USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -2.46! USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.676 K(o=-0.68,f=0.97) USER MOD Single : A 25 GLN : amide:sc= -0.249 K(o=-0.25,f=-2.8!) USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= -0.315 (180deg=-1.84!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0875 K(o=-0.087,f=-2.2!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 136:sc= 0.864 USER MOD Single : A 43 TYR OH : rot -100:sc= -5.19! USER MOD Single : A 46 SER OG : rot -48:sc= 0.0403 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -0.357 6.117 -11.730 1.00 0.00 N ATOM 64 CA ALA A 5 -0.579 4.885 -10.938 1.00 0.00 C ATOM 65 C ALA A 5 -1.305 5.265 -9.679 1.00 0.00 C ATOM 66 O ALA A 5 -0.734 5.575 -8.652 1.00 0.00 O ATOM 67 CB ALA A 5 0.759 4.210 -10.632 1.00 0.00 C ATOM 0 HA ALA A 5 -1.181 4.169 -11.498 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.585 3.305 -10.049 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.257 3.950 -11.566 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.389 4.893 -10.062 1.00 0.00 H new ATOM 73 N CYS A 6 -2.585 5.225 -9.785 1.00 0.00 N ATOM 74 CA CYS A 6 -3.454 5.555 -8.651 1.00 0.00 C ATOM 75 C CYS A 6 -4.578 4.535 -8.628 1.00 0.00 C ATOM 76 O CYS A 6 -5.171 4.223 -9.631 1.00 0.00 O ATOM 77 CB CYS A 6 -4.043 6.952 -8.848 1.00 0.00 C ATOM 78 SG CYS A 6 -3.049 8.166 -7.950 1.00 0.00 S ATOM 0 H CYS A 6 -3.081 4.969 -10.639 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.893 5.537 -7.717 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.067 7.201 -9.909 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.073 6.976 -8.492 1.00 0.00 H new ATOM 83 N GLY A 7 -4.808 3.955 -7.510 1.00 0.00 N ATOM 84 CA GLY A 7 -5.858 2.911 -7.399 1.00 0.00 C ATOM 85 C GLY A 7 -5.304 1.707 -8.092 1.00 0.00 C ATOM 86 O GLY A 7 -5.016 0.692 -7.489 1.00 0.00 O ATOM 0 H GLY A 7 -4.309 4.155 -6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.085 2.693 -6.355 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.787 3.239 -7.865 1.00 0.00 H new ATOM 90 N ARG A 8 -5.070 1.843 -9.353 1.00 0.00 N ATOM 91 CA ARG A 8 -4.442 0.742 -10.067 1.00 0.00 C ATOM 92 C ARG A 8 -3.055 0.636 -9.462 1.00 0.00 C ATOM 93 O ARG A 8 -2.471 -0.424 -9.367 1.00 0.00 O ATOM 94 CB ARG A 8 -4.380 1.049 -11.567 1.00 0.00 C ATOM 95 CG ARG A 8 -3.193 0.324 -12.200 1.00 0.00 C ATOM 96 CD ARG A 8 -3.345 -1.183 -12.000 1.00 0.00 C ATOM 97 NE ARG A 8 -4.596 -1.650 -12.662 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.099 -2.814 -12.356 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.361 -3.887 -12.446 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.339 -2.905 -11.961 1.00 0.00 N ATOM 0 H ARG A 8 -5.288 2.669 -9.911 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.994 -0.193 -9.973 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.306 0.737 -12.049 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.286 2.124 -11.723 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.138 0.556 -13.264 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.262 0.668 -11.750 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.484 -1.704 -12.418 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.375 -1.418 -10.936 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.058 -1.060 -13.354 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.392 -3.815 -12.755 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.754 -4.798 -12.207 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.915 -2.066 -11.892 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.733 -3.815 -11.722 1.00 0.00 H new ATOM 114 N LYS A 9 -2.540 1.742 -8.999 1.00 0.00 N ATOM 115 CA LYS A 9 -1.199 1.693 -8.353 1.00 0.00 C ATOM 116 C LYS A 9 -1.289 0.795 -7.122 1.00 0.00 C ATOM 117 O LYS A 9 -0.453 -0.052 -6.893 1.00 0.00 O ATOM 118 CB LYS A 9 -0.771 3.109 -7.939 1.00 0.00 C ATOM 119 CG LYS A 9 0.059 3.084 -6.649 1.00 0.00 C ATOM 120 CD LYS A 9 1.108 4.197 -6.700 1.00 0.00 C ATOM 121 CE LYS A 9 1.983 4.135 -5.447 1.00 0.00 C ATOM 122 NZ LYS A 9 3.134 5.067 -5.600 1.00 0.00 N ATOM 0 H LYS A 9 -2.980 2.661 -9.038 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.461 1.296 -9.050 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.189 3.564 -8.740 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.654 3.731 -7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.589 3.219 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.545 2.115 -6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.725 4.089 -7.592 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.619 5.169 -6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.398 4.404 -4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.343 3.118 -5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.730 5.026 -4.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.697 4.791 -6.