USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 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 -117:sc= -1.11 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.97! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.67 K(o=-5.5,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.757 K(o=-5.5,f=-9.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.583 USER MOD Single : A 16 ASN : amide:sc= -0.235 K(o=-0.23,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.43! C(o=-1.4!,f=-6.2!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.75) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0564 (180deg=-0.34) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.326 9.381 4.270 1.00 0.00 N ATOM 138 CA TYR A 13 2.183 7.931 4.322 1.00 0.00 C ATOM 139 C TYR A 13 0.785 7.537 4.789 1.00 0.00 C ATOM 140 O TYR A 13 0.531 7.408 5.986 1.00 0.00 O ATOM 141 CB TYR A 13 3.233 7.327 5.256 1.00 0.00 C ATOM 142 CG TYR A 13 4.629 7.860 5.024 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.316 7.575 3.850 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.260 8.648 5.978 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.591 8.060 3.634 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.535 9.138 5.769 1.00 0.00 C ATOM 147 CZ TYR A 13 7.196 8.841 4.596 1.00 0.00 C ATOM 148 OH TYR A 13 8.467 9.327 4.385 1.00 0.00 O ATOM 0 HA TYR A 13 2.334 7.541 3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.945 7.524 6.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.241 6.245 5.128 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.845 6.964 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.746 8.882 6.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.111 7.829 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.011 9.750 6.520 1.00 0.00 H new ATOM 0 HH TYR A 13 8.746 9.859 5.159 1.00 0.00 H new ATOM 158 N GLY A 14 -0.120 7.348 3.833 1.00 0.00 N ATOM 159 CA GLY A 14 -1.482 6.972 4.164 1.00 0.00 C ATOM 160 C GLY A 14 -1.864 5.620 3.594 1.00 0.00 C ATOM 161 O GLY A 14 -1.292 5.173 2.600 1.00 0.00 O ATOM 0 H GLY A 14 0.066 7.449 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.597 6.952 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.167 7.730 3.785 1.00 0.00 H new ATOM 165 N CYS A 15 -2.834 4.967 4.225 1.00 0.00 N ATOM 166 CA CYS A 15 -3.292 3.657 3.776 1.00 0.00 C ATOM 167 C CYS A 15 -4.786 3.681 3.464 1.00 0.00 C ATOM 168 O CYS A 15 -5.606 3.253 4.275 1.00 0.00 O ATOM 169 CB CYS A 15 -2.999 2.599 4.841 1.00 0.00 C ATOM 170 SG CYS A 15 -3.521 0.915 4.379 1.00 0.00 S ATOM 0 H CYS A 15 -3.318 5.323 5.049 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.752 3.404 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.929 2.593 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.500 2.882 5.767 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.432 0.500 5.209 1.00 0.00 H new ATOM 175 N ASN A 16 -5.130 4.184 2.283 1.00 0.00 N ATOM 176 CA ASN A 16 -6.525 4.263 1.864 1.00 0.00 C ATOM 177 C ASN A 16 -7.211 2.907 1.996 1.00 0.00 C ATOM 178 O ASN A 16 -8.390 2.828 2.341 1.00 0.00 O ATOM 179 CB ASN A 16 -6.617 4.755 0.418 1.00 0.00 C ATOM 180 CG ASN A 16 -6.095 6.170 0.254 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.102 6.552 0.873 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.765 6.954 -0.582 1.00 0.00 N ATOM 0 H ASN A 16 -4.463 4.543 1.600 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.035 4.972 2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.050 4.084 -0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.655 4.713 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.462 7.916 -0.