USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 237 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 20 GLN : amide:sc= 0.0112 K(o=-0.29,f=-2.8) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.302 K(o=-0.29,f=-1.3) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.111 K(o=-0.31,f=-1.2) USER MOD Set 2.2: A 24 CYS SG : rot 6:sc= -0.197! USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= 0.254 (180deg=0.165) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -130:sc= -0.353 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 168:sc= 0.605 USER MOD Single : A 35 HIS : no HD1:sc= -1.77 X(o=-1.8,f=-1.5) USER MOD Single : A 38 GLN : amide:sc= -1.24 K(o=-1.2,f=-5.7!) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0662 USER MOD Single : A 40 ASN : amide:sc= -0.87 X(o=-0.87,f=-0.52) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 -8.714 -6.425 -4.265 1.00 0.00 N ATOM 19 CA GLN A 2 -7.847 -5.727 -3.324 1.00 0.00 C ATOM 20 C GLN A 2 -8.642 -4.777 -2.432 1.00 0.00 C ATOM 21 O GLN A 2 -8.305 -4.563 -1.264 1.00 0.00 O ATOM 22 CB GLN A 2 -6.735 -5.023 -4.117 1.00 0.00 C ATOM 23 CG GLN A 2 -5.539 -5.966 -4.368 1.00 0.00 C ATOM 24 CD GLN A 2 -4.554 -5.858 -3.216 1.00 0.00 C ATOM 25 OE1 GLN A 2 -4.282 -4.782 -2.714 1.00 0.00 O ATOM 26 NE2 GLN A 2 -4.035 -6.988 -2.770 1.00 0.00 N ATOM 0 HA GLN A 2 -7.383 -6.439 -2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.131 -4.674 -5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.398 -4.143 -3.570 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.888 -6.994 -4.466 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.048 -5.705 -5.305 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.283 -7.873 -3.212 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.386 -6.976 -1.983 1.00 0.00 H new ATOM 35 N CYS A 3 -9.711 -4.223 -3.022 1.00 0.00 N ATOM 36 CA CYS A 3 -10.492 -3.215 -2.315 1.00 0.00 C ATOM 37 C CYS A 3 -11.811 -2.980 -3.028 1.00 0.00 C ATOM 38 O CYS A 3 -12.224 -3.739 -3.894 1.00 0.00 O ATOM 39 CB CYS A 3 -9.695 -1.903 -2.210 1.00 0.00 C ATOM 40 SG CYS A 3 -9.187 -1.197 -3.800 1.00 0.00 S ATOM 0 H CYS A 3 -10.042 -4.451 -3.959 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.702 -3.574 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.299 -1.168 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.805 -2.081 -1.606 1.00 0.00 H new ATOM 45 N GLY A 4 -12.458 -1.867 -2.672 1.00 0.00 N ATOM 46 CA GLY A 4 -13.721 -1.513 -3.305 1.00 0.00 C ATOM 47 C GLY A 4 -14.868 -2.183 -2.599 1.00 0.00 C ATOM 48 O GLY A 4 -14.692 -2.935 -1.647 1.00 0.00 O ATOM 0 H GLY A 4 -12.133 -1.210 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.855 -0.431 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.706 -1.812 -4.353 1.00 0.00 H new ATOM 52 N ARG A 5 -16.080 -1.918 -3.103 1.00 0.00 N ATOM 53 CA ARG A 5 -17.250 -2.572 -2.515 1.00 0.00 C ATOM 54 C ARG A 5 -17.193 -4.097 -2.574 1.00 0.00 C ATOM 55 O ARG A 5 -17.932 -4.787 -1.892 1.00 0.00 O ATOM 56 CB ARG A 5 -18.525 -2.065 -3.202 1.00 0.00 C ATOM 57 CG ARG A 5 -18.734 -0.561 -2.984 1.00 0.00 C ATOM 58 CD ARG A 5 -20.068 -0.061 -3.566 1.00 0.00 C ATOM 59 NE ARG A 5 -19.850 1.244 -4.194 1.00 0.00 N ATOM 60 CZ ARG A 5 -20.102 1.424 -5.503 1.00 0.00 C ATOM 61 NH1 ARG A 5 -21.258 0.985 -5.993 1.00 0.00 N ATOM 62 NH2 ARG A 5 -19.191 2.017 -6.272 1.00 0.00 N ATOM 0 H ARG A 5 -16.271 -1.285 -3.880 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.257 -2.308 -1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -18.468 -2.272 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -19.386 -2.611 -2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -18.703 -0.344 -1.916 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -17.912 -0.013 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -20.451 -0.773 -4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -20.817 0.020 -2.778 1.00 0.00 H new ATOM 0 HE ARG A 5 -19.504 2.023 