USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=5 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= 0 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) USER MOD Single : A 25 GLN : amide:sc= -0.129 K(o=-0.13,f=-0.95) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -39:sc= 0.00281 USER MOD Single : A 37 ASN : amide:sc= -0.0335 K(o=-0.034,f=-0.71) USER MOD Single : A 38 GLN : amide:sc= -0.0676 X(o=-0.068,f=-0.46) USER MOD Single : A 40 SER OG : rot 180:sc=-0.00188 USER MOD Single : A 43 TYR OH : rot 82:sc= -5.33! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.416 6.974 -11.695 1.00 0.00 N ATOM 64 CA ALA A 5 -1.527 5.573 -11.242 1.00 0.00 C ATOM 65 C ALA A 5 -1.853 5.596 -9.755 1.00 0.00 C ATOM 66 O ALA A 5 -1.047 5.988 -8.935 1.00 0.00 O ATOM 67 CB ALA A 5 -0.200 4.859 -11.471 1.00 0.00 C ATOM 0 HA ALA A 5 -2.305 5.046 -11.795 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.281 3.825 -11.137 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.046 4.879 -12.533 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.586 5.362 -10.907 1.00 0.00 H new ATOM 73 N CYS A 6 -3.037 5.203 -9.406 1.00 0.00 N ATOM 74 CA CYS A 6 -3.429 5.227 -7.975 1.00 0.00 C ATOM 75 C CYS A 6 -4.174 3.943 -7.628 1.00 0.00 C ATOM 76 O CYS A 6 -3.580 2.977 -7.193 1.00 0.00 O ATOM 77 CB CYS A 6 -4.350 6.422 -7.726 1.00 0.00 C ATOM 78 SG CYS A 6 -3.357 7.898 -7.413 1.00 0.00 S ATOM 0 H CYS A 6 -3.753 4.865 -10.049 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.536 5.310 -7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.996 6.582 -8.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.000 6.222 -6.874 1.00 0.00 H new ATOM 83 N GLY A 7 -5.461 3.904 -7.839 1.00 0.00 N ATOM 84 CA GLY A 7 -6.210 2.663 -7.528 1.00 0.00 C ATOM 85 C GLY A 7 -5.457 1.532 -8.183 1.00 0.00 C ATOM 86 O GLY A 7 -5.253 0.477 -7.617 1.00 0.00 O ATOM 0 H GLY A 7 -6.019 4.673 -8.210 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.278 2.511 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.230 2.720 -7.907 1.00 0.00 H new ATOM 90 N ARG A 8 -5.003 1.777 -9.372 1.00 0.00 N ATOM 91 CA ARG A 8 -4.223 0.753 -10.081 1.00 0.00 C ATOM 92 C ARG A 8 -2.920 0.543 -9.326 1.00 0.00 C ATOM 93 O ARG A 8 -2.606 -0.537 -8.871 1.00 0.00 O ATOM 94 CB ARG A 8 -3.906 1.244 -11.491 1.00 0.00 C ATOM 95 CG ARG A 8 -4.302 0.181 -12.507 1.00 0.00 C ATOM 96 CD ARG A 8 -3.628 -1.150 -12.161 1.00 0.00 C ATOM 97 NE ARG A 8 -4.516 -2.276 -12.568 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.513 -2.696 -13.805 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.042 -1.934 -14.754 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.982 -3.880 -14.094 1.00 0.00 N ATOM 0 H ARG A 8 -5.142 2.649 -9.882 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.787 -0.178 -10.139 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.443 2.171 -11.693 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.842 1.466 -11.578 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.385 0.059 -12.514 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.010 0.497 -13.509 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.668 -1.227 -12.671 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.426 -1.200 -11.091 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.126 -2.719 -11.881 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.675 -1.009 -14.530 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.040 -2.264 -15.719 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.351 -4.477 -13.354 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.980 -4.208 -15.060 1.00 0.00 H new ATOM 114 N LYS A 9 -2.168 1.591 -9.196 1.00 0.00 N ATOM 115 CA LYS A 9 -0.869 1.516 -8.473 1.00 0.00 C ATOM 116 C LYS A 9 -1.063 0.786 -7.142 1.00 0.00 C ATOM 117 O LYS A 9 -0.190 0.076 -6.685 1.00 0.00 O ATOM 118 CB LYS A 9 -0.355 2.943 -8.231 1.00 0.00 C ATOM 119 CG LYS A 9 0.585 2.991 -7.018 1.00 0.00 C ATOM 120 CD LYS A 9 1.836 3.795 -7.372 1.00 0.00 C ATOM 121 CE LYS A 9 2.390 4.458 -6.110 1.00 0.00 C ATOM 122 NZ LYS A 9 3.742 3.907 -5.811 1.00 0.00 N ATOM 0 H LYS A 9 -2.399 2.514 -9.565 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.140 0.965 -9.067 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.170 3.299 -9.117 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.198 3.614 -8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.076 3.446 -6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.862 1.980 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.589 3.141 -7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.595 4.552 -8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.448 5.537 -6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.719 4.281 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.119 4.358 -4.