USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 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 140:sc= -1.13 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.473 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.94 K(o=-5.9,f=-9.4) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -2.39 F(o=-6.9,f=-5.9) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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 24 GLN : amide:sc= -0.0344 K(o=-0.034,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.94 F(o=-3.8!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.092 -2.967 -1.386 1.00 0.00 N ATOM 160 CA LYS A 14 -1.733 -3.316 -0.988 1.00 0.00 C ATOM 161 C LYS A 14 -0.720 -2.369 -1.624 1.00 0.00 C ATOM 162 O LYS A 14 -0.806 -2.060 -2.813 1.00 0.00 O ATOM 163 CB LYS A 14 -1.418 -4.760 -1.385 1.00 0.00 C ATOM 164 CG LYS A 14 0.068 -5.076 -1.399 1.00 0.00 C ATOM 165 CD LYS A 14 0.318 -6.573 -1.467 1.00 0.00 C ATOM 166 CE LYS A 14 1.736 -6.881 -1.921 1.00 0.00 C ATOM 167 NZ LYS A 14 1.958 -8.344 -2.095 1.00 0.00 N ATOM 0 HA LYS A 14 -1.662 -3.221 0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.918 -5.436 -0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.832 -4.955 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.537 -4.589 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.536 -4.668 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.144 -7.017 -0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.393 -7.031 -2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.935 -6.369 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.444 -6.491 -1.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.936 -8.512 -2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.793 -8.830 -1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.300 -8.712 -2.811 1.00 0.00 H new ATOM 181 N CYS A 15 0.240 -1.914 -0.826 1.00 0.00 N ATOM 182 CA CYS A 15 1.271 -1.004 -1.311 1.00 0.00 C ATOM 183 C CYS A 15 2.301 -1.749 -2.156 1.00 0.00 C ATOM 184 O CYS A 15 2.506 -2.950 -1.986 1.00 0.00 O ATOM 185 CB CYS A 15 1.963 -0.312 -0.136 1.00 0.00 C ATOM 186 SG CYS A 15 3.398 0.705 -0.612 1.00 0.00 S ATOM 0 H CYS A 15 0.326 -2.161 0.160 1.00 0.00 H new ATOM 0 HA CYS A 15 0.791 -0.251 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.238 0.319 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.288 -1.069 0.577 1.00 0.00 H new ATOM 0 HG CYS A 15 3.401 1.803 0.084 1.00 0.00 H new ATOM 191 N ASN A 16 2.946 -1.027 -3.066 1.00 0.00 N ATOM 192 CA ASN A 16 3.954 -1.619 -3.937 1.00 0.00 C ATOM 193 C ASN A 16 5.359 -1.228 -3.487 1.00 0.00 C ATOM 194 O ASN A 16 6.314 -1.979 -3.679 1.00 0.00 O ATOM 195 CB ASN A 16 3.729 -1.179 -5.385 1.00 0.00 C ATOM 196 CG ASN A 16 2.737 -2.067 -6.111 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.534 -2.008 -5.858 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.239 -2.895 -7.019 1.00 0.00 N ATOM 0 H ASN A 16 2.789 -0.031 -3.219 1.00 0.00 H new ATOM 0 HA ASN A 16 3.860 -2.703 -3.875 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.369 -0.150 -5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.680 -1.190 -5.917 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.620 -3.516 -7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.243 -2.910 -7.196 1.00 0.00 H new ATOM 205 N GLU A 17 5.475 -0.046 -2.889 1.00 0.00 N ATOM 206 CA GLU A 17 6.763 0.444 -2.412 1.00 0.00 C ATOM 207 C GLU A 17 7.373 -0.522 -1.401 1.00 0.00 C ATOM 208 O GLU A 17 8.523 -0.941 -1.541 1.00 0.00 O ATOM 209 CB GLU A 17 6.604 1.828 -1.779 1.00 0.00 C ATOM 210 CG GLU A 17 6.552 2.959 -2.793 1.00 0.00 C ATOM 211 CD GLU A 17 5.201 3.072 -3.473 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.218 3.415 -2.784 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.128 2.817 -4.693 1.00 0.00 O ATOM 0 H GLU A 17 4.694 0.589 -2.724 1.00 0.00 H new ATOM 0 HA GLU A 17 7.434 0.518 -3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.691 1.843 -1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.434 2.003 -1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.783 3.900 -2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.322 2.801 -3.548 1.00 0.00 H new ATOM 220 N CYS A 18 6.595 -0.872 -0.382 1.00 0.00 N ATOM 221 CA CYS A 18 7.057 -1.787 0.654 1.00 0.00 C ATOM 222 