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 110:sc= -0.033 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 1.27 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.86! C(o=-4.8!,f=-6.7!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.16 X(o=-4.8,f=-4.3) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -0.317 (180deg=-0.358) USER MOD Single : A 16 ASN : amide:sc= -0.0616 K(o=-0.062,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0137 (180deg=-0.176) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.15) USER MOD Single : A 25 ASN : amide: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= -0.668 X(o=-0.67,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.914 -2.783 -1.467 1.00 0.00 N ATOM 160 CA LYS A 14 -1.583 -3.212 -1.053 1.00 0.00 C ATOM 161 C LYS A 14 -0.515 -2.263 -1.587 1.00 0.00 C ATOM 162 O LYS A 14 -0.350 -2.116 -2.799 1.00 0.00 O ATOM 163 CB LYS A 14 -1.308 -4.635 -1.545 1.00 0.00 C ATOM 164 CG LYS A 14 0.167 -5.000 -1.555 1.00 0.00 C ATOM 165 CD LYS A 14 0.369 -6.505 -1.480 1.00 0.00 C ATOM 166 CE LYS A 14 1.788 -6.856 -1.061 1.00 0.00 C ATOM 167 NZ LYS A 14 2.786 -6.455 -2.091 1.00 0.00 N ATOM 0 HA LYS A 14 -1.546 -3.197 0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.844 -5.340 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.708 -4.746 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.632 -4.614 -2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.667 -4.522 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.338 -6.933 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.154 -6.951 -2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.021 -6.362 -0.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.860 -7.929 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.746 -6.586 -1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.664 -7.043 -2.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.645 -5.455 -2.340 1.00 0.00 H new ATOM 181 N CYS A 15 0.208 -1.621 -0.676 1.00 0.00 N ATOM 182 CA CYS A 15 1.261 -0.687 -1.054 1.00 0.00 C ATOM 183 C CYS A 15 2.223 -1.326 -2.052 1.00 0.00 C ATOM 184 O CYS A 15 2.670 -2.456 -1.862 1.00 0.00 O ATOM 185 CB CYS A 15 2.029 -0.222 0.185 1.00 0.00 C ATOM 186 SG CYS A 15 3.307 1.030 -0.159 1.00 0.00 S ATOM 0 H CYS A 15 0.084 -1.731 0.330 1.00 0.00 H new ATOM 0 HA CYS A 15 0.793 0.176 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.321 0.186 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.499 -1.087 0.654 1.00 0.00 H new ATOM 0 HG CYS A 15 2.935 2.175 0.331 1.00 0.00 H new ATOM 191 N ASN A 16 2.537 -0.593 -3.116 1.00 0.00 N ATOM 192 CA ASN A 16 3.445 -1.088 -4.144 1.00 0.00 C ATOM 193 C ASN A 16 4.861 -0.567 -3.915 1.00 0.00 C ATOM 194 O ASN A 16 5.673 -0.524 -4.838 1.00 0.00 O ATOM 195 CB ASN A 16 2.954 -0.670 -5.531 1.00 0.00 C ATOM 196 CG ASN A 16 1.809 -1.534 -6.023 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.723 -2.717 -5.693 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.923 -0.946 -6.817 1.00 0.00 N ATOM 0 H ASN A 16 2.176 0.345 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 16 3.463 -2.176 -4.085 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.633 0.371 -5.501 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.781 -0.729 -6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.131 -1.477 -7.180 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.034 0.037 -7.065 1.00 0.00 H new ATOM 205 N GLU A 17 5.148 -0.172 -2.679 1.00 0.00 N ATOM 206 CA GLU A 17 6.466 0.347 -2.330 1.00 0.00 C ATOM 207 C GLU A 17 7.146 -0.548 -1.297 1.00 0.00 C ATOM 208 O GLU A 17 8.344 -0.820 -1.388 1.00 0.00 O ATOM 209 CB GLU A 17 6.350 1.773 -1.788 1.00 0.00 C ATOM 210 CG GLU A 17 5.825 2.770 -2.807 1.00 0.00 C ATOM 211 CD GLU A 17 6.929 3.386 -3.643 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.546 2.654 -4.444 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.176 4.602 -3.496 1.00 0.00 O ATOM 0 H GLU A 17 4.487 -0.201 -1.903 1.00 0.00 H new ATOM 0 HA GLU A 17 7.075 0.358 -3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.690 1.771 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.330 2.102 -1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.112 2.271 -3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.282 3.561 -2.289 1.00 0.00 H new ATOM 