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 -131:sc= -0.0888 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= -0.937 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.27 K(o=-5.3,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3! K(o=-5.3!,f=-9.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.183 F(o=-0.73,f=-0.18) USER MOD Single : A 25 HIS : no HD1:sc= -0.285 X(o=-0.29,f=-0.013) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 27 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.727 9.708 4.661 1.00 0.00 N ATOM 138 CA TYR A 13 2.273 8.333 4.491 1.00 0.00 C ATOM 139 C TYR A 13 0.797 8.198 4.850 1.00 0.00 C ATOM 140 O TYR A 13 0.379 8.555 5.951 1.00 0.00 O ATOM 141 CB TYR A 13 3.108 7.388 5.356 1.00 0.00 C ATOM 142 CG TYR A 13 4.569 7.771 5.435 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.480 7.311 4.492 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.039 8.592 6.453 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.815 7.657 4.560 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.372 8.945 6.528 1.00 0.00 C ATOM 147 CZ TYR A 13 7.256 8.475 5.580 1.00 0.00 C ATOM 148 OH TYR A 13 8.586 8.823 5.652 1.00 0.00 O ATOM 0 HA TYR A 13 2.399 8.063 3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.692 7.367 6.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.027 6.377 4.957 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.138 6.672 3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.350 8.960 7.198 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.510 7.290 3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.720 9.586 7.325 1.00 0.00 H new ATOM 0 HH TYR A 13 8.731 9.404 6.428 1.00 0.00 H new ATOM 158 N GLY A 14 0.011 7.680 3.912 1.00 0.00 N ATOM 159 CA GLY A 14 -1.411 7.506 4.147 1.00 0.00 C ATOM 160 C GLY A 14 -1.948 6.227 3.535 1.00 0.00 C ATOM 161 O GLY A 14 -2.031 6.102 2.313 1.00 0.00 O ATOM 0 H GLY A 14 0.333 7.377 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.600 7.499 5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.951 8.358 3.734 1.00 0.00 H new ATOM 165 N CYS A 15 -2.311 5.273 4.386 1.00 0.00 N ATOM 166 CA CYS A 15 -2.840 3.996 3.923 1.00 0.00 C ATOM 167 C CYS A 15 -4.281 4.146 3.443 1.00 0.00 C ATOM 168 O CYS A 15 -5.009 5.028 3.897 1.00 0.00 O ATOM 169 CB CYS A 15 -2.771 2.955 5.042 1.00 0.00 C ATOM 170 SG CYS A 15 -3.605 1.384 4.650 1.00 0.00 S ATOM 0 H CYS A 15 -2.248 5.360 5.400 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.229 3.661 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.725 2.751 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.217 3.376 5.943 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.389 1.052 5.633 1.00 0.00 H new ATOM 175 N ASN A 16 -4.685 3.278 2.521 1.00 0.00 N ATOM 176 CA ASN A 16 -6.039 3.314 1.979 1.00 0.00 C ATOM 177 C ASN A 16 -6.802 2.043 2.337 1.00 0.00 C ATOM 178 O ASN A 16 -7.988 2.091 2.664 1.00 0.00 O ATOM 179 CB ASN A 16 -5.997 3.486 0.459 1.00 0.00 C ATOM 180 CG ASN A 16 -5.263 4.745 0.040 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.918 5.583 0.873 1.00 0.00 O ATOM 182 ND2 ASN A 16 -5.020 4.883 -1.259 1.00 0.00 N ATOM 0 H ASN A 16 -4.095 2.542 2.134 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.558 4.165 2.420 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.511 2.619 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.015 3.516 0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.529 5.709 -1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.324 4.163 -1.914 1.00 0.00 H new ATOM 189 N GLU A 17 -6.114 0.908 2.273 1.00 0.00 N ATOM 190 CA GLU A 17 -6.728 -0.376 2.591 1.00 0.00 C ATOM 191 C GLU A 17 -7.670 -0.248 3.785 1.00 0.00 C ATOM 192 O GLU A 17 -8.838 -0.630 3.712 1.00 0.00 O ATOM 193 CB GLU A 17 -5.652 -1.423 