USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot -166:sc= -1.6 USER MOD Set 1.2: A 15 CYS SG : rot -140:sc= -1.17 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.1 K(o=-10,f=-17) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.28! C(o=-10!,f=-16!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0473 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0866 F(o=-2.5!,f=-0.087) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -145:sc= -0.49 (180deg=-2.16!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.711 F(o=-1.6,f=-0.71) USER MOD Single : A 24 SER OG : rot -170:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0797 X(o=-0.08,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.121 -5.978 -1.260 1.00 0.00 N ATOM 108 CA PHE A 10 -7.036 -5.214 -1.866 1.00 0.00 C ATOM 109 C PHE A 10 -5.682 -5.678 -1.337 1.00 0.00 C ATOM 110 O PHE A 10 -5.378 -5.521 -0.154 1.00 0.00 O ATOM 111 CB PHE A 10 -7.220 -3.721 -1.591 1.00 0.00 C ATOM 112 CG PHE A 10 -8.132 -3.038 -2.570 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.495 -2.964 -2.331 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.627 -2.470 -3.728 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.337 -2.337 -3.230 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.464 -1.842 -4.631 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.821 -1.775 -4.381 1.00 0.00 C ATOM 0 HA PHE A 10 -7.063 -5.384 -2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.618 -3.592 -0.585 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.246 -3.233 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.904 -3.401 -1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.567 -2.518 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.398 -2.287 -3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.058 -1.404 -5.531 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.477 -1.284 -5.084 1.00 0.00 H new ATOM 127 N THR A 11 -4.872 -6.251 -2.222 1.00 0.00 N ATOM 128 CA THR A 11 -3.552 -6.739 -1.845 1.00 0.00 C ATOM 129 C THR A 11 -2.501 -5.643 -1.977 1.00 0.00 C ATOM 130 O THR A 11 -2.572 -4.806 -2.878 1.00 0.00 O ATOM 131 CB THR A 11 -3.131 -7.944 -2.708 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.235 -8.842 -2.868 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.960 -8.681 -2.075 1.00 0.00 C ATOM 0 H THR A 11 -5.108 -6.388 -3.205 1.00 0.00 H new ATOM 0 HA THR A 11 -3.617 -7.052 -0.803 1.00 0.00 H new ATOM 0 HB THR A 11 -2.821 -7.572 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.960 -9.604 -3.419 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.681 -9.528 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.111 -8.003 -1.981 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.248 -9.041 -1.087 1.00 0.00 H new ATOM 141 N CYS A 12 -1.527 -5.652 -1.074 1.00 0.00 N ATOM 142 CA CYS A 12 -0.460 -4.658 -1.089 1.00 0.00 C ATOM 143 C CYS A 12 0.779 -5.201 -1.794 1.00 0.00 C ATOM 144 O CYS A 12 1.338 -6.220 -1.391 1.00 0.00 O ATOM 145 CB CYS A 12 -0.106 -4.237 0.339 1.00 0.00 C ATOM 146 SG CYS A 12 1.035 -2.820 0.435 1.00 0.00 S ATOM 0 H CYS A 12 -1.454 -6.337 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.816 -3.787 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.024 -3.987 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.341 -5.086 0.856 1.00 0.00 H new ATOM 0 HG CYS A 12 1.511 -2.727 1.641 1.00 0.00 H new ATOM 151 N GLU A 13 1.203 -4.511 -2.849 1.00 0.00 N ATOM 152 CA GLU A 13 2.376 -4.925 -3.610 1.00 0.00 C ATOM 153 C GLU A 13 3.656 -4.398 -2.967 1.00 0.00 C ATOM 154 O GLU A 13 4.647 -4.142 -3.651 1.00 0.00 O ATOM 155 CB GLU A 13 2.276 -4.429 -5.054 1.00 0.00 C ATOM 156 CG GLU A 13 2.300 -2.915 -5.180 1.00 0.00 C ATOM 157 CD GLU A 13 1.986 -2.442 -6.586 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.469 -3.077 -7.547 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.259 -1.437 -6.726 1.00 0.00 O ATOM 0 H GLU A 13 0.752 -3.664 -3.195 1.00 0.00 H new ATOM 0 HA GLU A 13 2.412 -6.014 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.101 -4.846 -5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.355 -4.808 -5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.578 -2.485 -4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.283 -2.545 -4.887 1.00 0.00 H new ATOM 166 N TYR A 14 3.626 -4.238 -1.649 1.00 0.00 N ATOM 167 CA TYR A 14 4.781 -3.738 -0.912 1.00 0.00 C ATOM 168 C TYR A 14 5.180 -4.706 0.197 1.00 0.00 C ATOM 169 O TYR A 14 6.365 -4.941 0.437 1.00 0.00 O ATOM 170 CB TYR A 14 4.478 -2.361 -0.319 1.00 0.00 C ATOM 171 CG TYR A 14 4.218 -1.297 -1.361 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.028 -1.275 -2.078 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.162 -0.313 -1.628 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.787 -0.305 -3.032 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.929 0.662 -2.579 1.00 0.00 C ATOM 176 CZ TYR A 14 3.740 0.661 -3.278 1.00 0.00 C ATOM 177 OH TYR A 14 3.503 1.630 -4.226 1.00 0.00 O ATOM 0 H TYR A 14 2.814 -4.447 -1.068 1.00 0.00 H new ATOM 0 HA TYR A 14 5.614 -3.650 -1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.608 -2.439 0.333 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.317 -2.050 0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.279 -2.029 -1.886 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.094 -0.310 -1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.858 -0.303 -3.582 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.673 1.420 -2.774 1.00 0.00 H new ATOM 0 HH TYR A 14 4.273 2.234 -4.276 1.00 0.00 H new ATOM 187 N CYS A 15 4.181 -5.266 0.872 1.00 0.00 N ATOM 188 CA CYS A 15 4.425 -6.209 1.957 1.00 0.00 C ATOM 189 C CYS A 15 3.544 -7.446 1.811 1.00 0.00 C ATOM 190 O CYS A 15 3.510 -8.304 2.691 1.00 0.00 O ATOM 191 CB CYS A 15 4.165 -5.541 3.309 1.00 0.00 C ATOM 192 SG CYS A 15 2.481 -4.873 3.497 1.00 0.00 S ATOM 0 H CYS A 15 3.195 -5.083 0.686 1.00 0.00 H new ATOM 0 HA CYS A 15 5.469 -6.520 1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.347 -6.267 4.102 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.883 -4.732 3.446 1.00 0.00 H new ATOM 0 HG CYS A 15 2.534 -3.730 4.115 1.00 0.00 H new ATOM 197 N ASN A 16 2.831 -7.529 0.692 1.00 0.00 N ATOM 198 CA ASN A 16 1.949 -8.661 0.430 1.00 0.00 C ATOM 199 C ASN A 16 0.817 -8.715 1.450 1.00 0.00 C ATOM 200 O ASN A 16 0.318 -9.790 1.784 1.00 0.00 O ATOM 201 CB ASN A 16 2.741 -9.969 0.460 1.00 0.00 C ATOM 202 CG ASN A 16 3.852 -9.997 -0.573 1.00 0.00 C ATOM 203 OD1 ASN A 16 4.892 -9.204 -0.344 1.00 0.00 O flip ATOM 204 ND2 ASN A 16 3.775 -10.723 -1.564 1.00 0.00 N flip ATOM 0 H ASN A 16 2.847 -6.826 -0.047 1.00 0.00 H new ATOM 0 HA ASN A 16 1.515 -8.530 -0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.168 -10.109 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.064 -10.805 0.284 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.956 -11.316 -1.699 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.530 -10.731 -2.250 1.00 0.00 H new ATOM 211 N LYS A 17 0.415 -7.549 1.943 1.00 0.00 N ATOM 212 CA LYS A 17 -0.660 -7.461 2.924 1.00 0.00 C ATOM 213 C LYS A 17 -1.982 -7.100 2.253 1.00 0.00 C ATOM 214 O LYS A 17 -2.050 -6.161 1.459 1.00 0.00 O ATOM 215 CB LYS A 17 -0.319 -6.422 3.994 1.00 0.00 C ATOM 216 CG LYS A 17 -1.232 -6.474 5.207 1.00 0.00 C ATOM 217 CD LYS A 17 -0.757 -5.536 6.303 1.00 0.00 C ATOM 218 CE LYS A 17 -1.361 -5.902 7.650 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.548 -6.925 8.363 1.00 0.00 N ATOM 0 H LYS A 17 0.818 -6.650 1.679 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.767 -8.438 3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.711 -6.572 4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.372 -5.427 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.246 -6.206 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.271 -7.493 5.591 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.330 -5.572 6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.027 -4.511 6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.441 -5.007 8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.373 -6.280 7.