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.673 2.880 -5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.379 4.098 -6.610 1.00 0.00 H new ATOM 136 N LEU A 10 -2.192 0.949 -6.511 1.00 0.00 N ATOM 137 CA LEU A 10 -2.411 0.258 -5.220 1.00 0.00 C ATOM 138 C LEU A 10 -2.456 -1.247 -5.470 1.00 0.00 C ATOM 139 O LEU A 10 -1.730 -2.014 -4.867 1.00 0.00 O ATOM 140 CB LEU A 10 -3.737 0.728 -4.622 1.00 0.00 C ATOM 141 CG LEU A 10 -3.514 1.980 -3.768 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.328 1.764 -2.830 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.227 3.178 -4.677 1.00 0.00 C ATOM 0 H LEU A 10 -2.966 1.529 -6.835 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.603 0.487 -4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.448 0.944 -5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.172 -0.065 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.411 2.173 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.175 2.658 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.530 0.915 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.431 1.565 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.069 4.068 -4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.333 2.980 -5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.074 3.341 -5.343 1.00 0.00 H new ATOM 155 N ILE A 11 -3.297 -1.677 -6.367 1.00 0.00 N ATOM 156 CA ILE A 11 -3.378 -3.123 -6.663 1.00 0.00 C ATOM 157 C ILE A 11 -2.201 -3.516 -7.553 1.00 0.00 C ATOM 158 O ILE A 11 -1.914 -4.679 -7.736 1.00 0.00 O ATOM 159 CB ILE A 11 -4.683 -3.413 -7.397 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.667 -4.856 -7.891 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.811 -2.470 -8.594 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.380 -5.793 -6.717 1.00 0.00 C ATOM 0 H ILE A 11 -3.930 -1.085 -6.905 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.346 -3.693 -5.735 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.526 -3.263 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.626 -5.107 -8.345 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.907 -4.979 -8.663 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.743 -2.675 -9.121 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.811 -1.437 -8.245 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.970 -2.625 -9.270 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.368 -6.824 -7.069 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.411 -5.547 -6.283 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.156 -5.677 -5.960 1.00 0.00 H new ATOM 174 N SER A 12 -1.519 -2.554 -8.114 1.00 0.00 N ATOM 175 CA SER A 12 -0.366 -2.876 -8.999 1.00 0.00 C ATOM 176 C SER A 12 0.845 -3.262 -8.148 1.00 0.00 C ATOM 177 O SER A 12 1.366 -4.356 -8.249 1.00 0.00 O ATOM 178 CB SER A 12 -0.022 -1.652 -9.850 1.00 0.00 C ATOM 179 OG SER A 12 -0.322 -1.928 -11.211 1.00 0.00 O ATOM 0 H SER A 12 -1.712 -1.559 -7.997 1.00 0.00 H new ATOM 0 HA SER A 12 -0.630 -3.710 -9.648 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.590 -0.786 -9.509 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.034 -1.404 -9.741 1.00 0.00 H new ATOM 0 HG SER A 12 -0.104 -1.145 -11.759 1.00 0.00 H new ATOM 185 N LEU A 13 1.305 -2.375 -7.313 1.00 0.00 N ATOM 186 CA LEU A 13 2.480 -2.697 -6.472 1.00 0.00 C ATOM 187 C LEU A 13 2.162 -3.897 -5.578 1.00 0.00 C ATOM 188 O LEU A 13 3.021 -4.710 -5.293 1.00 0.00 O ATOM 189 CB LEU A 13 2.859 -1.463 -5.638 1.00 0.00 C ATOM 190 CG LEU A 13 2.174 -1.486 -4.270 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.776 -0.395 -3.382 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.677 -1.228 -4.445 1.00 0.00 C ATOM 0 H LEU A 13 0.916 -1.442 -7.179 1.00 0.00 H new ATOM 0 HA LEU A 13 3.330 -2.963 -7.101 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.940 -1.429 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.575 -0.558 -6.174 1.00 0.00 H new ATOM 0 HG LEU A 13 2.324 -2.460 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.289 -0.410 -2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.844 -0.575 -3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.625 0.578 -3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.189 -1.244 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.528 -0.253 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.246 -2.002 -5.080 1.00 0.00 H new ATOM 204 N VAL A 14 0.941 -4.028 -5.132 1.00 0.00 N ATOM 205 CA VAL A 14 0.621 -5.194 -4.264 1.00 0.00 C ATOM 206 C VAL A 14 0.484 -6.446 -5.119 1.00 0.00 C ATOM 207 O VAL A 14 0.819 -7.528 -4.691 1.00 0.00 O ATOM 208 CB VAL A 14 -0.666 -4.965 -3.480 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.503 -3.744 -2.586 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.824 -4.750 -4.439 1.00 0.00 C ATOM 0 H VAL A 14 0.167 -3.392 -5.326 1.00 0.00 H new ATOM 0 HA VAL A 14 1.435 -5.320 -3.550 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.874 -5.840 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.423 -3.579 -2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.321 -3.909 -1.892 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.291 -2.869 -3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.741 -4.587 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.623 -3.879 -5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.941 -5.630 -5.072 1.00 0.00 H new ATOM 220 N MET A 15 0.016 -6.329 -6.331 1.00 0.00 N ATOM 221 CA MET A 15 -0.096 -7.544 -7.162 1.00 0.00 C ATOM 222 C MET A 15 1.244 -8.269 -7.116 1.00 0.00 C ATOM 223 O MET A 15 1.326 -9.468 -7.295 1.00 0.00 O ATOM 224 CB MET A 15 -0.455 -7.164 -8.598 1.00 0.00 C ATOM 225 CG MET A 15 0.773 -6.606 -9.315 1.00 0.00 C ATOM 226 SD MET A 15 1.313 -7.776 -10.587 1.00 0.00 S ATOM 227 CE MET A 15 0.206 -7.208 -11.900 1.00 0.00 C ATOM 0 H MET A 15 -0.287 -5.459 -6.769 1.00 0.00 H new ATOM 0 HA MET A 15 -0.883 -8.196 -6.783 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.831 -8.037 -9.131 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.254 -6.422 -8.597 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.537 -5.643 -9.768 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.577 -6.433 -8.600 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.371 -7.803 -12.798 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.829 -7.319 -11.576 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.408 -6.159 -12.118 1.00 0.00 H new ATOM 237 N ALA A 16 2.294 -7.545 -6.848 1.00 0.00 N ATOM 238 CA ALA A 16 3.633 -8.179 -6.755 1.00 0.00 C ATOM 239 C ALA A 16 3.883 -8.570 -5.297 1.00 0.00 C ATOM 240 O ALA A 16 4.657 -9.458 -5.004 1.00 0.00 O ATOM 241 CB ALA A 16 4.705 -7.189 -7.211 1.00 0.00 C ATOM 0 H ALA A 16 2.280 -6.538 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 16 3.673 -9.062 -7.393 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.687 -7.658 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.515 -6.897 -8.244 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.679 -6.305 -6.573 1.00 0.00 H new ATOM 247 N VAL A 17 3.229 -7.905 -4.379 1.00 0.00 N ATOM 248 CA VAL A 17 3.423 -8.228 -2.941 1.00 0.00 C ATOM 249 C VAL A 17 2.397 -9.286 -2.513 1.00 0.00 C ATOM 250 O VAL A 17 2.691 -10.176 -1.740 1.00 0.00 O ATOM 251 CB VAL A 17 3.261 -6.950 -2.097 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.784 -5.735 -2.873 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.788 -6.722 -1.749 1.00 0.00 C ATOM 0 H VAL A 17 2.568 -7.151 -4.568 1.00 0.00 H new ATOM 0 HA VAL A 17 4.426 -8.625 -2.785 1.00 0.00 H new ATOM 0 HB VAL A 17 3.835 -7.074 -1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.664 -4.837 -2.267 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.839 -5.878 -3.105 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.220 -5.625 -3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.691 -5.815 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.209 -6.616 -2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.413 -7.572 -1.180 1.00 0.00 H new ATOM 263 N CYS A 18 1.195 -9.192 -3.016 1.00 0.00 N ATOM 264 CA CYS A 18 0.144 -10.182 -2.651 1.00 0.00 C ATOM 265 C CYS A 18 -0.005 -11.206 -3.777 1.00 0.00 C ATOM 266 O CYS A 18 -0.100 -12.394 -3.540 1.00 0.00 O ATOM 267 CB CYS A 18 -1.190 -9.458 -2.447 1.00 0.00 C ATOM 268 SG CYS A 18 -0.910 -7.927 -1.523 1.00 0.00 S ATOM 0 H CYS A 18 0.896 -8.467 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 18 0.429 -10.690 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.646 -9.235 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.885 -10.100 -1.906 1.00 0.00 H new ATOM 273 N GLY A 19 -0.032 -10.756 -5.002 1.00 0.00 N ATOM 274 CA GLY A 19 -0.182 -11.705 -6.140 1.00 0.00 C ATOM 275 C GLY A 19 -1.667 -11.998 -6.356 1.00 0.00 C ATOM 276 O GLY A 19 -2.066 -13.130 -6.550 1.00 0.00 O ATOM 0 H GLY A 19 0.043 -9.773 -5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.252 -11.279 -7.044 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.357 -12.629 -5.932 1.00 0.00 H new ATOM 280 N ASP A 20 -2.489 -10.986 -6.318 1.00 0.00 N ATOM 281 CA ASP A 20 -3.949 -11.200 -6.515 1.00 0.00 C ATOM 282 C ASP A 20 -4.419 -12.343 -5.615 1.00 0.00 C ATOM 283 O ASP A 20 -5.115 -13.242 -6.046 1.00 0.00 O ATOM 284 CB ASP A 20 -4.222 -11.554 -7.978 1.00 0.00 C ATOM 285 CG ASP A 20 -5.577 -10.980 -8.396 1.00 0.00 C ATOM 286 OD1 ASP A 20 -6.516 -11.114 -7.629 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.653 -10.416 -9.475 1.00 0.00 O ATOM 0 H ASP A 20 -2.211 -10.018 -6.159 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.489 -10.289 -6.258 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.433 -11.153 -8.614 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.217 -12.636 -8.109 1.00 0.00 H new ATOM 292 N LEU A 21 -4.044 -12.316 -4.365 1.00 0.00 N ATOM 293 CA