USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 ASN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -142:sc= -0.115 (180deg=-1.23) USER MOD Single : A 24 LYS NZ :NH3+ -140:sc= 0.166 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.706 K(o=-0.71,f=-3.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.93) USER MOD Single : A 51 HIS : no HD1:sc= -2.5! C(o=-2.5!,f=-2.5!) USER MOD Single : A 54 ASN : amide:sc= -4.12! C(o=-4.1!,f=-3.8!) USER MOD Single : A 55 CYS SG : rot -24:sc= -4.16 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HE2:sc= 0.0304 F(o=-0.63,f=0.03) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -9.265 -5.348 10.772 1.00 0.00 N ATOM 162 CA GLU A 15 -9.051 -4.304 9.784 1.00 0.00 C ATOM 163 C GLU A 15 -7.661 -3.687 9.956 1.00 0.00 C ATOM 164 O GLU A 15 -7.204 -3.482 11.078 1.00 0.00 O ATOM 165 CB GLU A 15 -10.141 -3.233 9.875 1.00 0.00 C ATOM 166 CG GLU A 15 -9.977 -2.389 11.141 1.00 0.00 C ATOM 167 CD GLU A 15 -11.276 -2.355 11.948 1.00 0.00 C ATOM 168 OE1 GLU A 15 -12.311 -2.003 11.342 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.205 -2.683 13.152 1.00 0.00 O ATOM 0 HA GLU A 15 -9.108 -4.752 8.792 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.097 -2.589 8.996 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.122 -3.707 9.874 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.174 -2.799 11.754 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.686 -1.374 10.871 1.00 0.00 H new ATOM 174 N VAL A 16 -7.029 -3.411 8.825 1.00 0.00 N ATOM 175 CA VAL A 16 -5.700 -2.823 8.836 1.00 0.00 C ATOM 176 C VAL A 16 -5.716 -1.553 9.688 1.00 0.00 C ATOM 177 O VAL A 16 -6.471 -0.622 9.408 1.00 0.00 O ATOM 178 CB VAL A 16 -5.226 -2.574 7.402 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.102 -1.538 7.369 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.789 -3.880 6.736 1.00 0.00 C ATOM 0 H VAL A 16 -7.412 -3.583 7.895 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.983 -3.509 9.287 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.066 -2.174 6.835 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.783 -1.379 6.339 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.462 -0.598 7.786 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.258 -1.897 7.958 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.457 -3.676 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.970 -4.321 7.304 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.629 -4.574 6.711 1.00 0.00 H new ATOM 190 N GLU A 17 -4.876 -1.555 10.712 1.00 0.00 N ATOM 191 CA GLU A 17 -4.784 -0.414 11.608 1.00 0.00 C ATOM 192 C GLU A 17 -3.997 0.718 10.945 1.00 0.00 C ATOM 193 O GLU A 17 -4.452 1.861 10.917 1.00 0.00 O ATOM 194 CB GLU A 17 -4.151 -0.814 12.943 1.00 0.00 C ATOM 195 CG GLU A 17 -3.582 0.407 13.667 1.00 0.00 C ATOM 196 CD GLU A 17 -3.273 0.081 15.130 1.00 0.00 C ATOM 197 OE1 GLU A 17 -4.059 -0.693 15.717 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.258 0.614 15.628 1.00 0.00 O ATOM 0 H GLU A 17 -4.252 -2.329 10.942 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.793 -0.057 11.815 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.897 -1.300 13.572 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.358 -1.541 12.770 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.674 0.741 13.165 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.295 1.230 13.617 1.00 0.00 H new ATOM 203 N ARG A 18 -2.830 0.363 10.431 1.00 0.00 N ATOM 204 CA ARG A 18 -1.975 1.335 9.770 1.00 0.00 C ATOM 205 C ARG A 18 -0.669 0.676 9.321 1.00 0.00 C ATOM 206 O ARG A 18 -0.341 -0.424 9.762 1.00 0.00 O ATOM 207 CB ARG A 18 -1.653 2.507 10.701 1.00 0.00 C ATOM 208 CG ARG A 18 -0.433 2.199 11.569 1.00 0.00 C ATOM 209 CD ARG A 18 -0.112 3.371 12.499 1.00 0.00 C ATOM 210 NE ARG A 18 -1.197 3.543 13.490 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.256 2.890 14.659 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.294 2.017 14.989 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.279 3.108 15.498 1.00 0.00 N ATOM 0 H ARG A 18 -2.455 -0.585 10.458 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.513 1.712 8.900 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.466 3.404 10.111 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.513 2.717 11.337 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.619 1.302 12.160 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.427 1.989 10.933 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.834 3.192 13.010 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.009 4.285 11.917 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.946 4.199 13.270 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.483 1.849 14.350 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.339 1.520 15.879 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.012 3.771 15.247 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.324 2.611 16.388 1.00 0.00 H new ATOM 224 N ILE A 19 0.041 1.378 8.451 1.00 0.00 N ATOM 225 CA ILE A 19 1.305 0.875 7.937 1.00 0.00 C ATOM 226 C ILE A 19 2.452 1.434 8.781 1.00 0.00 C ATOM 227 O ILE A 19 2.527 2.639 9.013 1.00 0.00 O ATOM 228 CB ILE A 19 1.435 1.179 6.444 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.113 0.927 5.715 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.590 0.392 5.823 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.105 -0.568 5.476 1.00 0.00 C ATOM 0 H ILE A 19 -0.234 2.291 8.088 1.00 0.00 H new ATOM 0 HA ILE A 19 1.346 -0.211 8.022 1.00 0.00 H new ATOM 0 HB ILE A 19 1.668 2.238 6.331 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.713 1.329 6.302 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.113 1.455 4.761 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.660 0.626 4.761 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.523 0.664 6.317 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.411 -0.676 5.948 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.051 -0.719 4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.710 -0.962 4.868 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.129 -1.090 6.433 1.00 0.00 H new ATOM 242 N VAL A 20 3.318 0.531 9.217 1.00 0.00 N ATOM 243 CA VAL A 20 4.458 0.918 10.031 1.00 0.00 C ATOM 244 C VAL A 20 5.736 0.805 9.198 1.00 0.00 C ATOM 245 O VAL A 20 6.783 1.320 9.587 1.00 0.00 O ATOM 246 CB VAL A 20 4.501 0.076 11.308 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.394 0.961 12.552 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.403 -0.990 11.298 1.00 0.00 C ATOM 0 H VAL A 20 3.253 -0.468 9.022 1.00 0.00 H new ATOM 0 HA VAL A 20 4.366 1.957 10.346 1.00 0.00 H new ATOM 0 HB VAL A 20 5.464 -0.434 11.341 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.427 