USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 25 ASN : amide:sc= 0.161 K(o=0.18,f=-1!) USER MOD Set 1.2: A 29 HIS :FLIP no HD1:sc= 0.0185 F(o=-1,f=0.18) USER MOD Set 2.1: A 15 CYS SG : rot -58:sc= 1.21 USER MOD Set 2.2: A 18 CYS SG : rot -60:sc= -0.47 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.255 K(o=-3.2,f=-8.3) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.69! K(o=-3.2!,f=-3.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0389 X(o=-0.039,f=0.22) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.102) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00068 X(o=-0.00068,f=-0.0085) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0581 K(o=-0.058,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.091 -3.379 2.842 1.00 0.00 N ATOM 100 CA LYS A 11 -9.329 -1.949 3.004 1.00 0.00 C ATOM 101 C LYS A 11 -8.933 -1.185 1.745 1.00 0.00 C ATOM 102 O LYS A 11 -7.965 -1.523 1.063 1.00 0.00 O ATOM 103 CB LYS A 11 -8.546 -1.414 4.205 1.00 0.00 C ATOM 104 CG LYS A 11 -8.932 -2.065 5.522 1.00 0.00 C ATOM 105 CD LYS A 11 -8.690 -1.133 6.697 1.00 0.00 C ATOM 106 CE LYS A 11 -8.517 -1.906 7.995 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.815 -2.419 8.513 1.00 0.00 N ATOM 0 HA LYS A 11 -10.395 -1.801 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.481 -1.568 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.704 -0.338 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.984 -2.350 5.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.357 -2.981 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.800 -0.532 6.509 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.527 -0.442 6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.836 -2.741 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.057 -1.261 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.654 -2.940 9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.457 -1.621 8.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.242 -3.055 7.810 1.00 0.00 H new ATOM 121 N PRO A 12 -9.697 -0.129 1.427 1.00 0.00 N ATOM 122 CA PRO A 12 -9.444 0.706 0.249 1.00 0.00 C ATOM 123 C PRO A 12 -8.177 1.542 0.393 1.00 0.00 C ATOM 124 O PRO A 12 -7.384 1.651 -0.542 1.00 0.00 O ATOM 125 CB PRO A 12 -10.677 1.610 0.184 1.00 0.00 C ATOM 126 CG PRO A 12 -11.177 1.671 1.586 1.00 0.00 C ATOM 127 CD PRO A 12 -10.867 0.331 2.195 1.00 0.00 C ATOM 0 HA PRO A 12 -9.289 0.108 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.421 2.602 -0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.432 1.202 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.689 2.473 2.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.248 1.872 1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.642 0.415 3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.706 -0.358 2.100 1.00 0.00 H new ATOM 135 N PHE A 13 -7.992 2.130 1.570 1.00 0.00 N ATOM 136 CA PHE A 13 -6.821 2.957 1.836 1.00 0.00 C ATOM 137 C PHE A 13 -5.667 2.111 2.366 1.00 0.00 C ATOM 138 O PHE A 13 -5.722 1.598 3.483 1.00 0.00 O ATOM 139 CB PHE A 13 -7.165 4.058 2.841 1.00 0.00 C ATOM 140 CG PHE A 13 -8.524 4.660 2.629 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.723 5.632 1.661 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.604 4.255 3.397 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.972 6.188 1.463 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.856 4.807 3.203 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.040 5.776 2.236 1.00 0.00 C ATOM 0 H PHE A 13 -8.638 2.049 2.355 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.511 3.416 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.111 3.648 3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.414 4.845 2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.891 5.959 1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.466 3.499 4.156 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.113 6.944 0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.690 4.481 3.807 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.017 6.211 2.085 1.00 0.00 H new ATOM 155 N GLN A 14 -4.623 1.971 1.555 1.00 0.00 N ATOM 156 CA GLN A 14 -3.456 1.186 1.942 1.00 0.00 C ATOM 157 C GLN A 14 -2.166 1.896 1.543 