USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 310 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 Single : A 9 LYS NZ :NH3+ -134:sc= -0.231 (180deg=-2.58!) USER MOD Single : A 12 SER OG : rot 180:sc= -1.82! USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 25 GLN : amide:sc= -4.66! C(o=-4.7!,f=-8.5!) USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= -0.0318 (180deg=-0.348) USER MOD Single : A 32 THR OG1 : rot -39:sc= 0.0031 USER MOD Single : A 37 ASN : amide:sc= -0.336 X(o=-0.34,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 40 SER OG : rot -105:sc= -0.76! USER MOD Single : A 43 TYR OH : rot -106:sc= -4.65! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -3.185 7.146 -11.618 1.00 0.00 N ATOM 64 CA ALA A 5 -3.201 5.722 -11.229 1.00 0.00 C ATOM 65 C ALA A 5 -3.109 5.660 -9.712 1.00 0.00 C ATOM 66 O ALA A 5 -2.115 6.028 -9.119 1.00 0.00 O ATOM 67 CB ALA A 5 -2.012 5.002 -11.855 1.00 0.00 C ATOM 0 HA ALA A 5 -4.114 5.238 -11.576 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.029 3.952 -11.565 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.070 5.079 -12.941 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.086 5.460 -11.508 1.00 0.00 H new ATOM 73 N CYS A 6 -4.151 5.224 -9.080 1.00 0.00 N ATOM 74 CA CYS A 6 -4.151 5.165 -7.598 1.00 0.00 C ATOM 75 C CYS A 6 -4.775 3.849 -7.143 1.00 0.00 C ATOM 76 O CYS A 6 -4.084 2.946 -6.718 1.00 0.00 O ATOM 77 CB CYS A 6 -4.977 6.333 -7.065 1.00 0.00 C ATOM 78 SG CYS A 6 -4.069 7.877 -7.323 1.00 0.00 S ATOM 0 H CYS A 6 -5.010 4.903 -9.527 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.131 5.227 -7.220 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.940 6.375 -7.575 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.184 6.193 -6.004 1.00 0.00 H new ATOM 83 N GLY A 7 -6.066 3.706 -7.255 1.00 0.00 N ATOM 84 CA GLY A 7 -6.685 2.426 -6.847 1.00 0.00 C ATOM 85 C GLY A 7 -5.953 1.338 -7.600 1.00 0.00 C ATOM 86 O GLY A 7 -5.630 0.294 -7.070 1.00 0.00 O ATOM 0 H GLY A 7 -6.709 4.415 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.599 2.279 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.748 2.415 -7.086 1.00 0.00 H new ATOM 90 N ARG A 8 -5.663 1.600 -8.840 1.00 0.00 N ATOM 91 CA ARG A 8 -4.930 0.613 -9.649 1.00 0.00 C ATOM 92 C ARG A 8 -3.498 0.514 -9.128 1.00 0.00 C ATOM 93 O ARG A 8 -2.984 -0.561 -8.885 1.00 0.00 O ATOM 94 CB ARG A 8 -4.931 1.055 -11.116 1.00 0.00 C ATOM 95 CG ARG A 8 -3.840 0.308 -11.882 1.00 0.00 C ATOM 96 CD ARG A 8 -4.117 -1.194 -11.828 1.00 0.00 C ATOM 97 NE ARG A 8 -4.345 -1.709 -13.208 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.514 -1.571 -13.771 1.00 0.00 C ATOM 99 NH1 ARG A 8 -6.443 -2.465 -13.576 1.00 0.00 N ATOM 100 NH2 ARG A 8 -5.753 -0.536 -14.530 1.00 0.00 N ATOM 0 H ARG A 8 -5.907 2.464 -9.325 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.409 -0.363 -9.576 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.904 0.856 -11.565 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.763 2.130 -11.182 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.811 0.646 -12.918 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.863 0.524 -11.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.275 -1.713 -11.369 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.990 -1.391 -11.206 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.587 -2.169 -13.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.256 -3.273 -12.983 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.356 -2.356 -14.017 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.026 0.163 -14.682 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.666 -0.427 -14.971 1.00 0.00 H new ATOM 114 N LYS A 9 -2.856 1.632 -8.944 1.00 0.00 N ATOM 115 CA LYS A 9 -1.463 1.619 -8.427 1.00 0.00 C ATOM 116 C LYS A 9 -1.415 0.799 -7.140 1.00 0.00 C ATOM 117 O LYS A 9 -0.443 0.130 -6.852 1.00 0.00 O ATOM 118 CB LYS A 9 -1.035 3.050 -8.119 1.00 0.00 C ATOM 119 CG LYS A 9 -0.004 3.522 -9.146 1.00 0.00 C ATOM 120 CD LYS A 9 1.371 2.946 -8.794 1.00 0.00 C ATOM 121 CE LYS A 9 1.790 3.439 -7.408 1.00 0.00 C ATOM 122 NZ LYS A 9 1.575 2.353 -6.409 1.00 0.00 N ATOM 0 H LYS A 9 -3.239 2.559 -9.131 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.796 1.182 -9.170 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.903 3.709 -8.134 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.612 3.104 -7.116 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.299 3.202 -10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.039 4.611 -9.159 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.336 1.857 -8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.107 3.251 -9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.839 3.737 -7.418 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.211 4.321 -7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.102 2.743 -5.