USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 39:sc= -0.454 USER MOD Set 1.2: A 18 CYS SG : rot -39:sc= -0.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.82 K(o=-4.5,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.82 X(o=-4.5,f=-4.8) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.0954 K(o=-0.97,f=-2) USER MOD Set 2.2: A 25 ASN : amide:sc= -0.87 K(o=-0.97,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.032 (180deg=-0.279) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.639 X(o=-0.64,f=-1) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.087 -2.813 -1.377 1.00 0.00 N ATOM 160 CA LYS A 14 -1.755 -3.217 -0.943 1.00 0.00 C ATOM 161 C LYS A 14 -0.683 -2.366 -1.616 1.00 0.00 C ATOM 162 O LYS A 14 -0.614 -2.291 -2.843 1.00 0.00 O ATOM 163 CB LYS A 14 -1.521 -4.696 -1.260 1.00 0.00 C ATOM 164 CG LYS A 14 -0.059 -5.106 -1.202 1.00 0.00 C ATOM 165 CD LYS A 14 0.092 -6.595 -0.941 1.00 0.00 C ATOM 166 CE LYS A 14 1.529 -7.052 -1.141 1.00 0.00 C ATOM 167 NZ LYS A 14 1.941 -6.977 -2.570 1.00 0.00 N ATOM 0 HA LYS A 14 -1.689 -3.067 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.089 -5.304 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.911 -4.912 -2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.430 -4.849 -2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.446 -4.545 -0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.225 -6.821 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.565 -7.151 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.194 -6.433 -0.538 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.637 -8.077 -0.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.796 -7.551 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.174 -7.340 -3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.141 -5.988 -2.822 1.00 0.00 H new ATOM 181 N CYS A 15 0.154 -1.728 -0.805 1.00 0.00 N ATOM 182 CA CYS A 15 1.225 -0.884 -1.320 1.00 0.00 C ATOM 183 C CYS A 15 2.209 -1.700 -2.153 1.00 0.00 C ATOM 184 O CYS A 15 2.358 -2.904 -1.952 1.00 0.00 O ATOM 185 CB CYS A 15 1.962 -0.198 -0.168 1.00 0.00 C ATOM 186 SG CYS A 15 3.445 0.727 -0.680 1.00 0.00 S ATOM 0 H CYS A 15 0.111 -1.780 0.213 1.00 0.00 H new ATOM 0 HA CYS A 15 0.777 -0.124 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.276 0.485 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.252 -0.952 0.564 1.00 0.00 H new ATOM 0 HG CYS A 15 3.213 1.330 -1.808 1.00 0.00 H new ATOM 191 N ASN A 16 2.877 -1.035 -3.090 1.00 0.00 N ATOM 192 CA ASN A 16 3.847 -1.698 -3.954 1.00 0.00 C ATOM 193 C ASN A 16 5.273 -1.351 -3.538 1.00 0.00 C ATOM 194 O ASN A 16 6.188 -2.160 -3.691 1.00 0.00 O ATOM 195 CB ASN A 16 3.618 -1.299 -5.413 1.00 0.00 C ATOM 196 CG ASN A 16 2.539 -2.132 -6.078 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.656 -3.353 -6.178 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.481 -1.473 -6.536 1.00 0.00 N ATOM 0 H ASN A 16 2.764 -0.037 -3.270 1.00 0.00 H new ATOM 0 HA ASN A 16 3.710 -2.775 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.340 -0.246 -5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.550 -1.408 -5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.723 -1.980 -6.993 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.427 -0.460 -6.431 1.00 0.00 H new ATOM 205 N GLU A 17 5.453 -0.144 -3.011 1.00 0.00 N ATOM 206 CA GLU A 17 6.768 0.309 -2.573 1.00 0.00 C ATOM 207 C GLU A 17 7.377 -0.671 -1.573 1.00 0.00 C ATOM 208 O GLU A 17 8.465 -1.203 -1.792 1.00 0.00 O ATOM 209 CB GLU A 17 6.670 1.700 -1.944 1.00 0.00 C ATOM 210 CG GLU A 17 6.494 2.816 -2.960 1.00 0.00 C ATOM 211 CD GLU A 17 5.111 2.828 -3.581 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.138 2.501 -2.869 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.001 3.164 -4.778 1.00 0.00 O ATOM 0 H GLU A 17 4.706 0.537 -2.877 1.00 0.00 H new ATOM 0 HA GLU A 17 7.416 0.358 -3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.830 1.717 -1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.571 1.890 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.679 3.775 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.240 2.707 -3.747 1.00 0.00 H new ATOM 220 N CYS A 18 6.666 -0.904 -0.475 1.00 0.00 N ATOM 221 CA CYS A 18 7.134 -1.818 0.560 1.00 0.00 C ATOM 222 