USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 501 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 83 ASN : amide:sc= -0.287 X(o=-0.34,f=-0.087) USER MOD Set 1.2: A 84 ASN : amide:sc= -0.0512 X(o=-0.34,f=-0.087) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.027) USER MOD Single : A 74 THR OG1 : rot 85:sc= 1.09 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot -79:sc= 0.478 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 HIS :FLIP no HD1:sc= -0.252 F(o=-1.1,f=-0.25) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 SER OG : rot 39:sc= 0.821 USER MOD Single : A 99 ASN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 104 GLN :FLIP amide:sc= -0.257 F(o=-1.1,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 117 N ILE A 46 -6.830 -9.526 -3.838 1.00 0.00 N ATOM 118 CA ILE A 46 -5.625 -9.134 -4.572 1.00 0.00 C ATOM 119 C ILE A 46 -4.344 -9.422 -3.776 1.00 0.00 C ATOM 120 O ILE A 46 -3.250 -9.052 -4.207 1.00 0.00 O ATOM 121 CB ILE A 46 -5.648 -7.638 -4.961 1.00 0.00 C ATOM 122 CG1 ILE A 46 -5.922 -6.758 -3.737 1.00 0.00 C ATOM 123 CG2 ILE A 46 -6.683 -7.386 -6.050 1.00 0.00 C ATOM 124 CD1 ILE A 46 -5.131 -5.468 -3.734 1.00 0.00 C ATOM 0 HA ILE A 46 -5.621 -9.739 -5.479 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.666 -7.373 -5.352 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -6.986 -6.523 -3.699 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.687 -7.321 -2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.686 -6.328 -6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -6.435 -7.977 -6.932 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.670 -7.672 -5.687 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.374 -4.894 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.065 -5.695 -3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.384 -4.884 -4.619 1.00 0.00 H new ATOM 136 N ALA A 47 -4.474 -10.093 -2.625 1.00 0.00 N ATOM 137 CA ALA A 47 -3.314 -10.429 -1.799 1.00 0.00 C ATOM 138 C ALA A 47 -2.348 -11.355 -2.542 1.00 0.00 C ATOM 139 O ALA A 47 -1.163 -11.418 -2.212 1.00 0.00 O ATOM 140 CB ALA A 47 -3.759 -11.070 -0.491 1.00 0.00 C ATOM 0 H ALA A 47 -5.367 -10.411 -2.248 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.786 -9.502 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -2.884 -11.314 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.395 -10.375 0.057 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.318 -11.981 -0.704 1.00 0.00 H new ATOM 146 N ASN A 48 -2.856 -12.064 -3.556 1.00 0.00 N ATOM 147 CA ASN A 48 -2.032 -12.975 -4.350 1.00 0.00 C ATOM 148 C ASN A 48 -1.265 -12.224 -5.444 1.00 0.00 C ATOM 149 O ASN A 48 -0.446 -12.814 -6.152 1.00 0.00 O ATOM 150 CB ASN A 48 -2.899 -14.072 -4.977 1.00 0.00 C ATOM 151 CG ASN A 48 -3.658 -14.876 -3.937 1.00 0.00 C ATOM 152 OD1 ASN A 48 -3.133 -15.838 -3.378 1.00 0.00 O ATOM 153 ND2 ASN A 48 -4.900 -14.484 -3.669 1.00 0.00 N ATOM 0 H ASN A 48 -3.834 -12.023 -3.844 1.00 0.00 H new ATOM 0 HA ASN A 48 -1.305 -13.434 -3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -3.608 -13.619 -5.670 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.267 -14.742 -5.560 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.455 -14.987 -2.977 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -5.297 -13.681 -4.156 1.00 0.00 H new ATOM 160 N PHE A 49 -1.523 -10.918 -5.574 1.00 0.00 N ATOM 161 CA PHE A 49 -0.851 -10.092 -6.570 1.00 0.00 C ATOM 162 C PHE A 49 0.384 -9.402 -5.973 1.00 0.00 C ATOM 163 O PHE A 49 0.721 -8.275 -6.346 1.00 0.00 O ATOM 164 CB PHE A 49 -1.828 -9.049 -7.120 1.00 0.00 C ATOM 165 CG PHE A 49 -2.071 -9.171 -8.598 1.00 0.00 C ATOM 166 CD1 PHE A 49 -3.047 -10.027 -9.086 1.00 0.00 C ATOM 167 CD2 PHE A 49 -1.325 -8.428 -9.499 1.00 0.00 C ATOM 168 CE1 PHE A 49 -3.272 -10.139 -10.445 1.00 0.00 C ATOM 169 CE2 PHE A 49 -1.547 -8.537 -10.858 1.00 0.00 C ATOM 170 CZ PHE A 49 -2.522 -9.393 -11.332 1.00 0.00 C ATOM 0 H PHE A 49 -2.196 -10.413 -4.997 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.515 -10.735 -7.383 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -2.779 -9.142 -6.595 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.442 -8.053 -6.905 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.637 -10.612 -8.397 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.562 -7.756 -9.135 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.034 -10.810 -10.813 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.958 -7.953 -11.550 1.00 0.00 H new ATOM 0 HZ PHE A 49 -2.697 -9.478 -12.394 1.00 0.00 H new ATOM 180 N LEU A 50 1.055 -10.089 -5.047 1.00 0.00 N ATOM 181 CA LEU A 50 2.248 -9.553 -4.398 1.00 0.00 C ATOM 182 C LEU A 50 3.328 -10.630 -4.279 1.00 0.00 C ATOM 183 O LEU A 50 3.155 -11.749 -4.767 1.00 0.00 O ATOM 184 CB LEU A 50 1.890 -9.005 -3.012 1.00 0.00 C ATOM 185 CG LEU A 50 1.792 -7.479 -2.924 1.00 0.00 C ATOM 186 CD1 LEU A 50 0.496 -7.061 -2.245 1.00 0.00 C ATOM 187 CD2 LEU A 50 2.991 -6.909 -2.180 1.00 0.00 C ATOM 0 H LEU A 50 0.789 -11.021 -4.730 1.00 0.00 H new ATOM 0 HA LEU A 50 2.640 -8.741 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.936 -9.434 -2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.639 -9.348 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 50 1.792 -7.078 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.447 -5.973 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.352 -7.436 -2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.464 -7.474 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.904 -5.824 -2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.022 -7.320 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.907 -7.174 -2.708 1.00 0.00 H new ATOM 199 N GLU A 51 4.441 -10.286 -3.628 1.00 0.00 N ATOM 200 CA GLU A 51 5.544 -11.227 -3.447 1.00 0.00 C ATOM 201 C GLU A 51 5.481 -11.886 -2.068 1.00 0.00 C ATOM 202 O GLU A 51 5.206 -11.219 -1.069 1.00 0.00 O ATOM 203 CB GLU A 51 6.887 -10.514 -3.623 1.00 0.00 C ATOM 204 CG GLU A 51 7.785 -11.154 -4.670 1.00 0.00 C ATOM 205 CD GLU A 51 9.252 -11.106 -4.286 1.00 0.00 C ATOM 206 OE1 GLU A 51 9.615 -11.694 -3.245 1.00 0.00 O ATOM 207 OE2 GLU A 51 10.037 -10.477 -5.026 1.00 0.00 O ATOM 0 H GLU A 51 4.601 -9.365 -3.219 1.00 0.00 H new ATOM 0 HA GLU A 51 5.451 -12.004 -4.206 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.704 -9.476 -3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.410 -10.502 -2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.485 -12.192 -4.816 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.646 -10.645 -5.624 1.00 0.00 H new ATOM 214 N PRO A 52 5.738 -13.211 -1.997 1.00 0.00 N ATOM 215 CA PRO A 52 5.711 -13.959 -0.731 1.00 0.00 C ATOM 216 C PRO A 52 6.634 -13.353 0.324 1.00 0.00 C ATOM 217 O PRO A 52 6.233 -13.165 1.473 1.00 0.00 O ATOM 218 CB PRO A 52 6.195 -15.359 -1.126 1.00 0.00 C ATOM 219 CG PRO A 52 5.908 -15.467 -2.583 1.00 0.00 C ATOM 220 CD PRO A 52 6.074 -14.081 -3.142 1.00 0.00 C ATOM 0 HA PRO A 52 4.719 -13.951 -0.279 1.00 0.00 H new ATOM 0 HB2 PRO A 52 7.259 -15.481 -0.923 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.672 -16.131 -0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.592 -16.166 -3.065 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.898 -15.839 -2.755 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.091 -13.908 -3.494 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.410 -13.906 -3.989 1.00 0.00 H new ATOM 228 N GLN A 53 7.867 -13.034 -0.078 1.00 0.00 N ATOM 229 CA GLN A 53 8.840 -12.433 0.834 1.00 0.00 C ATOM 230 C GLN A 53 8.411 -11.020 1.220 1.00 0.00 C ATOM 231 O GLN A 53 8.580 -10.601 2.367 1.00 0.00 O ATOM 232 CB GLN A 53 10.230 -12.398 0.193 1.00 0.00 C ATOM 233 CG GLN A 53 11.037 -13.667 0.414 1.00 0.00 C ATOM 234 CD GLN A 53 11.157 -14.508 -0.843 1.00 0.00 C ATOM 235 OE1 GLN A 53 10.482 -15.526 -0.988 1.00 0.00 O ATOM 236 NE2 GLN A 53 12.020 -14.084 -1.761 1.00 0.00 N ATOM 0 H GLN A 53 8.213 -13.182 -1.026 1.00 0.00 H new ATOM 0 HA GLN A 53 8.884 -13.046 1.734 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.122 -12.229 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.785 -11.550 0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 53 12.034 -13.402 0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.568 -14.259 1.200 1.00 0.00 H new ATOM 0 HE21 GLN A 53 12.560 -13.234 -1.599 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.142 -14.609 -2.627 1.00 0.00 H new ATOM 245 N ALA A 54 7.850 -10.294 0.252 1.00 0.00 N ATOM 246 CA ALA A 54 7.387 -8.930 0.482 1.00 0.00 C ATOM 247 C ALA A 54 6.303 -8.889 1.558 1.00 0.00 C ATOM 248 O ALA A 54 6.316 -8.014 2.422 1.00 0.00 O ATOM 249 CB ALA A 54 6.869 -8.322 -0.814 1.00 0.00 C ATOM 0 H ALA A 54 7.706 -10.631 -0.700 1.00 0.00 H new ATOM 0 HA ALA A 54 8.234 -8.341 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.527 -7.304 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 54 7.669 -8.306 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.039 -8.920 -1.190 1.00 0.00 H new ATOM 255 N LEU A 55 5.369 -9.841 1.500 1.00 0.00 N ATOM 256 CA LEU A 55 4.279 -9.911 2.475 1.00 0.00 C ATOM 257 C LEU A 55 4.822 -10.081 3.896 1.00 0.00 C ATOM 258 O LEU A 55 4.368 -9.409 4.823 1.00 0.00 O ATOM 259 CB LEU A 55 3.326 -11.064 2.138 1.00 0.00 C ATOM 260 CG LEU A 55 2.010 -10.644 1.476 1.00 0.00 C ATOM 261 CD1 LEU A 55 1.963 -11.109 0.028 1.00 0.00 C ATOM 262 CD2 LEU A 55 0.819 -11.190 2.256 1.00 0.00 C ATOM 0 H LEU A 55 5.346 -10.573 0.790 1.00 0.00 H new ATOM 0 HA LEU A 55 3.728 -8.972 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.842 -11.760 1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.097 -11.606 3.056 1.00 0.00 H new ATOM 0 HG LEU A 55 1.955 -9.555 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 55 1.020 -10.800 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.792 -10.665 -0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.044 -12.195 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.107 -10.881 1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.869 -12.279 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.842 -10.801 3.274 1.00 0.00 H new ATOM 274 N GLU A 56 5.797 -10.979 4.058 1.00 0.00 N ATOM 275 CA GLU A 56 6.402 -11.233 5.364 1.00 0.00 C ATOM 276 C GLU A 56 7.019 -9.960 5.945 1.00 0.00 C ATOM 277 O GLU A 56 6.821 -9.646 7.120 1.00 0.00 O ATOM 278 CB GLU A 56 7.470 -12.325 5.255 1.00 0.00 C ATOM 279 CG GLU A 56 7.823 -12.965 6.591 1.00 0.00 C ATOM 280 CD GLU A 56 7.258 -14.365 6.743 1.00 0.00 C ATOM 281 OE1 GLU A 56 6.029 -14.531 6.591 1.00 0.00 O ATOM 282 OE2 GLU A 56 8.045 -15.295 7.015 1.00 0.00 O ATOM 0 H GLU A 56 6.183 -11.541 3.300 1.00 0.00 H new ATOM 0 HA GLU A 56 5.613 -11.570 6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.119 -13.099 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.372 -11.898 4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 56 8.907 -13.003 6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.447 -12.337 7.399 1.00 0.00 H new ATOM 289 N ARG A 57 7.765 -9.229 5.114 1.00 0.00 N ATOM 290 CA ARG A 57 8.408 -7.992 5.543 1.00 0.00 C ATOM 291 C ARG A 57 7.378 -6.876 5.734 1.00 0.00 C ATOM 292 O ARG A 57 7.524 -6.037 6.624 1.00 0.00 O ATOM 293 CB ARG A 57 9.469 -7.569 4.521 1.00 0.00 C ATOM 294 CG ARG A 57 10.069 -6.198 4.785 1.00 0.00 C ATOM 295 CD ARG A 57 9.334 -5.115 4.012 1.00 0.00 C ATOM 296 NE ARG A 57 9.878 -4.943 2.666 1.00 0.00 N ATOM 297 CZ ARG A 57 9.269 -5.346 1.546 1.00 0.00 C ATOM 298 NH1 ARG A 57 8.071 -5.928 1.587 1.00 0.00 N ATOM 299 NH2 ARG A 57 9.866 -5.165 0.375 1.00 0.00 N ATOM 0 H ARG A 57 7.937 -9.475 4.139 1.00 0.00 H new ATOM 0 HA ARG A 57 8.892 -8.172 6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.269 -8.309 4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.023 -7.574 3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.026 -5.979 5.852 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.122 -6.199 4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 57 8.276 -5.370 3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 57 9.402 -4.172 4.554 1.00 0.00 H new ATOM 0 HE ARG A 57 10.784 -4.484 2.575 1.00 0.00 H new ATOM 0 HH11 ARG A 57 7.604 -6.072 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.621 -6.229 0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 57 10.783 -4.721 0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.408 -5.470 -0.484 1.00 0.00 H new ATOM 313 N LEU A 58 6.338 -6.875 4.894 1.00 0.00 N ATOM 314 CA LEU A 58 5.282 -5.864 4.972 1.00 0.00 C ATOM 315 C LEU A 58 4.648 -5.840 6.364 1.00 0.00 C ATOM 316 O LEU A 58 4.306 -4.774 6.877 1.00 0.00 O ATOM 317 CB LEU A 58 4.207 -6.125 3.912 1.00 0.00 C ATOM 318 CG LEU A 58 3.432 -4.887 3.448 1.00 0.00 C ATOM 319 CD1 LEU A 58 4.362 -3.897 2.758 1.00 0.00 C ATOM 320 CD2 LEU A 58 2.291 -5.290 2.522 1.00 0.00 C ATOM 0 H LEU A 58 6.206 -7.563 4.153 1.00 0.00 H new ATOM 0 HA LEU A 58 5.736 -4.891 4.782 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.680 -6.584 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.497 -6.850 4.309 1.00 0.00 H new ATOM 0 HG LEU A 58 3.007 -4.398 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.792 -3.026 2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.141 -3.584 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.819 -4.372 1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.751 -4.399 2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.695 -5.803 1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.610 -5.956 3.052 1.00 0.00 H new ATOM 332 N SER A 59 4.507 -7.018 6.977 1.00 0.00 N ATOM 333 CA SER A 59 3.928 -7.121 8.316 1.00 0.00 C ATOM 334 C SER A 59 4.826 -6.427 9.342 1.00 0.00 C ATOM 335 O SER A 59 4.339 -5.748 10.246 1.00 0.00 O ATOM 336 CB SER A 59 3.729 -8.589 8.705 1.00 0.00 C ATOM 337 OG SER A 59 2.446 -9.053 8.317 1.00 0.00 O ATOM 0 H SER A 59 4.785 -7.910 6.568 1.00 0.00 H new ATOM 0 HA SER A 59 2.957 -6.626 8.306 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.498 -9.201 8.233 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.849 -8.702 9.782 1.00 0.00 H new ATOM 0 HG SER A 59 2.346 -9.993 8.576 1.00 0.00 H new ATOM 343 N ARG A 60 6.142 -6.600 9.189 1.00 0.00 N ATOM 344 CA ARG A 60 7.111 -5.989 10.097 1.00 0.00 C ATOM 345 C ARG A 60 7.078 -4.463 9.995 1.00 0.00 C ATOM 346 O ARG A 60 7.070 -3.771 11.013 1.00 0.00 O ATOM 347 CB ARG A 60 8.524 -6.503 9.798 1.00 0.00 C ATOM 348 CG ARG A 60 9.531 -6.191 10.895 1.00 0.00 C ATOM 349 CD