USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 1 ARG N :NH3+ 150:sc= -0.901 (180deg=-3.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.133 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -11.4! C(o=-11!,f=-6.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.176 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -1.7! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.011 5.982 5.973 1.00 0.00 N ATOM 2 CA ARG A 1 -4.728 6.688 6.257 1.00 0.00 C ATOM 3 C ARG A 1 -3.644 6.244 5.261 1.00 0.00 C ATOM 4 O ARG A 1 -3.324 6.958 4.332 1.00 0.00 O ATOM 5 CB ARG A 1 -4.355 6.305 7.700 1.00 0.00 C ATOM 6 CG ARG A 1 -4.691 4.833 7.973 1.00 0.00 C ATOM 7 CD ARG A 1 -5.742 4.735 9.083 1.00 0.00 C ATOM 8 NE ARG A 1 -6.616 3.590 8.690 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.084 2.457 8.313 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.357 1.768 9.149 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.279 2.019 7.099 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.547 5.866 6.857 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.572 6.540 5.299 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.810 5.047 5.565 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.821 7.769 6.151 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.291 6.477 7.864 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.893 6.942 8.402 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.065 4.362 7.064 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.790 4.293 8.265 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.276 4.561 10.053 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.315 5.658 9.166 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.631 3.692 8.716 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.204 2.113 10.096 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.942 0.884 8.855 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.846 2.561 6.446 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.865 1.135 6.803 1.00 0.00 H new ATOM 27 N CYS A 2 -3.088 5.070 5.439 1.00 0.00 N ATOM 28 CA CYS A 2 -2.035 4.576 4.502 1.00 0.00 C ATOM 29 C CYS A 2 -1.482 3.239 5.007 1.00 0.00 C ATOM 30 O CYS A 2 -1.389 3.010 6.196 1.00 0.00 O ATOM 31 CB CYS A 2 -0.947 5.650 4.507 1.00 0.00 C ATOM 32 SG CYS A 2 -0.417 5.987 6.205 1.00 0.00 S ATOM 0 H CYS A 2 -3.321 4.430 6.198 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.420 4.408 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.096 5.320 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.324 6.563 4.047 1.00 0.00 H new ATOM 37 N LEU A 3 -1.128 2.347 4.118 1.00 0.00 N ATOM 38 CA LEU A 3 -0.598 1.019 4.572 1.00 0.00 C ATOM 39 C LEU A 3 0.915 1.087 4.821 1.00 0.00 C ATOM 40 O LEU A 3 1.678 1.425 3.942 1.00 0.00 O ATOM 41 CB LEU A 3 -0.911 0.051 3.432 1.00 0.00 C ATOM 42 CG LEU A 3 -2.415 -0.221 3.386 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.754 -0.988 2.108 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.822 -1.059 4.601 1.00 0.00 C ATOM 0 H LEU A 3 -1.181 2.475 3.107 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.052 0.705 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.578 0.472 2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.367 -0.883 3.575 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.954 0.726 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.826 -1.183 2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.465 -0.395 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.213 -1.934 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.894 -1.252 4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.282 -2.006 4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.580 -0.516 5.515 1.00 0.00 H new ATOM 56 N PRO A 4 1.304 0.754 6.022 1.00 0.00 N ATOM 57 CA PRO A 4 2.740 0.779 6.388 1.00 0.00 C ATOM 58 C PRO A 4 3.487 -0.399 5.755 1.00 0.00 C ATOM 59 O PRO A 4 2.960 -1.485 5.628 1.00 0.00 O ATOM 60 CB PRO A 4 2.726 0.646 7.906 1.00 0.00 C ATOM 61 CG PRO A 4 1.434 -0.035 8.227 1.00 0.00 C ATOM 62 CD PRO A 4 0.455 0.327 7.140 1.00 0.00 C ATOM 0 HA PRO