USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 442 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HE2:sc= -0.699! C(o=0.35!,f=-8.1!) USER MOD Set 1.2: A 62 TYR OH : rot 180:sc= 1.05 USER MOD Set 1.3: A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.241 X(o=-0.24,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.0768 X(o=0.077,f=0) USER MOD Single : A 25 CYS SG : rot -56:sc= -0.151 USER MOD Single : A 26 ASN : amide:sc= -0.357 X(o=-0.36,f=-0.0077) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -167:sc=-0.000171 (180deg=-0.147) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 36 HIS : no HE2:sc= -0.8 X(o=-0.8,f=-1.2) USER MOD Single : A 38 MET CE :methyl -172:sc= -0.324 (180deg=-0.447) USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 0.772 (180deg=0.757) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -140:sc= 1.57 USER MOD Single : A 54 SER OG : rot 2:sc= -1.55! USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -20.089 1.273 6.556 1.00 1.63 N ATOM 2 CA GLY A 7 -18.946 1.381 5.676 1.00 1.22 C ATOM 3 C GLY A 7 -17.829 2.188 6.295 1.00 1.06 C ATOM 4 O GLY A 7 -18.047 2.923 7.262 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.581 0.383 5.432 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.253 1.846 4.739 1.00 1.22 H new ATOM 8 N ALA A 8 -16.632 2.027 5.762 1.00 0.78 N ATOM 9 CA ALA A 8 -15.468 2.771 6.217 1.00 0.71 C ATOM 10 C ALA A 8 -14.797 3.438 5.028 1.00 0.62 C ATOM 11 O ALA A 8 -15.358 3.457 3.932 1.00 0.61 O ATOM 12 CB ALA A 8 -14.495 1.837 6.926 1.00 0.79 C ATOM 0 H ALA A 8 -16.437 1.377 5.001 1.00 0.78 H new ATOM 0 HA ALA A 8 -15.782 3.540 6.923 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.627 2.404 7.263 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.988 1.383 7.786 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.173 1.056 6.237 1.00 0.79 H new ATOM 18 N LYS A 9 -13.599 3.968 5.224 1.00 0.61 N ATOM 19 CA LYS A 9 -12.877 4.599 4.139 1.00 0.57 C ATOM 20 C LYS A 9 -11.594 3.840 3.873 1.00 0.52 C ATOM 21 O LYS A 9 -10.958 3.320 4.794 1.00 0.59 O ATOM 22 CB LYS A 9 -12.563 6.067 4.444 1.00 0.68 C ATOM 23 CG LYS A 9 -11.668 6.269 5.656 1.00 1.33 C ATOM 24 CD LYS A 9 -11.054 7.659 5.674 1.00 1.76 C ATOM 25 CE LYS A 9 -10.120 7.871 4.489 1.00 1.79 C ATOM 26 NZ LYS A 9 -9.400 9.166 4.580 1.00 2.42 N ATOM 0 H LYS A 9 -13.112 3.972 6.120 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.512 4.575 3.253 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.084 6.514 3.573 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.499 6.603 4.603 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.247 6.115 6.566 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.875 5.521 5.652 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -11.846 8.408 5.654 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.503 7.803 6.603 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -9.398 7.056 4.445 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.694 7.839 3.563 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.774 9.274 3.756 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -10.088 9.945 4.597 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -8.832 9.187 5.451 1.00 2.42 H new ATOM 40 N CYS A 10 -11.242 3.758 2.609 1.00 0.45 N ATOM 41 CA CYS A 10 -10.022 3.113 2.194 1.00 0.43 C ATOM 42 C CYS A 10 -8.828 3.950 2.613 1.00 0.55 C ATOM 43 O CYS A 10 -8.787 5.153 2.373 1.00 0.63 O ATOM 44 CB CYS A 10 -10.046 2.941 0.682 1.00 0.39 C ATOM 45 SG CYS A 10 -8.649 2.014 -0.027 1.00 0.42 S ATOM 0 H CYS A 10 -11.796 4.138 1.841 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.939 2.135 2.668 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.971 2.435 0.407 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -10.074 3.929 0.222 1.00 0.39 H new ATOM 50 N GLY A 11 -7.884 3.308 3.274 1.00 0.61 N ATOM 51 CA GLY A 11 -6.638 3.965 3.609 1.00 0.74 C ATOM 52 C GLY A 11 -5.840 4.358 2.375 1.00 0.76 C ATOM 53 O GLY A 11 -5.003 5.256 2.439 1.00 0.91 O ATOM 0 H GLY A 11 -7.956 2.340 3.587 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.848 4.855 4.202 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -6.037 3.302 4.231 1.00 0.74 H new ATOM 57 N ALA A 12 -6.106 3.698 1.249 1.00 0.67 N ATOM 58 CA ALA A 12 -5.383 3.971 0.012 1.00 0.75 C ATOM 59 C ALA A 12 -6.154 4.945 -0.875 1.00 0.75 C ATOM 60 O ALA A 12 -5.556 5.733 -1.611 1.00 0.94 O ATOM 61 CB ALA A 12 -5.107 2.677 -0.737 1.00 0.74 C ATOM 0 H ALA A 12 -6.817 2.971 1.170 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.432 4.435 0.274 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.567 2.898 -1.658 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.505 2.017 -0.113 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.051 2.188 -0.978 1.00 0.74 H new ATOM 67 N CYS A 13 -7.480 4.884 -0.806 1.00 0.60 N ATOM 68 CA CYS A 13 -8.329 5.778 -1.583 1.00 0.62 C ATOM 69 C CYS A 13 -8.918 6.873 -0.708 1.00 0.65 C ATOM 70 O CYS A 13 -8.514 7.065 0.434 1.00 0.77 O ATOM 71 CB CYS A 13 -9.497 5.004 -2.206 1.00 0.64 C ATOM 72 SG CYS A 13 -9.035 3.655 -3.327 1.00 0.57 S ATOM 0 H CYS A 13 -7.990 4.224 -0.219 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.703 6.218 -2.359 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.106 4.591 -1.402 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.125 5.707 -2.753 1.00 0.64 H new ATOM 77 N GLU A 14 -9.851 7.610 -1.290 1.00 0.67 N ATOM 78 CA GLU A 14 -10.782 8.426 -0.528 1.00 0.72 C ATOM 79 C GLU A 14 -12.131 7.722 -0.542 1.00 0.67 C ATOM 80 O GLU A 14 -13.118 8.203 0.013 1.00 0.79 O ATOM 81 CB GLU A 14 -10.942 9.807 -1.156 1.00 0.86 C ATOM 82 CG GLU A 14 -9.636 10.501 -1.490 1.00 1.40 C ATOM 83 CD GLU A 14 -9.842 11.655 -2.448 1.00 2.08 C ATOM 84 OE1 GLU A 14 -10.158 12.772 -1.978 1.00 2.67 O ATOM 85 OE2 GLU A 14 -9.670 11.461 -3.671 1.00 2.73 O ATOM 0 H GLU A 14 -9.984 7.659 -2.300 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.405 8.553 0.487 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.532 9.711 -2.068 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.510 10.439 -0.474 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -9.174 10.868 -0.573 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.945 9.782 -1.930 1.00 1.40 H new ATOM 92 N LYS A 15 -12.145 6.575 -1.211 1.00 0.58 N ATOM 93 CA LYS A 15 -13.365 5.830 -1.465 1.00 0.57 C ATOM 94 C LYS A 15 -13.757 4.986 -0.264 1.00 0.51 C ATOM 95 O LYS A 15 -12.966 4.768 0.656 1.00 0.56 O ATOM 96 CB LYS A 15 -13.186 4.933 -2.695 1.00 0.59 C ATOM 97 CG LYS A 15 -12.810 5.688 -3.959 1.00 0.72 C ATOM 98 CD LYS A 15 -13.835 6.758 -4.296 1.00 1.27 C ATOM 99 CE LYS A 15 -13.515 7.444 -5.612 1.00 1.74 C ATOM 100 NZ LYS A 15 -14.458 8.554 -5.891 1.00 2.39 N ATOM 0 H LYS A 15 -11.306 6.137 -1.592 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.164 6.547 -1.651 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.415 4.192 -2.483 