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.993 -7.147 9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.492 -7.788 7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.410 -6.555 8.526 1.00 0.00 H new ATOM 233 N VAL A 18 -3.030 -7.850 2.578 1.00 0.00 N ATOM 234 CA VAL A 18 -4.350 -7.606 2.009 1.00 0.00 C ATOM 235 C VAL A 18 -5.216 -6.788 2.960 1.00 0.00 C ATOM 236 O VAL A 18 -4.941 -6.711 4.157 1.00 0.00 O ATOM 237 CB VAL A 18 -5.072 -8.927 1.681 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.619 -9.463 0.332 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.832 -9.951 2.780 1.00 0.00 C ATOM 0 H VAL A 18 -2.991 -8.632 3.232 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.199 -7.044 1.087 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.143 -8.732 1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.140 -10.396 0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.848 -8.733 -0.445 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.544 -9.644 0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.349 -10.878 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.763 -10.144 2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.212 -9.565 3.726 1.00 0.00 H new ATOM 249 N PHE A 19 -6.266 -6.178 2.418 1.00 0.00 N ATOM 250 CA PHE A 19 -7.174 -5.365 3.219 1.00 0.00 C ATOM 251 C PHE A 19 -8.623 -5.598 2.802 1.00 0.00 C ATOM 252 O PHE A 19 -8.897 -6.307 1.834 1.00 0.00 O ATOM 253 CB PHE A 19 -6.822 -3.882 3.078 1.00 0.00 C ATOM 254 CG PHE A 19 -5.408 -3.561 3.469 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.342 -4.102 2.769 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.146 -2.718 4.537 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.040 -3.809 3.128 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.845 -2.421 4.900 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.791 -2.966 4.194 1.00 0.00 C ATOM 0 H PHE A 19 -6.509 -6.231 1.429 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.063 -5.660 4.262 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.983 -3.575 2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.503 -3.295 3.694 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.530 -4.760 1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.967 -2.288 5.092 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.218 -4.239 2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.654 -1.763 5.735 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.774 -2.734 4.474 1.00 0.00 H new ATOM 269 N LYS A 20 -9.549 -4.995 3.541 1.00 0.00 N ATOM 270 CA LYS A 20 -10.971 -5.135 3.251 1.00 0.00 C ATOM 271 C LYS A 20 -11.470 -3.968 2.405 1.00 0.00 C ATOM 272 O LYS A 20 -12.313 -4.142 1.525 1.00 0.00 O ATOM 273 CB LYS A 20 -11.773 -5.216 4.551 1.00 0.00 C ATOM 274 CG LYS A 20 -11.321 -6.335 5.475 1.00 0.00 C ATOM 275 CD LYS A 20 -12.472 -6.863 6.315 1.00 0.00 C ATOM 276 CE LYS A 20 -11.992 -7.873 7.345 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.112 -8.387 8.182 1.00 0.00 N ATOM 0 H LYS A 20 -9.339 -4.404 4.346 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.112 -6.057 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.692 -4.265 5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.827 -5.358 4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.898 -7.147 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.529 -5.970 6.129 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.966 -6.033 6.820 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.214 -7.328 5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.506 -8.706 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.242 -7.409 7.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.744 -9.073 8.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.560 -7.595 8.