USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 -147:sc= -0.103 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.394 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.67 K(o=-11,f=-15) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.87! C(o=-11!,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc= -2.27 X(o=-2.3,f=-2.5) 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+ 172:sc= 0 (180deg=-0.0356) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 27 HIS : no HD1:sc= -0.0227 X(o=-0.023,f=-0.0017) USER MOD Single : A 30 GLN : amide:sc= -0.879 K(o=-0.88,f=-3.2!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.859 -8.519 -6.197 1.00 0.00 N ATOM 103 CA ARG A 11 -7.626 -7.288 -6.346 1.00 0.00 C ATOM 104 C ARG A 11 -7.722 -6.881 -7.813 1.00 0.00 C ATOM 105 O ARG A 11 -6.866 -7.214 -8.633 1.00 0.00 O ATOM 106 CB ARG A 11 -6.985 -6.161 -5.534 1.00 0.00 C ATOM 107 CG ARG A 11 -6.974 -6.420 -4.036 1.00 0.00 C ATOM 108 CD ARG A 11 -8.348 -6.197 -3.422 1.00 0.00 C ATOM 109 NE ARG A 11 -8.504 -6.910 -2.157 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.644 -6.957 -1.476 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.721 -6.337 -1.936 1.00 0.00 N ATOM 112 NH2 ARG A 11 -9.707 -7.627 -0.333 1.00 0.00 N ATOM 0 HA ARG A 11 -8.633 -7.470 -5.971 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.961 -6.015 -5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.522 -5.233 -5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.651 -7.443 -3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.249 -5.762 -3.557 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.503 -5.131 -3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.116 -6.528 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.694 -7.398 -1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.676 -5.822 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.595 -6.375 -1.411 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.880 -8.106 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.582 -7.663 0.190 1.00 0.00 H new ATOM 126 N PRO A 12 -8.789 -6.143 -8.154 1.00 0.00 N ATOM 127 CA PRO A 12 -9.023 -5.675 -9.523 1.00 0.00 C ATOM 128 C PRO A 12 -8.024 -4.604 -9.948 1.00 0.00 C ATOM 129 O PRO A 12 -8.055 -4.127 -11.083 1.00 0.00 O ATOM 130 CB PRO A 12 -10.437 -5.093 -9.462 1.00 0.00 C ATOM 131 CG PRO A 12 -10.627 -4.707 -8.036 1.00 0.00 C ATOM 132 CD PRO A 12 -9.849 -5.709 -7.229 1.00 0.00 C ATOM 0 HA PRO A 12 -8.908 -6.476 -10.253 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.539 -4.232 -10.122 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.180 -5.826 -9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.266 -3.695 -7.854 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.683 -4.722 -7.765 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.435 -5.262 -6.325 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.475 -6.544 -6.914 1.00 0.00 H new ATOM 140 N HIS A 13 -7.139 -4.230 -9.030 1.00 0.00 N ATOM 141 CA HIS A 13 -6.129 -3.215 -9.310 1.00 0.00 C ATOM 142 C HIS A 13 -4.787 -3.598 -8.694 1.00 0.00 C ATOM 143 O HIS A 13 -4.698 -3.880 -7.499 1.00 0.00 O ATOM 144 CB HIS A 13 -6.579 -1.855 -8.774 1.00 0.00 C ATOM 145 CG HIS A 13 -8.052 -1.616 -8.910 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.683 -1.481 -10.128 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.018 -1.489 -7.971 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.974 -1.279 -9.933 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.203 -1.281 -8.632 1.00 0.00 N ATOM 0 H HIS A 13 -7.100 -4.614 -8.086 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.007 -3.149 -10.391 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.302 -1.778 -7.723 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.041 -1.069 -9.304 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.882 -1.541 -6.901 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.715 -1.137 -10.705 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.113 -1.149 -8.190 1.00 0.00 H new ATOM 157 N LYS A 14 -3.744 -3.608 -9.518 1.00 0.00 N ATOM 158 CA LYS A 14 -2.406 -3.957 -9.055 1.00 0.00 C ATOM 159 C LYS A 14 -1.352 -3.088 -9.734 1.00 0.00 C ATOM 160 O LYS A 14 -1.506 -2.700 -10.893 1.00 0.00 O ATOM 161 CB LYS A 14 -2.119 -5.435 -9.329 1.00 0.00 C ATOM 162 CG LYS A 14 -0.729 -5.874 -8.900 1.00 0.00 C ATOM 163 CD LYS A 14 -0.307 -7.154 -9.601 1.00 0.00 C ATOM 164 CE LYS A 14 0.413 -6.862 -10.909 1.00 0.00 C ATOM 165 NZ LYS A 14 0.551 -8.082 -11.750 1.00 0.00 N ATOM 0 H LYS A 14 -3.800 -3.378 -10.510 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.361 -3.778 -7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.860 -6.043 -8.809 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.239 -5.628 -10.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.012 -5.083 -9.122 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.712 -6.026 -7.821 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.346 -7.731 -8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.185 -7.769 -9.797 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.135 -6.099 -11.463 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.401 -6.454 -10.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.047 -7.841 -12.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.095 -8.801 -11.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.393 -8.457 -11.974 1.00 0.00 H new ATOM 179 N CYS A 15 -0.282 -2.788 -9.007 1.00 0.00 N ATOM 180 CA CYS A 15 0.799 -1.966 -9.539 1.00 0.00 C ATOM 181 C CYS A 15 1.784 -2.814 -10.338 1.00 0.00 C ATOM 182 O CYS A 15 1.879 -4.025 -10.141 1.00 0.00 O ATOM 183 CB CYS A 15 1.531 -1.251 -8.402 1.00 0.00 C ATOM 184 SG CYS A 15 2.753 -0.021 -8.962 1.00 0.00 S ATOM 0 H CYS A 15 -0.140 -3.102 -8.047 1.00 0.00 H new ATOM 0 HA CYS A 15 0.362 -1.222 -10.206 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.797 -0.755 -7.767 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.036 -1.994 -7.785 1.00 0.00 H new ATOM 0 HG CYS A 15 3.750 0.011 -8.128 1.00 0.00 H new ATOM 189 N ASN A 16 2.515 -2.169 -11.241 1.00 0.00 N ATOM 190 CA ASN A 16 3.492 -2.863 -12.071 1.00 0.00 C ATOM 191 C ASN A 16 4.913 -2.566 -11.601 1.00 0.00 C ATOM 192 O ASN A 16 5.803 -3.409 -11.714 1.00 0.00 O ATOM 193 CB ASN A 16 3.332 -2.452 -13.536 1.00 0.00 C ATOM 194 CG ASN A 16 1.954 -2.776 -14.080 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.518 -3.928 -14.053 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.260 -1.759 -14.578 1.00 0.00 N ATOM 0 H ASN A 16 2.449 -1.166 -11.416 1.00 0.00 H new ATOM 0 HA ASN A 16 3.314 -3.934 -11.980 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.515 -1.382 -13.632 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.086 -2.960 -14.137 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.327 -1.916 -14.958 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.660 -0.821 -14.580 1.00 0.00 H new ATOM 203 N GLU A 17 5.117 -1.363 -11.074 1.00 0.00 N ATOM 204 CA GLU A 17 6.430 -0.956 -10.587 1.00 0.00 C ATOM 205 C GLU A 17 6.888 -1.853 -9.440 1.00 0.00 C ATOM 206 O GLU A 17 7.927 -2.508 -9.526 1.00 0.00 O ATOM 207 CB GLU A 17 6.398 0.502 -10.126 1.00 0.00 C ATOM 208 CG GLU A 17 6.165 1.493 -11.255 1.00 0.00 C ATOM 209 CD GLU A 17 6.957 1.151 -12.503 1.00 0.00 C ATOM 210 OE1 GLU A 17 8.129 0.743 -12.368 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.404 1.293 -13.614 1.00 0.00 O ATOM 0 H GLU A 17 4.391 -0.654 -10.973 1.00 0.00 H new ATOM 0 HA GLU A 17 7.140 -1.055 -11.