USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 -16:sc= 0.845 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -2.76! C(o=-3.3!,f=-2.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -4.13! C(o=-4.1!,f=-4.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -5.99! C(o=-6!,f=-6.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 90:sc= -1.78! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.361 K(o=-0.36,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.75! C(o=-3.7!,f=-6.5!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= -0.0549 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 4.662 -2.926 -9.788 1.00 0.00 N ATOM 2 CA THR A 4 5.066 -2.819 -8.358 1.00 0.00 C ATOM 3 C THR A 4 5.584 -1.407 -8.081 1.00 0.00 C ATOM 4 O THR A 4 6.268 -0.815 -8.893 1.00 0.00 O ATOM 5 CB THR A 4 6.170 -3.835 -8.059 1.00 0.00 C ATOM 6 OG1 THR A 4 6.772 -4.251 -9.278 1.00 0.00 O ATOM 7 CG2 THR A 4 5.571 -5.046 -7.345 1.00 0.00 C ATOM 0 HA THR A 4 4.205 -3.023 -7.722 1.00 0.00 H new ATOM 0 HB THR A 4 6.924 -3.375 -7.420 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.195 -4.002 -10.030 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.358 -5.769 -7.132 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.110 -4.726 -6.410 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.817 -5.508 -7.982 1.00 0.00 H new ATOM 17 N ILE A 5 5.265 -0.862 -6.940 1.00 0.00 N ATOM 18 CA ILE A 5 5.739 0.513 -6.613 1.00 0.00 C ATOM 19 C ILE A 5 6.847 0.434 -5.562 1.00 0.00 C ATOM 20 O ILE A 5 7.175 -0.627 -5.069 1.00 0.00 O ATOM 21 CB ILE A 5 4.576 1.343 -6.060 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.250 0.830 -6.632 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.764 2.808 -6.454 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.085 1.489 -5.888 1.00 0.00 C ATOM 0 H ILE A 5 4.697 -1.308 -6.220 1.00 0.00 H new ATOM 0 HA ILE A 5 6.124 0.985 -7.517 1.00 0.00 H new ATOM 0 HB ILE A 5 4.558 1.253 -4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.189 1.055 -7.697 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.193 -0.254 -6.532 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.937 3.399 -6.061 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.703 3.178 -6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.786 2.893 -7.540 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.141 1.125 -6.294 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.144 1.241 -4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.140 2.571 -6.011 1.00 0.00 H new ATOM 36 N SER A 6 7.422 1.551 -5.211 1.00 0.00 N ATOM 37 CA SER A 6 8.502 1.548 -4.186 1.00 0.00 C ATOM 38 C SER A 6 8.083 2.446 -3.025 1.00 0.00 C ATOM 39 O SER A 6 8.619 3.521 -2.835 1.00 0.00 O ATOM 40 CB SER A 6 9.794 2.084 -4.802 1.00 0.00 C ATOM 41 OG SER A 6 10.074 1.375 -6.002 1.00 0.00 O ATOM 0 H SER A 6 7.189 2.468 -5.591 1.00 0.00 H new ATOM 0 HA SER A 6 8.669 0.532 -3.829 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.696 3.149 -5.010 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.619 1.971 -4.099 1.00 0.00 H new ATOM 0 HG SER A 6 10.901 1.718 -6.399 1.00 0.00 H new ATOM 47 N CYS A 7 7.121 2.024 -2.256 1.00 0.00 N ATOM 48 CA CYS A 7 6.659 2.865 -1.118 1.00 0.00 C ATOM 49 C CYS A 7 7.542 2.611 0.111 1.00 0.00 C ATOM 50 O CYS A 7 7.700 1.491 0.553 1.00 0.00 O ATOM 51 CB CYS A 7 5.170 2.549 -0.828 1.00 0.00 C ATOM 52 SG CYS A 7 4.951 1.641 0.733 1.00 0.00 S ATOM 0 H CYS A 7 6.635 1.134 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 7 6.744 3.922 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.604 3.480 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.759 1.962 -1.649 1.00 0.00 H new ATOM 57 N THR A 8 8.099 3.647 0.672 1.00 0.00 N ATOM 58 CA THR A 8 8.949 3.471 1.880 1.00 0.00 C ATOM 59 C THR A 8 8.088 3.708 3.123 1.00 0.00 C ATOM 60 O THR A 8 8.584 3.816 4.227 1.00 0.00 O ATOM 61 CB THR A 8 10.098 4.481 1.849 1.00 0.00 C ATOM 62 OG1 THR A 8 9.642 5.729 2.353 1.00 0.00 O ATOM 63 CG2 THR A 8 10.585 4.656 0.409 1.00 0.00 C ATOM 0 H THR A 8 8.002 4.608 0.345 1.00 0.00 H new ATOM 0 HA THR A 8 9.363 2.463 1.902 1.00 0.00 H new ATOM 0 HB THR