USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 273 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 Single : A 4 THR OG1 : rot 39:sc= 0.037 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -15:sc= 1.16 USER MOD Single : A 9 ASN : amide:sc= -3.95! C(o=-4!,f=-4.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -3.21! C(o=-3.2!,f=-11!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -5.52! C(o=-5.5!,f=-6.6!) USER MOD Single : A 18 LYS NZ :NH3+ 145:sc= -0.137 (180deg=-1.07) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.046) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -138:sc= -0.644 (180deg=-1.54!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 6.308 -4.231 -7.201 1.00 0.00 N ATOM 2 CA THR A 4 5.533 -3.142 -7.861 1.00 0.00 C ATOM 3 C THR A 4 5.871 -1.805 -7.204 1.00 0.00 C ATOM 4 O THR A 4 6.820 -1.141 -7.571 1.00 0.00 O ATOM 5 CB THR A 4 4.034 -3.429 -7.727 1.00 0.00 C ATOM 6 OG1 THR A 4 3.716 -4.613 -8.445 1.00 0.00 O ATOM 7 CG2 THR A 4 3.233 -2.255 -8.295 1.00 0.00 C ATOM 0 HA THR A 4 5.794 -3.095 -8.918 1.00 0.00 H new ATOM 0 HB THR A 4 3.782 -3.561 -6.675 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.434 -5.269 -8.328 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.167 -2.461 -8.199 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.478 -1.347 -7.744 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.483 -2.119 -9.347 1.00 0.00 H new ATOM 17 N ILE A 5 5.101 -1.408 -6.236 1.00 0.00 N ATOM 18 CA ILE A 5 5.366 -0.119 -5.550 1.00 0.00 C ATOM 19 C ILE A 5 6.542 -0.281 -4.583 1.00 0.00 C ATOM 20 O ILE A 5 6.980 -1.378 -4.300 1.00 0.00 O ATOM 21 CB ILE A 5 4.126 0.300 -4.772 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.877 0.121 -5.641 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.253 1.766 -4.370 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.892 1.149 -6.774 1.00 0.00 C ATOM 0 H ILE A 5 4.293 -1.925 -5.888 1.00 0.00 H new ATOM 0 HA ILE A 5 5.611 0.642 -6.291 1.00 0.00 H new ATOM 0 HB ILE A 5 4.036 -0.322 -3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.848 -0.888 -6.052 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.979 0.244 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.366 2.069 -3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.136 1.897 -3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.347 2.382 -5.265 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.003 1.022 -7.392 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.900 2.154 -6.353 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.783 1.004 -7.385 1.00 0.00 H new ATOM 36 N SER A 6 7.049 0.805 -4.072 1.00 0.00 N ATOM 37 CA SER A 6 8.190 0.727 -3.116 1.00 0.00 C ATOM 38 C SER A 6 7.960 1.739 -1.994 1.00 0.00 C ATOM 39 O SER A 6 7.969 2.933 -2.214 1.00 0.00 O ATOM 40 CB SER A 6 9.494 1.057 -3.844 1.00 0.00 C ATOM 41 OG SER A 6 9.232 1.222 -5.231 1.00 0.00 O ATOM 0 H SER A 6 6.721 1.749 -4.276 1.00 0.00 H new ATOM 0 HA SER A 6 8.259 -0.279 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.931 1.968 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.220 0.258 -3.692 1.00 0.00 H new ATOM 0 HG SER A 6 10.067 1.435 -5.698 1.00 0.00 H new ATOM 47 N CYS A 7 7.735 1.275 -0.794 1.00 0.00 N ATOM 48 CA CYS A 7 7.488 2.223 0.327 1.00 0.00 C ATOM 49 C CYS A 7 8.135 1.706 1.612 1.00 0.00 C ATOM 50 O CYS A 7 8.746 0.655 1.639 1.00 0.00 O ATOM 51 CB CYS A 7 5.981 2.357 0.545 1.00 0.00 C ATOM 52 SG CYS A 7 5.203 0.728 0.411 1.00 0.00 S ATOM 0 H CYS A 7 7.712 0.286 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 7 7.921 3.191 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.782 2.787 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.555 3.037 -0.193 1.00 0.00 H new ATOM 57 N THR A 8 7.996 2.443 2.680 1.00 0.00 N ATOM 58 CA THR A 8 8.587 2.012 3.976 1.00 0.00 C ATOM 59 C THR A 8 7.602 2.330 5.103 1.00 0.00 C ATOM 60 O THR A 8 7.954 2.340 6.266 1.00 0.00 O ATOM 61 CB THR A 8 9.899 2.763 4.217 1.00 0.00 C ATOM 62 OG1 THR A 8 10.397 2.441 5.509 1.00 0.00 O ATOM 63 CG2 THR A 8 9.650 4.270 4.127 1.00 0.00 C ATOM 0 H THR A 8 7.495 3.331 2.709 1.00 0.00 H new ATOM 0 HA THR A 8 8.786 0.941 