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.611 0.621 -9.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.341 0.740 -9.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.103 1.518 -11.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.438 2.493 -10.918 1.00 0.00 H new ATOM 218 N CYS A 18 6.104 -1.878 -8.368 1.00 0.00 N ATOM 219 CA CYS A 18 6.426 -2.693 -7.203 1.00 0.00 C ATOM 220 C CYS A 18 5.590 -3.970 -7.184 1.00 0.00 C ATOM 221 O CYS A 18 6.114 -5.064 -6.979 1.00 0.00 O ATOM 222 CB CYS A 18 6.192 -1.898 -5.917 1.00 0.00 C ATOM 223 SG CYS A 18 4.466 -1.369 -5.674 1.00 0.00 S ATOM 0 H CYS A 18 5.240 -1.343 -8.282 1.00 0.00 H new ATOM 0 HA CYS A 18 7.479 -2.970 -7.265 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.498 -2.506 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.833 -1.017 -5.926 1.00 0.00 H new ATOM 0 HG CYS A 18 4.368 -0.706 -4.560 1.00 0.00 H new ATOM 228 N GLY A 19 4.287 -3.820 -7.398 1.00 0.00 N ATOM 229 CA GLY A 19 3.399 -4.968 -7.401 1.00 0.00 C ATOM 230 C GLY A 19 2.378 -4.915 -6.282 1.00 0.00 C ATOM 231 O GLY A 19 1.858 -5.946 -5.856 1.00 0.00 O ATOM 0 H GLY A 19 3.830 -2.924 -7.569 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.881 -5.020 -8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.989 -5.880 -7.307 1.00 0.00 H new ATOM 235 N LYS A 20 2.091 -3.709 -5.802 1.00 0.00 N ATOM 236 CA LYS A 20 1.126 -3.524 -4.725 1.00 0.00 C ATOM 237 C LYS A 20 -0.300 -3.507 -5.269 1.00 0.00 C ATOM 238 O LYS A 20 -0.579 -2.871 -6.285 1.00 0.00 O ATOM 239 CB LYS A 20 1.412 -2.222 -3.975 1.00 0.00 C ATOM 240 CG LYS A 20 2.474 -2.362 -2.897 1.00 0.00 C ATOM 241 CD LYS A 20 2.587 -1.100 -2.059 1.00 0.00 C ATOM 242 CE LYS A 20 3.093 -1.405 -0.657 1.00 0.00 C ATOM 243 NZ LYS A 20 4.444 -2.031 -0.679 1.00 0.00 N ATOM 0 H LYS A 20 2.513 -2.845 -6.142 1.00 0.00 H new ATOM 0 HA LYS A 20 1.223 -4.363 -4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.730 -1.463 -4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.489 -1.864 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.231 -3.207 -2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.437 -2.580 -3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.263 -0.398 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.613 -0.614 -1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.129 -0.484 -0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.392 -2.072 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.811 -2.099 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.379 -2.983 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.087 -1.448 -1.252 1.00 0.00 H new ATOM 257 N SER A 21 -1.198 -4.207 -4.584 1.00 0.00 N ATOM 258 CA SER A 21 -2.594 -4.274 -4.999 1.00 0.00 C ATOM 259 C SER A 21 -3.469 -3.402 -4.104 1.00 0.00 C ATOM 260 O SER A 21 -3.233 -3.293 -2.901 1.00 0.00 O ATOM 261 CB SER A 21 -3.090 -5.721 -4.964 1.00 0.00 C ATOM 262 OG SER A 21 -3.401 -6.121 -3.640 1.00 0.00 O ATOM 0 H SER A 21 -0.984 -4.736 -3.739 1.00 0.00 H new ATOM 0 HA SER A 21 -2.662 -3.899 -6.020 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.973 -5.821 -5.595 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.327 -6.381 -5.377 1.00 0.00 H new ATOM 0 HG SER A 21 -3.717 -7.049 -3.644 1.00 0.00 H new ATOM 268 N PHE A 22 -4.482 -2.783 -4.701 1.00 0.00 N ATOM 269 CA PHE A 22 -5.394 -1.919 -3.960 1.00 0.00 C ATOM 270 C PHE A 22 -6.845 -2.321 -4.206 1.00 0.00 C ATOM 271 O PHE A 22 -7.139 -3.102 -5.111 1.00 0.00 O ATOM 272 CB PHE A 22 -5.183 -0.457 -4.359 1.00 0.00 C ATOM 273 CG PHE A 22 -3.808 0.058 -4.044 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.740 -0.222 -4.880 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.583 0.823 -2.910 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.473 0.251 -4.593 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.319 1.299 -2.618 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.263 1.012 -3.460 1.00 0.00 C ATOM 0 H PHE A 22 -4.692 -2.863 -5.696 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.179 -2.033 -2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.366 -0.351 -5.428 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.920 0.161 -3.846 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.899 -0.817 -5.767 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.405 1.050 -2.247 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.649 0.026 -5.254 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.157 1.895 -1.732 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.274 1.382 -3.233 1.00 0.00 H new ATOM 288 N ILE A 23 -7.748 -1.782 -3.393 1.00 0.00 N ATOM 289 CA ILE A 23 -9.168 -2.084 -3.522 1.00 0.00 C ATOM 290 C ILE A 23 -9.849 -1.118 -4.486 1.00 0.00 C ATOM 291 O ILE A 23 -10.592 -1.535 -5.375 1.00 0.00 O ATOM 292 CB ILE A 23 -9.883 -2.022 -2.160 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.263 -3.028 -1.188 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.371 -2.289 -2.330 1.00 0.00 C ATOM 295 CD1 ILE A 23 -8.020 -2.512 -0.496 1.00 0.00 C ATOM 0 H ILE A 23 -7.521 -1.134 -2.638 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.241 -3.098 -3.915 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.759 -1.021 -1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.003 -3.297 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.015 -3.940 -1.731 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.862 -2.242 -1.358 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.802 -1.538 -2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.516 -3.279 -2.762 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.634 -3.277 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.263 -2.270 -1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.266 -1.617 0.075 1.00 0.00 H new ATOM 307 N GLN A 24 -9.590 0.173 -4.304 1.00 0.00 N ATOM 308 CA GLN A 24 -10.178 1.197 -5.158 1.00 0.00 C ATOM 309 C GLN A 24 -9.194 1.638 -6.237 1.00 0.00 C ATOM 310 O GLN A 24 -8.007 1.826 -5.968 1.00 0.00 O ATOM 311 CB GLN A 24 -10.610 2.403 -4.322 1.00 0.00 C ATOM 312 CG GLN A 24 -11.637 2.065 -3.253 1.00 0.00 C ATOM 313 CD GLN A 24 -13.053 2.034 -3.793 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.657 0.969 -3.922 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.591 3.205 -4.113 1.00 0.00 N ATOM 0 H GLN A 24 -8.977 0.534 -3.573 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.054 0.768 -5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.731 2.838 -3.846 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.023 3.164 -4.984 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.397 1.095 -2.818 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.575 2.799 -2.450 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.054 4.064 -3.990 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.541 3.246 -4.482 1.00 0.00 H new ATOM 324 N SER A 25 -9.694 1.800 -7.457 1.00 0.00 N ATOM 325 CA SER A 25 -8.857 2.214 -8.577 1.00 0.00 C ATOM 326 C SER A 25 -8.191 3.556 -8.290 1.00 0.00 C ATOM 327 O SER A 25 -7.178 3.901 -8.898 1.00 0.00 O ATOM 328 CB SER A 25 -9.691 2.310 -9.856 1.00 0.00 C ATOM 329 OG SER A 25 -10.976 2.845 -9.589 1.00 0.00 O ATOM 0 H SER A 25 -10.674 1.651 -7.696 1.00 0.00 H new ATOM 0 HA SER A 25 -8.079 1.463 -8.714 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.176 2.938 -10.583 