.00 C ATOM 0 HA PRO A 12 -7.933 -6.968 -9.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.913 -5.143 -10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.332 -6.739 -9.905 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.234 -4.132 -8.400 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.440 -5.402 -8.324 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.501 -5.160 -6.427 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.153 -6.724 -6.876 1.00 0.00 H new ATOM 140 N HIS A 13 -6.866 -4.214 -8.853 1.00 0.00 N ATOM 141 CA HIS A 13 -6.006 -3.082 -9.181 1.00 0.00 C ATOM 142 C HIS A 13 -4.596 -3.296 -8.641 1.00 0.00 C ATOM 143 O HIS A 13 -4.273 -2.872 -7.531 1.00 0.00 O ATOM 144 CB HIS A 13 -6.592 -1.789 -8.611 1.00 0.00 C ATOM 145 CG HIS A 13 -8.060 -1.635 -8.863 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.130 -2.043 -8.142 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.570 -0.995 -9.973 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.255 -1.645 -8.821 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.890 -1.015 -9.923 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.956 -4.400 -7.854 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.951 -3.001 -10.267 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.411 -1.761 -7.536 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.066 -0.939 -9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.982 -0.547 -10.760 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.273 -1.819 -8.505 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.520 -0.613 -10.617 1.00 0.00 H new ATOM 157 N LYS A 14 -3.759 -3.958 -9.432 1.00 0.00 N ATOM 158 CA LYS A 14 -2.382 -4.230 -9.036 1.00 0.00 C ATOM 159 C LYS A 14 -1.434 -3.180 -9.607 1.00 0.00 C ATOM 160 O LYS A 14 -1.542 -2.801 -10.773 1.00 0.00 O ATOM 161 CB LYS A 14 -1.960 -5.623 -9.506 1.00 0.00 C ATOM 162 CG LYS A 14 -0.486 -5.918 -9.287 1.00 0.00 C ATOM 163 CD LYS A 14 -0.041 -7.145 -10.064 1.00 0.00 C ATOM 164 CE LYS A 14 1.472 -7.190 -10.218 1.00 0.00 C ATOM 165 NZ LYS A 14 1.932 -8.482 -10.798 1.00 0.00 N ATOM 0 H LYS A 14 -4.011 -4.317 -10.353 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.329 -4.189 -7.948 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.554 -6.370 -8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.188 -5.724 -10.567 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.108 -5.057 -9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.299 -6.072 -8.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.382 -8.045 -9.552 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.508 -7.142 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.797 -6.369 -10.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.941 -7.041 -9.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.968 -8.473 -10.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.645 -9.264 -10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.505 -8.612 -11.737 1.00 0.00 H new ATOM 179 N CYS A 15 -0.506 -2.715 -8.778 1.00 0.00 N ATOM 180 CA CYS A 15 0.462 -1.709 -9.200 1.00 0.00 C ATOM 181 C CYS A 15 1.378 -2.260 -10.289 1.00 0.00 C ATOM 182 O CYS A 15 1.958 -3.335 -10.142 1.00 0.00 O ATOM 183 CB CYS A 15 1.296 -1.241 -8.006 1.00 0.00 C ATOM 184 SG CYS A 15 2.439 0.126 -8.387 1.00 0.00 S ATOM 0 H CYS A 15 -0.403 -3.019 -7.810 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.087 -0.860 -9.606 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.624 -0.926 -7.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.871 -2.085 -7.625 1.00 0.00 H new ATOM 0 HG CYS A 15 2.324 0.451 -9.641 1.00 0.00 H new ATOM 189 N ASN A 16 1.503 -1.514 -11.382 1.00 0.00 N ATOM 190 CA ASN A 16 2.348 -1.927 -12.497 1.00 0.00 C ATOM 191 C ASN A 16 3.769 -1.398 -12.328 1.00 0.00 C ATOM 192 O ASN A 16 4.516 -1.277 -13.298 1.00 0.00 O ATOM 193 CB ASN A 16 1.761 -1.432 -13.820 1.00 0.00 C ATOM 194 CG ASN A 16 2.094 -2.350 -14.980 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.095 -3.083 -15.460 1.00 0.00 O flip ATOM 196 ND2 ASN A 16 3.235 -2.401 -15.439 1.00 0.00 N flip ATOM 0 H ASN A 16 1.030 -0.621 -11.519 1.00 0.00 H new ATOM 0 HA ASN A 16 2.384 -3.016 -12.509 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.678 -1.349 -13.725 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.140 -0.432 -14.