A 8 10.920 4.118 2.466 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.377 6.377 2.336 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.404 5.375 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.934 3.698 0.024 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.765 5.020 -0.211 1.00 0.00 H new ATOM 71 N ASN A 9 6.795 3.789 2.945 1.00 0.00 N ATOM 72 CA ASN A 9 5.888 4.019 4.103 1.00 0.00 C ATOM 73 C ASN A 9 4.440 3.801 3.652 1.00 0.00 C ATOM 74 O ASN A 9 4.159 3.773 2.471 1.00 0.00 O ATOM 75 CB ASN A 9 6.055 5.453 4.608 1.00 0.00 C ATOM 76 CG ASN A 9 7.203 5.510 5.617 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.268 4.616 6.566 1.00 0.00 O flip ATOM 78 ND2 ASN A 9 8.051 6.377 5.542 1.00 0.00 N flip ATOM 0 H ASN A 9 6.328 3.705 2.042 1.00 0.00 H new ATOM 0 HA ASN A 9 6.134 3.325 4.907 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.258 6.122 3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.131 5.796 5.073 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.001 7.076 4.801 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.812 6.406 6.220 1.00 0.00 H new ATOM 85 N PRO A 10 3.564 3.652 4.611 1.00 0.00 N ATOM 86 CA PRO A 10 2.130 3.429 4.349 1.00 0.00 C ATOM 87 C PRO A 10 1.429 4.737 3.973 1.00 0.00 C ATOM 88 O PRO A 10 0.401 4.739 3.326 1.00 0.00 O ATOM 89 CB PRO A 10 1.602 2.908 5.685 1.00 0.00 C ATOM 90 CG PRO A 10 2.599 3.378 6.769 1.00 0.00 C ATOM 91 CD PRO A 10 3.921 3.691 6.044 1.00 0.00 C ATOM 0 HA PRO A 10 1.956 2.745 3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.603 3.295 5.884 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.526 1.821 5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.222 4.261 7.286 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.744 2.605 7.523 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.312 4.667 6.331 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.690 2.957 6.283 1.00 0.00 H new ATOM 99 N LYS A 11 1.972 5.845 4.384 1.00 0.00 N ATOM 100 CA LYS A 11 1.339 7.158 4.070 1.00 0.00 C ATOM 101 C LYS A 11 1.079 7.268 2.569 1.00 0.00 C ATOM 102 O LYS A 11 0.014 7.667 2.144 1.00 0.00 O ATOM 103 CB LYS A 11 2.267 8.291 4.510 1.00 0.00 C ATOM 104 CG LYS A 11 1.447 9.373 5.213 1.00 0.00 C ATOM 105 CD LYS A 11 1.526 9.170 6.727 1.00 0.00 C ATOM 106 CE LYS A 11 0.556 10.127 7.423 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.714 9.411 7.734 1.00 0.00 N ATOM 0 H LYS A 11 2.833 5.901 4.928 1.00 0.00 H new ATOM 0 HA LYS A 11 0.391 7.232 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.035 7.907 5.181 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.781 8.712 3.646 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.825 10.360 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.409 9.329 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.280 8.139 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.543 9.349 7.076 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.003 10.511 8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.354 10.986 6.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.373 10.062 8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.143 9.065 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.514 8.605 8.361 1.00 0.00 H new ATOM 121 N GLN A 12 2.039 6.920 1.759 1.00 0.00 N ATOM 122 CA GLN A 12 1.826 7.014 0.284 1.00 0.00 C ATOM 123 C GLN A 12 0.957 5.837 -0.169 1.00 0.00 C ATOM 124 O GLN A 12 0.210 5.929 -1.129 1.00 0.00 O ATOM 125 CB GLN A 12 3.172 6.982 -0.442 1.00 0.00 C ATOM 126 CG GLN A 12 3.890 5.667 -0.144 1.00 0.00 C ATOM 127 CD GLN A 12 5.364 5.794 -0.534 1.00 0.00 C ATOM 128 OE1 GLN A 12 6.222 5.903 0.319 1.00 0.00 O ATOM 129 NE2 GLN A 12 5.697 5.791 -1.797 1.00 0.00 N ATOM 0 H GLN A 12 2.955 6.577 2.049 1.00 0.00 H new ATOM 0 HA GLN A 12 1.325 7.952 0.045 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.019 7.088 -1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.787 7.823 -0.123 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.802 5.424 0.915 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.425 4.852 -0.698 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.977 5.700 -2.514 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.677 5.880 -2.066 1.00 0.00 H new ATOM 138 N CYS A 13 1.031 4.738 0.529 1.00 0.00 N ATOM 139 CA CYS A 13 0.196 3.565 0.157 1.00 0.00 C ATOM 140 C CYS A 13 -1.219 3.774 0.703 1.00 0.00 C ATOM 141 O CYS A 13 -2.121 3.007 0.430 1.00 0.00 O ATOM 142 CB CYS A 13 0.798 2.293 0.756 1.00 0.00 C ATOM 143 SG CYS A 13 2.013 1.604 -0.395 1.00 0.00 S ATOM 0 H CYS A 13 1.634 4.603 1.341 1.00 0.00 H new ATOM 0 HA CYS A 13 0.162 3.463 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.272 2.517 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.013 1.563 0.953 1.00 0.00 H new ATOM 148 N TYR A 14 -1.419 4.814 1.471 1.00 0.00 N ATOM 149 CA TYR A 14 -2.764 5.087 2.029 1.00 0.00 C ATOM 150 C TYR A 14 -3.702 5.485 0.886 1.00 0.00 C ATOM 151 O TYR A 14 -4.733 4.869 0.695 1.00 0.00 O ATOM 152 CB TYR A 14 -2.653 6.218 3.052 1.00 0.00 C ATOM 153 CG TYR A 14 -2.599 5.642 4.447 1.00 0.00 C ATOM 154 CD1 TYR A 14 -2.139 4.335 4.649 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.995 6.422 5.539 1.00 0.00 C ATOM 156 CE1 TYR A 14 -2.078 3.808 5.944 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.931 5.894 6.834 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.473 4.587 7.036 1.00 0.00 C ATOM 159 OH TYR A 14 -2.410 4.067 8.313 1.00 0.00 O ATOM 0 H TYR A 14 -0.699 5.487 1.734 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.164 4.201 2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.758 6.810 2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.506 6.890 2.959 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.831 3.734 3.806 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.350 7.430 5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.726 2.799 6.100 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.235 6.496 7.678 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.720 4.739 8.956 1.00 0.00 H new ATOM 169 N PRO A 15 -3.304 6.485 0.136 1.00 0.00 N ATOM 170 CA PRO A 15 -4.078 6.957 -1.020 1.00 0.00 C ATOM 171 C PRO A 15 -3.975 5.970 -2.188 1.00 0.00 C ATOM 172 O PRO A 15 -4.959 5.649 -2.823 1.00 0.00 O ATOM 173 CB PRO A 15 -3.450 8.312 -1.357 1.00 0.00 C ATOM 174 CG PRO A 15 -2.049 8.339 -0.706 1.00 0.00 C ATOM 175 CD PRO A 15 -2.048 7.236 0.370 1.00 0.00 C ATOM 0 HA PRO A 15 -5.145 7.042 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.376 8.444 -2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.066 9.127 -0.978 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.272 8.158 -1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.845 9.314 -0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.176 6.589 0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.021 7.661 1.373 1.00 0.00 H new ATOM 183 N HIS A 16 -2.804 5.473 -2.473 1.00 0.00 N ATOM 184 CA HIS A 16 -2.676 4.499 -3.591 1.00 0.00 C ATOM 185 C HIS A 16 -3.676 3.367 -3.364 1.00 0.00 C ATOM 186 O HIS A 16 -4.403 2.976 -4.256 1.00 0.00 O ATOM 187 CB HIS A 16 -1.257 3.923 -3.626 1.00 0.00 C ATOM 188 CG HIS A 16 -1.206 2.798 -4.623 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.908 2.839 -5.818 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.547 1.595 -4.618 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.657 1.693 -6.476 1.00 0.00 C ATOM 192 NE2 HIS A 16 -0.833 0.898 -5.788 1.00 0.00 N ATOM 0 H HIS A 16 -1.937 5.697 -1.985 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.877 4.999 -4.539 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.543 4.700 -3.899 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.973 3.562 -2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.097 1.242 -3.826 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.071 1.446 -7.442 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.488 -0.022 -6.061 1.00 0.00 H new ATOM 200 N CYS A 17 -3.723 2.847 -2.169 1.00 0.00 N ATOM 201 CA CYS A 17 -4.681 1.747 -1.869 1.00 0.00 C ATOM 202 C CYS A 17 -6.089 2.332 -1.742 1.00 0.00 C ATOM 203 O CYS A 17 -7.076 1.643 -1.905 1.00 0.00 O ATOM 204 CB CYS A 17 -4.287 1.071 -0.554 1.00 0.00 C ATOM 205 SG CYS A 17 -3.076 -0.231 -0.887 1.00 0.00 S ATOM 0 H CYS A 17 -3.138 