USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 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+ -161:sc= -0.113 (180deg=-0.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00364 USER MOD Single : A 24 LYS NZ :NH3+ -127:sc= -0.13 (180deg=-3.14!) USER MOD Single : A 26 ASN : amide:sc= -2.37 K(o=-2.4,f=-8.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.119 USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 4 7.644 4.246 2.151 1.00 0.00 N ATOM 50 CA CYS A 4 6.978 3.642 1.010 1.00 0.00 C ATOM 51 C CYS A 4 7.293 4.431 -0.255 1.00 0.00 C ATOM 52 O CYS A 4 7.249 5.666 -0.255 1.00 0.00 O ATOM 53 CB CYS A 4 5.459 3.590 1.235 1.00 0.00 C ATOM 54 SG CYS A 4 4.534 2.806 -0.128 1.00 0.00 S ATOM 0 HA CYS A 4 7.345 2.622 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.257 3.046 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.088 4.605 1.376 1.00 0.00 H new ATOM 59 N PRO A 5 7.632 3.730 -1.350 1.00 0.00 N ATOM 60 CA PRO A 5 7.960 4.363 -2.628 1.00 0.00 C ATOM 61 C PRO A 5 6.723 4.920 -3.326 1.00 0.00 C ATOM 62 O PRO A 5 5.775 5.376 -2.685 1.00 0.00 O ATOM 63 CB PRO A 5 8.569 3.218 -3.442 1.00 0.00 C ATOM 64 CG PRO A 5 7.943 1.987 -2.886 1.00 0.00 C ATOM 65 CD PRO A 5 7.724 2.257 -1.422 1.00 0.00 C ATOM 0 HA PRO A 5 8.627 5.216 -2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.352 3.328 -4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.654 3.192 -3.339 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.000 1.768 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.589 1.121 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.814 1.780 -1.058 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.547 1.877 -0.817 1.00 0.00 H new ATOM 73 N ARG A 6 6.728 4.881 -4.640 1.00 0.00 N ATOM 74 CA ARG A 6 5.603 5.376 -5.413 1.00 0.00 C ATOM 75 C ARG A 6 5.145 4.317 -6.403 1.00 0.00 C ATOM 76 O ARG A 6 5.751 4.132 -7.457 1.00 0.00 O ATOM 77 CB ARG A 6 5.977 6.672 -6.136 1.00 0.00 C ATOM 78 CG ARG A 6 6.267 7.832 -5.193 1.00 0.00 C ATOM 79 CD ARG A 6 5.026 8.245 -4.412 1.00 0.00 C ATOM 80 NE ARG A 6 5.305 9.315 -3.450 1.00 0.00 N ATOM 81 CZ ARG A 6 5.843 9.124 -2.240 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.052 7.894 -1.782 1.00 0.00 N ATOM 83 NH2 ARG A 6 6.136 10.169 -1.474 1.00 0.00 N ATOM 0 H ARG A 6 7.497 4.512 -5.199 1.00 0.00 H new ATOM 0 HA ARG A 6 4.779 5.595 -4.734 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.854 6.492 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.164 6.953 -6.805 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.057 7.547 -4.498 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.637 8.683 -5.765 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.255 8.577 -5.108 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.627 7.379 -3.884 1.00 0.00 H new ATOM 0 HE ARG A 6 5.073 10.270 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.802 7.087 -2.354 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.463 7.757 -0.858 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.951 11.115 -1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.546 10.026 -0.551 1.00 0.00 H new ATOM 97 N ILE A 7 4.079 3.620 -6.045 1.00 0.00 N ATOM 98 CA ILE A 7 3.529 2.569 -6.882 1.00 0.00 C ATOM 99 C ILE A 7 2.031 2.451 -6.632 1.00 0.00 C ATOM 100 O ILE A 7 1.542 2.826 -5.567 1.00 0.00 O ATOM 101 CB ILE A 7 4.219 1.208 -6.607 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.874 0.195 -7.706 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.815 0.670 -5.239 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.598 -1.130 -7.563 1.00 0.00 C ATOM 0 H ILE A 7 3.574 3.766 -5.171 1.00 0.00 H new ATOM 0 HA ILE A 7 3.710 2.832 -7.924 1.00 0.00 H new ATOM 0 HB ILE A 7 5.298 1.364 -6.611 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.799 0.014 -7.697 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.116 0.628 -8.676 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.309 -0.286 -5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.112 