USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 75:sc= 1.02 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.524 K(o=0.49,f=-0.99) USER MOD Single : A 7 ASN :FLIP amide:sc=-0.00448 F(o=-1.4,f=-0.0045) USER MOD Single : A 14 GLN : amide:sc= -0.846 X(o=-0.85,f=-0.6) USER MOD Single : A 18 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.15) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= -0.0197 (180deg=-0.142) USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.36) USER MOD Single : A 30 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.81) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -143:sc= -0.897 (180deg=-2.83!) USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.00527 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -132:sc= -0.744 (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.884 1.497 -1.800 1.00 0.00 N ATOM 76 CA ARG A 5 -8.874 1.940 -0.793 1.00 0.00 C ATOM 77 C ARG A 5 -8.173 2.490 0.456 1.00 0.00 C ATOM 78 O ARG A 5 -8.536 3.552 0.952 1.00 0.00 O ATOM 79 CB ARG A 5 -9.837 0.788 -0.386 1.00 0.00 C ATOM 80 CG ARG A 5 -10.870 0.431 -1.462 1.00 0.00 C ATOM 81 CD ARG A 5 -11.880 -0.631 -1.007 1.00 0.00 C ATOM 82 NE ARG A 5 -13.042 -0.684 -1.906 1.00 0.00 N ATOM 83 CZ ARG A 5 -13.979 -1.637 -1.902 1.00 0.00 C ATOM 84 NH1 ARG A 5 -13.857 -2.716 -1.137 1.00 0.00 N ATOM 85 NH2 ARG A 5 -15.036 -1.508 -2.689 1.00 0.00 N ATOM 0 HA ARG A 5 -9.464 2.733 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.248 -0.099 -0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.361 1.071 0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.408 1.333 -1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.350 0.071 -2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.396 -1.607 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.212 -0.409 0.007 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.141 0.068 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.038 -2.828 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.582 -3.433 -1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.128 -0.688 -3.289 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.758 -2.228 -2.695 1.00 0.00 H new ATOM 99 N LEU A 6 -7.144 1.754 0.926 1.00 0.00 N ATOM 100 CA LEU A 6 -6.339 2.141 2.102 1.00 0.00 C ATOM 101 C LEU A 6 -5.689 3.528 1.863 1.00 0.00 C ATOM 102 O LEU A 6 -5.622 4.346 2.774 1.00 0.00 O ATOM 103 CB LEU A 6 -5.272 1.026 2.403 1.00 0.00 C ATOM 104 CG LEU A 6 -4.472 1.068 3.766 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.325 2.109 3.772 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.426 1.267 4.964 1.00 0.00 C ATOM 0 H LEU A 6 -6.849 0.875 0.501 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.979 2.230 2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.781 0.063 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.542 1.044 1.594 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.991 0.096 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.817 2.086 4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.613 1.871 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.736 3.104 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.849 1.292 5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.965 2.207 4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.138 0.443 5.003 1.00 0.00 H new ATOM 118 N ASN A 7 -5.263 3.782 0.616 1.00 0.00 N ATOM 119 CA ASN A 7 -4.606 5.048 0.225 1.00 0.00 C ATOM 120 C ASN A 7 -5.610 6.226 0.307 1.00 0.00 C ATOM 121 O ASN A 7 -5.363 7.219 1.012 1.00 0.00 O ATOM 122 CB ASN A 7 -4.024 4.913 -1.218 1.00 0.00 C ATOM 123 CG ASN A 7 -2.980 5.973 -1.634 1.00 0.00 C ATOM 124 OD1 ASN A 7 -3.155 7.235 -1.256 1.00 0.00 O flip ATOM 125 ND2 ASN A 7 -2.027 5.654 -2.354 1.00 0.00 N flip ATOM 0 H ASN A 7 -5.362 3.119 -0.152 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.788 5.255 0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.568 3.927 -1.313 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.852 4.951 -1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.905 4.682 -2.637 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.363 6.363 -2.665 1.00 0.00 H new ATOM 132 N GLU A 8 -6.732 6.106 -0.422 1.00 0.00 N ATOM 133 CA GLU A 8 -7.707 7.203 -0.598 1.00 0.00 C ATOM 134 C GLU A 8 -8.495 7.510 0.695 1.00 0.00 C ATOM 135 O GLU A 8 -8.864 8.671 0.947 1.00 0.00 O ATOM 136 CB GLU A 8 -8.630 6.920 -1.805 1.00 0.00 C ATOM 137 CG GLU A 8 -9.369 5.570 -1.789 1.00 0.00 C ATOM 138 CD GLU A 8 -9.979 5.231 -3.162 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.036 5.797 -3.512 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.382 4.431 -3.911 1.00 0.00 O ATOM 0 H GLU A 8 -6.992 5.247 -0.907 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.147 8.112 -0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.372 7.717 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.032 6.973 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.677 4.781 -1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.159 5.598 -1.038 1.00 0.00 H new ATOM 147 N VAL A 9 -8.717 6.491 1.542 1.00 0.00 N ATOM 148 CA VAL A 9 -9.267 6.728 2.892 1.00 0.00 C ATOM 149 C VAL A 9 -8.227 7.505 3.746 1.00 0.00 C ATOM 150 O VAL A 9 -8.579 8.413 4.459 1.00 0.00 O ATOM 151 CB VAL A 9 -9.747 5.426 3.639 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.848 4.683 2.842 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.571 4.497 3.996 1.00 0.00 C ATOM 0 H VAL A 9 -8.529 5.512 1.324 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.170 7.324 2.758 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.192 5.745 4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.153 3.791 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.708 5.340 2.710 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.459 4.395 1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.949 3.613 4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.056 4.195 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.875 5.025 4.648 1.00 0.00 H new ATOM 163 N ILE A 10 -6.926 7.178 3.623 1.00 0.00 N ATOM 164 CA ILE A 10 -5.847 7.943 4.309 1.00 0.00 C ATOM 165 C ILE A 10 -5.695 9.375 3.708 1.00 0.00 C ATOM 166 O ILE A 10 -5.056 10.231 4.296 1.00 0.00 O ATOM 167 CB ILE A 10 -4.486 7.111 4.328 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.637 5.864 5.269 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.225 7.935 4.722 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.938 6.183 6.736 1.00 0.00 C ATOM 0 H ILE A 10 -6.590 6.396 3.061 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.130 8.090 5.351 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.315 6.797 3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.435 