3.137 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.660 1.011 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.868 1.805 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.168 0.648 -0.071 1.00 0.00 H new ATOM 210 N LYS A 18 -6.186 3.600 -1.451 1.00 0.00 N ATOM 211 CA LYS A 18 -7.526 4.235 -1.316 1.00 0.00 C ATOM 212 C LYS A 18 -8.317 4.017 -2.605 1.00 0.00 C ATOM 213 O LYS A 18 -9.526 4.123 -2.631 1.00 0.00 O ATOM 214 CB LYS A 18 -7.357 5.734 -1.069 1.00 0.00 C ATOM 215 CG LYS A 18 -8.731 6.406 -1.047 1.00 0.00 C ATOM 216 CD LYS A 18 -8.684 7.633 -0.134 1.00 0.00 C ATOM 217 CE LYS A 18 -9.399 8.803 -0.812 1.00 0.00 C ATOM 218 NZ LYS A 18 -8.401 9.647 -1.528 1.00 0.00 N ATOM 0 H LYS A 18 -5.393 4.224 -1.301 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.061 3.789 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.843 5.902 -0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.738 6.174 -1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.020 6.701 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.485 5.704 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.159 7.407 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.649 7.900 0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.146 8.430 -1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.929 9.399 -0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.886 10.443 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.705 10.013 -0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.914 9.075 -2.247 1.00 0.00 H new ATOM 232 N LYS A 19 -7.641 3.714 -3.678 1.00 0.00 N ATOM 233 CA LYS A 19 -8.353 3.488 -4.966 1.00 0.00 C ATOM 234 C LYS A 19 -8.365 1.991 -5.281 1.00 0.00 C ATOM 235 O LYS A 19 -9.220 1.505 -5.994 1.00 0.00 O ATOM 236 CB LYS A 19 -7.632 4.241 -6.087 1.00 0.00 C ATOM 237 CG LYS A 19 -8.665 4.825 -7.054 1.00 0.00 C ATOM 238 CD LYS A 19 -7.944 5.471 -8.240 1.00 0.00 C ATOM 239 CE LYS A 19 -8.541 6.854 -8.509 1.00 0.00 C ATOM 240 NZ LYS A 19 -7.997 7.388 -9.790 1.00 0.00 N ATOM 0 H LYS A 19 -6.627 3.613 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.377 3.852 -4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.018 5.038 -5.668 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.960 3.567 -6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.335 4.040 -7.405 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.281 5.564 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.878 5.558 -8.028 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.042 4.842 -9.125 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.628 6.789 -8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.302 7.531 -7.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.402 8.328 -9.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.962 7.464 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.247 6.745 -10.568 1.00 0.00 H new ATOM 254 N GLU A 20 -7.427 1.253 -4.751 1.00 0.00 N ATOM 255 CA GLU A 20 -7.389 -0.208 -5.017 1.00 0.00 C ATOM 256 C GLU A 20 -8.588 -0.873 -4.338 1.00 0.00 C ATOM 257 O GLU A 20 -9.427 -1.470 -4.982 1.00 0.00 O ATOM 258 CB GLU A 20 -6.091 -0.799 -4.462 1.00 0.00 C ATOM 259 CG GLU A 20 -5.031 -0.822 -5.566 1.00 0.00 C ATOM 260 CD GLU A 20 -5.111 -2.148 -6.325 1.00 0.00 C ATOM 261 OE1 GLU A 20 -5.803 -3.036 -5.854 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.480 -2.253 -7.364 1.00 0.00 O ATOM 0 H GLU A 20 -6.685 1.603 -4.144 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.431 -0.385 -6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.740 -0.206 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.267 -1.809 -4.091 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.187 0.011 -6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.038 -0.698 -5.134 1.00 0.00 H new ATOM 269 N THR A 21 -8.680 -0.766 -3.041 1.00 0.00 N ATOM 270 CA THR A 21 -9.831 -1.384 -2.325 1.00 0.00 C ATOM 271 C THR A 21 -10.685 -0.282 -1.696 1.00 0.00 C ATOM 272 O THR A 21 -11.819 -0.500 -1.317 1.00 0.00 O ATOM 273 CB THR A 21 -9.320 -2.324 -1.230 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.413 -2.736 -0.420 