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.972 -1.820 -15.039 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.444 -3.024 -16.219 1.00 0.00 H new ATOM 203 N GLU A 17 4.134 -1.084 -11.088 1.00 0.00 N ATOM 204 CA GLU A 17 5.465 -0.567 -10.793 1.00 0.00 C ATOM 205 C GLU A 17 6.187 -1.464 -9.791 1.00 0.00 C ATOM 206 O GLU A 17 7.370 -1.767 -9.951 1.00 0.00 O ATOM 207 CB GLU A 17 5.373 0.858 -10.244 1.00 0.00 C ATOM 208 CG GLU A 17 4.822 1.861 -11.244 1.00 0.00 C ATOM 209 CD GLU A 17 5.875 2.354 -12.217 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.068 2.357 -11.847 1.00 0.00 O ATOM 211 OE2 GLU A 17 5.508 2.736 -13.347 1.00 0.00 O ATOM 0 H GLU A 17 3.527 -1.179 -10.273 1.00 0.00 H new ATOM 0 HA GLU A 17 6.036 -0.555 -11.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.739 0.856 -9.357 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.365 1.181 -9.927 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.005 1.402 -11.801 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.403 2.712 -10.706 1.00 0.00 H new ATOM 218 N CYS A 18 5.466 -1.885 -8.757 1.00 0.00 N ATOM 219 CA CYS A 18 6.036 -2.745 -7.727 1.00 0.00 C ATOM 220 C CYS A 18 5.244 -4.044 -7.604 1.00 0.00 C ATOM 221 O CYS A 18 5.815 -5.134 -7.600 1.00 0.00 O ATOM 222 CB CYS A 18 6.058 -2.019 -6.381 1.00 0.00 C ATOM 223 SG CYS A 18 4.435 -1.382 -5.853 1.00 0.00 S ATOM 0 H CYS A 18 4.486 -1.644 -8.610 1.00 0.00 H new ATOM 0 HA CYS A 18 7.058 -2.989 -8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.434 -2.701 -5.619 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.761 -1.188 -6.440 1.00 0.00 H new ATOM 0 HG CYS A 18 3.820 -0.861 -6.873 1.00 0.00 H new ATOM 228 N GLY A 19 3.924 -3.919 -7.505 1.00 0.00 N ATOM 229 CA GLY A 19 3.075 -5.089 -7.384 1.00 0.00 C ATOM 230 C GLY A 19 1.941 -4.884 -6.399 1.00 0.00 C ATOM 231 O GLY A 19 0.954 -5.619 -6.413 1.00 0.00 O ATOM 0 H GLY A 19 3.428 -3.028 -7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.662 -5.337 -8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.678 -5.940 -7.067 1.00 0.00 H new ATOM 235 N LYS A 20 2.082 -3.881 -5.538 1.00 0.00 N ATOM 236 CA LYS A 20 1.063 -3.580 -4.540 1.00 0.00 C ATOM 237 C LYS A 20 -0.286 -3.318 -5.202 1.00 0.00 C ATOM 238 O LYS A 20 -0.386 -2.522 -6.135 1.00 0.00 O ATOM 239 CB LYS A 20 1.479 -2.365 -3.707 1.00 0.00 C ATOM 240 CG LYS A 20 2.284 -2.723 -2.469 1.00 0.00 C ATOM 241 CD LYS A 20 2.822 -1.483 -1.777 1.00 0.00 C ATOM 242 CE LYS A 20 3.740 -1.845 -0.619 1.00 0.00 C ATOM 243 NZ LYS A 20 5.034 -2.411 -1.093 1.00 0.00 N ATOM 0 H LYS A 20 2.893 -3.263 -5.512 1.00 0.00 H new ATOM 0 HA LYS A 20 0.964 -4.446 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.067 -1.692 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.585 -1.820 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.657 -3.285 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.113 -3.374 -2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.366 -0.871 -2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.991 -0.881 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.931 -0.957 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.242 -2.568 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.694 -2.487 -0.