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.815 -8.852 7.573 1.00 0.00 H new ATOM 291 N PHE A 21 -10.944 -2.778 2.677 1.00 0.00 N ATOM 292 CA PHE A 21 -11.336 -1.582 1.941 1.00 0.00 C ATOM 293 C PHE A 21 -10.153 -1.006 1.168 1.00 0.00 C ATOM 294 O PHE A 21 -8.998 -1.326 1.450 1.00 0.00 O ATOM 295 CB PHE A 21 -11.896 -0.529 2.899 1.00 0.00 C ATOM 296 CG PHE A 21 -12.884 -1.081 3.886 1.00 0.00 C ATOM 297 CD1 PHE A 21 -14.208 -1.276 3.527 1.00 0.00 C ATOM 298 CD2 PHE A 21 -12.488 -1.405 5.174 1.00 0.00 C ATOM 299 CE1 PHE A 21 -15.119 -1.783 4.434 1.00 0.00 C ATOM 300 CE2 PHE A 21 -13.395 -1.913 6.085 1.00 0.00 C ATOM 301 CZ PHE A 21 -14.712 -2.103 5.714 1.00 0.00 C ATOM 0 H PHE A 21 -10.245 -2.617 3.402 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.111 -1.863 1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.071 -0.068 3.442 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.376 0.260 2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -14.532 -1.029 2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -11.459 -1.259 5.469 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -16.148 -1.929 4.142 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -13.074 -2.161 7.086 1.00 0.00 H new ATOM 0 HZ PHE A 21 -15.422 -2.501 6.424 1.00 0.00 H new ATOM 311 N LYS A 22 -10.449 -0.155 0.192 1.00 0.00 N ATOM 312 CA LYS A 22 -9.412 0.468 -0.622 1.00 0.00 C ATOM 313 C LYS A 22 -8.649 1.518 0.179 1.00 0.00 C ATOM 314 O LYS A 22 -7.424 1.460 0.289 1.00 0.00 O ATOM 315 CB LYS A 22 -10.029 1.109 -1.867 1.00 0.00 C ATOM 316 CG LYS A 22 -9.034 1.896 -2.702 1.00 0.00 C ATOM 317 CD LYS A 22 -9.674 2.439 -3.968 1.00 0.00 C ATOM 318 CE LYS A 22 -10.341 3.784 -3.723 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.637 3.638 -3.003 1.00 0.00 N ATOM 0 H LYS A 22 -11.400 0.119 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.711 -0.308 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.473 0.329 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.838 1.772 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.635 2.721 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.192 1.256 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.916 2.544 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.412 1.728 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.673 4.420 -3.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.510 4.285 -4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.306 4.357 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.027 2.690 -3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.483 3.764 -1.982 1.00 0.00 H new ATOM 333 N HIS A 23 -9.381 2.476 0.738 1.00 0.00 N ATOM 334 CA HIS A 23 -8.772 3.539 1.531 1.00 0.00 C ATOM 335 C HIS A 23 -7.876 2.958 2.621 1.00 0.00 C ATOM 336 O HIS A 23 -6.804 3.490 2.907 1.00 0.00 O ATOM 337 CB HIS A 23 -9.853 4.419 2.159 1.00 0.00 C ATOM 338 CG HIS A 23 -10.933 3.642 2.847 1.00 0.00 C ATOM 339 ND1 HIS A 23 -10.931 2.975 4.024 1.00 0.00 N flip ATOM 340 CD2 HIS A 23 -12.199 3.486 2.322 1.00 0.00 C flip ATOM 341 CE1 HIS A 23 -12.182 2.434 4.189 1.00 0.00 C flip ATOM 342 NE2 HIS A 23 -12.928 2.757 3.148 1.00 0.00 N flip ATOM 0 H HIS A 23 -10.396 2.539 0.657 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.159 4.148 0.867 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.388 5.094 2.878 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.301 5.039 1.383 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.541 3.896 1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.504 1.841 5.032 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.902 2.489 3.006 1.00 0.00 H new ATOM 350 N SER A 24 -8.325 1.863 3.228 1.00 0.00 N ATOM 351 CA SER A 24 -7.566 1.213 4.290 1.00 0.00 C ATOM 352 C SER A 24 -6.126 0.964 3.854 1.00 0.00 C ATOM 353 O SER A 24 -5.181 1.319 4.560 1.00 0.00 O ATOM 354 CB SER A 24 -8.228 -0.110 4.682 1.00 0.00 C ATOM 355 OG SER A 24 -9.176 0.082 5.718 1.00 0.00 O ATOM 0 H SER A 24 -9.210 1.408 3.002 1.00 0.00 H new ATOM 0 HA SER A 24 -7.556 1.877 5.155 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.719 -0.547 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.467 -0.819 5.008 1.00 0.00 H new ATOM 0 HG SER A 24 -9.469 -0.789 6.059 1.00 0.00 H new ATOM 361 N LEU A 25 -5.965 0.350 2.687 1.00 0.00 N ATOM 362 CA LEU A 25 -4.639 0.053 2.155 1.00 0.00 C ATOM 363 C LEU A 25 -3.902 1.335 1.782 1.00 0.00 C ATOM 364 O LEU A 25 -2.761 1.547 2.190 1.00 0.00 O ATOM 365 CB LEU A 25 -4.752 -0.859 0.933 1.00 0.00 C ATOM 366 CG LEU A 25 -3.516 -0.935 0.036 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.408 -1.722 0.719 