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.289 -1.596 -0.365 1.00 0.00 C ATOM 0 H THR A 21 -8.009 -0.278 -2.447 1.00 0.00 H new ATOM 0 HA THR A 21 -10.432 -1.955 -3.033 1.00 0.00 H new ATOM 0 HB THR A 21 -8.853 -3.196 -1.688 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.805 -3.554 -0.791 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.927 -2.268 0.413 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.452 -1.277 -0.987 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.752 -0.723 0.096 1.00 0.00 H new ATOM 283 N GLY A 22 -10.150 0.904 -1.582 1.00 0.00 N ATOM 284 CA GLY A 22 -10.927 2.018 -0.984 1.00 0.00 C ATOM 285 C GLY A 22 -10.344 2.383 0.381 1.00 0.00 C ATOM 286 O GLY A 22 -10.425 3.514 0.819 1.00 0.00 O ATOM 0 H GLY A 22 -9.205 1.146 -1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.903 2.885 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.972 1.728 -0.877 1.00 0.00 H new ATOM 290 N TYR A 23 -9.764 1.434 1.064 1.00 0.00 N ATOM 291 CA TYR A 23 -9.185 1.727 2.404 1.00 0.00 C ATOM 292 C TYR A 23 -7.680 1.992 2.278 1.00 0.00 C ATOM 293 O TYR A 23 -7.000 1.333 1.518 1.00 0.00 O ATOM 294 CB TYR A 23 -9.411 0.523 3.318 1.00 0.00 C ATOM 295 CG TYR A 23 -10.860 0.474 3.731 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.824 -0.030 2.848 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.241 0.936 4.995 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.169 -0.071 3.233 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.585 0.895 5.379 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.550 0.391 4.499 1.00 0.00 C ATOM 301 OH TYR A 23 -14.876 0.351 4.877 1.00 0.00 O ATOM 0 H TYR A 23 -9.666 0.468 0.751 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.669 2.610 2.822 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.137 -0.397 2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.773 0.596 4.198 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.530 -0.386 1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.497 1.325 5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.913 -0.459 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.879 1.252 6.355 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.968 0.708 5.785 1.00 0.00 H new ATOM 311 N PRO A 24 -7.203 2.947 3.038 1.00 0.00 N ATOM 312 CA PRO A 24 -5.778 3.321 3.042 1.00 0.00 C ATOM 313 C PRO A 24 -4.972 2.329 3.889 1.00 0.00 C ATOM 314 O PRO A 24 -3.760 2.276 3.817 1.00 0.00 O ATOM 315 CB PRO A 24 -5.774 4.711 3.684 1.00 0.00 C ATOM 316 CG PRO A 24 -7.076 4.814 4.512 1.00 0.00 C ATOM 317 CD PRO A 24 -8.039 3.746 3.959 1.00 0.00 C ATOM 0 HA PRO A 24 -5.328 3.314 2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.898 4.843 4.320 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.735 5.490 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.876 4.644 5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.512 5.809 4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.452 3.130 4.758 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.882 4.201 3.439 1.00 0.00 H new ATOM 325 N ASN A 25 -5.638 1.545 4.692 1.00 0.00 N ATOM 326 CA ASN A 25 -4.917 0.558 5.545 1.00 0.00 C ATOM 327 C ASN A 25 -4.162 -0.433 4.656 1.00 0.00 C ATOM 328 O ASN A 25 -4.734 -1.367 4.129 1.00 0.00 O ATOM 329 CB ASN A 25 -5.929 -0.199 6.408 1.00 0.00 C ATOM 330 CG ASN A 25 -5.417 -0.279 7.849 1.00 0.00 C ATOM 331 OD1 ASN A 25 -4.612 0.530 8.266 1.00 0.00 O ATOM 332 ND2 ASN A 25 -5.853 -1.228 8.631 1.00 0.00 N ATOM 0 H ASN A 25 -6.653 1.545 4.794 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.207 1.081 6.187 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.894 0.306 6.382 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.083 -1.202 6.010 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.518 -1.291 9.592 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.529 -1.907 8.281 1.00 0.00 H new ATOM 339 N ALA A 26 -2.882 -0.240 4.488 1.00 0.00 N ATOM 340 CA ALA A 26 -2.095 -1.173 3.632 1.00 0.00 C ATOM 341 C ALA A 26 -0.662 -1.268 4.160 1.00 0.00 C ATOM 342 O ALA A 26 -0.273 -0.556 5.066 1.00 0.00 O ATOM 343 CB ALA A 26 -2.071 -0.650 2.194 1.00 0.00 C ATOM 0 