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -21.930 0.524 -5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -21.473 1.109 -6.982 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.309 2.331 -5.868 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.375 2.157 -7.265 1.00 0.00 H new ATOM 76 N GLN A 6 -16.274 -4.603 -3.392 1.00 0.00 N ATOM 77 CA GLN A 6 -16.084 -6.034 -3.555 1.00 0.00 C ATOM 78 C GLN A 6 -14.979 -6.557 -2.652 1.00 0.00 C ATOM 79 O GLN A 6 -14.139 -7.346 -3.050 1.00 0.00 O ATOM 80 CB GLN A 6 -15.711 -6.295 -5.016 1.00 0.00 C ATOM 81 CG GLN A 6 -16.789 -5.755 -5.969 1.00 0.00 C ATOM 82 CD GLN A 6 -16.845 -6.541 -7.255 1.00 0.00 C ATOM 83 OE1 GLN A 6 -17.845 -7.149 -7.586 1.00 0.00 O ATOM 84 NE2 GLN A 6 -15.747 -6.528 -7.991 1.00 0.00 N ATOM 0 H GLN A 6 -15.645 -4.032 -3.956 1.00 0.00 H new ATOM 0 HA GLN A 6 -17.005 -6.550 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.754 -5.823 -5.240 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.583 -7.366 -5.176 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.761 -5.793 -5.477 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.585 -4.708 -6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.929 -6.005 -7.678 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -15.718 -7.041 -8.872 1.00 0.00 H new ATOM 93 N ALA A 7 -14.960 -6.025 -1.435 1.00 0.00 N ATOM 94 CA ALA A 7 -13.925 -6.437 -0.486 1.00 0.00 C ATOM 95 C ALA A 7 -14.162 -5.865 0.901 1.00 0.00 C ATOM 96 O ALA A 7 -13.359 -6.033 1.809 1.00 0.00 O ATOM 97 CB ALA A 7 -12.522 -6.012 -0.972 1.00 0.00 C ATOM 0 H ALA A 7 -15.623 -5.332 -1.088 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.978 -7.524 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.774 -6.331 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.315 -6.476 -1.936 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.486 -4.928 -1.077 1.00 0.00 H new ATOM 103 N GLY A 8 -15.260 -5.120 1.036 1.00 0.00 N ATOM 104 CA GLY A 8 -15.542 -4.471 2.311 1.00 0.00 C ATOM 105 C GLY A 8 -15.124 -3.020 2.328 1.00 0.00 C ATOM 106 O GLY A 8 -15.063 -2.373 3.358 1.00 0.00 O ATOM 0 H GLY A 8 -15.948 -4.955 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.609 -4.541 2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -15.024 -5.004 3.108 1.00 0.00 H new ATOM 110 N GLY A 9 -14.804 -2.486 1.143 1.00 0.00 N ATOM 111 CA GLY A 9 -14.377 -1.091 1.101 1.00 0.00 C ATOM 112 C GLY A 9 -13.001 -0.868 1.686 1.00 0.00 C ATOM 113 O GLY A 9 -12.549 0.253 1.867 1.00 0.00 O ATOM 0 H GLY A 9 -14.831 -2.972 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.384 -0.747 0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.098 -0.481 1.645 1.00 0.00 H new ATOM 117 N LYS A 10 -12.312 -1.982 1.949 1.00 0.00 N ATOM 118 CA LYS A 10 -10.976 -1.903 2.506 1.00 0.00 C ATOM 119 C LYS A 10 -10.069 -1.099 1.589 1.00 0.00 C ATOM 120 O LYS A 10 -9.747 -1.541 0.497 1.00 0.00 O ATOM 121 CB LYS A 10 -10.431 -3.332 2.675 1.00 0.00 C ATOM 122 CG LYS A 10 -8.903 -3.378 2.790 1.00 0.00 C ATOM 123 CD LYS A 10 -8.391 -4.675 3.402 1.00 0.00 C ATOM 124 CE LYS A 10 -7.123 -5.140 2.684 1.00 0.00 C ATOM 125 NZ LYS A 10 -7.476 -5.804 1.424 1.00 0.00 N ATOM 0 H LYS A 10 -12.656 -2.928 1.786 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.008 -1.402 3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.871 -3.780 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.745 -3.938 1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.466 -3.253 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.564 -2.538 3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.183 -4.527 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.159 -5.445 3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.474 -4.287 2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.564 -5.825 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.678 -6.389 1.