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 32 SER OG : rot 81:sc= 0.451 USER MOD Set 1.2: A 42 LYS NZ :NH3+ -122:sc= -0.264 (180deg=-1.08) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.0176 X(o=0.11,f=0.0056) USER MOD Set 2.2: A 24 CYS SG : rot 126:sc= 0.124 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc=-0.00708 X(o=-0.0071,f=-0.042) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -112:sc= 0.54 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0.0519 X(o=0.052,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.818 K(o=-0.82,f=-5.7!) USER MOD Single : A 39 SER OG : rot 110:sc= -0.781 USER MOD Single : A 40 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 -8.636 -6.607 -3.709 1.00 0.00 N ATOM 19 CA GLN A 2 -7.754 -5.612 -3.120 1.00 0.00 C ATOM 20 C GLN A 2 -8.567 -4.536 -2.441 1.00 0.00 C ATOM 21 O GLN A 2 -8.166 -4.000 -1.424 1.00 0.00 O ATOM 22 CB GLN A 2 -6.826 -5.043 -4.208 1.00 0.00 C ATOM 23 CG GLN A 2 -5.416 -5.658 -4.144 1.00 0.00 C ATOM 24 CD GLN A 2 -4.668 -5.098 -2.947 1.00 0.00 C ATOM 25 OE1 GLN A 2 -4.706 -3.910 -2.677 1.00 0.00 O ATOM 26 NE2 GLN A 2 -3.993 -5.968 -2.217 1.00 0.00 N ATOM 0 HA GLN A 2 -7.128 -6.072 -2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.260 -5.233 -5.190 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.755 -3.961 -4.094 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.485 -6.743 -4.067 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.871 -5.438 -5.062 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.986 -6.954 -2.476 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.479 -5.653 -1.394 1.00 0.00 H new ATOM 35 N CYS A 3 -9.718 -4.209 -3.038 1.00 0.00 N ATOM 36 CA CYS A 3 -10.503 -3.115 -2.483 1.00 0.00 C ATOM 37 C CYS A 3 -11.889 -3.165 -3.077 1.00 0.00 C ATOM 38 O CYS A 3 -12.200 -3.969 -3.944 1.00 0.00 O ATOM 39 CB CYS A 3 -9.784 -1.772 -2.764 1.00 0.00 C ATOM 40 SG CYS A 3 -10.756 -0.242 -2.593 1.00 0.00 S ATOM 0 H CYS A 3 -10.108 -4.663 -3.864 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.599 -3.209 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.928 -1.703 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.390 -1.808 -3.780 1.00 0.00 H new ATOM 45 N GLY A 4 -12.738 -2.266 -2.589 1.00 0.00 N ATOM 46 CA GLY A 4 -14.083 -2.180 -3.121 1.00 0.00 C ATOM 47 C GLY A 4 -14.991 -3.122 -2.384 1.00 0.00 C ATOM 48 O GLY A 4 -14.598 -3.918 -1.538 1.00 0.00 O ATOM 0 H GLY A 4 -12.522 -1.604 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.454 -1.159 -3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.078 -2.424 -4.183 1.00 0.00 H new ATOM 52 N ARG A 5 -16.274 -3.043 -2.744 1.00 0.00 N ATOM 53 CA ARG A 5 -17.235 -3.954 -2.122 1.00 0.00 C ATOM 54 C ARG A 5 -16.888 -5.423 -2.345 1.00 0.00 C ATOM 55 O ARG A 5 -17.320 -6.305 -1.623 1.00 0.00 O ATOM 56 CB ARG A 5 -18.646 -3.654 -2.653 1.00 0.00 C ATOM 57 CG ARG A 5 -19.679 -3.407 -1.540 1.00 0.00 C ATOM 58 CD ARG A 5 -21.027 -2.903 -2.084 1.00 0.00 C ATOM 59 NE ARG A 5 -21.125 -3.149 -3.523 1.00 0.00 N ATOM 60 CZ ARG A 5 -21.991 -2.463 -4.263 1.00 0.00 C ATOM 61 NH1 ARG A 5 -23.279 -2.755 -4.153 1.00 0.00 N ATOM 62 NH2 ARG A 5 -21.538 -1.512 -5.076 1.00 0.00 N ATOM 0 H ARG A 5 -16.658 -2.392 -3.429 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.196 -3.784 -1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -18.604 -2.778 -3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -18.979 -4.489 -3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -19.838 -4.332 -0.986 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -19.280 -2.677 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.845 -3.405 -1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -21.130 -1.837 -1.884 1.00 0.00 H new ATOM 0 HE ARG A 5 -20.527 -3.850 -3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -23.583 -3.489 -3.513 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -23.967 -2.246 -4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -20.538 -1.317 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -22.191 -0.978 -5.650 1.00 0.00 H new ATOM 76 N GLN A 6 -16.081 -5.654 -3.379 1.00 0.00 N ATOM 77 CA GLN A 6 -15.665 -6.996 -3.746 1.00 0.00 C ATOM 78 C GLN A 6 -14.442 -7.456 -2.960 1.00 0.00 C ATOM 79 O GLN A 6 -13.569 -8.143 -3.476 1.00 0.00 O ATOM 80 CB GLN A 6 -15.338 -6.995 -5.243 1.00 0.00 C ATOM 81 CG GLN A 6 -16.460 -6.355 -6.077 1.00 0.00 C ATOM 82 CD GLN A 6 -16.445 -6.891 -7.487 1.00 0.00 C ATOM 83 OE1 GLN A 6 -16.686 -8.061 -7.714 1.00 0.00 O ATOM 84 NE2 GLN A 6 -16.168 -6.026 -8.447 1.00 0.00 N ATOM 0 H GLN A 6 -15.703 -4.920 -3.978 1.00 0.00 H new ATOM 0 HA GLN A 6 -16.475 -7.688 -3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.407 -6.453 -5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.175 -8.019 -5.579 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.426 -6.559 -5.615 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.337 -5.272 -6.092 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.971 -5.052 -8.215 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.151 -6.332 -9.420 1.00 0.00 H new ATOM 93 N ALA A 7 -14.384 -6.993 -1.715 1.00 0.00 N ATOM 94 CA ALA A 7 -13.274 -7.326 -0.835 1.00 0.00 C ATOM 95 C ALA A 7 -13.634 -7.061 0.618 1.00 0.00 C ATOM 96 O ALA A 7 -12.785 -6.963 1.491 1.00 0.00 O ATOM 97 CB ALA A 7 -12.049 -6.476 -1.201 1.00 0.00 C ATOM 0 H ALA A 7 -15.091 -6.389 -1.296 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.051 -8.386 -0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.220 -6.729 -0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.763 -6.676 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.293 -5.419 -1.090 1.00 0.00 H new ATOM 103 N GLY A 8 -14.936 -6.870 0.870 1.00 0.00 N ATOM 104 CA GLY A 8 -15.315 -6.562 2.245 1.00 0.00 C ATOM 105 C GLY A 8 -15.078 -5.112 2.612 1.00 0.00 C ATOM 106 O GLY A 8 -15.090 -4.727 3.770 1.00 0.00 O ATOM 0 H GLY A 8 -15.694 -6.919 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.369 -6.800 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.749 -7.200 2.924 1.00 0.00 H new ATOM 110 N GLY A 9 -14.873 -4.278 1.583 1.00 0.00 N ATOM 111 CA GLY A 9 -14.638 -2.866 1.866 1.00 0.00 C ATOM 112 C GLY A 9 -13.220 -2.587 2.311 1.00 0.00 C ATOM 113 O GLY A 9 -12.932 -1.687 3.089 1.00 0.00 O ATOM 0 H GLY A 9 -14.865 -4.542 0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.856 -2.280 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.329 -2.535 2.641 1.00 0.00 H new ATOM 117 N LYS A 10 -12.304 -3.387 1.763 1.00 0.00 N ATOM 118 CA LYS A 10 -10.906 -3.217 2.117 1.00 0.00 C ATOM 119 C LYS A 10 -10.280 -2.083 1.319 1.00 0.00 C ATOM 120 O LYS A 10 -9.571 -2.291 0.348 1.00 0.00 O ATOM 121 CB LYS A 10 -10.156 -4.525 1.838 1.00 0.00 C ATOM 122 CG LYS A 10 -8.745 -4.511 2.430 1.00 0.00 C ATOM 123 CD LYS A 10 -7.977 -5.779 2.061 1.00 0.00 C ATOM 124 CE LYS A 10 -6.978 -6.166 3.149 1.00 0.00 C ATOM 125 NZ LYS A 10 -7.669 -6.926 4.186 1.00 0.00 N ATOM 0 H LYS A 10 -12.500 -4.133 1.095 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.837 -2.967 3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.717 -5.361 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.097 -4.687 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.204 -3.637 2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.804 -4.421 3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.679 -6.598 1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.450 -5.625 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.170 -6.761 2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.524 -5.272 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.993 -7.192 4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.425 -6.343 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.082 -7.785 3.770 1.00 0.00 H new ATOM 139 N LEU A 11 -10.565 -0.859 1.732 1.00 0.00 N ATOM 140 CA LEU A 11 -9.919 0.262 