2.886 1.00 0.00 C ATOM 194 CG GLU A 17 -5.041 -2.037 1.638 1.00 0.00 C ATOM 195 CD GLU A 17 -5.949 -3.065 0.990 1.00 0.00 C ATOM 196 OE1 GLU A 17 -7.184 -2.925 1.111 1.00 0.00 O ATOM 197 OE2 GLU A 17 -5.425 -4.008 0.362 1.00 0.00 O ATOM 0 H GLU A 17 -5.132 0.851 2.004 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.308 -0.696 1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.861 -0.962 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.086 -2.216 3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.821 -1.248 0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.092 -2.507 1.896 1.00 0.00 H new ATOM 204 N CYS A 18 -7.152 0.291 4.884 1.00 0.00 N ATOM 205 CA CYS A 18 -7.944 0.469 6.094 1.00 0.00 C ATOM 206 C CYS A 18 -8.174 1.950 6.381 1.00 0.00 C ATOM 207 O CYS A 18 -9.285 2.365 6.709 1.00 0.00 O ATOM 208 CB CYS A 18 -7.248 -0.190 7.286 1.00 0.00 C ATOM 209 SG CYS A 18 -5.732 0.663 7.826 1.00 0.00 S ATOM 0 H CYS A 18 -6.187 0.612 4.961 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.912 -0.008 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.946 -0.233 8.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.000 -1.219 7.025 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.694 0.061 7.326 1.00 0.00 H new ATOM 214 N GLY A 19 -7.115 2.744 6.254 1.00 0.00 N ATOM 215 CA GLY A 19 -7.221 4.169 6.503 1.00 0.00 C ATOM 216 C GLY A 19 -6.415 4.609 7.708 1.00 0.00 C ATOM 217 O GLY A 19 -6.924 5.310 8.584 1.00 0.00 O ATOM 0 H GLY A 19 -6.185 2.425 5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.880 4.715 5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.268 4.431 6.655 1.00 0.00 H new ATOM 221 N LYS A 20 -5.153 4.197 7.757 1.00 0.00 N ATOM 222 CA LYS A 20 -4.273 4.552 8.864 1.00 0.00 C ATOM 223 C LYS A 20 -2.976 5.170 8.351 1.00 0.00 C ATOM 224 O LYS A 20 -2.182 4.506 7.686 1.00 0.00 O ATOM 225 CB LYS A 20 -3.962 3.317 9.711 1.00 0.00 C ATOM 226 CG LYS A 20 -5.055 2.971 10.708 1.00 0.00 C ATOM 227 CD LYS A 20 -4.914 1.548 11.220 1.00 0.00 C ATOM 228 CE LYS A 20 -6.193 1.065 11.885 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.983 -0.202 12.638 1.00 0.00 N ATOM 0 H LYS A 20 -4.716 3.616 7.042 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.786 5.289 9.482 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.802 2.465 9.050 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.029 3.482 10.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.016 3.666 11.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.030 3.094 10.237 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.661 0.886 10.392 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.091 1.497 11.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.562 1.834 12.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.962 0.914 11.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.878 -0.498 13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.655 -0.943 11.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.268 -0.051 13.378 1.00 0.00 H new ATOM 243 N ASN A 21 -2.767 6.444 8.667 1.00 0.00 N ATOM 244 CA ASN A 21 -1.565 7.151 8.239 1.00 0.00 C ATOM 245 C ASN A 21 -0.411 6.894 9.203 1.00 0.00 C ATOM 246 O ASN A 21 -0.574 6.216 10.218 1.00 0.00 O ATOM 247 CB ASN A 21 -1.839 8.653 8.142 1.00 0.00 C ATOM 248 CG ASN A 21 -2.637 9.172 9.323 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.959 9.127 9.210 1.00 0.00 O flip ATOM 250 ND2 ASN A 21 -2.070 9.610 10.325 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.414 7.008 9.218 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.283 6.776 7.255 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.892 9.189 8.083 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.382 8.862 7.220 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.051 