USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 458 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 21 TYR OH : rot -64:sc= 0.987 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 166:sc= 1.01 (180deg=0.16) USER MOD Set 2.1: A 6 ASN : amide:sc= -22.5! C(o=-27!,f=-41!) USER MOD Set 2.2: A 10 THR OG1 : rot -85:sc= -4.63! USER MOD Single : A 1 ARG N :NH3+ 153:sc= -0.27 (180deg=-1.71!) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.501 USER MOD Single : A 8 HIS : no HE2:sc= -9.73! C(o=-9.7!,f=-9.7!) USER MOD Single : A 11 GLN : amide:sc= -0.328 K(o=-0.33,f=-3!) USER MOD Single : A 12 THR OG1 : rot -69:sc= 0.681 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.2) USER MOD Single : A 24 SER OG : rot -120:sc= -1.81! USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -2.04! C(o=-2!,f=-3.1!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 75:sc= -0.766 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -5.17! C(o=-5.2!,f=-8.8!) USER MOD Single : A 64 THR OG1 : rot 86:sc= -0.427! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.089 14.653 -1.473 1.00 0.00 N ATOM 2 CA ARG A 1 2.597 13.262 -1.316 1.00 0.00 C ATOM 3 C ARG A 1 2.041 12.654 -0.027 1.00 0.00 C ATOM 4 O ARG A 1 1.962 13.311 0.992 1.00 0.00 O ATOM 5 CB ARG A 1 4.125 13.284 -1.252 1.00 0.00 C ATOM 6 CG ARG A 1 4.691 12.350 -2.319 1.00 0.00 C ATOM 7 CD ARG A 1 6.011 12.915 -2.845 1.00 0.00 C ATOM 8 NE ARG A 1 7.149 12.160 -2.248 1.00 0.00 N ATOM 9 CZ ARG A 1 8.340 12.256 -2.771 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.608 13.215 -3.614 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.265 11.393 -2.448 1.00 0.00 N ATOM 0 H1 ARG A 1 2.766 15.209 -2.034 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.170 14.634 -1.959 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.976 15.089 -0.536 1.00 0.00 H new ATOM 0 HA ARG A 1 2.276 12.661 -2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.492 14.298 -1.409 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.463 12.972 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.850 11.356 -1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.979 12.241 -3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.043 12.842 -3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.091 13.973 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 1 6.997 11.569 -1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.886 13.890 -3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.540 13.289 -4.023 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.056 10.645 -1.787 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.197 11.467 -2.856 1.00 0.00 H new ATOM 27 N GLU A 2 1.653 11.404 -0.055 1.00 0.00 N ATOM 28 CA GLU A 2 1.107 10.780 1.187 1.00 0.00 C ATOM 29 C GLU A 2 1.548 9.324 1.278 1.00 0.00 C ATOM 30 O GLU A 2 0.818 8.463 1.728 1.00 0.00 O ATOM 31 CB GLU A 2 -0.421 10.861 1.181 1.00 0.00 C ATOM 32 CG GLU A 2 -0.935 10.701 -0.252 1.00 0.00 C ATOM 33 CD GLU A 2 -1.335 12.069 -0.806 1.00 0.00 C ATOM 34 OE1 GLU A 2 -2.029 12.791 -0.108 1.00 0.00 O ATOM 35 OE2 GLU A 2 -0.941 12.373 -1.921 1.00 0.00 O ATOM 0 H GLU A 2 1.690 10.796 -0.873 1.00 0.00 H new ATOM 0 HA GLU A 2 1.490 11.321 2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.840 10.082 1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.747 11.817 1.591 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.163 10.255 -0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.790 10.025 -0.270 1.00 0.00 H new ATOM 42 N CYS A 3 2.743 9.052 0.860 1.00 0.00 N ATOM 43 CA CYS A 3 3.274 7.656 0.917 1.00 0.00 C ATOM 44 C CYS A 3 4.801 7.726 0.906 1.00 0.00 C ATOM 45 O CYS A 3 5.477 7.127 1.718 1.00 0.00 O ATOM 46 CB CYS A 3 2.803 6.847 -0.305 1.00 0.00 C ATOM 47 SG CYS A 3 1.079 7.241 -0.714 1.00 0.00 S ATOM 0 H CYS A 3 3.389 9.741 0.475 1.00 0.00 H new ATOM 0 HA CYS A 3 2.910 7.167 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.443 7.065 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.898 5.781 -0.099 1.00 0.00 H new ATOM 52 N TYR A 4 5.329 8.477 -0.013 1.00 0.00 N ATOM 53 CA TYR A 4 6.809 8.653 -0.134 1.00 0.00 C ATOM 54 C TYR A 4 7.548 7.330 0.035 1.00 0.00 C ATOM 55 O TYR A 4 7.891 6.688 -0.937 1.00 0.00 O ATOM 56 CB TYR A 4 7.317 9.661 0.906 1.00 0.00 C ATOM 57 CG TYR A 4 6.298 9.818 2.028 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.132 10.566 1.815 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.527 9.215 3.272 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.196 10.712 2.846 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.589 9.362 4.303 1.00 0.00 C ATOM 62 CZ TYR A 4 4.425 10.110 4.090 1.00 0.00 C ATOM 63 OH TYR A 4 3.502 10.254 5.107 1.00 0.00 O ATOM 0 H TYR A 4 4.787 8.992 -0.706 1.00 0.00 H new ATOM 0 HA TYR A 4 7.010 9.032 -1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.270 9.324 1.315 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.497 10.625 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 4 4.956 11.030 0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.425 8.638 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.298 11.289 2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.764 8.898 5.262 1.00 0.00 H new ATOM 0 HH TYR A 4 3.814 9.773 5.902 1.00 0.00 H new ATOM 73 N LEU A 5 7.832 6.912 1.236 1.00 0.00 N ATOM 74 CA LEU A 5 8.575 5.653 1.372 1.00 0.00 C ATOM 75 C LEU A 5 7.971 4.725 2.426 1.00 0.00 C ATOM 76 O LEU A 5 7.795 3.550 2.183 1.00 0.00 O ATOM 77 CB LEU A 5 10.013 5.930 1.718 1.00 0.00 C ATOM 78 CG LEU A 5 10.515 7.148 0.942 1.00 0.00 C ATOM 79 CD1 LEU A 5 10.477 8.381 1.846 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.953 6.900 0.482 1.00 0.00 C ATOM 0 H LEU A 5 7.584 7.383 2.106 1.00 0.00 H new ATOM 0 HA LEU A 5 8.512 5.147 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.110 6.106 2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.626 5.060 1.481 1.00 0.00 H new ATOM 0 HG LEU A 5 9.877 7.314 0.074 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.835 9.249 1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.454 8.558 2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.115 8.216 2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.313 7.767 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.590 6.735 1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.983 6.021 -0.162 1.00 0.00 H new ATOM 92 N ASN A 6 7.662 5.211 3.593 1.00 0.00 N ATOM 93 CA ASN A 6 7.092 4.294 4.617 1.00 0.00 C ATOM 94 C ASN A 6 8.001 3.057 4.695 1.00 0.00 C ATOM 95 O ASN A 6 9.032 3.018 4.053 1.00 0.00 O ATOM 96 CB ASN A 6 5.657 3.911 4.206 1.00 0.00 C ATOM 97 CG ASN A 6 5.659 2.679 3.287 1.00 0.00 C ATOM 98 OD1 ASN A 6 6.071 1.608 3.684 1.00 0.00 O ATOM 99 ND2 ASN A 6 5.209 2.787 2.066 1.00 0.00 N ATOM 0 H ASN A 6 7.776 6.183 3.880 1.00 0.00 H new ATOM 0 HA ASN A 6 7.045 4.768 5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.063 3.705 5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.185 4.750 3.695 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.205 1.974 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.862 3.685 1.728 1.00 0.00 H new ATOM 106 N PRO A 7 7.611 2.087 5.476 1.00 0.00 N ATOM 107 CA PRO A 7 8.397 0.853 5.635 1.00 0.00 C