220 N CYS A 18 6.374 -1.002 -0.316 1.00 0.00 N ATOM 221 CA CYS A 18 6.900 -1.864 0.735 1.00 0.00 C ATOM 222 C CYS A 18 6.234 -3.237 0.696 1.00 0.00 C ATOM 223 O CYS A 18 6.872 -4.255 0.961 1.00 0.00 O ATOM 224 CB CYS A 18 6.687 -1.221 2.107 1.00 0.00 C ATOM 225 SG CYS A 18 4.953 -0.794 2.466 1.00 0.00 S ATOM 0 H CYS A 18 5.381 -0.787 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 18 7.969 -1.992 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.049 -1.903 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.293 -0.318 2.171 1.00 0.00 H new ATOM 0 HG CYS A 18 4.451 -0.139 1.462 1.00 0.00 H new ATOM 230 N GLY A 19 4.947 -3.255 0.363 1.00 0.00 N ATOM 231 CA GLY A 19 4.216 -4.507 0.296 1.00 0.00 C ATOM 232 C GLY A 19 3.234 -4.668 1.439 1.00 0.00 C ATOM 233 O GLY A 19 2.911 -5.787 1.838 1.00 0.00 O ATOM 0 H GLY A 19 4.398 -2.425 0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.678 -4.560 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.922 -5.337 0.308 1.00 0.00 H new ATOM 237 N LYS A 20 2.759 -3.547 1.970 1.00 0.00 N ATOM 238 CA LYS A 20 1.808 -3.566 3.076 1.00 0.00 C ATOM 239 C LYS A 20 0.389 -3.800 2.569 1.00 0.00 C ATOM 240 O LYS A 20 0.170 -3.995 1.373 1.00 0.00 O ATOM 241 CB LYS A 20 1.873 -2.251 3.855 1.00 0.00 C ATOM 242 CG LYS A 20 2.868 -2.271 5.002 1.00 0.00 C ATOM 243 CD LYS A 20 3.015 -0.899 5.637 1.00 0.00 C ATOM 244 CE LYS A 20 4.054 -0.907 6.748 1.00 0.00 C ATOM 245 NZ LYS A 20 3.686 -1.845 7.844 1.00 0.00 N ATOM 0 H LYS A 20 3.017 -2.613 1.652 1.00 0.00 H new ATOM 0 HA LYS A 20 2.078 -4.387 3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.138 -1.446 3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.883 -2.022 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.542 -2.988 5.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.838 -2.610 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.301 -0.173 4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.054 -0.578 6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.023 -1.191 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.161 0.100 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.312 -1.688 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.699 -1.678 8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.789 -2.825 7.512 1.00 0.00 H new ATOM 259 N VAL A 21 -0.574 -3.777 3.485 1.00 0.00 N ATOM 260 CA VAL A 21 -1.973 -3.984 3.130 1.00 0.00 C ATOM 261 C VAL A 21 -2.894 -3.156 4.019 1.00 0.00 C ATOM 262 O VAL A 21 -2.650 -3.009 5.217 1.00 0.00 O ATOM 263 CB VAL A 21 -2.367 -5.469 3.243 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.843 -5.655 2.925 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.504 -6.320 2.325 1.00 0.00 C ATOM 0 H VAL A 21 -0.411 -3.617 4.479 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.088 -3.663 2.095 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.197 -5.795 4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.103 -6.710 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.442 -5.076 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.042 -5.313 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.796 -7.366 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.640 -5.995 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.456 -6.210 2.605 1.00 0.00 H new ATOM 275 N PHE A 22 -3.953 -2.616 3.425 1.00 0.00 N ATOM 276 CA PHE A 22 -4.911 -1.802 4.163 1.00 0.00 C ATOM 277 C PHE A 22 -6.340 -2.118 3.731 1.00 0.00 C ATOM 278 O PHE A 22 -6.573 -2.612 2.627 1.00 0.00 O ATOM 279 CB PHE A 22 -4.620 -0.315 3.949 1.00 0.00 C ATOM 280 CG PHE A 22 -3.156 0.021 3.991 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.346 -0.216 2.892 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.591 0.574 5.129 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.999 0.092 2.928 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.244 0.884 5.170 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.448 0.643 4.068 1.00 0.00 C ATOM 0 H PHE A 22 -4.169 -2.728 2.434 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.809 -2.037 5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.028 -0.008 2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.139 0.263 4.