USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 130:sc= 0.441 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -1.59 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.2! C(o=-12!,f=-16!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.25! C(o=-12!,f=-15!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.989 K(o=-0.99,f=-11!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.87 K(o=-1.9,f=-3.7!) USER MOD Single : A 25 HIS : no HE2:sc= -0.019 K(o=-0.019,f=-2.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -5.54! C(o=-5.5!,f=-5.7!) USER MOD Single : A 33 LYS NZ :NH3+ -107:sc= -1.83! (180deg=-3.23!) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.415 9.656 4.278 1.00 0.00 N ATOM 138 CA TYR A 13 2.149 8.227 4.164 1.00 0.00 C ATOM 139 C TYR A 13 0.743 7.894 4.655 1.00 0.00 C ATOM 140 O TYR A 13 0.441 8.023 5.840 1.00 0.00 O ATOM 141 CB TYR A 13 3.182 7.430 4.962 1.00 0.00 C ATOM 142 CG TYR A 13 4.611 7.833 4.675 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.320 7.255 3.629 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.253 8.791 5.451 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.626 7.620 3.364 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.557 9.163 5.192 1.00 0.00 C ATOM 147 CZ TYR A 13 7.240 8.574 4.147 1.00 0.00 C ATOM 148 OH TYR A 13 8.540 8.941 3.887 1.00 0.00 O ATOM 0 HA TYR A 13 2.221 7.952 3.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.984 7.558 6.026 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.061 6.370 4.740 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.842 6.508 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.722 9.252 6.271 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.163 7.160 2.548 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.040 9.911 5.804 1.00 0.00 H new ATOM 0 HH TYR A 13 8.822 9.625 4.530 1.00 0.00 H new ATOM 158 N GLY A 14 -0.112 7.463 3.733 1.00 0.00 N ATOM 159 CA GLY A 14 -1.475 7.116 4.089 1.00 0.00 C ATOM 160 C GLY A 14 -1.922 5.807 3.470 1.00 0.00 C ATOM 161 O GLY A 14 -1.558 5.492 2.336 1.00 0.00 O ATOM 0 H GLY A 14 0.115 7.348 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.557 7.048 5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.145 7.913 3.768 1.00 0.00 H new ATOM 165 N CYS A 15 -2.711 5.040 4.215 1.00 0.00 N ATOM 166 CA CYS A 15 -3.206 3.756 3.733 1.00 0.00 C ATOM 167 C CYS A 15 -4.692 3.839 3.393 1.00 0.00 C ATOM 168 O CYS A 15 -5.472 4.451 4.121 1.00 0.00 O ATOM 169 CB CYS A 15 -2.972 2.669 4.784 1.00 0.00 C ATOM 170 SG CYS A 15 -3.696 1.053 4.356 1.00 0.00 S ATOM 0 H CYS A 15 -3.021 5.285 5.155 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.657 3.500 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.899 2.547 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.389 3.002 5.734 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.798 0.124 4.498 1.00 0.00 H new ATOM 175 N ASN A 16 -5.074 3.219 2.282 1.00 0.00 N ATOM 176 CA ASN A 16 -6.465 3.223 1.845 1.00 0.00 C ATOM 177 C ASN A 16 -7.143 1.897 2.177 1.00 0.00 C ATOM 178 O ASN A 16 -8.296 1.869 2.608 1.00 0.00 O ATOM 179 CB ASN A 16 -6.548 3.488 0.340 1.00 0.00 C ATOM 180 CG ASN A 16 -5.418 2.828 -0.426 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.049 1.686 -0.151 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.861 3.547 -1.394 1.00 0.00 N ATOM 0 H ASN A 16 -4.440 2.708 1.668 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.985 4.020 2.377 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.502 3.122 -0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.525 4.563 0.