LEU A 21 -4.466 -13.399 -3.439 1.00 0.00 C ATOM 294 C LEU A 21 -5.046 -12.786 -2.162 1.00 0.00 C ATOM 295 O LEU A 21 -6.027 -13.261 -1.626 1.00 0.00 O ATOM 296 CB LEU A 21 -3.256 -14.265 -3.086 1.00 0.00 C ATOM 297 CG LEU A 21 -3.736 -15.592 -2.500 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.417 -15.339 -1.155 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.733 -16.237 -3.463 1.00 0.00 C ATOM 0 H LEU A 21 -3.463 -11.589 -3.947 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.226 -14.014 -3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.652 -14.445 -3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.621 -13.746 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.885 -16.257 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.760 -16.286 -0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.708 -14.875 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.270 -14.676 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.078 -17.184 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.584 -15.571 -3.605 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.248 -16.416 -4.423 1.00 0.00 H new ATOM 311 N CYS A 22 -4.447 -11.736 -1.665 1.00 0.00 N ATOM 312 CA CYS A 22 -4.971 -11.106 -0.421 1.00 0.00 C ATOM 313 C CYS A 22 -6.406 -10.623 -0.659 1.00 0.00 C ATOM 314 O CYS A 22 -7.358 -11.300 -0.326 1.00 0.00 O ATOM 315 CB CYS A 22 -4.088 -9.917 -0.026 1.00 0.00 C ATOM 316 SG CYS A 22 -3.415 -10.197 1.630 1.00 0.00 S ATOM 0 H CYS A 22 -3.622 -11.290 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.962 -11.840 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.278 -9.796 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.670 -8.995 -0.044 1.00 0.00 H new ATOM 321 N ASN A 23 -6.568 -9.460 -1.234 1.00 0.00 N ATOM 322 CA ASN A 23 -7.942 -8.941 -1.490 1.00 0.00 C ATOM 323 C ASN A 23 -7.860 -7.502 -2.012 1.00 0.00 C ATOM 324 O ASN A 23 -7.785 -6.570 -1.238 1.00 0.00 O ATOM 325 CB ASN A 23 -8.748 -8.955 -0.189 1.00 0.00 C ATOM 326 CG ASN A 23 -10.181 -9.403 -0.480 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.619 -10.428 0.005 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.935 -8.673 -1.256 1.00 0.00 N ATOM 0 H ASN A 23 -5.809 -8.849 -1.536 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.430 -9.574 -2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.284 -9.629 0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.751 -7.962 0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.892 -8.962 -1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.567 -7.813 -1.663 1.00 0.00 H new ATOM 335 N PRO A 24 -7.882 -7.366 -3.315 1.00 0.00 N ATOM 336 CA PRO A 24 -7.817 -6.052 -3.973 1.00 0.00 C ATOM 337 C PRO A 24 -9.187 -5.367 -3.921 1.00 0.00 C ATOM 338 O PRO A 24 -9.881 -5.271 -4.913 1.00 0.00 O ATOM 339 CB PRO A 24 -7.430 -6.393 -5.415 1.00 0.00 C ATOM 340 CG PRO A 24 -7.846 -7.867 -5.641 1.00 0.00 C ATOM 341 CD PRO A 24 -7.971 -8.509 -4.247 1.00 0.00 C ATOM 0 HA PRO A 24 -7.114 -5.366 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.937 -5.734 -6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.359 -6.263 -5.571 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.792 -7.924 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.104 -8.391 -6.243 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.916 -9.041 -4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.175 -9.232 -4.068 1.00 0.00 H new ATOM 349 N GLN A 25 -9.581 -4.895 -2.770 1.00 0.00 N ATOM 350 CA GLN A 25 -10.899 -4.225 -2.644 1.00 0.00 C ATOM 351 C GLN A 25 -10.907 -2.942 -3.480 1.00 0.00 C ATOM 352 O GLN A 25 -9.873 -2.397 -3.808 1.00 0.00 O ATOM 353 CB GLN A 25 -11.136 -3.888 -1.174 1.00 0.00 C ATOM 354 CG GLN A 25 -11.549 -5.154 -0.422 1.00 0.00 C ATOM 355 CD GLN A 25 -12.507 -4.787 0.713 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.392 -3.974 0.538 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.367 -5.358 1.879 1.00 0.00 N ATOM 0 H GLN A 25 -9.040 -4.947 -1.907 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.689 -4.884 -3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.230 -3.470 -0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.913 -3.129 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.030 -5.854 -1.105 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.668 -5.654 -0.020 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.624 -6.041 2.026 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.001 -5.121 2.642 1.00 0.00 H new ATOM 366 N GLU A 26 -12.068 -2.456 -3.827 1.00 0.00 N ATOM 367 CA GLU A 26 -12.143 -1.210 -4.642 1.00 0.00 C ATOM 368 C GLU A 26 -13.038 -0.187 -3.937 1.00 0.00 C ATOM 369 O GLU A 26 -14.083 0.182 -4.433 1.00 0.00 O ATOM 370 CB GLU A 26 -12.729 -1.537 -6.018 1.00 0.00 C ATOM 371 CG GLU A 26 -14.167 -2.038 -5.855 1.00 0.00 C ATOM 372 CD GLU A 26 -14.218 -3.544 -6.114 1.00 0.00 C ATOM 373 OE1 GLU A 26 -13.910 -4.292 -5.200 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.564 -3.925 -7.220 1.00 0.00 O ATOM 0 H GLU A 26 -12.968 -2.868 -3.581 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.142 -0.794 -4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.711 -0.651 -6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.122 -2.296 -6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.527 -1.819 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.825 -1.517 -6.550 1.00 0.00 H new ATOM 381 N GLY A 27 -12.636 0.273 -2.784 1.00 0.00 N ATOM 382 CA GLY A 27 -13.468 1.270 -2.049 1.00 0.00 C ATOM 383 C GLY A 27 -12.970 2.684 -2.358 1.00 0.00 C ATOM 384 O GLY A 27 -13.401 3.648 -1.756 1.00 0.00 O ATOM 0 H GLY A 27 -11.769 0.003 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.514 1.171 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.416 1.082 -0.977 1.00 0.00 H new ATOM 388 N LYS A 28 -12.068 2.818 -3.292 1.00 0.00 N ATOM 389 CA LYS A 28 -11.548 4.171 -3.636 1.00 0.00 C ATOM 390 C LYS A 28 -11.201 4.925 -2.350 1.00 0.00 C ATOM 391 O LYS A 28 -11.655 6.028 -2.124 1.00 0.00 O ATOM 392 CB LYS A 28 -12.618 4.948 -4.408 1.00 0.00 C ATOM 393 CG LYS A 28 -11.978 5.645 -5.610 1.00 0.00 C ATOM 394 CD LYS A 28 -10.954 6.670 -5.119 1.00 0.00 C ATOM 395 CE LYS A 28 -11.215 8.016 -5.798 1.00 0.00 C ATOM 396 NZ LYS A 28 -10.053 8.373 -6.660 1.00 0.00 N ATOM 0 H LYS A 28 -11.669 2.049 -3.831 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.655 4.071 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.403 4.270 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.089 5.684 -3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.494 4.911 -6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.744 6.138 -6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.021 6.777 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.944 6.327 -5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.123 7.962 -6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.375 8.789 -5.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.231 9.288 -7.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.195 8.441 -6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.921 7.640 -7.385 1.00 0.00 H new ATOM 410 N ASP A 29 -10.400 4.336 -1.504 1.00 0.00 N ATOM 411 CA ASP A 29 -10.025 5.019 -0.233 1.00 0.00 C ATOM 412 C ASP A 29 -8.560 4.722 0.094 1.00 0.00 C ATOM 413 O ASP A 29 -7.724 5.603 0.102 1.00 0.00 O ATOM 414 CB ASP A 29 -10.916 4.507 0.901 1.00 0.00 C ATOM 415 CG ASP A 29 -12.107 5.451 1.081 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.918 6.506 1.664 1.00 0.00 O ATOM 417 OD2 ASP A 29 -13.187 5.103 0.632 1.00 0.00 O ATOM 0 H ASP A 29 -9.989 3.412 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.160 6.095 -0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.267 3.500 0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.344 4.445 1.827 1.00 0.00 H new ATOM 422 N ILE A 30 -8.239 3.485 0.356 1.00 0.00 N ATOM 423 CA ILE A 30 -6.833 3.130 0.673 1.00 0.00 C ATOM 424 C ILE A 30 -5.921 3.694 -0.411 1.00 0.00 C ATOM 425 O ILE A 30 -4.805 4.101 -0.158 1.00 0.00 O ATOM 426 CB ILE A 30 -6.704 1.610 0.720 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.627 0.980 -0.325 1.00 0.00 C ATOM 428 CG2 ILE A 30 -7.091 1.105 2.111 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.860 -0.095 -1.098 1.00 0.00 C ATOM 0 H ILE A 30 -8.895 2.704 0.363 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.547 3.548 1.638 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.672 1.331 0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.499 0.542 0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.994 1.744 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.998 0.019 2.143 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.430 1.548 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -8.121 1.388 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.516 -0.545 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.002 0.357 -1.596 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.515 -0.864 -0.407 1.00 0.00 H new ATOM 441 N ALA A 31 -6.399 3.721 -1.617 1.00 0.00 N ATOM 442 CA ALA A 31 -5.580 4.259 -2.738 1.00 0.00 C ATOM 443 C ALA A 31 -5.619 5.787 -2.717 1.00 0.00 C ATOM 444 O ALA A 31 -4.953 6.444 -3.492 1.00 0.00 O ATOM 445 CB ALA A 31 -6.140 3.754 -4.069 1.00 0.00 C ATOM 0 H ALA A 31 -7.328 3.392 -1.880 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.550 3.922 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.540 4.148 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.108 2.665 -4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.171 4.089 -4.180 1.00 0.00 H new ATOM 451 N THR A 32 -6.389 6.362 -1.834 1.00 0.00 N ATOM 452 CA THR A 32 -6.460 7.849 -1.771 1.00 0.00 C ATOM 453 C THR A 32 -5.181 8.383 -1.121 1.00 0.00 C ATOM 454 O THR A 32 -4.859 9.550 -1.223 1.00 0.00 O ATOM 455 CB THR A 32 -7.684 8.273 -0.950 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.989 9.633 -1.228 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.391 8.111 0.542 1.00 0.00 C ATOM 0 H THR A 32 -6.970 5.869 -1.156 1.00 0.00 H new ATOM 0 HA THR A 32 -6.553 8.258 -2.777 1.00 0.00 H new ATOM 0 HB THR A 32 -8.533 7.644 -1.218 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.157 10.143 -1.318 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.265 8.414 1.119 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.159 7.068 0.756 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.541 8.736 0.816 1.00 0.00 H new ATOM 465 N GLU A 33 -4.451 7.533 -0.453 1.00 0.00 N ATOM 466 CA GLU A 33 -3.193 7.983 0.205 1.00 0.00 C ATOM 467 C GLU A 33 -1.987 7.485 -0.595 1.00 0.00 C ATOM 468 O GLU A 33 -0.988 8.167 -0.716 1.00 0.00 O ATOM 469 CB GLU A 33 -3.132 7.417 1.626 1.00 0.00 C ATOM 470 CG GLU A 33 -3.624 5.968 1.620 1.00 0.00 C ATOM 471 CD GLU A 33 -3.418 5.354 3.006 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.656 5.916 3.775 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.026 4.331 3.276 1.00 0.00 O ATOM 0 H GLU A 33 -4.672 6.544 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.175 9.072 0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.111 7.464 2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.747 8.018 2.295 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.679 5.932 1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.081 5.392 0.871 1.00 0.00 H new ATOM 480 N CYS A 34 -2.066 6.300 -1.138 1.00 0.00 N ATOM 481 CA CYS A 34 -0.918 5.764 -1.925 1.00 0.00 C ATOM 482 C CYS A 34 -0.727 6.585 -3.200 1.00 0.00 C ATOM 483 O CYS A 34 0.285 6.483 -3.866 1.00 0.00 O ATOM 484 CB CYS A 34 -1.192 4.307 -2.297 1.00 0.00 C ATOM 485 SG CYS A 34 -0.278 3.215 -1.180 1.00 0.00 S ATOM 0 H CYS A 34 -2.874 5.681 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.013 5.826 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.260 4.099 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.893 4.122 -3.329 1.00 0.00 H new ATOM 490 N CYS A 35 -1.681 7.401 -3.547 1.00 0.00 N ATOM 491 CA CYS A 35 -1.531 8.224 -4.779 1.00 0.00 C ATOM 492 C CYS A 35 -0.170 8.914 -4.743 1.00 0.00 C ATOM 493 O CYS A 35 0.406 9.238 -5.763 1.00 0.00 O ATOM 494 CB CYS A 35 -2.634 9.283 -4.827 1.00 0.00 C ATOM 495 SG CYS A 35 -4.086 8.610 -5.671 1.00 0.00 S ATOM 0 H CYS A 35 -2.553 7.534 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.606 7.588 -5.661 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.899 9.592 -3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.277 10.171 -5.348 1.00 0.00 H new ATOM 500 N GLY A 36 0.345 9.142 -3.566 1.00 0.00 N ATOM 501 CA GLY A 36 1.670 9.814 -3.444 1.00 0.00 C ATOM 502 C GLY A 36 1.646 10.777 -2.257 1.00 0.00 C ATOM 503 O GLY A 36 2.140 11.885 -2.334 1.00 0.00 O ATOM 0 H GLY A 36 -0.096 8.891 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.455 9.071 -3.307 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.901 10.356 -4.361 1.00 0.00 H new ATOM 507 N ASN A 37 1.074 10.366 -1.157 1.00 0.00 N ATOM 508 CA ASN A 37 1.019 11.260 0.033 1.00 0.00 C ATOM 509 C ASN A 37 1.251 10.437 1.303 1.00 0.00 C ATOM 510 O ASN A 37 2.071 10.777 2.132 1.00 0.00 O ATOM 511 CB ASN A 37 -0.355 11.931 0.106 1.00 0.00 C ATOM 512 CG ASN A 37 -0.309 13.079 1.115 1.00 0.00 C ATOM 513 OD1 ASN A 37 0.622 13.862 1.121 1.00 0.00 O ATOM 514 ND2 ASN A 37 -1.279 13.213 1.978 1.00 0.00 N ATOM 0 H ASN A 37 0.643 9.450 -1.032 1.00 0.00 H new ATOM 0 HA ASN A 37 1.793 12.023 -0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.640 12.307 -0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.111 11.204 0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.256 13.974 2.657 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.060 12.557 1.973 1.00 0.00 H new ATOM 521 N GLN A 38 0.536 9.357 1.461 1.00 0.00 N ATOM 522 CA GLN A 38 0.715 8.515 2.679 1.00 0.00 C ATOM 523 C GLN A 38 0.586 7.037 2.303 1.00 0.00 C ATOM 524 O GLN A 38 -0.200 6.669 1.453 1.00 0.00 O ATOM 525 CB GLN A 38 -0.358 8.874 3.710 1.00 0.00 C ATOM 526 CG GLN A 38 0.059 10.136 4.468 1.00 0.00 C ATOM 527 CD GLN A 38 -0.617 10.152 5.841 1.00 0.00 C ATOM 528 OE1 GLN A 38 -0.570 9.177 6.565 1.00 0.00 O ATOM 529 NE2 GLN A 38 -1.248 11.225 6.232 1.00 0.00 N ATOM 0 H GLN A 38 -0.164 9.021 0.800 1.00 0.00 H new ATOM 0 HA GLN A 38 1.703 8.697 3.103 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.314 9.036 3.213 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.497 8.048 4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.143 10.162 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.223 11.023 3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.287 12.043 