ARG A 60 9.888 -7.434 11.696 1.00 0.00 C ATOM 350 NE ARG A 60 9.999 -7.154 13.129 1.00 0.00 N ATOM 351 CZ ARG A 60 10.045 -8.097 14.074 1.00 0.00 C ATOM 352 NH1 ARG A 60 9.999 -9.387 13.748 1.00 0.00 N ATOM 353 NH2 ARG A 60 10.141 -7.748 15.352 1.00 0.00 N ATOM 0 H ARG A 60 6.559 -7.159 8.444 1.00 0.00 H new ATOM 0 HA ARG A 60 6.838 -6.270 11.114 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.485 -7.582 9.649 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.871 -6.064 8.863 1.00 0.00 H new ATOM 0 HG2 ARG A 60 10.434 -5.771 10.452 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.120 -5.433 11.562 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.129 -8.199 11.535 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.832 -7.840 11.332 1.00 0.00 H new ATOM 0 HE ARG A 60 10.044 -6.179 13.424 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.928 -9.663 12.769 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.035 -10.099 14.478 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.179 -6.762 15.610 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.176 -8.466 16.076 1.00 0.00 H new ATOM 367 N VAL A 61 7.055 -3.945 8.764 1.00 0.00 N ATOM 368 CA VAL A 61 7.017 -2.499 8.545 1.00 0.00 C ATOM 369 C VAL A 61 5.675 -1.907 8.985 1.00 0.00 C ATOM 370 O VAL A 61 5.636 -0.831 9.581 1.00 0.00 O ATOM 371 CB VAL A 61 7.308 -2.117 7.072 1.00 0.00 C ATOM 372 CG1 VAL A 61 6.266 -2.695 6.124 1.00 0.00 C ATOM 373 CG2 VAL A 61 7.395 -0.603 6.923 1.00 0.00 C ATOM 0 H VAL A 61 7.062 -4.502 7.910 1.00 0.00 H new ATOM 0 HA VAL A 61 7.810 -2.074 9.160 1.00 0.00 H new ATOM 0 HB VAL A 61 8.270 -2.551 6.800 1.00 0.00 H new ATOM 0 HG11 VAL A 61 6.505 -2.405 5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 61 6.266 -3.782 6.203 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.281 -2.312 6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 61 7.600 -0.351 5.883 1.00 0.00 H new ATOM 0 HG22 VAL A 61 6.450 -0.153 7.226 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.198 -0.221 7.554 1.00 0.00 H new ATOM 383 N ALA A 62 4.579 -2.617 8.694 1.00 0.00 N ATOM 384 CA ALA A 62 3.239 -2.160 9.072 1.00 0.00 C ATOM 385 C ALA A 62 3.109 -2.002 10.588 1.00 0.00 C ATOM 386 O ALA A 62 2.364 -1.144 11.065 1.00 0.00 O ATOM 387 CB ALA A 62 2.178 -3.123 8.556 1.00 0.00 C ATOM 0 H ALA A 62 4.595 -3.509 8.199 1.00 0.00 H new ATOM 0 HA ALA A 62 3.085 -1.183 8.614 1.00 0.00 H new ATOM 0 HB1 ALA A 62 1.190 -2.766 8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.237 -3.181 7.469 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.346 -4.112 8.982 1.00 0.00 H new ATOM 393 N LEU A 63 3.838 -2.831 11.341 1.00 0.00 N ATOM 394 CA LEU A 63 3.804 -2.777 12.803 1.00 0.00 C ATOM 395 C LEU A 63 4.391 -1.463 13.314 1.00 0.00 C ATOM 396 O LEU A 63 3.940 -0.925 14.325 1.00 0.00 O ATOM 397 CB LEU A 63 4.577 -3.956 13.402 1.00 0.00 C ATOM 398 CG LEU A 63 3.876 -5.314 13.301 1.00 0.00 C ATOM 399 CD1 LEU A 63 4.877 -6.450 13.464 1.00 0.00 C ATOM 400 CD2 LEU A 63 2.769 -5.421 14.341 1.00 0.00 C ATOM 0 H LEU A 63 4.458 -3.546 10.961 1.00 0.00 H new ATOM 0 HA LEU A 63 2.762 -2.839 13.115 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.544 -4.026 12.904 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.774 -3.744 14.453 1.00 0.00 H new ATOM 0 HG LEU A 63 3.427 -5.395 12.311 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.358 -7.406 13.389 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.632 -6.385 12.681 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.358 -6.374 14.439 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.282 -6.392 14.255 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.196 -5.316 15.339 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.036 -4.631 14.175 1.00 0.00 H new ATOM 412 N VAL A 64 5.397 -0.952 12.607 1.00 0.00 N ATOM 413 CA VAL A 64 6.045 0.300 12.985 1.00 0.00 C ATOM 414 C VAL A 64 5.360 1.490 12.316 1.00 0.00 C ATOM 415 O VAL A 64 5.079 2.500 12.963 1.00 0.00 O ATOM 416 CB VAL A 64 7.549 0.312 12.622 1.00 0.00 C ATOM 417 CG1 VAL A 64 8.353 0.967 13.733 1.00 0.00 C ATOM 418 CG2 VAL A 64 8.072 -1.094 12.346 1.00 0.00 C ATOM 0 H VAL A 64 5.781 -1.387 11.768 1.00 0.00 H new ATOM 0 HA VAL A 64 5.952 0.382 14.068 1.00 0.00 H new ATOM 0 HB VAL A 64 7.666 0.893 11.707 1.00 0.00 H new ATOM 0 HG11 VAL A 64 9.410 0.969 13.465 1.00 0.00 H new ATOM 0 HG12 VAL A 64 8.012 1.993 13.873 1.00 0.00 H new ATOM 0 HG13 VAL A 64 8.215 0.410 14.659 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.131 -1.045 12.095 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.938 -1.713 13.233 1.00 0.00 H new ATOM 0 HG23 VAL A 64 7.521 -1.530 11.513 1.00 0.00 H new ATOM 428 N ARG A 65 5.088 1.359 11.017 1.00 0.00 N ATOM 429 CA ARG A 65 4.429 2.413 10.252 1.00 0.00 C ATOM 430 C ARG A 65 3.394 1.813 9.302 1.00 0.00 C ATOM 431 O ARG A 65 3.695 1.514 8.144 1.00 0.00 O ATOM 432 CB ARG A 65 5.462 3.233 9.473 1.00 0.00 C ATOM 433 CG ARG A 65 6.320 4.126 10.358 1.00 0.00 C ATOM 434 CD ARG A 65 7.779 3.700 10.336 1.00 0.00 C ATOM 435 NE ARG A 65 8.477 4.055 11.572 1.00 0.00 N ATOM 436 CZ ARG A 65 8.832 5.302 11.903 1.00 0.00 C ATOM 437 NH1 ARG A 65 8.539 6.324 11.101 1.00 0.00 N ATOM 438 NH2 ARG A 65 9.480 5.526 13.041 1.00 0.00 N ATOM 0 H ARG A 65 5.316 0.528 10.472 1.00 0.00 H new ATOM 0 HA ARG A 65 3.915 3.077 10.947 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.110 2.554 8.918 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.945 3.851 8.739 1.00 0.00 H new ATOM 0 HG2 ARG A 65 6.237 5.160 10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 65 5.946 4.092 11.381 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.839 2.622 10.184 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.280 4.170 9.490 1.00 0.00 H new ATOM 0 HE ARG A 65 8.708 3.304 12.223 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.040 6.159 10.227 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.813 7.271 11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.706 4.748 13.661 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.751 6.476 13.295 1.00 0.00 H new ATOM 452 N ARG A 66 2.171 1.634 9.807 1.00 0.00 N ATOM 453 CA ARG A 66 1.078 1.066 9.014 1.00 0.00 C ATOM 454 C ARG A 66 0.820 1.883 7.746 1.00 0.00 C ATOM 455 O ARG A 66 0.414 1.332 6.723 1.00 0.00 O ATOM 456 CB ARG A 66 -0.207 0.971 9.847 1.00 0.00 C ATOM 457 CG ARG A 66 -0.673 2.301 10.422 1.00 0.00 C ATOM 458 CD ARG A 66 -1.115 2.157 11.869 1.00 0.00 C ATOM 459 NE ARG A 66 -1.739 3.380 12.377 1.00 0.00 N ATOM 460 CZ ARG A 66 -2.392 3.461 13.539 1.00 0.00 C ATOM 461 NH1 ARG A 66 -2.503 2.395 14.329 1.00 0.00 N ATOM 462 NH2 ARG A 66 -2.931 4.616 13.914 1.00 0.00 N ATOM 0 H ARG A 66 1.912 1.875 10.764 1.00 0.00 H new ATOM 0 HA ARG A 66 1.381 0.063 8.716 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -1.001 0.558 9.225 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -0.046 0.270 10.666 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.135 3.030 10.358 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.499 2.688 9.825 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.819 1.329 11.952 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.254 1.906 12.488 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.671 