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.583 6.594 -1.074 1.00 0.00 H new ATOM 189 N GLU A 17 -6.464 1.843 1.720 1.00 0.00 N ATOM 190 CA GLU A 17 -7.001 0.490 1.808 1.00 0.00 C ATOM 191 C GLU A 17 -7.945 0.356 3.000 1.00 0.00 C ATOM 192 O GLU A 17 -9.131 0.068 2.837 1.00 0.00 O ATOM 193 CB GLU A 17 -5.864 -0.527 1.927 1.00 0.00 C ATOM 194 CG GLU A 17 -5.093 -0.732 0.633 1.00 0.00 C ATOM 195 CD GLU A 17 -5.743 -1.756 -0.277 1.00 0.00 C ATOM 196 OE1 GLU A 17 -5.643 -2.964 0.021 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.352 -1.347 -1.289 1.00 0.00 O ATOM 0 H GLU A 17 -5.486 1.891 1.434 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.564 0.290 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.173 -0.198 2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.275 -1.483 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.015 0.219 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.077 -1.051 0.866 1.00 0.00 H new ATOM 204 N CYS A 18 -7.409 0.566 4.197 1.00 0.00 N ATOM 205 CA CYS A 18 -8.201 0.468 5.418 1.00 0.00 C ATOM 206 C CYS A 18 -8.476 1.852 6.000 1.00 0.00 C ATOM 207 O CYS A 18 -9.596 2.153 6.410 1.00 0.00 O ATOM 208 CB CYS A 18 -7.479 -0.398 6.451 1.00 0.00 C ATOM 209 SG CYS A 18 -6.102 0.444 7.295 1.00 0.00 S ATOM 0 H CYS A 18 -6.429 0.805 4.348 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.154 0.003 5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.200 -0.731 7.198 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.097 -1.291 5.957 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.693 -0.285 8.291 1.00 0.00 H new ATOM 214 N GLY A 19 -7.445 2.690 6.032 1.00 0.00 N ATOM 215 CA GLY A 19 -7.595 4.031 6.566 1.00 0.00 C ATOM 216 C GLY A 19 -6.707 4.280 7.769 1.00 0.00 C ATOM 217 O GLY A 19 -7.196 4.454 8.885 1.00 0.00 O ATOM 0 H GLY A 19 -6.508 2.464 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.359 4.757 5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.636 4.192 6.847 1.00 0.00 H new ATOM 221 N LYS A 20 -5.398 4.295 7.543 1.00 0.00 N ATOM 222 CA LYS A 20 -4.438 4.524 8.616 1.00 0.00 C ATOM 223 C LYS A 20 -3.147 5.127 8.073 1.00 0.00 C ATOM 224 O LYS A 20 -2.475 4.527 7.236 1.00 0.00 O ATOM 225 CB LYS A 20 -4.134 3.212 9.343 1.00 0.00 C ATOM 226 CG LYS A 20 -5.059 2.938 10.517 1.00 0.00 C ATOM 227 CD LYS A 20 -4.849 1.541 11.077 1.00 0.00 C ATOM 228 CE LYS A 20 -5.588 1.352 12.394 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.615 -0.076 12.814 1.00 0.00 N ATOM 0 H LYS A 20 -4.977 4.151 6.625 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.879 5.230 9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.207 2.388 8.633 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.104 3.234 9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.883 3.675 11.300 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.095 3.052 10.199 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.196 0.802 10.355 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.784 1.364 11.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.108 1.950 13.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.609 1.721 12.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.127 -0.163 13.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.096 -0.643 12.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.641 -0.421 12.934 1.00 0.00 H new ATOM 243 N ASN A 21 -2.807 6.318 8.556 1.00 0.00 N ATOM 244 CA ASN A 21 -1.596 7.002 8.119 1.00 0.00 C ATOM 245 C ASN A 21 -0.474 6.827 9.138 1.00 0.00 C ATOM 246 O ASN A 21 -0.669 6.226 10.194 1.00 0.00 O ATOM 247 CB ASN A 21 -1.876 8.491 7.903 1.00 0.00 C ATOM 248 CG ASN A 21 -1.885 9.272 9.203 1.00 0.00 C ATOM 249 OD1 ASN A 21 -0.879 9.335 9.910 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.025 9.872 9.525 1.00 0.00 N ATOM 0 H ASN A 21 -3.353 6.829 9.250 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.278 6.558 7.176 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.120 8.907 7.237 