C CYS A 18 6.343 -3.132 0.550 1.00 0.00 C ATOM 223 O CYS A 18 6.974 -4.187 0.595 1.00 0.00 O ATOM 224 CB CYS A 18 6.827 -1.181 2.040 1.00 0.00 C ATOM 225 SG CYS A 18 5.084 -0.794 2.401 1.00 0.00 S ATOM 0 H CYS A 18 5.641 -0.535 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 18 8.125 -1.950 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.198 -1.875 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.417 -0.269 2.128 1.00 0.00 H new ATOM 0 HG CYS A 18 4.527 -0.277 1.346 1.00 0.00 H new ATOM 230 N GLY A 19 5.022 -3.084 0.410 1.00 0.00 N ATOM 231 CA GLY A 19 4.243 -4.304 0.302 1.00 0.00 C ATOM 232 C GLY A 19 3.248 -4.460 1.434 1.00 0.00 C ATOM 233 O GLY A 19 2.893 -5.577 1.811 1.00 0.00 O ATOM 0 H GLY A 19 4.477 -2.223 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.710 -4.308 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.916 -5.161 0.294 1.00 0.00 H new ATOM 237 N LYS A 20 2.797 -3.336 1.982 1.00 0.00 N ATOM 238 CA LYS A 20 1.836 -3.351 3.079 1.00 0.00 C ATOM 239 C LYS A 20 0.418 -3.557 2.558 1.00 0.00 C ATOM 240 O LYS A 20 0.179 -3.532 1.351 1.00 0.00 O ATOM 241 CB LYS A 20 1.916 -2.044 3.871 1.00 0.00 C ATOM 242 CG LYS A 20 1.558 -2.199 5.339 1.00 0.00 C ATOM 243 CD LYS A 20 2.105 -1.051 6.171 1.00 0.00 C ATOM 244 CE LYS A 20 1.376 -0.929 7.500 1.00 0.00 C ATOM 245 NZ LYS A 20 2.024 -1.744 8.565 1.00 0.00 N ATOM 0 H LYS A 20 3.082 -2.403 1.684 1.00 0.00 H new ATOM 0 HA LYS A 20 2.086 -4.183 3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.926 -1.643 3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.247 -1.313 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.474 -2.244 5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.955 -3.142 5.714 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.169 -1.206 6.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.008 -0.119 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.353 0.117 7.807 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.341 -1.249 7.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.497 -1.634 9.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.024 -2.745 8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.004 -1.423 8.700 1.00 0.00 H new ATOM 259 N VAL A 21 -0.522 -3.759 3.477 1.00 0.00 N ATOM 260 CA VAL A 21 -1.917 -3.966 3.110 1.00 0.00 C ATOM 261 C VAL A 21 -2.845 -3.124 3.978 1.00 0.00 C ATOM 262 O VAL A 21 -2.538 -2.835 5.135 1.00 0.00 O ATOM 263 CB VAL A 21 -2.317 -5.448 3.238 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.789 -5.636 2.901 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.443 -6.315 2.345 1.00 0.00 C ATOM 0 H VAL A 21 -0.342 -3.784 4.481 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.019 -3.658 2.069 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.163 -5.759 4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.053 -6.689 2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.397 -5.046 3.586 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.973 -5.308 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.740 -7.359 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.563 -6.005 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.399 -6.204 2.639 1.00 0.00 H new ATOM 275 N PHE A 22 -3.982 -2.732 3.413 1.00 0.00 N ATOM 276 CA PHE A 22 -4.955 -1.922 4.135 1.00 0.00 C ATOM 277 C PHE A 22 -6.377 -2.261 3.698 1.00 0.00 C ATOM 278 O PHE A 22 -6.585 -3.059 2.783 1.00 0.00 O ATOM 279 CB PHE A 22 -4.681 -0.434 3.907 1.00 0.00 C ATOM 280 CG PHE A 22 -3.241 -0.054 4.098 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.322 -0.233 3.076 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.806 0.484 5.298 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.996 0.115 3.249 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.481 0.835 5.477 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.575 0.651 4.451 1.00 0.00 C ATOM 0 H PHE A 22 -4.252 -2.963 2.457 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.858 -2.144 5.198 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.988 -0.167 2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.296 0.150 4.592 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.646 -0.649 2.