USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 ASN : amide:sc= -4.17! C(o=-3.4!,f=-6.5!) USER MOD Set 1.2: A 47 THR OG1 : rot 67:sc= 0.749 USER MOD Set 1.3: A 48 LYS NZ :NH3+ -178:sc= 0.00729 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.31) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.0153 K(o=-0.015,f=-1.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -23:sc= 0.806 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -0.141 (180deg=-1.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.683 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0878 USER MOD Single : A 31 MET CE :methyl -151:sc= -0.0344 (180deg=-1.13) USER MOD Single : A 32 GLN : amide:sc= -0.228 K(o=-0.23,f=-1) USER MOD Single : A 33 THR OG1 : rot -168:sc= -0.128 USER MOD Single : A 40 SER OG : rot 113:sc= 0.00392 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 167:sc=-0.00521 (180deg=-0.154) USER MOD Single : A 51 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.14) USER MOD Single : A 52 THR OG1 : rot -99:sc= -6.4! USER MOD Single : A 55 SER OG : rot -128:sc= -3.63! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.020 -4.471 -22.374 1.00 0.00 N ATOM 2 CA GLY A 1 -2.736 -3.943 -22.915 1.00 0.00 C ATOM 3 C GLY A 1 -2.995 -2.634 -23.662 1.00 0.00 C ATOM 4 O GLY A 1 -3.794 -2.575 -24.575 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.843 -5.361 -21.866 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.433 -3.776 -21.720 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.681 -4.645 -23.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.028 -3.776 -22.103 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.284 -4.674 -23.586 1.00 0.00 H new ATOM 10 N SER A 2 -2.322 -1.582 -23.282 1.00 0.00 N ATOM 11 CA SER A 2 -2.528 -0.276 -23.970 1.00 0.00 C ATOM 12 C SER A 2 -1.232 0.172 -24.652 1.00 0.00 C ATOM 13 O SER A 2 -0.340 -0.618 -24.888 1.00 0.00 O ATOM 14 CB SER A 2 -2.913 0.700 -22.859 1.00 0.00 C ATOM 15 OG SER A 2 -3.741 0.034 -21.915 1.00 0.00 O ATOM 0 H SER A 2 -1.639 -1.571 -22.525 1.00 0.00 H new ATOM 0 HA SER A 2 -3.292 -0.333 -24.745 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.018 1.082 -22.369 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.438 1.558 -23.279 1.00 0.00 H new ATOM 0 HG SER A 2 -3.988 0.657 -21.200 1.00 0.00 H new ATOM 21 N HIS A 3 -1.121 1.432 -24.969 1.00 0.00 N ATOM 22 CA HIS A 3 0.117 1.928 -25.633 1.00 0.00 C ATOM 23 C HIS A 3 1.044 2.579 -24.602 1.00 0.00 C ATOM 24 O HIS A 3 1.320 3.761 -24.661 1.00 0.00 O ATOM 25 CB HIS A 3 -0.365 2.962 -26.650 1.00 0.00 C ATOM 26 CG HIS A 3 0.793 3.405 -27.501 1.00 0.00 C ATOM 27 ND1 HIS A 3 1.606 2.504 -28.167 1.00 0.00 N ATOM 28 CD2 HIS A 3 1.286 4.651 -27.803 1.00 0.00 C ATOM 29 CE1 HIS A 3 2.539 3.213 -28.830 1.00 0.00 C ATOM 30 NE2 HIS A 3 2.389 4.526 -28.642 1.00 0.00 N ATOM 0 H HIS A 3 -1.835 2.140 -24.797 1.00 0.00 H new ATOM 0 HA HIS A 3 0.682 1.125 -26.107 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.148 2.534 -27.276 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.801 3.818 -26.135 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.880 5.585 -27.444 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.314 2.773 -29.440 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.960 5.277 -29.030 1.00 0.00 H new ATOM 38 N MET A 4 1.523 1.816 -23.658 1.00 0.00 N ATOM 39 CA MET A 4 2.429 2.391 -22.623 1.00 0.00 C ATOM 40 C MET A 4 1.812 3.661 -22.029 1.00 0.00 C ATOM 41 O MET A 4 2.244 4.762 -22.306 1.00 0.00 O ATOM 42 CB MET A 4 3.723 2.721 -23.367 1.00 0.00 C ATOM 43 CG MET A 4 4.855 2.926 -22.357 1.00 0.00 C ATOM 44 SD MET A 4 6.410 2.328 -23.062 1.00 0.00 S ATOM 45 CE MET A 4 7.522 3.281 -21.998 1.00 0.00 C ATOM 0 H MET A 4 1.327 0.820 -23.558 1.00 0.00 H new ATOM 0 HA MET A 4 2.600 1.703 -21.795 1.00 0.00 H new ATOM 0 HB2 MET A 4 3.976 1.913 -24.054 1.00 0.00 H new ATOM 0 HB3 MET A 4 3.590 3.621 -23.968 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.942 3.982 -22.102 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.633 2.392 -21.433 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.556 3.062 -22.264 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.330 4.346 -22.132 1.00 0.00 H new ATOM 0 HE3 MET A 4 7.350 3.010 -20.956 1.00 0.00 H new ATOM 55 N GLU A 5 0.802 3.514 -21.216 1.00 0.00 N ATOM 56 CA GLU A 5 0.157 4.711 -20.607 1.00 0.00 C ATOM 57 C GLU A 5 0.638 4.900 -19.165 1.00 0.00 C ATOM 58 O GLU A 5 0.632 5.996 -18.640 1.00 0.00 O ATOM 59 CB GLU A 5 -1.342 4.410 -20.637 1.00 0.00 C ATOM 60 CG GLU A 5 -2.108 5.668 -21.047 1.00 0.00 C ATOM 61 CD GLU A 5 -2.027 5.843 -22.565 1.00 0.00 C ATOM 62 OE1 GLU A 5 -0.993 5.517 -23.125 1.00 0.00 O ATOM 63 OE2 GLU A 5 -3.001 6.300 -23.142 1.00 0.00 O ATOM 0 H GLU A 5 0.396 2.618 -20.947 1.00 0.00 H new ATOM 0 HA GLU A 5 0.401 5.628 -21.143 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.547 3.602 -21.339 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.675 4.072 -19.656 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.149 5.591 -20.734 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.689 6.541 -20.547 1.00 0.00 H new ATOM 70 N GLN A 6 1.050 3.843 -18.520 1.00 0.00 N ATOM 71 CA GLN A 6 1.526 3.969 -17.112 1.00 0.00 C ATOM 72 C GLN A 6 0.558 4.843 -16.310 1.00 0.00 C ATOM 73 O GLN A 6 0.893 5.931 -15.888 1.00 0.00 O ATOM 74 CB GLN A 6 2.894 4.644 -17.214 1.00 0.00 C ATOM 75 CG GLN A 6 3.997 3.590 -17.094 1.00 0.00 C ATOM 76 CD GLN A 6 5.359 4.245 -17.333 1.00 0.00 C ATOM 77 OE1 GLN A 6 5.445 5.284 -17.958 1.00 0.00 O ATOM 78 NE2 GLN A 6 6.434 3.679 -16.858 1.00 0.00 N ATOM 0 H GLN A 6 1.078 2.899 -18.906 1.00 0.00 H new ATOM 0 HA GLN A 6 1.585 3.005 -16.606 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.981 5.170 -18.165 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.002 5.390 -16.426 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.971 3.132 -16.105 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.833 2.793 -17.819 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.362 2.807 -16.333 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.347 4.108 -17.011 1.00 0.00 H new ATOM 87 N ASP A 7 -0.644 4.377 -16.101 1.00 0.00 N ATOM 88 CA ASP A 7 -1.631 5.186 -15.333 1.00 0.00 C ATOM 89 C ASP A 7 -2.303 4.328 -14.256 1.00 0.00 C ATOM 90 O ASP A 7 -3.477 4.470 -13.981 1.00 0.00 O ATOM 91 CB ASP A 7 -2.657 5.644 -16.370 1.00 0.00 C ATOM 92 CG ASP A 7 -3.267 4.423 -17.061 1.00 0.00 C ATOM 93 OD1 ASP A 7 -3.453 3.420 -16.391 1.00 0.00 O ATOM 94 OD2 ASP A 7 -3.538 4.511 -18.246 1.00 0.00 O ATOM 0 H ASP A 7 -0.984 3.473 -16.429 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.164 6.026 -14.820 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.439 6.231 -15.888 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.181 6.291 -17.106 1.00 0.00 H new ATOM 99 N LEU A 8 -1.566 3.441 -13.644 1.00 0.00 N ATOM 100 CA LEU A 8 -2.167 2.579 -12.586 1.00 0.00 C ATOM 101 C LEU A 8 -3.371 1.817 -13.144 1.00 0.00 C ATOM 102 O LEU A 8 -3.726 1.958 -14.298 1.00 0.00 O ATOM 103 CB LEU A 8 -2.608 3.548 -11.489 1.00 0.00 C ATOM 104 CG LEU A 8 -1.548 3.590 -10.388 1.00 0.00 C ATOM 105 CD1 LEU A 8 -0.592 4.756 -10.646 1.00 0.00 C ATOM 106 CD2 LEU A 8 -2.232 3.782 -9.032 1.00 0.00 C ATOM 0 H LEU A 8 -0.577 3.276 -13.830 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.465 1.833 -12.214 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.754 4.544 -11.906 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.566 3.233 -11.074 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.988 2.655 -10.385 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.164 4.787 -9.862 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.107 4.622 -11.613 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.151 5.692 -10.648 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.478 3.812 -8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.791 4.718 -9.036 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.915 2.953 -8.848 1.00 0.00 H new ATOM 118 N LYS A 9 -4.006 1.014 -12.334 1.00 0.00 N ATOM 119 CA LYS A 9 -5.191 0.248 -12.822 1.00 0.00 C ATOM 120 C LYS A 9 -6.479 0.911 -12.350 1.00 0.00 C ATOM 121 O LYS A 9 -7.438 0.252 -12.003 1.00 0.00 O ATOM 122 CB LYS A 9 -5.067 -1.139 -12.207 1.00 0.00 C ATOM 123 CG LYS A 9 -4.765 -1.022 -10.711 1.00 0.00 C ATOM 124 CD LYS A 9 -5.231 -2.293 -9.994 1.00 0.00 C ATOM 125 CE LYS A 9 -4.179 -2.716 -8.967 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.464 -3.861 -9.596 1.00 0.00 N ATOM 0 H LYS A 9 -3.757 0.855 -11.358 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.222 0.209 -13.911 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.991 -1.697 -12.357 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.274 -1.697 -12.704 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.696 -0.875 -10.555 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.270 -0.151 -10.294 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.186 -2.115 -9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.391 -3.093 -10.717 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.494 -1.898 -8.744 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.643 -3.010 -8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.726 -4.206 -8.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.140 -4.627 -9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.027 -3.550 -10.487 1.00 0.00 H new ATOM 140 N THR A 10 -6.500 2.207 -12.331 1.00 0.00 N ATOM 141 CA THR A 10 -7.717 2.934 -11.880 1.00 0.00 C ATOM 142 C THR A 10 -8.063 2.549 -10.439 1.00 0.00 C ATOM 143 O THR A 10 -8.084 1.388 -10.082 1.00 0.00 O ATOM 144 CB THR A 10 -8.845 2.521 -12.836 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.451 1.325 -12.367 1.00 0.00 O ATOM 146 CG2 THR A 10 -8.291 2.297 -14.246 1.00 0.00 C ATOM 0 H THR A 10 -5.721 2.803 -12.611 1.00 0.00 H new ATOM 0 HA THR A 10 -7.564 4.013 -11.896 1.00 0.00 H new ATOM 0 HB THR A 10 -9.587 3.318 -12.872 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.819 0.841 -11.795 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.102 2.005 -14.913 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.837 3.219 -14.609 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.540 1.508 -14.221 1.00 0.00 H new ATOM 154 N LEU A 11 -8.333 3.518 -9.609 1.00 0.00 N ATOM 155 CA LEU A 11 -8.678 3.215 -8.189 1.00 0.00 C ATOM 156 C LEU A 11 -9.060 4.505 -7.451 1.00 0.00 C ATOM 157 O LEU A 11 -8.517 5.556 -7.729 1.00 0.00 O ATOM 158 CB LEU A 11 -7.407 2.613 -7.579 1.00 0.00 C ATOM 159 CG LEU A 11 -6.175 3.360 -8.094 1.00 0.00 C ATOM 160 CD1 LEU A 11 -5.320 3.813 -6.907 1.00 0.00 C ATOM 161 CD2 LEU A 11 -5.353 2.429 -8.989 1.00 0.00 C ATOM 0 H LEU A 11 -8.330 4.509 -9.852 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.526 2.535 -8.113 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.451 2.674 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.336 1.556 -7.836 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.491 4.231 -8.668 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.442 4.345 -7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.905 4.475 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.003 2.942 -6.333 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.475 2.960 -9.357 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.037 1.558 -8.415 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.961 2.105 -9.833 1.00 0.00 H new ATOM 173 N PRO A 12 -9.982 4.386 -6.526 1.00 0.00 N ATOM 174 CA PRO A 12 -10.428 5.561 -5.742 1.00 0.00 C ATOM 175 C PRO A 12 -9.263 6.119 -4.919 1.00 0.00 C ATOM 176 O PRO A 12 -8.113 5.823 -5.176 1.00 0.00 O ATOM 177 CB PRO A 12 -11.513 4.970 -4.836 1.00 0.00 C ATOM 178 CG PRO A 12 -11.645 3.465 -5.138 1.00 0.00 C ATOM 179 CD PRO A 12 -10.621 3.086 -6.216 1.00 0.00 C ATOM 0 HA PRO A 12 -10.788 6.390 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.255 5.124 -3.788 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.464 5.474 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.474 2.882 -4.233 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.655 3.235 -5.479 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.899 2.356 -5.850 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.099 2.650 -7.093 1.00 0.00 H new ATOM 187 N THR A 13 -9.547 6.924 -3.933 1.00 0.00 N ATOM 188 CA THR A 13 -8.448 7.495 -3.103 1.00 0.00 C ATOM 189 C THR A 13 -8.783 7.389 -1.613 1.00 0.00 C ATOM 190 O THR A 13 -9.913 7.151 -1.234 1.00 0.00 O ATOM 191 CB THR A 13 -8.357 8.964 -3.520 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.614 9.591 -3.307 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.983 9.057 -4.999 1.00 0.00 C ATOM 0 H THR A 13 -10.489 7.211 -3.666 1.00 0.00 H new ATOM 0 HA THR A 13 -7.509 6.963 -3.254 1.00 0.00 H new ATOM 0 HB THR A 13 -7.593 9.464 -2.925 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.559 10.533 -3.572 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.919 10.105 -5.293 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.019 8.575 -5.162 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.744 8.558 -5.599 1.00 0.00 H new ATOM 201 N THR A 14 -7.807 7.579 -0.770 1.00 0.00 N ATOM 202 CA THR A 14 -8.053 7.507 0.699 1.00 0.00 C ATOM 203 C THR A 14 -7.355 8.678 1.389 1.00 0.00 C ATOM 204 O THR A 14 -6.434 9.263 0.855 1.00 0.00 O ATOM 205 CB THR A 14 -7.439 6.180 1.147 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.785 5.935 2.504 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.918 6.250 1.010 1.00 0.00 C ATOM 0 H THR A 14 -6.844 7.782 -1.036 1.00 0.00 H new ATOM 0 HA THR A 14 -9.113 7.562 0.948 1.00 0.00 H new ATOM 0 HB THR A 14 -7.821 5.372 0.523 