5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.702 11.245 7.145 1.00 0.00 H new ATOM 538 N CYS A 39 1.350 6.185 2.935 1.00 0.00 N ATOM 539 CA CYS A 39 1.271 4.730 2.618 1.00 0.00 C ATOM 540 C CYS A 39 2.514 4.023 3.164 1.00 0.00 C ATOM 541 O CYS A 39 3.378 4.638 3.757 1.00 0.00 O ATOM 542 CB CYS A 39 1.197 4.539 1.102 1.00 0.00 C ATOM 543 SG CYS A 39 -0.487 4.071 0.636 1.00 0.00 S ATOM 0 H CYS A 39 2.025 6.435 3.657 1.00 0.00 H new ATOM 0 HA CYS A 39 0.379 4.305 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.484 5.460 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.901 3.769 0.787 1.00 0.00 H new ATOM 548 N SER A 40 2.611 2.735 2.971 1.00 0.00 N ATOM 549 CA SER A 40 3.801 1.996 3.483 1.00 0.00 C ATOM 550 C SER A 40 3.581 0.491 3.316 1.00 0.00 C ATOM 551 O SER A 40 2.480 0.038 3.073 1.00 0.00 O ATOM 552 CB SER A 40 4.000 2.316 4.966 1.00 0.00 C ATOM 553 OG SER A 40 2.745 2.258 5.632 1.00 0.00 O ATOM 0 H SER A 40 1.921 2.164 2.483 1.00 0.00 H new ATOM 0 HA SER A 40 4.684 2.300 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.695 1.605 5.413 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.440 3.307 5.080 1.00 0.00 H new ATOM 0 HG SER A 40 2.869 2.461 6.583 1.00 0.00 H new ATOM 559 N ASP A 41 4.620 -0.289 3.448 1.00 0.00 N ATOM 560 CA ASP A 41 4.470 -1.757 3.303 1.00 0.00 C ATOM 561 C ASP A 41 3.309 -2.235 4.175 1.00 0.00 C ATOM 562 O ASP A 41 2.571 -3.127 3.811 1.00 0.00 O ATOM 563 CB ASP A 41 5.762 -2.440 3.749 1.00 0.00 C ATOM 564 CG ASP A 41 6.968 -1.656 3.229 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.149 -1.617 2.022 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.690 -1.108 4.045 1.00 0.00 O ATOM 0 H ASP A 41 5.567 0.032 3.650 1.00 0.00 H new ATOM 0 HA ASP A 41 4.267 -2.007 2.262 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.796 -2.499 4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.792 -3.463 3.373 1.00 0.00 H new ATOM 571 N ASP A 42 3.141 -1.644 5.327 1.00 0.00 N ATOM 572 CA ASP A 42 2.025 -2.064 6.220 1.00 0.00 C ATOM 573 C ASP A 42 0.692 -1.658 5.588 1.00 0.00 C ATOM 574 O ASP A 42 -0.215 -2.456 5.462 1.00 0.00 O ATOM 575 CB ASP A 42 2.174 -1.384 7.582 1.00 0.00 C ATOM 576 CG ASP A 42 2.821 -2.358 8.568 1.00 0.00 C ATOM 577 OD1 ASP A 42 3.295 -3.391 8.126 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.833 -2.053 9.750 1.00 0.00 O ATOM 0 H ASP A 42 3.727 -0.891 5.687 1.00 0.00 H new ATOM 0 HA ASP A 42 2.052 -3.146 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.784 -0.486 7.488 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.198 -1.069 7.952 1.00 0.00 H new ATOM 583 N TYR A 43 0.569 -0.422 5.185 1.00 0.00 N ATOM 584 CA TYR A 43 -0.702 0.033 4.556 1.00 0.00 C ATOM 585 C TYR A 43 -1.160 -1.020 3.547 1.00 0.00 C ATOM 586 O TYR A 43 -2.331 -1.321 3.430 1.00 0.00 O ATOM 587 CB TYR A 43 -0.469 1.383 3.854 1.00 0.00 C ATOM 588 CG TYR A 43 -1.415 1.539 2.681 1.00 0.00 C ATOM 589 CD1 TYR A 43 -2.674 2.125 2.867 1.00 0.00 C ATOM 590 CD2 TYR A 43 -1.031 1.091 1.409 1.00 0.00 C ATOM 591 CE1 TYR A 43 -3.549 2.263 1.782 1.00 0.00 C ATOM 592 CE2 TYR A 43 -1.906 1.229 0.325 1.00 0.00 C ATOM 593 CZ TYR A 43 -3.165 1.815 0.510 1.00 0.00 C ATOM 594 OH TYR A 43 -4.027 1.949 -0.560 1.00 0.00 O ATOM 0 H TYR A 43 1.294 0.291 5.265 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.474 0.161 5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.619 2.199 4.561 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.563 1.447 3.508 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.970 2.470 3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.060 0.640 1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -4.520 2.715 1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.610 0.883 -0.655 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.968 2.860 -0.916 1.00 0.00 H new ATOM 604 N ILE A 44 -0.242 -1.574 2.816 1.00 0.00 N ATOM 605 CA ILE A 44 -0.613 -2.602 1.807 1.00 0.00 C ATOM 606 C ILE A 44 -1.543 -3.631 2.465 1.00 0.00 C ATOM 607 O ILE A 44 -2.517 -4.064 1.884 1.00 0.00 O ATOM 608 CB ILE A 44 0.671 -3.268 1.265 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.797 -2.955 -0.225 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.639 -4.793 1.450 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.966 -1.997 -0.453 1.00 0.00 C ATOM 0 H ILE A 44 0.754 -1.360 2.872 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.140 -2.147 0.968 1.00 0.00 H new ATOM 0 HB ILE A 44 1.521 -2.874 1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.953 -3.875 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.128 -2.510 -0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.559 -5.227 1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.551 -5.029 2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.215 -5.207 0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.053 -1.776 