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.510 0.631 6.103 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.289 -0.032 2.446 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.155 1.253 6.418 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.461 0.926 4.588 1.00 0.00 H new ATOM 295 N THR A 23 -7.356 -1.651 4.360 1.00 0.00 N ATOM 296 CA THR A 23 -8.758 -1.889 4.042 1.00 0.00 C ATOM 297 C THR A 23 -9.407 -0.642 3.452 1.00 0.00 C ATOM 298 O THR A 23 -10.340 -0.736 2.655 1.00 0.00 O ATOM 299 CB THR A 23 -9.550 -2.324 5.289 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.953 -3.490 5.867 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.001 -2.615 4.934 1.00 0.00 C ATOM 0 H THR A 23 -7.203 -0.988 5.120 1.00 0.00 H new ATOM 0 HA THR A 23 -8.783 -2.692 3.305 1.00 0.00 H new ATOM 0 HB THR A 23 -9.525 -1.508 6.011 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.462 -3.759 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.541 -2.920 5.830 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.462 -1.717 4.521 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.041 -3.416 4.196 1.00 0.00 H new ATOM 309 N GLN A 24 -8.906 0.524 3.847 1.00 0.00 N ATOM 310 CA GLN A 24 -9.439 1.789 3.356 1.00 0.00 C ATOM 311 C GLN A 24 -8.470 2.443 2.376 1.00 0.00 C ATOM 312 O GLN A 24 -7.260 2.241 2.457 1.00 0.00 O ATOM 313 CB GLN A 24 -9.719 2.736 4.524 1.00 0.00 C ATOM 314 CG GLN A 24 -10.257 2.035 5.760 1.00 0.00 C ATOM 315 CD GLN A 24 -11.684 1.553 5.584 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.263 1.673 4.504 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.259 1.004 6.648 1.00 0.00 N ATOM 0 H GLN A 24 -8.132 0.619 4.505 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.373 1.583 2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.799 3.260 4.785 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.436 3.492 4.204 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.617 1.185 5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.210 2.717 6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.742 0.925 7.523 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.218 0.662 6.590 1.00 0.00 H new ATOM 326 N ASN A 25 -9.013 3.228 1.450 1.00 0.00 N ATOM 327 CA ASN A 25 -8.196 3.912 0.454 1.00 0.00 C ATOM 328 C ASN A 25 -7.327 4.983 1.105 1.00 0.00 C ATOM 329 O ASN A 25 -6.157 5.144 0.757 1.00 0.00 O ATOM 330 CB ASN A 25 -9.086 4.543 -0.618 1.00 0.00 C ATOM 331 CG ASN A 25 -8.343 4.783 -1.919 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.547 5.715 -2.029 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.601 3.939 -2.911 1.00 0.00 N ATOM 0 H ASN A 25 -10.014 3.406 1.369 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.543 3.175 -0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.941 3.893 -0.805 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.480 5.489 -0.248 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.131 4.049 -3.810 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.269 3.180 -2.774 1.00 0.00 H new ATOM 340 N SER A 26 -7.906 5.712 2.053 1.00 0.00 N ATOM 341 CA SER A 26 -7.186 6.770 2.751 1.00 0.00 C ATOM 342 C SER A 26 -6.002 6.201 3.526 1.00 0.00 C ATOM 343 O SER A 26 -4.870 6.665 3.382 1.00 0.00 O ATOM 344 CB SER A 26 -8.125 7.512 3.705 1.00 0.00 C ATOM 345 OG SER A 26 -9.134 8.205 2.990 1.00 0.00 O ATOM 0 H SER A 26 -8.872 5.589 2.356 1.00 0.00 H new ATOM 0 HA SER A 26 -6.808 7.471 2.006 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.584 6.803 4.393 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.553 8.217 4.309 1.00 0.00 H new ATOM 0 HG SER A 26 -9.722 8.670 3.622 1.00 0.00 H new ATOM 351 N HIS A 27 -6.271 5.193 4.350 1.00 0.00 N ATOM 352 CA HIS A 27 -5.228 4.559 5.149 1.00 0.00 C ATOM 353 C HIS A 27 -4.064 4.114 4.268 1.00 0.00 C ATOM 354 O HIS A 27 -2.900 4.231 4.654 1.00 0.00 O ATOM 355 CB HIS A 27 -5.796 3.359 5.907 1.00 0.00 C ATOM 356 CG HIS A 27 -6.990 3.692 6.748 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.711 4.834 6.848 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -7.572 2.795 7.618 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -8.706 4.607 7.767 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -8.600 3.369 8.216 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.202 4.798 4.482 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.859 5.291 