9.626 10.369 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.619 9.957 11.111 1.00 0.00 H new ATOM 257 N PHE A 22 0.756 7.441 8.879 1.00 0.00 N ATOM 258 CA PHE A 22 1.938 7.271 9.716 1.00 0.00 C ATOM 259 C PHE A 22 2.922 8.418 9.506 1.00 0.00 C ATOM 260 O PHE A 22 2.697 9.301 8.679 1.00 0.00 O ATOM 261 CB PHE A 22 2.620 5.937 9.407 1.00 0.00 C ATOM 262 CG PHE A 22 1.708 4.752 9.543 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.414 4.226 10.791 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.143 4.163 8.423 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.575 3.135 10.919 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.303 3.072 8.545 1.00 0.00 C ATOM 267 CZ PHE A 22 0.018 2.558 9.795 1.00 0.00 C ATOM 0 H PHE A 22 0.908 8.005 8.043 1.00 0.00 H new ATOM 0 HA PHE A 22 1.618 7.275 10.758 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.015 5.967 8.392 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.471 5.809 10.076 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.846 4.674 11.674 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.362 4.561 7.443 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.355 2.734 11.897 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.130 2.622 7.664 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.639 1.707 9.893 1.00 0.00 H new ATOM 277 N GLY A 23 4.016 8.399 10.262 1.00 0.00 N ATOM 278 CA GLY A 23 5.018 9.442 10.145 1.00 0.00 C ATOM 279 C GLY A 23 6.361 8.907 9.692 1.00 0.00 C ATOM 280 O GLY A 23 7.329 9.659 9.574 1.00 0.00 O ATOM 0 H GLY A 23 4.226 7.679 10.954 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.673 10.195 9.437 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.135 9.939 11.108 1.00 0.00 H new ATOM 284 N ARG A 24 6.422 7.604 9.437 1.00 0.00 N ATOM 285 CA ARG A 24 7.659 6.969 8.997 1.00 0.00 C ATOM 286 C ARG A 24 7.421 6.124 7.749 1.00 0.00 C ATOM 287 O ARG A 24 6.295 5.706 7.474 1.00 0.00 O ATOM 288 CB ARG A 24 8.235 6.097 10.114 1.00 0.00 C ATOM 289 CG ARG A 24 9.156 6.850 11.060 1.00 0.00 C ATOM 290 CD ARG A 24 10.485 7.180 10.398 1.00 0.00 C ATOM 291 NE ARG A 24 10.432 8.440 9.662 1.00 0.00 N ATOM 292 CZ ARG A 24 10.496 9.634 10.243 1.00 0.00 C ATOM 293 NH1 ARG A 24 10.616 9.728 11.560 1.00 0.00 N ATOM 294 NH2 ARG A 24 10.441 10.735 9.505 1.00 0.00 N ATOM 0 H ARG A 24 5.630 6.968 9.527 1.00 0.00 H new ATOM 0 HA ARG A 24 8.375 7.754 8.753 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.414 5.665 10.686 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.784 5.267 9.669 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.672 7.771 11.385 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.332 6.250 11.953 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.264 7.237 11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.761 6.374 9.718 1.00 0.00 H new ATOM 0 HE ARG A 24 10.341 8.402 8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.659 8.883 12.130 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.665 10.645 12.003 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.350 10.666 8.491 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.490 11.651 9.951 1.00 0.00 H new ATOM 308 N HIS A 25 8.488 5.876 6.995 1.00 0.00 N ATOM 309 CA HIS A 25 8.395 5.081 5.776 1.00 0.00 C ATOM 310 C HIS A 25 8.191 3.605 6.104 1.00 0.00 C ATOM 311 O HIS A 25 7.246 2.978 5.626 1.00 0.00 O ATOM 312 CB HIS A 25 9.656 5.258 4.930 1.00 0.00 C ATOM 313 CG HIS A 25 9.821 4.208 3.875 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.388 4.371 2.576 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.378 2.975 3.931 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.669 3.285 1.880 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.271 2.422 2.679 1.00 0.00 N ATOM 0 H HIS A 25 9.427 6.214 