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.838 8.608 7.405 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.091 10.412 10.388 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.834 9.793 8.909 1.00 0.00 H new ATOM 257 N PHE A 22 0.701 7.356 8.813 1.00 0.00 N ATOM 258 CA PHE A 22 1.855 7.258 9.699 1.00 0.00 C ATOM 259 C PHE A 22 2.832 8.402 9.449 1.00 0.00 C ATOM 260 O PHE A 22 2.682 9.164 8.494 1.00 0.00 O ATOM 261 CB PHE A 22 2.563 5.915 9.502 1.00 0.00 C ATOM 262 CG PHE A 22 1.679 4.728 9.759 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.439 4.294 11.053 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.088 4.047 8.707 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.627 3.201 11.292 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.275 2.954 8.940 1.00 0.00 C ATOM 267 CZ PHE A 22 0.043 2.531 10.234 1.00 0.00 C ATOM 0 H PHE A 22 0.879 7.857 7.943 1.00 0.00 H new ATOM 0 HA PHE A 22 1.499 7.326 10.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.944 5.860 8.482 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.425 5.867 10.167 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.891 4.815 11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.265 4.374 7.693 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.449 2.871 12.305 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.178 2.431 8.111 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.594 1.678 10.419 1.00 0.00 H new ATOM 277 N GLY A 23 3.835 8.517 10.315 1.00 0.00 N ATOM 278 CA GLY A 23 4.822 9.571 10.171 1.00 0.00 C ATOM 279 C GLY A 23 6.086 9.093 9.486 1.00 0.00 C ATOM 280 O GLY A 23 6.712 9.838 8.733 1.00 0.00 O ATOM 0 H GLY A 23 3.981 7.899 11.113 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.391 10.392 9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.073 9.966 11.155 1.00 0.00 H new ATOM 284 N ARG A 24 6.464 7.846 9.749 1.00 0.00 N ATOM 285 CA ARG A 24 7.663 7.269 9.154 1.00 0.00 C ATOM 286 C ARG A 24 7.320 6.477 7.896 1.00 0.00 C ATOM 287 O ARG A 24 6.265 5.847 7.815 1.00 0.00 O ATOM 288 CB ARG A 24 8.374 6.364 10.162 1.00 0.00 C ATOM 289 CG ARG A 24 8.965 7.114 11.344 1.00 0.00 C ATOM 290 CD ARG A 24 10.382 7.583 11.054 1.00 0.00 C ATOM 291 NE ARG A 24 10.794 8.664 11.945 1.00 0.00 N ATOM 292 CZ ARG A 24 11.979 9.262 11.877 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.863 8.886 10.963 1.00 0.00 N ATOM 294 NH2 ARG A 24 12.281 10.238 12.723 1.00 0.00 N ATOM 0 H ARG A 24 5.957 7.216 10.370 1.00 0.00 H new ATOM 0 HA ARG A 24 8.329 8.086 8.877 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.668 5.620 10.531 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.170 5.822 9.652 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.338 7.973 11.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.967 6.468 12.222 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.070 6.744 11.159 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.447 7.921 10.020 1.00 0.00 H new ATOM 0 HE ARG A 24 10.136 8.977 12.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.634 8.136 10.310 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.772 9.346 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.603 10.531 13.427 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.191 10.696 12.670 1.00 0.00 H new ATOM 308 N HIS A 25 8.217 6.514 6.916 1.00 0.00 N ATOM 309 CA HIS A 25 8.009 5.800 5.662 1.00 0.00 C ATOM 310 C HIS A 25 7.928 4.295 5.900 1.00 0.00 C ATOM 311 O HIS A 25 6.999 3.633 5.438 1.00 0.00 O ATOM 312 CB HIS A 25 9.139 6.111 4.679 1.00 0.00 C ATOM 313 CG HIS A 25 9.142 5.228 3.470 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.036 4.193 3.295 1.00 0.00 N ATOM 315 CD2 HIS A 25 8.351 5.229 2.371 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.796 3.596 2.141 1.00 0.00 C