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.772 -0.646 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.210 0.765 5.994 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.378 -0.098 2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.815 1.314 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.604 0.885 4.098 1.00 0.00 H new ATOM 295 N THR A 23 -7.295 -1.832 4.611 1.00 0.00 N ATOM 296 CA THR A 23 -8.701 -2.087 4.323 1.00 0.00 C ATOM 297 C THR A 23 -9.328 -0.921 3.568 1.00 0.00 C ATOM 298 O THR A 23 -10.213 -1.114 2.735 1.00 0.00 O ATOM 299 CB THR A 23 -9.502 -2.337 5.615 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.973 -3.473 6.307 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.973 -2.567 5.303 1.00 0.00 C ATOM 0 H THR A 23 -7.120 -1.424 5.529 1.00 0.00 H new ATOM 0 HA THR A 23 -8.739 -2.981 3.701 1.00 0.00 H new ATOM 0 HB THR A 23 -9.414 -1.454 6.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.486 -3.624 7.128 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.519 -2.741 6.230 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.380 -1.689 4.802 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.076 -3.436 4.653 1.00 0.00 H new ATOM 309 N GLN A 24 -8.863 0.289 3.864 1.00 0.00 N ATOM 310 CA GLN A 24 -9.379 1.486 3.211 1.00 0.00 C ATOM 311 C GLN A 24 -8.303 2.147 2.356 1.00 0.00 C ATOM 312 O GLN A 24 -7.110 1.965 2.592 1.00 0.00 O ATOM 313 CB GLN A 24 -9.899 2.477 4.254 1.00 0.00 C ATOM 314 CG GLN A 24 -10.836 3.528 3.681 1.00 0.00 C ATOM 315 CD GLN A 24 -12.133 2.935 3.168 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.889 2.321 3.921 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.399 3.116 1.880 1.00 0.00 N ATOM 0 H GLN A 24 -8.130 0.466 4.551 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.202 1.189 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.420 1.927 5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.051 2.976 4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.058 4.269 4.449 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.334 4.053 2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.744 3.631 1.292 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.258 2.740 1.479 1.00 0.00 H new ATOM 326 N ASN A 25 -8.734 2.915 1.360 1.00 0.00 N ATOM 327 CA ASN A 25 -7.808 3.602 0.468 1.00 0.00 C ATOM 328 C ASN A 25 -7.031 4.681 1.217 1.00 0.00 C ATOM 329 O ASN A 25 -5.806 4.754 1.126 1.00 0.00 O ATOM 330 CB ASN A 25 -8.565 4.226 -0.706 1.00 0.00 C ATOM 331 CG ASN A 25 -7.666 5.067 -1.592 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.828 6.284 -1.682 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.712 4.420 -2.251 1.00 0.00 N ATOM 0 H ASN A 25 -9.719 3.077 1.151 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.099 2.867 0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.021 3.436 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.376 4.846 -0.324 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.076 4.933 -2.862 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.615 3.410 -2.146 1.00 0.00 H new ATOM 340 N SER A 26 -7.753 5.515 1.959 1.00 0.00 N ATOM 341 CA SER A 26 -7.132 6.592 2.722 1.00 0.00 C ATOM 342 C SER A 26 -5.922 6.080 3.497 1.00 0.00 C ATOM 343 O SER A 26 -4.846 6.679 3.457 1.00 0.00 O ATOM 344 CB SER A 26 -8.146 7.211 3.686 1.00 0.00 C ATOM 345 OG SER A 26 -9.186 7.866 2.981 1.00 0.00 O ATOM 0 H SER A 26 -8.768 5.466 2.048 1.00 0.00 H new ATOM 0 HA SER A 26 -6.795 7.355 2.021 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.568 6.434 4.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.643 7.922 4.341 1.00 0.00 H new ATOM 0 HG SER A 26 -9.822 8.252 3.619 1.00 0.00 H new ATOM 351 N HIS A 27 -6.106 4.970 4.204 1.00 0.00 N ATOM 352 CA HIS A 27 -5.029 4.376 4.989 1.00 0.00 C ATOM 353 C HIS A 27 -3.815 4.084 4.113 1.00 0.00 C ATOM 354 O HIS A 27 -2.674 4.302 4.522 1.00 0.00 O ATOM 355 CB HIS A 27 -5.509 3.090 5.661 1.00 0.00 C ATOM 356 CG HIS A 27 -6.799 3.248 6.406 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.594 2.182 6.770 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.430 4.357 6.858 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.659 2.628 7.411 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.584 3.945 7.478 1.00 0.00 N ATOM 0 H HIS A 27 -6.990 4.463 4.250 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.736 5.091 5.758 