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.980 1.609 -6.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.492 1.948 -6.133 1.00 0.00 H new ATOM 136 N LEU A 10 -2.459 0.855 -6.358 1.00 0.00 N ATOM 137 CA LEU A 10 -2.481 0.095 -5.089 1.00 0.00 C ATOM 138 C LEU A 10 -2.559 -1.397 -5.395 1.00 0.00 C ATOM 139 O LEU A 10 -1.787 -2.183 -4.888 1.00 0.00 O ATOM 140 CB LEU A 10 -3.707 0.519 -4.285 1.00 0.00 C ATOM 141 CG LEU A 10 -3.368 1.742 -3.427 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.087 1.480 -2.639 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.163 2.959 -4.332 1.00 0.00 C ATOM 0 H LEU A 10 -3.300 1.400 -6.550 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.576 0.296 -4.516 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.532 0.753 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.038 -0.302 -3.649 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.188 1.933 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.850 2.352 -2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.228 0.614 -1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.267 1.286 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.922 3.830 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.345 2.763 -5.025 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.076 3.152 -4.895 1.00 0.00 H new ATOM 155 N ILE A 11 -3.480 -1.793 -6.223 1.00 0.00 N ATOM 156 CA ILE A 11 -3.598 -3.229 -6.561 1.00 0.00 C ATOM 157 C ILE A 11 -2.458 -3.608 -7.501 1.00 0.00 C ATOM 158 O ILE A 11 -2.109 -4.762 -7.638 1.00 0.00 O ATOM 159 CB ILE A 11 -4.927 -3.467 -7.262 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.978 -4.901 -7.780 1.00 0.00 C ATOM 161 CG2 ILE A 11 -5.043 -2.502 -8.438 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.577 -5.867 -6.663 1.00 0.00 C ATOM 0 H ILE A 11 -4.156 -1.181 -6.680 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.548 -3.833 -5.655 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.748 -3.305 -6.564 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.982 -5.135 -8.133 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.306 -5.015 -8.631 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.992 -2.663 -8.949 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.997 -1.476 -8.073 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.222 -2.676 -9.134 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.614 -6.890 -7.036 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.564 -5.639 -6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.266 -5.761 -5.825 1.00 0.00 H new ATOM 174 N SER A 12 -1.876 -2.639 -8.152 1.00 0.00 N ATOM 175 CA SER A 12 -0.759 -2.942 -9.086 1.00 0.00 C ATOM 176 C SER A 12 0.516 -3.191 -8.285 1.00 0.00 C ATOM 177 O SER A 12 1.141 -4.228 -8.394 1.00 0.00 O ATOM 178 CB SER A 12 -0.544 -1.758 -10.026 1.00 0.00 C ATOM 179 OG SER A 12 -1.194 -2.013 -11.264 1.00 0.00 O ATOM 0 H SER A 12 -2.126 -1.653 -8.077 1.00 0.00 H new ATOM 0 HA SER A 12 -1.004 -3.829 -9.670 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.939 -0.847 -9.577 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.522 -1.598 -10.189 1.00 0.00 H new ATOM 0 HG SER A 12 -1.058 -1.253 -11.867 1.00 0.00 H new ATOM 185 N LEU A 13 0.915 -2.247 -7.480 1.00 0.00 N ATOM 186 CA LEU A 13 2.148 -2.439 -6.686 1.00 0.00 C ATOM 187 C LEU A 13 1.968 -3.635 -5.749 1.00 0.00 C ATOM 188 O LEU A 13 2.876 -4.417 -5.564 1.00 0.00 O ATOM 189 CB LEU A 13 2.465 -1.145 -5.908 1.00 0.00 C ATOM 190 CG LEU A 13 1.975 -1.220 -4.454 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.640 -0.112 -3.636 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.459 -1.030 -4.419 1.00 0.00 C ATOM 0 H LEU A 13 0.439 -1.356 -7.341 1.00 0.00 H new ATOM 0 HA LEU A 13 2.992 -2.650 -7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.540 -0.967 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.996 -0.297 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 13 2.233 -2.192 -4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.293 -0.164 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.722 -0.240 -3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.379 0.858 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.109 -1.083 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.204 -0.057 -4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.020 -1.815 -5.005 1.00 0.00 H new ATOM 204 N VAL A 14 0.808 -3.790 -5.157 1.00 0.00 N ATOM 205 CA VAL A 14 0.612 -4.945 -4.235 1.00 0.00 C ATOM 206 C VAL A 14 0.584 -6.241 -5.024 1.00 0.00 C ATOM 207 O VAL A 14 1.079 -7.250 -4.570 1.00 0.00 O ATOM 208 CB VAL A 14 -0.691 -4.827 -3.460 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.634 -3.612 -2.550 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.853 -4.698 -4.430 1.00 0.00 C ATOM 0 H VAL A 14 0.002 -3.176 -5.271 1.00 0.00 H new ATOM 0 HA VAL A 14 1.444 -4.943 -3.531 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.834 -5.720 -2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.569 -3.529 -1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.195 -3.720 -1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.487 -2.714 -3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.785 -4.614 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.717 -3.808 -5.045 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.892 -5.579 -5.070 1.00 0.00 H new ATOM 220 N MET A 15 0.015 -6.246 -6.200 1.00 0.00 N ATOM 221 CA MET A 15 -0.006 -7.506 -6.970 1.00 0.00 C ATOM 222 C MET A 15 1.402 -8.093 -6.944 1.00 0.00 C ATOM 223 O MET A 15 1.593 -9.291 -7.009 1.00 0.00 O ATOM 224 CB MET A 15 -0.462 -7.224 -8.401 1.00 0.00 C ATOM 225 CG MET A 15 0.683 -6.616 -9.206 1.00 0.00 C ATOM 226 SD MET A 15 1.350 -7.859 -10.339 1.00 0.00 S ATOM 227 CE MET A 15 0.148 -7.617 -11.670 1.00 0.00 C ATOM 0 H MET A 15 -0.427 -5.443 -6.648 1.00 0.00 H new ATOM 0 HA MET A 15 -0.705 -8.220 -6.535 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.798 -8.147 -8.872 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.313 -6.543 -8.392 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.329 -5.751 -9.766 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.466 -6.263 -8.535 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.373 -8.297 -12.492 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.855 -7.820 -11.296 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.201 -6.588 -12.026 1.00 0.00 H new ATOM 237 N ALA A 16 2.382 -7.240 -6.806 1.00 0.00 N ATOM 238 CA ALA A 16 3.791 -7.714 -6.734 1.00 0.00 C ATOM 239 C ALA A 16 4.130 -8.058 -5.278 1.00 0.00 C ATOM 240 O ALA A 16 4.969 -8.894 -5.009 1.00 0.00 O ATOM 241 CB ALA A 16 4.727 -6.610 -7.229 1.00 0.00 C ATOM 0 H ALA A 16 2.264 -6.229 -6.740 1.00 0.00 H new ATOM 0 HA ALA A 16 3.914 -8.598 -7.359 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.759 -6.957 -7.176 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.481 -6.360 -8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.609 -5.725 -6.603 1.00 0.00 H new ATOM 247 N VAL A 17 3.470 -7.430 -4.335 1.00 0.00 N ATOM 248 CA VAL A 17 3.746 -7.738 -2.903 1.00 0.00 C ATOM 249 C VAL A 17 2.832 -8.882 -2.469 1.00 0.00 C ATOM 250 O VAL A 17 3.261 -9.855 -1.882 1.00 0.00 O ATOM 251 CB VAL A 17 3.501 -6.494 -2.030 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.791 -5.237 -2.845 1.00 0.00 C ATOM 253 CG2 VAL A 17 2.050 -6.452 -1.532 1.00 0.00 C ATOM 0 H VAL A 17 2.755 -6.721 -4.497 1.00 0.00 H new ATOM 0 HA VAL A 17 4.789 -8.032 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 17 4.164 -6.542 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.618 -4.355 -2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.829 -5.250 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.133 -5.207 -3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.902 -5.564 -0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.373 -6.420 -2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.843 -7.343 -0.939 1.00 0.00 H new ATOM 263 N CYS A 18 1.570 -8.767 -2.771 1.00 0.00 N ATOM 264 CA CYS A 18 0.612 -9.835 -2.402 1.00 0.00 C ATOM 265 C CYS A 18 0.774 -10.990 -3.395 1.00 0.00 C ATOM 266 O CYS A 18 1.251 -12.052 -3.046 1.00 0.00 O ATOM 267 CB CYS A 18 -0.811 -9.261 -2.444 1.00 0.00 C ATOM 268 SG CYS A 18 -0.860 -7.759 -1.423 1.00 0.00 S ATOM 0 H CYS A 18 1.162 -7.971 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 18 0.802 -10.206 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.096 -9.030 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.526 -9.995 -2.072 1.00 0.00 H new ATOM 273 N GLY A 19 0.398 -10.798 -4.635 1.00 0.00 N ATOM 274 CA GLY A 19 0.557 -11.893 -5.635 1.00 0.00 C ATOM 275 C GLY A 19 -0.669 -12.797 -5.596 1.00 0.00 C ATOM 276 O GLY A 19 -0.966 -13.503 -6.541 1.00 0.00 O ATOM 0 H GLY A 19 -0.010 -9.935 -4.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.681 -11.473 -6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.455 -12.471 -5.418 1.00 0.00 H new ATOM 280 N ASP A 20 -1.390 -12.773 -4.515 1.00 0.00 N ATOM 281 CA ASP A 20 -2.606 -13.617 -4.415 1.00 0.00 C ATOM 282 C ASP A 20 -3.827 -12.728 -4.622 1.00 0.00 C ATOM 283 O ASP A 20 -4.948 -13.130 -4.382 1.00 0.00 O ATOM 284 CB ASP A 20 -2.671 -14.265 -3.029 1.00 0.00 C ATOM 285 CG ASP A 20 -2.668 -13.178 -1.954 1.00 0.00 C ATOM 286 OD1 ASP A 20 -2.628 -12.013 -2.317 1.00 0.00 O ATOM 287 OD2 ASP A 20 -2.708 -13.527 -0.786 1.00 0.00 O ATOM 0 H ASP A 20 -1.188 -12.203 -3.694 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.580 -14.402 -5.171 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.571 -14.873 -2.943 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.821 -14.932 -2.888 1.00 0.00 