5.231 4.881 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.717 5.281 5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.348 7.288 4.708 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.086 8.750 4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.357 8.346 5.723 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.023 5.254 7.300 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.130 6.786 7.150 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.875 6.736 6.803 1.00 0.00 H new ATOM 182 N GLU A 11 -6.339 9.652 2.563 1.00 0.00 N ATOM 183 CA GLU A 11 -6.391 11.021 1.997 1.00 0.00 C ATOM 184 C GLU A 11 -7.386 11.933 2.773 1.00 0.00 C ATOM 185 O GLU A 11 -6.983 12.980 3.297 1.00 0.00 O ATOM 186 CB GLU A 11 -6.732 10.967 0.488 1.00 0.00 C ATOM 187 CG GLU A 11 -5.669 10.251 -0.376 1.00 0.00 C ATOM 188 CD GLU A 11 -4.361 11.048 -0.506 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.495 10.968 0.392 1.00 0.00 O ATOM 190 OE2 GLU A 11 -4.194 11.766 -1.518 1.00 0.00 O ATOM 0 H GLU A 11 -6.832 8.952 2.008 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.403 11.468 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.689 10.460 0.361 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.859 11.985 0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.452 9.276 0.060 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.078 10.071 -1.370 1.00 0.00 H new ATOM 197 N LEU A 12 -8.682 11.541 2.851 1.00 0.00 N ATOM 198 CA LEU A 12 -9.753 12.415 3.471 1.00 0.00 C ATOM 199 C LEU A 12 -10.179 11.977 4.899 1.00 0.00 C ATOM 200 O LEU A 12 -10.723 12.771 5.671 1.00 0.00 O ATOM 201 CB LEU A 12 -11.017 12.579 2.537 1.00 0.00 C ATOM 202 CG LEU A 12 -11.485 11.378 1.636 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.604 11.237 0.379 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.576 10.048 2.413 1.00 0.00 C ATOM 0 H LEU A 12 -9.024 10.645 2.504 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.278 13.391 3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.858 12.855 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.826 13.425 1.877 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.498 11.615 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.956 10.397 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.661 12.152 -0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.570 11.062 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.904 9.255 1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.597 9.797 2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.292 10.151 3.228 1.00 0.00 H new ATOM 216 N LEU A 13 -9.960 10.712 5.218 1.00 0.00 N ATOM 217 CA LEU A 13 -10.339 10.100 6.517 1.00 0.00 C ATOM 218 C LEU A 13 -9.129 10.052 7.471 1.00 0.00 C ATOM 219 O LEU A 13 -9.281 9.639 8.626 1.00 0.00 O ATOM 220 CB LEU A 13 -10.999 8.699 6.216 1.00 0.00 C ATOM 221 CG LEU A 13 -10.935 7.541 7.282 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.165 6.609 7.185 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.633 6.708 7.131 1.00 0.00 C ATOM 0 H LEU A 13 -9.507 10.056 4.582 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.077 10.702 7.047 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.052 8.879 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.545 8.319 5.301 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.938 8.015 8.264 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.086 5.823 7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.073 7.186 7.359 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.204 6.160 6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.618 5.917 7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.598 6.265 6.136 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.768 7.356 7.271 1.00 0.00 H new ATOM 235 N GLN A 14 -7.951 10.558 6.996 1.00 0.00 N ATOM 236 CA GLN A 14 -6.663 10.524 7.744 1.00 0.00 C ATOM 237 C GLN A 14 -6.871 10.890 9.251 1.00 0.00 C ATOM 238 O GLN A 14 -6.623 10.030 10.092 1.00 0.00 O ATOM 239 CB GLN A 14 -5.582 11.465 7.091 1.00 0.00 C ATOM 240 CG GLN A 14 -4.109 10.964 7.118 1.00 0.00 C ATOM 241 CD GLN A 14 -3.626 10.370 8.444 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.135 11.078 9.323 1.00 0.00 O ATOM 243 NE2 GLN A 14 -3.744 9.051 8.586 1.00 0.00 N ATOM 0 H GLN A 14 -7.872 11.001 6.081 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.290 9.501 7.688 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.864 11.637 6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.622 12.430 7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.988 10.210 6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.458 11.798 6.858 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.156 8.492 7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.423 8.599 9.442 1.00 0.00 H new ATOM 252 N PRO A 15 -7.410 12.124 9.612 1.00 0.00 N ATOM 253 CA PRO A 15 -7.551 12.521 11.032 1.00 0.00 C ATOM 254 C PRO A 15 -8.591 11.649 11.758 1.00 0.00 C ATOM 255 O PRO A 15 -8.346 11.225 12.884 1.00 0.00 O ATOM 256 CB PRO A 15 -7.989 14.004 10.960 1.00 0.00 C ATOM 257 CG PRO A 15 -8.703 14.111 9.652 1.00 0.00 C ATOM 258 CD PRO A 15 -7.948 13.200 8.707 1.00 0.00 C ATOM 0 HA PRO A 15 -6.631 12.389 11.601 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.641 14.268 11.793 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.131 14.675 11.002 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.744 13.803 9.746 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.706 15.139 9.289 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.602 12.788 7.938 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.146 13.730 8.193 1.00 0.00 H new ATOM 266 N ALA A 16 -9.714 11.348 11.062 1.00 0.00 N ATOM 267 CA ALA A 16 -10.863 10.619 11.627 1.00 0.00 C ATOM 268 C ALA A 16 -10.438 9.239 12.168 1.00 0.00 C ATOM 269 O ALA A 16 -10.737 8.897 13.311 1.00 0.00 O ATOM 270 CB ALA A 16 -11.975 10.478 10.568 1.00 0.00 C ATOM 0 H ALA A 16 -9.843 11.609 10.085 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.253 11.193 12.467 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.819 9.938 10.