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.791 1.321 -10.303 1.00 0.00 H new ATOM 0 HG SER A 25 -11.488 2.897 -10.423 1.00 0.00 H new ATOM 335 N ALA A 26 -8.767 4.309 -7.359 1.00 0.00 N ATOM 336 CA ALA A 26 -8.229 5.612 -6.989 1.00 0.00 C ATOM 337 C ALA A 26 -6.979 5.465 -6.128 1.00 0.00 C ATOM 338 O ALA A 26 -6.052 6.270 -6.219 1.00 0.00 O ATOM 339 CB ALA A 26 -9.283 6.430 -6.258 1.00 0.00 C ATOM 0 H ALA A 26 -9.607 4.039 -6.847 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.949 6.135 -7.903 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.867 7.401 -5.988 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.147 6.573 -6.907 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.591 5.903 -5.355 1.00 0.00 H new ATOM 345 N HIS A 27 -6.961 4.433 -5.290 1.00 0.00 N ATOM 346 CA HIS A 27 -5.824 4.180 -4.412 1.00 0.00 C ATOM 347 C HIS A 27 -4.572 3.858 -5.222 1.00 0.00 C ATOM 348 O HIS A 27 -3.459 4.209 -4.830 1.00 0.00 O ATOM 349 CB HIS A 27 -6.137 3.030 -3.455 1.00 0.00 C ATOM 350 CG HIS A 27 -7.191 3.361 -2.444 1.00 0.00 C ATOM 351 ND1 HIS A 27 -7.866 2.402 -1.719 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.684 4.554 -2.038 1.00 0.00 C ATOM 353 CE1 HIS A 27 -8.730 2.991 -0.911 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.639 4.297 -1.085 1.00 0.00 N ATOM 0 H HIS A 27 -7.721 3.759 -5.201 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.637 5.084 -3.832 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.460 2.164 -4.034 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.223 2.743 -2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.383 5.527 -2.397 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.397 2.490 -0.225 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.189 5.001 -0.592 1.00 0.00 H new ATOM 362 N LEU A 28 -4.762 3.188 -6.353 1.00 0.00 N ATOM 363 CA LEU A 28 -3.648 2.817 -7.219 1.00 0.00 C ATOM 364 C LEU A 28 -3.190 4.007 -8.056 1.00 0.00 C ATOM 365 O LEU A 28 -2.010 4.358 -8.060 1.00 0.00 O ATOM 366 CB LEU A 28 -4.052 1.660 -8.135 1.00 0.00 C ATOM 367 CG LEU A 28 -2.982 1.174 -9.113 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.898 0.400 -8.378 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.606 0.316 -10.204 1.00 0.00 C ATOM 0 H LEU A 28 -5.677 2.890 -6.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.818 2.500 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.356 0.819 -7.512 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.928 1.965 -8.708 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.523 2.045 -9.581 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.145 0.062 -9.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.430 1.046 -7.635 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.341 -0.463 -7.881 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.829 -0.021 -10.891 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.092 -0.549 -9.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.344 0.903 -10.751 1.00 0.00 H new ATOM 381 N ILE A 29 -4.131 4.625 -8.763 1.00 0.00 N ATOM 382 CA ILE A 29 -3.824 5.777 -9.601 1.00 0.00 C ATOM 383 C ILE A 29 -2.933 6.771 -8.863 1.00 0.00 C ATOM 384 O ILE A 29 -2.138 7.481 -9.478 1.00 0.00 O ATOM 385 CB ILE A 29 -5.105 6.497 -10.060 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.964 5.560 -10.913 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.755 7.757 -10.837 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.447 5.842 -10.814 1.00 0.00 C ATOM 0 H ILE A 29 -5.112 4.347 -8.772 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.296 5.399 -10.476 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.678 6.785 -9.179 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.655 5.645 -11.955 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.777 4.530 -10.608 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.671 8.255 -11.