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.872 -3.355 -1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.441 -1.787 -1.819 1.00 0.00 H new ATOM 257 N SER A 21 -1.321 -3.992 -4.711 1.00 0.00 N ATOM 258 CA SER A 21 -2.664 -3.833 -5.257 1.00 0.00 C ATOM 259 C SER A 21 -3.547 -3.034 -4.303 1.00 0.00 C ATOM 260 O SER A 21 -3.231 -2.886 -3.122 1.00 0.00 O ATOM 261 CB SER A 21 -3.293 -5.202 -5.526 1.00 0.00 C ATOM 262 OG SER A 21 -4.199 -5.141 -6.614 1.00 0.00 O ATOM 0 H SER A 21 -1.256 -4.653 -3.937 1.00 0.00 H new ATOM 0 HA SER A 21 -2.585 -3.286 -6.196 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.510 -5.930 -5.741 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.814 -5.548 -4.633 1.00 0.00 H new ATOM 0 HG SER A 21 -4.682 -4.289 -6.590 1.00 0.00 H new ATOM 268 N PHE A 22 -4.657 -2.521 -4.824 1.00 0.00 N ATOM 269 CA PHE A 22 -5.587 -1.735 -4.021 1.00 0.00 C ATOM 270 C PHE A 22 -7.032 -2.079 -4.370 1.00 0.00 C ATOM 271 O PHE A 22 -7.346 -2.390 -5.519 1.00 0.00 O ATOM 272 CB PHE A 22 -5.340 -0.240 -4.232 1.00 0.00 C ATOM 273 CG PHE A 22 -3.929 0.182 -3.936 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.894 -0.170 -4.786 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.639 0.932 -2.808 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.594 0.218 -4.517 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.342 1.323 -2.534 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.318 0.964 -3.389 1.00 0.00 C ATOM 0 H PHE A 22 -4.934 -2.636 -5.799 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.418 -1.978 -2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.579 0.018 -5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.021 0.326 -3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.104 -0.754 -5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.435 1.214 -2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.796 -0.062 -5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.129 1.909 -1.652 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.304 1.266 -3.175 1.00 0.00 H new ATOM 288 N ILE A 23 -7.906 -2.019 -3.371 1.00 0.00 N ATOM 289 CA ILE A 23 -9.317 -2.323 -3.573 1.00 0.00 C ATOM 290 C ILE A 23 -9.935 -1.398 -4.616 1.00 0.00 C ATOM 291 O ILE A 23 -10.694 -1.840 -5.479 1.00 0.00 O ATOM 292 CB ILE A 23 -10.112 -2.201 -2.260 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.645 -3.256 -1.255 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.603 -2.341 -2.528 1.00 0.00 C ATOM 295 CD1 ILE A 23 -10.071 -2.966 0.167 1.00 0.00 C ATOM 0 H ILE A 23 -7.662 -1.763 -2.414 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.371 -3.353 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.930 -1.214 -1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.038 -4.228 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.558 -3.326 -1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.151 -2.252 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.925 -1.556 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.803 -3.315 -2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.705 -3.755 0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.656 -2.009 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.159 -2.925 0.220 1.00 0.00 H new ATOM 307 N GLN A 24 -9.603 -0.114 -4.532 1.00 0.00 N ATOM 308 CA GLN A 24 -10.125 0.873 -5.470 1.00 0.00 C ATOM 309 C GLN A 24 -9.038 1.332 -6.437 1.00 0.00 C ATOM 310 O GLN A 24 -7.858 1.365 -6.089 1.00 0.00 O ATOM 311 CB GLN A 24 -10.693 2.075 -4.714 1.00 0.00 C ATOM 312 CG GLN A 24 -12.107 1.857 -4.200 1.00 0.00 C ATOM 313 CD GLN A 24 -13.145 1.916 -5.304 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.807 1.940 -6.488 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.416 1.939 -4.922 1.00 0.00 N ATOM 0 H GLN A 24 -8.975 0.267 -3.824 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.924 0.405 -6.