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.630 2.317 4.902 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.741 2.742 6.351 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.089 5.376 6.751 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.456 2.019 7.812 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.271 4.556 7.919 1.00 0.00 H new ATOM 368 N LEU A 28 -4.068 3.589 2.906 1.00 0.00 N ATOM 369 CA LEU A 28 -2.995 3.265 1.972 1.00 0.00 C ATOM 370 C LEU A 28 -2.397 4.533 1.370 1.00 0.00 C ATOM 371 O LEU A 28 -1.253 4.887 1.654 1.00 0.00 O ATOM 372 CB LEU A 28 -3.519 2.356 0.859 1.00 0.00 C ATOM 373 CG LEU A 28 -2.661 2.280 -0.405 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.292 1.698 -0.086 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.359 1.453 -1.474 1.00 0.00 C ATOM 0 H LEU A 28 -5.006 3.403 2.551 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.213 2.742 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.628 1.349 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.515 2.697 0.578 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.523 3.291 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.695 1.651 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.789 2.331 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.410 0.694 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.734 1.410 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.528 0.443 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.315 1.913 -1.723 1.00 0.00 H new ATOM 387 N ALA A 29 -3.179 5.213 0.539 1.00 0.00 N ATOM 388 CA ALA A 29 -2.729 6.444 -0.100 1.00 0.00 C ATOM 389 C ALA A 29 -1.921 7.300 0.869 1.00 0.00 C ATOM 390 O ALA A 29 -0.818 7.745 0.548 1.00 0.00 O ATOM 391 CB ALA A 29 -3.918 7.227 -0.635 1.00 0.00 C ATOM 0 H ALA A 29 -4.128 4.932 0.292 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.081 6.176 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.567 8.143 -1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.453 6.622 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.588 7.478 0.187 1.00 0.00 H new ATOM 397 N ARG A 30 -2.476 7.529 2.054 1.00 0.00 N ATOM 398 CA ARG A 30 -1.807 8.335 3.069 1.00 0.00 C ATOM 399 C ARG A 30 -0.511 7.671 3.523 1.00 0.00 C ATOM 400 O ARG A 30 0.474 8.347 3.822 1.00 0.00 O ATOM 401 CB ARG A 30 -2.730 8.550 4.270 1.00 0.00 C ATOM 402 CG ARG A 30 -2.599 7.477 5.338 1.00 0.00 C ATOM 403 CD ARG A 30 -3.594 7.692 6.468 1.00 0.00 C ATOM 404 NE ARG A 30 -3.159 8.739 7.389 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.983 9.391 8.202 1.00 0.00 C ATOM 406 NH1 ARG A 30 -5.278 9.105 8.208 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.512 10.331 9.011 1.00 0.00 N ATOM 0 H ARG A 30 -3.387 7.168 2.336 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.565 9.302 2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.514 9.521 4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.763 8.581 3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.760 6.496 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.585 7.482 5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.565 7.957 6.050 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.727 6.759 7.016 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.169 8.983 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.644 8.383 7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.908 9.607 8.833 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.517 10.554 9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.145 10.831 9.635 1.00 0.00 H new ATOM 421 N HIS A 31 -0.518 6.342 3.572 1.00 0.00 N ATOM 422 CA HIS A 31 0.658 5.586 3.989 1.00 0.00 C ATOM 423 C HIS A 31 1.796 5.755 2.988 1.00 0.00 C ATOM 424 O HIS A 31 2.937 6.019 3.368 1.00 0.00 O ATOM 425 CB HIS A 31 0.311 4.105 4.140 1.00 0.00 C ATOM 426 CG HIS A 31 1.479 3.192 3.931 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.433 2.957 4.899 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.844 2.452 2.858 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.335 2.114 4.429 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.000 1.791 3.193 1.00 0.00 N ATOM 0 H HIS A 31 -1.324 5.767 3.328 1.00 0.00 H new ATOM 0 HA HIS A 31 0.986 5.975 4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.098 3.936 5.136 