0.338 13.446 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.225 1.666 12.570 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.453 1.511 12.528 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.455 -1.575 12.216 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.428 -0.507 11.230 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.543 -1.648 10.440 1.00 0.00 H new ATOM 258 N ASP A 21 5.607 0.128 8.066 1.00 0.00 N ATOM 259 CA ASP A 21 6.739 -0.059 7.173 1.00 0.00 C ATOM 260 C ASP A 21 6.267 -0.761 5.898 1.00 0.00 C ATOM 261 O ASP A 21 5.098 -1.124 5.782 1.00 0.00 O ATOM 262 CB ASP A 21 7.814 -0.931 7.824 1.00 0.00 C ATOM 263 CG ASP A 21 9.226 -0.743 7.264 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.421 -1.100 6.082 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.079 -0.246 8.031 1.00 0.00 O ATOM 0 H ASP A 21 4.737 -0.298 7.747 1.00 0.00 H new ATOM 0 HA ASP A 21 7.158 0.922 6.948 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.833 -0.721 8.893 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.530 -1.977 7.710 1.00 0.00 H new ATOM 269 N LYS A 22 7.202 -0.933 4.975 1.00 0.00 N ATOM 270 CA LYS A 22 6.896 -1.585 3.714 1.00 0.00 C ATOM 271 C LYS A 22 8.199 -1.879 2.967 1.00 0.00 C ATOM 272 O LYS A 22 9.061 -1.008 2.850 1.00 0.00 O ATOM 273 CB LYS A 22 5.899 -0.751 2.906 1.00 0.00 C ATOM 274 CG LYS A 22 5.795 -1.261 1.468 1.00 0.00 C ATOM 275 CD LYS A 22 6.063 -0.138 0.466 1.00 0.00 C ATOM 276 CE LYS A 22 6.879 -0.647 -0.724 1.00 0.00 C ATOM 277 NZ LYS A 22 8.224 -1.078 -0.283 1.00 0.00 N ATOM 0 H LYS A 22 8.171 -0.632 5.076 1.00 0.00 H new ATOM 0 HA LYS A 22 6.406 -2.542 3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.919 -0.789 3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.211 0.293 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.509 -2.069 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.802 -1.676 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.117 0.273 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.599 0.673 0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.361 -1.481 -1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.970 0.139 -1.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.927 -0.811 -1.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.458 -0.616 0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.233 -2.110 -0.156 1.00 0.00 H new ATOM 287 N ARG A 23 8.302 -3.107 2.481 1.00 0.00 N ATOM 288 CA ARG A 23 9.485 -3.525 1.750 1.00 0.00 C ATOM 289 C ARG A 23 9.124 -4.610 0.732 1.00 0.00 C ATOM 290 O ARG A 23 7.961 -4.996 0.617 1.00 0.00 O ATOM 291 CB ARG A 23 10.558 -4.061 2.699 1.00 0.00 C ATOM 292 CG ARG A 23 11.620 -2.998 2.981 1.00 0.00 C ATOM 293 CD ARG A 23 12.928 -3.639 3.450 1.00 0.00 C ATOM 294 NE ARG A 23 13.558 -4.380 2.334 1.00 0.00 N ATOM 295 CZ ARG A 23 14.830 -4.797 2.332 1.00 0.00 C ATOM 296 NH1 ARG A 23 15.618 -4.548 3.385 1.00 0.00 N ATOM 297 NH2 ARG A 23 15.317 -5.462 1.274 1.00 0.00 N ATOM 0 H ARG A 23 7.585 -3.826 2.579 1.00 0.00 H new ATOM 0 HA ARG A 23 9.880 -2.652 1.230 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.096 -4.376 3.635 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.027 -4.942 2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.801 -2.412 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.256 -2.308 3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.608 -2.870 3.817 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.733 -4.315 4.282 1.00 0.00 H new ATOM 0 HE ARG A 23 12.987 -4.586 1.515 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.249 -4.040 4.189 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.587 -4.866 3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.718 -5.650 0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.286 -5.779 1.273 1.00 0.00 H new ATOM 308 N LYS A 24 10.142 -5.073 0.023 1.00 0.00 N ATOM 309 CA LYS A 24 9.947 -6.106 -0.981 1.00 0.00 C ATOM 310 C LYS A 24 10.465 -7.441 -0.439 1.00 0.00 C ATOM 311 O LYS A 24 11.414 -7.471 0.342 1.00 0.00 O ATOM 312 CB LYS A 24 10.585 -5.692 -2.308 1.00 0.00 C ATOM 313 CG LYS A 24 10.156 -6.629 -3.439 1.00 0.00 C ATOM 314 CD LYS A 24 9.514 -5.846 -4.585 1.00 0.00 C ATOM 315 CE LYS A 24 10.534 -5.551 -5.687 1.00 0.00 C ATOM 316 NZ LYS A 24 10.217 -6.326 -6.908 1.00 0.00 N ATOM 0 H LYS A 24 11.105 -4.752 0.123 1.00 0.00 H new ATOM 0 HA LYS A 24 8.886 -6.237 -1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.298 -4.669 -2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.671 -5.704 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.022 -7.178 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.450 -7.366 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.682 -6.416 -4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.103 -4.911 -4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.533 -4.485 -5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.536 -5.802 -5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.098 -6.680 -7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.605 -7.130 -6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.725 -5.714 -7.590 1.00 0.00 H new ATOM 326 N ASN A 25 9.817 -8.511 -0.876 1.00 0.00 N ATOM 327 CA ASN A 25 10.200 -9.845 -0.445 1.00 0.00 C ATOM 328 C ASN A 25 11.388 -10.325 -1.282 1.00 0.00 C ATOM 329 O ASN A 25 11.786 -9.662 -2.239 1.00 0.00 O ATOM 330 CB ASN A 25 9.052 -10.837 -0.640 1.00 0.00 C ATOM 331 CG ASN A 25 8.675 -11.508 0.683 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.313 -11.320 1.707 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.608 -12.296 0.606 1.00 0.00 N ATOM 0 H ASN A 25 9.030 -8.481 -1.524 1.00 0.00 H new ATOM 0 HA ASN A 25 10.459 -9.797 0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.185 -10.319 -1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.342 -11.596 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.276 -12.788 1.436 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.120 -12.409 -0.283 1.00 0.00 H new ATOM 339 N LYS A 26 11.920 -11.474 -0.891 1.00 0.00 N ATOM 340 CA LYS A 26 13.054 -12.050 -1.593 1.00 0.00 C ATOM 341 C LYS A 26 12.625 -12.443 -3.008 1.00 0.00 C ATOM 342 O LYS A 26 13.419 -12.366 -3.944 1.00 0.00 O ATOM 343 CB LYS A 26 13.651 -13.206 -0.788 1.00 0.00 C ATOM 344 CG LYS A 26 12.637 -14.340 -0.621 1.00 0.00 C ATOM 345 CD LYS A 26 12.783 -15.374 -1.739 1.00 0.00 C ATOM 346 CE LYS A 26 13.334 -16.694 -1.197 1.00 0.00 C ATOM 347 NZ LYS A 26 14.783 -16.576 -0.920 1.00 0.00 N ATOM 0 H LYS A 26 11.587 -12.021 -0.097 1.00 0.00 H new ATOM 0 HA LYS A 26 13.853 -11.316 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.542 -13.582 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.965 -12.847 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.781 -14.822 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.626 -13.933 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.815 -15.546 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.448 -14.988 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.805 -16.969 -0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.160 -17.492 -1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.141 -17.481 -0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.286 -16.335 -1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.942 -15.829 -0.214 1.00 0.00 H new ATOM 357 N LYS A 27 11.372 -12.858 -3.119 1.00 0.00 N ATOM 358 CA LYS A 27 10.829 -13.264 -4.404 1.00 0.00 C ATOM 359 C LYS A 27 10.578 -12.022 -5.261 1.00 0.00 C ATOM 360 O LYS A 27 10.623 -12.091 -6.489 1.00 0.00 O ATOM 361 CB LYS A 27 9.588 -14.137 -4.210 1.00 0.00 C ATOM 362 CG LYS A 27 9.947 -15.622 -4.280 1.00 0.00 C ATOM 363 CD LYS A 27 8.790 -16.440 -4.861 1.00 0.00 C ATOM 364 CE LYS A 27 9.075 -17.940 -4.763 1.00 0.00 C ATOM 365 NZ LYS A 27 8.304 -18.682 -5.785 1.00 0.00 N ATOM 0 H LYS A 27 10.717 -12.922 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 27 11.546 -13.885 -4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.130 -13.915 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.849 -13.901 -4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.837 -15.756 -4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.191 -15.988 -3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.870 -16.205 -4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.632 -16.164 -5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.141 -18.123 -4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.814 -18.302 -3.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.509 -19.698 -5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.287 -18.521 -5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.573 -18.349 -6.733 1.00 0.00 H new ATOM 375 N GLY A 28 10.320 -10.914 -4.582 1.00 0.00 N ATOM 376 CA GLY A 28 10.062 -9.659 -5.266 1.00 0.00 C ATOM 377 C GLY A 28 8.623 -9.193 -5.034 1.00 0.00 C ATOM 378 O GLY A 28 8.089 -8.404 -5.811 1.00 0.00 O ATOM 0 H GLY A 28 10.284 -10.860 -3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.756 -8.898 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.241 -9.780 -6.334 1.00 0.00 H new ATOM 382 N LYS A 29 8.037 -9.700 -3.959 1.00 0.00 N ATOM 383 CA LYS A 29 6.671 -9.346 -3.614 1.00 0.00 C ATOM 384 C LYS A 29 6.685 -8.157 -2.651 1.00 0.00 C ATOM 385 O LYS A 29 7.535 -8.081 -1.765 1.00 0.00 O ATOM 386 CB LYS A 29 5.921 -10.565 -3.075 1.00 0.00 C ATOM 387 CG LYS A 29 5.803 -11.653 -4.144 1.00 0.00 C ATOM 388 CD LYS A 29 4.676 -11.333 -5.129 1.00 0.00 C ATOM 389 CE LYS A 29 4.375 -12.536 -6.026 1.00 0.00 C ATOM 390 NZ LYS A 29 3.237 -13.313 -5.486 1.00 0.00 N ATOM 0 H LYS A 29 8.484 -10.353 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 29 6.123 -9.031 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.442 -10.961 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.926 -10.267 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.747 -11.743 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.614 -12.616 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.778 -11.050 -4.580 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.957 -10.478 -5.743 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.144 -12.196 -7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.256 -13.173 -6.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.046 -14.126 -6.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.471 -13.654 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.393 -12.707 -5.440 1.00 0.00 H new ATOM 400 N THR A 30 5.734 -7.258 -2.856 1.00 0.00 N ATOM 401 CA THR A 30 5.625 -6.077 -2.017 1.00 0.00 C ATOM 402 C THR A 30 4.868 -6.406 -0.729 1.00 0.00 C ATOM 403 O THR A 30 3.802 -7.019 -0.771 1.00 0.00 O ATOM 404 CB THR A 30 4.969 -4.969 -2.843 1.00 0.00 C ATOM 405 OG1 THR A 30 5.931 -4.671 -3.851 1.00 0.00 O ATOM 406 CG2 THR A 30 4.831 -3.660 -2.062 1.00 0.00 C ATOM 0 H THR A 30 5.031 -7.324 -3.592 1.00 0.00 H new ATOM 0 HA THR A 30 6.606 -5.726 -1.698 1.00 0.00 H new ATOM 0 HB THR A 30 3.985 -5.299 -3.176 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.586 -3.962 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.360 -2.907 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.217 -3.827 -1.177 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.818 -3.312 -1.758 1.00 0.00 H new ATOM 414 N GLU A 31 5.446 -5.981 0.385 1.00 0.00 N ATOM 415 CA GLU A 31 4.839 -6.222 1.682 1.00 0.00 C ATOM 416 C GLU A 31 4.806 -4.930 2.501 1.00 0.00 C ATOM 417 O GLU A 31 5.707 -4.099 2.394 1.00 0.00 O ATOM 418 CB GLU A 31 5.576 -7.330 2.436 1.00 0.00 C ATOM 419 CG GLU A 31 5.249 -8.704 1.849 1.00 0.00 C ATOM 420 CD GLU A 31 6.153 -9.021 0.656 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.384 -8.895 0.827 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.591 -9.382 -0.401 1.00 0.00 O ATOM 0 H GLU A 31 6.329 -5.471 0.416 1.00 0.00 H new ATOM 0 HA GLU A 31 3.813 -6.556 1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.651 -7.156 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.298 -7.305 3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.371 -9.469 2.616 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.205 -8.730 1.536 1.00 0.00 H new ATOM 427 N TYR A 32 3.757 -4.801 3.300 1.00 0.00 N ATOM 428 CA TYR A 32 3.595 -3.624 4.137 1.00 0.00 C ATOM 429 C TYR A 32 3.407 -4.016 5.605 1.00 0.00 C ATOM 430 O TYR A 32 2.602 -4.889 5.920 1.00 0.00 O ATOM 431 CB TYR A 32 2.326 -2.926 3.643 1.00 0.00 C ATOM 432 CG TYR A 32 2.495 -2.205 2.304 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.297 -2.890 1.122 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.844 -0.869 2.278 1.00 0.00 C ATOM 435 CE1 TYR A 32 2.456 -2.211 -0.139 1.00 0.00 C ATOM 436 CE2 TYR A 32 3.002 -0.191 1.018 1.00 0.00 C ATOM 437 CZ TYR A 32 2.800 -0.895 -0.128 1.00 0.00 C ATOM 438 OH TYR A 32 2.950 -0.254 -1.319 1.00 0.00 O ATOM 0 H TYR A 32 3.011 -5.492 3.386 1.00 0.00 H new ATOM 0 HA TYR A 32 4.476 -2.985 4.074 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.530 -3.665 3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.004 -2.205 4.394 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.023 -3.934 1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.998 -0.333 3.203 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.306 -2.735 -1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.275 0.853 0.983 1.00 0.00 H new ATOM 0 HH TYR A 32 3.196 0.681 -1.159 1.00 0.00 H new ATOM 447 N LEU A 33 4.166 -3.350 6.463 1.00 0.00 N ATOM 448 CA LEU A 33 4.093 -3.617 7.889 1.00 0.00 C ATOM 449 C LEU A 33 2.814 -2.997 8.456 1.00 0.00 C ATOM 450 O LEU A 33 2.713 -1.777 8.578 1.00 0.00 O ATOM 451 CB LEU A 33 5.369 -3.143 8.588 1.00 0.00 C ATOM 452 CG LEU A 33 5.538 -3.581 10.045 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.913 -5.062 10.131 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.548 -2.690 10.772 1.00 0.00 C ATOM 0 H LEU A 33 4.834 -2.626 6.198 1.00 0.00 H new ATOM 0 HA LEU A 33 4.035 -4.690 8.073 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.226 -3.503 8.019 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.397 -2.054 8.551 1.00 0.00 H new ATOM 0 HG LEU A 33 4.581 -3.461 10.552 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.027 -5.348 11.177 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.127 -5.663 9.674 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.852 -5.231 9.604 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.649 -3.023 11.805 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.515 -2.755 10.273 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.200 -1.657 10.756 1.00 0.00 H new ATOM 465 N VAL A 34 1.870 -3.865 8.787 1.00 0.00 N ATOM 466 CA VAL A 34 0.602 -3.418 9.337 1.00 0.00 C ATOM 467 C VAL A 34 0.354 -4.124 10.673 1.00 0.00 C ATOM 468 O VAL A 34 0.637 -5.312 10.813 1.00 0.00 O ATOM 469 CB VAL A 34 -0.520 -3.649 8.323 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.218 -4.859 7.437 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.870 -3.804 9.024 1.00 0.00 C ATOM 0 H VAL A 34 1.958 -4.876 8.685 1.00 0.00 H new ATOM 0 HA VAL A 34 0.628 -2.346 9.534 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.577 -2.770 7.680 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.031 -5.001 6.725 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.713 -4.690 6.895 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.120 -5.749 8.058 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.650 -3.967 8.280 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.832 -4.656 9.702 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.092 -2.899 9.590 1.00 0.00 H new ATOM 481 N ARG A 35 -0.173 -3.361 11.620 1.00 0.00 N ATOM 482 CA ARG A 35 -0.462 -3.899 12.939 1.00 0.00 C ATOM 483 C ARG A 35 -1.853 -4.535 12.958 1.00 0.00 C ATOM 484 O ARG A 35 -2.589 -4.459 11.976 1.00 0.00 O ATOM 485 CB ARG A 35 -0.393 -2.804 14.006 1.00 0.00 C ATOM 486 CG ARG A 35 0.876 -2.939 14.849 1.00 0.00 C ATOM 487 CD ARG A 35 0.643 -2.434 16.274 1.00 0.00 C ATOM 488 NE ARG A 35 1.141 -1.046 16.407 1.00 0.00 N ATOM 489 CZ ARG A 35 2.419 -0.685 16.228 1.00 0.00 C ATOM 490 NH1 ARG A 35 3.336 -1.608 15.907 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.779 0.597 16.370 1.00 0.00 N ATOM 0 H ARG A 35 -0.407 -2.375 11.500 1.00 0.00 H new ATOM 0 HA ARG A 35 0.290 -4.656 13.163 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.414 -1.824 13.529 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.270 -2.864 14.651 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.190 -3.982 14.876 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.686 -2.374 14.387 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.420 -2.472 16.513 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.153 -3.082 16.986 1.00 0.00 H new ATOM 0 HE ARG A 35 0.469 -0.319 16.650 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.061 -2.584 15.799 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.309 -1.334 15.771 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.080 1.299 16.614 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.752 0.872 16.234 1.00 0.00 H new ATOM 502 N TRP A 36 -2.172 -5.148 14.089 1.00 0.00 N ATOM 503 CA TRP A 36 -3.462 -5.797 14.250 1.00 0.00 C ATOM 504 C TRP A 36 -3.702 -6.006 15.747 1.00 0.00 C ATOM 505 O TRP A 36 -2.761 -5.990 16.539 1.00 0.00 O ATOM 506 CB TRP A 36 -3.525 -7.098 13.447 1.00 0.00 C ATOM 507 CG TRP A 36 -2.753 -7.053 12.127 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.434 -7.194 11.938 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.309 -6.844 10.812 1.00 0.00 C ATOM 510 NE1 TRP A 36 -1.101 -7.094 10.602 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.278 -6.874 9.896 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.641 -6.639 10.410 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.470 -6.705 8.520 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.816 -6.471 9.032 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.789 -6.498 8.096 1.00 0.00 C ATOM 0 H TRP A 36 -1.559 -5.209 14.902 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.261 -5.171 13.853 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -3.131 -7.910 14.059 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.568 -7.334 13.238 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.721 -7.364 12.731 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -0.164 -7.168 10.206 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.464 -6.613 11.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.646 -6.733 7.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.821 -6.309 8.670 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -4.007 -6.360 7.047 1.00 0.00 H new ATOM 525 N LYS A 37 -4.968 -6.196 16.089 1.00 0.00 N ATOM 526 CA LYS A 37 -5.343 -6.409 17.477 1.00 0.00 C ATOM 527 C LYS A 37 -4.737 -7.724 17.971 1.00 0.00 C ATOM 528 O LYS A 37 -4.434 -8.610 17.173 1.00 0.00 O ATOM 529 CB LYS A 37 -6.863 -6.334 17.638 1.00 0.00 C ATOM 530 CG LYS A 37 -7.285 -4.994 18.243 1.00 0.00 C ATOM 531 CD LYS A 37 -6.803 -4.869 19.689 1.00 0.00 C ATOM 532 CE LYS A 37 -7.869 -4.212 20.568 1.00 0.00 C ATOM 533 NZ LYS A 37 -7.622 -4.512 21.996 1.00 0.00 N ATOM 0 H LYS A 37 -5.746 -6.207 15.430 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.938 -5.616 18.106 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.342 -6.466 16.668 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.205 -7.149 18.276 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.876 -4.177 17.648 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.370 -4.901 18.208 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.561 -5.856 20.082 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.887 -4.280 19.721 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.864 -3.133 20.411 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.857 -4.571 20.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.355 -4.058 22.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.650 -5.541 22.