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.310 -6.408 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.691 -5.087 0.702 1.00 0.00 H new ATOM 139 N LEU A 11 -9.642 0.064 2.067 1.00 0.00 N ATOM 140 CA LEU A 11 -8.688 0.851 1.301 1.00 0.00 C ATOM 141 C LEU A 11 -7.326 0.171 1.249 1.00 0.00 C ATOM 142 O LEU A 11 -7.033 -0.783 1.965 1.00 0.00 O ATOM 143 CB LEU A 11 -8.585 2.246 1.932 1.00 0.00 C ATOM 144 CG LEU A 11 -9.770 3.140 1.532 1.00 0.00 C ATOM 145 CD1 LEU A 11 -10.098 4.132 2.648 1.00 0.00 C ATOM 146 CD2 LEU A 11 -9.449 3.885 0.230 1.00 0.00 C ATOM 0 H LEU A 11 -9.932 0.473 2.955 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.036 0.940 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.550 2.153 3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.652 2.718 1.622 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.644 2.509 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.939 4.755 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.359 3.586 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.230 4.763 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.294 4.516 -0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.565 4.506 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.260 3.164 -0.565 1.00 0.00 H new ATOM 210 N LEU A 16 -4.517 4.091 -2.713 1.00 0.00 N ATOM 211 CA LEU A 16 -4.643 4.157 -4.161 1.00 0.00 C ATOM 212 C LEU A 16 -6.103 4.275 -4.570 1.00 0.00 C ATOM 213 O LEU A 16 -7.031 4.169 -3.777 1.00 0.00 O ATOM 214 CB LEU A 16 -4.051 2.885 -4.783 1.00 0.00 C ATOM 215 CG LEU A 16 -2.570 2.682 -4.445 1.00 0.00 C ATOM 216 CD1 LEU A 16 -2.239 1.192 -4.492 1.00 0.00 C ATOM 217 CD2 LEU A 16 -1.677 3.468 -5.410 1.00 0.00 C ATOM 0 HA LEU A 16 -4.105 5.036 -4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.618 2.021 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.167 2.929 -5.866 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.380 3.059 -3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.186 1.045 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.854 0.660 -3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.440 0.806 -5.491 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.631 3.308 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.854 3.126 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.910 4.530 -5.338 1.00 0.00 H new ATOM 229 N CYS A 17 -6.276 4.424 -5.878 1.00 0.00 N ATOM 230 CA CYS A 17 -7.595 4.496 -6.469 1.00 0.00 C ATOM 231 C CYS A 17 -8.157 3.089 -6.629 1.00 0.00 C ATOM 232 O CYS A 17 -7.537 2.218 -7.231 1.00 0.00 O ATOM 233 CB CYS A 17 -7.480 5.154 -7.849 1.00 0.00 C ATOM 234 SG CYS A 17 -6.523 6.688 -7.855 1.00 0.00 S ATOM 0 H CYS A 17 -5.510 4.497 -6.548 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.257 5.079 -5.829 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.019 4.448 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.482 5.361 -8.226 1.00 0.00 H new ATOM 239 N CYS A 18 -9.347 2.861 -6.068 1.00 0.00 N ATOM 240 CA CYS A 18 -9.972 1.543 -6.211 1.00 0.00 C ATOM 241 C CYS A 18 -10.974 1.545 -7.356 1.00 0.00 C ATOM 242 O CYS A 18 -12.029 2.157 -7.257 1.00 0.00 O ATOM 243 CB CYS A 18 -10.714 1.183 -4.914 1.00 0.00 C ATOM 244 SG CYS A 18 -9.555 0.803 -3.572 1.00 0.00 S ATOM 0 H CYS A 18 -9.881 3.543 -5.530 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.189 0.813 -6.418 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.356 2.013 -4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.363 0.325 -5.090 1.00 0.00 H new ATOM 249 N SER A 19 -10.662 0.799 -8.418 1.00 0.00 N ATOM 250 CA SER A 19 -11.584 0.727 -9.550 1.00 0.00 C ATOM 251 C SER A 19 -12.862 -0.015 -9.156 1.00 0.00 C ATOM 252 O SER A 19 -12.920 -0.701 -8.136 1.00 0.00 O ATOM 253 CB SER A 19 -10.882 0.025 -10.747 1.00 0.00 C ATOM 254 OG SER A 19 -11.162 -1.379 -10.847 1.00 0.00 O ATOM 0 H SER A 19 -9.806 0.253 -8.517 1.00 0.00 H new ATOM 0 HA SER A 19 -11.865 1.737 -9.849 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.189 0.513 -11.672 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.805 