H new ATOM 292 N LEU A 21 -3.619 -11.516 -5.069 1.00 0.00 N ATOM 293 CA LEU A 21 -4.767 -10.610 -5.288 1.00 0.00 C ATOM 294 C LEU A 21 -5.679 -10.688 -4.067 1.00 0.00 C ATOM 295 O LEU A 21 -6.876 -10.866 -4.170 1.00 0.00 O ATOM 296 CB LEU A 21 -5.504 -11.068 -6.535 1.00 0.00 C ATOM 297 CG LEU A 21 -6.178 -9.876 -7.208 1.00 0.00 C ATOM 298 CD1 LEU A 21 -6.947 -9.070 -6.163 1.00 0.00 C ATOM 299 CD2 LEU A 21 -5.113 -8.987 -7.854 1.00 0.00 C ATOM 0 H LEU A 21 -2.704 -11.123 -5.289 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.440 -9.579 -5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.807 -11.541 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.250 -11.818 -6.272 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.868 -10.232 -7.973 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.429 -8.218 -6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.705 -9.703 -5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.257 -8.713 -5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.593 -8.135 -8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.424 -8.630 -7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.562 -9.562 -8.599 1.00 0.00 H new ATOM 311 N CYS A 22 -5.089 -10.571 -2.912 1.00 0.00 N ATOM 312 CA CYS A 22 -5.855 -10.647 -1.632 1.00 0.00 C ATOM 313 C CYS A 22 -7.252 -10.036 -1.797 1.00 0.00 C ATOM 314 O CYS A 22 -8.233 -10.744 -1.911 1.00 0.00 O ATOM 315 CB CYS A 22 -5.081 -9.895 -0.548 1.00 0.00 C ATOM 316 SG CYS A 22 -5.065 -10.874 0.974 1.00 0.00 S ATOM 0 H CYS A 22 -4.087 -10.423 -2.796 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.975 -11.692 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.061 -9.705 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.542 -8.925 -0.364 1.00 0.00 H new ATOM 321 N ASN A 23 -7.363 -8.733 -1.802 1.00 0.00 N ATOM 322 CA ASN A 23 -8.712 -8.111 -1.950 1.00 0.00 C ATOM 323 C ASN A 23 -8.578 -6.591 -2.105 1.00 0.00 C ATOM 324 O ASN A 23 -8.736 -5.856 -1.149 1.00 0.00 O ATOM 325 CB ASN A 23 -9.551 -8.421 -0.708 1.00 0.00 C ATOM 326 CG ASN A 23 -10.970 -8.799 -1.132 1.00 0.00 C ATOM 327 OD1 ASN A 23 -11.191 -9.859 -1.685 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.949 -7.970 -0.894 1.00 0.00 N ATOM 0 H ASN A 23 -6.586 -8.078 -1.711 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.197 -8.518 -2.837 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.099 -9.238 -0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.576 -7.554 -0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.900 -8.211 -1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.763 -7.081 -0.430 1.00 0.00 H new ATOM 335 N PRO A 24 -8.294 -6.168 -3.310 1.00 0.00 N ATOM 336 CA PRO A 24 -8.135 -4.741 -3.639 1.00 0.00 C ATOM 337 C PRO A 24 -9.506 -4.085 -3.841 1.00 0.00 C ATOM 338 O PRO A 24 -9.901 -3.786 -4.950 1.00 0.00 O ATOM 339 CB PRO A 24 -7.357 -4.765 -4.956 1.00 0.00 C ATOM 340 CG PRO A 24 -7.619 -6.153 -5.591 1.00 0.00 C ATOM 341 CD PRO A 24 -8.097 -7.077 -4.455 1.00 0.00 C ATOM 0 HA PRO A 24 -7.632 -4.174 -2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.689 -3.966 -5.618 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.292 -4.612 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.372 -6.083 -6.376 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.713 -6.545 -6.053 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.022 -7.590 -4.721 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.359 -7.847 -4.230 1.00 0.00 H new ATOM 349 N GLN A 25 -10.235 -3.858 -2.783 1.00 0.00 N ATOM 350 CA GLN A 25 -11.571 -3.226 -2.925 1.00 0.00 C ATOM 351 C GLN A 25 -11.434 -1.905 -3.688 1.00 0.00 C ATOM 352 O GLN A 25 -10.344 -1.410 -3.899 1.00 0.00 O ATOM 353 CB GLN A 25 -12.149 -2.957 -1.535 1.00 0.00 C ATOM 354 CG GLN A 25 -11.836 -4.132 -0.605 1.00 0.00 C ATOM 355 CD GLN A 25 -10.848 -3.682 0.472 1.00 0.00 C ATOM 356 OE1 GLN A 25 -9.663 -3.930 0.370 1.00 0.00 O ATOM 357 NE2 GLN A 25 -11.291 -3.025 1.508 1.00 0.00 N ATOM 0 H GLN A 25 -9.961 -4.084 -1.827 1.00 0.00 H new ATOM 0 HA GLN A 25 -12.235 -3.892 -3.475 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.728 -2.038 -1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -13.227 -2.812 -1.602 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.753 -4.497 -0.142 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.415 -4.960 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.286 -2.817 1.593 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.642 -2.719 2.233 1.00 0.00 H new ATOM 366 N GLU A 26 -12.530 -1.332 -4.104 1.00 0.00 N ATOM 367 CA GLU A 26 -12.461 -0.046 -4.853 1.00 0.00 C ATOM 368 C GLU A 26 -13.268 1.019 -4.108 1.00 0.00 C ATOM 369 O GLU A 26 -14.300 1.465 -4.568 1.00 0.00 O ATOM 370 CB GLU A 26 -13.044 -0.242 -6.254 1.00 0.00 C ATOM 371 CG GLU A 26 -13.258 1.121 -6.914 1.00 0.00 C ATOM 372 CD GLU