C CYS A 18 6.374 -3.140 0.502 1.00 0.00 C ATOM 223 O CYS A 18 6.973 -4.214 0.529 1.00 0.00 O ATOM 224 CB CYS A 18 6.972 -1.183 1.942 1.00 0.00 C ATOM 225 SG CYS A 18 5.258 -0.716 2.349 1.00 0.00 S ATOM 0 H CYS A 18 5.763 -0.472 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 18 8.190 -2.019 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.336 -1.881 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.602 -0.296 1.999 1.00 0.00 H new ATOM 0 HG CYS A 18 4.678 -0.229 1.292 1.00 0.00 H new ATOM 230 N GLY A 19 5.050 -3.052 0.422 1.00 0.00 N ATOM 231 CA GLY A 19 4.229 -4.247 0.362 1.00 0.00 C ATOM 232 C GLY A 19 3.261 -4.345 1.524 1.00 0.00 C ATOM 233 O GLY A 19 2.957 -5.439 1.999 1.00 0.00 O ATOM 0 H GLY A 19 4.531 -2.174 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.670 -4.253 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -5.126 0.355 1.00 0.00 H new ATOM 237 N LYS A 20 2.775 -3.197 1.985 1.00 0.00 N ATOM 238 CA LYS A 20 1.835 -3.156 3.099 1.00 0.00 C ATOM 239 C LYS A 20 0.402 -3.341 2.610 1.00 0.00 C ATOM 240 O LYS A 20 0.107 -3.140 1.432 1.00 0.00 O ATOM 241 CB LYS A 20 1.961 -1.829 3.851 1.00 0.00 C ATOM 242 CG LYS A 20 1.580 -1.923 5.318 1.00 0.00 C ATOM 243 CD LYS A 20 2.139 -0.756 6.115 1.00 0.00 C ATOM 244 CE LYS A 20 1.451 -0.623 7.465 1.00 0.00 C ATOM 245 NZ LYS A 20 2.122 -1.441 8.513 1.00 0.00 N ATOM 0 H LYS A 20 3.017 -2.282 1.604 1.00 0.00 H new ATOM 0 HA LYS A 20 2.077 -3.975 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.988 -1.473 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.328 -1.085 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.494 -1.942 5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.953 -2.860 5.732 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.210 -0.895 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.013 0.167 5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.447 0.424 7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.410 -0.933 7.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.623 -1.323 9.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.104 -2.443 8.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.108 -1.129 8.618 1.00 0.00 H new ATOM 259 N VAL A 21 -0.485 -3.724 3.522 1.00 0.00 N ATOM 260 CA VAL A 21 -1.888 -3.933 3.184 1.00 0.00 C ATOM 261 C VAL A 21 -2.796 -3.048 4.030 1.00 0.00 C ATOM 262 O VAL A 21 -2.487 -2.746 5.183 1.00 0.00 O ATOM 263 CB VAL A 21 -2.299 -5.405 3.378 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.790 -5.580 3.137 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.492 -6.309 2.459 1.00 0.00 C ATOM 0 H VAL A 21 -0.257 -3.896 4.501 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.003 -3.666 2.133 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.087 -5.690 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.061 -6.626 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.347 -4.962 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.032 -5.277 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.795 -7.345 2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.670 -6.026 1.422 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.431 -6.205 2.686 1.00 0.00 H new ATOM 275 N PHE A 22 -3.918 -2.634 3.451 1.00 0.00 N ATOM 276 CA PHE A 22 -4.871 -1.782 4.151 1.00 0.00 C ATOM 277 C PHE A 22 -6.306 -2.185 3.821 1.00 0.00 C ATOM 278 O PHE A 22 -6.548 -2.966 2.900 1.00 0.00 O ATOM 279 CB PHE A 22 -4.644 -0.315 3.781 1.00 0.00 C ATOM 280 CG PHE A 22 -3.273 0.187 4.134 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.021 0.733 5.383 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.237 0.113 3.218 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.760 1.195 5.711 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.974 0.573 3.540 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.736 1.116 4.788 1.00 0.00 C ATOM 0 H PHE A 22 -4.189 -2.875 2.498 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.714 -1.908 5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.803 -0.190 2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.389 0.299 4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.819 0.798 6.108 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.418 -0.309 2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.576 