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.302 11.468 10.249 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.591 9.929 9.708 1.00 0.00 H new ATOM 276 N TRP A 17 -9.724 8.460 11.338 1.00 0.00 N ATOM 277 CA TRP A 17 -9.227 7.126 11.733 1.00 0.00 C ATOM 278 C TRP A 17 -8.057 7.235 12.735 1.00 0.00 C ATOM 279 O TRP A 17 -7.842 6.327 13.524 1.00 0.00 O ATOM 280 CB TRP A 17 -8.815 6.326 10.478 1.00 0.00 C ATOM 281 CG TRP A 17 -8.725 4.821 10.640 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.226 4.043 11.652 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.128 3.917 9.707 1.00 0.00 C ATOM 284 NE1 TRP A 17 -8.949 2.721 11.411 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.278 2.620 10.221 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.474 4.091 8.488 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.796 1.497 9.554 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.998 2.984 7.824 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.161 1.696 8.356 1.00 0.00 C ATOM 0 H TRP A 17 -9.476 8.730 10.386 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.033 6.593 12.238 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.530 6.542 9.684 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.845 6.693 10.142 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.761 4.416 12.513 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.201 1.941 12.018 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.343 5.079 8.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.918 0.506 9.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.491 3.108 6.879 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.779 0.845 7.811 1.00 0.00 H new ATOM 300 N GLN A 18 -7.306 8.356 12.706 1.00 0.00 N ATOM 301 CA GLN A 18 -6.201 8.590 13.684 1.00 0.00 C ATOM 302 C GLN A 18 -6.720 9.062 15.052 1.00 0.00 C ATOM 303 O GLN A 18 -5.939 9.165 16.003 1.00 0.00 O ATOM 304 CB GLN A 18 -5.121 9.562 13.134 1.00 0.00 C ATOM 305 CG GLN A 18 -4.356 9.040 11.895 1.00 0.00 C ATOM 306 CD GLN A 18 -3.762 7.634 12.051 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.625 7.471 12.490 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.524 6.604 11.678 1.00 0.00 N ATOM 0 H GLN A 18 -7.435 9.109 12.030 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.724 7.621 13.832 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.599 10.508 12.878 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.403 9.772 13.926 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.033 9.040 11.041 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.550 9.736 11.663 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.464 6.769 11.317 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.167 5.652 11.754 1.00 0.00 H new ATOM 317 N LYS A 19 -8.033 9.345 15.149 1.00 0.00 N ATOM 318 CA LYS A 19 -8.688 9.570 16.454 1.00 0.00 C ATOM 319 C LYS A 19 -8.745 8.247 17.242 1.00 0.00 C ATOM 320 O LYS A 19 -8.640 8.243 18.471 1.00 0.00 O ATOM 321 CB LYS A 19 -10.116 10.158 16.297 1.00 0.00 C ATOM 322 CG LYS A 19 -10.200 11.444 15.444 1.00 0.00 C ATOM 323 CD LYS A 19 -9.158 12.517 15.842 1.00 0.00 C ATOM 324 CE LYS A 19 -9.253 13.782 14.968 1.00 0.00 C ATOM 325 NZ LYS A 19 -10.606 14.400 15.003 1.00 0.00 N ATOM 0 H LYS A 19 -8.658 9.423 14.347 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.094 10.301 17.002 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.758 9.400 15.849 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.517 10.370 17.288 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.060 11.184 14.395 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.200 11.868 15.537 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.303 12.790 16.887 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.156 12.095 15.758 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.516 14.510 15.307 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.000 13.528 13.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.578 15.324 14.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.284 13.780 14.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.903 14.529 15.991 1.00 0.00 H new ATOM 339 N GLU A 20 -8.894 7.127 16.501 1.00 0.00 N ATOM 340 CA GLU A 20 -8.914 5.777 17.081 1.00 0.00 C ATOM 341 C GLU A 20 -8.699 4.720 15.968 1.00 0.00 C ATOM 342 O GLU A 20 -9.670 4.244 15.358 1.00 0.00 O ATOM 343 CB GLU A 20 -10.229 5.544 17.875 1.00 0.00 C ATOM 344 CG GLU A 20 -10.285 4.226 18.664 1.00 0.00 C ATOM 345 CD GLU A 20 -11.396 4.233 19.723 1.00 0.00 C ATOM 346 OE1 GLU A 20 -12.577 4.102 19.359 1.00 0.00 O ATOM 347 OE2 GLU A 20 -11.092 4.410 20.922 1.00 0.00 O ATOM 0 H GLU A 20 -9.003 7.139 15.487 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.094 5.674 17.792 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.368 6.372 18.570 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.066 5.569 17.178 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.448 3.398 17.974 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.324 4.053 19.149 1.00 0.00 H new ATOM 354 N PRO A 21 -7.396 4.373 15.647 1.00 0.00 N ATOM 355 CA PRO A 21 -7.054 3.317 14.654 1.00 0.00 C ATOM 356 C PRO A 21 -7.089 1.891 15.255 1.00 0.00 C ATOM 357 O PRO A 21 -6.489 0.957 14.705 1.00 0.00 O ATOM 358 CB PRO A 21 -5.638 3.746 14.194 1.00 0.00 C ATOM 359 CG PRO A 21 -5.017 4.380 15.405 1.00 0.00 C ATOM 360 CD PRO A 21 -6.157 5.021 16.187 1.00 0.00 C ATOM 0 HA PRO A 21 -7.769 3.247 13.834 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.056 2.889 13.854 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.688 4.448 13.362 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.500 3.636 16.011 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.276 5.126 15.116 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.052 4.845 17.258 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.179 6.101 16.042 1.00 0.00 H new ATOM 368 N ASP A 22 -7.812 1.753 16.381 1.00 0.00 N ATOM 369 CA ASP A 22 -8.099 0.464 17.029 1.00 0.00 C ATOM 370 C ASP A 22 -8.913 -0.445 16.093 1.00 0.00 C ATOM 371 O ASP A 22 -8.589 -1.621 15.913 1.00 0.00 O ATOM 372 CB ASP A 22 -8.884 0.709 18.345 1.00 0.00 C ATOM 373 CG ASP A 22 -9.316 -0.588 19.051 1.00 0.00 C ATOM 374 OD1 ASP A 22 -8.448 -1.255 19.650 1.00 0.00 O ATOM 375 OD2 ASP A 22 -10.516 -0.956 18.996 1.00 0.00 O ATOM 0 H ASP A 22 -8.219 2.548 16.873 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.156 -0.033 17.255 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.265 1.295 19.025 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.769 1.306 18.125 1.00 0.00 H new ATOM 380 N PHE A 23 -9.977 0.136 15.513 1.00 0.00 N ATOM 381 CA PHE A 23 -10.887 -0.567 14.595 1.00 0.00 C ATOM 382 C PHE A 23 -10.226 -0.777 13.228 1.00 0.00 C ATOM 383 O PHE A 23 -9.444 0.070 12.778 1.00 0.00 O ATOM 384 CB PHE A 23 -12.215 0.222 14.448 1.00 0.00 C ATOM 385 CG PHE A 23 -13.007 0.314 15.753 1.00 0.00 C ATOM 386 CD1 PHE A 23 -13.775 -0.764 16.190 1.00 0.00 C ATOM 387 CD2 PHE A 23 -12.973 1.460 16.548 1.00 0.00 C ATOM 388 CE1 PHE A 23 -14.485 -0.699 17.375 1.00 0.00 C ATOM 389 CE2 PHE A 23 -13.684 1.519 17.734 1.00 0.00 C ATOM 390 CZ PHE A 23 -14.438 0.442 18.146 1.00 0.00 C ATOM 0 H PHE A 23 -10.230 1.112 15.669 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.111 -1.548 15.014 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.995 1.228 14.092 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.833 -0.257 13.688 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -13.816 -1.664 15.594 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.386 2.310 16.235 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.077 -1.543 17.696 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.648 2.413 18.339 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.991 0.492 19.072 1.00 0.00 H new ATOM 400 N ASN A 24 -10.551 -1.917 12.581 1.00 0.00 N ATOM 401 CA ASN A 24 -10.056 -2.263 11.225 1.00 0.00 C ATOM 402 C ASN A 24 -10.568 -1.260 10.165 1.00 0.00 C ATOM 403 O ASN A 24 -11.341 -0.345 10.478 1.00 0.00 O ATOM 404 CB ASN A 24 -10.492 -3.705 10.824 1.00 0.00 C ATOM 405 CG ASN A 24 -9.893 -4.813 11.693 1.00 0.00 C ATOM 406 OD1 ASN A 24 -10.607 -5.220 12.732 1.00 0.00 O flip ATOM 407 ND2 ASN A 24 -8.807 -5.317 11.418 1.00 0.00 N flip ATOM 0 H ASN A 24 -11.165 -2.626 12.982 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.968 -2.213 11.259 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.579 -3.769 10.873 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.209 -3.881 9.786 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.279 -4.983 10.612 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.433 -6.070 11.996 1.00 0.00 H new ATOM 414 N LEU A 25 -10.134 -1.456 8.908 1.00 0.00 N ATOM 415 CA LEU A 25 -10.526 -0.601 7.779 1.00 0.00 C ATOM 416 C LEU A 25 -12.055 -0.691 7.562 1.00 0.00 C ATOM 417 O LEU A 25 -12.753 0.308 7.700 1.00 0.00 O ATOM 418 CB LEU A 25 -9.687 -1.000 6.514 1.00 0.00 C ATOM 419 CG LEU A 25 -9.747 -0.061 5.249 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.941 -0.374 4.328 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.727 1.429 5.654 1.00 0.00 C ATOM 0 H LEU A 25 -9.501 -2.213 8.648 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.307 0.446 7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.644 -1.080 6.819 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.006 -1.995 6.204 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.847 -0.267 4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.930 0.304 3.475 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.868 -1.403 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.871 -0.245 4.882 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.769 2.050 4.759 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.587 1.646 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.810 1.645 6.202 1.00 0.00 H new ATOM 433 N LEU A 26 -12.572 -1.908 7.321 1.00 0.00 N ATOM 434 CA LEU A 26 -14.022 -2.133 7.102 1.00 0.00 C ATOM 435 C LEU A 26 -14.855 -1.913 8.394 1.00 0.00 C ATOM 436 O LEU A 26 -16.028 -1.557 8.300 1.00 0.00 O ATOM 437 CB LEU A 26 -14.304 -3.547 6.491 1.00 0.00 C ATOM 438 CG LEU A 26 -14.250 -3.679 4.932 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.229 -2.694 4.250 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.815 -3.538 4.392 1.00 0.00 C ATOM 0 H LEU A 26 -12.010 -2.758 7.272 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.342 -1.384 6.378 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.584 -4.247 6.914 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.292 -3.867 6.823 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.578 -4.687 4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.168 -2.811 3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.246 -2.905 4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.964 -1.672 4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.823 -3.636 3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.418 -2.560 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.186 -4.318 4.822 1.00 0.00 H new ATOM 452 N GLN A 27 -14.253 -2.133 9.583 1.00 0.00 N ATOM 453 CA GLN A 27 -14.939 -1.907 10.885 1.00 0.00 C ATOM 454 C GLN A 27 -15.222 -0.411 11.112 1.00 0.00 C ATOM 455 O GLN A 27 -16.347 -0.019 11.456 1.00 0.00 O ATOM 456 CB GLN A 27 -14.106 -2.478 12.067 1.00 0.00 C ATOM 457 CG GLN A 27 -14.035 -4.019 12.117 1.00 0.00 C ATOM 458 CD GLN A 27 -15.385 -4.704 12.376 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.257 -4.167 13.059 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.564 -5.902 11.836 1.00 0.00 N ATOM 0 H GLN A 27 -13.293 -2.467 9.674 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.891 -2.437 10.846 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.092 -2.082 12.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.532 -2.116 13.003 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.631 -4.384 11.173 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.335 -4.314 12.899 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.825 -6.324 11.274 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.441 -6.402 11.982 1.00 0.00 H new ATOM 469 N PHE A 28 -14.199 0.422 10.897 1.00 0.00 N ATOM 470 CA PHE A 28 -14.309 1.879 11.074 1.00 0.00 C ATOM 471 C PHE A 28 -15.215 2.482 9.975 1.00 0.00 C ATOM 472 O PHE A 28 -15.970 3.433 10.217 1.00 0.00 O ATOM 473 CB PHE A 28 -12.899 2.528 11.054 1.00 0.00 C ATOM 474 CG PHE A 28 -12.898 4.016 11.412 1.00 0.00 C ATOM 475 CD1 PHE A 28 -12.894 4.428 12.746 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.936 5.001 10.421 1.00 0.00 C ATOM 477 CE1 PHE A 28 -12.928 5.769 13.073 1.00 0.00 C ATOM 478 CE2 PHE A 28 -12.967 6.341 10.753 1.00 0.00 C ATOM 479 CZ PHE A 28 -12.968 6.723 12.076 1.00 0.00 C ATOM 0 H PHE A 28 -13.275 0.111 10.597 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.765 2.088 12.042 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.254 1.995 11.753 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.466 2.402 10.062 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -12.864 3.688 13.532 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.941 4.710 9.381 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -12.923 6.072 14.110 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -12.990 7.090 9.975 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.000 7.771 12.334 1.00 0.00 H new ATOM 489 N LEU A 29 -15.123 1.897 8.773 1.00 0.00 N ATOM 490 CA LEU A 29 -15.905 2.315 7.599 1.00 0.00 C ATOM 491 C LEU A 29 -17.402 1.990 7.763 1.00 0.00 C ATOM 492 O LEU A 29 -18.244 2.812 7.403 1.00 0.00 O ATOM 493 CB LEU A 29 -15.318 1.683 6.303 1.00 0.00 C ATOM 494 CG LEU A 29 -14.306 2.572 5.512 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.148 3.098 6.389 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.793 1.827 4.259 1.00 0.00 C ATOM 0 H LEU A 29 -14.498 1.113 8.585 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.829 3.399 7.512 