ATOM 317 NE2 HIS A 25 8.778 4.206 1.561 1.00 0.00 N ATOM 0 H HIS A 25 9.095 7.031 6.966 1.00 0.00 H new ATOM 0 HA HIS A 25 7.063 6.135 5.236 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.056 7.150 4.360 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.095 6.011 5.194 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.536 5.908 2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.339 2.753 1.740 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.375 3.957 0.658 1.00 0.00 H new ATOM 325 N SER A 26 8.906 3.761 6.625 1.00 0.00 N ATOM 326 CA SER A 26 8.947 2.334 6.921 1.00 0.00 C ATOM 327 C SER A 26 7.689 1.898 7.666 1.00 0.00 C ATOM 328 O SER A 26 6.953 1.025 7.206 1.00 0.00 O ATOM 329 CB SER A 26 10.188 2.000 7.752 1.00 0.00 C ATOM 330 OG SER A 26 11.373 2.371 7.070 1.00 0.00 O ATOM 0 H SER A 26 9.681 4.296 7.018 1.00 0.00 H new ATOM 0 HA SER A 26 8.995 1.792 5.976 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.138 2.518 8.710 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.208 0.932 7.968 1.00 0.00 H new ATOM 0 HG SER A 26 12.151 2.149 7.622 1.00 0.00 H new ATOM 336 N HIS A 27 7.450 2.512 8.820 1.00 0.00 N ATOM 337 CA HIS A 27 6.281 2.188 9.630 1.00 0.00 C ATOM 338 C HIS A 27 5.070 1.902 8.747 1.00 0.00 C ATOM 339 O HIS A 27 4.304 0.973 9.007 1.00 0.00 O ATOM 340 CB HIS A 27 5.966 3.335 10.591 1.00 0.00 C ATOM 341 CG HIS A 27 6.664 3.220 11.911 1.00 0.00 C ATOM 342 ND1 HIS A 27 6.998 4.312 12.684 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.090 2.132 12.595 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.600 3.901 13.786 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.668 2.582 13.757 1.00 0.00 N ATOM 0 H HIS A 27 8.050 3.236 9.215 1.00 0.00 H new ATOM 0 HA HIS A 27 6.507 1.292 10.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.246 4.278 10.122 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.890 3.371 10.760 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.993 1.102 12.285 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.973 4.536 14.576 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.082 1.994 14.480 1.00 0.00 H new ATOM 353 N LEU A 28 4.902 2.706 7.703 1.00 0.00 N ATOM 354 CA LEU A 28 3.784 2.540 6.781 1.00 0.00 C ATOM 355 C LEU A 28 3.855 1.188 6.078 1.00 0.00 C ATOM 356 O LEU A 28 2.858 0.471 5.989 1.00 0.00 O ATOM 357 CB LEU A 28 3.778 3.667 5.747 1.00 0.00 C ATOM 358 CG LEU A 28 2.952 3.415 4.485 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.471 3.337 4.823 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.209 4.504 3.454 1.00 0.00 C ATOM 0 H LEU A 28 5.526 3.480 7.474 1.00 0.00 H new ATOM 0 HA LEU A 28 2.860 2.581 7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.405 4.572 6.227 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.808 3.866 5.450 1.00 0.00 H new ATOM 0 HG LEU A 28 3.257 2.459 4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.899 3.157 3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.301 2.521 5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.151 4.277 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.613 4.309 2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.932 5.472 3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.266 4.512 3.189 1.00 0.00 H new ATOM 372 N ILE A 29 5.039 0.847 5.581 1.00 0.00 N ATOM 373 CA ILE A 29 5.240 -0.420 4.889 1.00 0.00 C ATOM 374 C ILE A 29 4.827 -1.597 5.765 1.00 0.00 C ATOM 375 O ILE A 29 4.259 -2.575 5.281 1.00 0.00 O ATOM 376 CB ILE A 29 6.709 -0.602 4.463 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.164 0.580 3.604 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.883 -1.911 3.707 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.480 0.646 2.256 1.00 0.00 C ATOM 0 H ILE A 29 5.873 1.430 5.645 1.00 0.00 H new ATOM 0 HA ILE A 