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.781 6.037 -5.729 1.00 0.00 H new ATOM 136 N LEU A 10 -2.298 0.993 -6.324 1.00 0.00 N ATOM 137 CA LEU A 10 -2.459 0.183 -5.098 1.00 0.00 C ATOM 138 C LEU A 10 -2.533 -1.303 -5.443 1.00 0.00 C ATOM 139 O LEU A 10 -1.953 -2.132 -4.770 1.00 0.00 O ATOM 140 CB LEU A 10 -3.748 0.614 -4.404 1.00 0.00 C ATOM 141 CG LEU A 10 -3.482 1.866 -3.567 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.301 1.610 -2.628 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.152 3.037 -4.499 1.00 0.00 C ATOM 0 H LEU A 10 -3.025 1.692 -6.475 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.602 0.339 -4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.522 0.816 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.118 -0.190 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.367 2.107 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.111 2.502 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.535 0.775 -1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.414 1.371 -3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.962 3.932 -3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.266 2.796 -5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.993 3.218 -5.168 1.00 0.00 H new ATOM 155 N ILE A 11 -3.238 -1.658 -6.479 1.00 0.00 N ATOM 156 CA ILE A 11 -3.332 -3.093 -6.830 1.00 0.00 C ATOM 157 C ILE A 11 -2.151 -3.466 -7.719 1.00 0.00 C ATOM 158 O ILE A 11 -1.807 -4.621 -7.853 1.00 0.00 O ATOM 159 CB ILE A 11 -4.644 -3.353 -7.567 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.602 -4.742 -8.196 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.828 -2.307 -8.660 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.209 -5.767 -7.133 1.00 0.00 C ATOM 0 H ILE A 11 -3.748 -1.020 -7.091 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.309 -3.699 -5.924 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.476 -3.294 -6.865 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.576 -4.993 -8.617 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.886 -4.760 -9.017 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.764 -2.492 -9.187 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.854 -1.314 -8.212 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.998 -2.366 -9.364 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.178 -6.761 -7.580 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.226 -5.518 -6.733 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.942 -5.754 -6.327 1.00 0.00 H new ATOM 174 N SER A 12 -1.519 -2.497 -8.320 1.00 0.00 N ATOM 175 CA SER A 12 -0.353 -2.809 -9.188 1.00 0.00 C ATOM 176 C SER A 12 0.849 -3.137 -8.306 1.00 0.00 C ATOM 177 O SER A 12 1.453 -4.187 -8.420 1.00 0.00 O ATOM 178 CB SER A 12 -0.030 -1.599 -10.065 1.00 0.00 C ATOM 179 OG SER A 12 -0.717 -1.721 -11.305 1.00 0.00 O ATOM 0 H SER A 12 -1.759 -1.508 -8.248 1.00 0.00 H new ATOM 0 HA SER A 12 -0.586 -3.662 -9.826 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.327 -0.680 -9.560 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.045 -1.536 -10.236 1.00 0.00 H new ATOM 0 HG SER A 12 -0.514 -0.946 -11.869 1.00 0.00 H new ATOM 185 N LEU A 13 1.205 -2.251 -7.420 1.00 0.00 N ATOM 186 CA LEU A 13 2.364 -2.517 -6.539 1.00 0.00 C ATOM 187 C LEU A 13 2.076 -3.731 -5.653 1.00 0.00 C ATOM 188 O LEU A 13 2.960 -4.511 -5.357 1.00 0.00 O ATOM 189 CB LEU A 13 2.660 -1.266 -5.697 1.00 0.00 C ATOM 190 CG LEU A 13 1.951 -1.325 -4.339 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.488 -0.212 -3.438 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.448 -1.133 -4.537 1.00 0.00 C ATOM 0 H LEU A 13 0.741 -1.355 -7.271 1.00 0.00 H new ATOM 0 HA LEU A 13 3.245 -2.744 -7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.735 -1.175 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.338 -0.377 -6.239 1.00 0.00 H new ATOM 0 HG LEU A 13 2.136 -2.294 -3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.985 -0.252 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.560 -0.345 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.302 0.755 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.055 -1.175 -3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.263 -0.164 -5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.062 -1.923 -5.181 1.00 0.00 H new ATOM 204 N VAL A 14 0.855 -3.911 -5.220 1.00 0.00 N ATOM 205 CA VAL A 14 0.579 -5.087 -4.359 1.00 0.00 C ATOM 206 C VAL A 14 0.473 -6.341 -5.216 1.00 0.00 C ATOM 207 O VAL A 14 0.840 -7.414 -4.785 1.00 0.00 O ATOM 208 CB VAL A 14 -0.701 -4.904 -3.554 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.569 -3.687 -2.649 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.889 -4.730 -4.483 1.00 0.00 C ATOM 0 H VAL A 14 0.058 -3.308 -5.422 1.00 0.00 H new ATOM 0 HA VAL A 14 1.406 -5.189 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.863 -5.792 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.487 -3.559 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.269 -3.830 -1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.395 -2.799 -3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.796 -4.600 -3.893 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.735 -3.852 -5.