5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.071 2.584 5.191 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.017 2.941 6.545 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.239 1.781 7.785 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.454 5.324 8.073 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.209 2.931 8.907 1.00 0.00 H new ATOM 368 N LEU A 28 -4.386 3.604 3.084 1.00 0.00 N ATOM 369 CA LEU A 28 -3.367 3.141 2.149 1.00 0.00 C ATOM 370 C LEU A 28 -2.610 4.318 1.541 1.00 0.00 C ATOM 371 O LEU A 28 -1.382 4.373 1.594 1.00 0.00 O ATOM 372 CB LEU A 28 -4.007 2.304 1.040 1.00 0.00 C ATOM 373 CG LEU A 28 -3.286 2.313 -0.309 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.936 1.623 -0.197 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.142 1.644 -1.375 1.00 0.00 C ATOM 0 H LEU A 28 -5.344 3.501 2.749 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.658 2.523 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.077 1.272 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.026 2.659 0.887 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.118 3.349 -0.603 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.438 1.639 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.321 2.144 0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.080 0.590 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.614 1.659 -2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.341 0.612 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.085 2.181 -1.474 1.00 0.00 H new ATOM 387 N ALA A 29 -3.353 5.258 0.965 1.00 0.00 N ATOM 388 CA ALA A 29 -2.752 6.436 0.352 1.00 0.00 C ATOM 389 C ALA A 29 -1.865 7.180 1.344 1.00 0.00 C ATOM 390 O ALA A 29 -0.681 7.398 1.090 1.00 0.00 O ATOM 391 CB ALA A 29 -3.835 7.359 -0.188 1.00 0.00 C ATOM 0 H ALA A 29 -4.371 5.226 0.910 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.125 6.105 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.373 8.235 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.424 6.829 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.485 7.675 0.628 1.00 0.00 H new ATOM 397 N ARG A 30 -2.446 7.568 2.475 1.00 0.00 N ATOM 398 CA ARG A 30 -1.708 8.290 3.504 1.00 0.00 C ATOM 399 C ARG A 30 -0.420 7.556 3.866 1.00 0.00 C ATOM 400 O ARG A 30 0.596 8.179 4.175 1.00 0.00 O ATOM 401 CB ARG A 30 -2.574 8.467 4.753 1.00 0.00 C ATOM 402 CG ARG A 30 -2.652 7.223 5.622 1.00 0.00 C ATOM 403 CD ARG A 30 -3.177 7.546 7.012 1.00 0.00 C ATOM 404 NE ARG A 30 -3.370 6.343 7.817 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.389 5.731 8.472 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.153 6.208 8.417 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.644 4.641 9.184 1.00 0.00 N ATOM 0 H ARG A 30 -3.425 7.394 2.702 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.448 9.271 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.176 9.290 5.347 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.581 8.751 4.449 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.302 6.487 5.148 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.663 6.771 5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.478 8.212 7.518 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.123 8.081 6.927 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.310 5.951 7.880 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.954 7.046 7.871 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.402 5.737 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.594 4.272 9.229 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.890 4.172 9.686 1.00 0.00 H new ATOM 421 N HIS A 31 -0.470 6.228 3.824 1.00 0.00 N ATOM 422 CA HIS A 31 0.693 5.409 4.147 1.00 0.00 C ATOM 423 C HIS A 31 1.803 5.613 3.121 1.00 0.00 C ATOM 424 O HIS A 31 2.958 5.847 3.480 1.00 0.00 O ATOM 425 CB HIS A 31 0.302 3.932 4.206 1.00 0.00 C ATOM 426 CG HIS A 31 1.424 3.001 3.860 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.498 2.775 4.694 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.633 2.237 2.763 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.321 1.913 4.125 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.819 1.570 2.952 1.00 0.00 N ATOM 0 H HIS A 31 -1.303 5.697 3.570 1.00 0.00 H new ATOM 0 HA HIS A 31 1.064 5.718 5.124 