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.394 5.084 2.793 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.480 5.304 1.329 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.655 6.439 -0.031 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.533 7.057 1.634 1.00 0.00 H new ATOM 215 N LYS A 15 -7.782 9.031 2.567 1.00 0.00 N ATOM 216 CA LYS A 15 -7.130 10.170 3.270 1.00 0.00 C ATOM 217 C LYS A 15 -5.881 9.690 4.011 1.00 0.00 C ATOM 218 O LYS A 15 -5.953 8.918 4.946 1.00 0.00 O ATOM 219 CB LYS A 15 -8.177 10.691 4.255 1.00 0.00 C ATOM 220 CG LYS A 15 -9.480 10.979 3.510 1.00 0.00 C ATOM 221 CD LYS A 15 -10.053 12.318 3.978 1.00 0.00 C ATOM 222 CE LYS A 15 -11.576 12.214 4.082 1.00 0.00 C ATOM 223 NZ LYS A 15 -12.095 13.333 3.247 1.00 0.00 N ATOM 0 H LYS A 15 -8.548 8.585 3.071 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.807 10.948 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.350 9.956 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.815 11.597 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.298 11.005 2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.199 10.180 3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.630 12.588 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.779 13.107 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.932 11.251 3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.908 12.306 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.135 13.328 3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.745 14.238 3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.768 13.215 2.267 1.00 0.00 H new ATOM 237 N ILE A 16 -4.739 10.152 3.595 1.00 0.00 N ATOM 238 CA ILE A 16 -3.470 9.745 4.255 1.00 0.00 C ATOM 239 C ILE A 16 -2.455 10.875 4.102 1.00 0.00 C ATOM 240 O ILE A 16 -2.791 11.951 3.659 1.00 0.00 O ATOM 241 CB ILE A 16 -3.020 8.489 3.503 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.956 7.754 4.321 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.439 8.877 2.142 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.171 6.246 4.198 1.00 0.00 C ATOM 0 H ILE A 16 -4.629 10.802 2.817 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.579 9.545 5.321 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.880 7.836 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.961 8.020 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.013 8.056 5.367 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.121 7.979 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.199 9.394 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.582 9.535 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.413 5.722 4.780 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.161 5.988 4.574 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.092 5.951 3.152 1.00 0.00 H new ATOM 256 N THR A 17 -1.224 10.661 4.458 1.00 0.00 N ATOM 257 CA THR A 17 -0.238 11.763 4.309 1.00 0.00 C ATOM 258 C THR A 17 0.931 11.340 3.424 1.00 0.00 C ATOM 259 O THR A 17 1.072 10.189 3.062 1.00 0.00 O ATOM 260 CB THR A 17 0.238 12.089 5.718 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.586 11.427 6.669 1.00 0.00 O ATOM 262 CG2 THR A 17 0.149 13.599 5.917 1.00 0.00 C ATOM 0 H THR A 17 -0.861 9.787 4.839 1.00 0.00 H new ATOM 0 HA THR A 17 -0.687 12.632 3.828 1.00 0.00 H new ATOM 0 HB THR A 17 1.266 11.754 5.854 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.275 11.638 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.486 13.854 6.922 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.781 14.100 5.184 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.884 13.923 5.788 1.00 0.00 H new ATOM 270 N CYS A 18 1.757 12.278 3.059 1.00 0.00 N ATOM 271 CA CYS A 18 2.910 11.958 2.175 1.00 0.00 C ATOM 272 C CYS A 18 4.226 12.475 2.775 1.00 0.00 C ATOM 273 O CYS A 18 4.441 13.668 2.844 1.00 0.00 O ATOM 274 CB CYS A 18 2.598 12.708 0.889 1.00 0.00 C ATOM 275 SG CYS A 18 3.902 12.403 -0.326 1.00 0.00 S ATOM 0 H CYS A 18 1.683 13.257 3.336 1.00 0.00 H new ATOM 0 HA CYS A 18 3.037 10.885 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.635 12.385 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.518 13.776 1.090 1.00 0.00 H new ATOM 280 N PRO A 19 5.080 11.562 3.174 1.00 0.00 N ATOM 281 CA PRO A 19 6.391 11.947 3.748 1.00 0.00 C ATOM 282 C PRO A 19 7.268 12.608 2.675 1.00 0.00 C ATOM 283 O PRO A 19 8.351 13.083 2.951 1.00 0.00 O ATOM 284 CB PRO A 19 6.981 10.599 4.174 1.00 0.00 C ATOM 285 CG PRO A 19 5.978 9.484 3.817 1.00 0.00 C ATOM 286 CD PRO A 19 4.784 10.113 3.088 1.00 0.00 C ATOM 0 HA PRO A 19 6.318 12.664 4.565 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.932 10.427 3.670 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.183 10.597 5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.455 8.735 3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.643 8.973 4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.716 9.774 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.838 9.863 3.569 1.00 0.00 H new ATOM 294 N LYS A 20 6.811 12.628 1.449 1.00 0.00 N ATOM 295 CA LYS A 20 7.620 13.242 0.357 1.00 0.00 C ATOM 296 C LYS A 20 7.312 14.736 0.224 1.00 0.00 C ATOM 297 O LYS A 20 8.159 15.576 0.458 1.00 0.00 O ATOM 298 CB LYS A 20 7.196 12.496 -0.909 1.00 0.00 C ATOM 299 CG LYS A 20 8.329 12.542 -1.935 1.00 0.00 C ATOM 300 CD LYS A 20 9.414 11.538 -1.541 1.00 0.00 C ATOM 301 CE LYS A 20 10.773 12.241 -1.516 1.00 0.00 C ATOM 302 NZ LYS A 20 10.915 12.853 -2.867 1.00 0.00 N ATOM 0 H LYS A 20 5.912 12.245 1.158 1.00 0.00 H new ATOM 0 HA LYS A 20 8.690 13.162 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.951 11.461 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.296 12.948 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.945 12.308 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.749 13.547 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.194 11.114 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.434 10.710 -2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.811 12.999 -0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.579 11.535 -1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.903 12.774 -3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.296 12.357 -3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.645 13.856 -2.824 1.00 0.00 H new ATOM 316 N CYS A 21 6.111 15.078 -0.161 1.00 0.00 N ATOM 317 CA CYS A 21 5.769 16.522 -0.315 1.00 0.00 C ATOM 318 C CYS A 21 4.882 16.997 0.843 1.00 0.00 C ATOM 319 O CYS A 21 4.661 18.178 1.021 1.00 0.00 O ATOM 320 CB CYS A 21 5.036 16.623 -1.658 1.00 0.00 C ATOM 321 SG CYS A 21 3.377 15.916 -1.516 1.00 0.00 S ATOM 0 H CYS A 21 5.357 14.425 -0.374 1.00 0.00 H new ATOM 0 HA CYS A 21 6.655 17.157 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.970 17.666 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.599 16.097 -2.429 1.00 0.00 H new ATOM 326 