A 26 -12.724 1.085 -8.347 1.00 0.00 C ATOM 373 OE1 GLU A 26 -11.523 0.939 -8.507 1.00 0.00 O ATOM 374 OE2 GLU A 26 -13.524 1.204 -9.259 1.00 0.00 O ATOM 0 H GLU A 26 -13.470 -1.699 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.422 0.275 -4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.369 -0.848 -6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.990 -0.781 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.318 1.373 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.747 1.897 -6.344 1.00 0.00 H new ATOM 381 N GLY A 27 -12.807 1.430 -2.957 1.00 0.00 N ATOM 382 CA GLY A 27 -13.548 2.465 -2.182 1.00 0.00 C ATOM 383 C GLY A 27 -12.802 3.798 -2.262 1.00 0.00 C ATOM 384 O GLY A 27 -13.060 4.711 -1.503 1.00 0.00 O ATOM 0 H GLY A 27 -11.949 1.093 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.557 2.577 -2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.647 2.154 -1.142 1.00 0.00 H new ATOM 388 N LYS A 28 -11.880 3.918 -3.176 1.00 0.00 N ATOM 389 CA LYS A 28 -11.119 5.191 -3.303 1.00 0.00 C ATOM 390 C LYS A 28 -10.694 5.677 -1.918 1.00 0.00 C ATOM 391 O LYS A 28 -10.906 6.818 -1.556 1.00 0.00 O ATOM 392 CB LYS A 28 -12.005 6.249 -3.963 1.00 0.00 C ATOM 393 CG LYS A 28 -11.216 6.954 -5.068 1.00 0.00 C ATOM 394 CD LYS A 28 -9.871 7.423 -4.510 1.00 0.00 C ATOM 395 CE LYS A 28 -9.250 8.444 -5.465 1.00 0.00 C ATOM 396 NZ LYS A 28 -7.771 8.268 -5.485 1.00 0.00 N ATOM 0 H LYS A 28 -11.621 3.189 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.233 5.022 -3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.898 5.783 -4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.340 6.974 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.058 6.276 -5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.781 7.805 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.009 7.868 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.201 6.572 -4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.656 8.314 -6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.503 9.456 -5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.393 8.607 -6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.346 8.813 -4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.540 7.261 -5.369 1.00 0.00 H new ATOM 410 N ASP A 29 -10.091 4.821 -1.139 1.00 0.00 N ATOM 411 CA ASP A 29 -9.650 5.237 0.222 1.00 0.00 C ATOM 412 C ASP A 29 -8.170 4.898 0.401 1.00 0.00 C ATOM 413 O ASP A 29 -7.309 5.742 0.254 1.00 0.00 O ATOM 414 CB ASP A 29 -10.477 4.497 1.275 1.00 0.00 C ATOM 415 CG ASP A 29 -11.701 5.338 1.643 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.526 6.331 2.331 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.790 4.977 1.230 1.00 0.00 O ATOM 0 H ASP A 29 -9.885 3.853 -1.386 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.793 6.311 0.340 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.791 3.527 0.891 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.872 4.308 2.162 1.00 0.00 H new ATOM 422 N ILE A 30 -7.862 3.667 0.707 1.00 0.00 N ATOM 423 CA ILE A 30 -6.441 3.281 0.882 1.00 0.00 C ATOM 424 C ILE A 30 -5.648 3.777 -0.320 1.00 0.00 C ATOM 425 O ILE A 30 -4.505 4.173 -0.212 1.00 0.00 O ATOM 426 CB ILE A 30 -6.339 1.759 0.969 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.415 1.115 0.090 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.534 1.316 2.420 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.823 -0.100 -0.626 1.00 0.00 C ATOM 0 H ILE A 30 -8.537 2.914 0.843 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.042 3.722 1.796 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.355 1.445 0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.266 0.813 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.785 1.836 -0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.461 0.230 2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.763 1.768 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.516 1.634 2.769 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.587 -0.561 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.986 0.216 -1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.474 -0.823 0.112 1.00 0.00 H new ATOM 441 N ALA A 31 -6.258 3.759 -1.464 1.00 0.00 N ATOM 442 CA ALA A 31 -5.565 4.224 -2.697 1.00 0.00 C ATOM 443 C ALA A 31 -5.575 5.753 -2.758 1.00 0.00 C ATOM 444 O ALA A 31 -5.003 6.350 -3.648 1.00 0.00 O ATOM 445 CB ALA A 31 -6.286 3.665 -3.923 1.00 0.00 C ATOM 0 H ALA A 31 -7.217 3.440 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.533 3.873 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.781 4.004 -4.828 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.274 2.576 -3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.318 4.017 -3.930 1.00 0.00 H new ATOM 451 N THR A 32 -6.221 6.395 -1.825 1.00 0.00 N ATOM 452 CA THR A 32 -6.262 7.883 -1.842 1.00 