1.00 0.00 C ATOM 158 O GLN A 14 -2.089 2.517 0.482 1.00 0.00 O ATOM 159 CB GLN A 14 -3.510 -0.199 1.296 1.00 0.00 C ATOM 160 CG GLN A 14 -4.712 -1.024 1.727 1.00 0.00 C ATOM 161 CD GLN A 14 -4.600 -2.479 1.313 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.435 -2.989 0.565 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.566 -3.155 1.799 1.00 0.00 N ATOM 0 H GLN A 14 -4.561 2.390 0.627 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.468 1.074 3.026 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.528 -0.085 0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.599 -0.743 1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.818 -0.966 2.810 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.616 -0.596 1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.898 -2.692 2.416 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.439 -4.137 1.556 1.00 0.00 H new ATOM 172 N CYS A 15 -1.155 1.801 2.399 1.00 0.00 N ATOM 173 CA CYS A 15 0.132 2.434 2.138 1.00 0.00 C ATOM 174 C CYS A 15 0.752 1.894 0.852 1.00 0.00 C ATOM 175 O CYS A 15 0.214 0.980 0.229 1.00 0.00 O ATOM 176 CB CYS A 15 1.085 2.204 3.312 1.00 0.00 C ATOM 177 SG CYS A 15 2.323 3.522 3.534 1.00 0.00 S ATOM 0 H CYS A 15 -1.202 1.291 3.281 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.035 3.505 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.501 2.111 4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.602 1.256 3.166 1.00 0.00 H new ATOM 0 HG CYS A 15 3.029 3.642 2.449 1.00 0.00 H new ATOM 182 N GLU A 16 1.886 2.468 0.462 1.00 0.00 N ATOM 183 CA GLU A 16 2.578 2.045 -0.750 1.00 0.00 C ATOM 184 C GLU A 16 3.950 1.466 -0.418 1.00 0.00 C ATOM 185 O GLU A 16 4.487 0.650 -1.166 1.00 0.00 O ATOM 186 CB GLU A 16 2.730 3.223 -1.715 1.00 0.00 C ATOM 187 CG GLU A 16 2.727 2.815 -3.178 1.00 0.00 C ATOM 188 CD GLU A 16 2.472 3.984 -4.110 1.00 0.00 C ATOM 189 OE1 GLU A 16 1.485 4.716 -3.886 1.00 0.00 O ATOM 190 OE2 GLU A 16 3.259 4.167 -5.062 1.00 0.00 O ATOM 0 H GLU A 16 2.344 3.226 0.967 1.00 0.00 H new ATOM 0 HA GLU A 16 1.980 1.269 -1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.919 3.930 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.661 3.745 -1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.686 2.360 -3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.962 2.055 -3.338 1.00 0.00 H new ATOM 197 N GLU A 17 4.511 1.895 0.709 1.00 0.00 N ATOM 198 CA GLU A 17 5.821 1.419 1.139 1.00 0.00 C ATOM 199 C GLU A 17 5.684 0.237 2.094 1.00 0.00 C ATOM 200 O GLU A 17 6.601 -0.572 2.233 1.00 0.00 O ATOM 201 CB GLU A 17 6.601 2.548 1.815 1.00 0.00 C ATOM 202 CG GLU A 17 6.398 3.905 1.161 1.00 0.00 C ATOM 203 CD GLU A 17 5.241 4.677 1.766 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.467 5.416 2.746 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.108 4.541 1.257 1.00 0.00 O ATOM 0 H GLU A 17 4.079 2.570 1.340 1.00 0.00 H new ATOM 0 HA GLU A 17 6.367 1.088 0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.301 2.610 2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.663 2.303 1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.312 4.491 1.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.220 3.767 0.095 1.00 0.00 H new ATOM 212 N CYS A 18 4.532 0.145 2.750 1.00 0.00 N ATOM 213 CA CYS A 18 4.274 -0.936 3.694 1.00 0.00 C ATOM 214 C CYS A 18 2.896 -1.548 3.456 1.00 0.00 C ATOM 215 O CYS A 18 2.473 -2.450 4.177 1.00 0.00 O ATOM 216 CB CYS A 18 4.374 -0.422 5.131 1.00 0.00 C ATOM 217 SG CYS A 18 3.036 0.719 5.608 1.00 0.00 S ATOM 0 H CYS A 18 3.762 0.806 2.645 1.00 0.00 H new ATOM 0 HA CYS A 18 5.028 -1.708 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.370 -1.274 5.