3.951 1.00 0.00 H new ATOM 0 HB THR A 8 10.629 2.471 3.462 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.689 2.015 6.036 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.585 4.804 4.299 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.268 4.517 3.137 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.920 4.564 4.881 1.00 0.00 H new ATOM 71 N ASN A 9 6.369 2.592 4.763 1.00 0.00 N ATOM 72 CA ASN A 9 5.357 2.911 5.809 1.00 0.00 C ATOM 73 C ASN A 9 3.976 2.443 5.341 1.00 0.00 C ATOM 74 O ASN A 9 3.734 2.269 4.163 1.00 0.00 O ATOM 75 CB ASN A 9 5.331 4.422 6.047 1.00 0.00 C ATOM 76 CG ASN A 9 6.727 4.898 6.460 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.298 4.392 7.404 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.300 5.856 5.787 1.00 0.00 N ATOM 0 H ASN A 9 6.019 2.599 3.805 1.00 0.00 H new ATOM 0 HA ASN A 9 5.618 2.402 6.737 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.012 4.938 5.141 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.607 4.666 6.824 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.229 6.181 6.053 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.819 6.280 4.994 1.00 0.00 H new ATOM 85 N GLU A 10 3.071 2.231 6.258 1.00 0.00 N ATOM 86 CA GLU A 10 1.709 1.766 5.873 1.00 0.00 C ATOM 87 C GLU A 10 0.962 2.881 5.137 1.00 0.00 C ATOM 88 O GLU A 10 0.197 2.630 4.226 1.00 0.00 O ATOM 89 CB GLU A 10 0.932 1.381 7.133 1.00 0.00 C ATOM 90 CG GLU A 10 -0.102 0.307 6.790 1.00 0.00 C ATOM 91 CD GLU A 10 -1.232 0.340 7.820 1.00 0.00 C ATOM 92 OE1 GLU A 10 -1.019 0.893 8.887 1.00 0.00 O ATOM 93 OE2 GLU A 10 -2.291 -0.187 7.525 1.00 0.00 O ATOM 0 H GLU A 10 3.217 2.360 7.259 1.00 0.00 H new ATOM 0 HA GLU A 10 1.799 0.902 5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.617 1.010 7.896 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.436 2.258 7.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.502 0.478 5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.368 -0.676 6.782 1.00 0.00 H new ATOM 100 N LYS A 11 1.164 4.109 5.528 1.00 0.00 N ATOM 101 CA LYS A 11 0.451 5.231 4.851 1.00 0.00 C ATOM 102 C LYS A 11 0.998 5.420 3.435 1.00 0.00 C ATOM 103 O LYS A 11 0.440 6.151 2.639 1.00 0.00 O ATOM 104 CB LYS A 11 0.653 6.522 5.648 1.00 0.00 C ATOM 105 CG LYS A 11 -0.284 7.602 5.105 1.00 0.00 C ATOM 106 CD LYS A 11 -0.580 8.627 6.201 1.00 0.00 C ATOM 107 CE LYS A 11 -1.711 9.549 5.744 1.00 0.00 C ATOM 108 NZ LYS A 11 -2.111 10.442 6.867 1.00 0.00 N ATOM 0 H LYS A 11 1.790 4.385 6.285 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.612 4.995 4.797 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.451 6.346 6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.689 6.852 5.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.172 8.095 4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.212 7.150 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.861 8.118 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.314 9.211 6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.386 10.144 4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.565 8.958 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.880 11.069 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.437 9.866 7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.295 11.016 7.162 1.00 0.00 H new ATOM 122 N GLN A 12 2.081 4.772 3.108 1.00 0.00 N ATOM 123 CA GLN A 12 2.650 4.926 1.740 1.00 0.00 C ATOM 124 C GLN A 12 1.739 4.228 0.728 1.00 0.00 C ATOM 125 O GLN A 12 1.830 4.451 -0.463 1.00 0.00 O ATOM 126 CB GLN A 12 4.043 4.298 1.690 1.00 0.00 C ATOM 127 CG GLN A 12 5.070 5.292 2.235 1.00 0.00 C ATOM 128 CD GLN A 12 6.052 5.673 1.125 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.102 5.029 0.096 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.839 6.700 1.292 1.00 0.00 N ATOM 0 H GLN A 12 2.595 4.145 3.726 1.00 0.00 H new ATOM 0 HA GLN A 12 2.722 5.986 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.061 3.381 2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.294 4.025 0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.566 6.183 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.607 4.852 3.075 