4.223 11.807 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -2.087 1.507 14.048 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.004 2.467 15.215 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.845 5.437 13.315 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.431 4.682 14.801 1.00 0.00 H new ATOM 476 N ASP A 67 1.053 3.197 7.825 1.00 0.00 N ATOM 477 CA ASP A 67 0.838 4.094 6.687 1.00 0.00 C ATOM 478 C ASP A 67 1.612 3.627 5.453 1.00 0.00 C ATOM 479 O ASP A 67 1.122 3.746 4.328 1.00 0.00 O ATOM 480 CB ASP A 67 1.256 5.524 7.046 1.00 0.00 C ATOM 481 CG ASP A 67 0.084 6.376 7.493 1.00 0.00 C ATOM 482 OD1 ASP A 67 -0.763 6.717 6.641 1.00 0.00 O ATOM 483 OD2 ASP A 67 0.012 6.701 8.697 1.00 0.00 O ATOM 0 H ASP A 67 1.391 3.663 8.667 1.00 0.00 H new ATOM 0 HA ASP A 67 -0.226 4.076 6.452 1.00 0.00 H new ATOM 0 HB2 ASP A 67 2.002 5.493 7.840 1.00 0.00 H new ATOM 0 HB3 ASP A 67 1.730 5.989 6.181 1.00 0.00 H new ATOM 488 N ARG A 68 2.815 3.092 5.666 1.00 0.00 N ATOM 489 CA ARG A 68 3.639 2.609 4.564 1.00 0.00 C ATOM 490 C ARG A 68 2.976 1.414 3.882 1.00 0.00 C ATOM 491 O ARG A 68 2.834 1.390 2.661 1.00 0.00 O ATOM 492 CB ARG A 68 5.034 2.208 5.062 1.00 0.00 C ATOM 493 CG ARG A 68 5.609 3.115 6.143 1.00 0.00 C ATOM 494 CD ARG A 68 5.805 4.539 5.645 1.00 0.00 C ATOM 495 NE ARG A 68 7.134 4.736 5.065 1.00 0.00 N ATOM 496 CZ ARG A 68 8.269 4.739 5.773 1.00 0.00 C ATOM 497 NH1 ARG A 68 8.239 4.571 7.094 1.00 0.00 N ATOM 498 NH2 ARG A 68 9.435 4.910 5.160 1.00 0.00 N ATOM 0 H ARG A 68 3.237 2.984 6.588 1.00 0.00 H new ATOM 0 HA ARG A 68 3.742 3.420 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.988 1.190 5.448 1.00 0.00 H new ATOM 0 HB3 ARG A 68 5.719 2.197 4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 68 4.942 3.121 7.005 1.00 0.00 H new ATOM 0 HG3 ARG A 68 6.564 2.715 6.482 1.00 0.00 H new ATOM 0 HD2 ARG A 68 5.045 4.770 4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 68 5.663 5.235 6.471 1.00 0.00 H new ATOM 0 HE ARG A 68 7.199 4.880 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 68 7.347 4.439 7.571 1.00 0.00 H new ATOM 0 HH12 ARG A 68 9.108 4.574 7.628 1.00 0.00 H new ATOM 0 HH21 ARG A 68 9.465 5.039 4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 68 10.300 4.912 5.701 1.00 0.00 H new ATOM 512 N ALA A 69 2.555 0.435 4.687 1.00 0.00 N ATOM 513 CA ALA A 69 1.891 -0.763 4.171 1.00 0.00 C ATOM 514 C ALA A 69 0.533 -0.426 3.559 1.00 0.00 C ATOM 515 O ALA A 69 0.116 -1.043 2.579 1.00 0.00 O ATOM 516 CB ALA A 69 1.721 -1.796 5.277 1.00 0.00 C ATOM 0 H ALA A 69 2.663 0.450 5.701 1.00 0.00 H new ATOM 0 HA ALA A 69 2.523 -1.180 3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 69 1.226 -2.680 4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 69 2.699 -2.074 5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 69 1.116 -1.374 6.079 1.00 0.00 H new ATOM 522 N GLN A 70 -0.149 0.555 4.151 1.00 0.00 N ATOM 523 CA GLN A 70 -1.464 0.982 3.680 1.00 0.00 C ATOM 524 C GLN A 70 -1.400 1.478 2.241 1.00 0.00 C ATOM 525 O GLN A 70 -2.214 1.086 1.405 1.00 0.00 O ATOM 526 CB GLN A 70 -2.016 2.086 4.582 1.00 0.00 C ATOM 527 CG GLN A 70 -3.433 1.825 5.063 1.00 0.00 C ATOM 528 CD GLN A 70 -4.481 2.283 4.064 1.00 0.00 C ATOM 529 OE1 GLN A 70 -5.334 1.502 3.643 1.00 0.00 O ATOM 530 NE2 GLN A 70 -4.423 3.554 3.680 1.00 0.00 N ATOM 0 H GLN A 70 0.191 1.071 4.962 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.128 0.119 3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -1.362 2.198 5.447 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -1.993 3.032 4.041 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -3.558 0.759 5.253 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -3.591 2.338 6.012 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -3.699 4.167 4.054 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.103 3.916 3.011 1.00 0.00 H new ATOM 539 N ALA A 71 -0.426 2.340 1.957 1.00 0.00 N ATOM 540 CA ALA A 71 -0.257 2.882 0.615 1.00 0.00 C ATOM 541 C ALA A 71 0.200 1.800 -0.363 1.00 0.00 C ATOM 542 O ALA A 71 -0.137 1.851 -1.544 1.00 0.00 O ATOM 543 CB ALA A 71 0.725 4.042 0.631 1.00 0.00 C ATOM 0 H ALA A 71 0.255 2.676 2.638 1.00 0.00 H new ATOM 0 HA ALA A 71 -1.224 3.251 0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.840 4.435 -0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.349 4.828 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 71 1.691 3.696 0.998 1.00 0.00 H new ATOM 549 N VAL A 72 0.958 0.816 0.132 1.00 0.00 N ATOM 550 CA VAL A 72 1.441 -0.276 -0.715 1.00 0.00 C ATOM 551 C VAL A 72 0.286 -1.194 -1.125 1.00 0.00 C ATOM 552 O VAL A 72 0.140 -1.528 -2.301 1.00 0.00 O ATOM 553 CB VAL A 72 2.533 -1.118 -0.014 1.00 0.00 C ATOM 554 CG1 VAL A 72 3.064 -2.193 -0.953 1.00 0.00 C ATOM 555 CG2 VAL A 72 3.669 -0.233 0.482 1.00 0.00 C ATOM 0 H VAL A 72 1.248 0.754 1.108 1.00 0.00 H new ATOM 0 HA VAL A 72 1.879 0.185 -1.600 1.00 0.00 H new ATOM 0 HB VAL A 72 2.082 -1.605 0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 72 3.831 -2.775 -0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 72 2.248 -2.851 -1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.494 -1.723 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 72 4.423 -0.849 0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 72 4.119 0.289 -0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 72 3.279 0.495 1.193 1.00 0.00 H new ATOM 565 N GLU A 73 -0.535 -1.590 -0.147 1.00 0.00 N ATOM 566 CA GLU A 73 -1.682 -2.462 -0.410 1.00 0.00 C ATOM 567 C GLU A 73 -2.738 -1.735 -1.241 1.00 0.00 C ATOM 568 O GLU A 73 -3.323 -2.310 -2.160 1.00 0.00 O ATOM 569 CB GLU A 73 -2.298 -2.964 0.905 1.00 0.00 C ATOM 570 CG GLU A 73 -2.868 -1.862 1.791 1.00 0.00 C ATOM 571 CD GLU A 73 -3.486 -2.400 3.068 1.00 0.00 C ATOM 572 OE1 GLU A 73 -2.736 -2.941 3.909 1.00 0.00 O ATOM 573 OE2 GLU A 73 -4.719 -2.283 3.226 1.00 0.00 O ATOM 0 H GLU A 73 -0.426 -1.321 0.831 1.00 0.00 H new ATOM 0 HA GLU A 73 -1.325 -3.322 -0.977 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -3.091 -3.675 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -1.537 -3.507 1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -2.075 -1.158 2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -3.622 -1.306 1.233 1.00 0.00 H new ATOM 580 N THR A 74 -2.966 -0.462 -0.916 1.00 0.00 N ATOM 581 CA THR A 74 -3.942 0.355 -1.633 1.00 0.00 C ATOM 582 C THR A 74 -3.444 0.675 -3.046 1.00 0.00 C ATOM 583 O THR A 74 -4.237 0.787 -3.981 1.00 0.00 O ATOM 584 CB THR A 74 -4.235 1.644 -0.855 1.00 0.00 C ATOM 585 OG1 THR A 74 -4.745 1.344 0.433 1.00 0.00 O ATOM 586 CG2 THR A 74 -5.237 2.551 -1.541 1.00 0.00 C ATOM 0 H THR A 74 -2.486 0.025 -0.159 1.00 0.00 H new ATOM 0 HA THR A 74 -4.869 -0.211 -1.720 1.00 0.00 H new ATOM 0 HB THR A 74 -3.280 2.166 -0.796 1.00 0.00 H new ATOM 0 HG1 THR A 74 -4.001 1.188 1.051 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.396 3.443 -0.934 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.855 2.841 -2.520 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.182 2.022 -1.663 1.00 0.00 H new ATOM 594 N TYR A 75 -2.124 0.803 -3.194 1.00 0.00 N ATOM 595 CA TYR A 75 -1.513 1.089 -4.485 1.00 0.00 C ATOM 596 C TYR A 75 -1.727 -0.084 -5.445 1.00 0.00 C ATOM 597 O TYR A 75 -2.021 0.113 -6.625 1.00 0.00 O ATOM 598 CB TYR A 75 -0.018 1.364 -4.284 1.00 0.00 C ATOM 599 CG TYR A 75 0.823 1.248 -5.531 1.00 0.00 C ATOM 600 CD1 TYR A 75 1.249 0.008 -5.987 1.00 0.00 C ATOM 601 CD2 TYR A 75 1.200 2.376 -6.244 1.00 0.00 C ATOM 602 CE1 TYR A 75 2.029 -0.105 -7.116 1.00 0.00 C ATOM 603 CE2 TYR A 75 1.978 2.273 -7.377 1.00 0.00 C ATOM 604 CZ TYR A 75 2.391 1.030 -7.811 1.00 0.00 C ATOM 605 OH TYR A 75 3.171 0.923 -8.941 1.00 0.00 O ATOM 0 H TYR A 75 -1.457 0.712 -2.428 1.00 0.00 H new ATOM 0 HA TYR A 75 -1.981 1.970 -4.924 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.100 2.368 -3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 75 0.367 0.669 -3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 75 0.964 -0.883 -5.447 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.879 3.350 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 75 2.356 -1.077 -7.455 1.00 0.00 H new ATOM 0 HE2 TYR A 75 2.263 3.161 -7.922 1.00 0.00 H new ATOM 0 HH TYR A 75 3.334 1.815 -9.311 1.00 0.00 H new ATOM 615 N LEU A 76 -1.579 -1.305 -4.923 1.00 0.00 N ATOM 616 CA LEU A 76 -1.757 -2.517 -5.722 1.00 0.00 C ATOM 617 C LEU A 76 -3.170 -2.598 -6.301 1.00 0.00 C ATOM 618 O LEU A 76 -3.341 -2.886 -7.486 1.00 0.00 O ATOM 619 CB LEU A 76 -1.475 -3.762 -4.872 1.00 0.00 C ATOM 620 CG LEU A 76 -1.612 -5.101 -5.608 1.00 0.00 C ATOM 621 CD1 LEU A 76 -0.528 -5.257 -6.666 1.00 0.00 C ATOM 622 CD2 LEU A 76 -1.561 -6.256 -4.620 1.00 0.00 C ATOM 0 H LEU A 76 -1.336 -1.479 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.048 -2.476 -6.549 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.464 -3.688 -4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -2.155 -3.763 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.579 -5.114 -6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -0.649 -6.215 -7.172 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -0.610 -4.449 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 76 0.452 -5.219 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -1.660 -7.199 -5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.609 -6.239 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.378 -6.159 -3.905 1.00 0.00 H new ATOM 634 N LYS A 77 -4.178 -2.337 -5.464 1.00 0.00 N ATOM 635 CA LYS A 77 -5.571 -2.381 -5.912 1.00 0.00 C ATOM 636 C LYS A 77 -5.854 -1.268 -6.921 1.00 0.00 C ATOM 637 O LYS A 77 -6.637 -1.453 -7.852 1.00 0.00 O ATOM 638 CB LYS A 77 -6.537 -2.285 -4.721 1.00 0.00 C ATOM 639 CG LYS A 77 -6.466 -0.969 -3.960 1.00 0.00 C ATOM 640 CD LYS A 77 -7.827 -0.566 -3.412 1.00 0.00 C ATOM 641 CE LYS A 77 -8.031 0.939 -3.472 1.00 0.00 C ATOM 642 NZ LYS A 77 -9.449 1.320 -3.218 1.00 0.00 N ATOM 0 H LYS A 77 -4.057 -2.095 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 77 -5.732 -3.340 -6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -7.555 -2.428 -5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -6.326 -3.102 -4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -5.755 -1.060 -3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -6.092 -0.186 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -8.611 -1.063 -3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -7.920 -0.905 -2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -7.388 1.422 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -7.726 1.308 -4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -9.545 2.354 -3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -10.060 0.881 -3.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -9.733 0.991 -2.273 1.00 0.00 H new ATOM 656 N LYS A 78 -5.202 -0.117 -6.737 1.00 0.00 N ATOM 657 CA LYS A 78 -5.375 1.020 -7.639 1.00 0.00 C ATOM 658 C LYS A 78 -4.859 0.686 -9.037 1.00 0.00 C ATOM 659 O LYS A 78 -5.526 0.963 -10.031 1.00 0.00 O ATOM 660 CB LYS A 78 -4.642 2.253 -7.096 1.00 0.00 C ATOM 661 CG LYS A 78 -5.476 3.526 -7.128 1.00 0.00 C ATOM 662 CD LYS A 78 -6.275 3.702 -5.846 1.00 0.00 C ATOM 663 CE LYS A 78 -5.413 4.257 -4.720 1.00 0.00 C ATOM 664 NZ LYS A 78 -5.239 5.734 -4.822 1.00 0.00 N ATOM 0 H LYS A 78 -4.550 0.050 -5.971 1.00 0.00 H new ATOM 0 HA LYS A 78 -6.441 1.240 -7.703 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -4.333 2.058 -6.069 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.734 2.410 -7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -4.823 4.387 -7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -6.155 3.496 -7.980 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -7.113 4.374 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -6.696 2.743 -5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.869 4.012 -3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.436 3.775 -4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -4.646 6.069 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.781 5.968 -5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.169 6.197 -4.776 1.00 0.00 H new ATOM 678 N LEU A 79 -3.667 0.089 -9.103 1.00 0.00 N ATOM 679 CA LEU A 79 -3.062 -0.281 -10.382 1.00 0.00 C ATOM 680 C LEU A 79 -3.863 -1.379 -11.078 1.00 0.00 C ATOM 681 O LEU A 79 -4.152 -1.281 -12.270 1.00 0.00 O ATOM 682 CB LEU A 79 -1.615 -0.739 -10.180 1.00 0.00 C ATOM 683 CG LEU A 79 -0.550 0.263 -10.632 1.00 0.00 C ATOM 684 CD1 LEU A 79 -0.514 1.462 -9.696 1.00 0.00 C ATOM 685 CD2 LEU A 79 0.817 -0.407 -10.704 1.00 0.00 C ATOM 0 H LEU A 79 -3.103 -0.148 -8.287 1.00 0.00 H new ATOM 0 HA LEU A 79 -3.070 0.604 -11.019 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -1.463 -0.956 -9.123 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.467 -1.673 -10.722 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.810 0.617 -11.630 1.00 0.00 H new ATOM 0 HD11 LEU A 79 0.249 2.164 -10.033 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.486 1.955 -9.698 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -0.279 1.128 -8.686 1.00 0.00 H new ATOM 0 HD21 LEU A 79 1.562 0.320 -11.027 1.00 0.00 H new ATOM 0 HD22 LEU A 79 1.087 -0.790 -9.720 1.00 0.00 H new ATOM 0 HD23 LEU A 79 0.781 -1.231 -11.417 1.00 0.00 H new ATOM 697 N ILE A 80 -4.224 -2.421 -10.331 1.00 0.00 N ATOM 698 CA ILE A 80 -4.994 -3.528 -10.893 1.00 0.00 C ATOM 699 C ILE A 80 -6.388 -3.061 -11.323 1.00 0.00 C ATOM 700 O ILE A 80 -6.905 -3.500 -12.352 1.00 0.00 O ATOM 701 CB ILE A 80 -5.128 -4.700 -9.893 1.00 0.00 C ATOM 702 CG1 ILE A 80 -3.743 -5.183 -9.445 1.00 0.00 C ATOM 703 CG2 ILE A 80 -5.913 -5.846 -10.518 1.00 0.00 C ATOM 704 CD1 ILE A 80 -3.766 -6.005 -8.172 1.00 0.00 C ATOM 0 H ILE A 80 -3.997 -2.521 -9.342 1.00 0.00 H new ATOM 0 HA ILE A 80 -4.447 -3.883 -11.767 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.671 -4.346 -9.017 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.300 -5.778 -10.243 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.097 -4.318 -9.297 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -5.998 -6.662 -9.801 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.909 -5.498 -10.792 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.394 -6.199 -11.410 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -2.751 -6.311 -7.918 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -4.179 -5.406 -7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -4.385 -6.890 -8.321 1.00 0.00 H new ATOM 716 N ALA A 81 -6.988 -2.167 -10.532 1.00 0.00 N ATOM 717 CA ALA A 81 -8.319 -1.643 -10.836 1.00 0.00 C ATOM 718 C ALA A 81 -8.293 -0.674 -12.020 1.00 0.00 C ATOM 719 O ALA A 81 -9.263 -0.590 -12.775 1.00 0.00 O ATOM 720 CB ALA A 81 -8.920 -0.965 -9.611 1.00 0.00 C ATOM 0 H ALA A 81 -6.573 -1.793 -9.679 1.00 0.00 H new ATOM 0 HA ALA A 81 -8.946 -2.490 -11.116 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -9.910 -0.581 -9.857 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -9.002 -1.687 -8.799 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -8.278 -0.141 -9.300 1.00 0.00 H new ATOM 726 N THR A 82 -7.187 0.056 -12.183 1.00 0.00 N ATOM 727 CA THR A 82 -7.062 1.012 -13.284 1.00 0.00 C ATOM 728 C THR A 82 -6.759 0.301 -14.599 1.00 0.00 C ATOM 729 O THR A 82 -7.531 0.394 -15.555 1.00 0.00 O ATOM 730 CB THR A 82 -5.969 2.050 -12.995 1.00 0.00 C ATOM 731 OG1 THR A 82 -4.750 1.420 -12.633 1.00 0.00 O ATOM 732 CG2 THR A 82 -6.334 3.017 -11.890 1.00 0.00 C ATOM 0 H THR A 82 -6.372 0.004 -11.572 1.00 0.00 H new ATOM 0 HA THR A 82 -8.019 1.526 -13.375 1.00 0.00 H new ATOM 0 HB THR A 82 -5.859 2.610 -13.923 1.00 0.00 H new ATOM 0 HG1 THR A 82 -4.793 1.138 -11.696 1.00 0.00 H new ATOM 0 HG21 THR A 82 -5.517 3.722 -11.739 1.00 0.00 H new ATOM 0 HG22 THR A 82 -7.237 3.562 -12.167 1.00 0.00 H new ATOM 0 HG23 THR A 82 -6.512 2.465 -10.967 1.00 0.00 H new ATOM 740 N ASN A 83 -5.625 -0.397 -14.645 1.00 0.00 N ATOM 741 CA ASN A 83 -5.211 -1.112 -15.853 1.00 0.00 C ATOM 742 C ASN A 83 -3.946 -1.948 -15.627 1.00 0.00 C ATOM 743 O ASN A 83 -3.786 -3.006 -16.237 1.00 0.00 O ATOM 744 CB ASN A 83 -4.968 -0.121 -16.997 1.00 0.00 C ATOM 745 CG ASN A 83 -3.905 0.915 -16.668 1.00 0.00 C ATOM 746 OD1 ASN A 83 -2.730 0.731 -16.980 1.00 0.00 O ATOM 747 ND2 ASN A 83 -4.312 2.011 -16.034 1.00 0.00 N ATOM 0 H ASN A 83 -4.977 -0.483 -13.862 1.00 0.00 H new ATOM 0 HA ASN A 83 -6.021 -1.793 -16.115 1.00 0.00 H new ATOM 0 HB2 ASN A 83 -4.668 -0.671 -17.889 1.00 0.00 H new ATOM 0 HB3 ASN A 83 -5.902 0.388 -17.235 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -3.640 2.738 -15.789 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -5.297 2.125 -15.793 1.00 0.00 H new ATOM 754 N ASN A 84 -3.047 -1.460 -14.765 1.00 0.00 N ATOM 755 CA ASN A 84 -1.790 -2.151 -14.472 1.00 0.00 C ATOM 756 C ASN A 84 -2.038 -3.542 -13.899 1.00 0.00 C ATOM 757 O ASN A 84 -2.174 -3.718 -12.686 1.00 0.00 O ATOM 758 CB ASN A 84 -0.950 -1.334 -13.494 1.00 0.00 C ATOM 759 CG ASN A 84 -0.114 -0.276 -14.189 1.00 0.00 C ATOM 760 OD1 ASN A 84 1.111 -0.384 -14.256 1.00 0.00 O ATOM 761 ND2 ASN A 84 -0.772 0.753 -14.711 1.00 0.00 N ATOM 0 H ASN A 84 -3.169 -0.584 -14.257 1.00 0.00 H new ATOM 0 HA ASN A 84 -1.248 -2.260 -15.411 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -1.607 -0.854 -12.768 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -0.294 -2.003 -12.937 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -0.262 1.494 -15.191 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.788 0.802 -14.632 1.00 0.00 H new ATOM 768 N VAL A 85 -2.089 -4.523 -14.789 1.00 0.00 N ATOM 769 CA VAL A 85 -2.314 -5.912 -14.402 1.00 0.00 C ATOM 770 C VAL A 85 -1.386 -6.855 -15.181 1.00 0.00 C ATOM 771 O VAL A 85 -1.702 -8.029 -15.386 1.00 0.00 O ATOM 772 CB VAL A 85 -3.788 -6.328 -14.628 1.00 0.00 C ATOM 773 CG1 VAL A 85 -4.074 -7.669 -13.970 1.00 0.00 C ATOM 774 CG2 VAL A 85 -4.744 -5.265 -14.098 1.00 0.00 C ATOM 0 H VAL A 85 -1.977 -4.382 -15.793 1.00 0.00 H new ATOM 0 HA VAL A 85 -2.090 -5.992 -13.338 1.00 0.00 H new ATOM 0 HB VAL A 85 -3.947 -6.426 -15.702 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -5.115 -7.943 -14.140 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -3.423 -8.431 -14.399 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -3.889 -7.595 -12.898 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -5.773 -5.583 -14.270 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -4.580 -5.128 -13.029 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -4.564 -4.323 -14.616 1.00 0.00 H new ATOM 784 N THR A 86 -0.232 -6.334 -15.606 1.00 0.00 N ATOM 785 CA THR A 86 0.744 -7.127 -16.352 1.00 0.00 C ATOM 786 C THR A 86 1.769 -7.778 -15.417 1.00 0.00 C ATOM 787 O THR A 86 2.480 -8.701 -15.818 1.00 0.00 O ATOM 788 CB THR A 86 1.463 -6.254 -17.387 1.00 0.00 C ATOM 789 OG1 THR A 86 2.116 -5.162 -16.760 1.00 0.00 O ATOM 790 CG2 THR A 86 0.537 -5.691 -18.445 1.00 0.00 C ATOM 0 H THR A 86 0.048 -5.366 -15.445 1.00 0.00 H new ATOM 0 HA THR A 86 0.201 -7.920 -16.866 1.00 0.00 H new ATOM 0 HB THR A 86 2.181 -6.916 -17.871 1.00 0.00 H new ATOM 0 HG1 THR A 86 2.570 -4.619 -17.438 1.00 0.00 H new ATOM 0 HG21 THR A 86 1.111 -5.083 -19.145 1.00 0.00 H new ATOM 0 HG22 THR A 86 0.059 -6.510 -18.983 1.00 0.00 H new ATOM 0 HG23 THR A 86 -0.226 -5.074 -17.970 1.00 0.00 H new ATOM 798 N HIS A 87 1.846 -7.290 -14.175 1.00 0.00 N ATOM 799 CA HIS A 87 2.790 -7.828 -13.199 1.00 0.00 C ATOM 800 C HIS A 87 2.311 -7.581 -11.767 1.00 0.00 C ATOM 801 O HIS A 87 1.223 -7.044 -11.549 1.00 0.00 O ATOM 802 CB HIS A 87 4.178 -7.205 -13.407 1.00 0.00 C ATOM 803 CG HIS A 87 4.228 -5.721 -13.179 1.00 0.00 C ATOM 804 ND1 HIS A 87 3.888 -4.971 -12.099 1.00 0.00 N flip ATOM 805 CD2 HIS A 87 4.679 -4.830 -14.129 1.00 0.00 C flip ATOM 806 CE1 HIS A 87 4.140 -3.660 -12.416 1.00 0.00 C flip ATOM 807 NE2 HIS A 87 4.618 -3.602 -13.646 1.00 0.00 N flip ATOM 0 H HIS A 87 1.267 -6.526 -13.826 1.00 0.00 H new ATOM 0 HA HIS A 87 2.854 -8.905 -13.351 1.00 0.00 H new ATOM 0 HB2 HIS A 87 4.885 -7.689 -12.733 1.00 0.00 H new ATOM 0 HB3 HIS A 87 4.510 -7.416 -14.423 1.00 0.00 H new ATOM 0 HD2 HIS A 87 5.028 -5.095 -15.116 1.00 0.00 H new ATOM 0 HE1 HIS A 87 3.975 -2.814 -11.766 1.00 0.00 H new ATOM 0 HE2 HIS A 87 4.893 -2.753 -14.139 1.00 0.00 H new ATOM 816 N LYS A 88 3.139 -7.971 -10.798 1.00 0.00 N ATOM 817 CA LYS A 88 2.819 -7.786 -9.384 1.00 0.00 C ATOM 818 C LYS A 88 3.850 -6.876 -8.717 1.00 0.00 C ATOM 819 O LYS A 88 4.774 -6.389 -9.372 1.00 0.00 O ATOM 820 CB LYS A 88 2.778 -9.138 -8.663 1.00 0.00 C ATOM 821 CG LYS A 88 1.836 -10.151 -9.295 1.00 0.00 C ATOM 822 CD LYS A 88 2.431 -11.550 -9.267 1.00 0.00 C ATOM 823 CE LYS A 88 1.354 -12.620 -9.160 1.00 0.00 C ATOM 824 NZ LYS A 88 1.888 -13.897 -8.605 1.00 0.00 N ATOM 0 H LYS A 88 4.040 -8.419 -10.968 1.00 0.00 H new ATOM 0 HA LYS A 88 1.837 -7.318 -9.315 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.784 -9.557 -8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 88 2.479 -8.976 -7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.885 -10.147 -8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.627 -9.863 -10.325 1.00 0.00 H new ATOM 0 HD2 LYS A 88 3.018 -11.714 -10.171 1.00 0.00 H new ATOM 0 HD3 LYS A 88 3.115 -11.637 -8.423 1.00 0.00 H new ATOM 0 HE2 LYS A 88 0.546 -12.258 -8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.926 -12.804 -10.