ATOM 108 C PRO A 7 8.143 -0.118 4.470 1.00 0.00 C ATOM 109 O PRO A 7 7.985 -1.302 4.675 1.00 0.00 O ATOM 110 CB PRO A 7 7.877 0.270 6.952 1.00 0.00 C ATOM 111 CG PRO A 7 6.467 0.872 7.172 1.00 0.00 C ATOM 112 CD PRO A 7 6.371 2.122 6.276 1.00 0.00 C ATOM 0 HA PRO A 7 9.472 1.033 5.641 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.831 -0.818 6.904 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.541 0.525 7.778 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.693 0.150 6.912 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.318 1.135 8.219 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.486 2.090 5.641 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.305 3.034 6.869 1.00 0.00 H new ATOM 120 N HIS A 8 8.109 0.367 3.251 1.00 0.00 N ATOM 121 CA HIS A 8 7.869 -0.554 2.094 1.00 0.00 C ATOM 122 C HIS A 8 8.250 0.129 0.771 1.00 0.00 C ATOM 123 O HIS A 8 8.886 1.164 0.749 1.00 0.00 O ATOM 124 CB HIS A 8 6.394 -0.957 2.056 1.00 0.00 C ATOM 125 CG HIS A 8 6.238 -2.331 2.651 1.00 0.00 C ATOM 126 ND1 HIS A 8 5.009 -2.966 2.738 1.00 0.00 N ATOM 127 CD2 HIS A 8 7.147 -3.203 3.200 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.209 -4.162 3.323 1.00 0.00 C ATOM 129 NE2 HIS A 8 6.495 -4.356 3.624 1.00 0.00 N ATOM 0 H HIS A 8 8.236 1.350 3.009 1.00 0.00 H new ATOM 0 HA HIS A 8 8.489 -1.441 2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.794 -0.237 2.612 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.029 -0.949 1.029 1.00 0.00 H new ATOM 0 HD1 HIS A 8 4.115 -2.594 2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 8 8.208 -3.021 3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.425 -4.877 3.524 1.00 0.00 H new ATOM 137 N ASP A 9 7.872 -0.466 -0.333 1.00 0.00 N ATOM 138 CA ASP A 9 8.212 0.109 -1.674 1.00 0.00 C ATOM 139 C ASP A 9 7.677 1.540 -1.804 1.00 0.00 C ATOM 140 O ASP A 9 8.398 2.446 -2.171 1.00 0.00 O ATOM 141 CB ASP A 9 7.592 -0.762 -2.768 1.00 0.00 C ATOM 142 CG ASP A 9 8.691 -1.253 -3.712 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.714 -1.698 -3.217 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.491 -1.177 -4.913 1.00 0.00 O ATOM 0 H ASP A 9 7.337 -1.334 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 9 9.297 0.131 -1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.074 -1.611 -2.322 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.848 -0.192 -3.324 1.00 0.00 H new ATOM 149 N THR A 10 6.423 1.752 -1.510 1.00 0.00 N ATOM 150 CA THR A 10 5.843 3.125 -1.613 1.00 0.00 C ATOM 151 C THR A 10 5.667 3.532 -3.075 1.00 0.00 C ATOM 152 O THR A 10 5.845 2.748 -3.986 1.00 0.00 O ATOM 153 CB THR A 10 6.759 4.134 -0.913 1.00 0.00 C ATOM 154 OG1 THR A 10 7.694 3.431 -0.109 1.00 0.00 O ATOM 155 CG2 THR A 10 5.908 5.048 -0.036 1.00 0.00 C ATOM 0 H THR A 10 5.771 1.031 -1.201 1.00 0.00 H new ATOM 0 HA THR A 10 4.866 3.118 -1.129 1.00 0.00 H new ATOM 0 HB THR A 10 7.294 4.732 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.295 3.239 0.765 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.550 5.771 0.467 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.184 5.576 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.381 4.451 0.708 1.00 0.00 H new ATOM 163 N GLN A 11 5.313 4.767 -3.288 1.00 0.00 N ATOM 164 CA GLN A 11 5.110 5.281 -4.665 1.00 0.00 C ATOM 165 C GLN A 11 4.995 6.809 -4.611 1.00 0.00 C ATOM 166 O GLN A 11 5.435 7.502 -5.504 1.00 0.00 O ATOM 167 CB GLN A 11 3.830 4.678 -5.255 1.00 0.00 C ATOM 168 CG GLN A 11 3.402 5.469 -6.496 1.00 0.00 C ATOM 169 CD GLN A 11 3.341 4.531 -7.702 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.896 3.451 -7.677 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.686 4.902 -8.769 1.00 0.00 N ATOM 0 H GLN A 11 5.153 5.453 -2.550 1.00 0.00 H new ATOM 0 HA GLN A 11 5.953 5.001 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.998 3.634 -5.519 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.034 4.694 -4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.428 5.928 -6.329 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.108 6.278 -6.686 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.219 5.809 -8.791 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.641 4.285 -9.580 1.00 0.00 H new ATOM 180 N THR A 12 4.415 7.332 -3.559 1.00 0.00 N ATOM 181 CA THR A 12 4.270 8.813 -3.409 1.00 0.00 C ATOM 182 C THR A 12 3.103 9.320 -4.249 1.00 0.00 C ATOM 183 O THR A 12 2.783 8.783 -5.291 1.00 0.00 O ATOM 184 CB THR A 12 5.556 9.523 -3.836 1.00 0.00 C ATOM 185 OG1 THR A 12 5.532 9.765 -5.236 1.00 0.00 O ATOM 186 CG2 THR A 12 6.758 8.653 -3.475 1.00 0.00 C ATOM 0 H THR A 12 4.031 6.787 -2.787 1.00 0.00 H new ATOM 0 HA THR A 12 4.076 9.031 -2.359 1.00 0.00 H new ATOM 0 HB THR A 12 5.634 10.478 -3.316 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.600 8.914 -5.716 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.676 9.157 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.775 8.485 -2.398 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.682 7.696 -3.991 1.00 0.00 H new ATOM 194 N CYS A 13 2.464 10.354 -3.785 1.00 0.00 N ATOM 195 CA CYS A 13 1.305 10.924 -4.522 1.00 0.00 C ATOM 196 C CYS A 13 1.308 12.449 -4.373 1.00 0.00 C ATOM 197 O CYS A 13 0.495 13.000 -3.657 1.00 0.00 O ATOM 198 CB CYS A 13 0.019 10.363 -3.922 1.00 0.00 C ATOM 199 SG CYS A 13 -1.408 11.181 -4.672 1.00 0.00 S ATOM 0 H CYS A 13 2.698 10.834 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 13 1.371 10.662 -5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.035 9.288 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.013 10.516 -2.843 1.00 0.00 H new ATOM 204 N PRO A 14 2.224 13.086 -5.056 1.00 0.00 N ATOM 205 CA PRO A 14 2.361 14.551 -5.021 1.00 0.00 C ATOM 206 C PRO A 14 1.289 15.207 -5.897 1.00 0.00 C ATOM 207 O PRO A 14 0.959 16.364 -5.728 1.00 0.00 O ATOM 208 CB PRO A 14 3.761 14.795 -5.592 1.00 0.00 C ATOM 209 CG PRO A 14 4.113 13.543 -6.431 1.00 0.00 C ATOM 210 CD PRO A 14 3.206 12.405 -5.925 1.00 0.00 C ATOM 0 HA PRO A 14 2.236 14.971 -4.023 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.778 15.694 -6.209 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.487 14.944 -4.792 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.947 13.728 -7.492 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.165 13.281 -6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.717 11.888 -6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.775 11.657 -5.373 1.00 0.00 H new ATOM 218 N SER A 15 0.742 14.475 -6.829 1.00 0.00 N ATOM 219 CA SER A 15 -0.309 15.056 -7.712 1.00 0.00 C ATOM 220 C SER A 15 -1.435 14.037 -7.900 1.00 0.00 C ATOM 221 O SER A 15 -1.243 12.849 -7.738 1.00 0.00 O ATOM 222 CB SER A 15 0.301 15.399 -9.071 1.00 0.00 C ATOM 223 OG SER A 15 0.083 14.320 -9.970 1.00 0.00 O ATOM 0 H SER A 15 0.977 13.500 -7.017 1.00 0.00 H new ATOM 0 HA SER A 15 -0.710 15.961 -7.255 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.148 16.311 -9.464 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.369 15.589 -8.965 1.00 0.00 H new ATOM 0 HG SER A 15 0.472 14.538 -10.843 1.00 0.00 H new ATOM 229 N GLY A 16 -2.609 14.492 -8.242 1.00 0.00 N ATOM 230 CA GLY A 16 -3.745 13.549 -8.441 1.00 0.00 C ATOM 231 C GLY A 16 -4.634 13.547 -7.196 1.00 0.00 C ATOM 232 O GLY A 16 -5.075 14.581 -6.735 1.00 0.00 O ATOM 0 H GLY A 16 -2.831 15.476 -8.392 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.326 13.843 -9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.368 12.544 -8.633 1.00 0.00 H new ATOM 236 N GLN A 17 -4.902 12.393 -6.647 1.00 0.00 N ATOM 237 CA GLN A 17 -5.762 12.327 -5.432 1.00 0.00 C ATOM 238 C GLN A 17 -4.953 12.764 -4.210 1.00 0.00 C ATOM 239 O GLN A 17 -3.924 13.397 -4.327 1.00 0.00 O ATOM 240 CB GLN A 17 -6.253 10.891 -5.233 1.00 0.00 C ATOM 241 CG GLN A 17 -6.976 10.418 -6.495 1.00 0.00 C ATOM 242 CD GLN A 17 -8.202 11.300 -6.741 1.00 0.00 C ATOM 243 OE1 GLN A 17 -8.834 11.756 -5.809 1.00 0.00 O ATOM 244 NE2 GLN A 17 -8.565 11.564 -7.966 1.00 0.00 N ATOM 0 H GLN A 17 -4.562 11.494 -6.988 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.618 12.990 -5.556 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.410 10.234 -5.016 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.925 10.841 -4.376 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.303 10.465 -7.351 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.280 9.377 -6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.035 11.181 -8.749 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.379 12.153 -8.141 1.00 0.00 H new ATOM 253 N GLU A 18 -5.412 12.429 -3.034 1.00 0.00 N ATOM 254 CA GLU A 18 -4.668 12.827 -1.804 1.00 0.00 C ATOM 255 C GLU A 18 -4.674 11.668 -0.803 1.00 0.00 C ATOM 256 O GLU A 18 -4.227 11.806 0.319 1.00 0.00 O ATOM 257 CB GLU A 18 -5.341 14.048 -1.174 1.00 0.00 C ATOM 258 CG GLU A 18 -5.339 15.205 -2.174 1.00 0.00 C ATOM 259 CD GLU A 18 -3.911 15.725 -2.352 1.00 0.00 C ATOM 260 OE1 GLU A 18 -3.034 15.240 -1.656 1.00 0.00 O ATOM 261 OE2 GLU A 18 -3.718 16.598 -3.183 1.00 0.00 O ATOM 0 H GLU A 18 -6.268 11.898 -2.872 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.639 13.073 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.364 13.804 -0.886 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.814 14.338 -0.265 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.738 14.872 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.987 16.006 -1.820 1.00 0.00 H new ATOM 268 N ILE A 19 -5.173 10.528 -1.197 1.00 0.00 N ATOM 269 CA ILE A 19 -5.203 9.367 -0.268 1.00 0.00 C ATOM 270 C ILE A 19 -4.094 8.394 -0.637 1.00 0.00 C ATOM 271 O ILE A 19 -3.575 8.403 -1.736 1.00 0.00 O ATOM 272 CB ILE A 19 -6.548 8.656 -0.384 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.677 9.712 -0.414 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.716 7.688 0.795 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.529 9.662 0.864 1.00 0.00 C ATOM 0 H ILE A 19 -5.561 10.352 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.060 9.719 0.754 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.595 8.077 -1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.244 10.706 -0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.313 9.542 -1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.676 7.179 0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.913 6.952 0.778 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.678 8.245 1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.313 10.418 0.809 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.982 8.675 0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.897 9.857 1.730 1.00 0.00 H new ATOM 287 N CYS A 20 -3.739 7.553 0.279 1.00 0.00 N ATOM 288 CA CYS A 20 -2.666 6.558 0.006 1.00 0.00 C ATOM 289 C CYS A 20 -3.203 5.158 0.304 1.00 0.00 C ATOM 290 O CYS A 20 -3.695 4.888 1.379 1.00 0.00 O ATOM 291 CB CYS A 20 -1.455 6.848 0.901 1.00 0.00 C ATOM 292 SG CYS A 20 -0.021 5.901 0.326 1.00 0.00 S ATOM 0 H CYS A 20 -4.145 7.507 1.214 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.359 6.621 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.228 7.914 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.684 6.586 1.934 1.00 0.00 H new ATOM 297 N TYR A 21 -3.115 4.257 -0.629 1.00 0.00 N ATOM 298 CA TYR A 21 -3.625 2.887 -0.356 1.00 0.00 C ATOM 299 C TYR A 21 -2.433 1.989 -0.045 1.00 0.00 C ATOM 300 O TYR A 21 -1.333 2.224 -0.506 1.00 0.00 O ATOM 301 CB TYR A 21 -4.384 2.346 -1.578 1.00 0.00 C ATOM 302 CG TYR A 21 -3.405 1.804 -2.595 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.830 0.540 -2.406 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.068 2.565 -3.717 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.918 0.039 -3.341 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.154 2.065 -4.654 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.580 0.801 -4.465 1.00 0.00 C ATOM 308 OH TYR A 21 -0.680 0.307 -5.388 1.00 0.00 O ATOM 0 H TYR A 21 -2.718 4.405 -1.557 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.313 2.909 0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.074 1.560 -1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.984 3.139 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.091 -0.048 -1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.512 3.539 -3.862 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.475 -0.935 -3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.892 2.653 -5.521 1.00 0.00 H new ATOM 0 HH TYR A 21 0.195 0.193 -4.963 1.00 0.00 H new ATOM 318 N VAL A 22 -2.635 0.960 0.720 1.00 0.00 N ATOM 319 CA VAL A 22 -1.498 0.060 1.034 1.00 0.00 C ATOM 320 C VAL A 22 -1.846 -1.363 0.582 1.00 0.00 C ATOM 321 O VAL A 22 -2.701 -2.016 1.145 1.00 0.00 O ATOM 322 CB VAL A 22 -1.208 0.097 2.540 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.240 1.547 3.044 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.258 -0.718 3.288 1.00 0.00 C ATOM 0 H VAL A 22 -3.529 0.704 1.139 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.604 0.391 0.506 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.220 -0.327 2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.033 1.565 4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.485 2.132 2.519 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.225 1.975 2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.048 -0.689 4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.246 -0.298 3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.232 -1.751 2.941 1.00 0.00 H new ATOM 334 N LYS A 23 -1.192 -1.844 -0.443 1.00 0.00 N ATOM 335 CA LYS A 23 -1.488 -3.218 -0.936 1.00 0.00 C ATOM 336 C LYS A 23 -0.452 -4.182 -0.366 1.00 0.00 C ATOM 337 O LYS A 23 0.728 -3.893 -0.340 1.00 0.00 O ATOM 338 CB LYS A 23 -1.407 -3.250 -2.465 1.00 0.00 C ATOM 339 CG LYS A 23 -2.758 -2.870 -3.073 1.00 0.00 C ATOM 340 CD LYS A 23 -2.606 -2.725 -4.588 1.00 0.00 C ATOM 341 CE LYS A 23 -3.640 -1.730 -5.116 1.00 0.00 C ATOM 342 NZ LYS A 23 -3.152 -1.138 -6.395 1.00 0.00 N ATOM 0 H LYS A 23 -0.467 -1.344 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.490 -3.508 -0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.637 -2.560 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.116 -4.245 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.502 -3.633 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.115 -1.935 -2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.600 -2.383 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.739 -3.693 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.595 -2.231 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.812 -0.944 -4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.937 -0.651 -6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.393 -0.456 -6.