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.179 8.429 -10.201 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.164 7.492 -11.713 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.994 5.140 -11.444 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.771 5.729 -9.779 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.647 6.860 -11.147 1.00 0.00 H new ATOM 400 N GLN A 30 -3.070 6.814 -7.542 1.00 0.00 N ATOM 401 CA GLN A 30 -2.277 7.720 -6.721 1.00 0.00 C ATOM 402 C GLN A 30 -0.998 7.041 -6.241 1.00 0.00 C ATOM 403 O GLN A 30 0.051 7.677 -6.131 1.00 0.00 O ATOM 404 CB GLN A 30 -3.094 8.202 -5.520 1.00 0.00 C ATOM 405 CG GLN A 30 -4.304 9.037 -5.904 1.00 0.00 C ATOM 406 CD GLN A 30 -3.955 10.175 -6.843 1.00 0.00 C ATOM 407 OE1 GLN A 30 -3.675 9.958 -8.022 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.969 11.397 -6.323 1.00 0.00 N ATOM 0 H GLN A 30 -3.723 6.232 -7.018 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.003 8.579 -7.333 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.427 7.337 -4.947 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.450 8.790 -4.865 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.047 8.396 -6.377 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.761 9.443 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.207 11.530 -5.340 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.742 12.202 -6.906 1.00 0.00 H new ATOM 417 N HIS A 31 -1.092 5.746 -5.956 1.00 0.00 N ATOM 418 CA HIS A 31 0.058 4.981 -5.488 1.00 0.00 C ATOM 419 C HIS A 31 1.144 4.923 -6.558 1.00 0.00 C ATOM 420 O HIS A 31 2.322 5.133 -6.271 1.00 0.00 O ATOM 421 CB HIS A 31 -0.369 3.565 -5.101 1.00 0.00 C ATOM 422 CG HIS A 31 0.727 2.552 -5.232 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.611 2.264 -4.213 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.079 1.757 -6.269 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.460 1.336 -4.619 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.158 1.011 -5.863 1.00 0.00 N ATOM 0 H HIS A 31 -1.952 5.205 -6.041 1.00 0.00 H new ATOM 0 HA HIS A 31 0.464 5.483 -4.610 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.726 3.571 -4.071 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.208 3.263 -5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.600 1.717 -7.236 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.264 0.915 -4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.647 0.318 -6.430 1.00 0.00 H new ATOM 434 N GLN A 32 0.738 4.637 -7.791 1.00 0.00 N ATOM 435 CA GLN A 32 1.677 4.550 -8.903 1.00 0.00 C ATOM 436 C GLN A 32 2.530 5.811 -8.995 1.00 0.00 C ATOM 437 O GLN A 32 3.578 5.817 -9.641 1.00 0.00 O ATOM 438 CB GLN A 32 0.926 4.332 -10.217 1.00 0.00 C ATOM 439 CG GLN A 32 0.398 2.917 -10.389 1.00 0.00 C ATOM 440 CD GLN A 32 -0.082 2.639 -11.800 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.048 3.482 -12.688 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.641 1.454 -12.013 1.00 0.00 N ATOM 0 H GLN A 32 -0.234 4.462 -8.045 1.00 0.00 H new ATOM 0 HA GLN A 32 2.335 3.700 -8.724 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.091 5.031 -10.269 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.590 4.566 -11.049 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.183 2.207 -10.130 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.423 2.753 -9.691 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.728 0.786 -11.247 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.984 1.211 -12.943 1.00 0.00 H new ATOM 451 N ARG A 33 2.075 