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.796 7.240 2.156 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.497 6.963 0.558 1.00 0.00 H new ATOM 139 N CYS A 13 0.858 3.386 1.194 1.00 0.00 N ATOM 140 CA CYS A 13 -0.063 2.678 0.261 1.00 0.00 C ATOM 141 C CYS A 13 -1.504 3.106 0.547 1.00 0.00 C ATOM 142 O CYS A 13 -2.443 2.571 -0.010 1.00 0.00 O ATOM 143 CB CYS A 13 0.069 1.165 0.463 1.00 0.00 C ATOM 144 SG CYS A 13 1.818 0.726 0.613 1.00 0.00 S ATOM 0 H CYS A 13 0.736 3.158 2.181 1.00 0.00 H new ATOM 0 HA CYS A 13 0.195 2.931 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.472 0.858 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.379 0.635 -0.377 1.00 0.00 H new ATOM 149 N TYR A 14 -1.688 4.065 1.414 1.00 0.00 N ATOM 150 CA TYR A 14 -3.070 4.524 1.733 1.00 0.00 C ATOM 151 C TYR A 14 -3.607 5.405 0.600 1.00 0.00 C ATOM 152 O TYR A 14 -4.667 5.142 0.070 1.00 0.00 O ATOM 153 CB TYR A 14 -3.060 5.315 3.044 1.00 0.00 C ATOM 154 CG TYR A 14 -3.549 4.434 4.167 1.00 0.00 C ATOM 155 CD1 TYR A 14 -3.174 3.086 4.215 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.382 4.964 5.160 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.630 2.268 5.256 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.838 4.146 6.202 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.462 2.799 6.249 1.00 0.00 C ATOM 160 OH TYR A 14 -4.912 1.993 7.275 1.00 0.00 O ATOM 0 H TYR A 14 -0.943 4.549 1.914 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.718 3.654 1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.052 5.671 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.696 6.195 2.955 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.533 2.677 3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.673 6.003 5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.340 1.228 5.293 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.479 4.555 6.969 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.478 2.518 7.879 1.00 0.00 H new ATOM 170 N PRO A 15 -2.862 6.427 0.260 1.00 0.00 N ATOM 171 CA PRO A 15 -3.250 7.364 -0.810 1.00 0.00 C ATOM 172 C PRO A 15 -2.989 6.745 -2.186 1.00 0.00 C ATOM 173 O PRO A 15 -3.570 7.143 -3.176 1.00 0.00 O ATOM 174 CB PRO A 15 -2.342 8.574 -0.576 1.00 0.00 C ATOM 175 CG PRO A 15 -1.126 8.056 0.229 1.00 0.00 C ATOM 176 CD PRO A 15 -1.571 6.744 0.903 1.00 0.00 C ATOM 0 HA PRO A 15 -4.309 7.621 -0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.024 9.010 -1.523 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.868 9.354 -0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.272 7.885 -0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.814 8.788 0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.842 5.949 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.682 6.867 1.980 1.00 0.00 H new ATOM 184 N HIS A 16 -2.117 5.778 -2.255 1.00 0.00 N ATOM 185 CA HIS A 16 -1.817 5.137 -3.565 1.00 0.00 C ATOM 186 C HIS A 16 -2.952 4.167 -3.926 1.00 0.00 C ATOM 187 O HIS A 16 -3.479 4.191 -5.021 1.00 0.00 O ATOM 188 CB HIS A 16 -0.457 4.406 -3.462 1.00 0.00 C ATOM 189 CG HIS A 16 -0.576 2.948 -3.842 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.274 2.487 -5.114 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.959 1.842 -3.123 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.478 1.157 -5.122 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.896 0.712 -3.933 1.00 0.00 N ATOM 0 H HIS A 16 -1.599 5.404 -1.460 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.749 5.885 -4.355 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.269 4.894 -4.113 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.077 4.487 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.263 1.848 -2.087 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.323 0.526 -5.984 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.120 -0.249 -3.675 1.00 0.00 H new ATOM 201 N CYS A 17 -3.326 3.312 -3.016 1.00 0.00 N ATOM 202 CA CYS A 17 -4.416 2.341 -3.310 1.00 0.00 C ATOM 203 C CYS A 17 -5.775 3.036 -3.211 1.00 0.00 C ATOM 204 O CYS A 17 -6.702 2.703 -3.921 1.00 0.00 O ATOM 205 CB CYS A 17 -4.356 1.189 -2.307 1.00 0.00 C ATOM 206 SG CYS