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.113 4.387 -2.872 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.831 6.149 -3.831 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.727 4.988 -4.791 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -14.826 6.308 -4.351 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.865 7.499 -3.497 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.496 7.830 -5.584 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -13.558 6.716 -6.422 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -14.210 9.000 -6.797 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -15.428 8.181 -5.942 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -14.398 9.260 -5.130 1.00 2.39 H new ATOM 114 N THR A 16 -14.984 4.505 -0.296 1.00 0.51 N ATOM 115 CA THR A 16 -15.544 3.746 0.798 1.00 0.52 C ATOM 116 C THR A 16 -15.203 2.267 0.716 1.00 0.44 C ATOM 117 O THR A 16 -15.258 1.668 -0.358 1.00 0.43 O ATOM 118 CB THR A 16 -17.064 3.887 0.804 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.539 4.016 -0.545 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.511 5.079 1.636 1.00 1.09 C ATOM 0 H THR A 16 -15.620 4.631 -1.084 1.00 0.51 H new ATOM 0 HA THR A 16 -15.109 4.149 1.713 1.00 0.52 H new ATOM 0 HB THR A 16 -17.489 2.992 1.258 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.515 4.105 -0.541 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.599 5.148 1.617 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.173 4.952 2.664 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.082 5.992 1.223 1.00 1.09 H new ATOM 128 N VAL A 17 -14.868 1.690 1.859 1.00 0.44 N ATOM 129 CA VAL A 17 -14.627 0.258 1.969 1.00 0.41 C ATOM 130 C VAL A 17 -15.750 -0.395 2.757 1.00 0.45 C ATOM 131 O VAL A 17 -16.118 0.081 3.832 1.00 0.53 O ATOM 132 CB VAL A 17 -13.277 -0.042 2.662 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.189 -1.497 3.104 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.127 0.288 1.739 1.00 0.45 C ATOM 0 H VAL A 17 -14.755 2.199 2.736 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.591 -0.150 0.959 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.215 0.586 3.551 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.228 -1.673 3.587 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.993 -1.713 3.807 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.283 -2.148 2.235 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.184 0.072 2.241 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.203 -0.314 0.834 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.164 1.345 1.476 1.00 0.45 H new ATOM 144 N TYR A 18 -16.297 -1.466 2.221 1.00 0.47 N ATOM 145 CA TYR A 18 -17.336 -2.202 2.907 1.00 0.56 C ATOM 146 C TYR A 18 -16.888 -3.626 3.163 1.00 0.58 C ATOM 147 O TYR A 18 -15.814 -4.028 2.724 1.00 0.60 O ATOM 148 CB TYR A 18 -18.635 -2.196 2.097 1.00 0.66 C ATOM 149 CG TYR A 18 -19.388 -0.891 2.177 1.00 0.76 C ATOM 150 CD1 TYR A 18 -18.962 0.217 1.461 1.00 1.28 C ATOM 151 CD2 TYR A 18 -20.531 -0.769 2.959 1.00 1.23 C ATOM 152 CE1 TYR A 18 -19.649 1.411 1.521 1.00 1.41 C ATOM 153 CE2 TYR A 18 -21.227 0.421 3.019 1.00 1.37 C ATOM 154 CZ TYR A 18 -20.771 1.511 2.353 1.00 1.14 C ATOM 155 OH TYR A 18 -21.475 2.696 2.341 1.00 1.36 O ATOM 0 H TYR A 18 -16.038 -1.846 1.311 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.526 -1.713 3.862 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.404 -2.410 1.053 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.279 -3.000 2.452 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -18.077 0.144 0.846 1.00 1.28 H new ATOM 0 HD2 TYR A 18 -20.879 -1.618 3.528 1.00 1.23 H new ATOM 0 HE1 TYR A 18 -19.326 2.258 0.934 1.00 1.41 H new ATOM 0 HE2 TYR A 18 -22.137 0.485 3.598 1.00 1.37 H new ATOM 0 HH TYR A 18 -22.231 2.634 2.962 1.00 1.36 H new ATOM 165 N HIS A 19 -17.711 -4.380 3.872 1.00 0.68 N ATOM 166 CA HIS A 19 -17.440 -5.795 4.136 1.00 0.77 C ATOM 167 C HIS A 19 -17.186 -6.571 2.838 1.00 0.74 C ATOM 168 O HIS A 19 -16.551 -7.629 2.849 1.00 0.84 O ATOM 169 CB HIS A 19 -18.611 -6.425 4.907 1.00 0.96 C ATOM 170 CG HIS A 19 -19.913 -6.466 4.149 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.623 -7.629 3.936 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.632 -5.478 3.565 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.719 -7.352 3.250 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.747 -6.054 3.015 1.00 2.37 N ATOM 0 H HIS A 19 -18.581 -4.038 4.281 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.537 -5.853 4.743 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.338 -7.442 5.189 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.762 -5.868 5.832 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.374 -4.430 3.538 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.465 -8.067 2.935 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.480 -5.559 2.506 1.00 2.37 H new ATOM 183 N ALA A 20 -17.668 -6.019 1.728 1.00 0.68 N ATOM 184 CA ALA A 20 -17.574 -6.659 0.420 1.00 0.76 C ATOM 185 C ALA A 20 -16.125 -6.864 -0.006 1.00 0.67 C ATOM 186 O ALA A 20 -15.688 -7.989 -0.256 1.00 0.86 O ATOM 187 CB ALA A 20 -18.295 -5.801 -0.608 1.00 0.86 C ATOM 0 H ALA A 20 -18.136 -5.113 1.711 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.041 -7.642 0.487 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.228 -6.274 -1.588 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.343 -5.698 -0.325 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.831 -4.815 -0.649 1.00 0.86 H new ATOM 193 N GLU A 21 -15.383 -5.774 -0.060 1.00 0.49 N ATOM 194 CA GLU A 21 -14.018 -5.797 -0.557 1.00 0.51 C ATOM 195 C GLU A 21 -13.049 -5.337 0.526 1.00 0.42 C ATOM 196 O GLU A 21 -11.996 -4.766 0.238 1.00 0.49 O ATOM 197 CB GLU A 21 -13.892 -4.917 -1.811 1.00 0.70 C ATOM 198 CG GLU A 21 -14.235 -3.446 -1.592 1.00 0.80 C ATOM 199 CD GLU A 21 -15.706 -3.199 -1.306 1.00 1.82 C ATOM 200 OE1 GLU A 21 -16.504 -3.166 -2.265 1.00 1.92 O ATOM 201 OE2 GLU A 21 -16.065 -3.028 -0.124 1.00 2.86 O ATOM 0 H GLU A 21 -15.705 -4.853 0.237 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.763 -6.821 -0.829 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.871 -4.986 -2.186 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.545 -5.317 -2.587 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -13.643 -3.064 -0.760 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -13.946 -2.879 -2.477 1.00 0.80 H new ATOM 208 N GLU A 22 -13.407 -5.621 1.767 1.00 0.38 N ATOM 209 CA GLU A 22 -12.624 -5.185 2.911 1.00 0.35 C ATOM 210 C GLU A 22 -11.451 -6.112 3.179 1.00 0.37 C ATOM 211 O GLU A 22 -11.623 -7.328 3.313 1.00 0.49 O ATOM 212 CB GLU A 22 -13.496 -5.145 4.169 1.00 0.43 C ATOM 213 CG GLU A 22 -12.743 -4.715 5.417 1.00 0.47 C ATOM 214 CD GLU A 22 -13.447 -5.124 6.691 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.217 -6.255 7.170 1.00 1.28 O ATOM 216 OE2 GLU A 22 -14.246 -4.316 7.214 1.00 1.12 O ATOM 0 H GLU A 22 -14.241 -6.156 2.009 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.246 -4.190 2.674 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.328 -4.461 4.003 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.925 -6.133 4.336 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.744 -5.151 5.402 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.618 -3.632 5.407 1.00 0.47 H new ATOM 223 N ILE A 23 -10.266 -5.531 3.230 1.00 0.33 N ATOM 224 CA ILE A 23 -9.129 -6.167 3.866 1.00 0.35 C ATOM 225 C ILE A 23 -8.548 -5.200 4.881 1.00 0.37 C ATOM 226 O ILE A 23 -8.118 -4.103 4.527 1.00 0.41 O ATOM 227 CB ILE A 23 -8.010 -6.563 2.876 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.447 -7.704 1.965 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.770 -6.983 3.650 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.731 -7.719 0.634 1.00 0.83 C ATOM 0 H ILE A 23 -10.066 -4.612 2.835 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.491 -7.086 4.326 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.790 -5.696 2.254 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.272 -8.652 2.474 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.520 -7.629 1.791 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.982 -7.262 2.951 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.429 -6.153 4.269 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.009 -7.835 4.286 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -8.091 -8.557 0.037 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.926 -6.786 0.105 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.659 -7.825 0.799 1.00 0.83 H new ATOM 242 N GLN A 24 -8.551 -5.590 6.140 1.00 0.42 N ATOM 243 CA GLN A 24 -7.941 -4.776 7.167 1.00 0.47 C ATOM 244 C GLN A 24 -6.523 -5.246 7.431 1.00 0.46 C ATOM 245 O GLN A 24 -6.305 -6.263 8.088 1.00 0.54 O ATOM 246 CB GLN A 24 -8.767 -4.803 8.451 1.00 0.60 C ATOM 247 CG GLN A 24 -10.073 -4.040 8.336 1.00 0.82 C ATOM 248 CD GLN A 24 -10.901 -4.105 9.601 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.751 -3.280 10.499 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.790 -5.078 9.671 1.00 1.59 N ATOM 0 H GLN A 24 -8.967 -6.460 6.473 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.908 -3.745 6.815 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.980 -5.838 8.717 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.177 -4.380 9.264 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -9.860 -2.998 8.099 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.653 -4.444 7.506 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -11.881 -5.742 8.902 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.386 -5.166 10.494 1.00 1.59 H new ATOM 259 N CYS A 25 -5.565 -4.506 6.904 1.00 0.44 N ATOM 260 CA CYS A 25 -4.164 -4.835 7.075 1.00 0.48 C ATOM 261 C CYS A 25 -3.600 -4.070 8.260 1.00 0.50 C ATOM 262 O CYS A 25 -3.424 -2.852 8.194 1.00 0.57 O ATOM 263 CB CYS A 25 -3.376 -4.508 5.803 1.00 0.57 C ATOM 264 SG CYS A 25 -1.638 -5.017 5.851 1.00 0.92 S ATOM 0 H CYS A 25 -5.735 -3.667 6.350 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.072 -5.904 7.266 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.861 -4.992 4.955 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.423 -3.433 5.627 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.058 -4.485 6.886 1.00 0.92 H new ATOM 270 N ASN A 26 -3.360 -4.792 9.347 1.00 0.57 N ATOM 271 CA ASN A 26 -2.820 -4.214 10.574 1.00 0.68 C ATOM 272 C ASN A 26 -3.736 -3.099 11.089 1.00 0.76 C ATOM 273 O ASN A 26 -3.304 -1.972 11.339 1.00 1.38 O ATOM 274 CB ASN A 26 -1.390 -3.702 10.342 1.00 0.83 C ATOM 275 CG ASN A 26 -0.626 -3.468 11.637 1.00 1.26 C ATOM 276 OD1 ASN A 26 -0.016 -4.388 12.187 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.641 -2.239 12.120 1.00 1.27 N ATOM 0 H ASN A 26 -3.534 -5.795 9.404 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.777 -4.990 11.338 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.846 -4.423 9.731 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.430 -2.771 9.777 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.135 -2.022 12.979 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -1.158 -1.506 11.634 1.00 1.27 H new ATOM 284 N GLY A 27 -5.020 -3.426 11.215 1.00 0.68 N ATOM 285 CA GLY A 27 -5.989 -2.496 11.773 1.00 0.78 C ATOM 286 C GLY A 27 -6.244 -1.292 10.884 1.00 0.67 C ATOM 287 O GLY A 27 -6.382 -0.173 11.376 1.00 0.97 O ATOM 0 H GLY A 27 -5.410 -4.327 10.938 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.930 -3.020 11.943 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.635 -2.153 12.745 1.00 0.78 H new ATOM 291 N ARG A 28 -6.291 -1.507 9.578 1.00 0.62 N ATOM 292 CA ARG A 28 -6.578 -0.429 8.639 1.00 0.57 C ATOM 293 C ARG A 28 -7.292 -0.987 7.413 1.00 0.47 C ATOM 294 O ARG A 28 -6.833 -1.958 6.812 1.00 0.47 O ATOM 295 CB ARG A 28 -5.279 0.271 8.238 1.00 0.70 C ATOM 296 CG ARG A 28 -5.473 1.643 7.611 1.00 1.31 C ATOM 297 CD ARG A 28 -4.131 2.315 7.377 1.00 1.76 C ATOM 298 NE ARG A 28 -4.257 3.688 6.888 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.263 4.579 6.941 1.00 3.10 C ATOM 300 NH1 ARG A 28 -2.105 4.252 7.504 1.00 3.50 N ATOM 301 NH2 ARG A 28 -3.435 5.804 6.458 1.00 3.92 N ATOM 0 H ARG A 28 -6.135 -2.416 9.143 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.231 0.302 9.116 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.649 0.374 9.121 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -4.741 -0.364 7.534 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -6.007 1.545 6.666 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -6.088 2.263 8.262 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -3.565 2.317 8.308 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -3.558 1.730 6.657 1.00 1.76 H new ATOM 0 HE ARG A 28 -5.148 3.980 6.487 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -1.974 3.320 7.896 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -1.347 4.933 7.544 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -4.329 6.068 6.044 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -2.673 6.481 6.501 1.00 3.92 H new ATOM 315 N SER A 29 -8.413 -0.379 7.050 1.00 0.47 N ATOM 316 CA SER A 29 -9.250 -0.905 5.976 1.00 0.42 C ATOM 317 C SER A 29 -8.755 -0.464 4.599 1.00 0.38 C ATOM 318 O SER A 29 -8.557 0.727 4.345 1.00 0.47 O ATOM 319 CB SER A 29 -10.699 -0.459 6.170 1.00 0.49 C ATOM 320 OG SER A 29 -11.171 -0.794 7.467 1.00 0.72 O ATOM 0 H SER A 29 -8.765 0.476 7.481 1.00 0.47 H new ATOM 0 HA SER A 29 -9.191 -1.993 6.020 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.774 0.618 6.020 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.331 -0.930 5.417 1.00 0.49 H new ATOM 0 HG SER A 29 -12.099 -0.496 7.564 1.00 0.72 H new ATOM 326 N PHE A 30 -8.545 -1.435 3.723 1.00 0.33 N ATOM 327 CA PHE A 30 -8.195 -1.167 2.337 1.00 0.34 C ATOM 328 