1.617 6.688 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.174 0.508 2.817 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.249 1.478 5.041 1.00 0.00 H new ATOM 295 N THR A 23 -7.255 -1.648 4.582 1.00 0.00 N ATOM 296 CA THR A 23 -8.665 -1.952 4.373 1.00 0.00 C ATOM 297 C THR A 23 -9.350 -0.854 3.568 1.00 0.00 C ATOM 298 O THR A 23 -10.202 -1.131 2.724 1.00 0.00 O ATOM 299 CB THR A 23 -9.405 -2.131 5.711 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.708 -3.072 6.535 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.831 -2.609 5.481 1.00 0.00 C ATOM 0 H THR A 23 -7.072 -1.000 5.349 1.00 0.00 H new ATOM 0 HA THR A 23 -8.708 -2.888 3.815 1.00 0.00 H new ATOM 0 HB THR A 23 -9.439 -1.165 6.214 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.184 -3.179 7.385 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.334 -2.728 6.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.368 -1.876 4.879 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.814 -3.566 4.959 1.00 0.00 H new ATOM 309 N GLN A 24 -8.974 0.392 3.835 1.00 0.00 N ATOM 310 CA GLN A 24 -9.553 1.532 3.135 1.00 0.00 C ATOM 311 C GLN A 24 -8.529 2.180 2.209 1.00 0.00 C ATOM 312 O GLN A 24 -7.328 1.948 2.336 1.00 0.00 O ATOM 313 CB GLN A 24 -10.076 2.562 4.138 1.00 0.00 C ATOM 314 CG GLN A 24 -10.974 3.618 3.513 1.00 0.00 C ATOM 315 CD GLN A 24 -12.107 3.017 2.705 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.651 1.970 3.060 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.470 3.677 1.612 1.00 0.00 N ATOM 0 H GLN A 24 -8.271 0.638 4.531 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.385 1.170 2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.629 2.045 4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.229 3.054 4.616 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.389 4.249 4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.376 4.263 2.869 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.992 4.541 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.227 3.320 1.029 1.00 0.00 H new ATOM 326 N ASN A 25 -9.014 2.994 1.277 1.00 0.00 N ATOM 327 CA ASN A 25 -8.140 3.676 0.328 1.00 0.00 C ATOM 328 C ASN A 25 -7.280 4.719 1.034 1.00 0.00 C ATOM 329 O ASN A 25 -6.069 4.785 0.823 1.00 0.00 O ATOM 330 CB ASN A 25 -8.969 4.342 -0.772 1.00 0.00 C ATOM 331 CG ASN A 25 -10.255 4.946 -0.242 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.329 5.360 0.915 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.276 5.000 -1.089 1.00 0.00 N ATOM 0 H ASN A 25 -10.006 3.198 1.158 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.482 2.932 -0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.375 5.121 -1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.206 3.606 -1.540 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.167 5.397 -0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.170 4.645 -2.039 1.00 0.00 H new ATOM 340 N SER A 26 -7.914 5.532 1.874 1.00 0.00 N ATOM 341 CA SER A 26 -7.207 6.574 2.609 1.00 0.00 C ATOM 342 C SER A 26 -6.034 5.988 3.390 1.00 0.00 C ATOM 343 O SER A 26 -4.879 6.351 3.163 1.00 0.00 O ATOM 344 CB SER A 26 -8.163 7.291 3.564 1.00 0.00 C ATOM 345 OG SER A 26 -9.141 8.026 2.850 1.00 0.00 O ATOM 0 H SER A 26 -8.916 5.489 2.062 1.00 0.00 H new ATOM 0 HA SER A 26 -6.818 7.293 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.652 6.562 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.599 7.963 4.211 1.00 0.00 H new ATOM 0 HG SER A 26 -9.741 8.473 3.483 1.00 0.00 H new ATOM 351 N HIS A 27 -6.339 5.079 4.311 1.00 0.00 N ATOM 352 CA HIS A 27 -5.311 4.442 5.125 1.00 0.00 C ATOM 353 C HIS A 27 -4.098 4.072 4.278 1.00 0.00 C ATOM 354 O HIS A 27 -2.960 4.123 4.748 1.00 0.00 O ATOM 355 CB HIS A 27 -5.872 3.192 5.806 1.00 0.00 C ATOM 356 CG HIS A 27 -7.162 3.432 6.529 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.052 2.424 6.834 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.709 4.573 7.008 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.091 2.935 7.469 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.908 4.237 7.588 1.00 0.00 N ATOM 0 H HIS A 27 -7.289 4.768 4.512 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.995 5.153 5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.025 2.417 