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.786 -1.893 -7.010 1.00 0.00 H new ATOM 356 N SER A 24 -0.877 -5.322 0.091 1.00 0.00 N ATOM 357 CA SER A 24 0.092 -6.294 0.657 1.00 0.00 C ATOM 358 C SER A 24 -0.160 -7.675 0.056 1.00 0.00 C ATOM 359 O SER A 24 -0.912 -8.468 0.589 1.00 0.00 O ATOM 360 CB SER A 24 -0.074 -6.354 2.177 1.00 0.00 C ATOM 361 OG SER A 24 0.912 -5.536 2.792 1.00 0.00 O ATOM 0 H SER A 24 -1.852 -5.623 0.097 1.00 0.00 H new ATOM 0 HA SER A 24 1.107 -5.977 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.071 -6.015 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.023 -7.383 2.524 1.00 0.00 H new ATOM 0 HG SER A 24 1.471 -6.085 3.381 1.00 0.00 H new ATOM 367 N TRP A 25 0.446 -7.966 -1.061 1.00 0.00 N ATOM 368 CA TRP A 25 0.217 -9.298 -1.691 1.00 0.00 C ATOM 369 C TRP A 25 1.525 -10.086 -1.780 1.00 0.00 C ATOM 370 O TRP A 25 2.603 -9.525 -1.824 1.00 0.00 O ATOM 371 CB TRP A 25 -0.325 -9.090 -3.096 1.00 0.00 C ATOM 372 CG TRP A 25 0.736 -8.475 -3.933 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.569 -9.129 -4.766 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.093 -7.085 -4.004 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.399 -8.205 -5.382 1.00 0.00 N ATOM 376 CE2 TRP A 25 2.143 -6.925 -4.936 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.593 -5.957 -3.354 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.679 -5.666 -5.213 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.122 -4.703 -3.617 1.00 0.00 C ATOM 380 CH2 TRP A 25 2.165 -4.546 -4.546 1.00 0.00 C ATOM 0 H TRP A 25 1.084 -7.347 -1.562 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.492 -9.858 -1.082 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.639 -10.042 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.205 -8.447 -3.070 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.587 -10.197 -4.927 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.108 -8.441 -6.076 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.212 -6.061 -2.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.478 -5.557 -5.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.729 -3.838 -3.103 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.569 -3.565 -4.745 1.00 0.00 H new ATOM 391 N CYS A 26 1.430 -11.387 -1.828 1.00 0.00 N ATOM 392 CA CYS A 26 2.652 -12.231 -1.939 1.00 0.00 C ATOM 393 C CYS A 26 2.321 -13.483 -2.755 1.00 0.00 C ATOM 394 O CYS A 26 1.197 -13.683 -3.172 1.00 0.00 O ATOM 395 CB CYS A 26 3.128 -12.642 -0.543 1.00 0.00 C ATOM 396 SG CYS A 26 4.914 -12.921 -0.581 1.00 0.00 S ATOM 0 H CYS A 26 0.551 -11.904 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 26 3.442 -11.665 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.885 -11.864 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.613 -13.548 -0.222 1.00 0.00 H new ATOM 401 N ASN A 27 3.286 -14.330 -2.983 1.00 0.00 N ATOM 402 CA ASN A 27 3.021 -15.570 -3.764 1.00 0.00 C ATOM 403 C ASN A 27 3.173 -16.783 -2.843 1.00 0.00 C ATOM 404 O ASN A 27 3.317 -16.645 -1.644 1.00 0.00 O ATOM 405 CB ASN A 27 4.026 -15.671 -4.915 1.00 0.00 C ATOM 406 CG ASN A 27 4.149 -14.312 -5.608 1.00 0.00 C ATOM 407 OD1 ASN A 27 5.236 -13.787 -5.753 1.00 0.00 O ATOM 408 ND2 ASN A 27 3.073 -13.718 -6.046 1.00 0.00 N ATOM 0 H ASN A 27 4.247 -14.217 -2.662 1.00 0.00 H new ATOM 0 HA ASN A 27 2.010 -15.542 -4.170 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.998 -15.987 -4.536 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.701 -16.427 -5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.143 -12.813 -6.510 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.161 -14.159 -5.924 1.00 0.00 H new ATOM 415 N ALA A 28 3.140 -17.968 -3.387 1.00 0.00 N ATOM 416 CA ALA A 28 3.281 -19.180 -2.530 1.00 0.00 C ATOM 417 C ALA A 28 4.761 -19.530 -2.376 1.00 0.00 C ATOM 418 O ALA A 28 5.118 -20.655 -2.090 1.00 0.00 O ATOM 419 CB ALA A 28 2.544 -20.354 -3.177 1.00 0.00 C ATOM 0 H ALA A 28 3.022 -18.150 -4.384 1.00 0.00 H new ATOM 0 HA ALA A 28 2.852 -18.979 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.648 -21.239 -2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.488 -20.106 -3.283 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.970 -20.554 -4.160 1.00 0.00 H new ATOM 425 N TRP A 29 5.626 -18.575 -2.580 1.00 0.00 N ATOM 426 CA TRP A 29 7.079 -18.848 -2.466 1.00 0.00 C ATOM 427 C TRP A 29 7.751 -17.765 -1.618 1.00 0.00 C ATOM 428 O TRP A 29 8.952 -17.584 -1.667 1.00 0.00 O ATOM 429 CB TRP A 29 7.676 -18.840 -3.858 1.00 0.00 C ATOM 430 CG TRP A 29 6.894 -19.752 -4.738 1.00 0.00 C ATOM 431 CD1 TRP A 29 5.574 -19.653 -5.028 1.00 0.00 C ATOM 432 CD2 TRP A 29 7.382 -20.906 -5.440 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.232 -20.692 -5.881 1.00 0.00 N ATOM 434 CE2 TRP A 29 6.323 -21.493 -6.164 1.00 0.00 C ATOM 435 CE3 TRP A 29 8.645 -21.482 -5.508 1.00 0.00 C ATOM 436 CZ2 TRP A 29 6.523 -22.635 -6.942 1.00 0.00 C ATOM 437 CZ3 TRP A 29 8.865 -22.632 -6.286 1.00 0.00 C ATOM 438 CH2 TRP A 29 7.802 -23.208 -7.004 1.00 0.00 C ATOM 0 H TRP A 29 5.384 -17.614 -2.822 1.00 0.00 H new ATOM 0 HA TRP A 29 7.237 -19.815 -1.989 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.666 -17.828 -4.264 1.00 0.00 H new ATOM 0 HB3 TRP A 29 8.718 -19.158 -3.820 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.902 -18.893 -4.657 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.295 -20.846 -6.252 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.464 -21.042 -4.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.702 -23.073 -7.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.850 -23.073 -6.332 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.970 -24.091 -7.603 1.00 0.00 H new ATOM 449 N CYS A 30 6.990 -17.041 -0.840 1.00 0.00 N ATOM 450 CA CYS A 30 7.588 -15.973 0.005 1.00 0.00 C ATOM 451 C CYS A 30 8.488 -16.570 1.089 1.00 0.00 C ATOM 452 O CYS A 30 9.034 -15.842 1.889 1.00 0.00 O ATOM 453 CB CYS A 30 6.487 -15.162 0.680 1.00 0.00 C ATOM 454 SG CYS A 30 5.100 -14.927 -0.453 1.00 0.00 S ATOM 0 H CYS A 30 5.979 -17.146 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 30 8.184 -15.332 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.148 -15.675 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.878 -14.194 0.993 1.00 0.00 H new ATOM 459 N SER A 31 8.639 -17.875 1.140 1.00 0.00 N ATOM 460 CA SER A 31 9.506 -18.486 2.194 1.00 0.00 C ATOM 461 C SER A 31 10.752 -17.621 2.373 1.00 0.00 C ATOM 462 O SER A 31 11.724 -17.751 1.654 1.00 0.00 O ATOM 463 CB SER A 31 9.917 -19.895 1.765 1.00 0.00 C ATOM 464 OG SER A 31 9.574 -20.818 2.792 1.00 0.00 O ATOM 0 H SER A 31 8.201 -18.537 0.500 1.00 0.00 H new ATOM 0 HA SER A 31 8.959 -18.544 3.135 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.416 -20.165 0.835 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.989 -19.930 1.571 1.00 0.00 H new ATOM 0 HG SER A 31 9.835 -21.723 2.519 1.00 0.00 H new ATOM 470 N SER A 32 10.712 -16.716 3.311 1.00 0.00 N ATOM 471 CA SER A 32 11.866 -15.806 3.527 1.00 0.00 C ATOM 472 C SER A 32 12.385 -15.329 2.182 1.00 0.00 C ATOM 473 O SER A 32 13.420 -15.749 1.706 1.00 0.00 O ATOM 474 CB SER A 32 12.976 -16.524 4.266 1.00 0.00 C ATOM 475 OG SER A 32 12.422 -17.554 5.074 1.00 0.00 O ATOM 0 H SER A 32 9.923 -16.569 3.940 1.00 0.00 H new ATOM 0 HA SER A 32 11.538 -14.956 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.685 -16.947 3.555 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.529 -15.819 4.886 1.00 0.00 H new ATOM 0 HG SER A 32 13.141 -18.019 5.550 1.00 0.00 H new ATOM 481 N ARG A 33 11.659 -14.452 1.575 1.00 0.00 N ATOM 482 CA ARG A 33 12.080 -13.917 0.247 1.00 0.00 C ATOM 483 C ARG A 33 11.926 -12.393 0.228 1.00 0.00 C ATOM 484 O ARG A 33 12.830 -11.667 0.591 1.00 0.00 O ATOM 485 CB ARG A 33 11.216 -14.538 -0.853 1.00 0.00 C ATOM 486 CG ARG A 33 12.025 -15.605 -1.593 1.00 0.00 C ATOM 487 CD ARG A 33 13.305 -14.977 -2.150 1.00 0.00 C ATOM 488 NE ARG A 33 13.771 -15.761 -3.329 1.00 0.00 N ATOM 489 CZ ARG A 33 14.962 -15.553 -3.823 1.00 0.00 C ATOM 490 NH1 ARG A 33 16.014 -15.668 -3.060 1.00 0.00 N ATOM 491 NH2 ARG A 33 15.100 -15.230 -5.080 1.00 0.00 N ATOM 0 H ARG A 33 10.783 -14.073 1.936 1.00 0.00 H new ATOM 0 HA ARG A 33 13.125 -14.171 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.319 -14.981 -0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.886 -13.768 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.273 -16.423 -0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.432 -16.029 -2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.119 -13.942 -2.438 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.078 -14.960 -1.382 1.00 0.00 H new ATOM 0 HE ARG A 33 13.159 -16.460 -3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.906 -15.920 -2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.944 -15.506 -3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.278 -15.140 -5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.030 -15.068 -5.466 1.00 0.00 H new ATOM 505 N GLY A 34 10.793 -11.900 -0.196 1.00 0.00 N ATOM 506 CA GLY A 34 10.597 -10.423 -0.237 1.00 0.00 C ATOM 507 C GLY A 34 9.211 -10.101 -0.801 1.00 0.00 C ATOM 508 O GLY A 34 9.052 -9.840 -1.976 1.00 0.00 O ATOM 0 H GLY A 34 9.998 -12.454 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.698 -10.005 0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.368 -9.961 -0.854 1.00 0.00 H new ATOM 512 N LYS A 35 8.207 -10.116 0.031 1.00 0.00 N ATOM 513 CA LYS A 35 6.831 -9.809 -0.452 1.00 0.00 C ATOM 514 C LYS A 35 6.852 -8.525 -1.286 1.00 0.00 C ATOM 515 O LYS A 35 7.737 -7.702 -1.159 1.00 0.00 O ATOM 516 CB LYS A 35 5.903 -9.622 0.750 1.00 0.00 C ATOM 517 CG LYS A 35 5.969 -10.863 1.645 1.00 0.00 C ATOM 518 CD LYS A 35 6.899 -10.592 2.829 1.00 0.00 C ATOM 519 CE LYS A 35 6.141 -10.828 4.137 1.00 0.00 C ATOM 520 NZ LYS A 35 6.820 -10.099 5.245 1.00 0.00 N ATOM 0 H LYS A 35 8.280 -10.328 1.026 1.00 0.00 H new ATOM 0 HA LYS A 35 6.470 -10.632 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.196 -8.737 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.880 -9.459 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.972 -11.119 2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.331 -11.717 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.770 -11.245 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.267 -9.567 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.111 -10.485 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.102 -11.894 4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.304 -10.260 6.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.795 -10.447 5.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.835 -9.081 5.033 1.00 0.00 H new ATOM 534 N VAL A 36 5.877 -8.343 -2.135 1.00 0.00 N ATOM 535 CA VAL A 36 5.832 -7.108 -2.970 1.00 0.00 C ATOM 536 C VAL A 36 4.746 -6.191 -2.413 1.00 0.00 C ATOM 537 O VAL A 36 3.656 -6.119 -2.932 1.00 0.00 O ATOM 538 CB VAL A 36 5.496 -7.458 -4.426 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.438 -6.697 -5.362 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.660 -8.964 -4.661 1.00 0.00 C ATOM 0 H VAL A 36 5.109 -8.997 -2.287 1.00 0.00 H new ATOM 0 HA VAL A 36 6.804 -6.616 -2.944 1.00 0.00 H new ATOM 0 HB VAL A 36 4.463 -7.176 -4.628 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.201 -6.944 -6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.316 -5.625 -5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.469 -6.979 -5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.419 -9.199 -5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.690 -9.255 -4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.988 -9.511 -3.999 1.00 0.00 H new ATOM 550 N LEU A 37 5.023 -5.516 -1.337 1.00 0.00 N ATOM 551 CA LEU A 37 4.005 -4.637 -0.726 1.00 0.00 C ATOM 552 C LEU A 37 4.366 -3.166 -0.949 1.00 0.00 C ATOM 553 O LEU A 37 5.348 -2.671 -0.433 1.00 0.00 O ATOM 554 CB LEU A 37 3.981 -4.945 0.764 1.00 0.00 C ATOM 555 CG LEU A 37 3.384 -6.341 1.051 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.171 -7.165 -0.233 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.334 -7.108 1.966 1.00 0.00 C ATOM 0 H LEU A 37 5.921 -5.539 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 37 3.028 -4.813 -1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.994 -4.894 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.396 -4.186 1.283 1.00 0.00 H new ATOM 0 HG LEU A 37 2.411 -6.191 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.750 -8.137 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.485 -6.636 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.127 -7.306 -0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.921 -8.095 2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.302 -7.216 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.458 -6.562 2.901 1.00 0.00 H new ATOM 569 N GLU A 38 3.570 -2.466 -1.712 1.00 0.00 N ATOM 570 CA GLU A 38 3.849 -1.024 -1.972 1.00 0.00 C ATOM 571 C GLU A 38 2.562 -0.217 -1.779 1.00 0.00 C ATOM 572 O GLU A 38 1.469 -0.714 -1.970 1.00 0.00 O ATOM 573 CB GLU A 38 4.348 -0.849 -3.407 1.00 0.00 C ATOM 574 CG GLU A 38 3.296 -1.388 -4.379 1.00 0.00 C ATOM 575 CD GLU A 38 2.708 -0.237 -5.196 1.00 0.00 C ATOM 576 OE1 GLU A 38 3.256 0.851 -5.134 1.00 0.00 O ATOM 577 OE2 GLU A 38 1.718 -0.463 -5.872 1.00 0.00 O ATOM 0 H GLU A 38 2.735 -2.833 -2.168 1.00 0.00 H new ATOM 0 HA GLU A 38 4.612 -0.670 -1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.542 0.204 -3.611 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.291 -1.379 -3.543 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.746 -2.125 -5.044 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.505 -1.896 -3.828 1.00 0.00 H new ATOM 584 N PHE A 39 2.688 1.025 -1.404 1.00 0.00 N ATOM 585 CA PHE A 39 1.489 1.871 -1.196 1.00 0.00 C ATOM 586 C PHE A 39 1.505 3.023 -2.205 1.00 0.00 C ATOM 587 O PHE A 39 2.536 3.611 -2.469 1.00 0.00 O ATOM 588 CB PHE A 39 1.504 2.412 0.236 1.00 0.00 C ATOM 589 CG PHE A 39 1.966 1.314 1.169 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.636 -0.020 0.892 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.728 1.623 2.305 