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+ -169:sc= 0.273 (180deg=0.224) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.35 K(o=-0.35,f=-2.5!) USER MOD Single : A 25 GLN : amide:sc= -0.256 K(o=-0.26,f=-2.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 38 GLN : amide:sc= -0.251 K(o=-0.25,f=-2.8!) USER MOD Single : A 40 SER OG : rot 180:sc= -1.7! USER MOD Single : A 43 TYR OH : rot 70:sc= -5.45! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.389 7.067 -12.059 1.00 0.00 N ATOM 64 CA ALA A 5 -2.334 5.628 -11.706 1.00 0.00 C ATOM 65 C ALA A 5 -2.183 5.536 -10.200 1.00 0.00 C ATOM 66 O ALA A 5 -1.111 5.701 -9.651 1.00 0.00 O ATOM 67 CB ALA A 5 -1.145 4.957 -12.399 1.00 0.00 C ATOM 0 HA ALA A 5 -3.240 5.118 -12.033 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.116 3.901 -12.131 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.251 5.055 -13.479 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.220 5.437 -12.080 1.00 0.00 H new ATOM 73 N CYS A 6 -3.266 5.319 -9.529 1.00 0.00 N ATOM 74 CA CYS A 6 -3.227 5.265 -8.051 1.00 0.00 C ATOM 75 C CYS A 6 -4.097 4.114 -7.539 1.00 0.00 C ATOM 76 O CYS A 6 -3.595 3.081 -7.146 1.00 0.00 O ATOM 77 CB CYS A 6 -3.771 6.588 -7.530 1.00 0.00 C ATOM 78 SG CYS A 6 -2.624 7.922 -7.958 1.00 0.00 S ATOM 0 H CYS A 6 -4.187 5.175 -9.943 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.206 5.100 -7.705 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.752 6.785 -7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.902 6.539 -6.449 1.00 0.00 H new ATOM 83 N GLY A 7 -5.395 4.266 -7.558 1.00 0.00 N ATOM 84 CA GLY A 7 -6.266 3.164 -7.082 1.00 0.00 C ATOM 85 C GLY A 7 -5.815 1.911 -7.794 1.00 0.00 C ATOM 86 O GLY A 7 -5.672 0.853 -7.211 1.00 0.00 O ATOM 0 H GLY A 7 -5.883 5.102 -7.881 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.183 3.045 -6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.312 3.377 -7.300 1.00 0.00 H new ATOM 90 N ARG A 8 -5.553 2.038 -9.058 1.00 0.00 N ATOM 91 CA ARG A 8 -5.076 0.878 -9.822 1.00 0.00 C ATOM 92 C ARG A 8 -3.678 0.532 -9.325 1.00 0.00 C ATOM 93 O ARG A 8 -3.392 -0.580 -8.927 1.00 0.00 O ATOM 94 CB ARG A 8 -5.018 1.236 -11.305 1.00 0.00 C ATOM 95 CG ARG A 8 -5.015 -0.043 -12.132 1.00 0.00 C ATOM 96 CD ARG A 8 -3.666 -0.749 -11.988 1.00 0.00 C ATOM 97 NE ARG A 8 -3.598 -1.891 -12.944 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.596 -2.728 -13.035 1.00 0.00 C ATOM 99 NH1 ARG A 8 -5.390 -2.911 -12.015 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.799 -3.383 -14.145 1.00 0.00 N ATOM 0 H ARG A 8 -5.651 2.902 -9.591 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.747 0.030 -9.689 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.873 1.855 -11.575 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.122 1.821 -11.515 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.818 -0.702 -11.802 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.204 0.190 -13.180 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.854 -0.048 -12.183 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.538 -1.108 -10.967 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.771 -2.019 -13.527 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.231 -2.400 -11.147 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.170 -3.565 -12.086 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.178 -3.241 -14.942 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.579 -4.037 -14.216 1.00 0.00 H new ATOM 114 N LYS A 9 -2.812 1.502 -9.336 1.00 0.00 N ATOM 115 CA LYS A 9 -1.421 1.287 -8.857 1.00 0.00 C ATOM 116 C LYS A 9 -1.463 0.582 -7.497 1.00 0.00 C ATOM 117 O LYS A 9 -0.605 -0.218 -7.178 1.00 0.00 O ATOM 118 CB LYS A 9 -0.731 2.656 -8.733 1.00 0.00 C ATOM 119 CG LYS A 9 0.424 2.601 -7.725 1.00 0.00 C ATOM 120 CD LYS A 9 1.680 3.204 -8.358 1.00 0.00 C ATOM 121 CE LYS A 9 1.930 4.595 -7.771 1.00 0.00 C ATOM 122 NZ LYS A 9 1.931 5.605 -8.866 1.00 0.00 N ATOM 0 H LYS A 9 -3.011 2.448 -9.661 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.864 0.664 -9.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.353 2.966 -9.707 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.457 3.406 -8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.159 3.150 -6.821 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.613 1.570 -7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.539 2.559 -8.172 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.559 3.270 -9.439 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.158 4.837 -7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.884 4.613 -7.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.282 6.513 -8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.548 5.280 -9.