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.331 0.084 5.259 1.00 0.00 H new ATOM 0 HG CYS A 18 3.049 1.755 4.823 1.00 0.00 H new ATOM 222 N GLY A 19 2.201 -1.050 2.437 1.00 0.00 N ATOM 223 CA GLY A 19 0.880 -1.559 2.122 1.00 0.00 C ATOM 224 C GLY A 19 0.113 -1.987 3.357 1.00 0.00 C ATOM 225 O GLY A 19 -0.095 -3.179 3.586 1.00 0.00 O ATOM 0 H GLY A 19 2.530 -0.303 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.314 -0.791 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.973 -2.407 1.444 1.00 0.00 H new ATOM 229 N LYS A 20 -0.307 -1.014 4.158 1.00 0.00 N ATOM 230 CA LYS A 20 -1.055 -1.295 5.378 1.00 0.00 C ATOM 231 C LYS A 20 -2.549 -1.078 5.162 1.00 0.00 C ATOM 232 O LYS A 20 -2.992 -0.808 4.046 1.00 0.00 O ATOM 233 CB LYS A 20 -0.560 -0.405 6.520 1.00 0.00 C ATOM 234 CG LYS A 20 0.515 -1.054 7.375 1.00 0.00 C ATOM 235 CD LYS A 20 0.508 -0.506 8.792 1.00 0.00 C ATOM 236 CE LYS A 20 -0.498 -1.237 9.668 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.031 -2.605 10.025 1.00 0.00 N ATOM 0 H LYS A 20 -0.142 -0.023 3.984 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.892 -2.340 5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.169 0.523 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.405 -0.139 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.359 -2.132 7.400 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.492 -0.884 6.923 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.504 -0.600 9.224 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.269 0.557 8.771 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.671 -0.663 10.578 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.453 -1.304 9.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.592 -2.966 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.147 -3.236 9.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.973 -2.570 10.295 1.00 0.00 H new ATOM 251 N ARG A 21 -3.321 -1.198 6.237 1.00 0.00 N ATOM 252 CA ARG A 21 -4.766 -1.015 6.165 1.00 0.00 C ATOM 253 C ARG A 21 -5.234 0.023 7.181 1.00 0.00 C ATOM 254 O ARG A 21 -4.805 0.015 8.335 1.00 0.00 O ATOM 255 CB ARG A 21 -5.482 -2.344 6.411 1.00 0.00 C ATOM 256 CG ARG A 21 -5.088 -3.439 5.433 1.00 0.00 C ATOM 257 CD ARG A 21 -5.206 -4.818 6.064 1.00 0.00 C ATOM 258 NE ARG A 21 -5.426 -5.859 5.064 1.00 0.00 N ATOM 259 CZ ARG A 21 -5.429 -7.158 5.344 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.226 -7.572 6.587 1.00 0.00 N ATOM 261 NH2 ARG A 21 -5.637 -8.045 4.380 1.00 0.00 N ATOM 0 H ARG A 21 -2.970 -1.421 7.168 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.013 -0.657 5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.267 -2.680 7.425 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.558 -2.184 6.349 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.725 -3.386 4.550 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.064 -3.278 5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.298 -5.039 6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.030 -4.821 6.778 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.586 -5.574 4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.067 -6.893 7.331 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.229 -8.570 6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.795 -7.730 3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.639 -9.042 4.596 1.00 0.00 H new ATOM 275 N PHE A 22 -6.116 0.916 6.743 1.00 0.00 N ATOM 276 CA PHE A 22 -6.641 1.961 7.613 1.00 0.00 C ATOM 277 C PHE A 22 -8.111 2.236 7.307 1.00 0.00 C ATOM 278 O PHE A 22 -8.453 2.721 6.229 1.00 0.00 O ATOM 279 CB PHE A 22 -5.827 3.246 7.451 1.00 0.00 C ATOM 280 CG PHE A 22 -4.347 3.041 7.606 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.563 2.701 6.514 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.739 3.189 8.842 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.202 2.511 6.654 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.377 3.000 8.988 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.608 2.662 7.892 1.00 0.00 C ATOM 0 H PHE A 22 -6.482 0.936 5.791 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.560 1.615 8.643 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.026 3.671 6.467 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.164 3.975 8.188 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.022 2.583 5.543 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.336 3.455 9.