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.822 0.749 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.144 1.427 5.639 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.847 3.459 5.183 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.480 3.708 5.782 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.552 3.701 7.202 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.594 2.256 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.089 2.462 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.293 0.907 4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.634 1.586 3.609 1.00 0.00 H new ATOM 508 N GLN A 30 -17.725 0.802 8.315 1.00 0.00 N ATOM 509 CA GLN A 30 -19.121 0.380 8.539 1.00 0.00 C ATOM 510 C GLN A 30 -19.766 1.271 9.612 1.00 0.00 C ATOM 511 O GLN A 30 -20.966 1.529 9.564 1.00 0.00 O ATOM 512 CB GLN A 30 -19.194 -1.141 8.909 1.00 0.00 C ATOM 513 CG GLN A 30 -18.963 -1.501 10.397 1.00 0.00 C ATOM 514 CD GLN A 30 -20.253 -1.555 11.234 1.00 0.00 C ATOM 515 OE1 GLN A 30 -21.268 -2.094 10.800 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.257 -0.905 12.380 1.00 0.00 N ATOM 0 H GLN A 30 -17.033 0.116 8.615 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.687 0.504 7.616 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.174 -1.517 8.615 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.455 -1.674 8.310 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.465 -2.469 10.453 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.287 -0.768 10.837 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.402 -0.465 12.720 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.115 -0.841 12.927 1.00 0.00 H new ATOM 525 N LYS A 31 -18.940 1.733 10.580 1.00 0.00 N ATOM 526 CA LYS A 31 -19.385 2.670 11.618 1.00 0.00 C ATOM 527 C LYS A 31 -19.893 3.968 10.980 1.00 0.00 C ATOM 528 O LYS A 31 -21.080 4.273 11.064 1.00 0.00 O ATOM 529 CB LYS A 31 -18.232 2.963 12.635 1.00 0.00 C ATOM 530 CG LYS A 31 -18.015 1.853 13.687 1.00 0.00 C ATOM 531 CD LYS A 31 -19.264 1.623 14.576 1.00 0.00 C ATOM 532 CE LYS A 31 -19.725 2.898 15.307 1.00 0.00 C ATOM 533 NZ LYS A 31 -20.965 2.682 16.090 1.00 0.00 N ATOM 0 H LYS A 31 -17.959 1.466 10.657 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.207 2.211 12.168 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.304 3.110 12.082 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.447 3.899 13.151 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.758 0.923 13.181 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -17.167 2.117 14.319 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -20.080 1.250 13.957 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.043 0.849 15.311 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.932 3.239 15.973 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.892 3.691 14.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -21.235 3.568 16.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -21.730 2.383 15.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -20.801 1.944 16.804 1.00 0.00 H new ATOM 547 N LEU A 32 -19.006 4.657 10.243 1.00 0.00 N ATOM 548 CA LEU A 32 -19.309 5.982 9.679 1.00 0.00 C ATOM 549 C LEU A 32 -20.402 5.890 8.589 1.00 0.00 C ATOM 550 O LEU A 32 -21.202 6.819 8.427 1.00 0.00 O ATOM 551 CB LEU A 32 -17.995 6.657 9.166 1.00 0.00 C ATOM 552 CG LEU A 32 -17.242 5.976 7.961 1.00 0.00 C ATOM 553 CD1 LEU A 32 -17.806 6.403 6.587 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.718 6.227 8.031 1.00 0.00 C ATOM 0 H LEU A 32 -18.070 4.316 10.024 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.718 6.619 10.463 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.235 7.680 8.876 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.300 6.718 10.004 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.418 4.905 8.058 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.250 5.903 5.794 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.858 6.125 6.523 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.709 7.483 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.230 5.743 7.185 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.524 7.299 7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.324 5.816 8.960 1.00 0.00 H new ATOM 566 N ALA A 33 -20.430 4.747 7.875 1.00 0.00 N ATOM 567 CA ALA A 33 -21.375 4.489 6.779 1.00 0.00 C ATOM 568 C ALA A 33 -22.807 4.356 7.317 1.00 0.00 C ATOM 569 O ALA A 33 -23.702 5.107 6.920 1.00 0.00 O ATOM 570 CB ALA A 33 -20.972 3.222 6.005 1.00 0.00 C ATOM 0 H ALA A 33 -19.790 3.972 8.047 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.343 5.337 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.683 3.047 5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.974 3.353 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.973 2.367 6.681 1.00 0.00 H new ATOM 576 N LYS A 34 -23.010 3.391 8.232 1.00 0.00 N ATOM 577 CA LYS A 34 -24.337 3.106 8.819 1.00 0.00 C ATOM 578 C LYS A 34 -24.850 4.288 9.686 1.00 0.00 C ATOM 579 O LYS A 34 -26.063 4.468 9.829 1.00 0.00 O ATOM 580 CB LYS A 34 -24.298 1.780 9.625 1.00 0.00 C ATOM 581 CG LYS A 34 -23.895 0.543 8.782 1.00 0.00 C ATOM 582 CD LYS A 34 -23.887 -0.794 9.572 1.00 0.00 C ATOM 583 CE LYS A 34 -25.285 -1.363 9.908 1.00 0.00 C ATOM 584 NZ LYS A 34 -26.046 -0.531 10.878 1.00 0.00 N ATOM 0 H LYS A 34 -22.266 2.789 8.585 1.00 0.00 H new ATOM 0 HA LYS A 34 -25.048 2.986 8.002 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.595 1.889 10.451 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.280 1.604 10.064 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.583 0.451 7.942 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.902 0.710 8.364 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.338 -1.537 8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.339 -0.646 10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.862 -1.454 8.988 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.172 -2.368 10.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.589 -1.149 11.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.384 0.045 11.