0.164 -10.656 1.00 0.00 H new ATOM 0 HG SER A 19 -10.690 -1.752 -11.621 1.00 0.00 H new ATOM 260 N GLN A 20 -13.851 0.022 -10.062 1.00 0.00 N ATOM 261 CA GLN A 20 -15.077 -0.753 -9.865 1.00 0.00 C ATOM 262 C GLN A 20 -14.822 -2.219 -9.558 1.00 0.00 C ATOM 263 O GLN A 20 -15.381 -2.824 -8.653 1.00 0.00 O ATOM 264 CB GLN A 20 -15.993 -0.602 -11.096 1.00 0.00 C ATOM 265 CG GLN A 20 -16.614 -1.906 -11.645 1.00 0.00 C ATOM 266 CD GLN A 20 -17.627 -1.608 -12.711 1.00 0.00 C ATOM 267 OE1 GLN A 20 -18.365 -0.639 -12.621 1.00 0.00 O ATOM 268 NE2 GLN A 20 -17.651 -2.469 -13.715 1.00 0.00 N ATOM 0 H GLN A 20 -13.825 0.570 -10.922 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.573 -0.346 -8.984 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.802 0.082 -10.840 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.419 -0.132 -11.895 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.829 -2.544 -12.051 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -17.086 -2.459 -10.833 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.004 -3.258 -13.726 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.316 -2.344 -14.478 1.00 0.00 H new ATOM 277 N TRP A 21 -13.925 -2.783 -10.361 1.00 0.00 N ATOM 278 CA TRP A 21 -13.564 -4.192 -10.252 1.00 0.00 C ATOM 279 C TRP A 21 -12.968 -4.568 -8.900 1.00 0.00 C ATOM 280 O TRP A 21 -12.654 -5.717 -8.627 1.00 0.00 O ATOM 281 CB TRP A 21 -12.590 -4.547 -11.394 1.00 0.00 C ATOM 282 CG TRP A 21 -13.265 -4.247 -12.712 1.00 0.00 C ATOM 283 CD1 TRP A 21 -13.187 -3.056 -13.473 1.00 0.00 C ATOM 284 CD2 TRP A 21 -14.131 -5.115 -13.383 1.00 0.00 C ATOM 285 NE1 TRP A 21 -13.982 -3.147 -14.568 1.00 0.00 N ATOM 286 CE2 TRP A 21 -14.606 -4.375 -14.571 1.00 0.00 C ATOM 287 CE3 TRP A 21 -14.610 -6.400 -13.104 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -15.508 -5.010 -15.439 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -15.513 -7.000 -13.995 1.00 0.00 C ATOM 290 CH2 TRP A 21 -15.973 -6.306 -15.133 1.00 0.00 C ATOM 0 H TRP A 21 -13.432 -2.281 -11.099 1.00 0.00 H new ATOM 0 HA TRP A 21 -14.483 -4.772 -10.337 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.670 -3.970 -11.300 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.313 -5.600 -11.342 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.582 -2.199 -13.218 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -14.099 -2.422 -15.276 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -14.289 -6.923 -12.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -15.844 -4.510 -16.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -15.860 -8.005 -13.807 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.696 -6.776 -15.783 1.00 0.00 H new ATOM 301 N GLY A 22 -12.811 -3.571 -8.034 1.00 0.00 N ATOM 302 CA GLY A 22 -12.294 -3.832 -6.710 1.00 0.00 C ATOM 303 C GLY A 22 -10.801 -4.062 -6.741 1.00 0.00 C ATOM 304 O GLY A 22 -10.237 -4.977 -6.134 1.00 0.00 O ATOM 0 H GLY A 22 -13.032 -2.594 -8.227 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.521 -2.990 -6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.790 -4.706 -6.289 1.00 0.00 H new ATOM 308 N TRP A 23 -10.145 -3.186 -7.509 1.00 0.00 N ATOM 309 CA TRP A 23 -8.701 -3.311 -7.672 1.00 0.00 C ATOM 310 C TRP A 23 -8.023 -1.984 -7.396 1.00 0.00 C ATOM 311 O TRP A 23 -8.468 -0.948 -7.863 1.00 0.00 O ATOM 312 CB TRP A 23 -8.398 -3.770 -9.106 1.00 0.00 C ATOM 313 CG TRP A 23 -8.567 -5.270 -9.201 1.00 0.00 C ATOM 314 CD1 TRP A 23 -9.687 -5.992 -9.665 1.00 0.00 C ATOM 315 CD2 TRP A 23 -7.589 -6.205 -8.860 1.00 0.00 C ATOM 316 NE1 TRP A 23 -9.448 -7.329 -9.619 1.00 0.00 N ATOM 317 CE2 TRP A 23 -8.183 -7.537 -9.115 1.00 0.00 C ATOM 318 CE3 TRP A 23 -6.302 -6.089 -8.326 1.00 0.00 C ATOM 319 CZ2 TRP A 23 -7.394 -8.677 -8.891 1.00 0.00 C ATOM 320 CZ3 TRP A 23 -5.549 -7.251 -8.105 1.00 0.00 C ATOM 321 CH2 TRP A 23 -6.096 -8.527 -8.360 1.00 0.00 C ATOM 0 H TRP A 23 -10.576 -2.409 -8.010 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.318 -4.045 -6.963 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.068 -3.273 -9.808 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.382 -3.490 -9.382 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.607 -5.544 -10.009 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.099 -8.059 -9.910 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.894 -5.118 -8.