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.990 -5.613 -5.114 1.00 0.00 H new ATOM 220 N MET A 15 0.001 -6.242 -6.430 1.00 0.00 N ATOM 221 CA MET A 15 -0.070 -7.463 -7.255 1.00 0.00 C ATOM 222 C MET A 15 1.294 -8.142 -7.204 1.00 0.00 C ATOM 223 O MET A 15 1.418 -9.338 -7.374 1.00 0.00 O ATOM 224 CB MET A 15 -0.433 -7.104 -8.694 1.00 0.00 C ATOM 225 CG MET A 15 0.764 -6.454 -9.383 1.00 0.00 C ATOM 226 SD MET A 15 1.393 -7.559 -10.672 1.00 0.00 S ATOM 227 CE MET A 15 1.103 -6.455 -12.076 1.00 0.00 C ATOM 0 H MET A 15 -0.330 -5.384 -6.871 1.00 0.00 H new ATOM 0 HA MET A 15 -0.838 -8.136 -6.874 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.734 -8.000 -9.237 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.284 -6.423 -8.705 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.471 -5.499 -9.819 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.547 -6.245 -8.654 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.425 -6.944 -12.996 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.040 -6.222 -12.142 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.669 -5.534 -11.937 1.00 0.00 H new ATOM 237 N ALA A 16 2.318 -7.378 -6.940 1.00 0.00 N ATOM 238 CA ALA A 16 3.678 -7.967 -6.842 1.00 0.00 C ATOM 239 C ALA A 16 3.943 -8.344 -5.382 1.00 0.00 C ATOM 240 O ALA A 16 4.765 -9.187 -5.085 1.00 0.00 O ATOM 241 CB ALA A 16 4.714 -6.939 -7.305 1.00 0.00 C ATOM 0 H ALA A 16 2.269 -6.371 -6.788 1.00 0.00 H new ATOM 0 HA ALA A 16 3.749 -8.853 -7.473 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.712 -7.371 -7.233 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.513 -6.660 -8.339 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.656 -6.053 -6.672 1.00 0.00 H new ATOM 247 N VAL A 17 3.250 -7.716 -4.465 1.00 0.00 N ATOM 248 CA VAL A 17 3.456 -8.022 -3.022 1.00 0.00 C ATOM 249 C VAL A 17 2.456 -9.097 -2.569 1.00 0.00 C ATOM 250 O VAL A 17 2.783 -9.975 -1.796 1.00 0.00 O ATOM 251 CB VAL A 17 3.273 -6.739 -2.190 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.757 -5.520 -2.984 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.795 -6.542 -1.821 1.00 0.00 C ATOM 0 H VAL A 17 2.548 -7.002 -4.658 1.00 0.00 H new ATOM 0 HA VAL A 17 4.468 -8.400 -2.873 1.00 0.00 H new ATOM 0 HB VAL A 17 3.861 -6.840 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.622 -4.619 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.813 -5.640 -3.227 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.180 -5.433 -3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.685 -5.631 -1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.200 -6.461 -2.731 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.449 -7.395 -1.236 1.00 0.00 H new ATOM 263 N CYS A 18 1.239 -9.028 -3.040 1.00 0.00 N ATOM 264 CA CYS A 18 0.220 -10.039 -2.636 1.00 0.00 C ATOM 265 C CYS A 18 0.083 -11.089 -3.739 1.00 0.00 C ATOM 266 O CYS A 18 -0.132 -12.255 -3.477 1.00 0.00 O ATOM 267 CB CYS A 18 -1.131 -9.347 -2.425 1.00 0.00 C ATOM 268 SG CYS A 18 -0.891 -7.806 -1.505 1.00 0.00 S ATOM 0 H CYS A 18 0.907 -8.314 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 18 0.532 -10.519 -1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.598 -9.138 -3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.807 -10.006 -1.880 1.00 0.00 H new ATOM 273 N GLY A 19 0.201 -10.682 -4.973 1.00 0.00 N ATOM 274 CA GLY A 19 0.073 -11.652 -6.095 1.00 0.00 C ATOM 275 C GLY A 19 -1.406 -11.947 -6.341 1.00 0.00 C ATOM 276 O GLY A 19 -1.781 -13.051 -6.683 1.00 0.00 O ATOM 0 H GLY A 19 0.381 -9.718 -5.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.529 -11.244 -6.997 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.605 -12.573 -5.857 1.00 0.00 H new ATOM 280 N ASP A 20 -2.252 -10.968 -6.168 1.00 0.00 N ATOM 281 CA ASP A 20 -3.708 -11.193 -6.389 1.00 0.00 C ATOM 282 C ASP A 20 -4.173 -12.371 -5.534 1.00 0.00 C ATOM 283 O ASP A 20 -4.722 -13.334 -6.030 1.00 0.00 O ATOM 284 CB ASP A 20 -3.959 -11.504 -7.866 1.00 0.00 C ATOM 285 CG ASP A 20 -4.916 -10.465 -8.454 1.00 0.00 C ATOM 286 OD1 ASP A 20 -5.682 -9.898 -7.692 1.00 0.00 O ATOM 287 OD2 ASP A 20 -4.867 -10.254 -9.654 1.00 0.00 O ATOM 0 H ASP A 20 -1.997 -10.022 -5.883 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.262 -10.297 -6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.017 -11.497 -8.415 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.382 -12.503 -7.971 1.00 0.00 H new ATOM 292 N LEU A 21 -3.953 -12.301 -4.250 1.00 0.00 N ATOM 293 CA LEU A 21 -4.375 -13.415 -3.361 1.00 0.00 C ATOM 294 C LEU A 