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.603 2.245 5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.916 3.117 9.957 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.544 2.516 8.003 1.00 0.00 H new ATOM 295 N THR A 23 -8.977 1.920 8.265 1.00 0.00 N ATOM 296 CA THR A 23 -10.410 2.130 8.099 1.00 0.00 C ATOM 297 C THR A 23 -10.692 3.408 7.317 1.00 0.00 C ATOM 298 O THR A 23 -11.602 3.452 6.490 1.00 0.00 O ATOM 299 CB THR A 23 -11.128 2.205 9.460 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.349 2.975 10.383 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.364 0.813 10.025 1.00 0.00 C ATOM 0 H THR A 23 -8.711 1.518 9.164 1.00 0.00 H new ATOM 0 HA THR A 23 -10.792 1.275 7.541 1.00 0.00 H new ATOM 0 HB THR A 23 -12.094 2.687 9.310 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.813 3.019 11.245 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.872 0.892 10.986 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.982 0.240 9.334 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.407 0.308 10.161 1.00 0.00 H new ATOM 309 N GLN A 24 -9.904 4.445 7.585 1.00 0.00 N ATOM 310 CA GLN A 24 -10.070 5.724 6.905 1.00 0.00 C ATOM 311 C GLN A 24 -8.769 6.159 6.239 1.00 0.00 C ATOM 312 O GLN A 24 -7.704 5.610 6.517 1.00 0.00 O ATOM 313 CB GLN A 24 -10.533 6.795 7.895 1.00 0.00 C ATOM 314 CG GLN A 24 -12.019 6.730 8.210 1.00 0.00 C ATOM 315 CD GLN A 24 -12.860 7.515 7.224 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.037 7.105 6.076 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.385 8.652 7.666 1.00 0.00 N ATOM 0 H GLN A 24 -9.146 4.424 8.267 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.829 5.601 6.132 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.969 6.690 8.822 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.299 7.779 7.489 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.341 5.689 8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.190 7.115 9.215 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.213 8.954 8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.960 9.223 7.047 1.00 0.00 H new ATOM 326 N ASN A 25 -8.864 7.150 5.357 1.00 0.00 N ATOM 327 CA ASN A 25 -7.694 7.658 4.650 1.00 0.00 C ATOM 328 C ASN A 25 -6.853 8.548 5.560 1.00 0.00 C ATOM 329 O ASN A 25 -5.633 8.401 5.634 1.00 0.00 O ATOM 330 CB ASN A 25 -8.124 8.440 3.407 1.00 0.00 C ATOM 331 CG ASN A 25 -9.363 9.279 3.652 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.484 8.772 3.627 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.166 10.571 3.890 1.00 0.00 N ATOM 0 H ASN A 25 -9.738 7.616 5.115 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.087 6.806 4.343 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.307 9.088 3.088 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.316 7.743 2.591 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.962 11.185 4.061 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.219 10.949 3.901 1.00 0.00 H new ATOM 340 N SER A 26 -7.514 9.472 6.250 1.00 0.00 N ATOM 341 CA SER A 26 -6.827 10.388 7.153 1.00 0.00 C ATOM 342 C SER A 26 -5.644 9.701 7.829 1.00 0.00 C ATOM 343 O SER A 26 -4.533 10.230 7.850 1.00 0.00 O ATOM 344 CB SER A 26 -7.797 10.918 8.211 1.00 0.00 C ATOM 345 OG SER A 26 -7.125 11.731 9.157 1.00 0.00 O ATOM 0 H SER A 26 -8.524 9.606 6.201 1.00 0.00 H new ATOM 0 HA SER A 26 -6.450 11.224 6.564 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.587 11.493 7.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.277 10.082 8.721 1.00 0.00 H new ATOM 0 HG SER A 26 -7.767 12.059 9.821 1.00 0.00 H new ATOM 351 N HIS A 27 -5.892 8.517 8.381 1.00 0.00 N ATOM 352 CA HIS A 27 -4.849 7.756 9.058 1.00 0.00 C ATOM 353 C HIS A 27 -3.655 7.530 8.134 1.00 0.00 C ATOM 354 O HIS A 27 -2.504 7.696 8.540 1.00 0.00 O ATOM 355 CB HIS A 27 -5.398 6.412 9.537 1.00 0.00 C ATOM 356 CG HIS A 27 -4.728 5.897 10.773 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.420 5.354 11.835 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.418 5.842 11.112 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.566 4.990 12.774 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.345 5.274 12.360 1.00 0.00 N ATOM 0 H HIS A 27 -6.806 8.065 8.372 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.515 8.332 9.921 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.466 6.513 9.728 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.285 5.678 8.740 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.586 6.181 10.513 