29 4.612 -0.396 3.998 1.00 0.00 H new ATOM 0 HB ILE A 29 7.330 -0.637 5.358 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.973 1.507 4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.242 0.515 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.926 -2.025 3.413 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.594 -2.743 4.349 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.254 -1.904 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.851 1.508 1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.692 -0.265 1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.404 0.742 2.398 1.00 0.00 H new ATOM 391 N GLU A 30 5.116 -1.495 7.059 1.00 0.00 N ATOM 392 CA GLU A 30 4.773 -2.551 8.004 1.00 0.00 C ATOM 393 C GLU A 30 3.260 -2.668 8.164 1.00 0.00 C ATOM 394 O GLU A 30 2.695 -3.758 8.059 1.00 0.00 O ATOM 395 CB GLU A 30 5.421 -2.281 9.363 1.00 0.00 C ATOM 396 CG GLU A 30 4.946 -3.217 10.461 1.00 0.00 C ATOM 397 CD GLU A 30 5.873 -3.227 11.661 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.103 -3.154 11.462 1.00 0.00 O ATOM 399 OE2 GLU A 30 5.367 -3.308 12.800 1.00 0.00 O ATOM 0 H GLU A 30 5.587 -0.692 7.476 1.00 0.00 H new ATOM 0 HA GLU A 30 5.153 -3.493 7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.503 -2.370 9.264 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.211 -1.253 9.658 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.947 -2.919 10.781 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.864 -4.228 10.061 1.00 0.00 H new ATOM 406 N HIS A 31 2.608 -1.538 8.419 1.00 0.00 N ATOM 407 CA HIS A 31 1.161 -1.513 8.594 1.00 0.00 C ATOM 408 C HIS A 31 0.461 -2.218 7.436 1.00 0.00 C ATOM 409 O HIS A 31 -0.711 -2.583 7.535 1.00 0.00 O ATOM 410 CB HIS A 31 0.664 -0.071 8.704 1.00 0.00 C ATOM 411 CG HIS A 31 -0.799 0.082 8.421 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.781 -0.305 9.307 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.444 0.585 7.342 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.968 -0.048 8.785 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.791 0.493 7.594 1.00 0.00 N ATOM 0 H HIS A 31 3.059 -0.628 8.509 1.00 0.00 H new ATOM 0 HA HIS A 31 0.922 -2.043 9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.872 0.301 9.707 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.227 0.553 8.010 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.985 0.984 6.450 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.921 -0.247 9.253 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.534 0.794 6.963 1.00 0.00 H new ATOM 423 N LEU A 32 1.187 -2.405 6.339 1.00 0.00 N ATOM 424 CA LEU A 32 0.636 -3.066 5.161 1.00 0.00 C ATOM 425 C LEU A 32 0.764 -4.581 5.276 1.00 0.00 C ATOM 426 O LEU A 32 -0.127 -5.324 4.864 1.00 0.00 O ATOM 427 CB LEU A 32 1.347 -2.577 3.898 1.00 0.00 C ATOM 428 CG LEU A 32 0.968 -1.177 3.413 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.014 -0.645 2.447 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.406 -1.194 2.759 1.00 0.00 C ATOM 0 H LEU A 32 2.158 -2.108 6.241 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.422 -2.814 5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.422 -2.598 4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.145 -3.285 3.094 1.00 0.00 H new ATOM 0 HG LEU A 32 0.930 -0.512 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.727 0.352 2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.981 -0.595 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.086 -1.310 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.660 -0.190 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.395 -1.873 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.149 -1.531 3.482 1.00 0.00 H new ATOM 442 N LYS A 33 1.878 -5.034 5.842 1.00 0.00 N ATOM 443 CA LYS A 33 2.124 -6.461 6.016 