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.791 -1.072 0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.889 -2.459 -0.102 1.00 0.00 H new ATOM 623 N ARG A 45 -1.242 -4.023 3.672 1.00 0.00 N ATOM 624 CA ARG A 45 -2.099 -5.023 4.365 1.00 0.00 C ATOM 625 C ARG A 45 -3.558 -4.565 4.329 1.00 0.00 C ATOM 626 O ARG A 45 -4.453 -5.341 4.069 1.00 0.00 O ATOM 627 CB ARG A 45 -1.645 -5.164 5.819 1.00 0.00 C ATOM 628 CG ARG A 45 -0.614 -6.288 5.924 1.00 0.00 C ATOM 629 CD ARG A 45 -1.317 -7.640 5.795 1.00 0.00 C ATOM 630 NE ARG A 45 -0.362 -8.649 5.255 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.125 -9.746 5.921 1.00 0.00 C ATOM 632 NH1 ARG A 45 -1.085 -10.323 6.592 1.00 0.00 N ATOM 633 NH2 ARG A 45 1.072 -10.265 5.917 1.00 0.00 N ATOM 0 H ARG A 45 -0.439 -3.693 4.208 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.010 -5.985 3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.213 -4.226 6.169 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.500 -5.380 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.137 -6.181 5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.091 -6.228 6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.691 -7.961 6.767 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.180 -7.551 5.135 1.00 0.00 H new ATOM 0 HE ARG A 45 0.107 -8.482 4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.020 -9.916 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.900 -11.180 7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.822 -9.813 5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.258 -11.122 6.437 1.00 0.00 H new ATOM 647 N SER A 46 -3.809 -3.312 4.590 1.00 0.00 N ATOM 648 CA SER A 46 -5.216 -2.820 4.575 1.00 0.00 C ATOM 649 C SER A 46 -5.700 -2.675 3.132 1.00 0.00 C ATOM 650 O SER A 46 -6.870 -2.463 2.880 1.00 0.00 O ATOM 651 CB SER A 46 -5.293 -1.468 5.283 1.00 0.00 C ATOM 652 OG SER A 46 -5.097 -1.657 6.678 1.00 0.00 O ATOM 0 H SER A 46 -3.104 -2.609 4.812 1.00 0.00 H new ATOM 0 HA SER A 46 -5.853 -3.537 5.094 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.535 -0.793 4.886 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.262 -1.003 5.100 1.00 0.00 H new ATOM 0 HG SER A 46 -5.144 -0.791 7.135 1.00 0.00 H new ATOM 658 N ALA A 47 -4.820 -2.804 2.181 1.00 0.00 N ATOM 659 CA ALA A 47 -5.243 -2.691 0.758 1.00 0.00 C ATOM 660 C ALA A 47 -5.309 -4.098 0.168 1.00 0.00 C ATOM 661 O ALA A 47 -5.988 -4.351 -0.807 1.00 0.00 O ATOM 662 CB ALA A 47 -4.236 -1.836 -0.016 1.00 0.00 C ATOM 0 H ALA A 47 -3.826 -2.983 2.327 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.220 -2.214 0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.550 -1.757 -1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.188 -0.841 0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.251 -2.301 0.031 1.00 0.00 H new ATOM 668 N CYS A 48 -4.614 -5.017 0.777 1.00 0.00 N ATOM 669 CA CYS A 48 -4.626 -6.423 0.303 1.00 0.00 C ATOM 670 C CYS A 48 -5.391 -7.283 1.316 1.00 0.00 C ATOM 671 O CYS A 48 -6.248 -8.066 0.954 1.00 0.00 O ATOM 672 CB CYS A 48 -3.183 -6.923 0.174 1.00 0.00 C ATOM 673 SG CYS A 48 -2.686 -6.962 -1.565 1.00 0.00 S ATOM 0 H CYS A 48 -4.030 -4.848 1.596 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.115 -6.489 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.514 -6.272 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.096 -7.920 0.607 1.00 0.00 H new ATOM 678 N CYS A 49 -5.093 -7.145 2.581 1.00 0.00 N ATOM 679 CA CYS A 49 -5.812 -7.963 3.603 1.00 0.00 C ATOM 680 C CYS A 49 -6.140 -7.110 4.833 1.00 0.00 C ATOM 681 O CYS A 49 -5.569 -7.300 5.887 1.00 0.00 O ATOM 682 CB CYS A 49 -4.932 -9.142 4.024 1.00 0.00 C ATOM 683 SG CYS A 49 -5.049 -10.458 2.788 1.00 0.00 S ATOM 0 H CYS A 49 -4.388 -6.506 2.949 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.741 -8.331 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.897 -8.817 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.248 -9.515 4.998 1.00 0.00 H new ATOM 688 N PRO A 50 -7.064 -6.203 4.658 1.00 0.00 N ATOM 689 CA PRO A 50 -7.515 -5.308 5.737 1.00 0.00 C ATOM 690 C PRO A 50 -8.479 -6.042 6.674 1.00 0.00 C ATOM 691 O PRO A 50 -9.546 -6.420 6.218 1.00 0.00 O ATOM 692 CB PRO A 50 -8.230 -4.178 4.992 1.00 0.00 C ATOM 693 CG PRO A 50 -8.626 -4.743 3.611 1.00 0.00 C ATOM 694 CD PRO A 50 -7.746 -5.983 3.367 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.132 -6.216 7.831 1.00 0.00 O ATOM 0 HA PRO A 50 -6.699 -4.948 6.364 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.111 -3.847 5.543 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.578 -3.311 4.884 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.683 -5.009 3.591 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.470 -3.999 2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.346 -6.847 3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.031 -5.812 2.563 1.00 0.00 H new