H ALA A 26 -2.348 0.522 4.906 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.557 -2.160 3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.496 -1.332 1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.091 -0.582 1.814 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.610 0.337 2.174 1.00 0.00 H new ATOM 349 N LYS A 27 0.127 -2.143 3.599 1.00 0.00 N ATOM 350 CA LYS A 27 1.535 -2.284 4.066 1.00 0.00 C ATOM 351 C LYS A 27 2.442 -2.567 2.867 1.00 0.00 C ATOM 352 O LYS A 27 2.010 -3.088 1.859 1.00 0.00 O ATOM 353 CB LYS A 27 1.625 -3.438 5.066 1.00 0.00 C ATOM 354 CG LYS A 27 0.806 -3.094 6.311 1.00 0.00 C ATOM 355 CD LYS A 27 0.763 -4.303 7.247 1.00 0.00 C ATOM 356 CE LYS A 27 2.015 -4.312 8.125 1.00 0.00 C ATOM 357 NZ LYS A 27 2.064 -5.581 8.907 1.00 0.00 N ATOM 0 H LYS A 27 -0.142 -2.766 2.838 1.00 0.00 H new ATOM 0 HA LYS A 27 1.855 -1.361 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.251 -4.356 4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.665 -3.617 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.247 -2.240 6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.206 -2.807 6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.131 -4.263 7.870 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.706 -5.224 6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.907 -4.219 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.005 -3.456 8.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.915 -5.588 9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.218 -5.651 9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.093 -6.390 8.254 1.00 0.00 H new ATOM 371 N CYS A 28 3.697 -2.222 2.965 1.00 0.00 N ATOM 372 CA CYS A 28 4.629 -2.469 1.827 1.00 0.00 C ATOM 373 C CYS A 28 5.561 -3.632 2.165 1.00 0.00 C ATOM 374 O CYS A 28 6.535 -3.472 2.875 1.00 0.00 O ATOM 375 CB CYS A 28 5.467 -1.214 1.572 1.00 0.00 C ATOM 376 SG CYS A 28 4.778 -0.292 0.175 1.00 0.00 S ATOM 0 H CYS A 28 4.117 -1.780 3.783 1.00 0.00 H new ATOM 0 HA CYS A 28 4.049 -2.714 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.480 -0.587 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.500 -1.491 1.363 1.00 0.00 H new ATOM 381 N MET A 29 5.282 -4.801 1.658 1.00 0.00 N ATOM 382 CA MET A 29 6.165 -5.965 1.949 1.00 0.00 C ATOM 383 C MET A 29 7.345 -5.952 0.974 1.00 0.00 C ATOM 384 O MET A 29 7.169 -5.841 -0.222 1.00 0.00 O ATOM 385 CB MET A 29 5.371 -7.263 1.782 1.00 0.00 C ATOM 386 CG MET A 29 4.216 -7.285 2.786 1.00 0.00 C ATOM 387 SD MET A 29 3.524 -8.955 2.877 1.00 0.00 S ATOM 388 CE MET A 29 2.340 -8.789 1.519 1.00 0.00 C ATOM 0 H MET A 29 4.483 -5.000 1.056 1.00 0.00 H new ATOM 0 HA MET A 29 6.535 -5.902 2.972 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.985 -7.338 0.765 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.022 -8.123 1.940 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.569 -6.972 3.769 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.445 -6.577 2.484 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.792 -9.724 1.397 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.639 -7.985 1.743 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.874 -8.559 0.597 1.00 0.00 H new ATOM 398 N ASN A 30 8.547 -6.059 1.479 1.00 0.00 N ATOM 399 CA ASN A 30 9.745 -6.046 0.584 1.00 0.00 C ATOM 400 C ASN A 30 9.554 -4.987 -0.504 1.00 0.00 C ATOM 401 O ASN A 30 9.641 -5.270 -1.681 1.00 0.00 O ATOM 402 CB ASN A 30 9.940 -7.424 -0.069 1.00 0.00 C ATOM 403 CG ASN A 30 8.626 -8.209 -0.054 1.00 0.00 C ATOM 404 OD1 ASN A 30 8.131 -8.567 0.996 1.00 0.00 O ATOM 405 ND2 ASN A 30 8.037 -8.495 -1.183 1.00 0.00 N ATOM 0 H ASN A 30 8.752 -6.155 2.474 1.00 0.00 H new ATOM 0 HA ASN A 30 10.628 -5.811 1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.287 -7.302 -1.095 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.711 -7.981 0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.162 -9.019 -1.183 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.452 -8.195 -2.065 1.00 0.00 H new ATOM 412 N ARG A 31 9.288 -3.768 -0.119 1.00 0.00 N ATOM 413 CA ARG A 31 9.086 -2.694 -1.132 1.00 0.00 C ATOM 414 C ARG A 31 7.944 -3.091 -2.070 1.00 0.00 C ATOM 415 O ARG A 31 8.031 -2.935 -3.272 1.00 0.00 O ATOM 416 CB ARG A 31 10.373 -2.506 -1.941 1.00 0.00 C ATOM 417 CG ARG A 31 11.438 -1.850 -1.061 1.00 0.00 C ATOM 418 CD ARG A 31 12.554 -1.282 -1.942 1.00 0.00 C ATOM 419 NE ARG A 31 12.073 -0.045 -2.621 1.00 0.00 N ATOM 420 CZ ARG A 31 12.933 0.842 -3.043 1.00 0.00 C ATOM 421 NH1 ARG A 31 13.567 1.595 -2.187 1.00 0.00 N ATOM 422 NH2 ARG A 31 13.157 0.975 -4.322 1.00 0.00 N ATOM 0 H ARG A 31 9.202 -3.470 0.853 1.00 0.00 H new ATOM 0 HA ARG A 31 8.836 -1.760 -0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.730 -3.469 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.178 -1.887 -2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.992 -1.055 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.848 -2.580 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.432 -1.059 -1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.858 -2.021 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 31 11.074 0.108 -2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.391 1.491 -1.188 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.239 2.288 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.660 0.386 -4.991 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.829 1.668 -4.653 1.00 0.00 H new ATOM 436 N LYS A 32 6.871 -3.604 -1.529 1.00 0.00 N ATOM 437 CA LYS A 32 5.723 -4.012 -2.388 1.00 0.00 C ATOM 438 C LYS A 32 4.417 -3.520 -1.762 1.00 0.00 C ATOM 439 O LYS A 32 3.900 -4.111 -0.834 1.00 0.00 O ATOM 440 CB LYS A 32 5.689 -5.536 -2.505 1.00 0.00 C ATOM 441 CG LYS A 32 5.155 -5.930 -3.884 1.00 0.00 C ATOM 442 CD LYS A 32 5.297 -7.442 -4.071 1.00 0.00 C ATOM 443 CE LYS A 32 4.870 -7.825 -5.489 1.00 0.00 C ATOM 444 NZ LYS A 32 3.705 -8.752 -5.421 1.00 0.00 N ATOM 0 H LYS A 32 6.741 -3.758 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 32 5.839 -3.574 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.689 -5.945 -2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.056 -5.957 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.109 -5.637 -3.978 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.705 -5.403 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.329 -7.745 -3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.683 -7.968 -3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.606 -6.932 -6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.698 -8.301 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.413 -9.014 -6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.973 -9.609 -4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.915 -8.281 -4.936 1.00 0.00 H new ATOM 458 N CYS A 33 3.880 -2.440 -2.260 1.00 0.00 N ATOM 459 CA CYS A 33 2.611 -1.905 -1.692 1.00 0.00 C ATOM 460 C CYS A 33 1.491 -2.936 -1.854 1.00 0.00 C ATOM 461 O CYS A 33 1.264 -3.457 -2.928 1.00 0.00 O ATOM 462 CB CYS A 33 2.226 -0.622 -2.429 1.00 0.00 C ATOM 463 SG CYS A 33 0.963 0.261 -1.479 1.00 0.00 S ATOM 0 H CYS A 33 4.266 -1.904 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 33 2.755 -1.694 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.104 0.010 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.849 -0.860 -3.424 1.00 0.00 H new ATOM 468 N LYS A 34 0.784 -3.226 -0.796 1.00 0.00 N ATOM 469 CA LYS A 34 -0.330 -4.214 -0.882 1.00 0.00 C ATOM 470 C LYS A 34 -1.466 -3.774 0.043 1.00 0.00 C ATOM 471 O LYS A 34 -1.268 -3.548 1.221 1.00 0.00 O ATOM 472 CB LYS A 34 0.171 -5.597 -0.457 1.00 0.00 C ATOM 473 CG LYS A 34 -0.576 -6.677 -1.244 1.00 0.00 C ATOM 474 CD LYS A 34 0.274 -7.122 -2.435 1.00 0.00 C ATOM 475 CE LYS A 34 -0.230 -6.437 -3.707 1.00 0.00 C ATOM 476 NZ LYS A 34 -1.555 -7.004 -4.086 1.00 0.00 N ATOM 0 H LYS A 34 0.930 -2.820 0.128 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.692 -4.265 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.243 -5.678 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.015 -5.739 0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.791 -7.529 -0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.534 -6.291 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.320 -6.869 