C PHE A 30 -9.107 -1.972 1.424 1.00 0.33 C ATOM 329 O PHE A 30 -9.701 -2.963 1.856 1.00 0.39 O ATOM 330 CB PHE A 30 -6.737 -1.554 2.054 1.00 0.39 C ATOM 331 CG PHE A 30 -5.734 -0.883 2.947 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.447 0.465 2.803 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.076 -1.606 3.926 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.520 1.078 3.623 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.147 -1.000 4.747 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.868 0.344 4.594 1.00 0.54 C ATOM 0 H PHE A 30 -8.612 -2.427 3.952 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.316 -0.100 2.151 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.633 -2.634 2.158 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.503 -1.310 1.018 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.953 1.042 2.043 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.292 -2.657 4.049 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.305 2.130 3.505 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.639 -1.575 5.507 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.140 0.821 5.234 1.00 0.54 H new ATOM 346 N HIS A 31 -9.230 -1.542 0.174 1.00 0.30 N ATOM 347 CA HIS A 31 -9.945 -2.332 -0.827 1.00 0.30 C ATOM 348 C HIS A 31 -9.126 -3.565 -1.179 1.00 0.32 C ATOM 349 O HIS A 31 -7.913 -3.579 -0.981 1.00 0.36 O ATOM 350 CB HIS A 31 -10.214 -1.517 -2.105 1.00 0.34 C ATOM 351 CG HIS A 31 -11.239 -0.441 -1.936 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.006 0.860 -2.327 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.470 -0.523 -1.386 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.101 1.536 -1.986 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.009 0.730 -1.421 1.00 0.53 N ATOM 0 H HIS A 31 -8.849 -0.661 -0.171 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.905 -2.624 -0.403 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.280 -1.065 -2.439 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.540 -2.195 -2.894 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.939 -1.413 -0.993 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.239 2.595 -2.144 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.931 1.002 -1.080 1.00 0.53 H new ATOM 363 N LYS A 32 -9.777 -4.598 -1.692 1.00 0.37 N ATOM 364 CA LYS A 32 -9.059 -5.765 -2.201 1.00 0.45 C ATOM 365 C LYS A 32 -8.127 -5.348 -3.339 1.00 0.49 C ATOM 366 O LYS A 32 -7.078 -5.957 -3.567 1.00 0.59 O ATOM 367 CB LYS A 32 -10.041 -6.843 -2.668 1.00 0.59 C ATOM 368 CG LYS A 32 -10.763 -7.531 -1.521 1.00 0.88 C ATOM 369 CD LYS A 32 -11.815 -8.510 -2.021 1.00 1.14 C ATOM 370 CE LYS A 32 -12.416 -9.310 -0.875 1.00 1.79 C ATOM 371 NZ LYS A 32 -11.442 -10.279 -0.307 1.00 2.38 N ATOM 0 H LYS A 32 -10.792 -4.656 -1.768 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.458 -6.187 -1.395 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.777 -6.392 -3.334 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -9.501 -7.590 -3.250 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -10.039 -8.060 -0.901 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -11.237 -6.781 -0.888 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -12.604 -7.965 -2.540 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.367 -9.190 -2.746 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -12.750 -8.629 -0.092 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -13.297 -9.845 -1.228 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -11.941 -10.950 0.312 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -10.979 -10.799 -1.080 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.725 -9.767 0.245 1.00 2.38 H new ATOM 385 N THR A 33 -8.515 -4.288 -4.027 1.00 0.49 N ATOM 386 CA THR A 33 -7.712 -3.701 -5.086 1.00 0.60 C ATOM 387 C THR A 33 -6.640 -2.768 -4.524 1.00 0.58 C ATOM 388 O THR A 33 -5.805 -2.249 -5.262 1.00 0.78 O ATOM 389 CB THR A 33 -8.616 -2.919 -6.048 1.00 0.69 C ATOM 390 OG1 THR A 33 -9.701 -2.337 -5.312 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.155 -3.818 -7.147 1.00 1.25 C ATOM 0 H THR A 33 -9.400 -3.808 -3.866 1.00 0.49 H new ATOM 0 HA THR A 33 -7.214 -4.512 -5.618 1.00 0.60 H new ATOM 0 HB THR A 33 -8.026 -2.133 -6.519 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.279 -1.835 -5.924 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.792 -3.236 -7.813 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.324 -4.237 -7.714 1.00 1.25 H new ATOM 0 HG23 THR A 33 -9.736 -4.626 -6.703 1.00 1.25 H new ATOM 399 N CYS A 34 -6.663 -2.561 -3.216 1.00 0.46 N ATOM 400 CA CYS A 34 -5.741 -1.632 -2.581 1.00 0.49 C ATOM 401 C CYS A 34 -4.902 -2.321 -1.515 1.00 0.51 C ATOM 402 O CYS A 34 -4.114 -1.679 -0.823 1.00 0.63 O ATOM 403 CB CYS A 34 -6.530 -0.473 -1.988 1.00 0.45 C ATOM 404 SG CYS A 34 -7.625 0.298 -3.211 1.00 0.58 S ATOM 0 H CYS A 34 -7.308 -3.023 -2.575 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.050 -1.252 -3.333 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.122 -0.831 -1.146 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.839 0.274 -1.598 1.00 0.45 H new ATOM 409 N PHE A 35 -5.067 -3.631 -1.388 1.00 0.48 N ATOM 410 CA PHE A 35 -4.274 -4.402 -0.444 1.00 0.50 C ATOM 411 C PHE A 35 -2.877 -4.616 -0.983 1.00 0.56 C ATOM 412 O PHE A 35 -1.942 -4.911 -0.242 1.00 1.05 O ATOM 413 CB PHE A 35 -4.915 -5.756 -0.152 1.00 0.48 C ATOM 414 CG PHE A 35 -4.127 -6.576 0.833 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.062 -6.193 2.160 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.444 -7.720 0.435 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.342 -6.930 3.075 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.721 -8.460 1.350 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.672 -8.063 2.669 1.00 0.43 C ATOM 0 H PHE A 35 -5.740 -4.179 -1.925 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.226 -3.833 0.485 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.922 -5.600 0.236 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.015 -6.313 -1.083 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.583 -5.304 2.484 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.479 -8.032 -0.598 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.303 -6.620 4.109 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.195 -9.348 1.033 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.107 -8.641 3.385 1.00 0.43 H new ATOM 429 N HIS A 36 -2.729 -4.462 -2.276 1.00 0.44 N ATOM 430 CA HIS A 36 -1.441 -4.683 -2.879 1.00 0.42 C ATOM 431 C HIS A 36 -0.593 -3.419 -2.789 1.00 0.39 C ATOM 432 O HIS A 36 -1.121 -2.336 -2.534 1.00 0.52 O ATOM 433 CB HIS A 36 -1.561 -5.228 -4.315 1.00 0.60 C ATOM 434 CG HIS A 36 -2.268 -4.355 -5.304 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.471 -4.697 -5.887 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.905 -3.186 -5.868 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.806 -3.775 -6.766 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.874 -2.846 -6.775 1.00 1.15 N ATOM 0 H HIS A 36 -3.471 -4.189 -2.920 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.925 -5.461 -2.317 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.557 -5.425 -4.690 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -2.079 -6.186 -4.274 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -4.015 -5.532 -5.671 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -1.012 -2.620 -5.645 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.696 -3.781 -7.377 1.00 1.11 H new ATOM 447 N CYS A 37 0.696 -3.576 -3.032 1.00 0.34 N ATOM 448 CA CYS A 37 1.722 -2.593 -2.683 1.00 0.37 C ATOM 449 C CYS A 37 1.312 -1.158 -2.975 1.00 0.45 C ATOM 450 O CYS A 37 0.807 -0.844 -4.051 1.00 0.49 O ATOM 451 CB CYS A 37 2.975 -2.936 -3.458 1.00 0.37 C ATOM 452 SG CYS A 37 4.436 -1.916 -3.134 1.00 0.76 S ATOM 0 H CYS A 37 1.073 -4.407 -3.487 1.00 0.34 H new ATOM 0 HA CYS A 37 1.885 -2.644 -1.606 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.232 -3.974 -3.248 1.00 0.37 H new ATOM 0 HB3 CYS A 37 2.745 -2.873 -4.522 1.00 0.37 H new ATOM 457 N MET A 38 1.535 -0.302 -1.992 1.00 0.50 N ATOM 458 CA MET A 38 1.242 1.118 -2.115 1.00 0.59 C ATOM 459 C MET A 38 2.269 1.811 -3.000 1.00 0.62 C ATOM 460 O MET A 38 2.037 2.916 -3.485 1.00 0.75 O ATOM 461 CB MET A 38 1.217 1.768 -0.731 1.00 0.71 C ATOM 462 CG MET A 38 0.205 1.139 0.207 1.00 0.68 C ATOM 463 SD MET A 38 -1.484 1.285 -0.407 1.00 1.22 S ATOM 464 CE MET A 38 -2.368 0.362 0.847 1.00 0.92 C ATOM 0 H MET A 38 1.923 -0.570 -1.088 1.00 0.50 H new ATOM 0 HA MET A 38 0.262 1.227 -2.580 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.209 1.696 -0.285 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.992 2.829 -0.839 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.448 0.086 0.346 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.276 1.615 1.185 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.407 0.235 0.541 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.905 -0.617 0.973 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.331 0.905 1.792 1.00 0.92 H new ATOM 474 N ALA A 39 3.407 1.155 -3.206 1.00 0.58 N ATOM 475 CA ALA A 39 4.494 1.736 -3.978 1.00 0.68 C ATOM 476 C ALA A 39 4.488 1.225 -5.412 1.00 0.70 C ATOM 477 O ALA A 39 4.090 1.941 -6.335 1.00 0.91 O ATOM 478 CB ALA A 39 5.833 1.440 -3.321 1.00 0.69 C ATOM 0 H ALA A 39 3.598 0.219 -2.847 1.00 0.58 H new ATOM 0 HA ALA A 39 4.344 2.815 -4.002 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.634 1.883 -3.913 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.847 1.864 -2.317 1.00 0.69 H new ATOM 0 HB3 ALA A 39 5.979 0.361 -3.262 1.00 0.69 H new ATOM 484 N CYS A 40 4.904 -0.024 -5.599 1.00 0.62 N ATOM 485 CA CYS A 40 5.056 -0.572 -6.938 1.00 0.68 C ATOM 486 C CYS A 40 3.755 -1.217 -7.408 1.00 0.75 C ATOM 487 O CYS A 40 3.604 -1.559 -8.585 1.00 1.38 O ATOM 488 CB CYS A 40 6.215 -1.579 -6.990 1.00 0.67 C ATOM 489 SG CYS A 40 5.869 -3.208 -6.245 1.00 0.71 S ATOM 0 H CYS A 40 5.140 -0.670 -4.845 1.00 0.62 H new ATOM 0 HA CYS A 40 5.293 0.249 -7.615 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.499 -1.728 -8.032 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.076 -1.143 -6.484 1.00 0.67 H new ATOM 494 N ARG A 41 2.823 -1.366 -6.468 1.00 0.60 N ATOM 495 CA ARG A 41 1.494 -1.918 -6.736 1.00 0.61 C ATOM 496 C ARG A 41 1.540 -3.412 -7.057 1.00 0.53 C ATOM 497 O ARG A 41 0.625 -3.949 -7.675 1.00 0.68 O ATOM 498 CB ARG A 41 0.775 -1.140 -7.847 1.00 0.78 C ATOM 499 CG ARG A 41 0.210 0.196 -7.383 1.00 1.14 C ATOM 500 CD ARG A 41 -0.851 0.004 -6.309 1.00 1.17 C ATOM 501 NE ARG A 41 -1.393 1.269 -5.813 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.885 1.439 -4.581 1.00 1.99 C ATOM 503 NH1 ARG A 41 -1.814 0.453 -3.688 1.00 2.00 N ATOM 504 NH2 ARG A 41 -2.426 2.604 -4.235 1.00 2.78 N ATOM 0 H ARG A 41 2.969 -1.106 -5.493 1.00 0.60 H new ATOM 0 HA ARG A 41 0.919 -1.804 -5.817 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.471 -0.966 -8.667 1.00 0.78 H new ATOM 0 HB3 ARG A 41 -0.036 -1.752 -8.242 1.00 0.78 H new ATOM 0 HG2 ARG A 41 1.016 0.819 -6.994 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.221 0.726 -8.232 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.663 -0.601 -6.712 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -0.422 -0.553 -5.476 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.396 2.070 -6.445 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -1.383 -0.436 -3.943 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -2.190 0.587 -2.749 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -2.466 3.368 -4.909 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -2.801 2.733 -3.295 1.00 2.78 H new ATOM 518 N LYS A 42 2.608 -4.076 -6.624 1.00 0.43 N ATOM 519 CA LYS A 42 2.685 -5.533 -6.699 1.00 0.42 C ATOM 520 C LYS A 42 1.652 -6.148 -5.767 1.00 0.36 C ATOM 521 O LYS A 42 1.343 -5.580 -4.725 1.00 0.35 O ATOM 522 CB LYS A 42 4.077 -6.024 -6.286 1.00 0.46 C ATOM 523 CG LYS A 42 4.186 -7.541 -6.217 1.00 0.51 C ATOM 524 CD LYS A 42 5.516 -7.999 -5.654 1.00 1.00 C ATOM 525 CE LYS A 42 5.571 -9.515 -5.564 1.00 1.15 C ATOM 526 NZ LYS A 42 4.564 -10.060 -4.611 1.00 1.80 N ATOM 0 H LYS A 42 3.431 -3.630 -6.218 1.00 0.43 H new ATOM 0 HA LYS A 42 2.490 -5.834 -7.728 1.00 0.42 H new ATOM 0 HB2 LYS A 42 4.813 -5.646 -6.996 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.328 -5.604 -5.312 1.00 0.46 H new ATOM 0 HG2 LYS A 42 3.378 -7.933 -5.599 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.054 -7.958 -7.215 1.00 0.51 H new ATOM 0 HD2 LYS A 42 6.327 -7.638 -6.286 1.00 1.00 H new ATOM 0 HD3 LYS A 42 5.666 -7.566 -4.665 1.00 1.00 H new ATOM 0 HE2 LYS A 42 5.401 -9.942 -6.552 1.00 1.15 H new ATOM 0 HE3 LYS A 42 6.569 -9.823 -5.251 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 4.672 -11.092 -4.544 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 4.708 -9.635 -3.673 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 3.607 -9.834 -4.950 1.00 1.80 H new ATOM 540 N ALA A 43 1.114 -7.298 -6.141 1.00 0.41 N ATOM 541 CA ALA A 43 0.184 -8.011 -5.282 1.00 0.42 C ATOM 542 C ALA A 43 0.926 -8.653 -4.115 1.00 0.39 C ATOM 543 O ALA A 43 1.926 -9.346 -4.310 1.00 0.54 O ATOM 544 CB ALA A 43 -0.577 -9.063 -6.074 1.00 0.53 C ATOM 0 H ALA A 43 1.305 -7.756 -7.032 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.536 -7.296 -4.884 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.268 -9.586 -5.413 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -1.136 -8.581 -6.876 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.127 -9.777 -6.501 1.00 0.53 H new ATOM 550 N LEU A 44 0.450 -8.397 -2.906 1.00 0.35 N ATOM 551 CA LEU A 44 1.059 -8.954 -1.704 1.00 0.34 C ATOM 552 C LEU A 44 0.234 -10.110 -1.173 1.00 0.41 C ATOM 553 O LEU A 44 -0.985 -10.151 -1.349 1.00 0.47 O ATOM 554 