N GLY A 22 4.391 16.092 1.647 1.00 0.00 N ATOM 327 CA GLY A 22 3.543 16.503 2.804 1.00 0.00 C ATOM 328 C GLY A 22 2.068 16.571 2.396 1.00 0.00 C ATOM 329 O GLY A 22 1.249 17.131 3.098 1.00 0.00 O ATOM 0 H GLY A 22 4.540 15.087 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.667 15.794 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.869 17.476 3.173 1.00 0.00 H new ATOM 333 N ASN A 23 1.718 16.005 1.276 1.00 0.00 N ATOM 334 CA ASN A 23 0.290 16.041 0.841 1.00 0.00 C ATOM 335 C ASN A 23 -0.602 15.449 1.936 1.00 0.00 C ATOM 336 O ASN A 23 -0.124 14.951 2.935 1.00 0.00 O ATOM 337 CB ASN A 23 0.234 15.179 -0.421 1.00 0.00 C ATOM 338 CG ASN A 23 -1.180 15.214 -1.004 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.847 16.228 -0.952 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.669 14.140 -1.561 1.00 0.00 N ATOM 0 H ASN A 23 2.354 15.520 0.643 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.061 17.056 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.950 15.546 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.516 14.153 -0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.611 14.152 -1.952 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.109 13.288 -1.605 1.00 0.00 H new ATOM 347 N ASP A 24 -1.892 15.502 1.760 1.00 0.00 N ATOM 348 CA ASP A 24 -2.804 14.940 2.798 1.00 0.00 C ATOM 349 C ASP A 24 -3.680 13.836 2.202 1.00 0.00 C ATOM 350 O ASP A 24 -4.641 13.399 2.807 1.00 0.00 O ATOM 351 CB ASP A 24 -3.661 16.119 3.252 1.00 0.00 C ATOM 352 CG ASP A 24 -3.422 16.378 4.741 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.343 15.414 5.485 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.323 17.536 5.113 1.00 0.00 O ATOM 0 H ASP A 24 -2.354 15.908 0.947 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.255 14.491 3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.412 17.008 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.715 15.907 3.073 1.00 0.00 H new ATOM 359 N THR A 25 -3.355 13.364 1.029 1.00 0.00 N ATOM 360 CA THR A 25 -4.181 12.280 0.424 1.00 0.00 C ATOM 361 C THR A 25 -3.354 11.440 -0.548 1.00 0.00 C ATOM 362 O THR A 25 -2.289 11.831 -0.983 1.00 0.00 O ATOM 363 CB THR A 25 -5.302 12.991 -0.329 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.857 14.008 0.493 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.387 11.979 -0.703 1.00 0.00 C ATOM 0 H THR A 25 -2.563 13.678 0.469 1.00 0.00 H new ATOM 0 HA THR A 25 -4.562 11.602 1.188 1.00 0.00 H new ATOM 0 HB THR A 25 -4.901 13.442 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.576 14.465 0.008 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.188 12.486 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.958 11.204 -1.338 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.789 11.525 0.203 1.00 0.00 H new ATOM 373 N ALA A 26 -3.848 10.284 -0.890 1.00 0.00 N ATOM 374 CA ALA A 26 -3.109 9.396 -1.838 1.00 0.00 C ATOM 375 C ALA A 26 -4.047 8.334 -2.422 1.00 0.00 C ATOM 376 O ALA A 26 -5.012 7.939 -1.799 1.00 0.00 O ATOM 377 CB ALA A 26 -2.028 8.733 -0.983 1.00 0.00 C ATOM 0 H ALA A 26 -4.736 9.911 -0.554 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.694 9.948 -2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.435 8.061 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.380 9.499 -0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.497 8.166 -0.179 1.00 0.00 H new ATOM 383 N TYR A 27 -3.753 7.834 -3.596 1.00 0.00 N ATOM 384 CA TYR A 27 -4.614 6.764 -4.175 1.00 0.00 C ATOM 385 C TYR A 27 -4.233 5.452 -3.496 1.00 0.00 C ATOM 386 O TYR A 27 -3.113 5.289 -3.056 1.00 0.00 O ATOM 387 CB TYR A 27 -4.279 6.721 -5.667 1.00 0.00 C ATOM 388 CG TYR A 27 -4.238 8.123 -6.225 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.423 8.764 -6.603 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.012 8.780 -6.368 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.379 10.063 -7.125 1.00 0.00 C ATOM 392 CE2 TYR A 27 -2.967 10.076 -6.889 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.151 10.719 -7.269 1.00 0.00 C ATOM 394 OH TYR A 27 -4.107 11.998 -7.784 1.00 0.00 O ATOM 0 H TYR A 27 -2.961 8.119 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.680 6.937 -4.031 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.317 6.232 -5.819 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.025 6.130 -6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.371 8.258 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.098 8.285 -6.075 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.293 10.559 -7.417 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.019 10.581 -6.998 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.936 12.470 -7.559 1.00 0.00 H new ATOM 404 N TRP A 28 -5.136 4.525 -3.364 1.00 0.00 N ATOM 405 CA TRP A 28 -4.752 3.270 -2.663 1.00 0.00 C ATOM 406 C TRP A 28 -5.326 2.021 -3.324 1.00 0.00 C ATOM 407 O TRP A 28 -6.408 2.018 -3.875 1.00 0.00 O ATOM 408 CB TRP A 28 -5.343 3.406 -1.266 1.00 0.00 C ATOM 409 CG TRP A 28 -6.834 3.339 -1.360 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.650 4.397 -1.572 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.695 2.169 -1.263 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.960 3.950 -1.605 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.038 2.584 -1.419 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.442 0.802 -1.054 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.094 1.673 -1.370 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.502 -0.118 -1.004 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.825 0.317 -1.162 1.00 0.00 C ATOM 0 H TRP A 28 -6.098 4.576 -3.700 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.669 3.149 -2.677 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.970 2.611 -0.620 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.036 4.351 -0.818 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.332 5.422 -1.695 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.768 4.555 -1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.426 0.457 -0.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.112 2.013 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.297 -1.166 -0.843 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.636 -0.395 -1.123 1.00 0.00 H new ATOM 428 N TRP A 29 -4.601 0.950 -3.212 1.00 0.00 N ATOM 429 CA TRP A 29 -5.058 -0.352 -3.758 1.00 0.00 C ATOM 430 C TRP A 29 -4.311 -1.460 -3.015 1.00 0.00 C ATOM 431 O TRP A 29 -3.400 -1.193 -2.258 1.00 0.00 O ATOM 432 CB TRP A 29 -4.702 -0.340 -5.243 1.00 0.00 C ATOM 433 CG TRP A 29 -3.228 -0.194 -5.409 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.371 -1.209 -5.661 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.426 1.017 -5.343 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.090 -0.694 -5.762 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.072 0.675 -5.572 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.740 2.366 -5.111 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.066 1.640 -5.570 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.730 3.340 -5.107 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.397 2.979 -5.336 1.00 0.00 C ATOM 0 H TRP A 29 -3.690 0.921 -2.754 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.128 -0.519 -3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.040 -1.263 -5.715 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.216 0.481 -5.743 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.641 -2.249 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.261 -1.256 -5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.765 2.656 -4.