6.876 -8.344 1.00 0.00 N ATOM 452 CA ARG A 33 2.795 8.143 -8.354 1.00 0.00 C ATOM 453 C ARG A 33 4.115 8.024 -7.598 1.00 0.00 C ATOM 454 O ARG A 33 5.081 8.726 -7.900 1.00 0.00 O ATOM 455 CB ARG A 33 1.938 9.247 -7.732 1.00 0.00 C ATOM 456 CG ARG A 33 0.522 9.300 -8.282 1.00 0.00 C ATOM 457 CD ARG A 33 0.429 10.212 -9.495 1.00 0.00 C ATOM 458 NE ARG A 33 0.679 9.493 -10.741 1.00 0.00 N ATOM 459 CZ ARG A 33 0.301 9.937 -11.935 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.340 11.092 -12.044 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.566 9.225 -13.023 1.00 0.00 N ATOM 0 H ARG A 33 1.211 6.887 -7.803 1.00 0.00 H new ATOM 0 HA ARG A 33 3.011 8.400 -9.391 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.895 9.098 -6.653 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.421 10.209 -7.901 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.199 8.295 -8.555 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.158 9.654 -7.507 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.561 10.667 -9.531 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.149 11.024 -9.394 1.00 0.00 H new ATOM 0 HE ARG A 33 1.171 8.601 -10.692 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.544 11.643 -11.210 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.629 11.430 -12.962 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.060 8.336 -12.943 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.276 9.566 -13.939 1.00 0.00 H new ATOM 475 N ILE A 34 4.149 7.131 -6.614 1.00 0.00 N ATOM 476 CA ILE A 34 5.350 6.920 -5.816 1.00 0.00 C ATOM 477 C ILE A 34 6.523 6.490 -6.690 1.00 0.00 C ATOM 478 O ILE A 34 7.674 6.497 -6.252 1.00 0.00 O ATOM 479 CB ILE A 34 5.121 5.857 -4.725 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.172 4.453 -5.331 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.789 6.091 -4.029 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.064 3.348 -4.304 1.00 0.00 C ATOM 0 H ILE A 34 3.359 6.542 -6.351 1.00 0.00 H new ATOM 0 HA ILE A 34 5.584 7.873 -5.341 1.00 0.00 H new ATOM 0 HB ILE A 34 5.916 5.941 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.362 4.348 -6.053 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.106 4.337 -5.881 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.642 5.332 -3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.788 7.079 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.982 6.030 -4.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.107 2.381 -4.804 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.889 3.427 -3.596 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.118 3.438 -3.770 1.00 0.00 H new ATOM 494 N HIS A 35 6.224 6.118 -7.931 1.00 0.00 N ATOM 495 CA HIS A 35 7.254 5.686 -8.869 1.00 0.00 C ATOM 496 C HIS A 35 7.412 6.695 -10.003 1.00 0.00 C ATOM 497 O HIS A 35 8.526 7.102 -10.335 1.00 0.00 O ATOM 498 CB HIS A 35 6.910 4.310 -9.440 1.00 0.00 C ATOM 499 CG HIS A 35 6.437 3.335 -8.406 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.247 2.851 -7.401 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.228 2.754 -8.226 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.557 2.013 -6.647 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.329 1.937 -7.126 1.00 0.00 N ATOM 0 H HIS A 35 5.277 6.107 -8.310 1.00 0.00 H new ATOM 0 HA HIS A 35 8.198 5.621 -8.329 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.138 4.424 -10.201 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.790 3.902 -9.937 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.348 2.905 -8.834 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.934 1.481 -5.786 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.577 1.365 -6.742 1.00 0.00 H new