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.963 5.728 -9.226 1.00 0.00 H new ATOM 136 N LEU A 10 -2.449 0.871 -6.691 1.00 0.00 N ATOM 137 CA LEU A 10 -2.536 0.219 -5.363 1.00 0.00 C ATOM 138 C LEU A 10 -2.684 -1.290 -5.547 1.00 0.00 C ATOM 139 O LEU A 10 -2.016 -2.070 -4.900 1.00 0.00 O ATOM 140 CB LEU A 10 -3.750 0.772 -4.612 1.00 0.00 C ATOM 141 CG LEU A 10 -3.340 1.971 -3.748 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.065 1.644 -2.972 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.086 3.184 -4.644 1.00 0.00 C ATOM 0 H LEU A 10 -3.197 1.532 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.631 0.422 -4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.520 1.073 -5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.183 -0.006 -3.984 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.143 2.193 -3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.781 2.501 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.242 0.782 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.261 1.415 -3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.795 4.036 -4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.287 2.955 -5.349 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.995 3.427 -5.193 1.00 0.00 H new ATOM 155 N ILE A 11 -3.547 -1.712 -6.427 1.00 0.00 N ATOM 156 CA ILE A 11 -3.716 -3.167 -6.648 1.00 0.00 C ATOM 157 C ILE A 11 -2.585 -3.662 -7.544 1.00 0.00 C ATOM 158 O ILE A 11 -2.290 -4.838 -7.601 1.00 0.00 O ATOM 159 CB ILE A 11 -5.052 -3.419 -7.337 1.00 0.00 C ATOM 160 CG1 ILE A 11 -5.138 -4.885 -7.748 1.00 0.00 C ATOM 161 CG2 ILE A 11 -5.146 -2.538 -8.581 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.855 -5.772 -6.535 1.00 0.00 C ATOM 0 H ILE A 11 -4.140 -1.111 -7.000 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.693 -3.694 -5.694 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.870 -3.183 -6.656 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.128 -5.104 -8.149 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.420 -5.094 -8.541 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.099 -2.713 -9.079 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.075 -1.490 -8.291 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.331 -2.782 -9.262 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.916 -6.820 -6.828 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.856 -5.560 -6.154 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.591 -5.569 -5.757 1.00 0.00 H new ATOM 174 N SER A 12 -1.951 -2.766 -8.246 1.00 0.00 N ATOM 175 CA SER A 12 -0.837 -3.170 -9.145 1.00 0.00 C ATOM 176 C SER A 12 0.428 -3.394 -8.318 1.00 0.00 C ATOM 177 O SER A 12 1.042 -4.439 -8.378 1.00 0.00 O ATOM 178 CB SER A 12 -0.584 -2.065 -10.165 1.00 0.00 C ATOM 179 OG SER A 12 -0.261 -2.647 -11.420 1.00 0.00 O ATOM 0 H SER A 12 -2.158 -1.767 -8.235 1.00 0.00 H new ATOM 0 HA SER A 12 -1.103 -4.092 -9.662 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.468 -1.434 -10.261 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.231 -1.424 -9.829 1.00 0.00 H new ATOM 0 HG SER A 12 -0.100 -1.938 -12.077 1.00 0.00 H new ATOM 185 N LEU A 13 0.827 -2.419 -7.548 1.00 0.00 N ATOM 186 CA LEU A 13 2.052 -2.588 -6.731 1.00 0.00 C ATOM 187 C LEU A 13 1.852 -3.751 -5.756 1.00 0.00 C ATOM 188 O LEU A 13 2.765 -4.506 -5.489 1.00 0.00 O ATOM 189 CB LEU A 13 2.358 -1.270 -5.991 1.00 0.00 C ATOM 190 CG LEU A 13 1.852 -1.299 -4.543 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.485 -0.146 -3.762 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.333 -1.141 -4.531 1.00 0.00 C ATOM 0 H LEU A 13 0.358 -1.519 -7.452 1.00 0.00 H new ATOM 0 HA LEU A 13 2.905 -2.823 -7.367 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.433 -1.091 -5.997 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.894 -0.439 -6.522 1.00 0.00 H new ATOM 0 HG LEU A 13 2.124 -2.248 -4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.127 -0.164 -2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.570 -0.253 -3.771 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.210 0.802 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.027 -1.162 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.062 -0.191 -4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.122 -1.958 -5.091 1.00 0.00 H new ATOM 204 N VAL A 14 0.667 -3.916 -5.227 1.00 0.00 N ATOM 205 CA VAL A 14 0.447 -5.047 -4.284 1.00 0.00 C ATOM 206 C VAL A 14 0.414 -6.349 -5.062 1.00 0.00 C ATOM 207 O VAL A 14 0.928 -7.354 -4.617 1.00 0.00 O ATOM 208 CB VAL A 14 -0.863 -4.883 -3.526 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.764 -3.683 -2.597 1.00 0.00 C ATOM 210 CG2 VAL A 14 -2.000 -4.683 -4.514 1.00 0.00 C ATOM 0 H VAL A 14 -0.145 -3.325 -5.405 1.00 0.00 H new ATOM 0 HA VAL A 14 1.264 -5.057 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.058 -5.778 -2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.702 -3.565 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.049 -3.838 -1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.568 -2.785 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.938 -4.566 -3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.812 -3.790 -5.