A 17 -3.434 -0.189 -3.035 1.00 0.00 S ATOM 0 H CYS A 17 -2.924 3.244 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.287 1.953 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.874 1.518 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.364 0.868 -2.043 1.00 0.00 H new ATOM 211 N LYS A 18 -5.905 3.998 -2.340 1.00 0.00 N ATOM 212 CA LYS A 18 -7.211 4.703 -2.211 1.00 0.00 C ATOM 213 C LYS A 18 -7.572 5.341 -3.553 1.00 0.00 C ATOM 214 O LYS A 18 -8.695 5.258 -4.011 1.00 0.00 O ATOM 215 CB LYS A 18 -7.106 5.790 -1.139 1.00 0.00 C ATOM 216 CG LYS A 18 -8.490 6.392 -0.885 1.00 0.00 C ATOM 217 CD LYS A 18 -8.724 7.562 -1.843 1.00 0.00 C ATOM 218 CE LYS A 18 -8.943 8.845 -1.039 1.00 0.00 C ATOM 219 NZ LYS A 18 -7.786 9.060 -0.124 1.00 0.00 N ATOM 0 H LYS A 18 -5.168 4.325 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.984 3.990 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.706 5.369 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.413 6.567 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.259 5.633 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.565 6.733 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.868 7.678 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.591 7.362 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.051 9.695 -1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.867 8.774 -0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.596 10.079 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.007 8.668 0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.946 8.583 -0.509 1.00 0.00 H new ATOM 233 N LYS A 19 -6.627 5.975 -4.190 1.00 0.00 N ATOM 234 CA LYS A 19 -6.913 6.617 -5.504 1.00 0.00 C ATOM 235 C LYS A 19 -6.882 5.557 -6.608 1.00 0.00 C ATOM 236 O LYS A 19 -7.473 5.724 -7.657 1.00 0.00 O ATOM 237 CB LYS A 19 -5.852 7.682 -5.790 1.00 0.00 C ATOM 238 CG LYS A 19 -6.005 8.182 -7.228 1.00 0.00 C ATOM 239 CD LYS A 19 -6.133 9.707 -7.225 1.00 0.00 C ATOM 240 CE LYS A 19 -4.760 10.334 -6.983 1.00 0.00 C ATOM 241 NZ LYS A 19 -4.929 11.674 -6.354 1.00 0.00 N ATOM 0 H LYS A 19 -5.668 6.076 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.898 7.082 -5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.958 8.512 -5.092 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.855 7.266 -5.642 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.144 7.880 -7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.885 7.733 -7.689 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.539 10.050 -8.177 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.830 10.022 -6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.163 9.690 -6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.220 10.428 -7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.995 12.101 -6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.483 12.287 -6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.427 11.571 -5.447 1.00 0.00 H new ATOM 255 N GLU A 20 -6.197 4.468 -6.383 1.00 0.00 N ATOM 256 CA GLU A 20 -6.130 3.402 -7.425 1.00 0.00 C ATOM 257 C GLU A 20 -7.523 2.809 -7.644 1.00 0.00 C ATOM 258 O GLU A 20 -8.019 2.761 -8.752 1.00 0.00 O ATOM 259 CB GLU A 20 -5.173 2.299 -6.969 1.00 0.00 C ATOM 260 CG GLU A 20 -4.114 2.064 -8.048 1.00 0.00 C ATOM 261 CD GLU A 20 -3.484 0.683 -7.856 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.209 -0.294 -7.935 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.285 0.627 -7.635 1.00 0.00 O ATOM 0 H GLU A 20 -5.682 4.270 -5.525 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.769 3.833 -8.359 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.695 2.582 -6.031 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.726 1.379 -6.780 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.566 2.134 -9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.346 2.836 -7.993 1.00 0.00 H new ATOM 270 N THR A 21 -8.158 2.352 -6.599 1.00 0.00 N ATOM 271 CA THR A 21 -9.516 1.760 -6.756 1.00 0.00 C ATOM 272 C THR A 21 -10.502 2.467 -5.822 1.00 0.00 C ATOM 273 O THR A 21 -11.662 2.630 -6.141 1.00 0.00 O ATOM 274 CB THR A 21 -9.466 0.269 -6.413 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.786 -0.213 -6.210 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.643 0.062 -5.142 1.00 0.00 C ATOM 0 H THR A 21 -7.796 2.363 -5.646 1.00 0.00 H new ATOM 0 HA THR A 21 -9.846 1.886 -7.787 1.00 0.00 H new ATOM 0 HB THR A 21 -9.002 -0.277 -7.234 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.756 -1.168 -5.992 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.609 -1.000 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.630 0.431 -5.301 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.103 0.607 -4.318 1.00 0.00 H new ATOM 284 N GLY A 22 -10.053 2.892 -4.672 1.00 0.00 N ATOM 285 CA GLY A 22 -10.973 3.590 -3.730 1.00 0.00 C ATOM 286 C GLY A 22 -10.923 2.915 -2.358 1.00 0.00 C ATOM 287 O GLY A 22 -11.919 2.814 -1.670 1.00 0.00 O ATOM 0 H GLY A 22 -9.093 2.786 -4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.689 4.638 -3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.991 3.568 -4.119 1.00 0.00 H new ATOM 291 N TYR A 23 -9.772 2.450 -1.954 1.00 0.00 N ATOM 292 CA TYR A 23 -9.666 1.783 -0.627 1.00 0.00 C ATOM 293 C TYR A 23 -8.329 2.154 0.030 1.00 0.00 C ATOM 294 O TYR A 23 -7.282 1.784 -0.462 1.00 0.00 O ATOM 295 CB TYR A 23 -9.731 0.266 -0.818 1.00 0.00 C ATOM 296 CG TYR A 23 -11.144 -0.212 -0.587 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.061 -0.215 -1.644 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.536 -0.654 0.683 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.371 -0.661 -1.432 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.846 -1.099 0.894 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.763 -1.103 -0.163 1.00 0.00 C ATOM 302 OH TYR A 23 -15.055 -1.543 0.046 1.00 0.00 O ATOM 0 H TYR A 23 -8.903 2.503 -2.485 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.487 2.110 0.011 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.407 0.002 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.051 -0.228 -0.124 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.758 0.127 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.828 -0.651 1.499 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.079 -0.664 -2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.149 -1.439 1.873 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.161 -1.815 0.982 1.00 0.00 H new ATOM 312 N PRO A 24 -8.400 2.873 1.125 1.00 0.00 N ATOM 313 CA PRO A 24 -7.201 3.301 1.865 1.00 0.00 C ATOM 314 C PRO A 24 -6.658 2.147 2.713 1.00 0.00 C ATOM 315 O PRO A 24 -5.614 2.250 3.325 1.00 0.00 O ATOM 316 CB PRO A 24 -7.714 4.437 2.754 1.00 0.00 C ATOM 317 CG PRO A 24 -9.239 4.224 2.898 1.00 0.00 C ATOM 318 CD PRO A 24 -9.672 3.325 1.723 1.00 0.00 C ATOM 0 HA PRO A 24 -6.383 3.612 1.215 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.226 4.419 3.728 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.498 5.408 2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.476 3.754 3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.767 5.177 2.872 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.272 2.482 2.066 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.277 3.875 1.003 1.00 0.00 H new ATOM 326 N ASN A 25 -7.363 1.048 2.755 1.00 0.00 N ATOM 327 CA ASN A 25 -6.890 -0.113 3.563 1.00 0.00 C ATOM 328 C ASN A 25 -5.716 -0.788 2.851 1.00 0.00 C ATOM 329 O ASN A 25 -5.899 -1.590 1.957 1.00 0.00 O ATOM 330 CB ASN A 25 -8.034 -1.117 3.727 1.00 0.00 C ATOM 331 CG ASN A 25 -8.355 -1.291 5.213 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.504 -1.245 5.608 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.383 -1.489 6.061 1.00 0.00 N ATOM 0 H ASN A 25 -8.246 0.904 2.265 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.566 0.234 4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.917 -0.768 3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.755 -2.076 3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.588 -1.605 7.053 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.419 -1.528 5.731 1.00 0.00 H new ATOM 340 N ALA A 26 -4.510 -0.468 3.237 1.00 0.00 N ATOM 341 CA ALA A 26 -3.328 -1.091 2.577 1.00 0.00 C ATOM 342 C ALA A 26 -2.169 -1.181 3.573 1.00 0.00 C ATOM 343 O ALA A 26 -2.159 -0.518 4.590 1.00 0.00 O ATOM 344 CB ALA A 26 -2.905 -0.235 1.381 1.00 0.00 C ATOM 0 H ALA A 26 -4.293 0.197 3.980 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.590 -2.093 2.237 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.040 -0.689 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.728 -0.172 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.645 0.766 1.724 1.00 0.00 H new ATOM 350 N LYS A 27 -1.190 -2.000 3.289 1.00 0.00 N ATOM 351 CA LYS A 27 -0.033 -2.130 4.219 1.00 0.00 C ATOM 352 C LYS A 27 1.264 -2.237 3.414 1.00 0.00 C ATOM 353 O LYS A 27 1.353 -2.979 2.456 1.00 0.00 O ATOM 354 CB LYS A 27 -0.207 -3.390 5.071 1.00 0.00 C ATOM 355 CG LYS A 27 -0.823 -4.501 4.218 1.00 0.00 C ATOM 356 CD LYS A 27 -0.028 -5.792 4.409 1.00 0.00 C ATOM 357 CE LYS A 27 -0.902 -6.993 4.042 1.00 0.00 C ATOM 358 NZ LYS A 27 -1.474 -7.588 5.284 1.00 0.00 N ATOM 0 H LYS A 27 -1.143 -2.583 2.454 1.00 0.00 H new ATOM 0 HA LYS A 27 0.013 -1.253 4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.757 -3.712 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.847 -3.177 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.864 -4.657 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.819 -4.211 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.866 -5.776 3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.306 -5.875 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.704 -6.682 3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.311 -7.737 3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.068 -8.405 5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.702 -7.899 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.051 -6.876 5.776 1.00 0.00 H new ATOM 372 N CYS A 28 2.274 -1.501 3.795 1.00 0.00 N ATOM 373 CA CYS A 28 3.566 -1.563 3.054 1.00 0.00 C ATOM 374 C CYS A 28 4.454 -2.644 3.676 1.00 0.00 C ATOM 375 O CYS A 28 4.835 -2.560 4.827 1.00 0.00 O ATOM 376 CB CYS A 28 4.272 -0.207 3.137 1.00 0.00 C ATOM 377 SG CYS A 28 5.758 -0.232 2.101 1.00 0.00 S ATOM 0 H CYS A 28 2.259 -0.859 4.588 1.00 0.00 H new ATOM 0 HA CYS A 28 3.376 -1.805 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.600 0.585 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.540 0.012 4.170 1.00 0.00 H new ATOM 382 N MET A 29 4.783 -3.658 2.926 1.00 0.00 N ATOM 383 CA MET A 29 5.642 -4.744 3.474 1.00 0.00 C ATOM 384 C MET A 29 6.718 -5.109 2.449 1.00 0.00 C ATOM 385 O MET A 29 6.430 -5.394 1.304 1.00 0.00 O ATOM 386 CB MET A 29 4.781 -5.975 3.768 1.00 0.00 C ATOM 387 CG MET A 29 3.907 -6.289 2.554 1.00 0.00 C ATOM 388 SD MET A 29 3.814 -8.083 2.327 1.00 0.00 S ATOM 389 CE MET A 29 2.378 -8.373 3.387 1.00 0.00 C ATOM 0 H MET A 29 4.494 -3.782 1.956 1.00 0.00 H new ATOM 0 HA MET A 29 6.117 -4.403 4.394 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.417 -6.829 4.002 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.156 -5.794 4.642 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.908 -5.877 2.695 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.322 -5.820 1.662 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.543 -9.268 3.987 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.233 -7.517 4.046 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.491 -8.509 2.769 1.00 0.00 H new ATOM 399 N ASN A 30 7.958 -5.104 2.854 1.00 0.00 N ATOM 400 CA ASN A 30 9.056 -5.454 1.909 1.00 0.00 C ATOM 401 C ASN A 30 8.926 -4.622 0.629 1.00 0.00 C ATOM 402 O ASN A 30 8.867 -5.152 -0.463 1.00 0.00 O ATOM 403 CB ASN A 30 8.977 -6.941 1.562 1.00 0.00 C ATOM 404 CG ASN A 30 10.382 -7.546 1.588 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.940 -7.769 2.644 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.982 -7.819 0.462 1.00 0.00 N ATOM 0 H ASN A 30 8.259 -4.872 3.801 1.00 0.00 H new ATOM 0 HA ASN A 30 10.016 -5.240 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.334 -7.458 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.531 -7.072 0.576 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.920 -8.220 0.468 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.513 -7.632 -0.424 1.00 0.00 H new ATOM 413 N ARG A 31 8.892 -3.324 0.753 1.00 0.00 N ATOM 414 CA ARG A 31 8.777 -2.461 -0.458 1.00 0.00 C ATOM 415 C ARG A 31 7.637 -2.964 -1.350 1.00 0.00 C ATOM 416 O ARG A 31 7.748 -2.976 -2.559 1.00 0.00 O ATOM 417 CB ARG A 31 10.091 -2.511 -1.242 1.00 0.00 C ATOM 418 CG ARG A 31 10.998 -1.360 -0.802 1.00 0.00 C ATOM 419 CD ARG A 31 11.985 -1.031 -1.923 1.00 0.00 C ATOM 420 NE ARG A 31 13.379 -1.145 -1.408 1.00 0.00 N ATOM 421 CZ ARG A 31 14.335 -1.562 -2.194 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.653 -0.873 -3.256 1.00 0.00 N ATOM 423 NH2 ARG A 31 14.973 -2.666 -1.915 1.00 0.00 N ATOM 0 H ARG A 31 8.939 -2.823 1.640 1.00 0.00 H new ATOM 0 HA ARG A 31 8.568 -1.436 -0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.590 -3.465 -1.073 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.891 -2.441 -2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.398 -0.482 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.538 -1.635 0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.839 -1.712 -2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.805 -0.023 -2.296 1.00 0.00 H new ATOM 0 HE ARG A 31 13.587 -0.897 -0.441 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.155 -0.009 -3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.400 -1.198 -3.870 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.725 -3.202 -1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.720 -2.992 -2.528 1.00 0.00 H new ATOM 437 N LYS A 32 6.546 -3.377 -0.766 1.00 0.00 N ATOM 438 CA LYS A 32 5.409 -3.876 -1.593 1.00 0.00 C ATOM 439 C LYS A 32 4.089 -3.355 -1.021 1.00 0.00 C ATOM 440 O LYS A 32 3.688 -3.716 0.067 1.00 0.00 O ATOM 441 CB LYS A 32 5.401 -5.404 -1.580 1.00 0.00 C ATOM 442 CG LYS A 32 5.560 -5.926 -3.009 1.00 0.00 C ATOM 443 CD LYS A 32 7.041 -5.920 -3.393 1.00 0.00 C ATOM 444 CE LYS A 32 7.736 -7.127 -2.764 1.00 0.00 C ATOM 445 NZ LYS A 32 8.527 -7.843 -3.805 1.00 0.00 N ATOM 0 H LYS A 32 6.392 -3.391 0.242 1.00 0.00 H new ATOM 0 HA LYS A 32 5.525 -3.521 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.210 -5.777 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.469 -5.770 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.158 -6.936 -3.085 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.992 -5.304 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.146 -5.951 -4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.512 -4.998 -3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.390 -6.803 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.997 -7.799 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.000 -8.665 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.892 -8.165 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.241 -7.200 -4.202 1.00 0.00 H new ATOM 459 N CYS A 33 3.408 -2.513 -1.747 1.00 0.00 N ATOM 460 CA CYS A 33 2.114 -1.973 -1.242 1.00 0.00 C ATOM 461 C CYS A 33 1.020 -3.031 -1.400 1.00 0.00 C ATOM 462 O CYS A 33 0.328 -3.080 -2.398 1.00 0.00 O ATOM 463 CB CYS A 33 1.734 -0.726 -2.043 1.00 0.00 C ATOM 464 SG CYS A 33 2.499 0.732 -1.289 1.00 0.00 S ATOM 0 H CYS A 33 3.691 -2.175 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 33 2.218 -1.713 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.064 -0.830 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.650 -0.611 -2.065 1.00 0.00 H new ATOM 469 N LYS A 34 0.853 -3.876 -0.420 1.00 0.00 N ATOM 470 CA LYS A 34 -0.200 -4.926 -0.513 1.00 0.00 C ATOM 471 C LYS A 34 -1.505 -4.381 0.068 1.00 0.00 C ATOM 472 O LYS A 34 -1.639 -4.208 1.263 1.00 0.00 O ATOM 473 CB LYS A 34 0.235 -6.159 0.282 1.00 0.00 C ATOM 474 CG LYS A 34 0.296 -7.371 -0.651 1.00 0.00 C ATOM 475 CD LYS A 34 1.757 -7.741 -0.909 1.00 0.00 C ATOM 476 CE LYS A 34 1.964 -7.993 -2.403 1.00 0.00 C ATOM 477 NZ LYS A 34 2.953 -9.093 -2.590 1.00 0.00 N ATOM 0 H LYS A 34 1.400 -3.885 0.441 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.349 -5.203 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.211 -5.987 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.466 -6.347 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.231 -8.214 -0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.205 -7.145 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.412 -6.938 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.024 -8.631 -0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.017 -8.258 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.318 -7.085 -2.