1.00 0.00 C ATOM 592 CE1 PHE A 39 2.064 -1.042 1.746 1.00 0.00 C ATOM 593 CE2 PHE A 39 3.159 0.598 3.160 1.00 0.00 C ATOM 594 CZ PHE A 39 2.826 -0.736 2.880 1.00 0.00 C ATOM 0 H PHE A 39 3.579 1.491 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 39 0.582 1.286 -1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.170 3.272 0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.509 2.755 0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.050 -0.259 0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.983 2.650 2.521 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.806 -2.068 1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.747 0.836 4.034 1.00 0.00 H new ATOM 0 HZ PHE A 39 3.157 -1.526 3.538 1.00 0.00 H new ATOM 604 N GLY A 40 0.380 3.340 -2.790 1.00 0.00 N ATOM 605 CA GLY A 40 0.355 4.442 -3.798 1.00 0.00 C ATOM 606 C GLY A 40 -0.685 5.498 -3.416 1.00 0.00 C ATOM 607 O GLY A 40 -0.923 5.759 -2.255 1.00 0.00 O ATOM 0 H GLY A 40 -0.517 2.887 -2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.341 4.902 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.124 4.036 -4.783 1.00 0.00 H new ATOM 611 N CYS A 41 -1.301 6.113 -4.394 1.00 0.00 N ATOM 612 CA CYS A 41 -2.315 7.158 -4.107 1.00 0.00 C ATOM 613 C CYS A 41 -3.701 6.551 -4.248 1.00 0.00 C ATOM 614 O CYS A 41 -3.864 5.404 -4.607 1.00 0.00 O ATOM 615 CB CYS A 41 -2.164 8.291 -5.124 1.00 0.00 C ATOM 616 SG CYS A 41 -2.893 9.824 -4.490 1.00 0.00 S ATOM 0 H CYS A 41 -1.140 5.930 -5.384 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.177 7.544 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.108 8.449 -5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.648 8.013 -6.060 1.00 0.00 H new ATOM 621 N ALA A 42 -4.696 7.320 -3.973 1.00 0.00 N ATOM 622 CA ALA A 42 -6.090 6.810 -4.083 1.00 0.00 C ATOM 623 C ALA A 42 -7.077 7.865 -3.589 1.00 0.00 C ATOM 624 O ALA A 42 -6.708 8.957 -3.205 1.00 0.00 O ATOM 625 CB ALA A 42 -6.235 5.545 -3.234 1.00 0.00 C ATOM 0 H ALA A 42 -4.613 8.291 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.304 6.583 -5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.255 5.169 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.540 4.785 -3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.014 5.778 -2.193 1.00 0.00 H new ATOM 631 N ALA A 43 -8.333 7.533 -3.607 1.00 0.00 N ATOM 632 CA ALA A 43 -9.381 8.481 -3.151 1.00 0.00 C ATOM 633 C ALA A 43 -9.986 7.979 -1.836 1.00 0.00 C ATOM 634 O ALA A 43 -10.201 8.735 -0.909 1.00 0.00 O ATOM 635 CB ALA A 43 -10.477 8.568 -4.215 1.00 0.00 C ATOM 0 H ALA A 43 -8.684 6.629 -3.924 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.942 9.466 -2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.250 9.263 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.047 8.921 -5.152 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.916 7.582 -4.366 1.00 0.00 H new ATOM 641 N THR A 44 -10.264 6.705 -1.748 1.00 0.00 N ATOM 642 CA THR A 44 -10.852 6.155 -0.496 1.00 0.00 C ATOM 643 C THR A 44 -10.358 4.720 -0.290 1.00 0.00 C ATOM 644 O THR A 44 -10.014 4.031 -1.230 1.00 0.00 O ATOM 645 CB THR A 44 -12.379 6.158 -0.602 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.936 5.643 0.598 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.812 5.289 -1.783 1.00 0.00 C ATOM 0 H THR A 44 -10.108 6.023 -2.490 1.00 0.00 H new ATOM 0 HA THR A 44 -10.547 6.771 0.350 1.00 0.00 H new ATOM 0 HB THR A 44 -12.731 7.178 -0.757 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.914 5.646 0.532 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.899 5.292 -1.857 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.384 5.687 -2.703 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.461 4.268 -1.631 1.00 0.00 H new ATOM 655 N CYS A 45 -10.318 4.271 0.933 1.00 0.00 N ATOM 656 CA CYS A 45 -9.852 2.903 1.225 1.00 0.00 C ATOM 657 C CYS A 45 -10.415 1.927 0.178 1.00 0.00 C ATOM 658 O CYS A 45 -11.610 1.716 0.127 1.00 0.00 O ATOM 659 CB CYS A 45 -10.359 2.527 2.613 1.00 0.00 C ATOM 660 SG CYS A 45 -9.383 1.155 3.274 1.00 0.00 S ATOM 0 H CYS A 45 -10.596 4.811 1.753 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.764 2.853 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.292 3.387 3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.411 2.245 2.562 1.00 0.00 H new ATOM 665 N PRO A 46 -9.550 1.360 -0.639 1.00 0.00 N ATOM 666 CA PRO A 46 -9.972 0.416 -1.692 1.00 0.00 C ATOM 667 C PRO A 46 -10.194 -0.982 -1.109 1.00 0.00 C ATOM 668 O PRO A 46 -9.720 -1.302 -0.037 1.00 0.00 O ATOM 669 CB PRO A 46 -8.793 0.415 -2.667 1.00 0.00 C ATOM 670 CG PRO A 46 -7.558 0.886 -1.864 1.00 0.00 C ATOM 671 CD PRO A 46 -8.089 1.596 -0.603 1.00 0.00 C ATOM 0 HA PRO A 46 -10.913 0.699 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.631 -0.581 -3.079 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.985 1.080 -3.509 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.927 0.039 -1.594 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.945 1.563 -2.459 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.642 1.186 0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.857 2.661 -0.619 1.00 0.00 H new ATOM 679 N SER A 47 -10.912 -1.817 -1.811 1.00 0.00 N ATOM 680 CA SER A 47 -11.163 -3.196 -1.303 1.00 0.00 C ATOM 681 C SER A 47 -11.011 -4.198 -2.451 1.00 0.00 C ATOM 682 O SER A 47 -11.981 -4.670 -3.007 1.00 0.00 O ATOM 683 CB SER A 47 -12.583 -3.279 -0.740 1.00 0.00 C ATOM 684 OG SER A 47 -12.817 -4.592 -0.247 1.00 0.00 O ATOM 0 H SER A 47 -11.335 -1.604 -2.714 1.00 0.00 H new ATOM 0 HA SER A 47 -10.445 -3.431 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.713 -2.549 0.059 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.309 -3.035 -1.516 1.00 0.00 H new ATOM 0 HG SER A 47 -13.726 -4.648 0.116 1.00 0.00 H new ATOM 690 N VAL A 48 -9.799 -4.527 -2.809 1.00 0.00 N ATOM 691 CA VAL A 48 -9.587 -5.495 -3.919 1.00 0.00 C ATOM 692 C VAL A 48 -9.165 -6.850 -3.345 1.00 0.00 C ATOM 693 O VAL A 48 -8.101 -6.990 -2.777 1.00 0.00 O ATOM 694 CB VAL A 48 -8.501 -4.973 -4.840 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.470 -5.804 -6.124 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.782 -3.509 -5.185 1.00 0.00 C ATOM 0 H VAL A 48 -8.947 -4.166 -2.379 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.514 -5.615 -4.480 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.536 -5.049 -4.338 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.689 -5.426 -6.783 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.265 -6.846 -5.878 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.435 -5.733 -6.627 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.001 -3.135 -5.847 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -9.748 -3.432 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.797 -2.916 -4.270 1.00 0.00 H new ATOM 706 N ASN A 49 -9.998 -7.845 -3.479 1.00 0.00 N ATOM 707 CA ASN A 49 -9.660 -9.182 -2.936 1.00 0.00 C ATOM 708 C ASN A 49 -8.850 -9.980 -3.962 1.00 0.00 C ATOM 709 O ASN A 49 -8.845 -11.193 -3.943 1.00 0.00 O ATOM 710 CB ASN A 49 -10.950 -9.937 -2.608 1.00 0.00 C ATOM 711 CG ASN A 49 -10.610 -11.328 -2.071 1.00 0.00 C ATOM 712 OD1 ASN A 49 -10.568 -12.287 -2.818 1.00 0.00 O ATOM 713 ND2 