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.041 2.305 -3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.684 2.944 -5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.164 0.888 -3.704 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.337 2.613 -3.449 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.651 1.918 -3.930 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.158 1.978 -5.621 1.00 0.00 H new ATOM 324 N SER A 25 -9.445 1.685 -7.652 1.00 0.00 N ATOM 325 CA SER A 25 -8.506 2.139 -8.671 1.00 0.00 C ATOM 326 C SER A 25 -7.890 3.480 -8.283 1.00 0.00 C ATOM 327 O SER A 25 -6.726 3.749 -8.577 1.00 0.00 O ATOM 328 CB SER A 25 -9.208 2.259 -10.024 1.00 0.00 C ATOM 329 OG SER A 25 -10.279 3.185 -9.963 1.00 0.00 O ATOM 0 H SER A 25 -10.419 1.665 -7.955 1.00 0.00 H new ATOM 0 HA SER A 25 -7.707 1.401 -8.749 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.492 2.576 -10.782 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.584 1.283 -10.330 1.00 0.00 H new ATOM 0 HG SER A 25 -10.710 3.245 -10.841 1.00 0.00 H new ATOM 335 N ALA A 26 -8.682 4.318 -7.622 1.00 0.00 N ATOM 336 CA ALA A 26 -8.215 5.631 -7.192 1.00 0.00 C ATOM 337 C ALA A 26 -7.059 5.507 -6.206 1.00 0.00 C ATOM 338 O ALA A 26 -6.140 6.326 -6.205 1.00 0.00 O ATOM 339 CB ALA A 26 -9.359 6.420 -6.572 1.00 0.00 C ATOM 0 H ALA A 26 -9.649 4.111 -7.373 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.852 6.166 -8.070 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.997 7.398 -6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.153 6.548 -7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.747 5.880 -5.709 1.00 0.00 H new ATOM 345 N HIS A 27 -7.111 4.477 -5.366 1.00 0.00 N ATOM 346 CA HIS A 27 -6.067 4.246 -4.374 1.00 0.00 C ATOM 347 C HIS A 27 -4.741 3.909 -5.049 1.00 0.00 C ATOM 348 O HIS A 27 -3.671 4.246 -4.542 1.00 0.00 O ATOM 349 CB HIS A 27 -6.474 3.116 -3.429 1.00 0.00 C ATOM 350 CG HIS A 27 -7.620 3.468 -2.531 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.505 2.533 -2.038 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.022 4.663 -2.036 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.403 3.137 -1.280 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.132 4.430 -1.262 1.00 0.00 N ATOM 0 H HIS A 27 -7.865 3.790 -5.353 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.938 5.162 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.742 2.239 -4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.616 2.839 -2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.556 5.621 -2.216 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.220 2.656 -0.763 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.661 5.140 -0.756 1.00 0.00 H new ATOM 362 N LEU A 28 -4.820 3.242 -6.195 1.00 0.00 N ATOM 363 CA LEU A 28 -3.625 2.857 -6.940 1.00 0.00 C ATOM 364 C LEU A 28 -3.091 4.031 -7.755 1.00 0.00 C ATOM 365 O LEU A 28 -1.916 4.386 -7.653 1.00 0.00 O ATOM 366 CB LEU A 28 -3.934 1.679 -7.865 1.00 0.00 C ATOM 367 CG LEU A 28 -2.797 1.230 -8.783 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.632 0.692 -7.967 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.290 0.181 -9.769 1.00 0.00 C ATOM 0 H LEU A 28 -5.698 2.956 -6.629 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.860 2.557 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.235 0.830 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.791 1.944 -8.484 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.449 2.095 -9.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.833 0.377 -8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.262 1.473 -7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.965 -0.160 -7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.467 -0.127 -10.414 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.666 -0.684 -9.222 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.091 0.601 -10.378 1.00 0.00 H new ATOM 381 N ILE A 29 -3.961 4.630 -8.561 1.00 0.00 N ATOM 382 CA ILE A 29 -3.577 5.766 -9.390 1.00 0.00 C ATOM 383 C ILE A 29 -2.741 6.766 -8.598 1.00 0.00 C ATOM 384 O ILE A 29 -1.866 7.433 -9.151 1.00 0.00 O ATOM 385 CB ILE A 29 -4.810 6.485 -9.966 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.557 