5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.134 2.811 6.512 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.282 5.563 6.946 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.945 2.382 7.830 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.552 4.888 8.038 1.00 0.00 H new ATOM 368 N LEU A 28 -4.347 3.700 3.027 1.00 0.00 N ATOM 369 CA LEU A 28 -3.274 3.321 2.114 1.00 0.00 C ATOM 370 C LEU A 28 -2.579 4.556 1.549 1.00 0.00 C ATOM 371 O LEU A 28 -1.386 4.764 1.769 1.00 0.00 O ATOM 372 CB LEU A 28 -3.828 2.466 0.973 1.00 0.00 C ATOM 373 CG LEU A 28 -3.027 2.485 -0.330 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.648 1.880 -0.117 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.775 1.742 -1.427 1.00 0.00 C ATOM 0 H LEU A 28 -5.282 3.653 2.622 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.542 2.739 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.897 1.435 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.843 2.798 0.757 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.902 3.522 -0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.092 1.902 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.111 2.455 0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.751 0.848 0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.190 1.766 -2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.932 0.707 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.739 2.220 -1.598 1.00 0.00 H new ATOM 387 N ALA A 29 -3.334 5.373 0.821 1.00 0.00 N ATOM 388 CA ALA A 29 -2.791 6.589 0.228 1.00 0.00 C ATOM 389 C ALA A 29 -1.921 7.345 1.227 1.00 0.00 C ATOM 390 O ALA A 29 -0.801 7.744 0.910 1.00 0.00 O ATOM 391 CB ALA A 29 -3.918 7.479 -0.274 1.00 0.00 C ATOM 0 H ALA A 29 -4.323 5.215 0.628 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.164 6.304 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.499 8.384 -0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.497 6.944 -1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.567 7.748 0.559 1.00 0.00 H new ATOM 397 N ARG A 30 -2.445 7.540 2.432 1.00 0.00 N ATOM 398 CA ARG A 30 -1.717 8.251 3.476 1.00 0.00 C ATOM 399 C ARG A 30 -0.390 7.561 3.779 1.00 0.00 C ATOM 400 O ARG A 30 0.628 8.219 3.998 1.00 0.00 O ATOM 401 CB ARG A 30 -2.561 8.337 4.749 1.00 0.00 C ATOM 402 CG ARG A 30 -2.717 7.006 5.467 1.00 0.00 C ATOM 403 CD ARG A 30 -3.351 7.184 6.838 1.00 0.00 C ATOM 404 NE ARG A 30 -3.419 5.927 7.577 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.364 5.346 8.138 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.167 5.908 8.045 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.506 4.202 8.795 1.00 0.00 N ATOM 0 H ARG A 30 -3.371 7.216 2.710 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.510 9.259 3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.105 9.056 5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.549 8.721 4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.331 6.336 4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.741 6.533 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.776 7.911 7.412 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.355 7.591 6.723 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.326 5.470 7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.055 6.788 7.542 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.358 5.460 8.476 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.426 3.768 8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.695 3.757 9.225 1.00 0.00 H new ATOM 421 N HIS A 31 -0.408 6.232 3.790 1.00 0.00 N ATOM 422 CA HIS A 31 0.793 5.453 4.066 1.00 0.00 C ATOM 423 C HIS A 31 1.856 5.696 2.998 1.00 0.00 C ATOM 424 O HIS A 31 3.018 5.951 3.312 1.00 0.00 O ATOM 425 CB HIS A 31 0.456 3.964 4.137 1.00 0.00 C ATOM 426 CG HIS A 31 1.605 3.072 3.781 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.593 2.723 4.677 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.920 2.455 2.618 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.467 1.931 4.080 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.081 1.753 2.830 1.00 0.00 N ATOM 0 H HIS A 31 -1.242 5.672 3.611 1.00 0.00 H new ATOM 0 HA HIS A 31 1.191 5.774 5.029 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.119 3.724 5.145 