1.379 -4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.734 0.531 -5.207 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.304 -1.795 -8.375 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.674 -0.963 -7.603 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.337 -1.586 -6.608 1.00 0.00 H new ATOM 116 N LEU A 8 1.305 1.936 -7.605 1.00 0.00 N ATOM 117 CA LEU A 8 -0.128 1.775 -7.467 1.00 0.00 C ATOM 118 C LEU A 8 -0.510 0.307 -7.571 1.00 0.00 C ATOM 119 O LEU A 8 -0.460 -0.287 -8.645 1.00 0.00 O ATOM 120 CB LEU A 8 -0.869 2.599 -8.520 1.00 0.00 C ATOM 121 CG LEU A 8 -0.813 4.112 -8.304 1.00 0.00 C ATOM 122 CD1 LEU A 8 -1.334 4.849 -9.527 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.603 4.512 -7.068 1.00 0.00 C ATOM 0 H LEU A 8 1.684 1.622 -8.499 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.421 2.139 -6.482 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.452 2.370 -9.501 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.913 2.287 -8.537 1.00 0.00 H new ATOM 0 HG LEU A 8 0.229 4.392 -8.150 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.285 5.924 -9.352 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.723 4.594 -10.393 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.368 4.558 -9.714 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.548 5.592 -6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.644 4.214 -7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.183 4.017 -6.192 1.00 0.00 H new ATOM 135 N LYS A 9 -0.887 -0.267 -6.442 1.00 0.00 N ATOM 136 CA LYS A 9 -1.280 -1.661 -6.382 1.00 0.00 C ATOM 137 C LYS A 9 -2.418 -1.826 -5.385 1.00 0.00 C ATOM 138 O LYS A 9 -2.304 -1.392 -4.242 1.00 0.00 O ATOM 139 CB LYS A 9 -0.071 -2.530 -5.982 1.00 0.00 C ATOM 140 CG LYS A 9 -0.380 -4.016 -5.836 1.00 0.00 C ATOM 141 CD LYS A 9 -0.599 -4.401 -4.380 1.00 0.00 C ATOM 142 CE LYS A 9 -0.989 -5.864 -4.237 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.205 -6.242 -2.819 1.00 0.00 N ATOM 0 H LYS A 9 -0.929 0.219 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.626 -1.986 -7.363 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.712 -2.407 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.329 -2.161 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.269 -4.262 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.442 -4.602 -6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.312 -4.210 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.380 -3.773 -3.951 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.899 -6.055 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.208 -6.492 -4.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.149 -7.276 -2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.474 -5.799 -2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.144 -5.916 -2.512 1.00 0.00 H new ATOM 157 N LYS A 10 -3.513 -2.439 -5.828 1.00 0.00 N ATOM 158 CA LYS A 10 -4.670 -2.654 -4.963 1.00 0.00 C ATOM 159 C LYS A 10 -4.321 -3.611 -3.835 1.00 0.00 C ATOM 160 O LYS A 10 -3.795 -4.700 -4.066 1.00 0.00 O ATOM 161 CB LYS A 10 -5.860 -3.175 -5.769 1.00 0.00 C ATOM 162 CG LYS A 10 -6.572 -2.074 -6.529 1.00 0.00 C ATOM 163 CD LYS A 10 -7.700 -2.599 -7.397 1.00 0.00 C ATOM 164 CE LYS A 10 -8.393 -1.457 -8.117 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.465 -1.938 -9.030 1.00 0.00 N ATOM 0 H LYS A 10 -3.623 -2.795 -6.778 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.953 -1.697 -4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.515 -3.933 -6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.565 -3.662 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.971 -1.348 -5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.853 -1.546 -7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.307 -3.310 -8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.420 -3.138 -6.781 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.822 -0.774 -7.384 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.658 -0.890 -8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.911 -1.125 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.053 -2.569 -9.