5.567 -10.935 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.396 7.774 -10.660 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.015 5.931 -11.111 1.00 0.00 C ATOM 0 H ILE A 29 -4.936 4.348 -8.658 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.982 5.370 -10.213 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.481 6.737 -9.145 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.063 5.599 -11.906 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.488 4.540 -10.576 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.279 8.271 -11.062 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.905 8.432 -9.943 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.707 7.544 -11.473 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.481 5.238 -11.811 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.524 5.871 -10.149 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.092 6.946 -11.500 1.00 0.00 H new ATOM 400 N GLN A 30 -3.017 6.865 -7.302 1.00 0.00 N ATOM 401 CA GLN A 30 -2.290 7.784 -6.434 1.00 0.00 C ATOM 402 C GLN A 30 -0.981 7.163 -5.959 1.00 0.00 C ATOM 403 O GLN A 30 -0.011 7.870 -5.681 1.00 0.00 O ATOM 404 CB GLN A 30 -3.151 8.171 -5.231 1.00 0.00 C ATOM 405 CG GLN A 30 -4.168 9.259 -5.535 1.00 0.00 C ATOM 406 CD GLN A 30 -4.480 10.120 -4.327 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.336 9.778 -3.510 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.786 11.246 -4.207 1.00 0.00 N ATOM 0 H GLN A 30 -3.739 6.320 -6.830 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.058 8.681 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.675 7.286 -4.870 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.501 8.508 -4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.789 9.891 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.088 8.800 -5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.086 11.491 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.953 11.866 -3.414 1.00 0.00 H new ATOM 417 N HIS A 31 -0.959 5.837 -5.869 1.00 0.00 N ATOM 418 CA HIS A 31 0.233 5.120 -5.427 1.00 0.00 C ATOM 419 C HIS A 31 1.265 5.041 -6.548 1.00 0.00 C ATOM 420 O HIS A 31 2.438 5.356 -6.346 1.00 0.00 O ATOM 421 CB HIS A 31 -0.137 3.713 -4.959 1.00 0.00 C ATOM 422 CG HIS A 31 1.038 2.792 -4.844 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.840 2.731 -3.724 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.544 1.890 -5.717 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.790 1.832 -3.913 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.632 1.307 -5.115 1.00 0.00 N ATOM 0 H HIS A 31 -1.752 5.237 -6.096 1.00 0.00 H new ATOM 0 HA HIS A 31 0.669 5.669 -4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.632 3.780 -3.990 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.857 3.285 -5.656 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.163 1.670 -6.703 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.563 1.571 -3.206 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.222 0.586 -5.529 1.00 0.00 H new ATOM 434 N GLN A 32 0.821 4.618 -7.727 1.00 0.00 N ATOM 435 CA GLN A 32 1.708 4.497 -8.878 1.00 0.00 C ATOM 436 C GLN A 32 2.586 5.735 -9.021 1.00 0.00 C ATOM 437 O GLN A 32 3.640 5.691 -9.657 1.00 0.00 O ATOM 438 CB GLN A 32 0.894 4.284 -10.155 1.00 0.00 C ATOM 439 CG GLN A 32 0.268 2.902 -10.254 1.00 0.00 C ATOM 440 CD GLN A 32 -0.425 2.669 -11.583 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.410 3.530 -12.463 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.038 1.501 -11.734 1.00 0.00 N ATOM 0 H GLN A 32 -0.147 4.353 -7.910 1.00 0.00 H new ATOM 0 HA GLN A 32 2.353 3.633 -8.719 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.106 5.035 -10.203 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.540 4.444 -11.018 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.041 2.146 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.452 