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.687 -4.148 22.271 1.00 0.00 H new ATOM 543 N GLY A 38 -4.578 -7.809 19.283 1.00 0.00 N ATOM 544 CA GLY A 38 -4.012 -9.002 19.892 1.00 0.00 C ATOM 545 C GLY A 38 -2.486 -9.005 19.776 1.00 0.00 C ATOM 546 O GLY A 38 -1.786 -9.189 20.771 1.00 0.00 O ATOM 0 H GLY A 38 -4.831 -7.072 19.942 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.301 -9.051 20.942 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.419 -9.890 19.408 1.00 0.00 H new ATOM 550 N TYR A 39 -2.017 -8.801 18.555 1.00 0.00 N ATOM 551 CA TYR A 39 -0.587 -8.779 18.296 1.00 0.00 C ATOM 552 C TYR A 39 0.081 -7.603 19.012 1.00 0.00 C ATOM 553 O TYR A 39 -0.492 -6.518 19.101 1.00 0.00 O ATOM 554 CB TYR A 39 -0.434 -8.593 16.785 1.00 0.00 C ATOM 555 CG TYR A 39 -0.784 -9.838 15.968 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.169 -10.812 15.752 1.00 0.00 C ATOM 557 CD2 TYR A 39 -2.053 -9.987 15.444 1.00 0.00 C ATOM 558 CE1 TYR A 39 -0.159 -11.984 14.982 1.00 0.00 C ATOM 559 CE2 TYR A 39 -2.381 -11.158 14.674 1.00 0.00 C ATOM 560 CZ TYR A 39 -1.418 -12.099 14.482 1.00 0.00 C ATOM 561 OH TYR A 39 -1.729 -13.206 13.754 1.00 0.00 O ATOM 0 H TYR A 39 -2.602 -8.649 17.733 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.118 -9.696 18.654 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.071 -7.769 16.464 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.594 -8.305 16.567 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.162 -10.695 16.161 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.799 -9.225 15.612 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.578 -12.754 14.806 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.369 -11.286 14.258 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.663 -13.154 13.462 1.00 0.00 H new ATOM 570 N ASP A 40 1.285 -7.858 19.505 1.00 0.00 N ATOM 571 CA ASP A 40 2.036 -6.835 20.210 1.00 0.00 C ATOM 572 C ASP A 40 2.519 -5.782 19.210 1.00 0.00 C ATOM 573 O ASP A 40 2.062 -5.750 18.069 1.00 0.00 O ATOM 574 CB ASP A 40 3.267 -7.431 20.897 1.00 0.00 C ATOM 575 CG ASP A 40 3.027 -8.764 21.610 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.928 -8.910 22.186 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.949 -9.607 21.561 1.00 0.00 O ATOM 0 H ASP A 40 1.758 -8.759 19.429 1.00 0.00 H new ATOM 0 HA ASP A 40 1.381 -6.393 20.961 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.049 -7.571 20.151 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.644 -6.710 21.623 1.00 0.00 H new ATOM 581 N SER A 41 3.436 -4.947 19.675 1.00 0.00 N ATOM 582 CA SER A 41 3.985 -3.895 18.836 1.00 0.00 C ATOM 583 C SER A 41 5.052 -4.472 17.905 1.00 0.00 C ATOM 584 O SER A 41 5.077 -4.162 16.715 1.00 0.00 O ATOM 585 CB SER A 41 4.574 -2.765 19.682 1.00 0.00 C ATOM 586 OG SER A 41 4.511 -1.508 19.014 1.00 0.00 O ATOM 0 H SER A 41 3.813 -4.977 20.622 1.00 0.00 H new ATOM 0 HA SER A 41 3.175 -3.479 18.237 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.034 -2.701 20.627 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.612 -2.996 19.923 1.00 0.00 H new ATOM 0 HG SER A 41 4.895 -0.813 19.588 1.00 0.00 H new ATOM 591 N GLU A 42 5.909 -5.302 18.481 1.00 0.00 N ATOM 592 CA GLU A 42 6.977 -5.926 17.719 1.00 0.00 C ATOM 593 C GLU A 42 6.500 -7.254 17.127 1.00 0.00 C ATOM 594 O GLU A 42 7.307 -8.048 16.648 1.00 0.00 O ATOM 595 CB GLU A 42 8.224 -6.125 18.582 1.00 0.00 C ATOM 596 CG GLU A 42 7.855 -6.694 19.954 1.00 0.00 C ATOM 597 CD GLU A 42 9.017 -7.495 20.546 1.00 0.00 C ATOM 598 OE1 GLU A 42 9.819 -8.011 19.738 1.00 0.00 O ATOM 599 OE2 GLU A 42 9.076 -7.572 21.792 1.00 0.00 O ATOM 0 H GLU A 42 5.885 -5.557 19.468 1.00 0.00 H new ATOM 0 HA GLU A 42 7.248 -5.261 16.898 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.916 -6.800 18.078 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.741 -5.173 18.706 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.588 -5.881 20.629 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.977 -7.334 19.862 1.00 0.00 H new ATOM 604 N ASP A 43 5.192 -7.454 17.180 1.00 0.00 N ATOM 605 CA ASP A 43 4.599 -8.671 16.656 1.00 0.00 C ATOM 606 C ASP A 43 4.088 -8.416 15.237 1.00 0.00 C ATOM 607 O ASP A 43 3.763 -9.354 14.512 1.00 0.00 O ATOM 608 CB ASP A 43 3.413 -9.119 17.512 1.00 0.00 C ATOM 609 CG ASP A 43 3.243 -10.635 17.641 1.00 0.00 C ATOM 610 OD1 ASP A 43 3.936 -11.349 16.885 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.424 -11.044 18.492 1.00 0.00 O ATOM 0 H ASP A 43 4.526 -6.792 17.578 1.00 0.00 H new ATOM 0 HA ASP A 43 5.364 -9.448 16.664 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.524 -8.695 18.510 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.500 -8.701 17.088 1.00 0.00 H new ATOM 615 N ASP A 44 4.031 -7.140 14.884 1.00 0.00 N ATOM 616 CA ASP A 44 3.566 -6.748 13.565 1.00 0.00 C ATOM 617 C ASP A 44 4.117 -7.723 12.523 1.00 0.00 C ATOM 618 O ASP A 44 5.256 -8.176 12.633 1.00 0.00 O ATOM 619 CB ASP A 44 4.054 -5.344 13.202 1.00 0.00 C ATOM 620 CG ASP A 44 5.544 -5.095 13.441 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.283 -6.101 13.509 1.00 0.00 O ATOM 622 OD2 ASP A 44 5.911 -3.906 13.551 1.00 0.00 O ATOM 0 H ASP A 44 4.299 -6.364 15.489 1.00 0.00 H new ATOM 0 HA ASP A 44 2.476 -6.759 13.576 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.835 -5.160 12.150 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.483 -4.617 13.779 1.00 0.00 H new ATOM 626 N THR A 45 3.285 -8.018 11.536 1.00 0.00 N ATOM 627 CA THR A 45 3.675 -8.932 10.475 1.00 0.00 C ATOM 628 C THR A 45 3.921 -8.165 9.174 1.00 0.00 C ATOM 629 O THR A 45 3.851 -6.937 9.150 1.00 0.00 O ATOM 630 CB THR A 45 2.592 -10.005 10.353 1.00 0.00 C ATOM 631 OG1 THR A 45 1.550 -9.364 9.622 1.00 0.00 O ATOM 632 CG2 THR A 45 1.949 -10.344 11.699 1.00 0.00 C ATOM 0 H THR A 45 2.342 -7.640 11.448 1.00 0.00 H new ATOM 0 HA THR A 45 4.618 -9.427 10.706 1.00 0.00 H new ATOM 0 HB THR A 45 3.022 -10.908 9.919 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.806 -9.990 9.496 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.187 -11.111 11.556 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.712 -10.714 12.384 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.489 -9.449 12.118 1.00 0.00 H new ATOM 640 N TRP A 46 4.202 -8.921 8.123 1.00 0.00 N ATOM 641 CA TRP A 46 4.457 -8.328 6.821 1.00 0.00 C ATOM 642 C TRP A 46 3.437 -8.896 5.834 1.00 0.00 C ATOM 643 O TRP A 46 3.621 -9.994 5.309 1.00 0.00 O ATOM 644 CB TRP A 46 5.905 -8.563 6.387 1.00 0.00 C ATOM 645 CG TRP A 46 6.938 -7.813 7.230 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.533 -8.218 8.359 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.476 -6.500 6.962 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.412 -7.267 8.837 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.376 -6.189 7.961 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.211 -5.605 5.910 1.00 0.00 C ATOM 651 CZ2 TRP A 46 9.084 -4.982 8.007 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.927 -4.403 5.970 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.837 -4.076 6.969 1.00 0.00 C ATOM 0 H TRP A 46 4.259 -9.939 8.146 1.00 0.00 H new ATOM 0 HA TRP A 46 4.337 -7.245 6.860 1.00 0.00 H new ATOM 0 HB2 TRP A 46 6.119 -9.631 6.435 1.00 0.00 H new ATOM 0 HB3 TRP A 46 6.014 -8.262 5.345 1.00 0.00 H new ATOM 0 HD1 TRP A 46 7.348 -9.169 8.836 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.983 -7.342 9.679 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.511 -5.827 5.