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.377 3.756 3.465 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.362 2.505 1.695 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.347 1.503 4.537 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.566 1.186 2.135 1.00 0.00 H new ATOM 438 N ARG A 32 1.448 5.615 1.736 1.00 0.00 N ATOM 439 CA ARG A 32 2.365 5.823 0.622 1.00 0.00 C ATOM 440 C ARG A 32 3.231 7.058 0.855 1.00 0.00 C ATOM 441 O ARG A 32 4.305 7.195 0.271 1.00 0.00 O ATOM 442 CB ARG A 32 1.586 5.973 -0.686 1.00 0.00 C ATOM 443 CG ARG A 32 1.176 4.647 -1.306 1.00 0.00 C ATOM 444 CD ARG A 32 0.484 4.849 -2.645 1.00 0.00 C ATOM 445 NE ARG A 32 1.356 5.500 -3.619 1.00 0.00 N ATOM 446 CZ ARG A 32 1.496 6.818 -3.714 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.825 7.620 -2.899 1.00 0.00 N ATOM 448 NH2 ARG A 32 2.309 7.336 -4.626 1.00 0.00 N ATOM 0 H ARG A 32 0.489 5.407 1.459 1.00 0.00 H new ATOM 0 HA ARG A 32 3.016 4.951 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.693 6.569 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.196 6.526 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.057 4.019 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.509 4.117 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.161 3.884 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.413 5.451 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 32 1.886 4.911 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.199 7.226 -2.197 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.935 8.631 -2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.827 6.722 -5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.416 8.348 -4.698 1.00 0.00 H new ATOM 462 N GLY A 33 2.755 7.956 1.713 1.00 0.00 N ATOM 463 CA GLY A 33 3.498 9.167 2.007 1.00 0.00 C ATOM 464 C GLY A 33 4.883 8.880 2.550 1.00 0.00 C ATOM 465 O GLY A 33 5.845 9.570 2.211 1.00 0.00 O ATOM 0 H GLY A 33 1.868 7.866 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.584 9.766 1.100 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.943 9.763 2.732 1.00 0.00 H new ATOM 469 N ILE A 34 4.986 7.861 3.397 1.00 0.00 N ATOM 470 CA ILE A 34 6.264 7.486 3.988 1.00 0.00 C ATOM 471 C ILE A 34 7.318 7.247 2.913 1.00 0.00 C ATOM 472 O ILE A 34 8.519 7.323 3.177 1.00 0.00 O ATOM 473 CB ILE A 34 6.134 6.218 4.853 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.972 4.983 3.965 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.957 6.348 5.809 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.066 3.677 4.724 1.00 0.00 C ATOM 0 H ILE A 34 4.200 7.281 3.689 1.00 0.00 H new ATOM 0 HA ILE A 34 6.575 8.318 4.620 1.00 0.00 H new ATOM 0 HB ILE A 34 7.044 6.102 5.441 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.007 5.032 3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.738 5.000 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.878 5.444 6.414 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.111 7.208 6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.038 6.485 5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.942 2.844 4.032 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.041 3.606 5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.283 3.639 5.481 1.00 0.00 H new ATOM 488 N HIS A 35 6.862 6.960 1.698 1.00 0.00 N ATOM 489 CA HIS A 35 7.766 6.712 0.580 1.00 0.00 C ATOM 490 C HIS A 35 8.072 8.006 -0.168 1.00 0.00 C ATOM 491 O HIS A 35 9.217 8.268 -0.537 1.00 0.00 O ATOM 492 CB HIS A 35 7.159 5.687 -0.377 1.00 0.00 C ATOM 493 CG HIS A 35 6.851 4.372 0.270 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.812 3.587 0.873 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.682 3.704 0.407 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.246 2.494 1.352 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.954 2.540 1.082 1.00 0.00 N ATOM 0 H HIS A 35 5.872 6.893 1.462 1.00 0.00 H new ATOM 0 HA HIS A 35 8.699 6.315 0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.243 6.097 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.848 5.522 -1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.715 4.027 0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.754 1.698 1.876 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.270 1.827 1.334 1.00 0.00 H new