1.060 1.00 0.00 C ATOM 141 C LEU A 11 -8.396 0.166 1.099 1.00 0.00 C ATOM 142 O LEU A 11 -7.789 -0.403 1.998 1.00 0.00 O ATOM 143 CB LEU A 11 -10.372 1.564 1.721 1.00 0.00 C ATOM 144 CG LEU A 11 -11.791 1.947 1.300 1.00 0.00 C ATOM 145 CD1 LEU A 11 -12.526 2.692 2.413 1.00 0.00 C ATOM 146 CD2 LEU A 11 -11.733 2.819 0.059 1.00 0.00 C ATOM 0 H LEU A 11 -11.205 -0.619 2.489 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.214 0.239 0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.331 1.456 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.684 2.366 1.454 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.340 1.029 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.531 2.948 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.589 2.056 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.983 3.604 2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.745 3.092 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.162 3.722 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.250 2.270 -0.749 1.00 0.00 H new ATOM 210 N LEU A 16 -3.358 4.611 -3.565 1.00 0.00 N ATOM 211 CA LEU A 16 -3.826 4.224 -4.892 1.00 0.00 C ATOM 212 C LEU A 16 -5.309 4.499 -5.023 1.00 0.00 C ATOM 213 O LEU A 16 -6.018 4.716 -4.050 1.00 0.00 O ATOM 214 CB LEU A 16 -3.640 2.713 -5.092 1.00 0.00 C ATOM 215 CG LEU A 16 -2.167 2.287 -5.092 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.945 1.144 -4.100 1.00 0.00 C ATOM 217 CD2 LEU A 16 -1.747 1.872 -6.505 1.00 0.00 C ATOM 0 HA LEU A 16 -3.256 4.793 -5.626 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.167 2.180 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.098 2.418 -6.036 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.551 3.130 -4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.895 0.852 -4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.220 1.473 -3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.562 0.291 -4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.700 1.570 -6.499 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.363 1.037 -6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.879 2.713 -7.186 1.00 0.00 H new ATOM 229 N CYS A 17 -5.764 4.329 -6.263 1.00 0.00 N ATOM 230 CA CYS A 17 -7.138 4.554 -6.652 1.00 0.00 C ATOM 231 C CYS A 17 -7.858 3.214 -6.776 1.00 0.00 C ATOM 232 O CYS A 17 -7.371 2.273 -7.394 1.00 0.00 O ATOM 233 CB CYS A 17 -7.141 5.238 -8.023 1.00 0.00 C ATOM 234 SG CYS A 17 -6.148 6.742 -8.119 1.00 0.00 S ATOM 0 H CYS A 17 -5.169 4.025 -7.034 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.640 5.172 -5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.776 4.530 -8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.169 5.480 -8.290 1.00 0.00 H new ATOM 239 N CYS A 18 -9.042 3.120 -6.170 1.00 0.00 N ATOM 240 CA CYS A 18 -9.811 1.873 -6.264 1.00 0.00 C ATOM 241 C CYS A 18 -10.836 1.942 -7.396 1.00 0.00 C ATOM 242 O CYS A 18 -11.720 2.795 -7.399 1.00 0.00 O ATOM 243 CB CYS A 18 -10.600 1.666 -4.969 1.00 0.00 C ATOM 244 SG CYS A 18 -9.611 1.178 -3.526 1.00 0.00 S ATOM 0 H CYS A 18 -9.480 3.863 -5.626 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.105 1.063 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.126 2.591 -4.732 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.359 0.903 -5.143 1.00 0.00 H new ATOM 249 N SER A 19 -10.739 0.975 -8.317 1.00 0.00 N ATOM 250 CA SER A 19 -11.676 0.931 -9.436 1.00 0.00 C ATOM 251 C SER A 19 -12.963 0.208 -9.049 1.00 0.00 C ATOM 252 O SER A 19 -13.043 -0.468 -8.034 1.00 0.00 O ATOM 253 CB SER A 19 -11.002 0.195 -10.618 1.00 0.00 C ATOM 254 OG SER A 19 -10.991 -1.230 -10.427 1.00 0.00 O ATOM 0 H SER A 19 -10.039 0.233 -8.309 1.00 0.00 H new ATOM 0 HA SER A 19 -11.936 1.951 -9.720 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.529 0.433 -11.542 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.979 0.554 -10.733 1.00 0.00 H new ATOM 0 HG SER A 19 -10.559 -1.660 -11.195 1.00 0.00 