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.096 3.156 -1.944 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.199 4.490 -1.588 1.00 0.00 H new ATOM 189 N GLU A 17 -6.419 0.801 1.974 1.00 0.00 N ATOM 190 CA GLU A 17 -6.952 -0.528 2.252 1.00 0.00 C ATOM 191 C GLU A 17 -7.848 -0.508 3.486 1.00 0.00 C ATOM 192 O GLU A 17 -8.978 -0.997 3.456 1.00 0.00 O ATOM 193 CB GLU A 17 -5.810 -1.527 2.453 1.00 0.00 C ATOM 194 CG GLU A 17 -5.360 -2.204 1.169 1.00 0.00 C ATOM 195 CD GLU A 17 -5.022 -1.210 0.074 1.00 0.00 C ATOM 196 OE1 GLU A 17 -3.916 -0.631 0.120 1.00 0.00 O ATOM 197 OE2 GLU A 17 -5.862 -1.012 -0.828 1.00 0.00 O ATOM 0 H GLU A 17 -5.463 0.807 1.618 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.551 -0.838 1.395 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.960 -1.010 2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.127 -2.290 3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.487 -2.823 1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.148 -2.871 0.819 1.00 0.00 H new ATOM 204 N CYS A 18 -7.336 0.061 4.573 1.00 0.00 N ATOM 205 CA CYS A 18 -8.087 0.146 5.819 1.00 0.00 C ATOM 206 C CYS A 18 -8.360 1.600 6.192 1.00 0.00 C ATOM 207 O CYS A 18 -9.461 1.947 6.618 1.00 0.00 O ATOM 208 CB CYS A 18 -7.322 -0.547 6.948 1.00 0.00 C ATOM 209 SG CYS A 18 -5.794 0.311 7.447 1.00 0.00 S ATOM 0 H CYS A 18 -6.403 0.470 4.615 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.042 -0.358 5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.976 -0.635 7.815 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.071 -1.560 6.634 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.085 0.584 6.392 1.00 0.00 H new ATOM 214 N GLY A 19 -7.348 2.447 6.029 1.00 0.00 N ATOM 215 CA GLY A 19 -7.499 3.854 6.353 1.00 0.00 C ATOM 216 C GLY A 19 -6.621 4.278 7.514 1.00 0.00 C ATOM 217 O GLY A 19 -7.109 4.818 8.507 1.00 0.00 O ATOM 0 H GLY A 19 -6.427 2.184 5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.253 4.454 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.542 4.058 6.596 1.00 0.00 H new ATOM 221 N LYS A 20 -5.321 4.033 7.391 1.00 0.00 N ATOM 222 CA LYS A 20 -4.372 4.393 8.437 1.00 0.00 C ATOM 223 C LYS A 20 -3.173 5.134 7.854 1.00 0.00 C ATOM 224 O LYS A 20 -2.628 4.738 6.824 1.00 0.00 O ATOM 225 CB LYS A 20 -3.899 3.140 9.179 1.00 0.00 C ATOM 226 CG LYS A 20 -4.922 2.591 10.158 1.00 0.00 C ATOM 227 CD LYS A 20 -4.290 1.612 11.134 1.00 0.00 C ATOM 228 CE LYS A 20 -3.706 2.328 12.342 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.605 1.547 12.970 1.00 0.00 N ATOM 0 H LYS A 20 -4.900 3.586 6.576 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.879 5.055 9.139 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.654 2.367 8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.981 3.372 9.718 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.377 3.414 10.710 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.722 2.094 9.609 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.038 0.891 11.464 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.505 1.049 10.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.331 3.305 12.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.492 2.502 13.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.233 2.068 13.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.969 0.624 13.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.843 1.402 12.277 1.00 0.00 H new ATOM 243 N ASN A 21 -2.766 6.210 8.519 1.00 0.00 N ATOM 244 CA ASN A 21 -1.631 7.005 8.066 1.00 0.00 C ATOM 245 C ASN A 21 -0.471 6.908 9.052 1.00 0.00 C ATOM 246 O ASN A 21 -0.617 6.367 10.148 1.00 0.00 O ATOM 247 CB ASN A 21 -2.044 8.468 7.890 1.00 0.00 C ATOM 248 CG ASN A 21 -3.036 8.656 6.758 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.671 9.089 5.664 1.00 0.00 O ATOM 250 ND2 ASN A 21 -4.297 8.332 7.016 1.00 0.00 N ATOM 0 H ASN A 21 -3.206 6.551 9.374 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.302 6.609 7.105 