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.868 -1.561 -1.306 1.00 0.00 C ATOM 0 H LEU A 25 -6.736 0.048 2.091 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.069 -0.458 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.989 -1.866 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.594 -0.521 0.329 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.157 0.079 -0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.537 -1.765 0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.136 -1.232 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.756 -2.734 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.976 -1.607 -1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.253 -2.569 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.628 -0.956 -1.801 1.00 0.00 H new ATOM 380 N GLN A 26 -4.564 2.186 1.005 1.00 0.00 N ATOM 381 CA GLN A 26 -3.971 3.448 0.578 1.00 0.00 C ATOM 382 C GLN A 26 -3.268 4.141 1.741 1.00 0.00 C ATOM 383 O GLN A 26 -2.141 4.615 1.604 1.00 0.00 O ATOM 384 CB GLN A 26 -5.044 4.369 -0.006 1.00 0.00 C ATOM 385 CG GLN A 26 -5.594 3.892 -1.341 1.00 0.00 C ATOM 386 CD GLN A 26 -4.554 3.921 -2.444 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.014 2.884 -2.832 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.267 5.112 -2.956 1.00 0.00 N ATOM 0 H GLN A 26 -5.510 2.025 0.659 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.231 3.230 -0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.865 4.454 0.706 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.625 5.368 -0.131 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.974 2.876 -1.231 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.439 4.519 -1.627 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.739 5.945 -2.604 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.575 5.194 -3.701 1.00 0.00 H new ATOM 397 N ALA A 27 -3.943 4.197 2.884 1.00 0.00 N ATOM 398 CA ALA A 27 -3.383 4.830 4.072 1.00 0.00 C ATOM 399 C ALA A 27 -2.150 4.080 4.564 1.00 0.00 C ATOM 400 O ALA A 27 -1.182 4.688 5.022 1.00 0.00 O ATOM 401 CB ALA A 27 -4.430 4.908 5.172 1.00 0.00 C ATOM 0 H ALA A 27 -4.879 3.812 3.013 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.078 5.842 3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.998 5.383 6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.280 5.495 4.824 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.764 3.903 5.429 1.00 0.00 H new ATOM 407 N HIS A 28 -2.191 2.755 4.468 1.00 0.00 N ATOM 408 CA HIS A 28 -1.077 1.921 4.904 1.00 0.00 C ATOM 409 C HIS A 28 0.173 2.209 4.077 1.00 0.00 C ATOM 410 O HIS A 28 1.280 2.282 4.611 1.00 0.00 O ATOM 411 CB HIS A 28 -1.445 0.441 4.794 1.00 0.00 C ATOM 412 CG HIS A 28 -0.260 -0.461 4.637 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.539 -0.844 5.692 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.258 -1.058 3.538 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.499 -1.637 5.250 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.351 -1.783 3.946 1.00 0.00 N ATOM 0 H HIS A 28 -2.984 2.236 4.092 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.865 2.158 5.947 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.000 0.146 5.684 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.111 0.303 3.943 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.410 -0.560 6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.118 -0.979 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.273 -2.089 5.853 1.00 0.00 H new ATOM 424 N LEU A 29 -0.012 2.370 2.771 1.00 0.00 N ATOM 425 CA LEU A 29 1.101 2.649 1.870 1.00 0.00 C ATOM 426 C LEU A 29 1.931 3.823 2.377 1.00 0.00 C ATOM 427 O LEU A 29 3.077 4.009 1.967 1.00 0.00 O ATOM 428 CB LEU A 29 0.580 2.948 0.463 1.00 0.00 C ATOM 429 CG LEU A 29 -0.474 1.984 -0.082 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.941 2.426 -1.460 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.076 0.566 -0.133 1.00 0.00 C ATOM 0 H LEU A 29 -0.921 2.312 2.313 1.00 0.00 H new ATOM 0 HA LEU A 29 1.739 1.766 1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.160 3.954 0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.427 