7.207 1.00 0.00 H new ATOM 0 HA HIS A 25 7.533 5.431 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.630 6.238 4.454 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.528 5.244 5.584 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.824 2.513 4.799 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.445 3.129 0.835 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.602 1.496 2.410 1.00 0.00 H new ATOM 325 N SER A 26 9.083 3.057 6.923 1.00 0.00 N ATOM 326 CA SER A 26 9.004 1.654 7.311 1.00 0.00 C ATOM 327 C SER A 26 7.670 1.353 7.989 1.00 0.00 C ATOM 328 O SER A 26 7.048 0.322 7.731 1.00 0.00 O ATOM 329 CB SER A 26 10.158 1.296 8.250 1.00 0.00 C ATOM 330 OG SER A 26 10.065 2.013 9.468 1.00 0.00 O ATOM 0 H SER A 26 9.869 3.564 7.331 1.00 0.00 H new ATOM 0 HA SER A 26 9.079 1.048 6.408 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.147 0.225 8.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.108 1.519 7.765 1.00 0.00 H new ATOM 0 HG SER A 26 10.813 1.765 10.051 1.00 0.00 H new ATOM 336 N HIS A 27 7.237 2.261 8.858 1.00 0.00 N ATOM 337 CA HIS A 27 5.977 2.094 9.573 1.00 0.00 C ATOM 338 C HIS A 27 4.843 1.762 8.607 1.00 0.00 C ATOM 339 O HIS A 27 4.066 0.835 8.840 1.00 0.00 O ATOM 340 CB HIS A 27 5.639 3.362 10.358 1.00 0.00 C ATOM 341 CG HIS A 27 6.253 3.402 11.723 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.588 3.669 11.941 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.705 3.210 12.946 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.836 3.637 13.238 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.710 3.361 13.870 1.00 0.00 N ATOM 0 H HIS A 27 7.740 3.119 9.084 1.00 0.00 H new ATOM 0 HA HIS A 27 6.091 1.264 10.270 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.975 4.231 9.792 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.556 3.443 10.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.671 2.981 13.156 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.796 3.808 13.702 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.604 3.274 14.881 1.00 0.00 H new ATOM 353 N LEU A 28 4.754 2.526 7.523 1.00 0.00 N ATOM 354 CA LEU A 28 3.715 2.314 6.522 1.00 0.00 C ATOM 355 C LEU A 28 3.847 0.935 5.883 1.00 0.00 C ATOM 356 O LEU A 28 2.873 0.188 5.789 1.00 0.00 O ATOM 357 CB LEU A 28 3.789 3.397 5.444 1.00 0.00 C ATOM 358 CG LEU A 28 3.064 3.090 4.133 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.558 3.187 4.321 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.528 4.034 3.034 1.00 0.00 C ATOM 0 H LEU A 28 5.389 3.297 7.316 1.00 0.00 H new ATOM 0 HA LEU A 28 2.748 2.372 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.379 4.319 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.839 3.587 5.220 1.00 0.00 H new ATOM 0 HG LEU A 28 3.307 2.070 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.059 2.965 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.239 2.470 5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.296 4.195 4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.002 3.801 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.314 5.063 3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.601 3.915 2.881 1.00 0.00 H new ATOM 372 N ILE A 29 5.058 0.604 5.448 1.00 0.00 N ATOM 373 CA ILE A 29 5.318 -0.686 4.822 1.00 0.00 C ATOM 374 C ILE A 29 4.908 -1.835 5.738 1.00 0.00 C ATOM 375 O ILE A 29 4.105 -2.687 5.359 1.00 0.00 O ATOM 376 CB ILE A 29 6.805 -0.844 4.454 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.246 0.289 3.526 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.048 -2.196 3.800 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.511 0.309 2.204 1.00 0.00 C ATOM 0 H ILE A 29 5.874 1.211 5.518 1.00 0.00 H new ATOM 0 HA ILE A 29 4.721 -0.720 3.911 1.00 0.00 H new ATOM 0 HB ILE A 29 