CB LEU A 44 1.193 -7.891 -0.605 1.00 0.31 C ATOM 555 CG LEU A 44 2.431 -6.989 -0.678 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.712 -7.806 -0.649 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.404 -6.114 -1.909 1.00 0.27 C ATOM 0 H LEU A 44 -0.361 -7.804 -2.729 1.00 0.35 H new ATOM 0 HA LEU A 44 2.052 -9.309 -1.979 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.306 -7.258 -0.632 1.00 0.31 H new ATOM 0 HB3 LEU A 44 1.194 -8.396 0.361 1.00 0.31 H new ATOM 0 HG LEU A 44 2.410 -6.346 0.202 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.571 -7.137 -0.702 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.756 -8.381 0.276 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.729 -8.487 -1.500 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.296 -5.487 -1.930 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.380 -6.741 -2.800 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.517 -5.481 -1.886 1.00 0.27 H new ATOM 569 N ASP A 45 0.907 -11.045 -0.525 1.00 0.47 N ATOM 570 CA ASP A 45 0.237 -12.159 0.121 1.00 0.57 C ATOM 571 C ASP A 45 0.034 -11.827 1.585 1.00 0.55 C ATOM 572 O ASP A 45 0.580 -10.842 2.075 1.00 0.54 O ATOM 573 CB ASP A 45 1.056 -13.450 0.009 1.00 0.71 C ATOM 574 CG ASP A 45 1.501 -13.749 -1.401 1.00 1.35 C ATOM 575 OD1 ASP A 45 0.681 -14.275 -2.184 1.00 1.65 O ATOM 576 OD2 ASP A 45 2.663 -13.450 -1.741 1.00 2.17 O ATOM 0 H ASP A 45 1.923 -11.054 -0.432 1.00 0.47 H new ATOM 0 HA ASP A 45 -0.719 -12.319 -0.377 1.00 0.57 H new ATOM 0 HB2 ASP A 45 1.933 -13.374 0.652 1.00 0.71 H new ATOM 0 HB3 ASP A 45 0.461 -14.284 0.380 1.00 0.71 H new ATOM 581 N SER A 46 -0.716 -12.657 2.284 1.00 0.66 N ATOM 582 CA SER A 46 -0.951 -12.459 3.704 1.00 0.71 C ATOM 583 C SER A 46 0.338 -12.699 4.491 1.00 0.65 C ATOM 584 O SER A 46 0.475 -12.269 5.635 1.00 0.73 O ATOM 585 CB SER A 46 -2.041 -13.417 4.185 1.00 0.90 C ATOM 586 OG SER A 46 -3.143 -13.423 3.292 1.00 1.58 O ATOM 0 H SER A 46 -1.175 -13.479 1.891 1.00 0.66 H new ATOM 0 HA SER A 46 -1.277 -11.432 3.869 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.633 -14.424 4.271 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.376 -13.123 5.180 1.00 0.90 H new ATOM 0 HG SER A 46 -3.826 -14.044 3.620 1.00 1.58 H new ATOM 592 N THR A 47 1.280 -13.393 3.858 1.00 0.63 N ATOM 593 CA THR A 47 2.531 -13.759 4.505 1.00 0.71 C ATOM 594 C THR A 47 3.686 -12.841 4.090 1.00 0.63 C ATOM 595 O THR A 47 4.654 -12.681 4.833 1.00 0.85 O ATOM 596 CB THR A 47 2.913 -15.210 4.148 1.00 0.89 C ATOM 597 OG1 THR A 47 1.731 -16.012 4.041 1.00 1.60 O ATOM 598 CG2 THR A 47 3.832 -15.807 5.203 1.00 1.71 C ATOM 0 H THR A 47 1.197 -13.713 2.893 1.00 0.63 H new ATOM 0 HA THR A 47 2.371 -13.657 5.578 1.00 0.71 H new ATOM 0 HB THR A 47 3.439 -15.197 3.193 1.00 0.89 H new ATOM 0 HG1 THR A 47 1.979 -16.932 3.812 1.00 1.60 H new ATOM 0 HG21 THR A 47 4.086 -16.830 4.927 1.00 1.71 H new ATOM 0 HG22 THR A 47 4.743 -15.212 5.270 1.00 1.71 H new ATOM 0 HG23 THR A 47 3.326 -15.806 6.169 1.00 1.71 H new ATOM 606 N THR A 48 3.591 -12.242 2.907 1.00 0.46 N ATOM 607 CA THR A 48 4.731 -11.537 2.332 1.00 0.43 C ATOM 608 C THR A 48 4.648 -10.019 2.506 1.00 0.33 C ATOM 609 O THR A 48 5.591 -9.302 2.175 1.00 0.36 O ATOM 610 CB THR A 48 4.890 -11.869 0.834 1.00 0.50 C ATOM 611 OG1 THR A 48 3.638 -11.696 0.156 1.00 0.51 O ATOM 612 CG2 THR A 48 5.379 -13.299 0.647 1.00 0.66 C ATOM 0 H THR A 48 2.747 -12.230 2.334 1.00 0.46 H new ATOM 0 HA THR A 48 5.604 -11.886 2.884 1.00 0.43 H new ATOM 0 HB THR A 48 5.629 -11.189 0.410 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.515 -12.419 -0.494 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.484 -13.511 -0.417 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.344 -13.421 1.138 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.659 -13.990 1.086 1.00 0.66 H new ATOM 620 N VAL A 49 3.533 -9.532 3.031 1.00 0.33 N ATOM 621 CA VAL A 49 3.359 -8.099 3.239 1.00 0.30 C ATOM 622 C VAL A 49 4.177 -7.599 4.428 1.00 0.30 C ATOM 623 O VAL A 49 4.207 -8.224 5.490 1.00 0.36 O ATOM 624 CB VAL A 49 1.868 -7.721 3.429 1.00 0.35 C ATOM 625 CG1 VAL A 49 1.153 -8.731 4.314 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.732 -6.330 4.022 1.00 0.51 C ATOM 0 H VAL A 49 2.739 -10.103 3.320 1.00 0.33 H new ATOM 0 HA VAL A 49 3.725 -7.609 2.336 1.00 0.30 H new ATOM 0 HB VAL A 49 1.401 -7.731 2.444 1.00 0.35 H new ATOM 0 HG11 VAL A 49 0.109 -8.439 4.429 1.00 0.46 H new ATOM 0 HG12 VAL A 49 1.205 -9.718 3.855 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.632 -8.760 5.293 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.676 -6.089 4.145 1.00 0.51 H new ATOM 0 HG22 VAL A 49 2.227 -6.298 4.992 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.195 -5.603 3.355 1.00 0.51 H new ATOM 636 N ALA A 50 4.861 -6.483 4.223 1.00 0.29 N ATOM 637 CA ALA A 50 5.590 -5.820 5.286 1.00 0.34 C ATOM 638 C ALA A 50 4.830 -4.585 5.747 1.00 0.34 C ATOM 639 O ALA A 50 4.741 -3.594 5.021 1.00 0.36 O ATOM 640 CB ALA A 50 6.982 -5.438 4.812 1.00 0.38 C ATOM 0 H ALA A 50 4.924 -6.016 3.318 1.00 0.29 H new ATOM 0 HA ALA A 50 5.688 -6.506 6.127 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.518 -4.941 5.621 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.524 -6.336 4.515 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.904 -4.763 3.960 1.00 0.38 H new ATOM 646 N ALA A 51 4.266 -4.654 6.940 1.00 0.39 N ATOM 647 CA ALA A 51 3.499 -3.546 7.480 1.00 0.42 C ATOM 648 C ALA A 51 4.233 -2.890 8.644 1.00 0.48 C ATOM 649 O ALA A 51 4.312 -3.447 9.738 1.00 0.68 O ATOM 650 CB ALA A 51 2.125 -4.023 7.915 1.00 0.54 C ATOM 0 H ALA A 51 4.325 -5.467 7.554 1.00 0.39 H new ATOM 0 HA ALA A 51 3.378 -2.798 6.696 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.559 -3.183 8.318 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.596 -4.439 7.058 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.232 -4.790 8.682 1.00 0.54 H new ATOM 656 N HIS A 52 4.785 -1.713 8.394 1.00 0.56 N ATOM 657 CA HIS A 52 5.486 -0.958 9.425 1.00 0.64 C ATOM 658 C HIS A 52 4.553 0.103 9.996 1.00 0.68 C ATOM 659 O HIS A 52 4.157 1.024 9.284 1.00 0.71 O ATOM 660 CB HIS A 52 6.744 -0.304 8.843 1.00 0.74 C ATOM 661 CG HIS A 52 7.688 0.234 9.879 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.831 -0.428 10.264 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.655 1.374 10.603 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.457 0.277 11.185 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.766 1.377 11.411 1.00 1.32 N ATOM 0 H HIS A 52 4.762 -1.257 7.482 1.00 0.56 H new ATOM 0 HA HIS A 52 5.791 -1.635 10.223 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.271 -1.036 8.231 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.445 0.509 8.181 1.00 0.74 H new ATOM 0 HD1 HIS A 52 9.145 -1.325 9.894 1.00 1.45 H new ATOM 0 HD2 HIS A 52 6.896 2.141 10.555 1.00 1.28 H new ATOM 0 HE1 HIS A 52 10.380 0.000 11.672 1.00 1.49 