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.961 1.356 -5.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.983 4.374 -4.926 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.375 3.734 -5.332 1.00 0.00 H new ATOM 452 N GLU A 30 -4.681 -2.689 -3.201 1.00 0.00 N ATOM 453 CA GLU A 30 -3.971 -3.776 -2.472 1.00 0.00 C ATOM 454 C GLU A 30 -3.242 -4.690 -3.459 1.00 0.00 C ATOM 455 O GLU A 30 -3.600 -4.780 -4.616 1.00 0.00 O ATOM 456 CB GLU A 30 -5.070 -4.545 -1.737 1.00 0.00 C ATOM 457 CG GLU A 30 -5.957 -5.268 -2.752 1.00 0.00 C ATOM 458 CD GLU A 30 -7.046 -6.047 -2.011 1.00 0.00 C ATOM 459 OE1 GLU A 30 -8.038 -5.438 -1.644 1.00 0.00 O ATOM 460 OE2 GLU A 30 -6.869 -7.239 -1.823 1.00 0.00 O ATOM 0 H GLU A 30 -5.435 -2.990 -3.818 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.218 -3.388 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.626 -5.265 -1.049 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.670 -3.859 -1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.409 -4.548 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.357 -5.947 -3.358 1.00 0.00 H new ATOM 467 N MET A 31 -2.222 -5.370 -3.012 1.00 0.00 N ATOM 468 CA MET A 31 -1.475 -6.277 -3.928 1.00 0.00 C ATOM 469 C MET A 31 -1.816 -7.735 -3.616 1.00 0.00 C ATOM 470 O MET A 31 -2.089 -8.089 -2.486 1.00 0.00 O ATOM 471 CB MET A 31 0.003 -5.999 -3.643 1.00 0.00 C ATOM 472 CG MET A 31 0.487 -4.856 -4.535 1.00 0.00 C ATOM 473 SD MET A 31 1.743 -5.477 -5.681 1.00 0.00 S ATOM 474 CE MET A 31 2.915 -4.112 -5.495 1.00 0.00 C ATOM 0 H MET A 31 -1.874 -5.337 -2.054 1.00 0.00 H new ATOM 0 HA MET A 31 -1.726 -6.107 -4.975 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.139 -5.738 -2.593 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.595 -6.895 -3.828 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.351 -4.434 -5.090 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.901 -4.054 -3.924 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.483 -3.992 -6.417 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.371 -3.192 -5.282 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.598 -4.328 -4.674 1.00 0.00 H new ATOM 484 N GLN A 32 -1.806 -8.585 -4.605 1.00 0.00 N ATOM 485 CA GLN A 32 -2.133 -10.018 -4.355 1.00 0.00 C ATOM 486 C GLN A 32 -0.847 -10.838 -4.229 1.00 0.00 C ATOM 487 O GLN A 32 0.048 -10.740 -5.045 1.00 0.00 O ATOM 488 CB GLN A 32 -2.938 -10.464 -5.575 1.00 0.00 C ATOM 489 CG GLN A 32 -4.413 -10.597 -5.191 1.00 0.00 C ATOM 490 CD GLN A 32 -4.820 -12.071 -5.222 1.00 0.00 C ATOM 491 OE1 GLN A 32 -4.385 -12.815 -6.078 1.00 0.00 O ATOM 492 NE2 GLN A 32 -5.643 -12.528 -4.318 1.00 0.00 N ATOM 0 H GLN A 32 -1.586 -8.351 -5.573 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.691 -10.158 -3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.825 -9.741 -6.383 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.560 -11.417 -5.945 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.579 -10.184 -4.196 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.032 -10.024 -5.881 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.009 -11.904 -3.599 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.921 -13.509 -4.331 1.00 0.00 H new ATOM 501 N THR A 33 -0.749 -11.645 -3.209 1.00 0.00 N ATOM 502 CA THR A 33 0.476 -12.472 -3.026 1.00 0.00 C ATOM 503 C THR A 33 0.089 -13.926 -2.749 1.00 0.00 C ATOM 504 O THR A 33 -1.061 -14.302 -2.857 1.00 0.00 O ATOM 505 CB THR A 33 1.188 -11.863 -1.817 1.00 0.00 C ATOM 506 OG1 THR A 33 0.469 -12.185 -0.634 1.00 0.00 O ATOM 507 CG2 THR A 33 1.256 -10.343 -1.977 1.00 0.00 C ATOM 0 H THR A 33 -1.466 -11.767 -2.493 1.00 0.00 H new ATOM 0 HA THR A 33 1.112 -12.475 -3.911 1.00 0.00 H new ATOM 0 HB THR A 33 2.199 -12.265 -1.749 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.808 -11.646 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.763 -9.909 -1.116 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.807 -10.097 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.246 -9.939 -2.045 1.00 0.00 H new ATOM 515 N ARG A 34 1.037 -14.748 -2.396 1.00 0.00 N ATOM 516 CA ARG A 34 0.713 -16.176 -2.118 1.00 0.00 C ATOM 517 C ARG A 34 1.223 -16.580 -0.731 1.00 0.00 C ATOM 518 O ARG A 34 0.558 -16.376 0.266 1.00 0.00 O ATOM 519 CB ARG A 34 1.431 -16.962 -3.214 1.00 0.00 C ATOM 520 CG ARG A 34 0.481 -17.184 -4.392 1.00 0.00 C ATOM 521 CD ARG A 34 -0.216 -18.538 -4.241 1.00 0.00 C ATOM 522 NE ARG A 34 0.891 -19.535 -4.209 1.00 0.00 N ATOM 523 CZ ARG A 34 0.618 -20.811 -4.191 1.00 0.00 C ATOM 524 NH1 ARG A 34 0.334 -21.434 -5.302 1.00 0.00 N ATOM 525 NH2 ARG A 34 0.633 -21.464 -3.062 1.00 0.00 N ATOM 0 H ARG A 34 2.019 -14.495 -2.288 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.360 -16.365 -2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.316 -16.419 -3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.773 -17.921 -2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.259 -16.385 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.035 -17.151 -5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.810 -18.577 -3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.895 -18.728 -5.072 1.00 0.00 H new ATOM 0 HE ARG A 34 1.861 -19.220 -4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.325 -20.924 -6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.121 -22.431 -5.