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.783 -4.762 8.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.761 -3.680 5.186 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.351 -3.127 6.944 1.00 0.00 H new ATOM 663 N GLU A 47 2.383 -8.126 5.611 1.00 0.00 N ATOM 664 CA GLU A 47 1.333 -8.539 4.695 1.00 0.00 C ATOM 665 C GLU A 47 1.568 -7.934 3.310 1.00 0.00 C ATOM 666 O GLU A 47 1.910 -6.758 3.192 1.00 0.00 O ATOM 667 CB GLU A 47 -0.047 -8.156 5.234 1.00 0.00 C ATOM 668 CG GLU A 47 -0.422 -9.016 6.443 1.00 0.00 C ATOM 669 CD GLU A 47 -0.903 -10.400 6.003 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.141 -11.055 5.259 1.00 0.00 O ATOM 671 OE2 GLU A 47 -2.022 -10.770 6.420 1.00 0.00 O ATOM 0 H GLU A 47 2.233 -7.217 6.049 1.00 0.00 H new ATOM 0 HA GLU A 47 1.363 -9.625 4.605 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.052 -7.103 5.517 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.794 -8.279 4.450 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.440 -9.119 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.205 -8.521 7.017 1.00 0.00 H new ATOM 676 N PRO A 48 1.369 -8.786 2.269 1.00 0.00 N ATOM 677 CA PRO A 48 1.556 -8.348 0.897 1.00 0.00 C ATOM 678 C PRO A 48 0.392 -7.465 0.440 1.00 0.00 C ATOM 679 O PRO A 48 -0.768 -7.781 0.693 1.00 0.00 O ATOM 680 CB PRO A 48 1.681 -9.629 0.088 1.00 0.00 C ATOM 681 CG PRO A 48 1.100 -10.730 0.959 1.00 0.00 C ATOM 682 CD PRO A 48 0.963 -10.185 2.371 1.00 0.00 C ATOM 0 HA PRO A 48 2.442 -7.725 0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.139 -9.550 -0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.722 -9.835 -0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.130 -11.047 0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.748 -11.606 0.949 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.061 -10.275 2.733 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.597 -10.731 3.070 1.00 0.00 H new ATOM 687 N GLU A 49 0.745 -6.375 -0.226 1.00 0.00 N ATOM 688 CA GLU A 49 -0.255 -5.443 -0.720 1.00 0.00 C ATOM 689 C GLU A 49 -1.474 -6.203 -1.247 1.00 0.00 C ATOM 690 O GLU A 49 -2.610 -5.851 -0.937 1.00 0.00 O ATOM 691 CB GLU A 49 0.332 -4.532 -1.799 1.00 0.00 C ATOM 692 CG GLU A 49 -0.340 -3.157 -1.779 1.00 0.00 C ATOM 693 CD GLU A 49 -0.952 -2.826 -3.142 1.00 0.00 C ATOM 694 OE1 GLU A 49 -0.223 -2.986 -4.145 1.00 0.00 O ATOM 695 OE2 GLU A 49 -2.135 -2.421 -3.150 1.00 0.00 O ATOM 0 H GLU A 49 1.709 -6.116 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.576 -4.811 0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.405 -4.419 -1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.201 -4.991 -2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.116 -3.139 -1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.391 -2.395 -1.510 1.00 0.00 H new ATOM 700 N GLN A 50 -1.194 -7.232 -2.034 1.00 0.00 N ATOM 701 CA GLN A 50 -2.254 -8.045 -2.607 1.00 0.00 C ATOM 702 C GLN A 50 -3.242 -8.471 -1.520 1.00 0.00 C ATOM 703 O GLN A 50 -4.454 -8.373 -1.704 1.00 0.00 O ATOM 704 CB GLN A 50 -1.678 -9.263 -3.333 1.00 0.00 C ATOM 705 CG GLN A 50 -2.775 -10.021 -4.085 1.00 0.00 C ATOM 706 CD GLN A 50 -2.343 -10.328 -5.520 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.665 -9.551 -6.172 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.774 -11.501 -5.976 1.00 0.00 N ATOM 0 H GLN A 50 -0.249 -7.521 -2.288 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.790 -7.445 -3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.907 -8.943 -4.033 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.199 -9.927 -2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.003 -10.950 -3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.690 -9.429 -4.096 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.338 -12.105 -5.378 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.540 -11.797 -6.924 1.00 0.00 H new ATOM 715 N HIS A 51 -2.688 -8.938 -0.411 1.00 0.00 N ATOM 716 CA HIS A 51 -3.505 -9.380 0.707 1.00 0.00 C ATOM 717 C HIS A 51 -4.150 -8.168 1.383 1.00 0.00 C ATOM 718 O HIS A 51 -5.188 -8.293 2.030 1.00 0.00 O ATOM 719 CB HIS A 51 -2.685 -10.232 1.677 1.00 0.00 C ATOM 720 CG HIS A 51 -2.169 -11.518 1.077 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.552 -12.503 1.831 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.183 -11.972 -0.209 1.00 0.00 C ATOM 723 CE1 HIS A 51 -1.215 -13.498 1.024 1.00 0.00 C ATOM 724 NE2 HIS A 51 -1.607 -13.167 -0.240 1.00 0.00 N ATOM 0 H HIS A 51 -1.682 -9.020 -0.262 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.309 -10.020 0.343 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.839 -9.645 2.035 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.299 -10.469 2.546 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.594 -11.447 -1.059 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.717 -14.411 1.316 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.479 -13.743 -1.072 1.00 0.00 H new ATOM 731 N LEU A 52 -3.507 -7.023 1.209 1.00 0.00 N ATOM 732 CA LEU A 52 -4.004 -5.789 1.794 1.00 0.00 C ATOM 733 C LEU A 52 -4.961 -5.112 0.810 1.00 0.00 C ATOM 734 O LEU A 52 -4.653 -4.050 0.271 1.00 0.00 O ATOM 735 CB LEU A 52 -2.842 -4.897 2.233 1.00 0.00 C ATOM 736 CG LEU A 52 -1.934 -5.467 3.324 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.558 -4.799 3.298 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.596 -5.362 4.699 1.00 0.00 C ATOM 0 H LEU A 52 -2.646 -6.924 0.671 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.573 -6.000 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.230 -4.674 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.250 -3.950 2.586 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.781 -6.527 3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.067 -5.223 4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.089 -4.970 2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.671 -3.727 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.929 -5.774 5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.800 -4.315 4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.532 -5.921 4.696 1.00 0.00 H new ATOM 749 N VAL A 53 -6.101 -5.755 0.604 1.00 0.00 N ATOM 750 CA VAL A 53 -7.104 -5.229 -0.305 1.00 0.00 C ATOM 751 C VAL A 53 -7.871 -4.100 0.386 1.00 0.00 C ATOM 752 O VAL A 53 -8.158 -4.179 1.580 1.00 0.00 O ATOM 753 CB VAL A 53 -8.014 -6.358 -0.792 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.158 -5.812 -1.648 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.214 -7.415 -1.557 1.00 0.00 C ATOM 0 H VAL A 53 -6.352 -6.636 1.052 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.631 -4.806 -1.191 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.451 -6.836 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.789 -6.636 -1.981 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.753 -5.115 -1.058 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.748 -5.295 -2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.884 -8.206 -1.892 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.736 -6.954 -2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.452 -7.838 -0.903 1.00 0.00 H new ATOM 765 N ASN A 54 -8.182 -3.075 -0.394 1.00 0.00 N ATOM 766 CA ASN A 54 -8.911 -1.931 0.128 1.00 0.00 C ATOM 767 C ASN A 54 -8.081 -1.262 1.226 1.00 0.00 C ATOM 768 O ASN A 54 -8.624 -0.571 2.087 1.00 0.00 O ATOM 769 CB ASN A 54 -10.245 -2.361 0.741 1.00 0.00 C ATOM 770 CG ASN A 54 -10.927 -3.426 -0.121 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.378 -4.452 0.357 1.00 0.00 O ATOM 772 ND2 ASN A 54 -10.974 -3.123 -1.416 1.00 0.00 N ATOM 0 H ASN A 54 -7.943 -3.013 -1.384 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.098 -1.245 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.079 -2.752 1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.899 -1.495 0.841 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -11.408 -3.769 -2.075 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -10.576 -2.245 -1.749 1.00 0.00 H new ATOM 778 N CYS A 55 -6.777 -1.488 1.159 1.00 0.00 N ATOM 779 CA CYS A 55 -5.867 -0.916 2.137 1.00 0.00 C ATOM 780 C CYS A 55 -5.126 0.250 1.477 1.00 0.00 C ATOM 781 O CYS A 55 -4.490 1.052 2.160 1.00 0.00 O ATOM 782 CB CYS A 55 -4.902 -1.964 2.693 1.00 0.00 C ATOM 783 SG CYS A 55 -3.542 -1.142 3.601 1.00 0.00 S ATOM 0 H CYS A 55 -6.329 -2.059 0.443 1.00 0.00 H new ATOM 0 HA CYS A 55 -6.432 -0.549 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.434 -2.645 3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.496 -2.565 1.879 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.401 0.074 3.163 1.00 0.00 H new ATOM 788 N GLU A 56 -5.231 0.306 0.158 1.00 0.00 N ATOM 789 CA GLU A 56 -4.579 1.359 -0.601 1.00 0.00 C ATOM 790 C GLU A 56 -4.635 2.680 0.169 1.00 0.00 C ATOM 791 O GLU A 56 -3.644 3.407 0.234 1.00 0.00 O ATOM 792 CB GLU A 56 -5.208 1.506 -1.988 1.00 0.00 C ATOM 793 CG GLU A 56 -4.219 1.102 -3.084 1.00 0.00 C ATOM 794 CD GLU A 56 -4.869 1.188 -4.467 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.429 2.265 -4.765 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.791 0.175 -5.195 1.00 0.00 O ATOM 0 H GLU A 56 -5.758 -0.361 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.533 1.085 -0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.102 0.886 -2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.524 2.538 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.345 1.752 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.868 0.086 -2.906 1.00 0.00 H new ATOM 801 N GLU A 57 -5.802 2.951 0.732 1.00 0.00 N ATOM 802 CA GLU A 57 -6.000 4.171 1.495 1.00 0.00 C ATOM 803 C GLU A 57 -4.858 4.364 2.495 1.00 0.00 C ATOM 804 O GLU A 57 -4.140 5.361 2.440 1.00 0.00 O ATOM 805 CB GLU A 57 -7.355 4.162 2.206 1.00 0.00 C ATOM 806 CG GLU A 57 -7.683 5.541 2.782 1.00 0.00 C ATOM 807 CD GLU A 57 -8.958 6.107 2.155 1.00 0.00 C ATOM 808 OE1 GLU A 57 -8.983 6.203 0.909 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.877 6.433 2.935 1.00 0.00 O ATOM 0 H GLU A 57 -6.621 2.346 0.675 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.997 5.012 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.135 3.862 1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.344 3.423 3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.806 5.468 3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.851 6.222 2.601 1.00 0.00 H new ATOM 814 N TYR A 58 -4.725 3.392 3.387 1.00 0.00 N ATOM 815 CA TYR A 58 -3.682 3.441 4.397 1.00 0.00 C ATOM 816 C TYR A 58 -2.297 3.524 3.753 1.00 0.00 C ATOM 817 O TYR A 58 -1.528 4.440 4.041 1.00 0.00 O ATOM 818 CB TYR A 58 -3.790 2.130 5.178 1.00 0.00 C ATOM 819 CG TYR A 58 -5.165 1.890 5.804 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.646 2.753 6.768 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.926 0.809 5.405 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.940 2.527 7.357 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.220 0.583 5.994 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.663 1.453 6.941 1.00 0.00 C ATOM 825 OH TYR A 58 -8.886 1.240 7.497 1.00 0.00 O ATOM 0 H TYR A 58 -5.322 2.566 3.431 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.805 4.318 5.032 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.557 1.301 4.510 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -3.037 2.126 5.967 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.051 3.598 7.081 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.550 0.133 4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.328 3.195 8.112 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.825 -0.258 5.691 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.289 0.438 7.104 1.00 0.00 H new ATOM 834 N ILE A 59 -2.021 2.555 2.892 1.00 0.00 N ATOM 835 CA ILE A 59 -0.741 2.508 2.205 1.00 0.00 C ATOM 836 C ILE A 59 -0.448 3.876 1.587 1.00 0.00 C ATOM 837 O ILE A 59 0.605 4.461 1.837 1.00 0.00 O ATOM 838 CB ILE A 59 -0.719 1.360 1.193 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.880 0.009 1.895 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.544 1.412 0.333 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.684 -0.964 1.031 1.00 0.00 C ATOM 0 H ILE A 59 -2.661 1.797 2.655 1.00 0.00 H new ATOM 0 HA ILE A 59 0.063 2.298 2.911 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.570 1.478 0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.102 -0.414 2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.381 0.150 2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.535 0.585 -0.378 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.576 2.357 -0.210 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.423 1.331 0.972 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.784 -1.916 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.674 -0.549 