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.823 4.537 13.720 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.487 5.100 12.883 1.00 0.00 H new ATOM 368 N LEU A 28 -3.937 7.152 6.893 1.00 0.00 N ATOM 369 CA LEU A 28 -2.886 6.903 5.912 1.00 0.00 C ATOM 370 C LEU A 28 -2.095 8.175 5.627 1.00 0.00 C ATOM 371 O LEU A 28 -0.865 8.180 5.686 1.00 0.00 O ATOM 372 CB LEU A 28 -3.491 6.363 4.614 1.00 0.00 C ATOM 373 CG LEU A 28 -2.577 6.386 3.388 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.437 5.393 3.553 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.371 6.085 2.125 1.00 0.00 C ATOM 0 H LEU A 28 -4.884 7.011 6.541 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.205 6.159 6.326 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.810 5.335 4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.387 6.941 4.386 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.150 7.385 3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.797 5.424 2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.852 5.654 4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.844 4.389 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.705 6.106 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.826 5.098 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.151 6.835 1.998 1.00 0.00 H new ATOM 387 N HIS A 29 -2.809 9.254 5.319 1.00 0.00 N ATOM 388 CA HIS A 29 -2.173 10.534 5.028 1.00 0.00 C ATOM 389 C HIS A 29 -1.036 10.811 6.006 1.00 0.00 C ATOM 390 O HIS A 29 0.111 11.004 5.602 1.00 0.00 O ATOM 391 CB HIS A 29 -3.201 11.664 5.090 1.00 0.00 C ATOM 392 CG HIS A 29 -4.246 11.582 4.020 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.248 10.934 2.832 1.00 0.00 N flip ATOM 394 CD2 HIS A 29 -5.466 12.220 4.109 1.00 0.00 C flip ATOM 395 CE1 HIS A 29 -5.456 11.188 2.231 1.00 0.00 C flip ATOM 396 NE2 HIS A 29 -6.173 11.966 3.023 1.00 0.00 N flip ATOM 0 H HIS A 29 -3.827 9.267 5.265 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.758 10.485 4.021 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.689 11.647 6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.684 12.620 5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.792 12.832 4.937 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.769 10.813 1.268 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -7.113 12.312 2.828 1.00 0.00 H new ATOM 404 N SER A 30 -1.361 10.829 7.295 1.00 0.00 N ATOM 405 CA SER A 30 -0.368 11.086 8.331 1.00 0.00 C ATOM 406 C SER A 30 0.584 9.903 8.477 1.00 0.00 C ATOM 407 O SER A 30 1.803 10.074 8.519 1.00 0.00 O ATOM 408 CB SER A 30 -1.056 11.370 9.668 1.00 0.00 C ATOM 409 OG SER A 30 -0.203 12.096 10.536 1.00 0.00 O ATOM 0 H SER A 30 -2.305 10.669 7.647 1.00 0.00 H new ATOM 0 HA SER A 30 0.211 11.961 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.972 11.935 9.496 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.345 10.430 10.139 1.00 0.00 H new ATOM 0 HG SER A 30 -0.666 12.266 11.383 1.00 0.00 H new ATOM 415 N HIS A 31 0.019 8.703 8.554 1.00 0.00 N ATOM 416 CA HIS A 31 0.816 7.490 8.695 1.00 0.00 C ATOM 417 C HIS A 31 1.968 7.477 7.695 1.00 0.00 C ATOM 418 O HIS A 31 3.044 6.953 7.981 1.00 0.00 O ATOM 419 CB HIS A 31 -0.060 6.252 8.498 1.00 0.00 C ATOM 420 CG HIS A 31 0.694 5.057 8.003 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.267 4.127 8.846 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.967 4.640 6.745 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.862 3.192 8.127 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.694 3.480 6.848 1.00 0.00 N ATOM 0 H HIS A 31 -0.988 8.544 8.521 1.00 0.00 H new ATOM 0 HA HIS A 31 1.232 7.474 9.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.540 6.002 9.444 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.855 6.488 7.