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.858 -20.977 -2.194 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.420 -22.461 -3.047 1.00 0.00 H new ATOM 539 N ALA A 35 2.395 -17.151 -0.655 1.00 0.00 N ATOM 540 CA ALA A 35 2.935 -17.565 0.671 1.00 0.00 C ATOM 541 C ALA A 35 1.865 -18.327 1.458 1.00 0.00 C ATOM 542 O ALA A 35 0.785 -18.583 0.966 1.00 0.00 O ATOM 543 CB ALA A 35 3.297 -16.260 1.379 1.00 0.00 C ATOM 0 H ALA A 35 3.000 -17.348 -1.452 1.00 0.00 H new ATOM 0 HA ALA A 35 3.796 -18.227 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.703 -16.482 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.042 -15.722 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.404 -15.643 1.484 1.00 0.00 H new ATOM 549 N GLY A 36 2.157 -18.693 2.676 1.00 0.00 N ATOM 550 CA GLY A 36 1.153 -19.438 3.487 1.00 0.00 C ATOM 551 C GLY A 36 -0.030 -18.521 3.803 1.00 0.00 C ATOM 552 O GLY A 36 -0.260 -18.159 4.939 1.00 0.00 O ATOM 0 H GLY A 36 3.045 -18.509 3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.810 -20.317 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.608 -19.794 4.411 1.00 0.00 H new ATOM 556 N ASP A 37 -0.783 -18.145 2.806 1.00 0.00 N ATOM 557 CA ASP A 37 -1.952 -17.253 3.055 1.00 0.00 C ATOM 558 C ASP A 37 -1.493 -15.975 3.764 1.00 0.00 C ATOM 559 O ASP A 37 -2.167 -15.460 4.635 1.00 0.00 O ATOM 560 CB ASP A 37 -2.880 -18.064 3.959 1.00 0.00 C ATOM 561 CG ASP A 37 -4.336 -17.740 3.619 1.00 0.00 C ATOM 562 OD1 ASP A 37 -4.769 -18.111 2.540 1.00 0.00 O ATOM 563 OD2 ASP A 37 -4.995 -17.127 4.444 1.00 0.00 O ATOM 0 H ASP A 37 -0.641 -18.415 1.833 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.447 -16.947 2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.693 -19.130 3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.680 -17.832 5.005 1.00 0.00 H new ATOM 568 N GLU A 38 -0.351 -15.463 3.400 1.00 0.00 N ATOM 569 CA GLU A 38 0.157 -14.223 4.054 1.00 0.00 C ATOM 570 C GLU A 38 -0.747 -13.030 3.723 1.00 0.00 C ATOM 571 O GLU A 38 -1.368 -12.996 2.679 1.00 0.00 O ATOM 572 CB GLU A 38 1.550 -14.009 3.468 1.00 0.00 C ATOM 573 CG GLU A 38 1.427 -13.580 2.005 1.00 0.00 C ATOM 574 CD GLU A 38 2.816 -13.269 1.444 1.00 0.00 C ATOM 575 OE1 GLU A 38 3.783 -13.758 2.005 1.00 0.00 O ATOM 576 OE2 GLU A 38 2.889 -12.548 0.463 1.00 0.00 O ATOM 0 H GLU A 38 0.255 -15.850 2.676 1.00 0.00 H new ATOM 0 HA GLU A 38 0.176 -14.314 5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.083 -13.248 4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.132 -14.928 3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.957 -14.372 1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.786 -12.702 1.925 1.00 0.00 H new ATOM 583 N PRO A 39 -0.786 -12.079 4.625 1.00 0.00 N ATOM 584 CA PRO A 39 -1.615 -10.868 4.422 1.00 0.00 C ATOM 585 C PRO A 39 -1.124 -10.089 3.199 1.00 0.00 C ATOM 586 O PRO A 39 -0.031 -10.302 2.714 1.00 0.00 O ATOM 587 CB PRO A 39 -1.376 -10.075 5.710 1.00 0.00 C ATOM 588 CG PRO A 39 -0.406 -10.868 6.608 1.00 0.00 C ATOM 589 CD PRO A 39 -0.012 -12.162 5.885 1.00 0.00 C ATOM 0 HA PRO A 39 -2.668 -11.081 4.240 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -0.960 -9.095 5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.319 -9.906 6.230 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.480 -10.272 6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.878 -11.098 7.563 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.061 -12.211 5.699 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.276 -13.046 6.465 1.00 0.00 H new ATOM 597 N SER A 40 -1.922 -9.188 2.698 1.00 0.00 N ATOM 598 CA SER A 40 -1.498 -8.398 1.509 1.00 0.00 C ATOM 599 C SER A 40 -1.118 -6.975 1.931 1.00 0.00 C ATOM 600 O SER A 40 -1.542 -6.487 2.960 1.00 0.00 O ATOM 601 CB SER A 40 -2.719 -8.389 0.589 1.00 0.00 C ATOM 602 OG SER A 40 -3.089 -7.047 0.301 1.00 0.00 O ATOM 0 H SER A 40 -2.849 -8.965 3.060 1.00 0.00 H new ATOM 0 HA SER A 40 -0.623 -8.821 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.494 -8.921 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.549 -8.912 1.064 1.00 0.00 H new ATOM 0 HG SER A 40 -2.939 -6.863 -0.650 1.00 0.00 H new ATOM 608 N THR A 41 -0.318 -6.308 1.144 1.00 0.00 N ATOM 609 CA THR A 41 0.093 -4.919 1.501 1.00 0.00 C ATOM 610 C THR A 41 -0.601 -3.905 0.586 1.00 0.00 C ATOM 611 O THR A 41 -0.747 -4.125 -0.600 1.00 0.00 O ATOM 612 CB THR A 41 1.608 -4.889 1.287 1.00 0.00 C ATOM 613 OG1 THR A 41 2.220 -5.876 2.104 1.00 0.00 O ATOM 614 CG2 THR A 41 2.150 -3.508 1.658 1.00 0.00 C ATOM 0 H THR A 41 0.069 -6.664 0.270 1.00 0.00 H new ATOM 0 HA THR A 41 -0.181 -4.658 2.523 1.00 0.00 H new ATOM 0 HB THR A 41 1.832 -5.095 0.240 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.190 -5.859 1.966 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.229 -3.488 1.505 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.680 -2.752 1.029 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.928 -3.299 2.704 1.00 0.00 H new ATOM 622 N ILE A 42 -1.027 -2.797 1.128 1.00 0.00 N ATOM 623 CA ILE A 42 -1.711 -1.769 0.291 1.00 0.00 C ATOM 624 C ILE A 42 -0.743 -0.628 -0.038 1.00 0.00 C ATOM 625 O ILE A 42 -0.081 -0.094 0.828 1.00 0.00 O ATOM 626 CB ILE A 42 -2.875 -1.268 1.156 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.063 -2.221 1.007 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.299 0.140 0.717 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.625 -3.643 1.366 1.00 0.00 C ATOM 0 H ILE A 42 -0.931 -2.558 2.115 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.058 -2.169 -0.662 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.552 -1.233 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.879 -1.906 1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.440 -2.192 -0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.126 0.482 1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.457 0.824 0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.616 0.116 -0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.471 -4.322 1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.823 -3.956 0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.269 -3.665 2.396 1.00 0.00 H new ATOM 641 N PHE A 43 -0.664 -0.242 -1.279 1.00 0.00 N ATOM 642 CA PHE A 43 0.249 0.874 -1.650 1.00 0.00 C ATOM 643 C PHE A 43 -0.546 2.179 -1.713 1.00 0.00 C ATOM 644 O PHE A 43 -1.653 2.219 -2.217 1.00 0.00 O ATOM 645 CB PHE A 43 0.807 0.505 -3.023 1.00 0.00 C ATOM 646 CG PHE A 43 1.918 -0.505 -2.860 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.644 -1.765 -2.315 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.222 -0.181 -3.254 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.673 -2.702 -2.165 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.251 -1.118 -3.104 1.00 0.00 C ATOM 651 CZ PHE A 43 3.977 -2.378 -2.560 1.00 0.00 C ATOM 0 H PHE A 43 -1.191 -0.649 -2.052 1.00 0.00 H new ATOM 0 HA PHE A 43 1.052 1.018 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.016 0.094 -3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.182 1.396 -3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.638 -2.014 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.434 0.791 -3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.461 -3.674 -1.745 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.257 -0.869 -3.408 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.771 -3.101 -2.445 1.00 0.00 H new ATOM 661 N TYR A 44 0.000 3.239 -1.186 1.00 0.00 N ATOM 662 CA TYR A 44 -0.730 4.539 -1.195 1.00 0.00 C ATOM 663 C TYR A 44 -0.004 5.574 -2.051 1.00 0.00 C ATOM 664 O TYR A 44 1.018 6.092 -1.655 1.00 0.00 O