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.056 3.699 5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.529 3.757 3.522 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.988 2.165 1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.247 1.550 4.547 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.243 0.916 2.294 1.00 0.00 H new ATOM 438 N ARG A 32 1.446 5.523 1.844 1.00 0.00 N ATOM 439 CA ARG A 32 2.413 5.697 0.766 1.00 0.00 C ATOM 440 C ARG A 32 3.178 7.007 0.927 1.00 0.00 C ATOM 441 O ARG A 32 4.273 7.168 0.391 1.00 0.00 O ATOM 442 CB ARG A 32 1.706 5.669 -0.590 1.00 0.00 C ATOM 443 CG ARG A 32 1.356 4.269 -1.067 1.00 0.00 C ATOM 444 CD ARG A 32 0.668 4.298 -2.422 1.00 0.00 C ATOM 445 NE ARG A 32 1.532 4.845 -3.464 1.00 0.00 N ATOM 446 CZ ARG A 32 1.637 6.143 -3.725 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.936 7.023 -3.024 1.00 0.00 N ATOM 448 NH2 ARG A 32 2.446 6.564 -4.689 1.00 0.00 N ATOM 0 H ARG A 32 0.495 5.331 1.530 1.00 0.00 H new ATOM 0 HA ARG A 32 3.125 4.873 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.793 6.261 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.344 6.147 -1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.263 3.668 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.705 3.787 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.365 3.287 -2.696 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.241 4.896 -2.354 1.00 0.00 H new ATOM 0 HE ARG A 32 2.085 4.195 -4.022 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.314 6.704 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.019 8.019 -3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.988 5.890 -5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.526 7.561 -4.889 1.00 0.00 H new ATOM 462 N GLY A 33 2.591 7.941 1.670 1.00 0.00 N ATOM 463 CA GLY A 33 3.231 9.226 1.888 1.00 0.00 C ATOM 464 C GLY A 33 4.613 9.089 2.495 1.00 0.00 C ATOM 465 O GLY A 33 5.417 10.020 2.439 1.00 0.00 O ATOM 0 H GLY A 33 1.685 7.831 2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.305 9.757 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.607 9.832 2.545 1.00 0.00 H new ATOM 469 N ILE A 34 4.890 7.927 3.077 1.00 0.00 N ATOM 470 CA ILE A 34 6.184 7.674 3.698 1.00 0.00 C ATOM 471 C ILE A 34 7.249 7.379 2.647 1.00 0.00 C ATOM 472 O ILE A 34 8.433 7.647 2.855 1.00 0.00 O ATOM 473 CB ILE A 34 6.113 6.494 4.685 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.992 5.171 3.926 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.942 6.672 5.640 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.047 3.953 4.821 1.00 0.00 C ATOM 0 H ILE A 34 4.236 7.146 3.131 1.00 0.00 H new ATOM 0 HA ILE A 34 6.455 8.578 4.243 1.00 0.00 H new ATOM 0 HB ILE A 34 7.033 6.473 5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.053 5.163 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.795 5.108 3.191 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.905 5.830 6.331 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.068 7.598 6.202 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.013 6.716 5.072 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.955 3.052 4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.997 3.936 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.228 3.992 5.539 1.00 0.00 H new ATOM 488 N HIS A 35 6.820 6.826 1.516 1.00 0.00 N ATOM 489 CA HIS A 35 7.737 6.497 0.431 1.00 0.00 C ATOM 490 C HIS A 35 7.946 7.698 -0.487 1.00 0.00 C ATOM 491 O HIS A 35 9.067 7.980 -0.914 1.00 0.00 O ATOM 492 CB HIS A 35 7.202 5.313 -0.375 1.00 0.00 C ATOM 493 CG HIS A 35 6.770 4.157 0.474 1.00 0.00 C ATOM 494 ND1 HIS A 35 5.565 3.556 0.604 1.00 0.00 N flip ATOM 495 CD2 HIS A 35 7.625 3.485 1.322 1.00 0.00 C flip ATOM 496 CE1 HIS A 35 5.712 2.542 1.518 1.00 0.00 C flip ATOM 497 NE2 HIS A 35 6.965 2.520 1.936 1.00 0.00 N flip ATOM 0 H HIS A 35 5.844 6.597 1.328 1.00 0.00 H new ATOM 0 HA HIS A 35 8.697 6.225 0.870 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.357 5.646 -0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.974 4.977 -1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.671 3.713 1.462 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.930 1.871 1.843 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.356 1.869 2.617 1.00 0.00 H new