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.181 -2.456 -8.482 1.00 0.00 H new ATOM 179 N CYS A 11 -4.586 -3.183 -2.617 1.00 0.00 N ATOM 180 CA CYS A 11 -4.267 -3.976 -1.444 1.00 0.00 C ATOM 181 C CYS A 11 -5.512 -4.463 -0.714 1.00 0.00 C ATOM 182 O CYS A 11 -6.526 -3.770 -0.643 1.00 0.00 O ATOM 183 CB CYS A 11 -3.409 -3.151 -0.490 1.00 0.00 C ATOM 184 SG CYS A 11 -3.992 -1.436 -0.270 1.00 0.00 S ATOM 0 H CYS A 11 -5.024 -2.285 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.722 -4.857 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.386 -3.644 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.385 -3.132 -0.862 1.00 0.00 H new ATOM 189 N ARG A 12 -5.414 -5.660 -0.157 1.00 0.00 N ATOM 190 CA ARG A 12 -6.506 -6.248 0.601 1.00 0.00 C ATOM 191 C ARG A 12 -6.246 -6.061 2.091 1.00 0.00 C ATOM 192 O ARG A 12 -7.045 -6.466 2.933 1.00 0.00 O ATOM 193 CB ARG A 12 -6.641 -7.734 0.276 1.00 0.00 C ATOM 194 CG ARG A 12 -6.910 -8.004 -1.191 1.00 0.00 C ATOM 195 CD ARG A 12 -8.257 -7.445 -1.620 1.00 0.00 C ATOM 196 NE ARG A 12 -8.595 -7.815 -2.994 1.00 0.00 N ATOM 197 CZ ARG A 12 -9.749 -7.507 -3.585 1.00 0.00 C ATOM 198 NH1 ARG A 12 -10.665 -6.799 -2.928 1.00 0.00 N ATOM 199 NH2 ARG A 12 -9.985 -7.902 -4.833 1.00 0.00 N ATOM 0 H ARG A 12 -4.582 -6.247 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.437 -5.750 0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.726 -8.248 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.451 -8.157 0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.120 -7.558 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.885 -9.078 -1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.032 -7.810 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.243 -6.359 -1.531 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.906 -8.340 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.484 -6.492 -1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.548 -6.563 -3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.282 -8.441 -5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.869 -7.666 -5.284 1.00 0.00 H new ATOM 213 N ARG A 13 -5.102 -5.448 2.386 1.00 0.00 N ATOM 214 CA ARG A 13 -4.664 -5.178 3.754 1.00 0.00 C ATOM 215 C ARG A 13 -3.298 -4.511 3.729 1.00 0.00 C ATOM 216 O ARG A 13 -2.614 -4.541 2.710 1.00 0.00 O ATOM 217 CB ARG A 13 -4.581 -6.462 4.588 1.00 0.00 C ATOM 218 CG ARG A 13 -3.680 -7.533 3.990 1.00 0.00 C ATOM 219 CD ARG A 13 -3.780 -8.843 4.756 1.00 0.00 C ATOM 220 NE ARG A 13 -5.091 -9.481 4.593 1.00 0.00 N ATOM 221 CZ ARG A 13 -5.518 -10.047 3.457 1.00 0.00 C ATOM 222 NH1 ARG A 13 -4.723 -10.101 2.390 1.00 0.00 N ATOM 223 NH2 ARG A 13 -6.740 -10.571 3.396 1.00 0.00 N ATOM 0 H ARG A 13 -4.447 -5.122 1.676 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.401 -4.520 4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.218 -6.212 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.584 -6.871 4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.954 -7.699 2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.647 -7.185 3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.001 -9.524 4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.597 -8.658 5.814 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.718 -9.494 5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.782 -9.710 2.435 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.055 -10.534 1.528 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.349 -10.541 4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.067 -11.003 2.532 1.00 0.00 H new ATOM 237 N ASP A 14 -2.910 -3.920 4.843 1.00 0.00 N ATOM 238 CA ASP A 14 -1.618 -3.244 4.948 1.00 0.00 C ATOM 239 C ASP A 14 -0.480 -4.228 4.714 1.00 0.00 C ATOM 240 O ASP A 14 0.496 -3.916 4.041 1.00 0.00 O ATOM 241 CB ASP A 14 -1.465 -2.582 6.315 1.00 0.00 C ATOM 242 CG ASP A 14 -2.619 -1.658 6.629 1.00 0.00 C ATOM 243 OD1 ASP A 14 -3.740 -2.170 6.846 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.414 -0.431 6.628 1.00 0.00 O ATOM 0 H ASP A 14 -3.470 -3.891 5.695 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.577 -2.471 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.397 -3.351 7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.532 -2.019 6.343 1.00 0.00 H new ATOM 249 N SER A 15 -0.625 -5.430 5.262 1.00 0.00 N ATOM 250 CA SER A 15 0.380 -6.479 5.106 1.00 0.00 C ATOM 251 C SER A 15 0.478 -6.930 3.646 1.00 0.00 C ATOM 252 O SER A 15 1.414 -7.625 3.259 1.00 0.00 O ATOM 253 CB SER A 15 0.017 -7.669 5.994 1.00 0.00 C ATOM 254 OG SER A 15 -0.407 -7.228 7.273 1.00 0.00 O ATOM 0 H SER A 15 -1.433 -5.704 5.821 1.00 0.00 H new ATOM 0 HA SER A 15 1.349 -6.079 5.405 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.775 -8.252 5.524 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.879 -8.328 6.098 1.00 0.00 H new ATOM 0 HG SER A 15 -0.637 -8.003 7.827 1.00 0.00 H new ATOM 260 N ASP A 16 -0.501 -6.522 2.845 1.00 0.00 N ATOM 261 CA ASP A 16 -0.549 -6.861 1.425 1.00 0.00 C ATOM 262 C ASP A 16 0.265 -5.838 0.624 1.00 0.00 C ATOM 263 O ASP A 16 0.310 -5.859 -0.608 1.00 0.00 O ATOM 264 CB ASP A 16 -2.012 -6.859 0.974 1.00 0.00 C ATOM 265 CG ASP A 16 -2.247 -7.457 -0.396 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.356 -8.146 -0.925 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.344 -7.232 -0.947 1.00 0.00 O ATOM 0 H ASP A 16 -1.283 -5.948 3.160 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.119 -7.848 1.255 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.605 -7.410 1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.378 -5.832 0.976 1.00 0.00 H new ATOM 272 N CYS A 17 0.900 -4.932 1.346 1.00 0.00 N ATOM 273 CA CYS A 17 1.708 -3.885 0.744 1.00 0.00 C ATOM 274 C CYS A 17 3.188 -4.093 1.058 1.00 0.00 C ATOM 275 O CYS A 17 3.548 -4.472 2.169 1.00 0.00 O ATOM 276 CB CYS A 17 1.224 -2.521 1.233 1.00 0.00 C ATOM 277 SG CYS A 17 -0.417 -2.073 0.587 1.00 0.00 S ATOM 0 H CYS A 17 0.871 -4.901 2.365 1.00 0.00 H new ATOM 0 HA CYS A 17 1.597 -3.927 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.191 -2.523 2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.945 -1.759 0.937 1.00 0.00 H new ATOM 282 N PRO A 18 4.062 -3.871 0.060 1.00 0.00 N ATOM 283 CA PRO A 18 5.511 -4.054 0.216 1.00 0.00 C ATOM 284 C PRO A 18 6.149 -3.059 1.185 1.00 0.00 C ATOM 285 O PRO A 18 5.734 -1.901 1.272 1.00 0.00 O ATOM 286 CB PRO A 18 6.056 -3.843 -1.199 1.00 0.00 C ATOM 287 CG PRO A 18 5.023 -3.021 -1.889 1.00 0.00 C ATOM 288 CD PRO A 18 3.705 -3.444 -1.307 1.00 0.00 C ATOM 0 HA PRO A 18 5.739 -5.032 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.019 -3.332 -1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.210 -4.794 -1.709 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.198 -1.957 -1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.046 -3.188 -2.966 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.987 -2.624 -1.298 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.255 -4.256 -1.878 1.00 0.00 H new ATOM 296 N GLY A 19 7.164 -3.523 1.905 1.00 0.00 N ATOM 297 CA GLY A 19 7.858 -2.676 2.858 1.00 0.00 C ATOM 298 C GLY A 19 6.934 -2.152 3.931 1.00 0.00 C ATOM 299 O GLY A 19 6.173 -2.912 4.525 1.00 0.00 O ATOM 0 H GLY A 19 7.521 -4.477 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.668 -3.240 3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.314 -1.837 2.332 1.00 0.00 H new ATOM 303 N GLU A 20 6.988 -0.850 4.170 1.00 0.00 N ATOM 304 CA GLU A 20 6.132 -0.234 5.166 1.00 0.00 C ATOM 305 C GLU A 20 4.945 0.451 4.501 1.00 0.00 C ATOM 306 O GLU A 20 4.300 1.306 5.107 1.00 0.00 O ATOM 307 CB GLU A 20 6.902 0.784 6.004 1.00 0.00 C ATOM 308 CG GLU A 20 7.996 0.192 6.871 1.00 0.00 C ATOM 309 CD GLU A 20 8.569 1.216 7.828 1.00 0.00 C ATOM 310 OE1 GLU A 20 9.024 2.276 7.359 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.535 0.979 