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.068 -5.550 -5.171 1.00 0.00 H new ATOM 220 N MET A 15 -0.173 -6.357 -6.227 1.00 0.00 N ATOM 221 CA MET A 15 -0.203 -7.615 -6.999 1.00 0.00 C ATOM 222 C MET A 15 1.205 -8.204 -7.016 1.00 0.00 C ATOM 223 O MET A 15 1.393 -9.399 -7.134 1.00 0.00 O ATOM 224 CB MET A 15 -0.701 -7.333 -8.419 1.00 0.00 C ATOM 225 CG MET A 15 0.436 -6.777 -9.277 1.00 0.00 C ATOM 226 SD MET A 15 0.974 -8.041 -10.456 1.00 0.00 S ATOM 227 CE MET A 15 0.504 -7.161 -11.966 1.00 0.00 C ATOM 0 H MET A 15 -0.625 -5.556 -6.667 1.00 0.00 H new ATOM 0 HA MET A 15 -0.884 -8.332 -6.541 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.088 -8.249 -8.865 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.525 -6.620 -8.388 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.102 -5.886 -9.809 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.271 -6.476 -8.644 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.751 -7.771 -12.835 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.568 -6.965 -11.954 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.045 -6.216 -12.020 1.00 0.00 H new ATOM 237 N ALA A 16 2.194 -7.368 -6.868 1.00 0.00 N ATOM 238 CA ALA A 16 3.595 -7.859 -6.847 1.00 0.00 C ATOM 239 C ALA A 16 4.021 -8.077 -5.394 1.00 0.00 C ATOM 240 O ALA A 16 4.920 -8.843 -5.110 1.00 0.00 O ATOM 241 CB ALA A 16 4.512 -6.822 -7.498 1.00 0.00 C ATOM 0 H ALA A 16 2.089 -6.359 -6.760 1.00 0.00 H new ATOM 0 HA ALA A 16 3.666 -8.796 -7.399 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.540 -7.184 -7.482 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.201 -6.658 -8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.449 -5.884 -6.947 1.00 0.00 H new ATOM 247 N VAL A 17 3.382 -7.407 -4.466 1.00 0.00 N ATOM 248 CA VAL A 17 3.760 -7.581 -3.039 1.00 0.00 C ATOM 249 C VAL A 17 2.911 -8.699 -2.431 1.00 0.00 C ATOM 250 O VAL A 17 3.377 -9.488 -1.633 1.00 0.00 O ATOM 251 CB VAL A 17 3.546 -6.264 -2.279 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.814 -5.082 -3.215 1.00 0.00 C ATOM 253 CG2 VAL A 17 2.112 -6.173 -1.747 1.00 0.00 C ATOM 0 H VAL A 17 2.620 -6.752 -4.639 1.00 0.00 H new ATOM 0 HA VAL A 17 4.813 -7.852 -2.964 1.00 0.00 H new ATOM 0 HB VAL A 17 4.236 -6.235 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.662 -4.148 -2.674 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.842 -5.129 -3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.130 -5.126 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.981 -5.232 -1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.411 -6.216 -2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.922 -7.005 -1.069 1.00 0.00 H new ATOM 263 N CYS A 18 1.670 -8.776 -2.820 1.00 0.00 N ATOM 264 CA CYS A 18 0.786 -9.845 -2.290 1.00 0.00 C ATOM 265 C CYS A 18 0.999 -11.101 -3.139 1.00 0.00 C ATOM 266 O CYS A 18 1.423 -12.128 -2.647 1.00 0.00 O ATOM 267 CB CYS A 18 -0.674 -9.378 -2.356 1.00 0.00 C ATOM 268 SG CYS A 18 -0.822 -7.789 -1.490 1.00 0.00 S ATOM 0 H CYS A 18 1.230 -8.141 -3.485 1.00 0.00 H new ATOM 0 HA CYS A 18 1.023 -10.067 -1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.990 -9.273 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.328 -10.120 -1.898 1.00 0.00 H new ATOM 273 N GLY A 19 0.728 -11.026 -4.418 1.00 0.00 N ATOM 274 CA GLY A 19 0.939 -12.215 -5.295 1.00 0.00 C ATOM 275 C GLY A 19 -0.319 -13.074 -5.300 1.00 0.00 C ATOM 276 O GLY A 19 -0.552 -13.853 -6.203 1.00 0.00 O ATOM 0 H GLY A 19 0.371 -10.195 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.177 -11.894 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.788 -12.797 -4.938 1.00 0.00 H new ATOM 280 N ASP A 20 -1.136 -12.931 -4.300 1.00 0.00 N ATOM 281 CA ASP A 20 -2.385 -13.728 -4.238 1.00 0.00 C ATOM 282 C ASP A 20 -3.569 -12.802 -4.495 1.00 0.00 C ATOM 283 O ASP A 20 -4.712 -13.177 -4.317 1.00 0.00 O ATOM 284 CB ASP A 20 -2.520 -14.359 -2.851 1.00 0.00 C ATOM 285 CG ASP A 20 -2.457 -13.263 -1.787 1.00 0.00 C ATOM 286 OD1 ASP A 20 -3.228 -12.323 -1.886 1.00 0.00 O ATOM 287 OD2 ASP A 20 -1.637 -13.381 -0.890 1.00 0.00 O ATOM 0 H ASP A 20 -0.991 -12.292 -3.518 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.361 -14.518 -4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.463 -14.901 -2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.722 -15.084 -2.690 1.00 0.00 H new ATOM 292 N LEU A 21 -3.307 -11.592 -4.916 1.00 0.00 N ATOM 293 CA LEU A 21 -4.418 -10.649 -5.185 1.00 0.00 C ATOM 294 C LEU A 21 -5.416 -10.734 -4.034 1.00 0.00 C ATOM 295 O LEU A 21 -6.600 -10.917 -4.231 