2.954 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.332 1.996 0.591 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.691 1.728 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.375 3.424 -1.394 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.092 2.444 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.688 -0.107 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.951 0.538 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.360 0.249 0.871 1.00 0.00 H new ATOM 443 N ARG A 30 1.347 4.612 3.273 1.00 0.00 N ATOM 444 CA ARG A 30 2.033 5.767 3.837 1.00 0.00 C ATOM 445 C ARG A 30 3.364 5.357 4.463 1.00 0.00 C ATOM 446 O ARG A 30 4.388 6.006 4.247 1.00 0.00 O ATOM 447 CB ARG A 30 1.153 6.448 4.887 1.00 0.00 C ATOM 448 CG ARG A 30 -0.030 7.198 4.295 1.00 0.00 C ATOM 449 CD ARG A 30 -0.778 7.987 5.359 1.00 0.00 C ATOM 450 NE ARG A 30 -1.585 7.123 6.215 1.00 0.00 N ATOM 451 CZ ARG A 30 -2.076 7.504 7.390 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.843 8.727 7.844 1.00 0.00 N ATOM 453 NH2 ARG A 30 -2.803 6.660 8.111 1.00 0.00 N ATOM 0 H ARG A 30 0.400 4.472 3.624 1.00 0.00 H new ATOM 0 HA ARG A 30 2.232 6.470 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.784 5.695 5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.762 7.144 5.464 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.320 7.876 3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.710 6.491 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.064 8.538 5.971 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.421 8.724 4.878 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.783 6.175 5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.286 9.379 7.291 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.221 9.017 8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.985 5.718 7.764 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.180 6.953 9.013 1.00 0.00 H new ATOM 467 N ILE A 31 3.339 4.278 5.238 1.00 0.00 N ATOM 468 CA ILE A 31 4.543 3.782 5.894 1.00 0.00 C ATOM 469 C ILE A 31 5.509 3.175 4.882 1.00 0.00 C ATOM 470 O ILE A 31 6.703 3.040 5.152 1.00 0.00 O ATOM 471 CB ILE A 31 4.206 2.727 6.964 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.654 1.460 6.306 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.209 3.288 7.966 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.962 0.196 7.078 1.00 0.00 C ATOM 0 H ILE A 31 2.499 3.731 5.427 1.00 0.00 H new ATOM 0 HA ILE A 31 5.016 4.637 6.376 1.00 0.00 H new ATOM 0 HB ILE A 31 5.120 2.468 7.498 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.574 1.557 6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.067 1.372 5.301 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.981 2.530 8.716 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.637 4.164 8.454 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.293 3.573 7.448 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.541 -0.662 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.042 0.075 7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.525 0.263 8.074 1.00 0.00 H new ATOM 486 N HIS A 32 4.985 2.811 3.716 1.00 0.00 N ATOM 487 CA HIS A 32 5.802 2.219 2.663 1.00 0.00 C ATOM 488 C HIS A 32 6.592 3.293 1.920 1.00 0.00 C ATOM 489 O HIS A 32 7.753 3.090 1.564 1.00 0.00 O ATOM 490 CB HIS A 32 4.922 1.446 1.680 1.00 0.00 C ATOM 491 CG HIS A 32 4.733 0.007 2.050 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.781 -0.840 2.340 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.606 -0.733 2.178 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.309 -2.039 2.629 1.00 0.00 C ATOM 495 NE2 HIS A 32 3.991 -2.001 2.539 1.00 0.00 N ATOM 0 H HIS A 32 3.999 2.916 3.477 1.00 0.00 H new ATOM 0 HA HIS A 32 6.507 1.530 3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.946 1.929 1.621 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.366 1.502 0.686 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.593 -0.390 2.025 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.900 -2.904 2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.362 -2.786 2.710 1.00 0.00 H new