0.00 C ATOM 453 C THR A 32 -4.955 8.435 -1.268 1.00 0.00 C ATOM 454 O THR A 32 -4.617 9.586 -1.460 1.00 0.00 O ATOM 455 CB THR A 32 -7.449 8.373 -1.005 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.743 9.720 -1.348 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.108 8.289 0.482 1.00 0.00 C ATOM 0 H THR A 32 -6.721 5.954 -1.053 1.00 0.00 H new ATOM 0 HA THR A 32 -6.380 8.234 -2.867 1.00 0.00 H new ATOM 0 HB THR A 32 -8.316 7.744 -1.209 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.907 10.213 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.956 8.639 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.885 7.255 0.746 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.239 8.913 0.692 1.00 0.00 H new ATOM 465 N GLU A 33 -4.221 7.622 -0.562 1.00 0.00 N ATOM 466 CA GLU A 33 -2.940 8.094 0.030 1.00 0.00 C ATOM 467 C GLU A 33 -1.760 7.519 -0.760 1.00 0.00 C ATOM 468 O GLU A 33 -0.697 8.104 -0.817 1.00 0.00 O ATOM 469 CB GLU A 33 -2.853 7.626 1.483 1.00 0.00 C ATOM 470 CG GLU A 33 -2.805 6.098 1.525 1.00 0.00 C ATOM 471 CD GLU A 33 -2.980 5.619 2.966 1.00 0.00 C ATOM 472 OE1 GLU A 33 -3.943 6.028 3.593 1.00 0.00 O ATOM 473 OE2 GLU A 33 -2.149 4.848 3.418 1.00 0.00 O ATOM 0 H GLU A 33 -4.454 6.648 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.903 9.183 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.964 8.041 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.713 7.989 2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.591 5.682 0.895 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.855 5.743 1.126 1.00 0.00 H new ATOM 480 N CYS A 34 -1.934 6.373 -1.365 1.00 0.00 N ATOM 481 CA CYS A 34 -0.817 5.763 -2.139 1.00 0.00 C ATOM 482 C CYS A 34 -0.767 6.354 -3.551 1.00 0.00 C ATOM 483 O CYS A 34 0.018 5.935 -4.379 1.00 0.00 O ATOM 484 CB CYS A 34 -1.019 4.250 -2.221 1.00 0.00 C ATOM 485 SG CYS A 34 0.059 3.439 -1.015 1.00 0.00 S ATOM 0 H CYS A 34 -2.801 5.835 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 34 0.124 5.978 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.061 3.999 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.792 3.895 -3.226 1.00 0.00 H new ATOM 490 N CYS A 35 -1.586 7.330 -3.834 1.00 0.00 N ATOM 491 CA CYS A 35 -1.562 7.947 -5.192 1.00 0.00 C ATOM 492 C CYS A 35 -0.117 8.295 -5.546 1.00 0.00 C ATOM 493 O CYS A 35 0.243 8.406 -6.701 1.00 0.00 O ATOM 494 CB CYS A 35 -2.408 9.222 -5.190 1.00 0.00 C ATOM 495 SG CYS A 35 -4.134 8.799 -5.529 1.00 0.00 S ATOM 0 H CYS A 35 -2.268 7.726 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.968 7.249 -5.925 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.328 9.723 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.038 9.918 -5.943 1.00 0.00 H new ATOM 500 N GLY A 36 0.712 8.468 -4.554 1.00 0.00 N ATOM 501 CA GLY A 36 2.138 8.807 -4.819 1.00 0.00 C ATOM 502 C GLY A 36 2.664 9.709 -3.702 1.00 0.00 C ATOM 503 O GLY A 36 3.266 10.735 -3.952 1.00 0.00 O ATOM 0 H GLY A 36 0.462 8.389 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.735 7.897 -4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.230 9.310 -5.781 1.00 0.00 H new ATOM 507 N ASN A 37 2.441 9.340 -2.469 1.00 0.00 N ATOM 508 CA ASN A 37 2.930 10.186 -1.344 1.00 0.00 C ATOM 509 C ASN A 37 3.030 9.353 -0.063 1.00 0.00 C ATOM 510 O ASN A 37 3.987 9.460 0.679 1.00 0.00 O ATOM 511 CB ASN A 37 1.956 11.345 -1.121 1.00 0.00 C ATOM 512 CG ASN A 37 2.486 12.250 -0.005 1.00 0.00 C ATOM 513 OD1 ASN A 37 1.750 12.634 0.882 1.00 0.00 O ATOM 514 ND2 ASN A 37 3.740 12.611 -0.015 1.00 0.00 N ATOM 0 H ASN A 37 1.944 8.493 -2.194 1.00 0.00 H new ATOM 0 HA ASN A 37 3.917 10.575 -1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.837 11.916 -2.042 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.971 10.961 -0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.103 13.216 0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.358 12.288 -0.760 1.00 0.00 H new ATOM 521 N GLN A 38 2.053 8.534 0.215 1.00 0.00 N ATOM 522 CA GLN A 38 2.107 7.716 1.460 1.00 0.00 C ATOM 523 C GLN A 38 1.809 6.246 1.151 1.00 0.00 C ATOM 524 O GLN A 38 0.791 5.911 0.580 1.00 0.00 O ATOM 525 CB GLN A 38 1.074 8.241 2.459 1.00 0.00 C ATOM 526 CG GLN A 38 1.793 8.864 3.656 1.00 0.00 C ATOM 527 CD GLN A 38 0.774 9.559 4.560 1.00 0.00 C ATOM 528 OE1 GLN A 38 -0.378 9.173 4.607 1.00 0.00 O ATOM 529 NE2 GLN A 38 1.151 10.575 5.286 1.00 0.00 N ATOM 0 H GLN A 38 1.224 8.396 -0.363 1.00 0.00 H new ATOM 0 HA GLN A 38 3.108 7.791 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.433 8.982 1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.428 7.428 2.792 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.325 8.094 4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.539 9.581 3.313 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.117 10.899 5.247 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.479 