21 -5.074 -12.852 -2.122 1.00 0.00 C ATOM 295 O LEU A 21 -6.115 -13.328 -1.715 1.00 0.00 O ATOM 296 CB LEU A 21 -3.141 -14.207 -2.932 1.00 0.00 C ATOM 297 CG LEU A 21 -3.552 -15.636 -2.591 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.713 -15.606 -1.597 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.993 -16.349 -3.869 1.00 0.00 C ATOM 0 H LEU A 21 -3.498 -11.519 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.065 -14.067 -3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.401 -14.210 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.674 -13.735 -2.068 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.709 -16.166 -2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.009 -16.626 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.401 -15.090 -0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.558 -15.080 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.288 -17.371 -3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.839 -15.820 -4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.167 -16.365 -4.580 1.00 0.00 H new ATOM 311 N CYS A 22 -4.508 -11.845 -1.513 1.00 0.00 N ATOM 312 CA CYS A 22 -5.139 -11.261 -0.296 1.00 0.00 C ATOM 313 C CYS A 22 -6.526 -10.712 -0.643 1.00 0.00 C ATOM 314 O CYS A 22 -7.535 -11.295 -0.296 1.00 0.00 O ATOM 315 CB CYS A 22 -4.261 -10.132 0.251 1.00 0.00 C ATOM 316 SG CYS A 22 -3.506 -10.661 1.810 1.00 0.00 S ATOM 0 H CYS A 22 -3.637 -11.402 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.240 -12.038 0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.487 -9.875 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.859 -9.235 0.410 1.00 0.00 H new ATOM 321 N ASN A 23 -6.590 -9.595 -1.316 1.00 0.00 N ATOM 322 CA ASN A 23 -7.919 -9.017 -1.670 1.00 0.00 C ATOM 323 C ASN A 23 -7.748 -7.568 -2.139 1.00 0.00 C ATOM 324 O ASN A 23 -7.712 -6.659 -1.334 1.00 0.00 O ATOM 325 CB ASN A 23 -8.825 -9.039 -0.436 1.00 0.00 C ATOM 326 CG ASN A 23 -10.072 -9.874 -0.729 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.988 -11.073 -0.905 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.236 -9.286 -0.788 1.00 0.00 N ATOM 0 H ASN A 23 -5.783 -9.059 -1.635 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.365 -9.607 -2.471 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.287 -9.457 0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.111 -8.023 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.075 -9.833 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.307 -8.279 -0.640 1.00 0.00 H new ATOM 335 N PRO A 24 -7.655 -7.395 -3.432 1.00 0.00 N ATOM 336 CA PRO A 24 -7.495 -6.065 -4.045 1.00 0.00 C ATOM 337 C PRO A 24 -8.838 -5.329 -4.088 1.00 0.00 C ATOM 338 O PRO A 24 -9.381 -5.066 -5.143 1.00 0.00 O ATOM 339 CB PRO A 24 -7.000 -6.380 -5.459 1.00 0.00 C ATOM 340 CG PRO A 24 -7.440 -7.833 -5.763 1.00 0.00 C ATOM 341 CD PRO A 24 -7.700 -8.508 -4.403 1.00 0.00 C ATOM 0 HA PRO A 24 -6.813 -5.418 -3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.426 -5.686 -6.183 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.916 -6.281 -5.522 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.339 -7.845 -6.379 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.666 -8.364 -6.318 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.666 -9.012 -4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.944 -9.261 -4.181 1.00 0.00 H new ATOM 349 N GLN A 25 -9.378 -4.995 -2.946 1.00 0.00 N ATOM 350 CA GLN A 25 -10.679 -4.281 -2.912 1.00 0.00 C ATOM 351 C GLN A 25 -10.586 -2.994 -3.734 1.00 0.00 C ATOM 352 O GLN A 25 -9.517 -2.564 -4.116 1.00 0.00 O ATOM 353 CB GLN A 25 -11.009 -3.934 -1.462 1.00 0.00 C ATOM 354 CG GLN A 25 -10.840 -5.173 -0.580 1.00 0.00 C ATOM 355 CD GLN A 25 -11.739 -5.046 0.651 1.00 0.00 C ATOM 356 OE1 GLN A 25 -12.541 -4.137 0.741 1.00 0.00 O ATOM 357 NE2 GLN A 25 -11.642 -5.925 1.612 1.00 0.00 N ATOM 0 H GLN A 25 -8.968 -5.189 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.459 -4.916 -3.333 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.355 -3.135 -1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.031 -3.563 -1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.098 -6.071 -1.142 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.799 -5.276 -0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.970 -6.689 1.539 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.238 -5.848 2.436 1.00 0.00 H new ATOM 366 N GLU A 26 -11.704 -2.374 -4.007 1.00 0.00 N ATOM 367 CA GLU A 26 -11.686 -1.112 -4.801 1.00 0.00 C ATOM 368 C GLU A 26 -12.667 -0.111 -4.184 1.00 0.00 C ATOM 369 O GLU A 26 -13.694 0.196 -4.756 1.00 0.00 O ATOM 370 CB GLU A 26 -12.101 -1.407 -6.245 1.00 0.00 C ATOM 371 CG GLU A 26 -11.627 -2.807 -6.642 1.00 0.00 C ATOM 372 CD GLU A 26 -12.740 -3.821 -6.373 1.00 0.00 C ATOM 373 OE1 GLU A 26 -13.781 -3.708 -7.000 1.00 0.00 O ATOM 374 OE2 GLU A 26 -12.534 -4.694 -5.546 1.00 0.00 O ATOM 0 H GLU A 26 -12.629 -2.688 -3.714 1.00 0.00 H new ATOM 0 HA GLU A 26 -10.680 -0.692 -4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.184 -1.338 -6.344 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.672 -0.663 -6.916 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.353 -2.824 -7.697 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.734 -3.074 -6.077 1.00 0.00 H new ATOM 381 N GLY A 27 -12.361 0.396 -3.022 1.00 0.00 N ATOM 382 CA GLY A 27 -13.280 1.375 -2.370 1.00 0.00 C ATOM 383 C GLY A 27 -12.761 2.796 -2.592 1.00 0.00 C ATOM 384 O GLY A 27 -13.192 3.732 -1.947 1.00 0.00 O ATOM 0 H GLY A 27 -11.516 0.176 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.284 1.276 -2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.351 1.166 -1.303 1.00 0.00 H new ATOM 388 N LYS A 28 -11.839 2.967 -3.498 1.00 0.00 N ATOM 389 CA LYS A 28 -11.294 4.329 -3.760 1.00 0.00 C ATOM 390 C LYS A 28 -11.005 5.028 -2.430 1.00 0.00 C ATOM 391 O LYS A 28 -11.454 6.131 -2.187 1.00 0.00 O ATOM 392 CB LYS A 28 -12.317 5.144 -4.553 1.00 0.00 C ATOM 393 CG LYS A 28 -11.606 5.902 -5.675 1.00 0.00 C ATOM 394 CD LYS A 28 -10.608 6.894 -5.072 1.00 0.00 C ATOM 395 CE LYS A 28 -10.898 8.299 -5.604 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.099 8.241 -7.078 1.00 0.00 N ATOM 0 H LYS A 28 -11.439 2.222 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.371 4.246 -4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.078 4.485 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.829 5.845 -3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.087 5.201 -6.329 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.335 6.431 -6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.681 6.883 -3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.589 6.601 -5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.786 8.706 -5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.071 8.968 -5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.718 9.105 -7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.604 7.411 -7.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.115 8.166 -7.287 1.00 0.00 H new ATOM 410 N ASP A 29 -10.258 4.397 -1.566 1.00 0.00 N ATOM 411 CA ASP A 29 -9.941 5.029 -0.255 1.00 0.00 C ATOM 412 C ASP A 29 -8.467 4.786 0.078 1.00 0.00 C ATOM 413 O ASP A 29 -7.667 5.699 0.093 1.00 0.00 O ATOM 414 CB ASP A 29 -10.819 4.412 0.834 1.00 0.00 C ATOM 415 CG ASP A 29 -12.088 5.250 1.003 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.022 6.260 1.686 1.00 0.00 O ATOM 417 OD2 ASP A 29 -13.105 4.868 0.446 1.00 0.00 O ATOM 0 H ASP A 29 -9.854 3.472 -1.711 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.132 6.101 -0.309 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.080 3.387 0.569 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.272 4.368 1.776 1.00 0.00 H new ATOM 422 N ILE A 30 -8.099 3.561 0.336 1.00 0.00 N ATOM 423 CA ILE A 30 -6.681 3.262 0.655 1.00 0.00 C ATOM 424 C ILE A 30 -5.799 3.833 -0.447 1.00 0.00 C ATOM 425 O ILE A 30 -4.727 4.351 -0.203 1.00 0.00 O ATOM 426 CB ILE A 30 -6.499 1.747 0.741 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.387 1.062 -0.301 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.886 1.263 2.139 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.560 0.036 -1.078 1.00 0.00 C ATOM 0 H ILE A 30 -8.723 2.755 0.339 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.403 3.710 1.609 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.456 1.498 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.229 0.572 0.188 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.803 1.803 -0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.756 0.182 2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.250 1.747 2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.928 1.514 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.191 -0.453 -1.820 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.733 0.539 -1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.166 -0.711 -0.389 1.00 0.00 H new ATOM 441 N ALA A 31 -6.255 3.751 -1.659 1.00 0.00 N ATOM 442 CA ALA A 31 -5.461 4.294 -2.795 1.00 0.00 C ATOM 443 C ALA A 31 -5.481 5.824 -2.744 1.00 0.00 C ATOM 444 O ALA A 31 -4.834 6.488 -3.529 1.00 0.00 O ATOM 445 CB ALA A 31 -6.068 3.818 -4.116 1.00 0.00 C ATOM 0 H ALA A 31 -7.148 3.330 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.432 3.941 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.487 4.216 -4.948 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.054 2.729 -4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.097 4.170 -4.191 1.00 0.00 H new ATOM 451 N THR A 32 -6.215 6.390 -1.824 1.00 0.00 N ATOM 452 CA THR A 32 -6.270 7.874 -1.725 1.00 0.00 C ATOM 453 C THR A 32 -4.947 8.386 -1.147 1.00 0.00 C ATOM 454 O THR A 32 -4.618 9.552 -1.255 