2.775 -9.446 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.025 0.817 -10.978 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.522 1.288 -12.606 1.00 0.00 H new ATOM 451 N ARG A 33 2.146 6.839 -8.427 1.00 0.00 N ATOM 452 CA ARG A 33 2.892 8.090 -8.490 1.00 0.00 C ATOM 453 C ARG A 33 4.250 7.949 -7.809 1.00 0.00 C ATOM 454 O ARG A 33 5.255 8.470 -8.293 1.00 0.00 O ATOM 455 CB ARG A 33 2.095 9.218 -7.831 1.00 0.00 C ATOM 456 CG ARG A 33 0.964 9.751 -8.697 1.00 0.00 C ATOM 457 CD ARG A 33 0.562 11.158 -8.284 1.00 0.00 C ATOM 458 NE ARG A 33 0.028 11.926 -9.405 1.00 0.00 N ATOM 459 CZ ARG A 33 0.790 12.538 -10.305 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.111 12.472 -10.216 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.230 13.218 -11.298 1.00 0.00 N ATOM 0 H ARG A 33 1.276 6.893 -7.896 1.00 0.00 H new ATOM 0 HA ARG A 33 3.055 8.333 -9.540 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.681 8.857 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.773 10.037 -7.589 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.274 9.752 -9.742 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.102 9.088 -8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.186 11.104 -7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.427 11.675 -7.870 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.985 11.997 -9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.545 11.950 -9.455 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.693 12.943 -10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.786 13.271 -11.370 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.816 13.688 -11.989 1.00 0.00 H new ATOM 475 N ILE A 34 4.271 7.241 -6.684 1.00 0.00 N ATOM 476 CA ILE A 34 5.506 7.031 -5.938 1.00 0.00 C ATOM 477 C ILE A 34 6.589 6.429 -6.826 1.00 0.00 C ATOM 478 O ILE A 34 7.772 6.456 -6.485 1.00 0.00 O ATOM 479 CB ILE A 34 5.280 6.109 -4.726 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.237 4.646 -5.172 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.995 6.486 -4.004 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.096 3.668 -4.026 1.00 0.00 C ATOM 0 H ILE A 34 3.448 6.804 -6.270 1.00 0.00 H new ATOM 0 HA ILE A 34 5.832 8.009 -5.585 1.00 0.00 H new ATOM 0 HB ILE A 34 6.112 6.235 -4.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.403 4.509 -5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.148 4.416 -5.725 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.850 5.825 -3.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.062 7.517 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.151 6.387 -4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.072 2.651 -4.417 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.943 3.777 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.171 3.871 -3.486 1.00 0.00 H new ATOM 494 N HIS A 35 6.178 5.888 -7.969 1.00 0.00 N ATOM 495 CA HIS A 35 7.114 5.282 -8.908 1.00 0.00 C ATOM 496 C HIS A 35 7.321 6.179 -10.125 1.00 0.00 C ATOM 497 O HIS A 35 7.730 5.715 -11.190 1.00 0.00 O ATOM 498 CB HIS A 35 6.606 3.910 -9.352 1.00 0.00 C ATOM 499 CG HIS A 35 6.269 2.998 -8.213 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.224 2.435 -7.392 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.075 2.553 -7.758 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.631 1.682 -6.482 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.326 1.737 -6.683 1.00 0.00 N ATOM 0 H HIS A 35 5.203 5.857 -8.267 1.00 0.00 H new ATOM 0 HA HIS A 35 8.071 5.161 -8.401 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.721 4.043 -9.974 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.364 3.435 -9.975 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.231 2.578 -7.474 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.104 2.795 -8.165 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.128 1.118 -5.707 1.00 0.00 H new