7.398 -0.792 5.367 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.093 1.242 4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.315 0.197 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.103 -2.293 3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.767 -2.990 4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.448 -2.275 2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.875 1.138 1.598 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.684 -0.629 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.443 0.432 2.383 1.00 0.00 H new ATOM 391 N GLU A 30 5.463 -1.849 6.945 1.00 0.00 N ATOM 392 CA GLU A 30 5.154 -2.892 7.916 1.00 0.00 C ATOM 393 C GLU A 30 3.648 -3.002 8.135 1.00 0.00 C ATOM 394 O GLU A 30 3.100 -4.102 8.220 1.00 0.00 O ATOM 395 CB GLU A 30 5.854 -2.607 9.246 1.00 0.00 C ATOM 396 CG GLU A 30 6.078 -3.847 10.094 1.00 0.00 C ATOM 397 CD GLU A 30 4.847 -4.728 10.176 1.00 0.00 C ATOM 398 OE1 GLU A 30 3.833 -4.280 10.751 1.00 0.00 O ATOM 399 OE2 GLU A 30 4.898 -5.866 9.665 1.00 0.00 O ATOM 0 H GLU A 30 6.129 -1.150 7.274 1.00 0.00 H new ATOM 0 HA GLU A 30 5.517 -3.840 7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.816 -2.135 9.047 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.259 -1.891 9.814 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.905 -4.423 9.678 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.373 -3.547 11.099 1.00 0.00 H new ATOM 406 N HIS A 31 2.983 -1.854 8.225 1.00 0.00 N ATOM 407 CA HIS A 31 1.540 -1.821 8.434 1.00 0.00 C ATOM 408 C HIS A 31 0.809 -2.514 7.289 1.00 0.00 C ATOM 409 O HIS A 31 0.092 -3.493 7.498 1.00 0.00 O ATOM 410 CB HIS A 31 1.056 -0.376 8.564 1.00 0.00 C ATOM 411 CG HIS A 31 -0.413 -0.213 8.323 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.368 -0.497 9.277 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.090 0.209 7.230 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.568 -0.258 8.780 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.427 0.172 7.539 1.00 0.00 N ATOM 0 H HIS A 31 3.420 -0.935 8.156 1.00 0.00 H new ATOM 0 HA HIS A 31 1.319 -2.355 9.358 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.295 -0.010 9.562 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.603 0.247 7.857 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.177 -0.838 10.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.659 0.518 6.289 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.505 -0.391 9.300 1.00 0.00 H new ATOM 423 N LEU A 32 0.994 -2.000 6.078 1.00 0.00 N ATOM 424 CA LEU A 32 0.352 -2.569 4.898 1.00 0.00 C ATOM 425 C LEU A 32 0.321 -4.092 4.977 1.00 0.00 C ATOM 426 O LEU A 32 -0.712 -4.716 4.732 1.00 0.00 O ATOM 427 CB LEU A 32 1.085 -2.127 3.631 1.00 0.00 C ATOM 428 CG LEU A 32 0.856 -0.680 3.193 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.951 -0.232 2.237 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.514 -0.527 2.548 1.00 0.00 C ATOM 0 H LEU A 32 1.584 -1.190 5.887 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.675 -2.204 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.154 -2.274 3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.786 -2.784 2.814 1.00 0.00 H new ATOM 0 HG LEU A 32 0.891 -0.044 4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.771 0.800 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.919 -0.302 2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.949 -0.873 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.659 0.509 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.579 -1.175 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.287 -0.806 3.265 1.00 0.00 H new ATOM 442 N LYS A 33 1.459 -4.685 5.321 1.00 0.00 N ATOM 443 CA LYS A 33 1.563 -6.135 5.436 1.00 0.00 C ATOM 444 C LYS A 33 0.317 -6.719 6.095 1.00 0.00 