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.778 -9.659 -9.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.538 -7.169 -7.735 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.508 -9.407 -8.144 1.00 0.00 H new ATOM 332 N CYS A 24 -6.934 -2.043 -6.618 1.00 0.00 N ATOM 333 CA CYS A 24 -6.173 -0.830 -6.310 1.00 0.00 C ATOM 334 C CYS A 24 -5.266 -0.462 -7.474 1.00 0.00 C ATOM 335 O CYS A 24 -4.760 -1.334 -8.167 1.00 0.00 O ATOM 336 CB CYS A 24 -5.275 -1.066 -5.078 1.00 0.00 C ATOM 337 SG CYS A 24 -6.184 -1.292 -3.526 1.00 0.00 S ATOM 0 H CYS A 24 -6.568 -2.898 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.887 -0.029 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.658 -1.947 -5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.598 -0.219 -4.969 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.460 -1.338 -3.773 1.00 0.00 H new ATOM 342 N GLY A 25 -5.042 0.842 -7.648 1.00 0.00 N ATOM 343 CA GLY A 25 -4.155 1.314 -8.710 1.00 0.00 C ATOM 344 C GLY A 25 -4.116 2.826 -8.700 1.00 0.00 C ATOM 345 O GLY A 25 -4.927 3.455 -8.044 1.00 0.00 O ATOM 0 H GLY A 25 -5.456 1.579 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.152 0.913 -8.566 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.506 0.955 -9.678 1.00 0.00 H new ATOM 349 N SER A 26 -3.159 3.425 -9.405 1.00 0.00 N ATOM 350 CA SER A 26 -3.001 4.883 -9.348 1.00 0.00 C ATOM 351 C SER A 26 -3.251 5.541 -10.705 1.00 0.00 C ATOM 352 O SER A 26 -2.472 6.344 -11.201 1.00 0.00 O ATOM 353 CB SER A 26 -1.593 5.189 -8.801 1.00 0.00 C ATOM 354 OG SER A 26 -0.623 4.682 -9.735 1.00 0.00 O ATOM 0 H SER A 26 -2.495 2.941 -10.009 1.00 0.00 H new ATOM 0 HA SER A 26 -3.751 5.308 -8.681 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.464 6.263 -8.666 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.457 4.726 -7.824 1.00 0.00 H new ATOM 0 HG SER A 26 0.280 4.870 -9.403 1.00 0.00 H new ATOM 360 N THR A 27 -4.349 5.144 -11.330 1.00 0.00 N ATOM 361 CA THR A 27 -4.537 5.520 -12.723 1.00 0.00 C ATOM 362 C THR A 27 -5.822 6.314 -12.808 1.00 0.00 C ATOM 363 O THR A 27 -6.689 6.174 -11.952 1.00 0.00 O ATOM 364 CB THR A 27 -4.505 4.227 -13.584 1.00 0.00 C ATOM 365 OG1 THR A 27 -5.800 3.900 -14.076 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.917 2.997 -12.858 1.00 0.00 C ATOM 0 H THR A 27 -5.095 4.585 -10.917 1.00 0.00 H new ATOM 0 HA THR A 27 -3.746 6.160 -13.115 1.00 0.00 H new ATOM 0 HB THR A 27 -3.835 4.463 -14.411 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.995 2.959 -13.885 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.931 2.138 -13.528 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.890 3.207 -12.559 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.514 2.777 -11.973 1.00 0.00 H new ATOM 374 N ASP A 28 -5.955 7.078 -13.892 1.00 0.00 N ATOM 375 CA ASP A 28 -7.234 7.698 -14.193 1.00 0.00 C ATOM 376 C ASP A 28 -8.335 6.647 -14.314 1.00 0.00 C ATOM 377 O ASP A 28 -9.424 6.833 -13.811 1.00 0.00 O ATOM 378 CB ASP A 28 -7.090 8.614 -15.427 1.00 0.00 C ATOM 379 CG ASP A 28 -8.236 8.539 -16.398 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.320 7.531 -17.080 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.008 9.484 -16.453 1.00 0.00 O ATOM 0 H ASP A 28 -5.209 7.276 -14.559 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.544 8.339 -13.368 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.985 9.645 -15.088 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.170 8.355 -15.950 1.00 0.00 H new ATOM 386 N GLU A 29 -8.016 5.499 -14.893 1.00 0.00 N ATOM 