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.483 8.833 8.819 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.158 9.072 7.697 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.009 8.438 6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.554 7.977 7.937 1.00 0.00 H new ATOM 257 N PHE A 22 0.682 7.435 8.654 1.00 0.00 N ATOM 258 CA PHE A 22 1.869 7.408 9.502 1.00 0.00 C ATOM 259 C PHE A 22 2.855 8.498 9.092 1.00 0.00 C ATOM 260 O PHE A 22 2.645 9.201 8.105 1.00 0.00 O ATOM 261 CB PHE A 22 2.545 6.038 9.425 1.00 0.00 C ATOM 262 CG PHE A 22 1.632 4.898 9.776 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.460 4.512 11.095 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.945 4.213 8.786 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.621 3.463 11.421 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.104 3.164 9.106 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.059 2.789 10.425 1.00 0.00 C ATOM 0 H PHE A 22 0.820 7.886 7.750 1.00 0.00 H new ATOM 0 HA PHE A 22 1.556 7.594 10.529 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.929 5.888 8.416 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.402 6.027 10.098 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.988 5.037 11.878 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.068 4.502 7.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.497 3.171 12.453 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.425 2.638 8.325 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.717 1.970 10.677 1.00 0.00 H new ATOM 277 N GLY A 23 3.932 8.633 9.861 1.00 0.00 N ATOM 278 CA GLY A 23 4.934 9.639 9.564 1.00 0.00 C ATOM 279 C GLY A 23 6.177 9.049 8.928 1.00 0.00 C ATOM 280 O GLY A 23 6.739 9.625 7.996 1.00 0.00 O ATOM 0 H GLY A 23 4.128 8.063 10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.507 10.386 8.895 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.210 10.155 10.484 1.00 0.00 H new ATOM 284 N ARG A 24 6.609 7.899 9.435 1.00 0.00 N ATOM 285 CA ARG A 24 7.796 7.232 8.912 1.00 0.00 C ATOM 286 C ARG A 24 7.435 6.310 7.751 1.00 0.00 C ATOM 287 O ARG A 24 6.393 5.654 7.766 1.00 0.00 O ATOM 288 CB ARG A 24 8.485 6.431 10.018 1.00 0.00 C ATOM 289 CG ARG A 24 9.064 7.296 11.126 1.00 0.00 C ATOM 290 CD ARG A 24 9.583 6.450 12.279 1.00 0.00 C ATOM 291 NE ARG A 24 9.580 7.185 13.541 1.00 0.00 N ATOM 292 CZ ARG A 24 9.633 6.601 14.733 1.00 0.00 C ATOM 293 NH1 ARG A 24 9.694 5.279 14.824 1.00 0.00 N ATOM 294 NH2 ARG A 24 9.627 7.338 15.836 1.00 0.00 N ATOM 0 H ARG A 24 6.155 7.410 10.207 1.00 0.00 H new ATOM 0 HA ARG A 24 8.481 7.997 8.546 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.768 5.733 10.450 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.285 5.835 9.579 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.874 7.906 10.727 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.299 7.981 11.491 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.967 5.556 12.379 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.596 6.116 12.056 1.00 0.00 H new ATOM 0 HE ARG A 24 9.535 8.203 13.505 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.700 4.709 13.978 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.735 4.832 15.740 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.582 8.355 15.770 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.668 6.888 16.750 1.00 0.00 H new ATOM 308 N HIS A 25 8.303 6.266 6.745 1.00 0.00 N ATOM 309 CA HIS A 25 8.076 5.425 5.576 1.00 0.00 C ATOM 310 C HIS A 25 7.880 3.968 5.984 1.00 0.00 C ATOM 311 O HIS A 25 6.951 3.304 5.524 1.00 0.00 O ATOM 312 CB HIS A 25 9.250 5.540 4.603 1.00 0.00 C ATOM 313 CG HIS A 25 9.006 4.865 3.288 1.00 0.00 C ATOM 314 ND1 HIS A 25 7.768 4.822 2.682 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.851 4.205 2.462 1.00 0.00 C ATOM 316 