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -26.698 0.094 10.363 1.00 0.00 H new ATOM 598 N GLU A 35 -23.914 5.094 10.238 1.00 0.00 N ATOM 599 CA GLU A 35 -24.246 6.352 10.957 1.00 0.00 C ATOM 600 C GLU A 35 -24.701 7.460 9.976 1.00 0.00 C ATOM 601 O GLU A 35 -25.434 8.375 10.362 1.00 0.00 O ATOM 602 CB GLU A 35 -23.034 6.838 11.805 1.00 0.00 C ATOM 603 CG GLU A 35 -22.692 5.941 13.018 1.00 0.00 C ATOM 604 CD GLU A 35 -23.728 6.001 14.154 1.00 0.00 C ATOM 605 OE1 GLU A 35 -24.712 5.233 14.134 1.00 0.00 O ATOM 606 OE2 GLU A 35 -23.550 6.822 15.079 1.00 0.00 O ATOM 0 H GLU A 35 -22.914 4.896 10.200 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.077 6.139 11.629 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.158 6.901 11.159 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.240 7.847 12.163 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.599 4.909 12.679 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.719 6.236 13.412 1.00 0.00 H new ATOM 613 N SER A 36 -24.234 7.382 8.716 1.00 0.00 N ATOM 614 CA SER A 36 -24.709 8.263 7.621 1.00 0.00 C ATOM 615 C SER A 36 -26.082 7.799 7.086 1.00 0.00 C ATOM 616 O SER A 36 -26.806 8.580 6.460 1.00 0.00 O ATOM 617 CB SER A 36 -23.675 8.296 6.471 1.00 0.00 C ATOM 618 OG SER A 36 -22.447 8.873 6.891 1.00 0.00 O ATOM 0 H SER A 36 -23.521 6.713 8.425 1.00 0.00 H new ATOM 0 HA SER A 36 -24.824 9.268 8.026 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.498 7.283 6.111 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.078 8.866 5.634 1.00 0.00 H new ATOM 0 HG SER A 36 -21.957 8.231 7.447 1.00 0.00 H new ATOM 624 N GLY A 37 -26.426 6.526 7.345 1.00 0.00 N ATOM 625 CA GLY A 37 -27.689 5.936 6.885 1.00 0.00 C ATOM 626 C GLY A 37 -27.516 5.066 5.647 1.00 0.00 C ATOM 627 O GLY A 37 -28.411 5.000 4.791 1.00 0.00 O ATOM 0 H GLY A 37 -25.839 5.883 7.876 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.119 5.337 7.688 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.399 6.733 6.667 1.00 0.00 H new ATOM 631 N PHE A 38 -26.348 4.408 5.557 1.00 0.00 N ATOM 632 CA PHE A 38 -26.007 3.488 4.460 1.00 0.00 C ATOM 633 C PHE A 38 -26.950 2.269 4.467 1.00 0.00 C ATOM 634 O PHE A 38 -27.045 1.549 5.470 1.00 0.00 O ATOM 635 CB PHE A 38 -24.525 3.067 4.588 1.00 0.00 C ATOM 636 CG PHE A 38 -24.007 2.109 3.522 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.243 2.343 2.169 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.284 0.978 3.875 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.778 1.469 1.207 1.00 0.00 C ATOM 640 CE2 PHE A 38 -22.822 0.113 2.913 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.070 0.354 1.579 1.00 0.00 C ATOM 0 H PHE A 38 -25.607 4.501 6.251 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.139 3.992 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.910 3.967 4.569 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.383 2.604 5.564 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.797 3.220 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.083 0.776 4.917 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -23.971 1.663 0.162 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.260 -0.762 3.204 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.708 -0.333 0.828 1.00 0.00 H new ATOM 651 N ASP A 39 -27.647 2.078 3.338 1.00 0.00 N ATOM 652 CA ASP A 39 -28.694 1.058 3.184 1.00 0.00 C ATOM 653 C ASP A 39 -28.080 -0.357 3.091 1.00 0.00 C ATOM 654 O ASP A 39 -28.506 -1.272 3.809 1.00 0.00 O ATOM 655 CB ASP A 39 -29.545 1.370 1.921 1.00 0.00 C ATOM 656 CG ASP A 39 -30.765 0.441 1.749 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.788 0.666 2.427 1.00 0.00 O ATOM 658 OD2 ASP A 39 -30.712 -0.504 0.930 1.00 0.00 O ATOM 0 H ASP A 39 -27.498 2.634 2.496 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.338 1.082 4.063 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -29.890 2.403 1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -28.911 1.290 1.038 1.00 0.00 H new ATOM 663 N GLY A 40 -27.069 -0.510 2.212 1.00 0.00 N ATOM 664 CA GLY A 40 -26.441 -1.813 1.940 1.00 0.00 C ATOM 665 C GLY A 40 -25.479 -2.276 3.034 1.00 0.00 C ATOM 666 O GLY A 40 -25.318 -1.602 4.061 1.00 0.00 O ATOM 0 H GLY A 40 -26.670 0.261 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.222 -2.563 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -25.901 -1.755 0.995 1.00 0.00 H new ATOM 670 N GLU A 41 -24.833 -3.436 2.805 1.00 0.00 N ATOM 671 CA GLU A 41 -23.827 -4.001 3.724 1.00 0.00 C ATOM 672 C GLU A 41 -22.458 -3.348 3.462 1.00 0.00 C ATOM 673 O GLU A 41 -22.231 -2.805 2.385 1.00 0.00 O ATOM 674 CB GLU A 41 -23.745 -5.541 3.548 1.00 0.00 C ATOM 675 CG GLU A 41 -23.140 -6.025 2.211 1.00 0.00 C ATOM 676 CD GLU A 41 -23.149 -7.555 2.079 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.400 -8.226 2.823 1.00 0.00 O ATOM 678 OE2 GLU A 41 -23.912 -8.092 1.252 1.00 0.00 O ATOM 0 H GLU A 41 -24.995 -4.008 1.976 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.122 -3.791 4.752 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.152 -5.952 4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.749 -5.954 3.644 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.700 -5.589 1.384 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.115 -5.663 2.128 1.00 0.00 H new ATOM 685 N LEU A 42 -21.548 -3.411 4.442 1.00 0.00 N ATOM 686 CA LEU A 42 -20.208 -2.781 4.333 1.00 0.00 C ATOM 687 C LEU A 42 -19.314 -3.471 3.276 1.00 0.00 C ATOM 688 O LEU A 42 -18.358 -2.872 2.783 1.00 0.00 O ATOM 689 CB LEU A 42 -19.476 -2.741 5.695 1.00 0.00 C ATOM 690 CG LEU A 42 -19.297 -4.113 6.443 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.944 -4.182 7.177 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.463 -4.379 7.429 1.00 0.00 C ATOM 0 H LEU A 42 -21.708 -3.892 5.327 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.388 -1.757 4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.488 -2.308 5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.020 -2.063 6.353 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.311 -4.895 5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.853 -5.143 7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.133 -4.073 6.457 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.887 -3.378 7.911 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.306 -5.335 7.928 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.499 -3.583 8.173 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.404 -4.406 6.880 1.00 0.00 H new ATOM 704 N ALA A 43 -19.635 -4.728 2.934 1.00 0.00 N ATOM 705 CA ALA A 43 -18.981 -5.447 1.815 1.00 0.00 C ATOM 706 C ALA A 43 -19.447 -4.890 0.446 1.00 0.00 C ATOM 707 O ALA A 43 -18.829 -5.154 -0.583 1.00 0.00 O ATOM 708 CB ALA A 43 -19.268 -6.951 1.922 1.00 0.00 C ATOM 0 H ALA A 43 -20.348 -5.276 3.416 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.904 -5.290 1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -18.784 -7.473 1.097 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -18.880 -7.329 2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.344 -7.120 1.878 1.00 0.00 H new ATOM 714 N ASP A 44 -20.550 -4.127 0.463 1.00 0.00 N ATOM 715 CA ASP A 44 -21.119 -3.433 -0.717 1.00 0.00 C ATOM 716 C ASP A 44 -20.633 -1.963 -0.769 1.00 0.00 C ATOM 717 O ASP A 44 -20.742 -1.304 -1.811 1.00 0.00 O ATOM 718 CB ASP A 44 -22.679 -3.516 -0.656 1.00 0.00 C ATOM 719 CG ASP A 44 -23.419 -2.707 -1.743 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.399 -3.125 -2.922 1.00 0.00 O ATOM 721 OD2 ASP A 44 -24.031 -1.656 -1.429 1.00 0.00 O ATOM 0 H ASP A 44 -21.089 -3.967 1.314 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.777 -3.920 -1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.976 -4.562 -0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.008 -3.167 0.323 1.00 0.00 H new ATOM 726 N LEU A 45 -20.050 -1.487 0.359 1.00 0.00 N ATOM 727 CA LEU A 45 -19.654 -0.074 0.560 1.00 0.00 C ATOM 728 C LEU A 45 -18.667 0.410 -0.534 1.00 0.00 C ATOM 729 O LEU A 45 -17.513 -0.031 -0.581 1.00 0.00 O ATOM 730 CB LEU A 45 -19.037 0.088 1.978 1.00 0.00 C ATOM 731 CG LEU A 45 -18.742 1.539 2.454 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.007 2.423 2.446 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.086 1.532 3.848 1.00 0.00 C ATOM 0 H LEU A 45 -19.840 -2.081 1.162 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.544 0.551 0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.713 -0.374 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.105 -0.476 2.009 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.042 1.976 1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.752 3.427 2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.409 2.474 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.755 1.994 3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -17.888 2.557 4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.757 1.056 4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.148 0.978 3.806 1.00 0.00 H new ATOM 745 N THR A 46 -19.164 1.282 -1.434 1.00 0.00 N ATOM 746 CA THR A 46 -18.367 1.846 -2.539 1.00 0.00 C ATOM 747 C THR A 46 -17.441 2.975 -2.047 1.00 0.00 C ATOM 748 O THR A 46 -17.782 3.713 -1.113 1.00 0.00 O ATOM 749 CB THR A 46 -19.282 2.375 -3.699 1.00 0.00 C ATOM 750 OG1 THR A 46 -20.298 3.246 -3.178 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.945 1.229 -4.482 1.00 0.00 C ATOM 0 H THR A 46 -20.128 1.614 -1.414 1.00 0.00 H new ATOM 0 HA THR A 46 -17.751 1.035 -2.928 1.00 0.00 H new ATOM 0 HB THR A 46 -18.639 2.926 -4.386 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.860 3.570 -3.913 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.569 1.643 -5.274 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.175 0.594 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.562 0.636 -3.807 1.00 0.00 H new ATOM 759 N ASP A 47 -16.286 3.102 -2.724 1.00 0.00 N ATOM 760 CA ASP A 47 -15.221 4.082 -2.408 1.00 0.00 C ATOM 761 C ASP A 47 -15.774 5.513 -2.436 1.00 0.00 C ATOM 762 O ASP A 47 -15.424 6.339 -1.592 1.00 0.00 O ATOM 763 CB ASP A 47 -14.076 3.975 -3.450 1.00 0.00 C ATOM 764 CG ASP A 47 -13.411 2.591 -3.548 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.125 1.565 -3.628 1.00 0.00 O ATOM 766 OD2 ASP A 47 -12.174 2.524 -3.616 1.00 0.00 O ATOM 0 H ASP A 47 -16.058 2.514 -3.526 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.844 3.859 -1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.471 4.241 -4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.311 4.712 -3.204 1.00 0.00 H new ATOM 771 N ASP A 48 -16.650 5.768 -3.431 1.00 0.00 N ATOM 772 CA ASP A 48 -17.339 7.061 -3.637 1.00 0.00 C ATOM 773 C ASP A 48 -17.944 7.615 -2.330 1.00 0.00 C ATOM 774 O ASP A 48 -17.874 8.820 -2.064 1.00 0.00 O ATOM 775 CB ASP A 48 -18.459 6.885 -4.702 1.00 0.00 C ATOM 776 CG ASP A 48 -19.341 8.142 -4.889 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.894 9.114 -5.540 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.486 8.159 -4.381 1.00 0.00 O ATOM 0 H ASP A 48 -16.903 5.067 -4.128 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.598 7.781 -3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -18.002 6.627 -5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -19.093 6.046 -4.415 1.00 0.00 H new ATOM 783 N ILE A 49 -18.525 6.714 -1.529 1.00 0.00 N ATOM 784 CA ILE A 49 -19.160 7.055 -0.250 1.00 0.00 C ATOM 785 C ILE A 49 -18.124 7.567 0.765 1.00 0.00 C ATOM 786 O ILE A 49 -18.316 8.625 1.369 1.00 0.00 O ATOM 787 CB ILE A 49 -19.932 5.812 0.329 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.068 5.385 -0.659 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.488 6.083 1.751 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.814 4.115 -0.285 1.00 0.00 C ATOM 0 H ILE A 49 -18.568 5.720 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.876 7.857 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.225 4.988 0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.788 6.200 -0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.634 5.253 -1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.013 5.198 2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -19.664 6.316 2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.178 6.926 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.579 3.908 -1.034 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.114 3.281 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.285 4.243 0.689 1.00 0.00 H new ATOM 802 N LEU A 50 -17.019 6.827 0.935 1.00 0.00 N ATOM 803 CA LEU A 50 -15.981 7.176 1.928 1.00 0.00 C ATOM 804 C LEU A 50 -15.311 8.503 1.573 1.00 0.00 C ATOM 805 O LEU A 50 -15.086 9.353 2.433 1.00 0.00 O ATOM 806 CB LEU A 50 -14.904 6.066 2.052 1.00 0.00 C ATOM 807 CG LEU A 50 -15.394 4.680 2.557 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.421 4.827 3.689 1.00 0.00 C ATOM 809 CD2 LEU A 50 -15.934 3.799 1.419 1.00 0.00 C ATOM 0 H LEU A 50 -16.817 5.982 0.400 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.484 7.273 2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.441 5.929 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.125 6.420 2.728 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.522 4.167 2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.743 3.839 4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -15.967 5.359 4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.283 5.388 3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.263 2.842 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -16.776 4.299 0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.146 3.630 0.685 1.00 0.00 H new ATOM 821 N ILE A 51 -15.023 8.665 0.290 1.00 0.00 N ATOM 822 CA ILE A 51 -14.396 9.870 -0.240 1.00 0.00 C ATOM 823 C ILE A 51 -15.328 11.088 -0.004 1.00 0.00 C ATOM 824 O ILE A 51 -14.977 11.978 0.768 1.00 0.00 O ATOM 825 CB ILE A 51 -13.964 9.650 -1.757 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.600 8.858 -1.855 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.855 