0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.168 -1.121 0.084 1.00 0.00 H new ATOM 852 N HIS A 60 -1.397 4.347 0.792 1.00 0.00 N ATOM 853 CA HIS A 60 -1.254 5.637 0.137 1.00 0.00 C ATOM 854 C HIS A 60 -0.740 6.668 1.142 1.00 0.00 C ATOM 855 O HIS A 60 0.307 7.279 0.930 1.00 0.00 O ATOM 856 CB HIS A 60 -2.567 6.058 -0.526 1.00 0.00 C ATOM 857 CG HIS A 60 -2.694 5.622 -1.967 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.162 4.462 -2.509 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.315 6.425 -3.029 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.074 4.550 -3.830 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.549 5.767 -4.155 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.269 3.859 0.586 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.518 5.563 -0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.399 5.643 0.043 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.656 7.143 -0.476 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.519 3.662 -1.987 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.899 7.419 -2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.369 3.785 -4.532 1.00 0.00 H new ATOM 868 N ASP A 61 -1.500 6.832 2.215 1.00 0.00 N ATOM 869 CA ASP A 61 -1.134 7.780 3.254 1.00 0.00 C ATOM 870 C ASP A 61 0.280 7.468 3.748 1.00 0.00 C ATOM 871 O ASP A 61 1.120 8.361 3.842 1.00 0.00 O ATOM 872 CB ASP A 61 -2.085 7.681 4.449 1.00 0.00 C ATOM 873 CG ASP A 61 -1.900 8.765 5.513 1.00 0.00 C ATOM 874 OD1 ASP A 61 -0.727 9.105 5.779 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.936 9.229 6.036 1.00 0.00 O ATOM 0 H ASP A 61 -2.368 6.324 2.387 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.190 8.783 2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.111 7.724 4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.955 6.706 4.918 1.00 0.00 H new ATOM 879 N PHE A 62 0.499 6.197 4.053 1.00 0.00 N ATOM 880 CA PHE A 62 1.798 5.756 4.535 1.00 0.00 C ATOM 881 C PHE A 62 2.900 6.096 3.530 1.00 0.00 C ATOM 882 O PHE A 62 4.005 6.471 3.918 1.00 0.00 O ATOM 883 CB PHE A 62 1.722 4.237 4.696 1.00 0.00 C ATOM 884 CG PHE A 62 3.087 3.550 4.771 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.694 3.372 5.976 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.695 3.120 3.634 1.00 0.00 C ATOM 887 CE1 PHE A 62 4.961 2.735 6.045 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.962 2.483 3.703 1.00 0.00 C ATOM 889 CZ PHE A 62 5.568 2.303 4.908 1.00 0.00 C ATOM 0 H PHE A 62 -0.201 5.459 3.976 1.00 0.00 H new ATOM 0 HA PHE A 62 2.035 6.254 5.475 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.160 4.006 5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.163 3.821 3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.212 3.715 6.880 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.214 3.263 2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.443 2.594 7.001 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.445 2.141 2.799 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.531 1.817 4.961 1.00 0.00 H new ATOM 898 N ASN A 63 2.561 5.954 2.257 1.00 0.00 N ATOM 899 CA ASN A 63 3.509 6.240 1.193 1.00 0.00 C ATOM 900 C ASN A 63 3.880 7.724 1.233 1.00 0.00 C ATOM 901 O ASN A 63 5.045 8.081 1.069 1.00 0.00 O ATOM 902 CB ASN A 63 2.903 5.941 -0.179 1.00 0.00 C ATOM 903 CG ASN A 63 3.535 4.692 -0.797 1.00 0.00 C ATOM 904 OD1 ASN A 63 2.829 3.581 -0.611 1.00 0.00 O flip ATOM 905 ND2 ASN A 63 4.593 4.735 -1.403 1.00 0.00 N flip ATOM 0 H ASN A 63 1.643 5.645 1.938 1.00 0.00 H new ATOM 0 HA ASN A 63 4.386 5.611 1.344 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.827 5.798 -0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.053 6.794 -0.841 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.084 5.623 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.986 3.883 -1.803 1.00 0.00 H new ATOM 911 N ARG A 64 2.866 8.549 1.453 1.00 0.00 N ATOM 912 CA ARG A 64 3.070 9.986 1.516 1.00 0.00 C ATOM 913 C ARG A 64 4.065 10.331 2.626 1.00 0.00 C ATOM 914 O ARG A 64 5.037 11.049 2.392 1.00 0.00 O ATOM 915 CB ARG A 64 1.752 10.720 1.775 1.00 0.00 C ATOM 916 CG ARG A 64 0.689 10.315 0.753 1.00 0.00 C ATOM 917 CD ARG A 64 0.360 11.478 -0.185 1.00 0.00 C ATOM 918 NE ARG A 64 -1.105 11.678 -0.248 1.00 0.00 N ATOM 919 CZ ARG A 64 -1.722 12.438 -1.163 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.004 13.075 -2.098 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.056 12.562 -1.142 1.00 0.00 N ATOM 0 H ARG A 64 1.901 8.249 1.590 1.00 0.00 H new ATOM 0 HA ARG A 64 3.467 10.307 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.398 10.495 2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.916 11.797 1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.043 9.464 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.215 9.994 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.845 12.388 0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.751 11.274 -1.182 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.682 11.207 0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.012 12.981 -2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.473 13.654 -2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.602 12.078 -0.429 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -3.525 13.141 -1.839 1.00 0.00 H new ATOM 932 N ARG A 65 3.789 9.805 3.810 1.00 0.00 N ATOM 933 CA ARG A 65 4.647 10.049 4.956 1.00 0.00 C ATOM 934 C ARG A 65 6.106 9.754 4.600 1.00 0.00 C ATOM 935 O ARG A 65 6.966 10.625 4.717 1.00 0.00 O ATOM 936 CB ARG A 65 4.235 9.183 6.148 1.00 0.00 C ATOM 937 CG ARG A 65 3.409 9.988 7.152 1.00 0.00 C ATOM 938 CD ARG A 65 4.277 11.018 7.877 1.00 0.00 C ATOM 939 NE ARG A 65 4.968 10.382 9.021 1.00 0.00 N ATOM 940 CZ ARG A 65 4.425 10.231 10.236 1.00 0.00 C ATOM 941 NH1 ARG A 65 3.181 10.668 10.473 1.00 0.00 N ATOM 942 NH2 ARG A 65 5.125 9.643 11.215 1.00 0.00 N ATOM 0 H ARG A 65 2.982 9.210 4.000 1.00 0.00 H new ATOM 0 HA ARG A 65 4.541 11.099 5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.656 8.328 5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.124 8.787 6.638 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.594 10.494 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.956 9.314 7.879 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.009 11.439 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.659 11.844 8.228 1.00 0.00 H new ATOM 0 HE ARG A 65 5.917 10.037 8.875 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.647 11.116 9.728 1.00 0.00 H new ATOM 0 HH12 ARG A 65 2.768 10.553 11.398 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.072 9.310 11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 65 4.711 9.528 12.140 1.00 0.00 H new