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 1.122 -14.598 -8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 2.642 -14.256 -9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.273 -13.728 -7.654 1.00 0.00 H new ATOM 838 N ILE A 89 3.693 -6.655 -7.413 1.00 0.00 N ATOM 839 CA ILE A 89 4.620 -5.809 -6.670 1.00 0.00 C ATOM 840 C ILE A 89 5.638 -6.660 -5.914 1.00 0.00 C ATOM 841 O ILE A 89 5.365 -7.140 -4.811 1.00 0.00 O ATOM 842 CB ILE A 89 3.887 -4.884 -5.675 1.00 0.00 C ATOM 843 CG1 ILE A 89 2.715 -4.179 -6.361 1.00 0.00 C ATOM 844 CG2 ILE A 89 4.853 -3.862 -5.092 1.00 0.00 C ATOM 845 CD1 ILE A 89 1.778 -3.495 -5.392 1.00 0.00 C ATOM 0 H ILE A 89 2.936 -7.048 -6.853 1.00 0.00 H new ATOM 0 HA ILE A 89 5.135 -5.185 -7.401 1.00 0.00 H new ATOM 0 HB ILE A 89 3.494 -5.494 -4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 89 3.104 -3.440 -7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 89 2.153 -4.908 -6.945 1.00 0.00 H new ATOM 0 HG21 ILE A 89 4.322 -3.217 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 89 5.658 -4.379 -4.569 1.00 0.00 H new ATOM 0 HG23 ILE A 89 5.272 -3.257 -5.896 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.970 -3.015 -5.944 1.00 0.00 H new ATOM 0 HD12 ILE A 89 1.361 -4.233 -4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 89 2.326 -2.743 -4.825 1.00 0.00 H new ATOM 857 N THR A 90 6.812 -6.841 -6.519 1.00 0.00 N ATOM 858 CA THR A 90 7.880 -7.633 -5.909 1.00 0.00 C ATOM 859 C THR A 90 8.436 -6.928 -4.674 1.00 0.00 C ATOM 860 O THR A 90 8.095 -5.774 -4.405 1.00 0.00 O ATOM 861 CB THR A 90 9.011 -7.888 -6.916 1.00 0.00 C ATOM 862 OG1 THR A 90 9.688 -6.682 -7.236 1.00 0.00 O ATOM 863 CG2 THR A 90 8.538 -8.508 -8.216 1.00 0.00 C ATOM 0 H THR A 90 7.048 -6.450 -7.431 1.00 0.00 H new ATOM 0 HA THR A 90 7.456 -8.591 -5.607 1.00 0.00 H new ATOM 0 HB THR A 90 9.676 -8.594 -6.419 1.00 0.00 H new ATOM 0 HG1 THR A 90 10.405 -6.870 -7.877 1.00 0.00 H new ATOM 0 HG21 THR A 90 9.390 -8.659 -8.878 1.00 0.00 H new ATOM 0 HG22 THR A 90 8.064 -9.468 -8.010 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.819 -7.844 -8.696 1.00 0.00 H new ATOM 871 N GLU A 91 9.300 -7.619 -3.931 1.00 0.00 N ATOM 872 CA GLU A 91 9.905 -7.044 -2.732 1.00 0.00 C ATOM 873 C GLU A 91 10.597 -5.720 -3.053 1.00 0.00 C ATOM 874 O GLU A 91 10.510 -4.764 -2.281 1.00 0.00 O ATOM 875 CB GLU A 91 10.907 -8.017 -2.107 1.00 0.00 C ATOM 876 CG GLU A 91 11.317 -7.630 -0.696 1.00 0.00 C ATOM 877 CD GLU A 91 12.380 -8.543 -0.120 1.00 0.00 C ATOM 878 OE1 GLU A 91 12.018 -9.619 0.399 1.00 0.00 O ATOM 879 OE2 GLU A 91 13.573 -8.181 -0.185 1.00 0.00 O ATOM 0 H GLU A 91 9.595 -8.573 -4.138 1.00 0.00 H new ATOM 0 HA GLU A 91 9.106 -6.856 -2.015 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.472 -9.016 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.796 -8.067 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 91 11.688 -6.605 -0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 91 10.439 -7.649 -0.050 1.00 0.00 H new ATOM 886 N ALA A 92 11.274 -5.667 -4.203 1.00 0.00 N ATOM 887 CA ALA A 92 11.971 -4.455 -4.631 1.00 0.00 C ATOM 888 C ALA A 92 10.980 -3.322 -4.894 1.00 0.00 C ATOM 889 O ALA A 92 11.255 -2.163 -4.576 1.00 0.00 O ATOM 890 CB ALA A 92 12.808 -4.728 -5.874 1.00 0.00 C ATOM 0 H ALA A 92 11.353 -6.449 -4.853 1.00 0.00 H new ATOM 0 HA ALA A 92 12.638 -4.146 -3.826 1.00 0.00 H new ATOM 0 HB1 ALA A 92 13.319 -3.814 -6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 92 13.545 -5.500 -5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 92 12.160 -5.066 -6.682 1.00 0.00 H new ATOM 896 N GLU A 93 9.825 -3.667 -5.468 1.00 0.00 N ATOM 897 CA GLU A 93 8.789 -2.682 -5.766 1.00 0.00 C ATOM 898 C GLU A 93 8.174 -2.125 -4.481 1.00 0.00 C ATOM 899 O GLU A 93 7.838 -0.944 -4.412 1.00 0.00 O ATOM 900 CB GLU A 93 7.698 -3.297 -6.649 1.00 0.00 C ATOM 901 CG GLU A 93 8.155 -3.586 -8.070 1.00 0.00 C ATOM 902 CD GLU A 93 8.170 -2.344 -8.942 1.00 0.00 C ATOM 903 OE1 GLU A 93 9.037 -1.472 -8.718 1.00 0.00 O ATOM 904 OE2 GLU A 93 7.316 -2.245 -9.848 1.00 0.00 O ATOM 0 H GLU A 93 9.586 -4.622 -5.735 1.00 0.00 H new ATOM 0 HA GLU A 93 9.257 -1.859 -6.307 1.00 0.00 H new ATOM 0 HB2 GLU A 93 7.352 -4.224 -6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 93 6.844 -2.620 -6.682 1.00 0.00 H new ATOM 0 HG2 GLU A 93 9.155 -4.020 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 93 7.495 -4.330 -8.516 1.00 0.00 H new ATOM 911 N ILE A 94 8.036 -2.975 -3.461 1.00 0.00 N ATOM 912 CA ILE A 94 7.466 -2.543 -2.186 1.00 0.00 C ATOM 913 C ILE A 94 8.344 -1.474 -1.534 1.00 0.00 C ATOM 914 O ILE A 94 7.835 -0.474 -1.029 1.00 0.00 O ATOM 915 CB ILE A 94 7.296 -3.720 -1.196 1.00 0.00 C ATOM 916 CG1 ILE A 94 6.445 -4.835 -1.812 1.00 0.00 C ATOM 917 CG2 ILE A 94 6.674 -3.235 0.107 1.00 0.00 C ATOM 918 CD1 ILE A 94 5.002 -4.444 -2.038 1.00 0.00 C ATOM 0 H ILE A 94 8.309 -3.957 -3.493 1.00 0.00 H new ATOM 0 HA ILE A 94 6.482 -2.131 -2.410 1.00 0.00 H new ATOM 0 HB ILE A 94 8.284 -4.126 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 94 6.885 -5.132 -2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 94 6.478 -5.708 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 94 6.562 -4.076 0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 94 7.319 -2.482 0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 94 5.696 -2.800 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 94 4.462 -5.283 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 94 4.544 -4.175 -1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.958 -3.591 -2.715 1.00 0.00 H new ATOM 930 N VAL A 95 9.661 -1.688 -1.553 1.00 0.00 N ATOM 931 CA VAL A 95 10.602 -0.735 -0.962 1.00 0.00 C ATOM 932 C VAL A 95 10.535 0.619 -1.665 1.00 0.00 C ATOM 933 O VAL A 95 10.486 1.658 -1.006 1.00 0.00 O ATOM 934 CB VAL A 95 12.059 -1.253 -1.005 1.00 0.00 C ATOM 935 CG1 VAL A 95 12.985 -0.317 -0.240 1.00 0.00 C ATOM 936 CG2 VAL A 95 12.150 -2.668 -0.451 1.00 0.00 C ATOM 0 H VAL A 95 10.099 -2.510 -1.970 1.00 0.00 H new ATOM 0 HA VAL A 95 10.304 -0.619 0.080 1.00 0.00 H new ATOM 0 HB VAL A 95 12.378 -1.276 -2.047 1.00 0.00 H new ATOM 0 HG11 VAL A 95 14.005 -0.699 -0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 95 12.951 0.676 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 95 12.663 -0.256 0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 95 13.184 -3.009 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 95 11.806 -2.677 0.583 1.00 0.00 H new ATOM 0 HG23 VAL A 95 11.525 -3.333 -1.047 1.00 0.00 H new ATOM 946 N SER A 96 10.527 0.609 -3.002 1.00 0.00 N ATOM 947 CA SER A 96 10.456 1.854 -3.769 1.00 0.00 C ATOM 948 C SER A 96 9.190 2.627 -3.409 1.00 0.00 C ATOM 949 O SER A 96 9.240 3.836 -3.178 1.00 0.00 O ATOM 950 CB SER A 96 10.505 1.583 -5.278 1.00 0.00 C ATOM 951 OG SER A 96 9.925 0.331 -5.603 1.00 0.00 O ATOM 0 H SER A 96 10.568 -0.238 -3.569 1.00 0.00 H new ATOM 0 HA SER A 96 11.325 2.458 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 96 9.979 2.377 -5.808 1.00 0.00 H new ATOM 0 HB3 SER A 96 11.540 1.604 -5.619 1.00 0.00 H new ATOM 0 HG SER A 96 9.128 0.186 -5.051 1.00 0.00 H new ATOM 957 N ILE A 97 8.060 1.919 -3.336 1.00 0.00 N ATOM 958 CA ILE A 97 6.793 2.548 -2.973 1.00 0.00 C ATOM 959 C ILE A 97 6.847 3.032 -1.524 1.00 0.00 C ATOM 960 O ILE A 97 6.440 4.151 -1.224 1.00 0.00 O ATOM 961 CB ILE A 97 5.589 1.591 -3.152 1.00 0.00 C ATOM 962 CG1 ILE A 97 5.579 0.987 -4.560 1.00 0.00 C ATOM 963 CG2 ILE A 97 4.283 2.330 -2.888 