CE1 HIS A 25 7.862 4.163 1.540 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.116 3.778 1.383 1.00 0.00 N ATOM 0 H HIS A 25 9.170 6.803 6.716 1.00 0.00 H new ATOM 0 HA HIS A 25 7.168 5.771 5.082 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.463 6.594 4.427 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.138 5.108 5.065 1.00 0.00 H new ATOM 0 HD1 HIS A 25 6.913 5.234 3.056 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.907 4.044 2.622 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.052 3.972 0.852 1.00 0.00 H new ATOM 325 N SER A 26 8.760 3.478 6.851 1.00 0.00 N ATOM 326 CA SER A 26 8.686 2.098 7.318 1.00 0.00 C ATOM 327 C SER A 26 7.359 1.834 8.023 1.00 0.00 C ATOM 328 O SER A 26 6.685 0.840 7.749 1.00 0.00 O ATOM 329 CB SER A 26 9.849 1.796 8.265 1.00 0.00 C ATOM 330 OG SER A 26 9.935 2.767 9.294 1.00 0.00 O ATOM 0 H SER A 26 9.532 4.016 7.244 1.00 0.00 H new ATOM 0 HA SER A 26 8.753 1.442 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.717 0.807 8.704 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.783 1.773 7.703 1.00 0.00 H new ATOM 0 HG SER A 26 10.685 2.550 9.886 1.00 0.00 H new ATOM 336 N HIS A 27 6.990 2.730 8.932 1.00 0.00 N ATOM 337 CA HIS A 27 5.743 2.595 9.677 1.00 0.00 C ATOM 338 C HIS A 27 4.600 2.188 8.753 1.00 0.00 C ATOM 339 O HIS A 27 3.823 1.286 9.069 1.00 0.00 O ATOM 340 CB HIS A 27 5.402 3.907 10.383 1.00 0.00 C ATOM 341 CG HIS A 27 4.519 3.731 11.581 1.00 0.00 C ATOM 342 ND1 HIS A 27 4.448 4.652 12.605 1.00 0.00 N ATOM 343 CD2 HIS A 27 3.667 2.734 11.913 1.00 0.00 C ATOM 344 CE1 HIS A 27 3.591 4.227 13.516 1.00 0.00 C ATOM 345 NE2 HIS A 27 3.103 3.066 13.120 1.00 0.00 N ATOM 0 H HIS A 27 7.536 3.558 9.171 1.00 0.00 H new ATOM 0 HA HIS A 27 5.878 1.814 10.425 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.327 4.395 10.692 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.911 4.574 9.675 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.468 1.843 11.336 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.333 4.742 14.430 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.418 2.506 13.628 1.00 0.00 H new ATOM 353 N LEU A 28 4.502 2.859 7.611 1.00 0.00 N ATOM 354 CA LEU A 28 3.452 2.568 6.640 1.00 0.00 C ATOM 355 C LEU A 28 3.625 1.171 6.053 1.00 0.00 C ATOM 356 O LEU A 28 2.664 0.409 5.947 1.00 0.00 O ATOM 357 CB LEU A 28 3.464 3.609 5.519 1.00 0.00 C ATOM 358 CG LEU A 28 2.620 3.279 4.287 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.146 3.211 4.654 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.852 4.308 3.191 1.00 0.00 C ATOM 0 H LEU A 28 5.136 3.608 7.334 1.00 0.00 H new ATOM 0 HA LEU A 28 2.493 2.609 7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.118 4.558 5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.495 3.757 5.199 1.00 0.00 H new ATOM 0 HG LEU A 28 2.925 2.303 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.560 2.975 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.993 2.436 5.405 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.826 4.173 5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.244 4.057 2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.574 5.297 3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.905 4.308 2.909 1.00 0.00 H new ATOM 372 N ILE A 29 4.856 0.841 5.677 1.00 0.00 N ATOM 373 CA ILE A 29 5.155 -0.466 5.105 1.00 0.00 C ATOM 374 C ILE A 29 4.709 -1.589 6.036 1.00 0.00 C ATOM 375 O ILE A 29 3.878 -2.419 5.669 1.00 0.00 O ATOM 376 CB ILE A 29 6.659 -0.623 4.815 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.126 0.454 3.833 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.950 -2.011 4.265 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.437 0.384 2.488 1.00 0.00 C ATOM 0 H ILE A 29 5.662 1.461 5.758 1.00 0.00 H new ATOM 0 HA ILE A 29 4.603 -0.533 4.167 1.00 0.00 H new ATOM 0 HB ILE A 29 7.209 -0.501 5.