9.055 1.00 0.00 O ATOM 0 H GLU A 20 7.614 -0.204 3.689 1.00 0.00 H new ATOM 0 HA GLU A 20 5.771 -1.025 5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.346 1.523 5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.197 1.315 6.644 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.597 -0.650 7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.792 -0.198 6.237 1.00 0.00 H new ATOM 318 N CYS A 21 4.651 0.069 3.260 1.00 0.00 N ATOM 319 CA CYS A 21 3.524 0.656 2.548 1.00 0.00 C ATOM 320 C CYS A 21 2.227 0.265 3.237 1.00 0.00 C ATOM 321 O CYS A 21 2.084 -0.861 3.718 1.00 0.00 O ATOM 322 CB CYS A 21 3.505 0.219 1.083 1.00 0.00 C ATOM 323 SG CYS A 21 4.915 0.824 0.098 1.00 0.00 S ATOM 0 H CYS A 21 5.170 -0.634 2.735 1.00 0.00 H new ATOM 0 HA CYS A 21 3.630 1.741 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.489 -0.870 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.580 0.569 0.624 1.00 0.00 H new ATOM 328 N ILE A 22 1.298 1.193 3.299 1.00 0.00 N ATOM 329 CA ILE A 22 0.024 0.950 3.947 1.00 0.00 C ATOM 330 C ILE A 22 -1.108 0.983 2.937 1.00 0.00 C ATOM 331 O ILE A 22 -0.996 1.609 1.877 1.00 0.00 O ATOM 332 CB ILE A 22 -0.254 1.972 5.069 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.125 3.405 4.538 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.694 1.742 6.239 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.464 4.470 5.558 1.00 0.00 C ATOM 0 H ILE A 22 1.400 2.129 2.907 1.00 0.00 H new ATOM 0 HA ILE A 22 0.079 -0.042 4.396 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.276 1.832 5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.896 3.562 4.189 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.779 3.522 3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.487 2.470 7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.550 0.735 6.631 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.724 1.856 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.349 5.456 5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.494 4.341 5.890 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.206 4.382 6.413 1.00 0.00 H new ATOM 347 N CYS A 23 -2.198 0.312 3.264 1.00 0.00 N ATOM 348 CA CYS A 23 -3.349 0.277 2.384 1.00 0.00 C ATOM 349 C CYS A 23 -4.125 1.583 2.533 1.00 0.00 C ATOM 350 O CYS A 23 -4.866 1.775 3.498 1.00 0.00 O ATOM 351 CB CYS A 23 -4.229 -0.935 2.714 1.00 0.00 C ATOM 352 SG CYS A 23 -5.252 -1.516 1.322 1.00 0.00 S ATOM 0 H CYS A 23 -2.309 -0.214 4.131 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.025 0.176 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.591 -1.753 3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.882 -0.679 3.548 1.00 0.00 H new ATOM 357 N LYS A 24 -3.919 2.499 1.591 1.00 0.00 N ATOM 358 CA LYS A 24 -4.571 3.802 1.639 1.00 0.00 C ATOM 359 C LYS A 24 -6.071 3.697 1.347 1.00 0.00 C ATOM 360 O LYS A 24 -6.565 2.646 0.945 1.00 0.00 O ATOM 361 CB LYS A 24 -3.871 4.798 0.703 1.00 0.00 C ATOM 362 CG LYS A 24 -3.851 4.391 -0.758 1.00 0.00 C ATOM 363 CD LYS A 24 -3.090 5.390 -1.628 1.00 0.00 C ATOM 364 CE LYS A 24 -1.604 5.448 -1.299 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.307 6.325 -0.133 1.00 0.00 N ATOM 0 H LYS A 24 -3.307 2.363 0.787 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.478 4.185 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.366 5.765 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.844 4.934 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.392 3.407 -0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.875 4.302 -1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.215 5.120 -2.677 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.525 6.381 -1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.242 4.441 -1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.057 5.810 -2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.580 7.020 -0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.173 6.823 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.960 5.746 