ASN A 49 -10.365 -11.483 -0.799 1.00 0.00 N ATOM 0 H ASN A 49 -10.903 -7.784 -3.945 1.00 0.00 H new ATOM 0 HA ASN A 49 -9.064 -9.058 -2.032 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.529 -9.383 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.570 -10.023 -3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.139 -12.407 -0.432 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.400 -10.680 -0.171 1.00 0.00 H new ATOM 720 N THR A 50 -8.167 -9.315 -4.858 1.00 0.00 N ATOM 721 CA THR A 50 -7.355 -10.045 -5.877 1.00 0.00 C ATOM 722 C THR A 50 -6.091 -10.605 -5.218 1.00 0.00 C ATOM 723 O THR A 50 -5.017 -10.058 -5.373 1.00 0.00 O ATOM 724 CB THR A 50 -6.963 -9.083 -7.001 1.00 0.00 C ATOM 725 OG1 THR A 50 -6.259 -9.796 -8.008 1.00 0.00 O ATOM 726 CG2 THR A 50 -6.072 -7.974 -6.441 1.00 0.00 C ATOM 0 H THR A 50 -8.137 -8.298 -4.928 1.00 0.00 H new ATOM 0 HA THR A 50 -7.942 -10.865 -6.290 1.00 0.00 H new ATOM 0 HB THR A 50 -7.862 -8.640 -7.429 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.009 -9.182 -8.729 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.794 -7.290 -7.243 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.614 -7.427 -5.669 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.172 -8.413 -6.011 1.00 0.00 H new ATOM 734 N GLY A 51 -6.203 -11.683 -4.483 1.00 0.00 N ATOM 735 CA GLY A 51 -5.000 -12.258 -3.812 1.00 0.00 C ATOM 736 C GLY A 51 -4.153 -11.121 -3.240 1.00 0.00 C ATOM 737 O GLY A 51 -2.949 -11.227 -3.119 1.00 0.00 O ATOM 0 H GLY A 51 -7.074 -12.188 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.303 -12.938 -3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.415 -12.841 -4.524 1.00 0.00 H new ATOM 741 N THR A 52 -4.777 -10.024 -2.904 1.00 0.00 N ATOM 742 CA THR A 52 -4.018 -8.867 -2.359 1.00 0.00 C ATOM 743 C THR A 52 -4.784 -8.251 -1.186 1.00 0.00 C ATOM 744 O THR A 52 -5.974 -8.014 -1.267 1.00 0.00 O ATOM 745 CB THR A 52 -3.851 -7.819 -3.461 1.00 0.00 C ATOM 746 OG1 THR A 52 -2.920 -8.293 -4.424 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.340 -6.511 -2.855 1.00 0.00 C ATOM 0 H THR A 52 -5.784 -9.881 -2.985 1.00 0.00 H new ATOM 0 HA THR A 52 -3.041 -9.202 -2.012 1.00 0.00 H new ATOM 0 HB THR A 52 -4.813 -7.640 -3.941 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.344 -8.981 -4.978 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.222 -5.767 -3.643 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.055 -6.148 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.378 -6.685 -2.373 1.00 0.00 H new ATOM 755 N GLU A 53 -4.114 -7.982 -0.100 1.00 0.00 N ATOM 756 CA GLU A 53 -4.807 -7.373 1.068 1.00 0.00 C ATOM 757 C GLU A 53 -4.582 -5.860 1.050 1.00 0.00 C ATOM 758 O GLU A 53 -3.494 -5.386 1.305 1.00 0.00 O ATOM 759 CB GLU A 53 -4.234 -7.955 2.360 1.00 0.00 C ATOM 760 CG GLU A 53 -2.746 -7.613 2.450 1.00 0.00 C ATOM 761 CD GLU A 53 -1.963 -8.843 2.911 1.00 0.00 C ATOM 762 OE1 GLU A 53 -2.169 -9.901 2.338 1.00 0.00 O ATOM 763 OE2 GLU A 53 -1.172 -8.708 3.830 1.00 0.00 O ATOM 0 H GLU A 53 -3.117 -8.158 0.029 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.874 -7.588 1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.765 -7.551 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.373 -9.036 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.380 -7.280 1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.593 -6.790 3.148 1.00 0.00 H new ATOM 770 N ILE A 54 -5.594 -5.094 0.745 1.00 0.00 N ATOM 771 CA ILE A 54 -5.414 -3.620 0.708 1.00 0.00 C ATOM 772 C ILE A 54 -5.876 -3.019 2.039 1.00 0.00 C ATOM 773 O ILE A 54 -6.605 -3.630 2.793 1.00 0.00 O ATOM 774 CB ILE A 54 -6.225 -3.042 -0.474 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.264 -2.378 -1.460 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.248 -2.003 0.004 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.722 -2.670 -2.891 1.00 0.00 C ATOM 0 H ILE A 54 -6.532 -5.426 0.521 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.363 -3.369 0.565 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.765 -3.860 -0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.235 -1.302 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.252 -2.753 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.801 -1.617 -0.852 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.941 -2.470 0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.729 -1.183 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.038 -2.197 -3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.728 -3.747 -3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.727 -2.274 -3.039 1.00 0.00 H new ATOM 789 N LYS A 55 -5.458 -1.818 2.321 1.00 0.00 N ATOM 790 CA LYS A 55 -5.868 -1.162 3.584 1.00 0.00 C ATOM 791 C LYS A 55 -5.922 0.348 3.361 1.00 0.00 C ATOM 792 O LYS A 55 -5.577 0.843 2.300 1.00 0.00 O ATOM 793 CB LYS A 55 -4.855 -1.475 4.686 1.00 0.00 C ATOM 794 CG LYS A 55 -4.199 -2.831 4.420 1.00 0.00 C ATOM 795 CD LYS A 55 -3.326 -3.218 5.615 1.00 0.00 C ATOM 796 CE LYS A 55 -4.149 -4.055 6.595 1.00 0.00 C ATOM 797 NZ LYS A 55 -3.886 -3.593 7.988 1.00 0.00 N ATOM 0 H LYS A 55 -4.846 -1.262 1.724 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.848 -1.532 3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.095 -0.695 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.352 -1.485 5.656 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.963 -3.590 4.253 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.594 -2.783 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.457 -3.783 5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.951 -2.323 6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.211 -3.964 6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.890 -5.109 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.446 -4.162 8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.875 -3.702 8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.154 -2.592 8.078 1.00 0.00 H new ATOM 811 N CYS A 56 -6.343 1.084 4.350 1.00 0.00 N ATOM 812 CA CYS A 56 -6.424 2.563 4.202 1.00 0.00 C ATOM 813 C CYS A 56 -5.196 3.185 4.861 1.00 0.00 C ATOM 814 O CYS A 56 -4.827 2.833 5.964 1.00 0.00 O ATOM 815 CB CYS A 56 -7.696 3.100 4.882 1.00 0.00 C ATOM 816 SG CYS A 56 -8.900 1.764 5.139 1.00 0.00 S ATOM 0 H CYS A 56 -6.636 0.724 5.258 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.459 2.821 3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.439 3.553 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.140 3.883 4.267 1.00 0.00 H new ATOM 821 N CYS A 57 -4.542 4.089 4.186 1.00 0.00 N ATOM 822 CA CYS A 57 -3.322 4.707 4.771 1.00 0.00 C ATOM 823 C CYS A 57 -3.118 6.110 4.203 1.00 0.00 C ATOM 824 O CYS A 57 -3.432 6.389 3.062 1.00 0.00 O ATOM 825 CB CYS A 57 -2.115 3.841 4.411 1.00 0.00 C ATOM 826 SG CYS A 57 -0.590 4.648 4.951 1.00 0.00 S ATOM 0 H CYS A 57 -4.799 4.425 3.258 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.433 4.776 5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.205 2.863 4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.086 3.673 3.334 1.00 0.00 H new ATOM 831 N SER A 58 -2.588 7.000 4.987 1.00 0.00 N ATOM 832 CA SER A 58 -2.358 8.375 4.474 1.00 0.00 C ATOM 833 C SER A 58 -1.041 8.928 5.010 1.00 