H new ATOM 260 N GLN A 20 -13.943 0.240 -9.961 1.00 0.00 N ATOM 261 CA GLN A 20 -15.186 -0.507 -9.737 1.00 0.00 C ATOM 262 C GLN A 20 -14.973 -1.996 -9.478 1.00 0.00 C ATOM 263 O GLN A 20 -15.592 -2.647 -8.639 1.00 0.00 O ATOM 264 CB GLN A 20 -16.136 -0.295 -10.942 1.00 0.00 C ATOM 265 CG GLN A 20 -16.714 -1.582 -11.576 1.00 0.00 C ATOM 266 CD GLN A 20 -17.687 -1.258 -12.673 1.00 0.00 C ATOM 267 OE1 GLN A 20 -17.414 -0.477 -13.561 1.00 0.00 O ATOM 268 NE2 GLN A 20 -18.852 -1.875 -12.594 1.00 0.00 N ATOM 0 H GLN A 20 -13.903 0.760 -10.838 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.633 -0.112 -8.825 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.966 0.334 -10.620 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.598 0.257 -11.712 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.902 -2.190 -11.975 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -17.211 -2.176 -10.809 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -19.035 -2.523 -11.828 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -19.569 -1.703 -13.299 1.00 0.00 H new ATOM 277 N TRP A 21 -14.063 -2.530 -10.294 1.00 0.00 N ATOM 278 CA TRP A 21 -13.711 -3.946 -10.258 1.00 0.00 C ATOM 279 C TRP A 21 -13.222 -4.398 -8.892 1.00 0.00 C ATOM 280 O TRP A 21 -13.090 -5.580 -8.617 1.00 0.00 O ATOM 281 CB TRP A 21 -12.642 -4.247 -11.326 1.00 0.00 C ATOM 282 CG TRP A 21 -13.133 -3.779 -12.680 1.00 0.00 C ATOM 283 CD1 TRP A 21 -13.026 -2.477 -13.233 1.00 0.00 C ATOM 284 CD2 TRP A 21 -13.817 -4.568 -13.611 1.00 0.00 C ATOM 285 NE1 TRP A 21 -13.616 -2.434 -14.451 1.00 0.00 N ATOM 286 CE2 TRP A 21 -14.121 -3.676 -14.751 1.00 0.00 C ATOM 287 CE3 TRP A 21 -14.217 -5.910 -13.634 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -14.808 -4.204 -15.855 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -14.905 -6.399 -14.756 1.00 0.00 C ATOM 290 CH2 TRP A 21 -15.194 -5.559 -15.850 1.00 0.00 C ATOM 0 H TRP A 21 -13.552 -1.994 -10.995 1.00 0.00 H new ATOM 0 HA TRP A 21 -14.621 -4.507 -10.471 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.708 -3.745 -11.073 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.431 -5.316 -11.354 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.543 -1.640 -12.751 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -13.676 -1.611 -15.050 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -13.999 -6.560 -12.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -15.039 -3.576 -16.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -15.217 -7.433 -14.781 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.722 -5.962 -16.702 1.00 0.00 H new ATOM 301 N GLY A 22 -12.961 -3.421 -8.025 1.00 0.00 N ATOM 302 CA GLY A 22 -12.519 -3.733 -6.687 1.00 0.00 C ATOM 303 C GLY A 22 -11.040 -4.043 -6.649 1.00 0.00 C ATOM 304 O GLY A 22 -10.548 -4.971 -5.996 1.00 0.00 O ATOM 0 H GLY A 22 -13.049 -2.426 -8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.732 -2.892 -6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.080 -4.587 -6.307 1.00 0.00 H new ATOM 308 N TRP A 23 -10.312 -3.218 -7.418 1.00 0.00 N ATOM 309 CA TRP A 23 -8.874 -3.412 -7.517 1.00 0.00 C ATOM 310 C TRP A 23 -8.173 -2.077 -7.378 1.00 0.00 C ATOM 311 O TRP A 23 -8.605 -1.075 -7.929 1.00 0.00 O ATOM 312 CB TRP A 23 -8.549 -4.064 -8.874 1.00 0.00 C ATOM 313 CG TRP A 23 -8.927 -5.528 -8.813 1.00 0.00 C ATOM 314 CD1 TRP A 23 -10.115 -6.140 -9.268 1.00 0.00 C ATOM 315 CD2 TRP A 23 -8.127 -6.540 -8.280 1.00 0.00 C ATOM 316 NE1 TRP A 23 -10.092 -7.476 -9.023 1.00 0.00 N ATOM 317 CE2 TRP A 23 -8.909 -7.792 -8.391 1.00 0.00 C ATOM 318 CE3 TRP A 23 -6.872 -6.536 -7.664 1.00 0.00 C ATOM 319 CZ2 TRP A 23 -8.321 -8.991 -7.953 1.00 0.00 C ATOM 320 CZ3 TRP A 23 -6.322 -7.752 -7.233 1.00 0.00 C ATOM 321 CH2 TRP A 23 -7.050 -8.956 -7.341 1.00 0.00 C ATOM 0 H TRP A 23 -10.687 -2.439 -7.959 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.526 -4.067 -6.719 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.097 -3.565 -9.673 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.488 -3.957 -9.100 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.931 -5.617 -9.746 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.830 -8.137 -9.267 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.334 -5.610 -7.