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.222 -8.205 -2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.315 -5.363 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.484 -6.581 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.691 -6.913 -5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.592 -8.009 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.309 -6.487 -3.590 1.00 0.00 H new ATOM 490 N CYS A 35 -2.656 -3.645 -0.480 1.00 0.00 N ATOM 491 CA CYS A 35 -3.802 -3.213 0.370 1.00 0.00 C ATOM 492 C CYS A 35 -4.368 -4.415 1.128 1.00 0.00 C ATOM 493 O CYS A 35 -4.089 -5.553 0.806 1.00 0.00 O ATOM 494 CB CYS A 35 -4.896 -2.615 -0.516 1.00 0.00 C ATOM 495 SG CYS A 35 -4.138 -1.655 -1.849 1.00 0.00 S ATOM 0 H CYS A 35 -2.883 -3.820 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.456 -2.465 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.515 -3.409 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.551 -1.978 0.078 1.00 0.00 H new ATOM 500 N PHE A 36 -5.164 -4.169 2.135 1.00 0.00 N ATOM 501 CA PHE A 36 -5.750 -5.295 2.914 1.00 0.00 C ATOM 502 C PHE A 36 -7.260 -5.335 2.700 1.00 0.00 C ATOM 503 O PHE A 36 -8.014 -5.691 3.584 1.00 0.00 O ATOM 504 CB PHE A 36 -5.453 -5.097 4.400 1.00 0.00 C ATOM 505 CG PHE A 36 -4.036 -5.521 4.691 1.00 0.00 C ATOM 506 CD1 PHE A 36 -2.969 -4.900 4.032 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.788 -6.537 5.623 1.00 0.00 C ATOM 508 CE1 PHE A 36 -1.654 -5.293 4.303 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.473 -6.930 5.895 1.00 0.00 C ATOM 510 CZ PHE A 36 -1.405 -6.309 5.235 1.00 0.00 C ATOM 0 H PHE A 36 -5.433 -3.237 2.450 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.311 -6.234 2.576 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.594 -4.051 4.674 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.149 -5.681 5.002 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.161 -4.117 3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.611 -7.017 6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.831 -4.813 3.794 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.281 -7.713 6.614 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.390 -6.613 5.444 1.00 0.00 H new ATOM 520 N GLY A 37 -7.703 -4.973 1.533 1.00 0.00 N ATOM 521 CA GLY A 37 -9.166 -4.984 1.245 1.00 0.00 C ATOM 522 C GLY A 37 -9.944 -4.455 2.454 1.00 0.00 C ATOM 523 O GLY A 37 -11.090 -4.799 2.662 1.00 0.00 O ATOM 0 H GLY A 37 -7.113 -4.667 0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.377 -4.370 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.491 -5.997 1.009 1.00 0.00 H new ATOM 527 N ARG A 38 -9.333 -3.620 3.251 1.00 0.00 N ATOM 528 CA ARG A 38 -10.036 -3.068 4.446 1.00 0.00 C ATOM 529 C ARG A 38 -9.003 -2.501 5.422 1.00 0.00 C ATOM 530 O ARG A 38 -9.075 -2.839 6.591 1.00 0.00 O ATOM 531 CB ARG A 38 -10.834 -4.175 5.142 1.00 0.00 C ATOM 532 CG ARG A 38 -9.999 -5.456 5.195 1.00 0.00 C ATOM 533 CD ARG A 38 -10.553 -6.378 6.282 1.00 0.00 C ATOM 534 NE ARG A 38 -12.037 -6.439 6.169 1.00 0.00 N ATOM 535 CZ ARG A 38 -12.626 -7.573 5.901 1.00 0.00 C ATOM 536 NH1 ARG A 38 -12.734 -8.486 6.827 1.00 0.00 N ATOM 537 NH2 ARG A 38 -13.109 -7.793 4.709 1.00 0.00 N ATOM 538 OXT ARG A 38 -8.157 -1.740 4.980 1.00 0.00 O ATOM 0 H ARG A 38 -8.374 -3.295 3.126 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.719 -2.280 4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.104 -3.863 6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.765 -4.358 4.605 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.023 -5.959 4.228 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.956 -5.215 5.403 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.128 -7.376 6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.267 -6.010 7.267 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.593 -5.594 6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.358 -8.314 7.760 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.194 -9.372 6.618 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.027 -7.079 3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.569 -8.679 4.501 1.00 0.00 H new TER 552 ARG A 38