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.472 3.849 3.426 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.323 2.393 1.914 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.200 1.751 4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.516 1.154 2.586 1.00 0.00 H new ATOM 438 N ARG A 32 1.478 5.600 1.707 1.00 0.00 N ATOM 439 CA ARG A 32 2.475 5.734 0.651 1.00 0.00 C ATOM 440 C ARG A 32 3.300 7.004 0.839 1.00 0.00 C ATOM 441 O ARG A 32 4.399 7.127 0.300 1.00 0.00 O ATOM 442 CB ARG A 32 1.796 5.752 -0.720 1.00 0.00 C ATOM 443 CG ARG A 32 1.069 4.460 -1.057 1.00 0.00 C ATOM 444 CD ARG A 32 0.769 4.361 -2.545 1.00 0.00 C ATOM 445 NE ARG A 32 1.961 4.034 -3.322 1.00 0.00 N ATOM 446 CZ ARG A 32 1.950 3.837 -4.636 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.815 3.933 -5.315 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.076 3.543 -5.273 1.00 0.00 N ATOM 0 H ARG A 32 0.539 5.382 1.375 1.00 0.00 H new ATOM 0 HA ARG A 32 3.145 4.876 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.086 6.578 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.547 5.947 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.676 3.609 -0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.138 4.407 -0.493 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.007 3.599 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.356 5.307 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 32 2.850 3.952 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.053 4.159 -4.829 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.810 3.781 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.951 3.468 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.067 3.392 -6.282 1.00 0.00 H new ATOM 462 N GLY A 33 2.760 7.945 1.607 1.00 0.00 N ATOM 463 CA GLY A 33 3.459 9.193 1.852 1.00 0.00 C ATOM 464 C GLY A 33 4.814 8.982 2.500 1.00 0.00 C ATOM 465 O GLY A 33 5.780 9.670 2.171 1.00 0.00 O ATOM 0 H GLY A 33 1.851 7.866 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.590 9.724 0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.848 9.828 2.493 1.00 0.00 H new ATOM 469 N ILE A 34 4.884 8.029 3.423 1.00 0.00 N ATOM 470 CA ILE A 34 6.129 7.729 4.118 1.00 0.00 C ATOM 471 C ILE A 34 7.259 7.458 3.130 1.00 0.00 C ATOM 472 O ILE A 34 8.431 7.679 3.435 1.00 0.00 O ATOM 473 CB ILE A 34 5.975 6.514 5.051 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.887 5.224 4.233 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.745 6.674 5.932 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.907 3.970 5.079 1.00 0.00 C ATOM 0 H ILE A 34 4.093 7.451 3.707 1.00 0.00 H new ATOM 0 HA ILE A 34 6.375 8.606 4.716 1.00 0.00 H new ATOM 0 HB ILE A 34 6.853 6.455 5.695 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.971 5.240 3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.719 5.192 3.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.650 5.807 6.586 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.845 7.575 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.857 6.755 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.841 3.094 4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.835 3.931 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.059 3.980 5.764 1.00 0.00 H new ATOM 488 N HIS A 35 6.898 6.979 1.944 1.00 0.00 N ATOM 489 CA HIS A 35 7.881 6.680 0.909 1.00 0.00 C ATOM 490 C HIS A 35 8.179 7.918 0.068 1.00 0.00 C ATOM 491 O HIS A 35 9.336 8.213 -0.233 1.00 0.00 O ATOM 492 CB HIS A 35 7.380 5.548 0.012 1.00 0.00 C ATOM 493 CG HIS A 35 6.992 4.313 0.765 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.868 3.617 1.571 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.813 3.651 0.834 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.246 2.579 2.101 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.997 2.578 1.670 1.00 0.00 N ATOM 0 H HIS A 35 5.932 6.790 1.676 1.00 0.00 H new ATOM 0 HA HIS A 35 8.803 6.365 1.398 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.521 5.901 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.158 5.295 -0.708 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.898 3.918 0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.684 1.855 2.772 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.285 1.891 1.918 1.00 0.00 H new