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.837 -9.931 -8.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.327 -7.767 -6.813 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.626 -9.868 -6.948 1.00 0.00 H new ATOM 332 N CYS A 24 -7.078 -2.086 -6.608 1.00 0.00 N ATOM 333 CA CYS A 24 -6.287 -0.868 -6.453 1.00 0.00 C ATOM 334 C CYS A 24 -5.373 -0.678 -7.658 1.00 0.00 C ATOM 335 O CYS A 24 -4.836 -1.635 -8.198 1.00 0.00 O ATOM 336 CB CYS A 24 -5.412 -0.956 -5.189 1.00 0.00 C ATOM 337 SG CYS A 24 -6.343 -1.067 -3.637 1.00 0.00 S ATOM 0 H CYS A 24 -6.730 -2.898 -6.098 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.975 -0.026 -6.370 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.763 -1.828 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.765 -0.080 -5.148 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.951 -2.112 -2.970 1.00 0.00 H new ATOM 342 N GLY A 25 -5.184 0.581 -8.045 1.00 0.00 N ATOM 343 CA GLY A 25 -4.306 0.905 -9.166 1.00 0.00 C ATOM 344 C GLY A 25 -4.170 2.404 -9.240 1.00 0.00 C ATOM 345 O GLY A 25 -4.900 3.110 -8.574 1.00 0.00 O ATOM 0 H GLY A 25 -5.623 1.388 -7.603 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.329 0.441 -9.030 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.718 0.514 -10.097 1.00 0.00 H new ATOM 349 N SER A 26 -3.221 2.904 -10.028 1.00 0.00 N ATOM 350 CA SER A 26 -2.996 4.353 -10.090 1.00 0.00 C ATOM 351 C SER A 26 -3.170 4.807 -11.530 1.00 0.00 C ATOM 352 O SER A 26 -2.240 5.248 -12.192 1.00 0.00 O ATOM 353 CB SER A 26 -1.580 4.671 -9.563 1.00 0.00 C ATOM 354 OG SER A 26 -1.326 6.076 -9.523 1.00 0.00 O ATOM 0 H SER A 26 -2.607 2.346 -10.621 1.00 0.00 H new ATOM 0 HA SER A 26 -3.714 4.886 -9.467 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.463 4.253 -8.563 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.839 4.187 -10.199 1.00 0.00 H new ATOM 0 HG SER A 26 -0.421 6.235 -9.183 1.00 0.00 H new ATOM 360 N THR A 27 -4.387 4.638 -12.034 1.00 0.00 N ATOM 361 CA THR A 27 -4.627 5.039 -13.411 1.00 0.00 C ATOM 362 C THR A 27 -5.842 5.937 -13.430 1.00 0.00 C ATOM 363 O THR A 27 -6.674 5.923 -12.524 1.00 0.00 O ATOM 364 CB THR A 27 -4.804 3.775 -14.281 1.00 0.00 C ATOM 365 OG1 THR A 27 -6.078 3.221 -13.994 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.830 2.646 -13.909 1.00 0.00 C ATOM 0 H THR A 27 -5.187 4.245 -11.537 1.00 0.00 H new ATOM 0 HA THR A 27 -3.787 5.596 -13.825 1.00 0.00 H new ATOM 0 HB THR A 27 -4.651 4.089 -15.313 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.965 2.360 -13.540 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.005 1.786 -14.556 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.805 2.993 -14.036 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.988 2.356 -12.870 1.00 0.00 H new ATOM 374 N ASP A 28 -5.990 6.653 -14.540 1.00 0.00 N ATOM 375 CA ASP A 28 -7.199 7.433 -14.695 1.00 0.00 C ATOM 376 C ASP A 28 -8.439 6.563 -14.661 1.00 0.00 C ATOM 377 O ASP A 28 -9.467 6.975 -14.170 1.00 0.00 O ATOM 378 CB ASP A 28 -7.133 8.304 -15.963 1.00 0.00 C ATOM 379 CG ASP A 28 -6.443 9.632 -15.671 1.00 0.00 C ATOM 380 OD1 ASP A 28 -5.623 9.707 -14.764 1.00 0.00 O ATOM 381 OD2 ASP A 28 -6.782 10.643 -16.269 1.00 0.00 O ATOM 0 H ASP A 28 -5.321 6.707 -15.308 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.273 8.107 -13.841 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.593 7.773 -16.747 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.140 8.487 -16.337 1.00 0.00 H new ATOM 386 N GLU A 29 -8.330 5.334 -15.128 1.00 0.00 N ATOM 387 CA GLU A 29 -9.507 4.467 -15.122 1.00 0.00 C ATOM 388 C GLU A 29 -9.888 3.987 -13.724 