1.00 0.00 O ATOM 455 CB THR A 32 -7.436 8.285 -0.817 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.774 9.642 -1.072 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.040 8.124 0.652 1.00 0.00 C ATOM 0 H THR A 32 -6.778 5.888 -1.138 1.00 0.00 H new ATOM 0 HA THR A 32 -6.424 8.306 -2.714 1.00 0.00 H new ATOM 0 HB THR A 32 -8.294 7.646 -1.025 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.520 9.907 -0.494 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.875 8.418 1.288 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.784 7.083 0.848 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.179 8.756 0.868 1.00 0.00 H new ATOM 465 N GLU A 33 -4.188 7.521 -0.535 1.00 0.00 N ATOM 466 CA GLU A 33 -2.887 7.947 0.051 1.00 0.00 C ATOM 467 C GLU A 33 -1.744 7.456 -0.838 1.00 0.00 C ATOM 468 O GLU A 33 -0.783 8.159 -1.075 1.00 0.00 O ATOM 469 CB GLU A 33 -2.736 7.349 1.452 1.00 0.00 C ATOM 470 CG GLU A 33 -3.293 5.923 1.467 1.00 0.00 C ATOM 471 CD GLU A 33 -3.010 5.279 2.826 1.00 0.00 C ATOM 472 OE1 GLU A 33 -1.922 4.756 2.997 1.00 0.00 O ATOM 473 OE2 GLU A 33 -3.889 5.318 3.672 1.00 0.00 O ATOM 0 H GLU A 33 -4.414 6.534 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.857 9.035 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.686 7.343 1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.265 7.964 2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.366 5.938 1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.836 5.334 0.671 1.00 0.00 H new ATOM 480 N CYS A 34 -1.839 6.250 -1.331 1.00 0.00 N ATOM 481 CA CYS A 34 -0.756 5.714 -2.202 1.00 0.00 C ATOM 482 C CYS A 34 -0.690 6.510 -3.508 1.00 0.00 C ATOM 483 O CYS A 34 0.290 6.465 -4.223 1.00 0.00 O ATOM 484 CB CYS A 34 -1.041 4.247 -2.514 1.00 0.00 C ATOM 485 SG CYS A 34 -0.019 3.191 -1.455 1.00 0.00 S ATOM 0 H CYS A 34 -2.620 5.614 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 34 0.199 5.803 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.097 4.029 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.830 4.040 -3.563 1.00 0.00 H new ATOM 490 N CYS A 35 -1.721 7.242 -3.822 1.00 0.00 N ATOM 491 CA CYS A 35 -1.710 8.046 -5.078 1.00 0.00 C ATOM 492 C CYS A 35 -0.399 8.825 -5.148 1.00 0.00 C ATOM 493 O CYS A 35 0.067 9.193 -6.209 1.00 0.00 O ATOM 494 CB CYS A 35 -2.882 9.030 -5.061 1.00 0.00 C ATOM 495 SG CYS A 35 -4.119 8.519 -6.276 1.00 0.00 S ATOM 0 H CYS A 35 -2.572 7.319 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.802 7.388 -5.942 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.327 9.065 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.529 10.036 -5.287 1.00 0.00 H new ATOM 500 N GLY A 36 0.196 9.081 -4.017 1.00 0.00 N ATOM 501 CA GLY A 36 1.478 9.840 -3.997 1.00 0.00 C ATOM 502 C GLY A 36 1.486 10.783 -2.794 1.00 0.00 C ATOM 503 O GLY A 36 1.860 11.934 -2.897 1.00 0.00 O ATOM 0 H GLY A 36 -0.152 8.796 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.321 9.151 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.592 10.408 -4.920 1.00 0.00 H new ATOM 507 N ASN A 37 1.072 10.306 -1.651 1.00 0.00 N ATOM 508 CA ASN A 37 1.053 11.178 -0.443 1.00 0.00 C ATOM 509 C ASN A 37 1.495 10.372 0.782 1.00 0.00 C ATOM 510 O ASN A 37 2.409 10.750 1.487 1.00 0.00 O ATOM 511 CB ASN A 37 -0.366 11.707 -0.220 1.00 0.00 C ATOM 512 CG ASN A 37 -0.320 12.904 0.729 1.00 0.00 C ATOM 513 OD1 ASN A 37 0.715 13.513 0.910 1.00 0.00 O ATOM 514 ND2 ASN A 37 -1.407 13.270 1.351 1.00 0.00 N ATOM 0 H ASN A 37 0.747 9.351 -1.502 1.00 0.00 H new ATOM 0 HA ASN A 37 1.736 12.014 -0.590 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.810 12.000 -1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.997 10.922 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.387 14.066 1.988 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.277 12.760 1.200 1.00 0.00 H new ATOM 521 N GLN A 38 0.850 9.267 1.045 1.00 0.00 N ATOM 522 CA GLN A 38 1.234 8.446 2.229 1.00 0.00 C ATOM 523 C GLN A 38 1.013 6.963 1.924 1.00 0.00 C ATOM 524 O GLN A 38 0.245 6.607 1.052 1.00 0.00 O ATOM 525 CB GLN A 38 0.372 8.850 3.426 1.00 0.00 C ATOM 526 CG GLN A 38 1.182 9.751 4.361 1.00 0.00 C ATOM 527 CD GLN A 38 0.543 9.749 5.751 1.00 0.00 C ATOM 528 OE1 GLN A 38 -0.360 10.515 6.019 1.00 0.00 O ATOM 529 NE2 GLN A 38 0.977 8.912 6.654 1.00 0.00 N ATOM 0 H GLN A 38 0.076 8.898 0.493 1.00 0.00 H new ATOM 0 HA GLN A 38 2.286 8.614 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.521 9.373 3.084 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.036 7.962 3.961 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.212 9.398 4.422 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.216 10.766 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.736 8.268 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.557 8.902 7.584 1.00 0.00 H new ATOM 538 N CYS A 39 1.678 6.097 2.641 1.00 0.00 N ATOM 539 CA