10.976 -2.541 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.516 7.543 -1.092 1.00 0.00 C ATOM 0 H ILE A 51 -15.219 7.959 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.470 10.089 0.293 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.756 9.057 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.400 8.654 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.802 9.510 -1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.558 10.768 -3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.821 11.481 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.109 11.617 -2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.532 7.099 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.675 7.728 -0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.282 6.860 -1.459 1.00 0.00 H new ATOM 840 N TYR A 52 -16.542 11.053 -0.579 1.00 0.00 N ATOM 841 CA TYR A 52 -17.540 12.151 -0.470 1.00 0.00 C ATOM 842 C TYR A 52 -17.866 12.531 1.002 1.00 0.00 C ATOM 843 O TYR A 52 -17.714 13.695 1.392 1.00 0.00 O ATOM 844 CB TYR A 52 -18.848 11.770 -1.218 1.00 0.00 C ATOM 845 CG TYR A 52 -19.937 12.858 -1.175 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.837 14.008 -1.960 1.00 0.00 C ATOM 847 CD2 TYR A 52 -21.052 12.746 -0.336 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.802 14.997 -1.912 1.00 0.00 C ATOM 849 CE2 TYR A 52 -22.014 13.735 -0.285 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.885 14.855 -1.073 1.00 0.00 C ATOM 851 OH TYR A 52 -22.846 15.841 -1.017 1.00 0.00 O ATOM 0 H TYR A 52 -16.868 10.263 -1.136 1.00 0.00 H new ATOM 0 HA TYR A 52 -17.089 13.027 -0.935 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.608 11.552 -2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.248 10.853 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.989 14.128 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.162 11.868 0.284 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.707 15.878 -2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.865 13.630 0.371 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.542 15.584 -0.377 1.00 0.00 H new ATOM 861 N HIS A 53 -18.293 11.530 1.800 1.00 0.00 N ATOM 862 CA HIS A 53 -18.818 11.740 3.179 1.00 0.00 C ATOM 863 C HIS A 53 -17.744 12.319 4.113 1.00 0.00 C ATOM 864 O HIS A 53 -18.030 13.206 4.932 1.00 0.00 O ATOM 865 CB HIS A 53 -19.394 10.420 3.787 1.00 0.00 C ATOM 866 CG HIS A 53 -20.666 9.914 3.142 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.663 9.281 3.848 1.00 0.00 N ATOM 868 CD2 HIS A 53 -21.068 9.898 1.847 1.00 0.00 C ATOM 869 CE1 HIS A 53 -22.618 8.906 3.018 1.00 0.00 C ATOM 870 NE2 HIS A 53 -22.277 9.265 1.800 1.00 0.00 N ATOM 0 H HIS A 53 -18.286 10.551 1.513 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.629 12.463 3.094 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.634 9.643 3.712 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.583 10.580 4.849 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -21.664 9.126 4.856 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.530 10.311 1.006 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.527 8.391 3.293 1.00 0.00 H new ATOM 879 N LEU A 54 -16.500 11.833 3.968 1.00 0.00 N ATOM 880 CA LEU A 54 -15.381 12.275 4.816 1.00 0.00 C ATOM 881 C LEU A 54 -14.870 13.650 4.364 1.00 0.00 C ATOM 882 O LEU A 54 -14.374 14.403 5.186 1.00 0.00 O ATOM 883 CB LEU A 54 -14.239 11.214 4.860 1.00 0.00 C ATOM 884 CG LEU A 54 -14.437 10.015 5.851 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.455 10.497 7.317 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.696 9.191 5.519 1.00 0.00 C ATOM 0 H LEU A 54 -16.244 11.134 3.271 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.750 12.378 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.110 10.809 3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.311 11.722 5.120 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.580 9.353 5.726 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.594 9.642 7.979 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.510 10.987 7.550 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.274 11.202 7.458 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.793 8.371 6.231 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.576 9.831 5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.611 8.787 4.510 1.00 0.00 H new ATOM 898 N LYS A 55 -15.030 13.985 3.072 1.00 0.00 N ATOM 899 CA LYS A 55 -14.690 15.323 2.548 1.00 0.00 C ATOM 900 C LYS A 55 -15.675 16.390 3.059 1.00 0.00 C ATOM 901 O LYS A 55 -15.290 17.531 3.266 1.00 0.00 O ATOM 902 CB LYS A 55 -14.669 15.319 1.006 1.00 0.00 C ATOM 903 CG LYS A 55 -13.461 14.581 0.387 1.00 0.00 C ATOM 904 CD LYS A 55 -13.421 14.623 -1.161 1.00 0.00 C ATOM 905 CE LYS A 55 -14.790 14.375 -1.820 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.694 14.301 -3.306 1.00 0.00 N ATOM 0 H LYS A 55 -15.395 13.345 2.367 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.694 15.574 2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.587 14.856 0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.670 16.350 0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.542 15.020 0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.479 13.541 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.044 15.595 -1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.714 13.874 -1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.212 13.446 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.476 15.175 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.639 14.133 -3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.316 15.197 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.060 13.521 -3.575 1.00 0.00 H new ATOM 920 N MET A 56 -16.949 16.013 3.248 1.00 0.00 N ATOM 921 CA MET A 56 -17.985 16.940 3.780 1.00 0.00 C ATOM 922 C MET A 56 -17.566 17.545 5.146 1.00 0.00 C ATOM 923 O MET A 56 -17.866 18.712 5.434 1.00 0.00 O ATOM 924 CB MET A 56 -19.369 16.244 3.908 1.00 0.00 C ATOM 925 CG MET A 56 -19.974 15.740 2.587 1.00 0.00 C ATOM 926 SD MET A 56 -21.724 15.299 2.733 1.00 0.00 S ATOM 927 CE MET A 56 -21.714 14.160 4.118 1.00 0.00 C ATOM 0 H MET A 56 -17.296 15.076 3.043 1.00 0.00 H new ATOM 0 HA MET A 56 -18.075 17.752 3.058 1.00 0.00 H new ATOM 0 HB2 MET A 56 -19.271 15.399 4.590 1.00 0.00 H new ATOM 0 HB3 MET A 56 -20.068 16.944 4.366 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.862 16.511 1.825 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.413 14.870 2.245 1.00 0.00 H new ATOM 0 HE1 MET A 56 -22.286 13.269 3.860 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.687 13.878 4.350 1.00 0.00 H new ATOM 0 HE3 MET A 56 -22.163 14.640 4.987 1.00 0.00 H new