387 CA GLU A 29 -9.049 4.487 -15.079 1.00 0.00 C ATOM 388 C GLU A 29 -9.618 3.985 -13.752 1.00 0.00 C ATOM 389 O GLU A 29 -10.745 3.533 -13.591 1.00 0.00 O ATOM 390 CB GLU A 29 -8.459 3.322 -15.891 1.00 0.00 C ATOM 391 CG GLU A 29 -8.316 3.653 -17.379 1.00 0.00 C ATOM 392 CD GLU A 29 -7.566 2.553 -18.104 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.559 2.083 -17.572 1.00 0.00 O ATOM 394 OE2 GLU A 29 -8.002 2.140 -19.177 1.00 0.00 O ATOM 0 H GLU A 29 -7.087 5.248 -15.232 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.881 4.940 -15.619 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.482 3.060 -15.486 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.097 2.445 -15.777 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.303 3.782 -17.824 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.787 4.599 -17.497 1.00 0.00 H new ATOM 401 N TYR A 30 -8.757 4.033 -12.739 1.00 0.00 N ATOM 402 CA TYR A 30 -9.180 3.527 -11.436 1.00 0.00 C ATOM 403 C TYR A 30 -9.743 4.634 -10.565 1.00 0.00 C ATOM 404 O TYR A 30 -10.473 4.378 -9.613 1.00 0.00 O ATOM 405 CB TYR A 30 -7.992 2.850 -10.724 1.00 0.00 C ATOM 406 CG TYR A 30 -7.690 1.443 -11.197 1.00 0.00 C ATOM 407 CD1 TYR A 30 -7.932 1.019 -12.522 1.00 0.00 C ATOM 408 CD2 TYR A 30 -7.150 0.524 -10.280 1.00 0.00 C ATOM 409 CE1 TYR A 30 -7.633 -0.292 -12.917 1.00 0.00 C ATOM 410 CE2 TYR A 30 -6.844 -0.788 -10.676 1.00 0.00 C ATOM 411 CZ TYR A 30 -7.089 -1.200 -11.997 1.00 0.00 C ATOM 412 OH TYR A 30 -6.815 -2.493 -12.396 1.00 0.00 O ATOM 0 H TYR A 30 -7.806 4.399 -12.787 1.00 0.00 H new ATOM 0 HA TYR A 30 -9.971 2.796 -11.601 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.103 3.465 -10.865 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.195 2.823 -9.653 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.351 1.711 -13.237 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -6.969 0.830 -9.260 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.822 -0.604 -13.933 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.420 -1.481 -9.965 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.441 -2.996 -11.642 1.00 0.00 H new ATOM 422 N CYS A 31 -9.322 5.860 -10.875 1.00 0.00 N ATOM 423 CA CYS A 31 -9.667 7.019 -10.058 1.00 0.00 C ATOM 424 C CYS A 31 -10.773 7.872 -10.638 1.00 0.00 C ATOM 425 O CYS A 31 -11.305 8.721 -9.941 1.00 0.00 O ATOM 426 CB CYS A 31 -8.424 7.909 -9.838 1.00 0.00 C ATOM 427 SG CYS A 31 -7.989 8.081 -8.089 1.00 0.00 S ATOM 0 H CYS A 31 -8.742 6.074 -11.686 1.00 0.00 H new ATOM 0 HA CYS A 31 -10.032 6.612 -9.115 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.578 7.485 -10.379 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.610 8.896 -10.261 1.00 0.00 H new ATOM 432 N SER A 32 -11.080 7.678 -11.910 1.00 0.00 N ATOM 433 CA SER A 32 -12.068 8.513 -12.568 1.00 0.00 C ATOM 434 C SER A 32 -13.420 7.865 -12.442 1.00 0.00 C ATOM 435 O SER A 32 -13.549 6.643 -12.409 1.00 0.00 O ATOM 436 CB SER A 32 -11.658 8.757 -14.033 1.00 0.00 C ATOM 437 OG SER A 32 -10.442 9.498 -13.878 1.00 0.00 O ATOM 0 H SER A 32 -10.664 6.958 -12.501 1.00 0.00 H new ATOM 0 HA SER A 32 -12.124 9.491 -12.091 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.502 7.824 -14.575 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.413 9.321 -14.580 1.00 0.00 H new ATOM 0 HG SER A 32 -9.982 9.556 -14.741 1.00 0.00 H new ATOM 443 N PRO A 33 -14.462 8.714 -12.360 1.00 0.00 N ATOM 444 CA PRO A 33 -15.812 8.191 -12.268 1.00 0.00 C ATOM 445 C PRO A 33 -16.226 7.352 -13.459 1.00 0.00 C ATOM 446 O PRO A 33 -17.180 6.588 -13.371 1.00 0.00 O ATOM 447 CB PRO A 33 -16.719 9.420 -12.137 1.00 0.00 C ATOM 448 CG PRO A 33 -15.829 10.662 -12.301 1.00 0.00 C ATOM 449 CD PRO A 33 -14.376 10.176 -12.321 1.00 0.00 C ATOM 0 HA PRO A 33 -15.885 7.514 -11.417 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -17.501 9.404 -12.897 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -17.217 9.429 -11.167 