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.668 5.129 5.830 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.395 2.338 8.518 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.047 2.930 6.065 1.00 0.00 H new ATOM 432 N GLN A 32 1.733 8.057 6.522 1.00 0.00 N ATOM 433 CA GLN A 32 2.751 8.110 5.479 1.00 0.00 C ATOM 434 C GLN A 32 4.039 8.733 6.008 1.00 0.00 C ATOM 435 O GLN A 32 5.137 8.341 5.613 1.00 0.00 O ATOM 436 CB GLN A 32 2.239 8.908 4.278 1.00 0.00 C ATOM 437 CG GLN A 32 1.382 8.090 3.325 1.00 0.00 C ATOM 438 CD GLN A 32 1.344 8.675 1.927 1.00 0.00 C ATOM 439 OE1 GLN A 32 2.342 9.202 1.435 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.188 8.586 1.280 1.00 0.00 N ATOM 0 H GLN A 32 0.848 8.496 6.270 1.00 0.00 H new ATOM 0 HA GLN A 32 2.966 7.089 5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.658 9.757 4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.091 9.313 3.731 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.768 7.072 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.367 8.029 3.717 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.614 8.141 1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.101 8.963 0.336 1.00 0.00 H new ATOM 449 N ARG A 33 3.896 9.706 6.902 1.00 0.00 N ATOM 450 CA ARG A 33 5.048 10.385 7.482 1.00 0.00 C ATOM 451 C ARG A 33 5.930 9.401 8.247 1.00 0.00 C ATOM 452 O ARG A 33 7.064 9.718 8.607 1.00 0.00 O ATOM 453 CB ARG A 33 4.589 11.507 8.416 1.00 0.00 C ATOM 454 CG ARG A 33 4.092 12.743 7.684 1.00 0.00 C ATOM 455 CD ARG A 33 3.778 13.874 8.651 1.00 0.00 C ATOM 456 NE ARG A 33 4.990 14.501 9.171 1.00 0.00 N ATOM 457 CZ ARG A 33 5.010 15.278 10.248 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.891 15.522 10.915 1.00 0.00 N ATOM 459 NH2 ARG A 33 6.152 15.813 10.660 1.00 0.00 N ATOM 0 H ARG A 33 2.994 10.041 7.240 1.00 0.00 H new ATOM 0 HA ARG A 33 5.632 10.815 6.669 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.793 11.131 9.058 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.417 11.789 9.066 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.847 13.072 6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.199 12.494 7.111 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.170 14.624 8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.185 13.488 9.480 1.00 0.00 H new ATOM 0 HE ARG A 33 5.869 14.333 8.681 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.011 15.113 10.602 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.910 16.119 11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.015 15.628 10.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.167 16.410 11.487 1.00 0.00 H new ATOM 473 N VAL A 34 5.401 8.207 8.491 1.00 0.00 N ATOM 474 CA VAL A 34 6.139 7.177 9.212 1.00 0.00 C ATOM 475 C VAL A 34 7.310 6.659 8.384 1.00 0.00 C ATOM 476 O VAL A 34 8.193 5.972 8.900 1.00 0.00 O ATOM 477 CB VAL A 34 5.228 5.993 9.590 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.049 5.058 8.404 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.795 5.247 10.788 1.00 0.00 C ATOM 0 H VAL A 34 4.464 7.929 8.200 1.00 0.00 H new ATOM 0 HA VAL A 34 6.518 7.639 10.124 1.00 0.00 H new ATOM 0 HB VAL A 34 4.248 6.383 9.865 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.403 4.228 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.595 5.603 7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.020 4.672 8.095 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.139 4.414 11.042 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.787 4.867 10.544 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.866 5.925 11.639 1.00 0.00 H new ATOM 489 N HIS A 35 7.311 6.992 7.097 1.00 0.00 N ATOM 490 CA HIS A 35 8.375 6.561 6.197 1.00 0.00 C ATOM 491 C HIS A 35 9.177 7.757 5.693 1.00 0.00 C ATOM 492 O HIS A 35 9.977 7.635 4.765 1.00 0.00 O ATOM 493 CB HIS A 35 7.789 5.790 5.014 1.00 0.00 C ATOM 494 CG HIS A 35 6.841 4.703 5.417 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.252 3.531 6.017 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.495 4.615 5.306 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.200 2.769 6.255 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.121 3.404 5.833 1.00 0.00 N ATOM 0 H HIS A 35 6.588 7.558 6.654 1.00 0.00 H new ATOM 0 HA HIS A 35 9.045 5.905 6.753 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.270 6.488 4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.604 5.354 4.436 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.837 5.359 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.219 1.793 6.716 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.165 3.052 5.890 1.00 0.00 H new