ATOM 665 CB TYR A 44 -0.700 5.006 0.252 1.00 0.00 C ATOM 666 CG TYR A 44 -1.649 4.203 1.099 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.931 3.892 0.635 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.245 3.794 2.372 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.808 3.167 1.452 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.120 3.076 3.189 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.403 2.761 2.730 1.00 0.00 C ATOM 672 OH TYR A 44 -4.270 2.051 3.534 1.00 0.00 O ATOM 0 H TYR A 44 0.921 3.262 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.735 4.424 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.312 4.914 0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.967 6.062 0.302 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.244 4.209 -0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.253 4.034 2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.798 2.921 1.096 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.807 2.764 4.174 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.832 1.847 4.387 1.00 0.00 H new ATOM 682 N LYS A 45 -0.528 5.908 -3.195 1.00 0.00 N ATOM 683 CA LYS A 45 0.141 6.940 -4.040 1.00 0.00 C ATOM 684 C LYS A 45 -0.415 8.333 -3.731 1.00 0.00 C ATOM 685 O LYS A 45 -1.525 8.668 -4.094 1.00 0.00 O ATOM 686 CB LYS A 45 -0.151 6.549 -5.491 1.00 0.00 C ATOM 687 CG LYS A 45 1.144 6.139 -6.190 1.00 0.00 C ATOM 688 CD LYS A 45 1.014 6.399 -7.691 1.00 0.00 C ATOM 689 CE LYS A 45 2.354 6.890 -8.244 1.00 0.00 C ATOM 690 NZ LYS A 45 2.088 8.272 -8.734 1.00 0.00 N ATOM 0 H LYS A 45 -1.386 5.515 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 45 1.213 6.980 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.865 5.726 -5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.609 7.386 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.984 6.702 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.350 5.084 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.710 5.486 -8.204 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.238 7.142 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.124 6.887 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.707 6.247 -9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.990 8.753 -8.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.529 8.228 -9.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.558 8.800 -8.012 1.00 0.00 H new ATOM 704 N CYS A 46 0.358 9.150 -3.065 1.00 0.00 N ATOM 705 CA CYS A 46 -0.103 10.526 -2.727 1.00 0.00 C ATOM 706 C CYS A 46 -0.671 11.209 -3.976 1.00 0.00 C ATOM 707 O CYS A 46 -0.154 11.069 -5.066 1.00 0.00 O ATOM 708 CB CYS A 46 1.165 11.228 -2.210 1.00 0.00 C ATOM 709 SG CYS A 46 1.162 13.000 -2.609 1.00 0.00 S ATOM 0 H CYS A 46 1.297 8.920 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.903 10.549 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.238 11.098 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.045 10.758 -2.648 1.00 0.00 H new ATOM 715 N THR A 47 -1.738 11.941 -3.817 1.00 0.00 N ATOM 716 CA THR A 47 -2.356 12.634 -4.985 1.00 0.00 C ATOM 717 C THR A 47 -1.762 14.034 -5.149 1.00 0.00 C ATOM 718 O THR A 47 -2.475 15.010 -5.272 1.00 0.00 O ATOM 719 CB THR A 47 -3.844 12.723 -4.647 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.040 13.708 -3.642 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.337 11.367 -4.138 1.00 0.00 C ATOM 0 H THR A 47 -2.211 12.091 -2.926 1.00 0.00 H new ATOM 0 HA THR A 47 -2.178 12.103 -5.920 1.00 0.00 H new ATOM 0 HB THR A 47 -4.404 12.997 -5.541 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.829 14.593 -4.006 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.398 11.433 -3.898 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.186 10.612 -4.909 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.779 11.089 -3.244 1.00 0.00 H new ATOM 729 N LYS A 48 -0.461 14.144 -5.154 1.00 0.00 N ATOM 730 CA LYS A 48 0.169 15.486 -5.314 1.00 0.00 C ATOM 731 C LYS A 48 1.512 15.363 -6.038 1.00 0.00 C ATOM 732 O LYS A 48 1.645 15.740 -7.185 1.00 0.00 O ATOM 733 CB LYS A 48 0.366 16.002 -3.888 1.00 0.00 C ATOM 734 CG LYS A 48 0.724 17.488 -3.930 1.00 0.00 C ATOM 735 CD LYS A 48 -0.362 18.293 -3.215 1.00 0.00 C ATOM 736 CE LYS A 48 0.224 18.942 -1.958 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.957 19.385 -1.167 1.00 0.00 N ATOM 0 H LYS A 48 0.191 13.366 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.445 16.162 -5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.544 15.852 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.157 15.440 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.689 17.654 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.818 17.822 -4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.759 19.059 -3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.194 17.642 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.833 18.234 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.867 19.784 -2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.635 19.870 -0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.532 20.037 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.530 18.557 -0.905 1.00 0.00 H new ATOM 751 N CYS A 49 2.511 14.839 -5.380 1.00 0.00 N ATOM 752 CA CYS A 49 3.843 14.696 -6.037 1.00 0.00 C ATOM 753 C CYS A 49 3.934 13.345 -6.749 1.00 0.00 C ATOM 754 O CYS A 49 4.791 13.128 -7.583 1.00 0.00 O ATOM 755 CB CYS A 49 4.860 14.771 -4.898 1.00 0.00 C ATOM 756 SG CYS A 49 4.731 13.284 -3.877 1.00 0.00 S ATOM 0 H CYS A 49 2.463 14.504 -4.418 1.00 0.00 H new ATOM 0 HA CYS A 49 4.018 15.466 -6.788 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.868 14.862 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.678 15.658 -4.292 1.00 0.00 H new ATOM 762 N GLY A 50 3.054 12.439 -6.428 1.00 0.00 N ATOM 763 CA GLY A 50 3.084 11.106 -7.089 1.00 0.00 C ATOM 764 C GLY A 50 4.039 10.175 -6.338 1.00 0.00 C ATOM 765 O GLY A 50 4.918 9.573 -6.921 1.00 0.00 O ATOM 0 H GLY A 50 2.315 12.564 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.082 10.676 -7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.404 11.211 -8.125 1.00 0.00 H new ATOM 769 N HIS A 51 3.867 10.036 -5.050 1.00 0.00 N ATOM 770 CA HIS A 51 4.759 9.129 -4.279 1.00 0.00 C ATOM 771 C HIS A 51 3.922 7.997 -3.696 1.00 0.00 C ATOM 772 O HIS A 51 2.778 8.191 -3.343 1.00 0.00 O ATOM 773 CB HIS A 51 5.349 9.992 -3.163 1.00 0.00 C ATOM 774 CG HIS A 51 6.229 9.141 -2.288 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.238 8.347 -2.808 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.260 8.946 -0.928 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.829 7.715 -1.777 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.271 8.044 -0.610 1.00 0.00 N ATOM 0 H HIS A 51 3.149 10.511 -4.502 1.00 0.00 H new ATOM 0 HA HIS A 51 5.545 8.685 -4.891 