11.045 5.893 1.00 0.00 H new ATOM 538 N CYS A 39 2.691 5.367 1.544 1.00 0.00 N ATOM 539 CA CYS A 39 2.477 3.911 1.303 1.00 0.00 C ATOM 540 C CYS A 39 3.296 3.123 2.328 1.00 0.00 C ATOM 541 O CYS A 39 3.922 3.696 3.199 1.00 0.00 O ATOM 542 CB CYS A 39 2.946 3.536 -0.105 1.00 0.00 C ATOM 543 SG CYS A 39 1.865 4.284 -1.342 1.00 0.00 S ATOM 0 H CYS A 39 3.559 5.598 2.027 1.00 0.00 H new ATOM 0 HA CYS A 39 1.416 3.678 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.972 3.873 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.946 2.452 -0.219 1.00 0.00 H new ATOM 548 N SER A 40 3.310 1.821 2.235 1.00 0.00 N ATOM 549 CA SER A 40 4.102 1.014 3.208 1.00 0.00 C ATOM 550 C SER A 40 3.652 -0.446 3.161 1.00 0.00 C ATOM 551 O SER A 40 2.508 -0.746 2.882 1.00 0.00 O ATOM 552 CB SER A 40 3.891 1.564 4.619 1.00 0.00 C ATOM 553 OG SER A 40 2.638 2.233 4.681 1.00 0.00 O ATOM 0 H SER A 40 2.809 1.282 1.529 1.00 0.00 H new ATOM 0 HA SER A 40 5.158 1.074 2.945 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.919 0.752 5.346 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.696 2.251 4.878 1.00 0.00 H new ATOM 0 HG SER A 40 2.784 3.202 4.686 1.00 0.00 H new ATOM 559 N ASP A 41 4.545 -1.356 3.440 1.00 0.00 N ATOM 560 CA ASP A 41 4.181 -2.792 3.421 1.00 0.00 C ATOM 561 C ASP A 41 2.987 -3.023 4.348 1.00 0.00 C ATOM 562 O ASP A 41 2.064 -3.743 4.021 1.00 0.00 O ATOM 563 CB ASP A 41 5.376 -3.606 3.911 1.00 0.00 C ATOM 564 CG ASP A 41 6.630 -3.206 3.129 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.803 -2.023 2.885 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.397 -4.092 2.787 1.00 0.00 O ATOM 0 H ASP A 41 5.516 -1.160 3.681 1.00 0.00 H new ATOM 0 HA ASP A 41 3.915 -3.099 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.531 -3.437 4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.180 -4.671 3.783 1.00 0.00 H new ATOM 571 N ASP A 42 2.997 -2.415 5.502 1.00 0.00 N ATOM 572 CA ASP A 42 1.862 -2.595 6.449 1.00 0.00 C ATOM 573 C ASP A 42 0.591 -2.025 5.821 1.00 0.00 C ATOM 574 O ASP A 42 -0.453 -2.648 5.835 1.00 0.00 O ATOM 575 CB ASP A 42 2.164 -1.856 7.756 1.00 0.00 C ATOM 576 CG ASP A 42 2.177 -2.852 8.917 1.00 0.00 C ATOM 577 OD1 ASP A 42 2.453 -4.015 8.673 1.00 0.00 O ATOM 578 OD2 ASP A 42 1.910 -2.435 10.032 1.00 0.00 O ATOM 0 H ASP A 42 3.743 -1.801 5.830 1.00 0.00 H new ATOM 0 HA ASP A 42 1.723 -3.656 6.659 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.127 -1.351 7.686 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.413 -1.086 7.932 1.00 0.00 H new ATOM 583 N TYR A 43 0.671 -0.849 5.262 1.00 0.00 N ATOM 584 CA TYR A 43 -0.535 -0.251 4.625 1.00 0.00 C ATOM 585 C TYR A 43 -1.098 -1.249 3.614 1.00 0.00 C ATOM 586 O TYR A 43 -2.293 -1.439 3.505 1.00 0.00 O ATOM 587 CB TYR A 43 -0.139 1.060 3.921 1.00 0.00 C ATOM 588 CG TYR A 43 -1.071 1.332 2.759 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.793 0.779 1.501 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.212 2.122 2.941 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.658 1.017 0.426 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.077 2.361 1.864 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.800 1.808 0.606 1.00 0.00 C ATOM 594 OH TYR A 43 -3.651 2.037 -0.454 1.00 0.00 O ATOM 0 H TYR A 43 1.516 -0.279 5.219 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.294 -0.030 5.376 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.178 1.888 4.629 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.889 0.994 3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.088 0.170 1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.426 2.547 3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.445 0.590 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.957 2.971 2.004 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.537 2.957 -0.773 1.00 0.00 H new ATOM 604 N ILE A 44 -0.237 -1.883 2.877 1.00 0.00 N ATOM 605 CA ILE A 44 -0.699 -2.870 1.866 1.00 0.00 C ATOM 606 C ILE A 44 -1.709 -3.820 2.517 1.00 0.00 C ATOM 607 O ILE A 44 -2.730 -4.144 1.943 1.00 0.00 O ATOM 608 CB ILE A 44 0.525 -3.633 1.321 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.731 -3.238 -0.139 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.332 -5.155 1.406 1.00 0.00 C ATOM 611 CD1 ILE A 44 2.000 -2.395 -0.265 1.00 0.00 C ATOM 0 H ILE A 44 0.774 -1.760 2.931 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.193 -2.370 1.033 1.00 0.00 H new ATOM 0 HB ILE A 44 1.393 -3.371 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.811 -4.130 -0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.130 -2.675 -0.499 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.216 -5.656 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.183 -5.445 2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.540 -5.444 0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.147 -2.113 -1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.902 -1.496 0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.857 -2.974 0.079 1.00 0.00 H new ATOM 623 N ARG A 45 -1.436 -4.267 3.709 1.00 0.00 N ATOM 624 CA ARG A 45 -2.385 -5.190 4.387 1.00 0.00 C ATOM 625 C ARG A 45 -3.812 -4.660 4.222 1.00 0.00 C ATOM 626 O ARG A 45 -4.696 -5.357 3.764 1.00 0.00 O ATOM 627 CB ARG A 45 -2.039 -5.273 5.876 1.00 0.00 C ATOM 628 CG ARG A 45 -0.938 -6.314 6.088 1.00 0.00 C ATOM 629 CD ARG A 45 0.338 -5.861 5.377 1.00 0.00 C ATOM 630 NE ARG A 45 1.443 -6.812 5.686 1.00 0.00 N ATOM 631 CZ ARG A 45 1.738 -7.089 6.926 1.00 0.00 C ATOM 632 NH1 ARG A 45 2.503 -6.283 7.612 1.00 0.00 N ATOM 633 NH2 ARG A 45 1.269 -8.173 7.481 1.00 0.00 N ATOM 0 H ARG A 45 -0.598 -4.034 4.242 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.311 -6.182 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.708 -4.300 6.238 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.925 -5.543 6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.747 -6.444 7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.258 -7.281 5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.171 -5.818 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.609 -4.855 5.698 1.00 0.00 H new ATOM 0 HE ARG A 45 1.969 -7.246 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.870 -5.436 7.178 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.733 -6.500 8.582 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.672 -8.803 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.499 -8.390 8.451 1.00 0.00 H new ATOM 647 N SER A 46 -4.044 -3.430 4.594 1.00 0.00 N ATOM 648 CA SER A 46 -5.414 -2.857 4.466 1.00 0.00 C ATOM 649 C SER A 46 -5.700 -2.497 3.007 1.00 0.00 C ATOM 650 O SER A 46 -6.756 -1.993 2.678 1.00 0.00 O ATOM 651 CB SER A 46 -5.525 -1.602 5.332 1.00 0.00 C ATOM 652 OG SER A 46 -6.500 -1.815 6.345 1.00 0.00 O ATOM 0 H SER A 46 -3.344 -2.797 4.981 1.00 0.00 H new ATOM 0 HA SER A 46 -6.141 -3.598 4.798 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.560 -1.371 5.783 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.803 -0.746 4.718 1.00 0.00 H new ATOM 0 HG SER A 46 -6.572 -1.013 6.903 1.00 0.00 H new ATOM 658 N ALA A 47 -4.782 -2.769 2.124 1.00 0.00 N ATOM 659 CA ALA A 47 -5.020 -2.462 0.689 1.00 0.00 C ATOM 660 C ALA A 47 -5.210 -3.788 -0.036 1.00 0.00 C ATOM 661 O ALA A 47 -5.913 -3.887 -1.022 1.00 0.00 O ATOM 662 CB ALA A 47 -3.827 -1.698 0.109 1.00 0.00 C ATOM 0 H ALA A 47 -3.877 -3.191 2.334 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.904 -1.835 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.012 -1.478 -0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.692 -0.765 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.927 -2.306 0.200 1.00 0.00 H new ATOM 668 N CYS A 48 -4.615 -4.819 0.490 1.00 0.00 N ATOM 669 CA CYS A 48 -4.773 -6.171 -0.102 1.00 0.00 C ATOM 670 C CYS A 48 -5.812 -6.931 0.727 1.00 0.00 C ATOM 671 O CYS A 48 -6.809 -7.398 0.211 1.00 0.00 O ATOM 672 CB CYS A 48 -3.429 -6.914 -0.075 1.00 0.00 C ATOM 673 SG CYS A 48 -2.687 -6.943 -1.728 1.00 0.00 S ATOM 0 H CYS A 48 -4.018 -4.780 1.316 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.101 -6.096 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.751 -6.427 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.577 -7.933 0.282 1.00 0.00 H new ATOM 678 N CYS A 49 -5.600 -7.047 2.013 1.00 0.00 N ATOM 679 CA CYS A 49 -6.590 -7.769 2.868 1.00 0.00 C ATOM 680 C CYS A 49 -6.859 -6.966 4.147 1.00 0.00 C ATOM 681 O CYS A 49 -6.377 -7.311 5.206 1.00 0.00 O ATOM 682 CB CYS A 49 -6.071 -9.167 3.259 1.00 0.00 C ATOM 683 SG CYS A 49 -4.520 -9.553 2.401 1.00 0.00 S ATOM 0 H CYS A 49 -4.788 -6.675 2.506 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.509 -7.880 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.915 -9.212 4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.822 -9.918 3.015 1.00 0.00 H new ATOM 688 N PRO A 50 -7.636 -5.922 4.005 1.00 0.00 N ATOM 689 CA PRO A 50 -8.013 -5.049 5.132 1.00 0.00 C ATOM 690 C PRO A 50 -9.121 -5.701 5.964 1.00 0.00 C ATOM 691 O PRO A 50 -8.917 -5.872 7.155 1.00 0.00 O ATOM 692 CB PRO A 50 -8.522 -3.776 4.449 1.00 0.00 C ATOM 693 CG PRO A 50 -8.919 -4.179 3.012 1.00 0.00 C ATOM 694 CD PRO A 50 -8.211 -5.514 2.709 1.00 0.00 C ATOM 695 OXT PRO A 50 -10.152 -6.019 5.395 1.00 0.00 O ATOM 0 HA PRO A 50 -7.189 -4.857 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.376 -3.362 4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.750 -3.007 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.000 -4.287 2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.618 -3.412 2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.911 -6.259 2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.437 -5.391 1.951 1.00 0.00 H new