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -16.071 11.190 -13.223 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -15.990 11.362 -11.481 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.843 10.563 -13.190 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.835 10.515 -11.438 1.00 0.00 H new ATOM 457 N ASP A 34 -15.491 7.516 -14.565 1.00 0.00 N ATOM 458 CA ASP A 34 -15.739 6.756 -15.784 1.00 0.00 C ATOM 459 C ASP A 34 -15.962 5.287 -15.493 1.00 0.00 C ATOM 460 O ASP A 34 -17.001 4.681 -15.730 1.00 0.00 O ATOM 461 CB ASP A 34 -14.554 6.948 -16.755 1.00 0.00 C ATOM 462 CG ASP A 34 -14.871 8.047 -17.739 1.00 0.00 C ATOM 463 OD1 ASP A 34 -15.845 7.898 -18.473 1.00 0.00 O ATOM 464 OD2 ASP A 34 -14.177 9.057 -17.740 1.00 0.00 O ATOM 0 H ASP A 34 -14.715 8.175 -14.635 1.00 0.00 H new ATOM 0 HA ASP A 34 -16.652 7.131 -16.246 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.651 7.197 -16.197 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.354 6.018 -17.287 1.00 0.00 H new ATOM 469 N HIS A 35 -14.937 4.718 -14.868 1.00 0.00 N ATOM 470 CA HIS A 35 -14.973 3.298 -14.545 1.00 0.00 C ATOM 471 C HIS A 35 -15.638 3.043 -13.212 1.00 0.00 C ATOM 472 O HIS A 35 -15.333 2.065 -12.531 1.00 0.00 O ATOM 473 CB HIS A 35 -13.552 2.719 -14.469 1.00 0.00 C ATOM 474 CG HIS A 35 -12.802 2.985 -15.752 1.00 0.00 C ATOM 475 ND1 HIS A 35 -12.445 2.027 -16.626 1.00 0.00 N ATOM 476 CD2 HIS A 35 -12.371 4.230 -16.263 1.00 0.00 C ATOM 477 CE1 HIS A 35 -11.820 2.651 -17.638 1.00 0.00 C ATOM 478 NE2 HIS A 35 -11.778 3.973 -17.436 1.00 0.00 N ATOM 0 H HIS A 35 -14.089 5.206 -14.580 1.00 0.00 H new ATOM 0 HA HIS A 35 -15.544 2.817 -15.340 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -13.017 3.163 -13.630 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.600 1.646 -14.285 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.495 5.197 -15.799 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.406 2.151 -18.501 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.367 4.663 -18.064 1.00 0.00 H new ATOM 486 N ASN A 36 -16.532 3.955 -12.820 1.00 0.00 N ATOM 487 CA ASN A 36 -17.232 3.863 -11.545 1.00 0.00 C ATOM 488 C ASN A 36 -16.255 3.632 -10.397 1.00 0.00 C ATOM 489 O ASN A 36 -16.196 2.565 -9.784 1.00 0.00 O ATOM 490 CB ASN A 36 -18.293 2.754 -11.599 1.00 0.00 C ATOM 491 CG ASN A 36 -18.961 2.505 -10.253 1.00 0.00 C ATOM 492 OD1 ASN A 36 -19.257 3.367 -9.437 1.00 0.00 O ATOM 493 ND2 ASN A 36 -19.189 1.234 -9.995 1.00 0.00 N ATOM 0 H ASN A 36 -16.787 4.771 -13.376 1.00 0.00 H new ATOM 0 HA ASN A 36 -17.736 4.812 -11.361 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -19.054 3.022 -12.332 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -17.828 1.830 -11.944 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -19.615 0.962 -9.109 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -18.939 0.522 -10.681 1.00 0.00 H new ATOM 500 N CYS A 37 -15.455 4.668 -10.129 1.00 0.00 N ATOM 501 CA CYS A 37 -14.515 4.552 -9.023 1.00 0.00 C ATOM 502 C CYS A 37 -15.234 4.170 -7.730 1.00 0.00 C ATOM 503 O CYS A 37 -16.344 4.593 -7.434 1.00 0.00 O ATOM 504 CB CYS A 37 -13.753 5.871 -8.843 1.00 0.00 C ATOM 505 SG CYS A 37 -14.867 7.279 -8.616 1.00 0.00 S ATOM 0 H CYS A 37 -15.439 5.553 -10.637 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.804 3.760 -9.257 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -13.091 5.791 -7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.122 6.046 -9.714 1.00 0.00 H new ATOM 510 N GLN A 38 -14.584 3.307 -6.948 1.00 0.00 N ATOM 511 CA GLN A 38 -15.208 2.894 -5.702 1.00 0.00 C ATOM 512 C GLN A 38 -15.022 3.966 -4.654 1.00 0.00 C ATOM 513 O GLN A 38 -15.966 4.519 -4.110 1.00 0.00 O ATOM 514 CB GLN A 38 -14.617 1.558 -5.212 1.00 0.00 C ATOM 515 CG GLN A 38 -14.751 0.436 -6.250 1.00 0.00 C ATOM 516 CD GLN A 38 -16.094 -0.241 -6.129 1.00 0.00 C ATOM 517 OE1 GLN A 38 -17.092 0.350 -5.754 1.00 0.00 O ATOM 518 NE2 GLN A 38 -16.109 -1.533 -6.386 1.00 0.00 N