CYS A 39 1.510 4.635 2.403 1.00 0.00 C ATOM 540 C CYS A 39 2.678 3.879 3.040 1.00 0.00 C ATOM 541 O CYS A 39 3.604 4.472 3.557 1.00 0.00 O ATOM 542 CB CYS A 39 1.480 4.358 0.900 1.00 0.00 C ATOM 543 SG CYS A 39 -0.218 3.992 0.388 1.00 0.00 S ATOM 0 H CYS A 39 2.333 6.341 3.384 1.00 0.00 H new ATOM 0 HA CYS A 39 0.573 4.301 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.858 5.221 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.132 3.518 0.661 1.00 0.00 H new ATOM 548 N SER A 40 2.646 2.573 3.009 1.00 0.00 N ATOM 549 CA SER A 40 3.759 1.787 3.616 1.00 0.00 C ATOM 550 C SER A 40 3.497 0.292 3.420 1.00 0.00 C ATOM 551 O SER A 40 2.395 -0.122 3.120 1.00 0.00 O ATOM 552 CB SER A 40 3.845 2.099 5.110 1.00 0.00 C ATOM 553 OG SER A 40 2.533 2.278 5.630 1.00 0.00 O ATOM 0 H SER A 40 1.899 2.018 2.591 1.00 0.00 H new ATOM 0 HA SER A 40 4.699 2.055 3.133 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.349 1.287 5.634 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.438 2.999 5.272 1.00 0.00 H new ATOM 0 HG SER A 40 2.454 1.810 6.487 1.00 0.00 H new ATOM 559 N ASP A 41 4.504 -0.522 3.590 1.00 0.00 N ATOM 560 CA ASP A 41 4.317 -1.984 3.416 1.00 0.00 C ATOM 561 C ASP A 41 3.171 -2.460 4.311 1.00 0.00 C ATOM 562 O ASP A 41 2.396 -3.320 3.941 1.00 0.00 O ATOM 563 CB ASP A 41 5.607 -2.705 3.807 1.00 0.00 C ATOM 564 CG ASP A 41 6.815 -1.918 3.295 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.148 -0.917 3.908 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.387 -2.330 2.299 1.00 0.00 O ATOM 0 H ASP A 41 5.449 -0.233 3.843 1.00 0.00 H new ATOM 0 HA ASP A 41 4.077 -2.204 2.376 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.662 -2.810 4.891 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.613 -3.712 3.389 1.00 0.00 H new ATOM 571 N ASP A 42 3.053 -1.904 5.486 1.00 0.00 N ATOM 572 CA ASP A 42 1.954 -2.322 6.399 1.00 0.00 C ATOM 573 C ASP A 42 0.624 -1.803 5.851 1.00 0.00 C ATOM 574 O ASP A 42 -0.387 -2.475 5.907 1.00 0.00 O ATOM 575 CB ASP A 42 2.195 -1.737 7.793 1.00 0.00 C ATOM 576 CG ASP A 42 2.610 -0.269 7.668 1.00 0.00 C ATOM 577 OD1 ASP A 42 1.729 0.567 7.548 1.00 0.00 O ATOM 578 OD2 ASP A 42 3.801 -0.006 7.694 1.00 0.00 O ATOM 0 H ASP A 42 3.670 -1.179 5.852 1.00 0.00 H new ATOM 0 HA ASP A 42 1.926 -3.410 6.465 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.290 -1.820 8.395 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.972 -2.303 8.307 1.00 0.00 H new ATOM 583 N TYR A 43 0.620 -0.615 5.313 1.00 0.00 N ATOM 584 CA TYR A 43 -0.640 -0.055 4.753 1.00 0.00 C ATOM 585 C TYR A 43 -1.189 -1.025 3.702 1.00 0.00 C ATOM 586 O TYR A 43 -2.383 -1.122 3.492 1.00 0.00 O ATOM 587 CB TYR A 43 -0.342 1.318 4.122 1.00 0.00 C ATOM 588 CG TYR A 43 -1.251 1.569 2.939 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.864 1.151 1.658 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.480 2.213 3.123 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.706 1.380 0.563 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.323 2.443 2.027 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.935 2.026 0.748 1.00 0.00 C ATOM 594 OH TYR A 43 -3.765 2.250 -0.330 1.00 0.00 O ATOM 0 H TYR A 43 1.436 -0.008 5.237 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.384 0.074 5.539 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.479 2.103 4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.699 1.359 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.083 0.652 1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.779 2.533 4.110 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.408 1.059 -0.424 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -4.271 2.941 2.169 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.671 3.179 -0.628 1.00 0.00 H new ATOM 604 N ILE A 44 -0.325 -1.734 3.045 1.00 0.00 N ATOM 605 CA ILE A 44 -0.780 -2.696 2.004 1.00 0.00 C ATOM 606 C ILE A 44 -1.713 -3.730 2.651 1.00 0.00 C ATOM 607 O ILE A 44 -2.707 -4.129 2.076 1.00 0.00 O ATOM 608 CB ILE A 44 0.459 -3.371 1.377 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.579 -2.935 -0.083 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.358 -4.903 1.433 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.630 -1.830 -0.203 1.00 0.00 C ATOM 0 H ILE A 44 0.685 -1.691 3.182 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.332 -2.184 1.216 1.00 0.00 H new ATOM 0 HB ILE A 44 1.337 -3.066 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.858 -3.785 -0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.384 -2.576 -0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.248 -5.343 0.983 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.280 -5.225 2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.526 -5.230 0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.715 -1.520 -1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.332 -0.977 