0.00 C ATOM 834 O SER A 58 -0.626 10.015 4.659 1.00 0.00 O ATOM 835 CB SER A 58 -3.511 9.285 4.900 1.00 0.00 C ATOM 836 OG SER A 58 -4.111 8.761 6.077 1.00 0.00 O ATOM 0 H SER A 58 -2.306 6.838 5.954 1.00 0.00 H new ATOM 0 HA SER A 58 -2.307 8.339 3.386 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.144 10.295 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.249 9.354 4.101 1.00 0.00 H new ATOM 0 HG SER A 58 -4.850 9.342 6.354 1.00 0.00 H new ATOM 842 N ALA A 59 -0.377 8.195 5.851 1.00 0.00 N ATOM 843 CA ALA A 59 0.918 8.691 6.395 1.00 0.00 C ATOM 844 C ALA A 59 1.668 7.527 7.046 1.00 0.00 C ATOM 845 O ALA A 59 2.083 6.598 6.384 1.00 0.00 O ATOM 846 CB ALA A 59 0.644 9.792 7.422 1.00 0.00 C ATOM 0 H ALA A 59 -0.670 7.277 6.186 1.00 0.00 H new ATOM 0 HA ALA A 59 1.531 9.102 5.592 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.589 10.159 7.823 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.111 10.613 6.942 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.037 9.390 8.233 1.00 0.00 H new ATOM 852 N ASP A 60 1.816 7.554 8.345 1.00 0.00 N ATOM 853 CA ASP A 60 2.500 6.437 9.038 1.00 0.00 C ATOM 854 C ASP A 60 1.423 5.490 9.546 1.00 0.00 C ATOM 855 O ASP A 60 1.547 4.871 10.584 1.00 0.00 O ATOM 856 CB ASP A 60 3.321 6.973 10.214 1.00 0.00 C ATOM 857 CG ASP A 60 3.943 5.802 10.978 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.049 4.733 10.401 1.00 0.00 O ATOM 859 OD2 ASP A 60 4.301 5.995 12.128 1.00 0.00 O ATOM 0 H ASP A 60 1.490 8.306 8.952 1.00 0.00 H new ATOM 0 HA ASP A 60 3.178 5.921 8.358 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.103 7.641 9.851 1.00 0.00 H new ATOM 0 HB3 ASP A 60 2.685 7.558 10.879 1.00 0.00 H new ATOM 864 N LYS A 61 0.358 5.384 8.804 1.00 0.00 N ATOM 865 CA LYS A 61 -0.755 4.492 9.204 1.00 0.00 C ATOM 866 C LYS A 61 -0.774 3.279 8.277 1.00 0.00 C ATOM 867 O LYS A 61 -1.556 2.364 8.449 1.00 0.00 O ATOM 868 CB LYS A 61 -2.082 5.247 9.094 1.00 0.00 C ATOM 869 CG LYS A 61 -3.245 4.254 9.180 1.00 0.00 C ATOM 870 CD LYS A 61 -4.492 4.971 9.701 1.00 0.00 C ATOM 871 CE LYS A 61 -4.931 4.335 11.023 1.00 0.00 C ATOM 872 NZ LYS A 61 -5.571 5.369 11.883 1.00 0.00 N ATOM 0 H LYS A 61 0.213 5.885 7.927 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.616 4.165 10.235 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.160 5.984 9.893 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.125 5.793 8.151 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.443 3.824 8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.984 3.429 9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.281 6.030 9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.296 4.904 8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.631 3.521 10.833 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.071 3.903 11.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.869 4.938 12.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.890 6.131 12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.401 5.761 11.395 1.00 0.00 H new ATOM 886 N CYS A 62 0.085 3.265 7.296 1.00 0.00 N ATOM 887 CA CYS A 62 0.124 2.115 6.357 1.00 0.00 C ATOM 888 C CYS A 62 0.309 0.823 7.155 1.00 0.00 C ATOM 889 O CYS A 62 -0.289 -0.194 6.860 1.00 0.00 O ATOM 890 CB CYS A 62 1.296 2.292 5.387 1.00 0.00 C ATOM 891 SG CYS A 62 0.877 3.528 4.125 1.00 0.00 S ATOM 0 H CYS A 62 0.762 4.003 7.106 1.00 0.00 H new ATOM 0 HA CYS A 62 -0.807 2.066 5.793 1.00 0.00 H new ATOM 0 HB2 CYS A 62 2.186 2.605 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 62 1.532 1.340 4.911 1.00 0.00 H new ATOM 896 N ASN A 63 1.132 0.857 8.168 1.00 0.00 N ATOM 897 CA ASN A 63 1.356 -0.362 8.992 1.00 0.00 C ATOM 898 C ASN A 63 0.574 -0.245 10.303 1.00 0.00 C ATOM 899 O ASN A 63 -0.018 -1.198 10.771 1.00 0.00 O ATOM 900 CB ASN A 63 2.849 -0.506 9.298 1.00 0.00 C ATOM 901 CG ASN A 63 3.344 0.748 10.023 1.00 0.00 C ATOM 902 OD1 ASN A 63 3.013 0.971 11.170 1.00 0.00 O ATOM 903 ND2 ASN A 63 4.129 1.581 9.396 1.00 0.00 N ATOM 0 H ASN A 63 1.660 1.680 8.460 1.00 0.00 H new ATOM 0 HA ASN A 63 1.013 -1.238 8.442 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.021 -1.388 9.915 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.409 -0.649 8.374 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.465 2.420 9.869 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.407 1.393 8.433 1.00 0.00 H new ATOM 910 N THR A 64 0.566 0.917 10.900 1.00 0.00 N ATOM 911 CA THR A 64 -0.177 1.097 12.179 1.00 0.00 C ATOM 912 C THR A 64 0.438 0.218 13.269 1.00 0.00 C ATOM 913 O THR A 64 0.183 -0.968 13.336 1.00 0.00 O ATOM 914 CB THR A 64 -1.641 0.717 11.983 1.00 0.00 C ATOM 915 OG1 THR A 64 -1.881 0.427 10.613 1.00 0.00 O ATOM 916 CG2 THR A 64 -2.504 1.894 12.420 1.00 0.00 C ATOM 0 H THR A 64 1.043 1.750 10.556 1.00 0.00 H new ATOM 0 HA THR A 64 -0.112 2.142 12.482 1.00 0.00 H new ATOM 0 HB THR A 64 -1.883 -0.165 12.575 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.668 -0.513 10.436 1.00 0.00 H new ATOM 0 HG21 THR A 64 -3.556 1.643 12.288 1.00 0.00 H new ATOM 0 HG22 THR A 64 -2.313 2.115 13.470 1.00 0.00 H new ATOM 0 HG23 THR A 64 -2.261 2.768 11.815 1.00 0.00 H new ATOM 924 N TYR A 65 1.233 0.804 14.131 1.00 0.00 N ATOM 925 CA TYR A 65 1.868 0.030 15.237 1.00 0.00 C ATOM 926 C TYR A 65 2.218 -1.386 14.757 1.00 0.00 C ATOM 927 O TYR A 65 1.521 -2.333 15.063 1.00 0.00 O ATOM 928 CB TYR A 65 0.886 -0.029 16.409 1.00 0.00 C ATOM 929 CG TYR A 65 1.238 -1.170 17.337 1.00 0.00 C ATOM 930 CD1 TYR A 65 2.511 -1.230 17.921 1.00 0.00 C ATOM 931 CD2 TYR A 65 0.293 -2.168 17.612 1.00 0.00 C ATOM 932 CE1 TYR A 65 2.837 -2.286 18.782 1.00 0.00 C ATOM 933 CE2 TYR A 65 0.620 -3.224 18.472 1.00 0.00 C ATOM 934 CZ TYR A 65 1.892 -3.284 19.057 1.00 0.00 C ATOM 935 OH TYR A 65 2.214 -4.324 19.904 1.00 0.00 O ATOM 0 H TYR A 65 1.470 1.796 14.113 1.00 0.00 H new ATOM 0 HA TYR A 65 2.791 0.516 15.554 1.00 0.00 H new ATOM 0 HB2 TYR A 65 0.907 0.913 16.957 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -0.130 -0.157 16.034 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.240 -0.462 17.707 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -0.687 -2.123 17.161 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.817 -2.331 19.234 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.109 -3.992 18.684 1.00 0.00 H new ATOM 0 HH TYR A 65 1.446 -4.927 19.988 1.00 0.00 H new ATOM 945 N PRO A 66 3.292 -1.483 14.015 1.00 0.00 N ATOM 946 CA PRO A 66 3.768 -2.769 13.474 1.00 0.00 C ATOM 947 C PRO A 66 4.489 -3.573 14.561 1.00 0.00 C ATOM 948 O PRO A 66 5.391 -4.319 14.217 1.00 0.00 O ATOM 949 CB PRO A 66 4.740 -2.353 12.366 1.00 0.00 C ATOM 950 CG PRO A 66 5.195 -0.914 12.703 1.00 0.00 C ATOM 951 CD PRO A 66 4.132 -0.324 13.647 1.00 0.00 C ATOM 952 OXT PRO A 66 4.127 -3.428 15.716 1.00 0.00 O ATOM 0 HA PRO A 66 2.962 -3.407 13.111 1.00 0.00 H new ATOM 0 HB2 PRO A 66 5.593 -3.030 12.323 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.255 -2.389 11.390 1.00 0.00 H new ATOM 0 HG2 PRO A 66 6.175 -0.920 13.179 1.00 0.00 H new ATOM 0 HG3 PRO A 66 5.284 -0.314 11.797 1.00 0.00 H new ATOM 0 HD2 PRO A 66 4.588 0.132 14.525 1.00 0.00 H new ATOM 0 HD3 PRO A 66 3.547 0.451 13.153 1.00 0.00 H new TER 960 PRO A 66