1.00 0.00 C ATOM 444 C LYS A 33 0.870 -7.171 6.517 1.00 0.00 C ATOM 445 O LYS A 33 0.393 -8.121 5.896 1.00 0.00 O ATOM 446 CB LYS A 33 3.277 -6.685 6.996 1.00 0.00 C ATOM 447 CG LYS A 33 4.634 -6.795 6.324 1.00 0.00 C ATOM 448 CD LYS A 33 5.339 -5.450 6.268 1.00 0.00 C ATOM 449 CE LYS A 33 6.342 -5.394 5.125 1.00 0.00 C ATOM 450 NZ LYS A 33 5.669 -5.403 3.796 1.00 0.00 N ATOM 0 H LYS A 33 2.626 -4.433 6.188 1.00 0.00 H new ATOM 0 HA LYS A 33 2.394 -6.879 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.300 -5.862 7.710 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.088 -7.595 7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.253 -7.509 6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.510 -7.184 5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.602 -4.656 6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.851 -5.267 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.949 -4.494 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.020 -6.245 5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.301 -4.984 3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.445 -6.382 3.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.791 -4.849 3.848 1.00 0.00 H new ATOM 464 N ARG A 34 0.342 -6.704 7.643 1.00 0.00 N ATOM 465 CA ARG A 34 -0.857 -7.295 8.228 1.00 0.00 C ATOM 466 C ARG A 34 -1.922 -7.531 7.161 1.00 0.00 C ATOM 467 O ARG A 34 -2.455 -8.634 7.035 1.00 0.00 O ATOM 468 CB ARG A 34 -1.413 -6.389 9.327 1.00 0.00 C ATOM 469 CG ARG A 34 -0.645 -6.476 10.636 1.00 0.00 C ATOM 470 CD ARG A 34 -1.490 -6.007 11.810 1.00 0.00 C ATOM 471 NE ARG A 34 -2.515 -6.982 12.171 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.246 -8.167 12.708 1.00 0.00 C ATOM 473 NH1 ARG A 34 -0.990 -8.521 12.946 1.00 0.00 N ATOM 474 NH2 ARG A 34 -3.233 -9.001 13.010 1.00 0.00 N ATOM 0 H ARG A 34 0.725 -5.918 8.169 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.583 -8.256 8.663 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.400 -5.357 8.976 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.455 -6.651 9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.326 -7.505 10.804 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.258 -5.869 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.846 -5.823 12.670 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.965 -5.058 11.559 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.491 -6.740 12.002 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.228 -7.883 12.717 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.786 -9.431 13.358 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.200 -8.733 12.830 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.024 -9.910 13.422 1.00 0.00 H new ATOM 488 N HIS A 35 -2.227 -6.488 6.395 1.00 0.00 N ATOM 489 CA HIS A 35 -3.228 -6.583 5.339 1.00 0.00 C ATOM 490 C HIS A 35 -2.951 -7.778 4.432 1.00 0.00 C ATOM 491 O HIS A 35 -3.744 -8.717 4.365 1.00 0.00 O ATOM 492 CB HIS A 35 -3.252 -5.296 4.513 1.00 0.00 C ATOM 493 CG HIS A 35 -3.557 -4.072 5.321 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.469 -4.060 6.355 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.063 -2.814 5.242 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.524 -2.847 6.876 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.680 -2.072 6.219 1.00 0.00 N ATOM 0 H HIS A 35 -1.796 -5.568 6.486 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.202 -6.724 5.808 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.285 -5.168 4.026 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.996 -5.395 3.723 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.322 -2.460 4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.152 -2.541 7.699 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.514 -1.083 6.407 1.00 0.00 H new