0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.593 -2.205 0.143 1.00 0.00 H new ATOM 623 N ARG A 45 -1.394 -4.166 3.837 1.00 0.00 N ATOM 624 CA ARG A 45 -2.253 -5.172 4.519 1.00 0.00 C ATOM 625 C ARG A 45 -3.725 -4.778 4.378 1.00 0.00 C ATOM 626 O ARG A 45 -4.543 -5.552 3.918 1.00 0.00 O ATOM 627 CB ARG A 45 -1.884 -5.234 6.003 1.00 0.00 C ATOM 628 CG ARG A 45 -0.612 -6.065 6.182 1.00 0.00 C ATOM 629 CD ARG A 45 -0.939 -7.334 6.971 1.00 0.00 C ATOM 630 NE ARG A 45 -1.133 -6.989 8.407 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.176 -7.213 9.266 1.00 0.00 C ATOM 632 NH1 ARG A 45 0.413 -8.376 9.297 1.00 0.00 N ATOM 633 NH2 ARG A 45 0.191 -6.273 10.095 1.00 0.00 N ATOM 0 H ARG A 45 -0.573 -3.868 4.364 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.096 -6.148 4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.731 -4.227 6.392 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.702 -5.675 6.573 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.195 -6.326 5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.145 -5.482 6.707 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.840 -7.801 6.573 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.132 -8.059 6.866 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.013 -6.578 8.719 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.126 -9.110 8.650 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.161 -8.551 9.968 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.270 -5.364 10.071 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.939 -6.448 10.766 1.00 0.00 H new ATOM 647 N SER A 46 -4.073 -3.586 4.777 1.00 0.00 N ATOM 648 CA SER A 46 -5.496 -3.155 4.675 1.00 0.00 C ATOM 649 C SER A 46 -5.840 -2.815 3.223 1.00 0.00 C ATOM 650 O SER A 46 -6.968 -2.499 2.905 1.00 0.00 O ATOM 651 CB SER A 46 -5.722 -1.926 5.556 1.00 0.00 C ATOM 652 OG SER A 46 -5.338 -0.760 4.841 1.00 0.00 O ATOM 0 H SER A 46 -3.435 -2.893 5.169 1.00 0.00 H new ATOM 0 HA SER A 46 -6.139 -3.969 5.011 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.771 -1.860 5.846 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.142 -2.011 6.475 1.00 0.00 H new ATOM 0 HG SER A 46 -4.457 -0.900 4.435 1.00 0.00 H new ATOM 658 N ALA A 47 -4.888 -2.890 2.337 1.00 0.00 N ATOM 659 CA ALA A 47 -5.184 -2.586 0.909 1.00 0.00 C ATOM 660 C ALA A 47 -5.312 -3.909 0.162 1.00 0.00 C ATOM 661 O ALA A 47 -6.008 -4.023 -0.827 1.00 0.00 O ATOM 662 CB ALA A 47 -4.055 -1.745 0.309 1.00 0.00 C ATOM 0 H ALA A 47 -3.922 -3.147 2.538 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.111 -2.018 0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.279 -1.527 -0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.963 -0.811 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.117 -2.297 0.371 1.00 0.00 H new ATOM 668 N CYS A 48 -4.657 -4.917 0.660 1.00 0.00 N ATOM 669 CA CYS A 48 -4.733 -6.262 0.033 1.00 0.00 C ATOM 670 C CYS A 48 -5.685 -7.137 0.848 1.00 0.00 C ATOM 671 O CYS A 48 -6.533 -7.817 0.308 1.00 0.00 O ATOM 672 CB CYS A 48 -3.340 -6.897 0.004 1.00 0.00 C ATOM 673 SG CYS A 48 -2.660 -6.835 -1.667 1.00 0.00 S ATOM 0 H CYS A 48 -4.063 -4.865 1.488 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.102 -6.172 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.679 -6.372 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.397 -7.931 0.343 1.00 0.00 H new ATOM 678 N CYS A 49 -5.557 -7.127 2.146 1.00 0.00 N ATOM 679 CA CYS A 49 -6.464 -7.965 2.981 1.00 0.00 C ATOM 680 C CYS A 49 -6.752 -7.259 4.308 1.00 0.00 C ATOM 681 O CYS A 49 -6.248 -7.649 5.343 1.00 0.00 O ATOM 682 CB CYS A 49 -5.821 -9.335 3.253 1.00 0.00 C ATOM 683 SG CYS A 49 -4.014 -9.222 3.135 1.00 0.00 S ATOM 0 H CYS A 49 -4.869 -6.579 2.662 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.399 -8.113 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.105 -9.687 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.193 -10.067 2.536 1.00 0.00 H new ATOM 688 N PRO A 50 -7.574 -6.241 4.235 1.00 0.00 N ATOM 689 CA PRO A 50 -7.979 -5.455 5.411 1.00 0.00 C ATOM 690 C PRO A 50 -9.046 -6.206 6.213 1.00 0.00 C ATOM 691 O PRO A 50 -9.713 -7.046 5.631 1.00 0.00 O ATOM 692 CB PRO A 50 -8.555 -4.170 4.806 1.00 0.00 C ATOM 693 CG PRO A 50 -8.951 -4.510 3.352 1.00 0.00 C ATOM 694 CD PRO A 50 -8.175 -5.782 2.965 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.178 -5.928 7.393 1.00 0.00 O ATOM 0 HA PRO A 50 -7.158 -5.263 6.102 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.420 -3.828 5.374 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.819 -3.366 4.830 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.026 -4.674 3.272 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.703 -3.687 2.681 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.836 -6.538 2.541 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.411 -5.570 2.217 1.00 0.00 H new