1.00 0.00 C ATOM 964 CD1 ILE A 97 4.962 -0.395 -4.621 1.00 0.00 C ATOM 0 H ILE A 97 7.999 0.918 -3.522 1.00 0.00 H new ATOM 0 HA ILE A 97 6.648 3.393 -3.646 1.00 0.00 H new ATOM 0 HB ILE A 97 5.688 0.780 -2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 97 5.030 1.651 -5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.602 0.936 -4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 97 3.445 1.645 -3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 97 4.283 2.715 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 97 4.186 3.159 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 97 4.989 -0.760 -5.648 1.00 0.00 H new ATOM 0 HD12 ILE A 97 5.525 -1.073 -3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 97 3.928 -0.347 -4.280 1.00 0.00 H new ATOM 976 N LEU A 98 7.374 2.185 -0.636 1.00 0.00 N ATOM 977 CA LEU A 98 7.504 2.530 0.781 1.00 0.00 C ATOM 978 C LEU A 98 8.365 3.783 0.958 1.00 0.00 C ATOM 979 O LEU A 98 8.036 4.666 1.752 1.00 0.00 O ATOM 980 CB LEU A 98 8.126 1.365 1.560 1.00 0.00 C ATOM 981 CG LEU A 98 7.174 0.628 2.507 1.00 0.00 C ATOM 982 CD1 LEU A 98 6.987 -0.817 2.072 1.00 0.00 C ATOM 983 CD2 LEU A 98 7.689 0.692 3.937 1.00 0.00 C ATOM 0 H LEU A 98 7.718 1.255 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 98 6.506 2.731 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 98 8.530 0.647 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 98 8.967 1.745 2.140 1.00 0.00 H new ATOM 0 HG LEU A 98 6.204 1.123 2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 98 6.307 -1.319 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 98 6.569 -0.843 1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 98 7.951 -1.326 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 98 7.000 0.163 4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 98 8.673 0.225 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 98 7.764 1.733 4.251 1.00 0.00 H new ATOM 995 N ASN A 99 9.469 3.845 0.210 1.00 0.00 N ATOM 996 CA ASN A 99 10.387 4.982 0.274 1.00 0.00 C ATOM 997 C ASN A 99 9.707 6.266 -0.196 1.00 0.00 C ATOM 998 O ASN A 99 9.870 7.322 0.418 1.00 0.00 O ATOM 999 CB ASN A 99 11.633 4.707 -0.574 1.00 0.00 C ATOM 1000 CG ASN A 99 12.810 4.252 0.265 1.00 0.00 C ATOM 1001 OD1 ASN A 99 13.730 5.024 0.535 1.00 0.00 O ATOM 1002 ND2 ASN A 99 12.788 2.991 0.686 1.00 0.00 N ATOM 0 H ASN A 99 9.749 3.118 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 99 10.685 5.115 1.314 1.00 0.00 H new ATOM 0 HB2 ASN A 99 11.403 3.944 -1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 99 11.906 5.611 -1.119 1.00 0.00 H new ATOM 0 HD21 ASN A 99 13.553 2.630 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 99 12.006 2.385 0.439 1.00 0.00 H new ATOM 1009 N GLY A 100 8.929 6.164 -1.274 1.00 0.00 N ATOM 1010 CA GLY A 100 8.221 7.321 -1.791 1.00 0.00 C ATOM 1011 C GLY A 100 7.042 7.689 -0.916 1.00 0.00 C ATOM 1012 O GLY A 100 6.773 8.868 -0.684 1.00 0.00 O ATOM 0 H GLY A 100 8.778 5.301 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 100 8.905 8.167 -1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 100 7.873 7.113 -2.803 1.00 0.00 H new ATOM 1016 N ILE A 101 6.353 6.664 -0.415 1.00 0.00 N ATOM 1017 CA ILE A 101 5.202 6.846 0.462 1.00 0.00 C ATOM 1018 C ILE A 101 5.567 7.720 1.667 1.00 0.00 C ATOM 1019 O ILE A 101 4.782 8.575 2.081 1.00 0.00 O ATOM 1020 CB ILE A 101 4.662 5.475 0.942 1.00 0.00 C ATOM 1021 CG1 ILE A 101 3.780 4.853 -0.145 1.00 0.00 C ATOM 1022 CG2 ILE A 101 3.893 5.606 2.250 1.00 0.00 C ATOM 1023 CD1 ILE A 101 3.607 3.353 -0.013 1.00 0.00 C ATOM 0 H ILE A 101 6.578 5.688 -0.606 1.00 0.00 H new ATOM 0 HA ILE A 101 4.421 7.351 -0.107 1.00 0.00 H new ATOM 0 HB ILE A 101 5.512 4.819 1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 101 2.798 5.326 -0.117 1.00 0.00 H new ATOM 0 HG13 ILE A 101 4.213 5.074 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 101 3.529 4.626 2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 101 4.552 6.006 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 101 3.048 6.280 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 101 2.970 2.988 -0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 101 4.581 2.868 -0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 101 3.145 3.123 0.947 1.00 0.00 H new ATOM 1035 N ALA A 102 6.764 7.505 2.216 1.00 0.00 N ATOM 1036 CA ALA A 102 7.233 8.278 3.365 1.00 0.00 C ATOM 1037 C ALA A 102 7.605 9.700 2.958 1.00 0.00 C ATOM 1038 O ALA A 102 7.213 10.661 3.623 1.00 0.00 O ATOM 1039 CB ALA A 102 8.421 7.590 4.021 1.00 0.00 C ATOM 0 H ALA A 102 7.425 6.803 1.883 1.00 0.00 H new ATOM 0 HA ALA A 102 6.417 8.334 4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 102 8.757 8.179 4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 102 8.125 6.597 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 102 9.233 7.500 3.300 1.00 0.00 H new ATOM 1045 N LYS A 103 8.359 9.832 1.864 1.00 0.00 N ATOM 1046 CA LYS A 103 8.773 11.147 1.377 1.00 0.00 C ATOM 1047 C LYS A 103 7.553 12.011 1.057 1.00 0.00 C ATOM 1048 O LYS A 103 7.533 13.202 1.364 1.00 0.00 O ATOM 1049 CB LYS A 103 9.661 11.014 0.135 1.00 0.00 C ATOM 1050 CG LYS A 103 10.522 12.241 -0.133 1.00 0.00 C ATOM 1051 CD LYS A 103 11.003 12.287 -1.577 1.00 0.00 C ATOM 1052 CE LYS A 103 9.967 12.929 -2.488 1.00 0.00 C ATOM 1053 NZ LYS A 103 9.536 12.015 -3.584 1.00 0.00 N ATOM 0 H LYS A 103 8.693 9.049 1.303 1.00 0.00 H new ATOM 0 HA LYS A 103 9.349 11.631 2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.308 10.145 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 103 9.030 10.826 -0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 103 9.950 13.142 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.382 12.236 0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.936 12.847 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.217 11.276 -1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 103 9.098 13.221 -1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 103 10.380 13.841 -2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 8.830 12.495 -4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 10.359 11.756 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 9.117 11.156 -3.175 1.00 0.00 H new ATOM 1067 N GLN A 104 6.535 11.401 0.445 1.00 0.00 N ATOM 1068 CA GLN A 104 5.309 12.115 0.094 1.00 0.00 C ATOM 1069 C GLN A 104 4.456 12.378 1.335 1.00 0.00 C ATOM 1070 O GLN A 104 3.900 13.466 1.486 1.00 0.00 O ATOM 1071 CB GLN A 104 4.502 11.327 -0.944 1.00 0.00 C ATOM 1072 CG GLN A 104 5.191 11.198 -2.297 1.00 0.00 C ATOM 1073 CD GLN A 104 5.445 12.540 -2.962 1.00 0.00 C ATOM 1074 OE1 GLN A 104 6.517 13.215 -2.556 1.00 0.00 O flip ATOM 1075 NE2 GLN A 104 4.689 12.965 -3.835 1.00 0.00 N flip ATOM 0 H GLN A 104 6.537 10.415 0.183 1.00 0.00 H new ATOM 0 HA GLN A 104 5.593 13.074 -0.339 1.00 0.00 H new ATOM 0 HB2 GLN A 104 4.302 10.329 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 104 3.537 11.813 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 104 6.140 10.677 -2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 104 4.577 10.583 -2.955 1.00 0.00 H new ATOM 0 HE21 GLN A 104 3.877 12.416 -4.118 1.00 0.00 H new ATOM 0 HE22 GLN A 104 4.874 13.866 -4.276 1.00 0.00 H new