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.925 10.813 -3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.550 10.437 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.601 9.420 -0.215 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.654 7.026 -1.881 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.530 7.706 0.317 1.00 0.00 H new ATOM 786 N THR A 52 4.459 6.815 -3.592 1.00 0.00 N ATOM 787 CA THR A 52 3.637 5.715 -3.030 1.00 0.00 C ATOM 788 C THR A 52 4.455 4.819 -2.096 1.00 0.00 C ATOM 789 O THR A 52 5.590 4.477 -2.368 1.00 0.00 O ATOM 790 CB THR A 52 3.096 4.944 -4.246 1.00 0.00 C ATOM 791 OG1 THR A 52 1.719 4.670 -4.035 1.00 0.00 O ATOM 792 CG2 THR A 52 3.844 3.622 -4.450 1.00 0.00 C ATOM 0 H THR A 52 5.410 6.568 -3.865 1.00 0.00 H new ATOM 0 HA THR A 52 2.824 6.096 -2.412 1.00 0.00 H new ATOM 0 HB THR A 52 3.240 5.556 -5.136 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.614 3.750 -3.713 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.436 3.103 -5.317 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.903 3.824 -4.613 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.726 2.997 -3.565 1.00 0.00 H new ATOM 800 N TRP A 53 3.862 4.425 -1.006 1.00 0.00 N ATOM 801 CA TRP A 53 4.563 3.533 -0.043 1.00 0.00 C ATOM 802 C TRP A 53 3.689 2.299 0.210 1.00 0.00 C ATOM 803 O TRP A 53 2.958 1.871 -0.662 1.00 0.00 O ATOM 804 CB TRP A 53 4.745 4.377 1.226 1.00 0.00 C ATOM 805 CG TRP A 53 3.461 5.061 1.569 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.631 4.690 2.569 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.848 6.227 0.939 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.545 5.545 2.591 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.633 6.509 1.605 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.220 7.056 -0.135 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.817 7.572 1.220 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.398 8.129 -0.524 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.199 8.382 0.155 1.00 0.00 C ATOM 0 H TRP A 53 2.913 4.685 -0.738 1.00 0.00 H new ATOM 0 HA TRP A 53 5.527 3.173 -0.403 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.062 3.742 2.054 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.531 5.116 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.790 3.860 3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.773 5.473 3.254 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.142 6.867 -0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.106 7.766 1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.692 8.760 -1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.571 9.206 -0.148 1.00 0.00 H new ATOM 824 N ARG A 54 3.744 1.714 1.374 1.00 0.00 N ATOM 825 CA ARG A 54 2.899 0.510 1.623 1.00 0.00 C ATOM 826 C ARG A 54 2.152 0.631 2.953 1.00 0.00 C ATOM 827 O ARG A 54 2.527 1.391 3.824 1.00 0.00 O ATOM 828 CB ARG A 54 3.880 -0.663 1.659 1.00 0.00 C ATOM 829 CG ARG A 54 4.250 -1.061 0.228 1.00 0.00 C ATOM 830 CD ARG A 54 5.707 -0.686 -0.047 1.00 0.00 C ATOM 831 NE ARG A 54 6.507 -1.805 0.527 1.00 0.00 N ATOM 832 CZ ARG A 54 6.513 -2.971 -0.060 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.059 -3.107 -1.237 1.00 0.00 N ATOM 834 NH2 ARG A 54 5.972 -4.001 0.532 1.00 0.00 N ATOM 0 H ARG A 54 4.329 2.011 2.155 1.00 0.00 H new ATOM 0 HA ARG A 54 2.137 0.384 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.776 -0.385 2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.432 -1.510 2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.107 -2.133 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.594 -0.557 -0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.892 -0.576 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.965 0.264 0.420 1.00 0.00 H new ATOM 0 HE ARG A 54 7.050 -1.660 1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.482 -2.302 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.063 -4.018 -1.695 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.545 -3.894 1.452 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.976 -4.913 0.074 1.00 0.00 H new ATOM 848 N SER A 55 1.091 -0.115 3.107 1.00 0.00 N ATOM 849 CA SER A 55 0.304 -0.054 4.369 1.00 0.00 C ATOM 850 C SER A 55 0.488 -1.345 5.172 1.00 0.00 C ATOM 851 O SER A 55 -0.460 -2.053 5.449 1.00 0.00 O ATOM 852 CB SER A 55 -1.143 0.081 3.908 1.00 0.00 C ATOM 853 OG SER A 55 -1.177 0.775 2.669 1.00 0.00 O ATOM 0 H SER A 55 0.735 -0.767 2.408 1.00 0.00 H new ATOM 0 HA SER A 55 0.614 0.767 5.015 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.596 -0.905 3.799 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.726 0.619 4.655 1.00 0.00 H new ATOM 0 HG SER A 55 -1.807 1.523 2.730 1.00 0.00 H new ATOM 859 N TYR A 56 1.696 -1.659 5.548 1.00 0.00 N ATOM 860 CA TYR A 56 1.929 -2.906 6.331 1.00 0.00 C ATOM 861 C TYR A 56 1.201 -2.826 7.678 1.00 0.00 C ATOM 862 O TYR A 56 1.351 -1.875 8.420 1.00 0.00 O ATOM 863 CB TYR A 56 3.448 -2.975 6.525 1.00 0.00 C ATOM 864 CG TYR A 56 3.870 -2.058 7.650 1.00 0.00 C ATOM 865 CD1 TYR A 56 3.831 -2.512 8.973 1.00 0.00 C ATOM 866 CD2 TYR A 56 4.300 -0.756 7.368 1.00 0.00 C ATOM 867 CE1 TYR A 56 4.222 -1.664 10.015 1.00 0.00 C ATOM 868 CE2 TYR A 56 4.691 0.093 8.411 1.00 0.00 C ATOM 869 CZ TYR A 56 4.653 -0.362 9.735 1.00 0.00 C ATOM 870 OH TYR A 56 5.038 0.473 10.764 1.00 0.00 O ATOM 0 H TYR A 56 2.531 -1.108 5.348 1.00 0.00 H new ATOM 0 HA TYR A 56 1.550 -3.794 5.826 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.748 -3.999 6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.954 -2.689 5.603 1.00 0.00 H new ATOM 0 HD1 TYR A 56 3.499 -3.517 9.190 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.330 -0.406 6.347 1.00 0.00 H new ATOM 0 HE1 TYR A 56 4.191 -2.014 11.036 1.00 0.00 H new ATOM 0 HE2 TYR A 56 5.022 1.098 8.194 1.00 0.00 H new ATOM 0 HH TYR A 56 5.310 1.340 10.397 1.00 0.00 H new ATOM 880 N GLU A 57 0.410 -3.813 7.997 1.00 0.00 N ATOM 881 CA GLU A 57 -0.328 -3.788 9.292 1.00 0.00 C ATOM 882 C GLU A 57 -0.644 -5.214 9.751 1.00 0.00 C ATOM 883 O GLU A 57 -1.519 -5.365 10.587 1.00 0.00 O ATOM 884 CB GLU A 57 -1.616 -3.021 8.991 1.00 0.00 C ATOM 885 CG GLU A 57 -2.246 -3.567 7.708 1.00 0.00 C ATOM 886 CD GLU A 57 -3.476 -2.732 7.344 1.00 0.00 C ATOM 887 OE1 GLU A 57 -3.375 -1.516 7.385 1.00 0.00 O ATOM 888 OE2 GLU A 57 -4.495 -3.322 7.027 1.00 0.00 O ATOM 889 OXT GLU A 57 -0.006 -6.130 9.258 1.00 0.00 O ATOM 0 H GLU A 57 0.243 -4.636 7.418 1.00 0.00 H new ATOM 0 HA GLU A 57 0.249 -3.322 10.091 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.314 -3.120 9.822 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.402 -1.958 8.880 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.521 -3.539 6.894 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.530 -4.610 7.846 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.304 13.695 -2.124 1.00 0.00 ZN