1.00 0.00 C ATOM 389 O GLU A 29 -11.015 3.633 -13.403 1.00 0.00 O ATOM 390 CB GLU A 29 -9.226 3.289 -16.050 1.00 0.00 C ATOM 391 CG GLU A 29 -8.792 3.775 -17.442 1.00 0.00 C ATOM 392 CD GLU A 29 -8.275 2.615 -18.240 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.264 2.058 -17.817 1.00 0.00 O ATOM 394 OE2 GLU A 29 -8.882 2.272 -19.247 1.00 0.00 O ATOM 0 H GLU A 29 -7.477 4.919 -15.504 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.365 5.039 -15.474 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.445 2.661 -15.620 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.119 2.671 -16.139 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.635 4.237 -17.956 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.019 4.538 -17.348 1.00 0.00 H new ATOM 401 N TYR A 30 -8.874 3.970 -12.864 1.00 0.00 N ATOM 402 CA TYR A 30 -9.079 3.506 -11.503 1.00 0.00 C ATOM 403 C TYR A 30 -9.485 4.650 -10.595 1.00 0.00 C ATOM 404 O TYR A 30 -9.997 4.431 -9.505 1.00 0.00 O ATOM 405 CB TYR A 30 -7.791 2.835 -10.980 1.00 0.00 C ATOM 406 CG TYR A 30 -7.635 1.396 -11.427 1.00 0.00 C ATOM 407 CD1 TYR A 30 -7.749 1.025 -12.782 1.00 0.00 C ATOM 408 CD2 TYR A 30 -7.366 0.397 -10.475 1.00 0.00 C ATOM 409 CE1 TYR A 30 -7.572 -0.304 -13.185 1.00 0.00 C ATOM 410 CE2 TYR A 30 -7.192 -0.939 -10.870 1.00 0.00 C ATOM 411 CZ TYR A 30 -7.293 -1.291 -12.228 1.00 0.00 C ATOM 412 OH TYR A 30 -7.127 -2.601 -12.632 1.00 0.00 O ATOM 0 H TYR A 30 -7.923 4.266 -13.082 1.00 0.00 H new ATOM 0 HA TYR A 30 -9.888 2.775 -11.504 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -6.928 3.408 -11.320 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.789 2.871 -9.891 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -7.977 1.778 -13.522 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.293 0.660 -9.430 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.650 -0.568 -14.229 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.980 -1.697 -10.130 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.938 -3.163 -11.851 1.00 0.00 H new ATOM 422 N CYS A 31 -9.205 5.875 -11.051 1.00 0.00 N ATOM 423 CA CYS A 31 -9.407 7.058 -10.218 1.00 0.00 C ATOM 424 C CYS A 31 -10.523 7.958 -10.714 1.00 0.00 C ATOM 425 O CYS A 31 -11.331 8.467 -9.957 1.00 0.00 O ATOM 426 CB CYS A 31 -8.087 7.849 -10.128 1.00 0.00 C ATOM 427 SG CYS A 31 -7.591 8.141 -8.416 1.00 0.00 S ATOM 0 H CYS A 31 -8.841 6.070 -11.984 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.712 6.709 -9.231 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.300 7.301 -10.645 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.201 8.804 -10.641 1.00 0.00 H new ATOM 432 N SER A 32 -10.544 8.184 -12.020 1.00 0.00 N ATOM 433 CA SER A 32 -11.536 9.070 -12.618 1.00 0.00 C ATOM 434 C SER A 32 -12.943 8.538 -12.365 1.00 0.00 C ATOM 435 O SER A 32 -13.211 7.356 -12.560 1.00 0.00 O ATOM 436 CB SER A 32 -11.268 9.214 -14.132 1.00 0.00 C ATOM 437 OG SER A 32 -9.925 9.718 -14.258 1.00 0.00 O ATOM 0 H SER A 32 -9.890 7.769 -12.684 1.00 0.00 H new ATOM 0 HA SER A 32 -11.458 10.054 -12.157 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.372 8.254 -14.638 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.984 9.896 -14.591 1.00 0.00 H new ATOM 0 HG SER A 32 -9.288 8.980 -14.159 1.00 0.00 H new ATOM 443 N PRO A 33 -13.855 9.430 -11.930 1.00 0.00 N ATOM 444 CA PRO A 33 -15.216 8.998 -11.652 1.00 0.00 C ATOM 445 C PRO A 33 -15.938 8.443 -12.860 1.00 0.00 C ATOM 446 O PRO A 33 -16.902 7.710 -12.717 1.00 0.00 O ATOM 447 CB PRO A 33 -15.939 10.238 -11.112 1.00 0.00 C ATOM 448 CG PRO A 33 -14.968 11.422 -11.243 1.00 0.00 C ATOM 449 CD PRO A 33 -13.615 10.852 -11.685 1.00 0.00 C ATOM 0 HA PRO A 33 -15.201 8.173 -10.940 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -16.853 10.426 -11.675 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -16.229 10.092 -10.072 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -15.338 12.144 -11.971 