H new ATOM 674 N GLU A 53 4.210 -0.045 11.275 1.00 0.82 N ATOM 675 CA GLU A 53 3.250 0.832 11.954 1.00 0.97 C ATOM 676 C GLU A 53 1.858 0.703 11.333 1.00 0.94 C ATOM 677 O GLU A 53 0.992 0.020 11.872 1.00 1.26 O ATOM 678 CB GLU A 53 3.694 2.300 11.941 1.00 1.10 C ATOM 679 CG GLU A 53 5.017 2.555 12.638 1.00 1.47 C ATOM 680 CD GLU A 53 5.054 2.031 14.058 1.00 1.74 C ATOM 681 OE1 GLU A 53 4.079 2.270 14.801 1.00 2.26 O ATOM 682 OE2 GLU A 53 6.037 1.361 14.433 1.00 2.36 O ATOM 0 H GLU A 53 4.590 -0.778 11.874 1.00 0.82 H new ATOM 0 HA GLU A 53 3.210 0.506 12.993 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.770 2.636 10.907 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.923 2.906 12.417 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.818 2.089 12.065 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.214 3.627 12.648 1.00 1.47 H new ATOM 689 N SER A 54 1.646 1.365 10.203 1.00 0.83 N ATOM 690 CA SER A 54 0.386 1.282 9.486 1.00 0.94 C ATOM 691 C SER A 54 0.637 1.434 7.982 1.00 0.85 C ATOM 692 O SER A 54 -0.234 1.871 7.225 1.00 1.06 O ATOM 693 CB SER A 54 -0.575 2.366 9.995 1.00 1.17 C ATOM 694 OG SER A 54 -1.900 2.144 9.540 1.00 1.85 O ATOM 0 H SER A 54 2.339 1.970 9.762 1.00 0.83 H new ATOM 0 HA SER A 54 -0.072 0.309 9.662 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.562 2.382 11.085 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.233 3.344 9.657 1.00 1.17 H new ATOM 0 HG SER A 54 -1.931 1.318 9.014 1.00 1.85 H new ATOM 700 N GLU A 55 1.843 1.068 7.560 1.00 0.70 N ATOM 701 CA GLU A 55 2.243 1.181 6.161 1.00 0.72 C ATOM 702 C GLU A 55 2.634 -0.183 5.600 1.00 0.62 C ATOM 703 O GLU A 55 3.561 -0.821 6.091 1.00 0.87 O ATOM 704 CB GLU A 55 3.407 2.165 6.026 1.00 0.88 C ATOM 705 CG GLU A 55 3.027 3.601 6.344 1.00 1.09 C ATOM 706 CD GLU A 55 4.231 4.509 6.481 1.00 1.79 C ATOM 707 OE1 GLU A 55 4.793 4.914 5.440 1.00 2.34 O ATOM 708 OE2 GLU A 55 4.617 4.823 7.624 1.00 2.50 O ATOM 0 H GLU A 55 2.565 0.688 8.172 1.00 0.70 H new ATOM 0 HA GLU A 55 1.395 1.556 5.587 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.213 1.855 6.691 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.797 2.117 5.009 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.377 3.983 5.557 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.453 3.624 7.270 1.00 1.09 H new ATOM 715 N ILE A 56 1.925 -0.616 4.567 1.00 0.51 N ATOM 716 CA ILE A 56 2.122 -1.946 3.987 1.00 0.40 C ATOM 717 C ILE A 56 2.833 -1.873 2.630 1.00 0.36 C ATOM 718 O ILE A 56 2.460 -1.075 1.764 1.00 0.42 O ATOM 719 CB ILE A 56 0.764 -2.697 3.852 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.676 -3.460 2.527 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.403 -1.728 3.985 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.597 -4.267 2.376 1.00 0.51 C ATOM 0 H ILE A 56 1.201 -0.064 4.107 1.00 0.51 H new ATOM 0 HA ILE A 56 2.764 -2.506 4.667 1.00 0.40 H new ATOM 0 HB ILE A 56 0.708 -3.424 4.662 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.746 -2.750 1.703 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.533 -4.129 2.445 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.342 -2.273 3.888 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.364 -1.244 4.961 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.340 -0.972 3.202 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.590 -4.780 1.415 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.660 -5.001 3.179 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.458 -3.601 2.426 1.00 0.51 H new ATOM 734 N TYR A 57 3.865 -2.701 2.465 1.00 0.30 N ATOM 735 CA TYR A 57 4.603 -2.790 1.206 1.00 0.31 C ATOM 736 C TYR A 57 5.124 -4.201 0.979 1.00 0.25 C ATOM 737 O TYR A 57 4.964 -5.075 1.831 1.00 0.25 O ATOM 738 CB TYR A 57 5.807 -1.838 1.191 1.00 0.39 C ATOM 739 CG TYR A 57 5.465 -0.374 1.318 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.115 0.375 0.204 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.503 0.261 2.554 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.809 1.713 0.315 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.200 1.600 2.671 1.00 1.17 C ATOM 744 CZ TYR A 57 4.851 2.323 1.549 1.00 0.63 C ATOM 745 OH TYR A 57 4.558 3.660 1.657 1.00 0.76 O ATOM 0 H TYR A 57 4.210 -3.324 3.195 1.00 0.30 H new ATOM 0 HA TYR A 57 3.904 -2.513 0.417 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.477 -2.111 2.006 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.358 -1.988 0.262 1.00 0.39 H new ATOM 0 HD1 TYR A 57 5.082 -0.099 -0.766 1.00 1.06 H new ATOM 0 HD2 TYR A 57 5.774 -0.303 3.434 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.537 2.282 -0.562 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.236 2.082 3.637 1.00 1.17 H new ATOM 0 HH TYR A 57 4.632 3.936 2.594 1.00 0.76 H new ATOM 755 N CYS A 58 5.726 -4.414 -0.188 1.00 0.26 N ATOM 756 CA CYS A 58 6.505 -5.619 -0.444 1.00 0.27 C ATOM 757 C CYS A 58 7.673 -5.703 0.535 1.00 0.28 C ATOM 758 O CYS A 58 8.026 -4.713 1.169 1.00 0.35 O ATOM 759 CB CYS A 58 7.085 -5.590 -1.858 1.00 0.46 C ATOM 760 SG CYS A 58 5.899 -5.284 -3.194 1.00 0.91 S ATOM 0 H CYS A 58 5.688 -3.764 -0.973 1.00 0.26 H new ATOM 0 HA CYS A 58 5.843 -6.477 -0.327 1.00 0.27 H new ATOM 0 HB2 CYS A 58 7.855 -4.820 -1.898 1.00 0.46 H new ATOM 0 HB3 CYS A 58 7.578 -6.544 -2.047 1.00 0.46 H new ATOM 765 N LYS A 59 8.296 -6.868 0.630 1.00 0.34 N ATOM 766 CA LYS A 59 9.523 -6.998 1.401 1.00 0.41 C ATOM 767 C LYS A 59 10.672 -6.373 0.630 1.00 0.41 C ATOM 768 O LYS A 59 11.623 -5.860 1.212 1.00 0.48 O ATOM 769 CB LYS A 59 9.838 -8.459 1.705 1.00 0.55 C ATOM 770 CG LYS A 59 8.840 -9.120 2.633 1.00 0.64 C ATOM 771 CD LYS A 59 9.334 -10.481 3.069 1.00 0.87 C ATOM 772 CE LYS A 59 8.342 -11.171 3.982 1.00 1.30 C ATOM 773 NZ LYS A 59 8.890 -12.445 4.505 1.00 1.96 N ATOM 0 H LYS A 59 7.976 -7.729 0.187 1.00 0.34 H new ATOM 0 HA LYS A 59 9.387 -6.480 2.351 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.873 -9.016 0.769 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.831 -8.522 2.150 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.677 -8.490 3.507 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.879 -9.221 2.129 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.513 -11.102 2.191 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.289 -10.374 3.584 1.00 0.87 H new ATOM 0 HE2 LYS A 59 8.090 -10.512 4.813 1.00 1.30 H new ATOM 0 HE3 LYS A 59 7.418 -11.366 3.438 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.189 -12.895 5.127 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.108 -13.081 3.711 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 9.759 -12.254 5.044 1.00 1.96 H new ATOM 787 N VAL A 60 10.573 -6.424 -0.692 1.00 0.44 N ATOM 788 CA VAL A 60 11.538 -5.763 -1.557 1.00 0.52 C ATOM 789 C VAL A 60 11.404 -4.251 -1.419 1.00 0.48 C ATOM 790 O VAL A 60 12.395 -3.535 -1.307 1.00 0.52 O ATOM 791 CB VAL A 60 11.346 -6.169 -3.038 1.00 0.62 C ATOM 