A 4 3.246 1.680 6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.577 0.063 8.258 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.787 1.622 8.388 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.571 -1.115 8.277 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.063 0.284 9.201 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.168 -0.524 6.865 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.217 1.124 7.458 1.00 0.00 H new ATOM 70 N SER A 5 4.715 -0.185 5.362 1.00 0.00 N ATOM 71 CA SER A 5 5.515 -1.280 4.743 1.00 0.00 C ATOM 72 C SER A 5 5.250 -2.612 5.455 1.00 0.00 C ATOM 73 O SER A 5 4.903 -2.649 6.618 1.00 0.00 O ATOM 74 CB SER A 5 6.969 -0.854 4.938 1.00 0.00 C ATOM 75 OG SER A 5 7.083 0.545 4.704 1.00 0.00 O ATOM 0 H SER A 5 5.201 0.708 5.444 1.00 0.00 H new ATOM 0 HA SER A 5 5.262 -1.431 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.298 -1.094 5.949 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.616 -1.403 4.254 1.00 0.00 H new ATOM 0 HG SER A 5 8.014 0.823 4.830 1.00 0.00 H new ATOM 81 N GLY A 6 5.420 -3.708 4.765 1.00 0.00 N ATOM 82 CA GLY A 6 5.189 -5.037 5.402 1.00 0.00 C ATOM 83 C GLY A 6 3.737 -5.482 5.205 1.00 0.00 C ATOM 84 O GLY A 6 3.213 -6.268 5.970 1.00 0.00 O ATOM 0 H GLY A 6 5.709 -3.740 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.864 -5.776 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.417 -4.981 6.466 1.00 0.00 H new ATOM 88 N LYS A 7 3.083 -4.997 4.184 1.00 0.00 N ATOM 89 CA LYS A 7 1.668 -5.410 3.945 1.00 0.00 C ATOM 90 C LYS A 7 1.278 -5.157 2.486 1.00 0.00 C ATOM 91 O LYS A 7 1.757 -4.240 1.858 1.00 0.00 O ATOM 92 CB LYS A 7 0.831 -4.541 4.882 1.00 0.00 C ATOM 93 CG LYS A 7 0.857 -5.138 6.291 1.00 0.00 C ATOM 94 CD LYS A 7 -0.511 -4.949 6.950 1.00 0.00 C ATOM 95 CE LYS A 7 -0.459 -5.460 8.392 1.00 0.00 C ATOM 96 NZ LYS A 7 -1.822 -5.206 8.936 1.00 0.00 N ATOM 0 H LYS A 7 3.464 -4.336 3.507 1.00 0.00 H new ATOM 0 HA LYS A 7 1.516 -6.473 4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.223 -3.524 4.899 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.195 -4.481 4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.107 -6.198 6.244 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.630 -4.655 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.790 -3.896 6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.274 -5.489 6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.211 -6.521 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.302 -4.935 8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.868 -5.530 9.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.028 -4.187 8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.524 -5.723 8.369 1.00 0.00 H new ATOM 110 N ALA A 8 0.412 -5.965 1.944 1.00 0.00 N ATOM 111 CA ALA A 8 -0.004 -5.768 0.524 1.00 0.00 C ATOM 112 C ALA A 8 -0.276 -4.288 0.246 1.00 0.00 C ATOM 113 O ALA A 8 -1.057 -3.652 0.926 1.00 0.00 O ATOM 114 CB ALA A 8 -1.286 -6.585 0.374 1.00 0.00 C ATOM 0 H ALA A 8 -0.027 -6.753 2.420 1.00 0.00 H new ATOM 0 HA ALA A 8 0.768 -6.082 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.659 -6.493 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.077 -7.633 0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.038 -6.213 1.070 1.00 0.00 H new ATOM 120 N CYS A 9 0.355 -3.736 -0.753 1.00 0.00 N ATOM 121 CA CYS A 9 0.125 -2.297 -1.075 1.00 0.00 C ATOM 122 C CYS A 9 -0.889 -2.171 -2.215 1.00 0.00 C ATOM 123 O CYS A 9 -0.526 -2.018 -3.364 1.00 0.00 O ATOM 124 CB CYS A 9 1.490 -1.751 -1.507 1.00 0.00 C ATOM 125 SG CYS A 9 2.134 -2.732 -2.888 1.00 0.00 S ATOM 0 H CYS A 9 1.019 -4.217 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.276 -1.746 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.397 -0.706 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.187 -1.784 -0.669 1.00 0.00 H new ATOM 130 N ALA A 10 -2.155 -2.235 -1.913 1.00 0.00 N ATOM 131 CA ALA A 10 -3.175 -2.115 -2.995 1.00 0.00 C ATOM 132 C ALA A 10 -3.585 -0.653 -3.166 1.00 0.00 C ATOM 133 O ALA A 10 -4.733 -0.294 -3.007 1.00 0.00 O ATOM 134 CB ALA A 10 -4.360 -2.964 -2.533 