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.872 11.948 -10.293 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.254 11.350 -12.585 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.857 10.996 -10.915 1.00 0.00 H new ATOM 457 N ASP A 34 -15.435 8.806 -14.045 1.00 0.00 N ATOM 458 CA ASP A 34 -16.011 8.345 -15.304 1.00 0.00 C ATOM 459 C ASP A 34 -16.185 6.835 -15.340 1.00 0.00 C ATOM 460 O ASP A 34 -17.198 6.270 -15.725 1.00 0.00 O ATOM 461 CB ASP A 34 -15.116 8.809 -16.477 1.00 0.00 C ATOM 462 CG ASP A 34 -15.804 9.885 -17.278 1.00 0.00 C ATOM 463 OD1 ASP A 34 -16.019 10.959 -16.721 1.00 0.00 O ATOM 464 OD2 ASP A 34 -16.116 9.647 -18.439 1.00 0.00 O ATOM 0 H ASP A 34 -14.628 9.420 -14.154 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.005 8.782 -15.397 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.168 9.185 -16.091 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.884 7.961 -17.121 1.00 0.00 H new ATOM 469 N HIS A 35 -15.131 6.171 -14.864 1.00 0.00 N ATOM 470 CA HIS A 35 -15.144 4.711 -14.852 1.00 0.00 C ATOM 471 C HIS A 35 -15.758 4.152 -13.580 1.00 0.00 C ATOM 472 O HIS A 35 -15.572 2.990 -13.232 1.00 0.00 O ATOM 473 CB HIS A 35 -13.710 4.177 -14.956 1.00 0.00 C ATOM 474 CG HIS A 35 -13.191 4.332 -16.364 1.00 0.00 C ATOM 475 ND1 HIS A 35 -13.042 3.299 -17.211 1.00 0.00 N ATOM 476 CD2 HIS A 35 -12.787 5.511 -17.028 1.00 0.00 C ATOM 477 CE1 HIS A 35 -12.560 3.809 -18.355 1.00 0.00 C ATOM 478 NE2 HIS A 35 -12.402 5.141 -18.263 1.00 0.00 N ATOM 0 H HIS A 35 -14.285 6.604 -14.494 1.00 0.00 H new ATOM 0 HA HIS A 35 -15.747 4.394 -15.703 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -13.064 4.715 -14.262 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.685 3.127 -14.666 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.787 6.513 -16.624 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.329 3.226 -19.234 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.054 5.759 -18.996 1.00 0.00 H new ATOM 486 N ASN A 36 -16.483 5.001 -12.857 1.00 0.00 N ATOM 487 CA ASN A 36 -17.170 4.582 -11.645 1.00 0.00 C ATOM 488 C ASN A 36 -16.198 4.341 -10.504 1.00 0.00 C ATOM 489 O ASN A 36 -16.242 3.309 -9.828 1.00 0.00 O ATOM 490 CB ASN A 36 -18.012 3.313 -11.890 1.00 0.00 C ATOM 491 CG ASN A 36 -19.248 3.277 -11.030 1.00 0.00 C ATOM 492 OD1 ASN A 36 -20.303 3.788 -11.360 1.00 0.00 O ATOM 493 ND2 ASN A 36 -19.125 2.635 -9.886 1.00 0.00 N ATOM 0 H ASN A 36 -16.608 5.985 -13.093 1.00 0.00 H new ATOM 0 HA ASN A 36 -17.836 5.397 -11.362 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -18.300 3.267 -12.940 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -17.404 2.431 -11.688 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -19.923 2.558 -9.256 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -18.231 2.215 -9.631 1.00 0.00 H new ATOM 500 N CYS A 37 -15.288 5.315 -10.313 1.00 0.00 N ATOM 501 CA CYS A 37 -14.317 5.189 -9.218 1.00 0.00 C ATOM 502 C CYS A 37 -15.006 4.827 -7.907 1.00 0.00 C ATOM 503 O CYS A 37 -16.101 5.283 -7.605 1.00 0.00 O ATOM 504 CB CYS A 37 -13.514 6.486 -9.032 1.00 0.00 C ATOM 505 SG CYS A 37 -14.472 7.847 -8.315 1.00 0.00 S ATOM 0 H CYS A 37 -15.207 6.161 -10.877 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.632 4.386 -9.491 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.656 6.282 -8.391 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.122 6.801 -9.999 1.00 0.00 H new ATOM 510 N GLN A 38 -14.358 3.955 -7.134 1.00 0.00 N ATOM 511 CA GLN A 38 -14.986 3.544 -5.886 1.00 0.00 C ATOM 512 C GLN A 38 -14.550 4.441 -4.752 1.00 0.00 C ATOM 513 O GLN A 38 -15.327 4.774 -3.868 1.00 0.00 O ATOM 514 CB GLN A 38 -14.665 2.062 -5.602 1.00 0.00 C ATOM 515 CG GLN A 38 -15.860 1.145 -5.895 1.00 0.00 C ATOM 516 CD GLN A 38 -15.447 -0.305 -5.778 1.00 0.00 C ATOM 517 OE1 GLN A 38 -14.289 -0.658 -5.657 1.00 0.00 O ATOM 518 NE2 GLN A 38 -16.431 -1.184 -5.793 1.00 0.00 N ATOM 0 H GLN A 38 -13.448 3.540 -7.336 1.00 0.00 H new ATOM 0 HA GLN A 38 -16.068 3.642 -5.977 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.814 1.753 -6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -14.369 1.949 -4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -16.670 1.357 -5.197 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -16.242 1.342 -6.897 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -17.395 -0.868 -5.895 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -16.227 -2.179 -5.702 1.00 0.00 H new ATOM 527 N SER A 39 -13.259 4.773 -4.765 1.00 0.00 N ATOM 528 CA SER A 39 -12.733 5.509 -3.617 1.00 0.00 C ATOM 529 C SER A 39 -11.426 6.133 -4.018 1.00 0.00 C ATOM 530 O SER A 39 -10.882 5.772 -5.054 1.00 0.00 O ATOM 531 CB SER A 39 -12.456 4.571 -2.416 1.00 0.00 C ATOM 532 OG SER A 39 -13.045 3.270 -2.575 1.00 0.00 O ATOM 0 H SER A 39 -12.594 4.561 -5.508 1.00 0.00 H new ATOM 0 HA SER A 39 -13.472 6.253 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.379 4.463 -2.286 1.00 0.00 H new ATOM 0 HB3 SER A 39 -12.842 5.030 -1.506 1.00 0.00 H new ATOM 0 HG SER A 39 -12.338 2.606 -2.719 1.00 0.00 H new ATOM 538 N ASN A 40 -10.919 7.029 -3.149 1.00 0.00 N ATOM 539 CA ASN A 40 -9.658 7.739 -3.413 1.00 0.00 C ATOM 540 C ASN A 40 -9.593 8.285 -4.838 1.00 0.00 C ATOM 541 O ASN A 40 -8.565 8.328 -5.487 1.00 0.00 O ATOM 542 CB ASN A 40 -8.447 6.820 -3.160 1.00 0.00 C ATOM 543 CG ASN A 40 -7.125 7.559 -3.286 1.00 0.00 C ATOM 544 OD1 ASN A 40 -6.345 7.355 -4.201 1.00 0.00 O ATOM 545 ND2 ASN A 40 -6.879 8.414 -2.318 1.00 0.00 N ATOM 0 H ASN A 40 -11.362 7.275 -2.264 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.624 8.583 -2.724 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.525 6.387 -2.163 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -8.467 5.993 -3.869 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.005 8.940 -2.312 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.562 8.551 -1.573 1.00 0.00 H new ATOM 552 N CYS A 41 -10.771 8.621 -5.365 1.00 0.00 N ATOM 553 CA CYS A 41 -10.784 9.104 -6.733 1.00 0.00 C ATOM 554 C CYS A 41 -9.935 10.351 -6.793 1.00 0.00 C ATOM 555 O CYS A 41 -9.957 11.100 -5.835 1.00 0.00 O ATOM 556 CB CYS A 41 -12.220 9.470 -7.125 1.00 0.00 C ATOM 557 SG CYS A 41 -13.442 8.237 -6.598 1.00 0.00 S ATOM 0 H CYS A 41 -11.675 8.571 -4.895 1.00 0.00 H new ATOM 0 HA CYS A 41 -10.402 8.339 -7.409 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -12.475 10.435 -6.686 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -12.275 9.587 -8.207 1.00 0.00 H new ATOM 562 N LYS A 42 -9.229 10.535 -7.910 1.00 0.00 N ATOM 563 CA LYS A 42 -8.366 11.705 -8.049 1.00 0.00 C ATOM 564 C LYS A 42 -9.122 12.987 -7.706 1.00 0.00 C ATOM 565 O LYS A 42 -10.313 13.082 -8.012 1.00 0.00 O ATOM 566 CB LYS A 42 -7.901 11.796 -9.514 1.00 0.00 C ATOM 567 CG LYS A 42 -9.077 12.107 -10.464 1.00 0.00 C ATOM 568 CD LYS A 42 -8.821 11.696 -11.909 1.00 0.00 C ATOM 569 CE LYS A 42 -7.682 12.503 -12.541 1.00 0.00 C ATOM 570 NZ LYS A 42 -7.447 12.056 -13.922 1.00 0.00 N ATOM 0 H LYS A 42 -9.237 9.905 -8.712 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.521 11.600 -7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.141 12.572 -9.608 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.434 10.856 -9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.970 11.596 -10.103 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.286 13.176 -10.431 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.577 10.634 -11.946 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.731 11.835 -12.492 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.930 13.564 -12.532 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.772 12.383 -11.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.461 11.740 -14.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.087 11.268 -14.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.626 12.844 -14.577 1.00 0.00 H new