1.00 0.00 O ATOM 296 CB LEU A 21 -5.086 -11.054 -6.487 1.00 0.00 C ATOM 297 CG LEU A 21 -5.669 -9.824 -7.180 1.00 0.00 C ATOM 298 CD1 LEU A 21 -6.455 -8.991 -6.169 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.532 -8.981 -7.762 1.00 0.00 C ATOM 0 H LEU A 21 -2.371 -11.222 -5.083 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.051 -9.626 -5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.362 -11.541 -7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.876 -11.779 -6.290 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.335 -10.141 -7.982 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.870 -8.114 -6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.265 -9.591 -5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.791 -8.673 -5.365 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.947 -8.103 -8.257 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.866 -8.665 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.972 -9.574 -8.485 1.00 0.00 H new ATOM 311 N CYS A 22 -4.919 -10.621 -2.834 1.00 0.00 N ATOM 312 CA CYS A 22 -5.783 -10.708 -1.620 1.00 0.00 C ATOM 313 C CYS A 22 -7.182 -10.147 -1.902 1.00 0.00 C ATOM 314 O CYS A 22 -8.129 -10.890 -2.073 1.00 0.00 O ATOM 315 CB CYS A 22 -5.133 -9.918 -0.483 1.00 0.00 C ATOM 316 SG CYS A 22 -5.912 -10.377 1.085 1.00 0.00 S ATOM 0 H CYS A 22 -3.930 -10.469 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.885 -11.756 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.064 -10.125 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.244 -8.848 -0.658 1.00 0.00 H new ATOM 321 N ASN A 23 -7.332 -8.850 -1.944 1.00 0.00 N ATOM 322 CA ASN A 23 -8.683 -8.274 -2.208 1.00 0.00 C ATOM 323 C ASN A 23 -8.606 -6.742 -2.232 1.00 0.00 C ATOM 324 O ASN A 23 -8.666 -6.107 -1.199 1.00 0.00 O ATOM 325 CB ASN A 23 -9.642 -8.713 -1.099 1.00 0.00 C ATOM 326 CG ASN A 23 -11.038 -8.149 -1.374 1.00 0.00 C ATOM 327 OD1 ASN A 23 -11.295 -7.624 -2.439 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.958 -8.237 -0.452 1.00 0.00 N ATOM 0 H ASN A 23 -6.585 -8.169 -1.808 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.042 -8.629 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.682 -9.801 -1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.281 -8.362 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.892 -7.865 -0.626 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.743 -8.678 0.442 1.00 0.00 H new ATOM 335 N PRO A 24 -8.487 -6.196 -3.416 1.00 0.00 N ATOM 336 CA PRO A 24 -8.415 -4.738 -3.612 1.00 0.00 C ATOM 337 C PRO A 24 -9.816 -4.125 -3.506 1.00 0.00 C ATOM 338 O PRO A 24 -10.493 -3.923 -4.493 1.00 0.00 O ATOM 339 CB PRO A 24 -7.856 -4.594 -5.030 1.00 0.00 C ATOM 340 CG PRO A 24 -8.171 -5.922 -5.760 1.00 0.00 C ATOM 341 CD PRO A 24 -8.411 -6.979 -4.665 1.00 0.00 C ATOM 0 HA PRO A 24 -7.801 -4.229 -2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.315 -3.750 -5.545 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.782 -4.408 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.050 -5.816 -6.396 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.344 -6.215 -6.407 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.332 -7.535 -4.843 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.601 -7.707 -4.630 1.00 0.00 H new ATOM 349 N GLN A 25 -10.254 -3.836 -2.311 1.00 0.00 N ATOM 350 CA GLN A 25 -11.604 -3.247 -2.127 1.00 0.00 C ATOM 351 C GLN A 25 -11.710 -1.933 -2.909 1.00 0.00 C ATOM 352 O GLN A 25 -10.724 -1.389 -3.364 1.00 0.00 O ATOM 353 CB GLN A 25 -11.818 -2.983 -0.639 1.00 0.00 C ATOM 354 CG GLN A 25 -12.225 -4.287 0.051 1.00 0.00 C ATOM 355 CD GLN A 25 -13.182 -3.983 1.204 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.772 -2.923 1.258 1.00 0.00 O ATOM 357 NE2 GLN A 25 -13.362 -4.880 2.135 1.00 0.00 N ATOM 0 H GLN A 25 -9.728 -3.985 -1.450 1.00 0.00 H new ATOM 0 HA GLN A 25 -12.364 -3.935 -2.497 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.904 -2.591 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.591 -2.227 -0.499 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.704 -4.955 -0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.341 -4.803 0.426 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.866 -5.770 2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.999 -4.691 2.909 1.00 0.00 H new ATOM 366 N GLU A 26 -12.902 -1.424 -3.070 1.00 0.00 N ATOM 367 CA GLU A 26 -13.072 -0.150 -3.826 1.00 0.00 C ATOM 368 C GLU A 26 -13.657 0.923 -2.902 1.00 0.00 C ATOM 369 O GLU A 26 -14.761 1.391 -3.098 1.00 0.00 O ATOM 370 CB GLU A 26 -14.020 -0.378 -5.005 1.00 0.00 C ATOM 371 CG GLU A 26 -15.382 -0.842 -4.486 1.00 0.00 C ATOM 372 CD GLU A 26 -15.747 -2.180 -5.130 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.842 -2.960 -5.383 1.00 0.00 O ATOM 374 OE2 GLU A 26 -16.924 -2.403 -5.358 1.00 0.00 