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.094 -9.264 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.859 -8.823 -2.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.597 -9.960 -2.139 1.00 0.00 H new ATOM 491 N CYS A 35 -2.468 -4.103 -0.766 1.00 0.00 N ATOM 492 CA CYS A 35 -3.757 -3.562 -0.254 1.00 0.00 C ATOM 493 C CYS A 35 -4.818 -4.663 -0.252 1.00 0.00 C ATOM 494 O CYS A 35 -4.601 -5.753 -0.743 1.00 0.00 O ATOM 495 CB CYS A 35 -4.220 -2.415 -1.154 1.00 0.00 C ATOM 496 SG CYS A 35 -2.840 -1.283 -1.446 1.00 0.00 S ATOM 0 H CYS A 35 -2.418 -4.227 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.614 -3.197 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.589 -2.808 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.048 -1.883 -0.686 1.00 0.00 H new ATOM 501 N PHE A 36 -5.967 -4.383 0.299 1.00 0.00 N ATOM 502 CA PHE A 36 -7.049 -5.405 0.338 1.00 0.00 C ATOM 503 C PHE A 36 -8.405 -4.699 0.351 1.00 0.00 C ATOM 504 O PHE A 36 -9.202 -4.880 1.250 1.00 0.00 O ATOM 505 CB PHE A 36 -6.902 -6.257 1.600 1.00 0.00 C ATOM 506 CG PHE A 36 -5.795 -7.264 1.399 1.00 0.00 C ATOM 507 CD1 PHE A 36 -5.760 -8.046 0.238 1.00 0.00 C ATOM 508 CD2 PHE A 36 -4.803 -7.416 2.375 1.00 0.00 C ATOM 509 CE1 PHE A 36 -4.734 -8.979 0.053 1.00 0.00 C ATOM 510 CE2 PHE A 36 -3.776 -8.350 2.190 1.00 0.00 C ATOM 511 CZ PHE A 36 -3.742 -9.131 1.028 1.00 0.00 C ATOM 0 H PHE A 36 -6.203 -3.487 0.725 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.979 -6.048 -0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.679 -5.622 2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.839 -6.769 1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.525 -7.929 -0.515 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.830 -6.813 3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.708 -9.582 -0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.011 -8.468 2.943 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.950 -9.851 0.884 1.00 0.00 H new ATOM 521 N GLY A 37 -8.671 -3.893 -0.639 1.00 0.00 N ATOM 522 CA GLY A 37 -9.973 -3.171 -0.684 1.00 0.00 C ATOM 523 C GLY A 37 -10.769 -3.626 -1.907 1.00 0.00 C ATOM 524 O GLY A 37 -11.159 -2.830 -2.738 1.00 0.00 O ATOM 0 H GLY A 37 -8.042 -3.703 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.541 -3.367 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.803 -2.095 -0.728 1.00 0.00 H new ATOM 528 N ARG A 38 -11.012 -4.902 -2.027 1.00 0.00 N ATOM 529 CA ARG A 38 -11.783 -5.407 -3.199 1.00 0.00 C ATOM 530 C ARG A 38 -12.209 -6.855 -2.946 1.00 0.00 C ATOM 531 O ARG A 38 -13.370 -7.157 -3.168 1.00 0.00 O ATOM 532 CB ARG A 38 -10.906 -5.343 -4.451 1.00 0.00 C ATOM 533 CG ARG A 38 -9.541 -5.965 -4.151 1.00 0.00 C ATOM 534 CD ARG A 38 -9.448 -7.340 -4.814 1.00 0.00 C ATOM 535 NE ARG A 38 -8.031 -7.799 -4.813 1.00 0.00 N ATOM 536 CZ ARG A 38 -7.249 -7.498 -5.813 1.00 0.00 C ATOM 537 NH1 ARG A 38 -7.567 -6.519 -6.617 1.00 0.00 N ATOM 538 NH2 ARG A 38 -6.151 -8.175 -6.010 1.00 0.00 N ATOM 539 OXT ARG A 38 -11.367 -7.635 -2.535 1.00 0.00 O ATOM 0 H ARG A 38 -10.710 -5.617 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.669 -4.790 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.387 -5.874 -5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.784 -4.308 -4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.746 -5.317 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.401 -6.059 -3.074 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.073 -8.056 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.824 -7.289 -5.836 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.673 -8.348 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.426 -5.991 -6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.956 -6.283 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.904 -8.940 -5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.540 -7.939 -6.792 1.00 0.00 H new TER 553 ARG A 38