ATOM 0 H GLN A 38 -13.670 2.900 -7.145 1.00 0.00 H new ATOM 0 HA GLN A 38 -16.274 2.750 -5.878 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.564 1.699 -4.969 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -15.119 1.259 -4.292 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -14.633 0.845 -7.253 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -13.955 -0.295 -6.108 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -15.258 -2.001 -6.698 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -16.972 -2.066 -6.273 1.00 0.00 H new ATOM 527 N SER A 39 -13.745 4.207 -4.367 1.00 0.00 N ATOM 528 CA SER A 39 -13.403 5.138 -3.306 1.00 0.00 C ATOM 529 C SER A 39 -12.072 5.744 -3.681 1.00 0.00 C ATOM 530 O SER A 39 -11.434 5.281 -4.624 1.00 0.00 O ATOM 531 CB SER A 39 -13.276 4.419 -1.941 1.00 0.00 C ATOM 532 OG SER A 39 -14.106 3.245 -1.878 1.00 0.00 O ATOM 0 H SER A 39 -12.950 3.780 -4.843 1.00 0.00 H new ATOM 0 HA SER A 39 -14.183 5.892 -3.202 1.00 0.00 H new ATOM 0 HB2 SER A 39 -12.236 4.139 -1.773 1.00 0.00 H new ATOM 0 HB3 SER A 39 -13.555 5.105 -1.141 1.00 0.00 H new ATOM 0 HG SER A 39 -14.000 2.816 -1.003 1.00 0.00 H new ATOM 538 N ASN A 40 -11.649 6.751 -2.901 1.00 0.00 N ATOM 539 CA ASN A 40 -10.382 7.426 -3.199 1.00 0.00 C ATOM 540 C ASN A 40 -10.389 8.019 -4.606 1.00 0.00 C ATOM 541 O ASN A 40 -9.400 8.061 -5.322 1.00 0.00 O ATOM 542 CB ASN A 40 -9.203 6.447 -3.051 1.00 0.00 C ATOM 543 CG ASN A 40 -7.892 7.177 -2.965 1.00 0.00 C ATOM 544 OD1 ASN A 40 -7.503 7.535 -1.872 1.00 0.00 O ATOM 545 ND2 ASN A 40 -7.231 7.383 -4.092 1.00 0.00 N ATOM 0 H ASN A 40 -12.149 7.105 -2.085 1.00 0.00 H new ATOM 0 HA ASN A 40 -10.264 8.240 -2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -9.342 5.840 -2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -9.186 5.764 -3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.335 7.870 -4.076 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.617 7.055 -4.977 1.00 0.00 H new ATOM 552 N CYS A 41 -11.591 8.387 -5.033 1.00 0.00 N ATOM 553 CA CYS A 41 -11.718 8.916 -6.379 1.00 0.00 C ATOM 554 C CYS A 41 -11.067 10.283 -6.376 1.00 0.00 C ATOM 555 O CYS A 41 -10.970 10.904 -5.328 1.00 0.00 O ATOM 556 CB CYS A 41 -13.212 8.970 -6.733 1.00 0.00 C ATOM 557 SG CYS A 41 -13.584 8.859 -8.499 1.00 0.00 S ATOM 0 H CYS A 41 -12.454 8.332 -4.493 1.00 0.00 H new ATOM 0 HA CYS A 41 -11.228 8.298 -7.132 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -13.722 8.156 -6.218 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.628 9.901 -6.347 1.00 0.00 H new ATOM 562 N LYS A 42 -10.579 10.691 -7.547 1.00 0.00 N ATOM 563 CA LYS A 42 -10.036 12.040 -7.660 1.00 0.00 C ATOM 564 C LYS A 42 -11.101 13.052 -7.274 1.00 0.00 C ATOM 565 O LYS A 42 -12.233 12.882 -7.716 1.00 0.00 O ATOM 566 CB LYS A 42 -9.659 12.311 -9.132 1.00 0.00 C ATOM 567 CG LYS A 42 -8.244 12.863 -9.290 1.00 0.00 C ATOM 568 CD LYS A 42 -8.046 13.480 -10.677 1.00 0.00 C ATOM 569 CE LYS A 42 -8.112 15.010 -10.577 1.00 0.00 C ATOM 570 NZ LYS A 42 -8.199 15.609 -11.893 1.00 0.00 N ATOM 0 H LYS A 42 -10.548 10.131 -8.399 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.167 12.127 -7.008 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.748 11.386 -9.701 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -10.370 13.018 -9.560 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.056 13.615 -8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.519 12.064 -9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.084 13.174 -11.088 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.814 13.117 -11.360 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.977 15.303 -9.981 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.228 15.384 -10.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.243 16.644 -11.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.361 15.346 -12.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.056 15.268 -12.374 1.00 0.00 H new