C ATOM 445 O LYS A 33 -0.258 -7.691 5.604 1.00 0.00 O ATOM 446 CB LYS A 33 2.806 -6.515 6.244 1.00 0.00 C ATOM 447 CG LYS A 33 4.105 -6.026 5.627 1.00 0.00 C ATOM 448 CD LYS A 33 5.257 -6.969 5.932 1.00 0.00 C ATOM 449 CE LYS A 33 6.597 -6.345 5.574 1.00 0.00 C ATOM 450 NZ LYS A 33 7.739 -7.180 6.039 1.00 0.00 N ATOM 0 H LYS A 33 2.323 -4.183 5.525 1.00 0.00 H new ATOM 0 HA LYS A 33 1.649 -6.549 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.714 -6.105 7.250 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.847 -7.600 6.344 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.984 -5.935 4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.338 -5.031 6.007 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.246 -7.228 6.991 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.126 -7.897 5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.659 -6.213 4.494 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.667 -5.353 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.634 -6.721 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.694 -7.285 7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.687 -8.118 5.593 1.00 0.00 H new ATOM 464 N ARG A 34 -0.095 -6.119 7.207 1.00 0.00 N ATOM 465 CA ARG A 34 -1.273 -6.581 7.932 1.00 0.00 C ATOM 466 C ARG A 34 -2.388 -6.972 6.965 1.00 0.00 C ATOM 467 O ARG A 34 -2.950 -8.064 7.059 1.00 0.00 O ATOM 468 CB ARG A 34 -1.769 -5.493 8.886 1.00 0.00 C ATOM 469 CG ARG A 34 -1.033 -5.466 10.215 1.00 0.00 C ATOM 470 CD ARG A 34 -1.620 -6.466 11.198 1.00 0.00 C ATOM 471 NE ARG A 34 -0.672 -6.822 12.250 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.884 -7.791 13.133 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.005 -8.497 13.092 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.028 -8.056 14.061 1.00 0.00 N ATOM 0 H ARG A 34 0.369 -5.313 7.625 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.992 -7.461 8.510 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.664 -4.522 8.402 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.833 -5.642 9.072 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.021 -5.690 10.053 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.084 -4.464 10.640 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.520 -6.046 11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.922 -7.366 10.662 1.00 0.00 H new ATOM 0 HE ARG A 34 0.201 -6.298 12.310 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.708 -8.297 12.381 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.165 -9.241 13.772 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.892 -7.515 14.096 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.136 -8.800 14.739 1.00 0.00 H new ATOM 488 N HIS A 35 -2.703 -6.073 6.038 1.00 0.00 N ATOM 489 CA HIS A 35 -3.750 -6.324 5.055 1.00 0.00 C ATOM 490 C HIS A 35 -3.392 -7.516 4.172 1.00 0.00 C ATOM 491 O HIS A 35 -4.164 -8.467 4.052 1.00 0.00 O ATOM 492 CB HIS A 35 -3.975 -5.084 4.190 1.00 0.00 C ATOM 493 CG HIS A 35 -4.073 -3.814 4.978 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.746 -3.724 6.178 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.578 -2.579 4.732 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.662 -2.487 6.636 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.958 -1.772 5.777 1.00 0.00 N ATOM 0 H HIS A 35 -2.248 -5.165 5.947 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.670 -6.555 5.592 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.157 -4.996 3.475 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.890 -5.215 3.612 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.993 -2.283 3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.095 -2.123 7.556 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.733 -0.782 5.874 1.00 0.00 H new