O ATOM 0 H GLU A 26 -13.764 -1.835 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.102 0.181 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -14.132 0.543 -5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.603 -1.125 -5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.353 -0.945 -3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.143 -0.097 -4.716 1.00 0.00 H new ATOM 381 N GLY A 27 -12.920 1.321 -1.900 1.00 0.00 N ATOM 382 CA GLY A 27 -13.429 2.366 -0.968 1.00 0.00 C ATOM 383 C GLY A 27 -12.680 3.677 -1.214 1.00 0.00 C ATOM 384 O GLY A 27 -12.831 4.637 -0.484 1.00 0.00 O ATOM 0 H GLY A 27 -11.987 0.967 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.499 2.512 -1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.293 2.045 0.065 1.00 0.00 H new ATOM 388 N LYS A 28 -11.871 3.725 -2.240 1.00 0.00 N ATOM 389 CA LYS A 28 -11.110 4.973 -2.535 1.00 0.00 C ATOM 390 C LYS A 28 -10.551 5.552 -1.235 1.00 0.00 C ATOM 391 O LYS A 28 -10.742 6.712 -0.928 1.00 0.00 O ATOM 392 CB LYS A 28 -12.040 5.995 -3.191 1.00 0.00 C ATOM 393 CG LYS A 28 -11.354 6.590 -4.422 1.00 0.00 C ATOM 394 CD LYS A 28 -9.979 7.134 -4.028 1.00 0.00 C ATOM 395 CE LYS A 28 -9.143 7.376 -5.286 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.366 8.639 -5.131 1.00 0.00 N ATOM 0 H LYS A 28 -11.705 2.953 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.287 4.744 -3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.977 5.518 -3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.288 6.785 -2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.248 5.829 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.966 7.388 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.091 8.063 -3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.471 6.427 -3.372 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.466 6.538 -5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.791 7.440 -6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.797 8.804 -5.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.021 9.435 -4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.737 8.561 -4.307 1.00 0.00 H new ATOM 410 N ASP A 29 -9.864 4.753 -0.468 1.00 0.00 N ATOM 411 CA ASP A 29 -9.294 5.260 0.811 1.00 0.00 C ATOM 412 C ASP A 29 -7.813 4.883 0.895 1.00 0.00 C ATOM 413 O ASP A 29 -6.955 5.733 1.012 1.00 0.00 O ATOM 414 CB ASP A 29 -10.050 4.642 1.988 1.00 0.00 C ATOM 415 CG ASP A 29 -11.272 5.502 2.315 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.126 6.713 2.353 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.333 4.937 2.522 1.00 0.00 O ATOM 0 H ASP A 29 -9.673 3.772 -0.671 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.393 6.345 0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.361 3.627 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.397 4.573 2.858 1.00 0.00 H new ATOM 422 N ILE A 30 -7.504 3.617 0.834 1.00 0.00 N ATOM 423 CA ILE A 30 -6.082 3.201 0.905 1.00 0.00 C ATOM 424 C ILE A 30 -5.310 3.835 -0.248 1.00 0.00 C ATOM 425 O ILE A 30 -4.178 4.254 -0.101 1.00 0.00 O ATOM 426 CB ILE A 30 -5.992 1.677 0.813 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.049 1.147 -0.158 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.221 1.066 2.195 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.428 0.058 -1.036 1.00 0.00 C ATOM 0 H ILE A 30 -8.176 2.856 0.738 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.651 3.530 1.851 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.002 1.402 0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.898 0.745 0.395 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.429 1.958 -0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.157 -0.020 2.128 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.461 1.433 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.209 1.349 2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.178 -0.322 -1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.593 0.476 -1.598 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.070 -0.757 -0.407 1.00 0.00 H new ATOM 441 N ALA A 31 -5.917 3.910 -1.393 1.00 0.00 N ATOM 442 CA ALA A 31 -5.230 4.511 -2.570 1.00 0.00 C ATOM 443 C ALA A 31 -5.307 6.038 -2.497 1.00 0.00 C ATOM 444 O ALA A 31 -4.760 6.733 -3.330 1.00 0.00 O ATOM 445 CB ALA A 31 -5.909 4.031 -3.853 1.00 0.00 C ATOM 0 H ALA A 31 -6.866 3.580 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.184 4.204 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.408 4.470 -4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.849 2.944 -3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.955 4.336 -3.847 1.00 0.00 H new ATOM 451 N THR A 32 -5.975 6.571 -1.511 1.00 0.00 N ATOM 452 CA THR A 32 -6.069 8.054 -1.406 1.00 0.00 C ATOM 453 C THR A 32 -4.747 8.597 -0.861 1.00 0.00 C ATOM 454 O THR A 32 -4.411 9.751 -1.043 1.00 0.00 O ATOM 455 CB THR A 32 -7.223 8.437 -0.470 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.604 9.784 -0.718 1.00 0.00 O ATOM 457 CG2 THR A 32 -6.786 8.293 0.989 1.00 0.00 C ATOM 0 H THR A 32 -6.456 6.048 -0.779 1.00 0.00 H new ATOM 0 HA THR A 32 -6.261 8.483 -2.389 1.00 0.00 H new ATOM 0 HB THR A 32 -8.068 7.774 -0.656 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.342 10.030 -0.122 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.612 8.567 1.645 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.497 7.260 1.182 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.937 8.949 1.181 1.00 0.00 H new ATOM 465 N GLU A 33 -3.996 7.766 -0.198 1.00 0.00 N ATOM 466 CA GLU A 33 -2.691 8.213 0.361 1.00 0.00 C ATOM 467 C GLU A 33 -1.553 7.639 -0.484 1.00 0.00 C ATOM 468 O GLU A 33 -0.492 8.221 -0.597 1.00 0.00 O ATOM 469 CB GLU A 33 -2.561 7.715 1.800 1.00 0.00 C ATOM 470 CG GLU A 33 -2.832 6.211 1.847 1.00 0.00 C ATOM 471 CD GLU A 33 -2.202 5.616 3.108 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.420 6.171 4.172 1.00 0.00 O ATOM 473 OE2 GLU A 33 -1.513 4.617 2.988 1.00 0.00 O ATOM 0 H GLU A 33 -4.231 6.790 -0.018 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.639 9.302 0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.562 7.927 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.265 8.242 2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.906 6.024 1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.420 5.729 0.960 1.00 0.00 H new ATOM 480 N CYS A 34 -1.766 6.494 -1.075 1.00 0.00 N ATOM 481 CA CYS A 34 -0.701 5.869 -1.908 1.00 0.00 C ATOM 482 C CYS A 34 -0.781 6.402 -3.341 1.00 0.00 C ATOM 483 O CYS A 34 0.100 6.171 -4.146 1.00 0.00 O ATOM 484 CB CYS A 34 -0.899 4.354 -1.924 1.00 0.00 C ATOM 485 SG CYS A 34 0.244 3.585 -0.753 1.00 0.00 S ATOM 0 H CYS A 34 -2.635 5.964 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 34 0.274 6.112 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.927 4.108 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.726 3.964 -2.927 1.00 0.00 H new ATOM 490 N CYS A 35 -1.822 7.116 -3.665 1.00 0.00 N ATOM 491 CA CYS A 35 -1.945 7.663 -5.045 1.00 0.00 C ATOM 492 C CYS A 35 -0.624 8.321 -5.432 1.00 0.00 C ATOM 493 O CYS A 35 -0.287 8.438 -6.594 1.00 0.00 O ATOM 494 CB CYS A 35 -3.065 8.706 -5.080 1.00 0.00 C ATOM 495 SG CYS A 35 -3.151 9.436 -6.732 1.00 0.00 S ATOM 0 H CYS A 35 -2.592 7.344 -3.036 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.178 6.861 -5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.018 8.242 -4.825 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.879 9.481 -4.337 1.00 0.00 H new ATOM 500 N GLY A 36 0.128 8.752 -4.458 1.00 0.00 N ATOM 501 CA GLY A 36 1.435 9.405 -4.751 1.00 0.00 C ATOM 502 C GLY A 36 1.852 10.259 -3.555 1.00 0.00 C ATOM 503 O GLY A 36 2.176 11.422 -3.694 1.00 0.00 O ATOM 0 H GLY A 36 -0.107 8.680 -3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.194 8.650 -4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.353 10.025 -5.644 1.00 0.00 H new ATOM 507 N ASN A 37 1.845 9.695 -2.378 1.00 0.00 N ATOM 508 CA ASN A 37 2.238 10.484 -1.178 1.00 0.00 C ATOM 509 C ASN A 37 2.741 9.546 -0.077 1.00 0.00 C ATOM 510 O ASN A 37 3.926 9.459 0.179 1.00 0.00 O ATOM 511 CB ASN A 37 1.025 11.266 -0.669 1.00 0.00 C ATOM 512 CG ASN A 37 1.419 12.071 0.569 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.355 12.845 0.533 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.740 11.921 1.674 1.00 0.00 N ATOM 0 H ASN A 37 1.585 8.726 -2.197 1.00 0.00 H new ATOM 0 HA ASN A 37 3.036 11.176 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.657 11.934 -1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.213 10.581 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.995 12.453 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.046 11.272 1.705 1.00 0.00 H new ATOM 521 N GLN A 38 1.854 8.858 0.588 1.00 0.00 N ATOM 522 CA GLN A 38 2.288 7.949 1.679 1.00 0.00 C ATOM 523 C GLN A 38 1.988 6.491 1.311 1.00 0.00 C ATOM 524 O GLN A 38 1.019 6.191 0.642 1.00 0.00 O ATOM 525 CB GLN A 38 1.531 8.314 2.952 1.00 0.00 C ATOM 526 CG GLN A 38 2.137 7.555 4.126 1.00 0.00 C ATOM 527 CD GLN A 38 2.007 8.392 5.400 1.00 0.00 C ATOM 528 OE1 GLN A 38 1.825 9.591 5.337 1.00 0.00 O ATOM 529 NE2 GLN A 38 2.093 7.806 6.565 1.00 0.00 N ATOM 0 H GLN A 38 0.848 8.888 0.421 1.00 0.00 H new ATOM 0 HA GLN A 38 3.362 8.057 1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.588 9.388 3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.475 8.064 2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.631 6.598 4.254 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.186 7.336 3.928 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.246 6.799 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.007 8.356 