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.950 1.436 4.272 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.202 0.359 3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.017 -2.107 4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.649 -2.762 4.995 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.393 -2.160 3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.817 1.176 1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.634 -0.584 2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.363 0.509 2.623 1.00 0.00 H new ATOM 391 N GLU A 30 5.266 -1.606 7.243 1.00 0.00 N ATOM 392 CA GLU A 30 4.924 -2.626 8.227 1.00 0.00 C ATOM 393 C GLU A 30 3.412 -2.720 8.411 1.00 0.00 C ATOM 394 O GLU A 30 2.842 -3.811 8.411 1.00 0.00 O ATOM 395 CB GLU A 30 5.594 -2.318 9.568 1.00 0.00 C ATOM 396 CG GLU A 30 7.070 -2.676 9.607 1.00 0.00 C ATOM 397 CD GLU A 30 7.349 -4.064 9.064 1.00 0.00 C ATOM 398 OE1 GLU A 30 6.508 -4.963 9.272 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.409 -4.250 8.430 1.00 0.00 O ATOM 0 H GLU A 30 5.955 -0.926 7.562 1.00 0.00 H new ATOM 0 HA GLU A 30 5.288 -3.585 7.859 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.480 -1.256 9.786 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.076 -2.863 10.357 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.633 -1.944 9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.428 -2.613 10.635 1.00 0.00 H new ATOM 406 N HIS A 31 2.769 -1.568 8.569 1.00 0.00 N ATOM 407 CA HIS A 31 1.323 -1.518 8.754 1.00 0.00 C ATOM 408 C HIS A 31 0.604 -2.226 7.609 1.00 0.00 C ATOM 409 O HIS A 31 -0.363 -2.957 7.826 1.00 0.00 O ATOM 410 CB HIS A 31 0.849 -0.068 8.851 1.00 0.00 C ATOM 411 CG HIS A 31 -0.581 0.123 8.447 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.644 -0.226 9.252 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.120 0.633 7.314 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.775 0.058 8.632 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.485 0.581 7.455 1.00 0.00 N ATOM 0 H HIS A 31 3.226 -0.656 8.573 1.00 0.00 H new ATOM 0 HA HIS A 31 1.083 -2.033 9.684 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.978 0.280 9.876 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.483 0.556 8.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.578 1.010 6.459 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.768 -0.109 9.022 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.165 0.895 6.763 1.00 0.00 H new ATOM 423 N LEU A 32 1.081 -2.002 6.389 1.00 0.00 N ATOM 424 CA LEU A 32 0.484 -2.617 5.209 1.00 0.00 C ATOM 425 C LEU A 32 0.563 -4.138 5.289 1.00 0.00 C ATOM 426 O LEU A 32 -0.375 -4.840 4.909 1.00 0.00 O ATOM 427 CB LEU A 32 1.186 -2.124 3.942 1.00 0.00 C ATOM 428 CG LEU A 32 0.682 -0.800 3.367 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.704 -0.212 2.407 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.656 -0.997 2.670 1.00 0.00 C ATOM 0 H LEU A 32 1.880 -1.399 6.192 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.566 -2.328 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.250 -2.022 4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.087 -2.891 3.174 1.00 0.00 H new ATOM 0 HG LEU A 32 0.541 -0.098 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.328 0.730 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.640 -0.034 2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.877 -0.910 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.000 -0.045 2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.541 -1.715 1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.387 -1.373 3.386 1.00 0.00 H new ATOM 442 N LYS A 33 1.686 -4.642 5.788 1.00 0.00 N ATOM 443 CA LYS A 33 1.888 -6.080 5.922 1.00 0.00 C ATOM 444 C LYS A 33 0.585 -6.779 6.296 1.00 0.00 C ATOM 445 O LYS A 33 0.103 -7.646 5.567 1.00 0.00 O ATOM 446 CB LYS A 33 2.956 -6.369 6.979 1.00 0.00 C ATOM 447 CG LYS A 33 4.322 -5.800 6.636 1.00 0.00 C ATOM 448 CD LYS A 33 5.163 -6.800 5.861 1.00 0.00 C ATOM 449 CE LYS A 33 4.591 -7.055 4.475 1.00 0.00 C ATOM 450 NZ LYS A 33 3.636 -8.197 4.470 1.00 0.00 N ATOM 0 H LYS A 33 2.472 -4.075 6.107 1.00 0.00 H new ATOM 0 HA LYS A 33 2.224 -6.466 4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.630 -5.958 7.934 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.043 -7.448 7.109 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.201 -4.891 6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.841 -5.519 7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.183 -6.427 5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.214 -7.739 6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.085 -6.157 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.404 -7.259 3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.077 -9.016 4.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.388 -8.446 5.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.775 -7.927 3.953 1.00 0.00 H new ATOM 464 N ARG A 34 0.018 -6.395 7.435 1.00 0.00 N ATOM 465 CA ARG A 34 -1.229 -6.986 7.905 1.00 0.00 C ATOM 466 C ARG A 34 -2.191 -7.221 6.744 1.00 0.00 C ATOM 467 O ARG A 34 -2.837 -8.266 6.661 1.00 0.00 O ATOM 468 CB ARG A 34 -1.886 -6.080 8.949 1.00 0.00 C ATOM 469 CG ARG A 34 -1.176 -6.086 10.293 1.00 0.00 C ATOM 470 CD ARG A 34 -2.057 -5.512 11.391 1.00 0.00 C ATOM 471 NE ARG A 34 -2.429 -4.124 11.126 1.00 0.00 N ATOM 472 CZ ARG A 34 -3.447 -3.510 11.718 1.00 0.00 C ATOM 473 NH1 ARG A 34 -4.191 -4.157 12.605 1.00 0.00 N ATOM 474 NH2 ARG A 34 -3.722 -2.246 11.424 1.00 0.00 N ATOM 0 H ARG A 34 0.402 -5.677 8.049 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.996 -7.948 8.362 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.914 -5.060 8.567 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.920 -6.395 9.092 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.890 -7.106 10.550 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.256 -5.506 10.222 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.959 -6.117 11.486 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.532 -5.571 12.345 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.876 -3.598 10.449 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.982 -5.129 12.834 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.972 -3.683 13.058 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.151 -1.745 10.743 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.504 -1.775 11.879 1.00 0.00 H new ATOM 488 N HIS A 35 -2.281 -6.242 5.849 1.00 0.00 N ATOM 489 CA HIS A 35 -3.163 -6.343 4.692 1.00 0.00 C ATOM 490 C HIS A 35 -2.620 -7.347 3.680 1.00 0.00 C ATOM 491 O HIS A 35 -3.356 -8.196 3.176 1.00 0.00 O ATOM 492 CB HIS A 35 -3.329 -4.974 4.030 1.00 0.00 C ATOM 493 CG HIS A 35 -3.478 -3.850 5.009 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.224 -3.951 6.164 1.00 0.00 N ATOM 495 CD2 HIS A 35 -2.969 -2.596 5.000 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.169 -2.808 6.823 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.414 -1.968 6.138 1.00 0.00 N ATOM 0 H HIS A 35 -1.754 -5.370 5.903 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.136 -6.692 5.038 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.465 -4.780 3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.204 -4.997 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.332 -2.169 4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.658 -2.596 7.762 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.197 -1.009 6.410 1.00 0.00 H new