792 CG1 VAL A 60 12.352 -5.462 -3.938 1.00 0.85 C ATOM 793 CG2 VAL A 60 11.467 -7.676 -3.190 1.00 0.78 C ATOM 0 H VAL A 60 9.832 -6.918 -1.189 1.00 0.44 H new ATOM 0 HA VAL A 60 12.535 -6.077 -1.247 1.00 0.52 H new ATOM 0 HB VAL A 60 10.347 -5.862 -3.346 1.00 0.62 H new ATOM 0 HG11 VAL A 60 12.192 -5.767 -4.972 1.00 0.85 H new ATOM 0 HG12 VAL A 60 12.220 -4.383 -3.854 1.00 0.85 H new ATOM 0 HG13 VAL A 60 13.364 -5.729 -3.633 1.00 0.85 H new ATOM 0 HG21 VAL A 60 11.330 -7.948 -4.236 1.00 0.78 H new ATOM 0 HG22 VAL A 60 12.454 -7.997 -2.858 1.00 0.78 H new ATOM 0 HG23 VAL A 60 10.704 -8.165 -2.585 1.00 0.78 H new ATOM 803 N CYS A 61 10.164 -3.783 -1.396 1.00 0.44 N ATOM 804 CA CYS A 61 9.877 -2.363 -1.267 1.00 0.46 C ATOM 805 C CYS A 61 10.176 -1.860 0.144 1.00 0.43 C ATOM 806 O CYS A 61 10.725 -0.769 0.323 1.00 0.49 O ATOM 807 CB CYS A 61 8.423 -2.103 -1.668 1.00 0.49 C ATOM 808 SG CYS A 61 8.170 -2.261 -3.466 1.00 0.64 S ATOM 0 H CYS A 61 9.335 -4.373 -1.466 1.00 0.44 H new ATOM 0 HA CYS A 61 10.529 -1.804 -1.938 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.772 -2.806 -1.148 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.132 -1.102 -1.348 1.00 0.49 H new ATOM 813 N TYR A 62 9.832 -2.663 1.141 1.00 0.38 N ATOM 814 CA TYR A 62 10.166 -2.356 2.524 1.00 0.42 C ATOM 815 C TYR A 62 11.680 -2.355 2.703 1.00 0.48 C ATOM 816 O TYR A 62 12.241 -1.472 3.354 1.00 0.55 O ATOM 817 CB TYR A 62 9.523 -3.387 3.454 1.00 0.46 C ATOM 818 CG TYR A 62 9.709 -3.108 4.928 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.887 -2.208 5.595 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.717 -3.733 5.650 1.00 0.65 C ATOM 821 CE1 TYR A 62 9.063 -1.944 6.942 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.899 -3.474 6.993 1.00 0.77 C ATOM 823 CZ TYR A 62 10.036 -2.610 7.645 1.00 0.80 C ATOM 824 OH TYR A 62 10.252 -2.321 8.974 1.00 0.94 O ATOM 0 H TYR A 62 9.319 -3.536 1.016 1.00 0.38 H new ATOM 0 HA TYR A 62 9.782 -1.367 2.776 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.456 -3.435 3.239 1.00 0.46 H new ATOM 0 HB3 TYR A 62 9.938 -4.369 3.228 1.00 0.46 H new ATOM 0 HD1 TYR A 62 8.098 -1.707 5.054 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.370 -4.434 5.152 1.00 0.65 H new ATOM 0 HE1 TYR A 62 8.437 -1.217 7.438 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.709 -3.942 7.532 1.00 0.77 H new ATOM 0 HH TYR A 62 10.976 -2.885 9.318 1.00 0.94 H new ATOM 834 N GLY A 63 12.330 -3.339 2.095 1.00 0.51 N ATOM 835 CA GLY A 63 13.770 -3.457 2.175 1.00 0.62 C ATOM 836 C GLY A 63 14.493 -2.436 1.318 1.00 0.64 C ATOM 837 O GLY A 63 15.708 -2.299 1.410 1.00 0.80 O ATOM 0 H GLY A 63 11.877 -4.066 1.541 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.082 -3.340 3.213 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.065 -4.459 1.865 1.00 0.62 H new ATOM 841 N ARG A 64 13.756 -1.740 0.465 1.00 0.60 N ATOM 842 CA ARG A 64 14.326 -0.650 -0.312 1.00 0.68 C ATOM 843 C ARG A 64 14.282 0.628 0.504 1.00 0.71 C ATOM 844 O ARG A 64 15.272 1.353 0.606 1.00 0.84 O ATOM 845 CB ARG A 64 13.564 -0.458 -1.622 1.00 0.73 C ATOM 846 CG ARG A 64 14.195 0.574 -2.540 1.00 1.17 C ATOM 847 CD ARG A 64 13.391 0.770 -3.812 1.00 1.29 C ATOM 848 NE ARG A 64 14.136 1.554 -4.802 1.00 1.76 N ATOM 849 CZ ARG A 64 14.013 1.398 -6.121 1.00 2.22 C ATOM 850 NH1 ARG A 64 13.074 0.597 -6.612 1.00 2.24 N ATOM 851 NH2 ARG A 64 14.801 2.079 -6.948 1.00 3.11 N ATOM 0 H ARG A 64 12.765 -1.910 0.294 1.00 0.60 H new ATOM 0 HA ARG A 64 15.360 -0.896 -0.553 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.508 -1.413 -2.145 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.541 -0.157 -1.398 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.278 1.525 -2.014 1.00 1.17 H new ATOM 0 HG3 ARG A 64 15.207 0.261 -2.796 1.00 1.17 H new ATOM 0 HD2 ARG A 64 13.133 -0.201 -4.234 1.00 1.29 H new ATOM 0 HD3 ARG A 64 12.454 1.274 -3.577 1.00 1.29 H new ATOM 0 HE ARG A 64 14.787 2.261 -4.462 1.00 1.76 H new ATOM 0 HH11 ARG A 64 12.446 0.100 -5.980 1.00 2.24 H new ATOM 0 HH12 ARG A 64 12.981 0.479 -7.621 1.00 2.24 H new ATOM 0 HH21 ARG A 64 15.500 2.721 -6.574 1.00 3.11 H new ATOM 0 HH22 ARG A 64 14.707 1.959 -7.957 1.00 3.11 H new ATOM 865 N ARG A 65 13.121 0.886 1.094 1.00 0.67 N ATOM 866 CA ARG A 65 12.934 2.030 1.976 1.00 0.77 C ATOM 867 C ARG A 65 13.909 1.957 3.147 1.00 0.83 C ATOM 868 O ARG A 65 14.497 2.961 3.551 1.00 0.97 O ATOM 869 CB ARG A 65 11.483 2.061 2.472 1.00 0.84 C ATOM 870 CG ARG A 65 11.181 3.146 3.494 1.00 1.33 C ATOM 871 CD ARG A 65 9.695 3.190 3.810 1.00 1.31 C ATOM 872 NE ARG A 65 9.392 4.042 4.959 1.00 1.86 N ATOM 873 CZ ARG A 65 8.161 4.421 5.304 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.124 4.102 4.541 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.968 5.134 6.405 1.00 2.98 N ATOM 0 H ARG A 65 12.287 0.311 0.975 1.00 0.67 H new ATOM 0 HA ARG A 65 13.136 2.950 1.427 1.00 0.77 H new ATOM 0 HB2 ARG A 65 10.824 2.196 1.615 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.243 1.092 2.910 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.746 2.960 4.407 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.505 4.114 3.111 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.152 3.555 2.938 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.339 2.179 4.007 1.00 1.31 H new ATOM 0 HE ARG A 65 10.171 4.367 5.532 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.266 3.564 3.686 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.184 4.394 4.809 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.762 5.394 6.990 1.00 2.98 H new ATOM 0 HH22 ARG A 65 7.025 5.423 6.667 1.00 2.98 H new ATOM 889 N TYR A 66 14.088 0.752 3.669 1.00 0.82 N ATOM 890 CA TYR A 66 15.031 0.509 4.754 1.00 0.96 C ATOM 891 C TYR A 66 16.284 -0.180 4.224 1.00 1.07 C ATOM 892 O TYR A 66 16.897 -0.997 4.915 1.00 1.35 O ATOM 893 CB TYR A 66 14.380 -0.351 5.839 1.00 1.04 C ATOM 894 CG TYR A 66 13.272 0.351 6.595 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.964 0.352 6.123 1.00 1.43 C ATOM 896 CD2 TYR A 66 13.538 1.016 7.786 1.00 1.59 C ATOM 897 CE1 TYR A 66 10.957 0.996 6.813 1.00 1.50 C ATOM 898 CE2 TYR A 66 12.536 1.662 8.481 1.00 1.71 C ATOM 899 CZ TYR A 66 11.249 1.650 7.993 1.00 1.32 C ATOM 900 OH TYR A 66 10.250 2.292 8.684 1.00 1.50 O ATOM 0 H TYR A 66 13.588 -0.080 3.356 1.00 0.82 H new ATOM 0 HA TYR A 66 15.315 1.468 5.187 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.978 -1.254 5.380 1.00 1.04 H new ATOM 0 HB3 TYR A 66 15.146 -0.667 6.547 1.00 1.04 H new ATOM 0 HD1 TYR A 66 11.732 -0.160 5.201 1.00 1.43 H new ATOM 0 HD2 TYR A 66 14.546 1.027 8.174 1.00 1.59 H new ATOM 0 HE1 TYR A 66 9.946 0.988 6.432 1.00 1.50 H new ATOM 0 HE2 TYR A 66 12.761 2.175 9.404 1.00 1.71 H new ATOM 0 HH TYR A 66 10.622 2.701 9.493 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.129 -3.143 -3.981 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.163 1.660 -2.215 1.00 0.42 ZN