7.420 1.00 0.00 H new ATOM 538 N CYS A 39 2.815 5.586 1.762 1.00 0.00 N ATOM 539 CA CYS A 39 2.595 4.140 1.466 1.00 0.00 C ATOM 540 C CYS A 39 3.343 3.309 2.510 1.00 0.00 C ATOM 541 O CYS A 39 4.007 3.843 3.377 1.00 0.00 O ATOM 542 CB CYS A 39 3.141 3.801 0.079 1.00 0.00 C ATOM 543 SG CYS A 39 2.027 4.420 -1.198 1.00 0.00 S ATOM 0 H CYS A 39 3.640 5.788 2.327 1.00 0.00 H new ATOM 0 HA CYS A 39 1.528 3.921 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.131 4.240 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.256 2.722 -0.021 1.00 0.00 H new ATOM 548 N SER A 40 3.254 2.008 2.437 1.00 0.00 N ATOM 549 CA SER A 40 3.977 1.166 3.431 1.00 0.00 C ATOM 550 C SER A 40 3.513 -0.285 3.319 1.00 0.00 C ATOM 551 O SER A 40 2.354 -0.561 3.083 1.00 0.00 O ATOM 552 CB SER A 40 3.693 1.683 4.842 1.00 0.00 C ATOM 553 OG SER A 40 2.491 2.443 4.831 1.00 0.00 O ATOM 0 H SER A 40 2.716 1.496 1.738 1.00 0.00 H new ATOM 0 HA SER A 40 5.047 1.217 3.231 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.602 0.848 5.536 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.523 2.298 5.190 1.00 0.00 H new ATOM 0 HG SER A 40 2.305 2.775 5.734 1.00 0.00 H new ATOM 559 N ASP A 41 4.410 -1.217 3.497 1.00 0.00 N ATOM 560 CA ASP A 41 4.023 -2.646 3.413 1.00 0.00 C ATOM 561 C ASP A 41 2.823 -2.883 4.327 1.00 0.00 C ATOM 562 O ASP A 41 1.849 -3.500 3.946 1.00 0.00 O ATOM 563 CB ASP A 41 5.195 -3.515 3.868 1.00 0.00 C ATOM 564 CG ASP A 41 6.508 -2.934 3.336 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.041 -2.043 3.976 1.00 0.00 O ATOM 566 OD2 ASP A 41 6.957 -3.389 2.297 1.00 0.00 O ATOM 0 H ASP A 41 5.395 -1.045 3.697 1.00 0.00 H new ATOM 0 HA ASP A 41 3.762 -2.904 2.387 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.223 -3.563 4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.065 -4.535 3.507 1.00 0.00 H new ATOM 571 N ASP A 42 2.881 -2.382 5.531 1.00 0.00 N ATOM 572 CA ASP A 42 1.740 -2.566 6.465 1.00 0.00 C ATOM 573 C ASP A 42 0.495 -1.937 5.842 1.00 0.00 C ATOM 574 O ASP A 42 -0.580 -2.500 5.869 1.00 0.00 O ATOM 575 CB ASP A 42 2.050 -1.878 7.798 1.00 0.00 C ATOM 576 CG ASP A 42 3.392 -2.380 8.334 1.00 0.00 C ATOM 577 OD1 ASP A 42 4.409 -2.019 7.764 1.00 0.00 O ATOM 578 OD2 ASP A 42 3.380 -3.117 9.306 1.00 0.00 O ATOM 0 H ASP A 42 3.669 -1.854 5.906 1.00 0.00 H new ATOM 0 HA ASP A 42 1.573 -3.628 6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.083 -0.797 7.662 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.259 -2.085 8.518 1.00 0.00 H new ATOM 583 N TYR A 43 0.636 -0.772 5.269 1.00 0.00 N ATOM 584 CA TYR A 43 -0.536 -0.112 4.632 1.00 0.00 C ATOM 585 C TYR A 43 -1.143 -1.074 3.608 1.00 0.00 C ATOM 586 O TYR A 43 -2.342 -1.137 3.425 1.00 0.00 O ATOM 587 CB TYR A 43 -0.077 1.187 3.936 1.00 0.00 C ATOM 588 CG TYR A 43 -0.944 1.463 2.726 1.00 0.00 C ATOM 589 CD1 TYR A 43 -2.167 2.127 2.877 1.00 0.00 C ATOM 590 CD2 TYR A 43 -0.535 1.029 1.457 1.00 0.00 C ATOM 591 CE1 TYR A 43 -2.980 2.361 1.761 1.00 0.00 C ATOM 592 CE2 TYR A 43 -1.351 1.258 0.342 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.573 1.924 0.494 1.00 0.00 C ATOM 594 OH TYR A 43 -3.380 2.141 -0.602 1.00 0.00 O ATOM 0 H TYR A 43 1.511 -0.251 5.215 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.284 0.138 5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.136 2.023 4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.966 1.097 3.633 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.484 2.459 3.855 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.409 0.518 1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.921 2.878 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.038 0.921 -0.635 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.388 3.097 -0.818 1.00 0.00 H new ATOM 604 N ILE A 44 -0.312 -1.810 2.933 1.00 0.00 N ATOM 605 CA ILE A 44 -0.814 -2.762 1.906 1.00 0.00 C ATOM 606 C ILE A 44 -1.866 -3.685 2.535 1.00 0.00 C ATOM 607 O ILE A 44 -2.839 -4.050 1.905 1.00 0.00 O ATOM 608 CB ILE A 44 0.378 -3.563 1.342 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.548 -3.213 -0.136 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.159 -5.077 1.477 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.852 -2.438 -0.332 1.00 0.00 C ATOM 0 H ILE A 44 0.701 -1.794 3.048 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.288 -2.225 1.085 1.00 0.00 H new ATOM 0 HB ILE A 44 1.269 -3.299 1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.560 -4.122 -0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.297 -2.616 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.020 -5.607 1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.040 -5.335 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.738 -5.365 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.972 -2.189 -1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.822 -1.521 0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.692 -3.051 -0.006 1.00 0.00 H new ATOM 623 N ARG A 45 -1.677 -4.069 3.767 1.00 0.00 N ATOM 624 CA ARG A 45 -2.663 -4.971 4.427 1.00 0.00 C ATOM 625 C ARG A 45 -4.087 -4.507 4.108 1.00 0.00 C ATOM 626 O ARG A 45 -4.917 -5.279 3.672 1.00 0.00 O ATOM 627 CB ARG A 45 -2.448 -4.945 5.942 1.00 0.00 C ATOM 628 CG ARG A 45 -2.121 -6.354 6.437 1.00 0.00 C ATOM 629 CD ARG A 45 -3.297 -7.284 6.138 1.00 0.00 C ATOM 630 NE ARG A 45 -2.935 -8.680 6.511 1.00 0.00 N ATOM 631 CZ ARG A 45 -3.084 -9.085 7.744 1.00 0.00 C ATOM 632 NH1 ARG A 45 -4.220 -8.901 8.358 1.00 0.00 N ATOM 633 NH2 ARG A 45 -2.096 -9.673 8.361 1.00 0.00 N ATOM 0 H ARG A 45 -0.882 -3.797 4.346 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.523 -5.986 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.636 -4.263 6.193 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.343 -4.572 6.440 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.219 -6.722 5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.920 -6.337 7.508 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.178 -6.964 6.695 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.554 -7.234 5.080 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.571 -9.319 5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.992 -8.441 7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.336 -9.217 9.321 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.208 -9.816 7.881 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.212 -9.989 9.324 1.00 0.00 H new ATOM 647 N SER A 46 -4.383 -3.254 4.330 1.00 0.00 N ATOM 648 CA SER A 46 -5.759 -2.753 4.052 1.00 0.00 C ATOM 649 C SER A 46 -5.964 -2.572 2.548 1.00 0.00 C ATOM 650 O SER A 46 -7.043 -2.240 2.097 1.00 0.00 O ATOM 651 CB SER A 46 -5.970 -1.416 4.761 1.00 0.00 C ATOM 652 OG SER A 46 -6.918 -1.583 5.808 1.00 0.00 O ATOM 0 H SER A 46 -3.732 -2.557 4.691 1.00 0.00 H new ATOM 0 HA SER A 46 -6.481 -3.482 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.025 -1.053 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.323 -0.667 4.052 1.00 0.00 H new ATOM 0 HG SER A 46 -7.054 -0.727 6.266 1.00 0.00 H new ATOM 658 N ALA A 47 -4.951 -2.803 1.762 1.00 0.00 N ATOM 659 CA ALA A 47 -5.112 -2.659 0.290 1.00 0.00 C ATOM 660 C ALA A 47 -5.238 -4.059 -0.307 1.00 0.00 C ATOM 661 O ALA A 47 -5.839 -4.263 -1.343 1.00 0.00 O ATOM 662 CB ALA A 47 -3.901 -1.930 -0.297 1.00 0.00 C ATOM 0 H ALA A 47 -4.022 -3.084 2.074 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.001 -2.074 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.025 -1.828 -1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.818 -0.941 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.996 -2.501 -0.089 1.00 0.00 H new ATOM 668 N CYS A 48 -4.698 -5.028 0.376 1.00 0.00 N ATOM 669 CA CYS A 48 -4.794 -6.435 -0.085 1.00 0.00 C ATOM 670 C CYS A 48 -5.726 -7.193 0.869 1.00 0.00 C ATOM 671 O CYS A 48 -6.674 -7.828 0.450 1.00 0.00 O ATOM 672 CB CYS A 48 -3.401 -7.080 -0.075 1.00 0.00 C ATOM 673 SG CYS A 48 -2.741 -7.198 -1.759 1.00 0.00 S ATOM 0 H CYS A 48 -4.186 -4.899 1.249 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.188 -6.472 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.726 -6.491 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.457 -8.074 0.370 1.00 0.00 H new ATOM 678 N CYS A 49 -5.472 -7.126 2.152 1.00 0.00 N ATOM 679 CA CYS A 49 -6.351 -7.847 3.120 1.00 0.00 C ATOM 680 C CYS A 49 -6.831 -6.899 4.223 1.00 0.00 C ATOM 681 O CYS A 49 -6.440 -7.032 5.365 1.00 0.00 O ATOM 682 CB CYS A 49 -5.574 -9.005 3.751 1.00 0.00 C ATOM 683 SG CYS A 49 -4.571 -9.819 2.485 1.00 0.00 S ATOM 0 H CYS A 49 -4.699 -6.607 2.568 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.219 -8.230 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.936 -8.634 4.553 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.265 -9.720 4.198 1.00 0.00 H new ATOM 688 N PRO A 50 -7.684 -5.983 3.848 1.00 0.00 N ATOM 689 CA PRO A 50 -8.265 -5.007 4.783 1.00 0.00 C ATOM 690 C PRO A 50 -9.409 -5.649 5.574 1.00 0.00 C ATOM 691 O PRO A 50 -9.508 -5.381 6.759 1.00 0.00 O ATOM 692 CB PRO A 50 -8.790 -3.900 3.865 1.00 0.00 C ATOM 693 CG PRO A 50 -8.978 -4.537 2.471 1.00 0.00 C ATOM 694 CD PRO A 50 -8.143 -5.831 2.453 1.00 0.00 C ATOM 695 OXT PRO A 50 -10.166 -6.400 4.979 1.00 0.00 O ATOM 0 HA PRO A 50 -7.552 -4.638 5.520 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.733 -3.501 4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -8.087 -3.068 3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.030 -4.754 2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.649 -3.855 1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.739 -6.686 2.134 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.303 -5.754 1.763 1.00 0.00 H new