0.658 1.00 0.00 H new ATOM 379 N GLY A 25 -6.783 4.798 1.595 1.00 0.00 N ATOM 380 CA GLY A 25 -8.230 4.856 1.420 1.00 0.00 C ATOM 381 C GLY A 25 -8.744 4.320 0.098 1.00 0.00 C ATOM 382 O GLY A 25 -9.776 3.658 0.060 1.00 0.00 O ATOM 0 H GLY A 25 -6.371 5.672 1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.700 4.296 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.551 5.893 1.522 1.00 0.00 H new ATOM 386 N ASN A 26 -8.046 4.612 -0.990 1.00 0.00 N ATOM 387 CA ASN A 26 -8.483 4.149 -2.311 1.00 0.00 C ATOM 388 C ASN A 26 -8.082 2.695 -2.577 1.00 0.00 C ATOM 389 O ASN A 26 -8.083 2.249 -3.724 1.00 0.00 O ATOM 390 CB ASN A 26 -7.938 5.056 -3.420 1.00 0.00 C ATOM 391 CG ASN A 26 -6.436 5.201 -3.370 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.897 5.849 -2.475 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.750 4.591 -4.321 1.00 0.00 N ATOM 0 H ASN A 26 -7.185 5.159 -0.992 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.572 4.199 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.228 4.651 -4.390 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.397 6.041 -3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.732 4.647 -4.331 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.239 4.064 -5.044 1.00 0.00 H new ATOM 400 N GLY A 27 -7.772 1.961 -1.514 1.00 0.00 N ATOM 401 CA GLY A 27 -7.408 0.560 -1.638 1.00 0.00 C ATOM 402 C GLY A 27 -6.127 0.328 -2.417 1.00 0.00 C ATOM 403 O GLY A 27 -5.999 -0.674 -3.123 1.00 0.00 O ATOM 0 H GLY A 27 -7.766 2.316 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.299 0.133 -0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.222 0.024 -2.127 1.00 0.00 H new ATOM 407 N TYR A 28 -5.166 1.227 -2.271 1.00 0.00 N ATOM 408 CA TYR A 28 -3.885 1.086 -2.952 1.00 0.00 C ATOM 409 C TYR A 28 -2.749 1.138 -1.952 1.00 0.00 C ATOM 410 O TYR A 28 -2.891 1.661 -0.850 1.00 0.00 O ATOM 411 CB TYR A 28 -3.669 2.156 -4.028 1.00 0.00 C ATOM 412 CG TYR A 28 -4.308 1.836 -5.365 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.628 1.418 -5.449 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.584 1.945 -6.549 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.209 1.120 -6.662 1.00 0.00 C ATOM 416 CE2 TYR A 28 -4.163 1.647 -7.767 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.474 1.235 -7.818 1.00 0.00 C ATOM 418 OH TYR A 28 -6.054 0.933 -9.030 1.00 0.00 O ATOM 0 H TYR A 28 -5.247 2.061 -1.689 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.899 0.116 -3.450 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.067 3.104 -3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.598 2.296 -4.175 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.212 1.324 -4.545 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.554 2.268 -6.515 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.239 0.797 -6.705 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.588 1.737 -8.677 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.401 1.067 -9.748 1.00 0.00 H new ATOM 428 N CYS A 29 -1.629 0.586 -2.344 1.00 0.00 N ATOM 429 CA CYS A 29 -0.454 0.549 -1.489 1.00 0.00 C ATOM 430 C CYS A 29 0.314 1.859 -1.534 1.00 0.00 C ATOM 431 O CYS A 29 0.833 2.252 -2.579 1.00 0.00 O ATOM 432 CB CYS A 29 0.453 -0.607 -1.902 1.00 0.00 C ATOM 433 SG CYS A 29 -0.191 -2.242 -1.424 1.00 0.00 S ATOM 0 H CYS A 29 -1.499 0.150 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.791 0.398 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.591 -0.582 -2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.436 -0.466 -1.452 1.00 0.00 H new ATOM 438 N GLY A 30 0.386 2.524 -0.394 1.00 0.00 N ATOM 439 CA GLY A 30 1.101 3.773 -0.301 1.00 0.00 C ATOM 440 C GLY A 30 1.116 4.283 1.117 1.00 0.00 C ATOM 441 O GLY A 30 1.681 3.593 1.985 1.00 0.00 O ATOM 442 OXT GLY A 30 0.532 5.359 1.364 1.00 0.00 O ATOM 0 H GLY A 30 -0.044 2.215 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.124 3.638 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.635 4.512 -0.952 1.00 0.00 H new