1.00 0.00 C ATOM 0 H ALA A 10 -2.527 -2.364 -0.972 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.796 -2.453 -3.959 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.151 -2.923 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.038 -3.997 -2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.737 -2.578 -1.586 1.00 0.00 H new ATOM 140 N GLY A 11 -2.643 0.183 -3.495 1.00 0.00 N ATOM 141 CA GLY A 11 -2.944 1.631 -3.687 1.00 0.00 C ATOM 142 C GLY A 11 -3.375 1.876 -5.131 1.00 0.00 C ATOM 143 O GLY A 11 -3.860 2.935 -5.475 1.00 0.00 O ATOM 0 H GLY A 11 -1.667 -0.075 -3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.733 1.943 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.064 2.230 -3.453 1.00 0.00 H new ATOM 147 N VAL A 12 -3.201 0.904 -5.980 1.00 0.00 N ATOM 148 CA VAL A 12 -3.597 1.082 -7.403 1.00 0.00 C ATOM 149 C VAL A 12 -5.096 0.818 -7.569 1.00 0.00 C ATOM 150 O VAL A 12 -5.654 0.996 -8.634 1.00 0.00 O ATOM 151 CB VAL A 12 -2.781 0.043 -8.171 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.826 0.363 -9.664 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.329 0.077 -7.684 1.00 0.00 C ATOM 0 H VAL A 12 -2.802 -0.006 -5.750 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.411 2.094 -7.763 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.199 -0.949 -8.000 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.244 -0.378 -10.213 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.859 0.341 -10.010 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.407 1.354 -9.836 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.745 -0.663 -8.230 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.911 1.069 -7.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.297 -0.150 -6.618 1.00 0.00 H new ATOM 163 N THR A 13 -5.753 0.391 -6.526 1.00 0.00 N ATOM 164 CA THR A 13 -7.214 0.114 -6.632 1.00 0.00 C ATOM 165 C THR A 13 -7.961 0.648 -5.405 1.00 0.00 C ATOM 166 O THR A 13 -9.114 1.024 -5.487 1.00 0.00 O ATOM 167 CB THR A 13 -7.323 -1.410 -6.704 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.665 -1.800 -6.453 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.403 -2.045 -5.659 1.00 0.00 C ATOM 0 H THR A 13 -5.343 0.222 -5.607 1.00 0.00 H new ATOM 0 HA THR A 13 -7.658 0.601 -7.501 1.00 0.00 H new ATOM 0 HB THR A 13 -7.024 -1.746 -7.697 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.736 -2.776 -6.500 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.484 -3.131 -5.714 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.372 -1.748 -5.853 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.696 -1.709 -4.664 1.00 0.00 H new ATOM 177 N GLN A 14 -7.321 0.683 -4.267 1.00 0.00 N ATOM 178 CA GLN A 14 -8.008 1.190 -3.046 1.00 0.00 C ATOM 179 C GLN A 14 -7.976 2.720 -3.016 1.00 0.00 C ATOM 180 O GLN A 14 -7.464 3.361 -3.912 1.00 0.00 O ATOM 181 CB GLN A 14 -7.241 0.576 -1.870 1.00 0.00 C ATOM 182 CG GLN A 14 -6.000 1.406 -1.548 1.00 0.00 C ATOM 183 CD GLN A 14 -5.143 0.651 -0.527 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.664 0.067 0.402 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.845 0.637 -0.657 1.00 0.00 N ATOM 0 H GLN A 14 -6.356 0.383 -4.131 1.00 0.00 H new ATOM 0 HA GLN A 14 -9.062 0.913 -3.011 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.888 0.524 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.949 -0.446 -2.112 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.426 1.592 -2.456 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.291 2.378 -1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.405 1.127 -1.436 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.270 0.136 0.021 1.00 0.00 H new ATOM 194 N LYS A 15 -8.544 3.307 -2.002 1.00 0.00 N ATOM 195 CA LYS A 15 -8.577 4.797 -1.919 1.00 0.00 C ATOM 196 C LYS A 15 -7.229 5.362 -1.464 1.00 0.00 C ATOM 197 O LYS A 15 -6.813 6.417 -1.900 1.00 0.00 O ATOM 198 CB LYS A 15 -9.671 5.115 -0.894 1.00 0.00 C ATOM 199 CG LYS A 15 -9.333 4.463 0.450 1.00 0.00 C ATOM 200 CD LYS A 15 -10.611 3.918 1.092 1.00 0.00 C ATOM 201 CE LYS A 15 -10.292 2.619 1.838 1.00 0.00 C ATOM 202 NZ LYS A 15 -11.585 1.882 1.907 1.00 0.00 N ATOM 0 H LYS A 15 -8.989 2.820 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.779 5.247 -2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.764 6.194 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.634 4.751 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.615 3.656 0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.864 5.191 1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.027 4.653 1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.366 3.735 0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.535 2.038 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.901 2.823 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.444 0.980 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.285 2.456 2.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.930 1.695 0.944 1.00 0.00 H new ATOM 216 N ILE A 16 -6.546 4.682 -0.589 1.00 0.00 N ATOM 217 CA ILE A 16 -5.230 5.204 -0.113 1.00 0.00 C ATOM 218 C ILE A 16 -4.105 4.212 -0.429 1.00 0.00 C ATOM 219 O ILE A 16 -4.251 3.023 -0.233 1.00 0.00 O ATOM 220 CB ILE A 16 -5.397 5.374 1.399 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.136 6.685 1.685 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.025 5.413 2.075 1.00 0.00 C ATOM 223 CD1 ILE A 16 -5.261 7.867 1.263 1.00 0.00 C ATOM 0 H ILE A 16 -6.837 3.793 -0.183 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.959 6.140 -0.602 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.969 4.533 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.082 6.707 1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.375 6.756 2.746 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.153 5.534 3.151 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.494 4.482 1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.449 6.251 1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.787 8.800 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.327 7.847 1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.045 7.797 0.197 1.00 0.00 H new ATOM 235 N PRO A 17 -3.011 4.745 -0.905 1.00 0.00 N ATOM 236 CA PRO A 17 -1.839 3.907 -1.249 1.00 0.00 C ATOM 237 C PRO A 17 -1.085 3.492 0.010 1.00 0.00 C ATOM 238 O PRO A 17 -1.534 3.697 1.122 1.00 0.00 O ATOM 239 CB PRO A 17 -0.985 4.823 -2.119 1.00 0.00 C ATOM 240 CG PRO A 17 -1.361 6.215 -1.717 1.00 0.00 C ATOM 241 CD PRO A 17 -2.768 6.167 -1.168 1.00 0.00 C ATOM 0 HA PRO A 17 -2.112 2.980 -1.754 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.077 4.641 -1.957 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.180 4.653 -3.178 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.670 6.597 -0.966 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.306 6.889 -2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.860 6.760 -0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.487 6.567 -1.883 1.00 0.00 H new ATOM 249 N CYS A 18 0.050 2.887 -0.161 1.00 0.00 N ATOM 250 CA CYS A 18 0.830 2.435 1.021 1.00 0.00 C ATOM 251 C CYS A 18 1.592 3.607 1.645 1.00 0.00 C ATOM 252 O CYS A 18 2.318 4.325 0.988 1.00 0.00 O ATOM 253 CB CYS A 18 1.787 1.372 0.485 1.00 0.00 C ATOM 254 SG CYS A 18 1.808 -0.020 1.640 1.00 0.00 S ATOM 0 H CYS A 18 0.474 2.685 -1.067 1.00 0.00 H new ATOM 0 HA CYS A 18 0.191 2.036 1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.468 1.039 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.789 1.786 0.374 1.00 0.00 H new ATOM 259 N CYS A 19 1.423 3.783 2.925 1.00 0.00 N ATOM 260 CA CYS A 19 2.117 4.882 3.652 1.00 0.00 C ATOM 261 C CYS A 19 3.563 4.873 3.222 1.00 0.00 C ATOM 262 O CYS A 19 4.217 5.892 3.125 1.00 0.00 O ATOM 263 CB CYS A 19 1.984 4.517 5.131 1.00 0.00 C ATOM 264 SG CYS A 19 1.599 6.000 6.093 1.00 0.00 S ATOM 0 H CYS A 19 0.822 3.201 3.509 1.00 0.00 H new ATOM 0 HA CYS A 19 1.708 5.873 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.199 3.773 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.911 4.070 5.490 1.00 0.00 H new ATOM 269 N GLY A 20 4.043 3.712 2.910 1.00 0.00 N ATOM 270 CA GLY A 20 5.431 3.594 2.417 1.00 0.00 C ATOM 271 C GLY A 20 5.330 3.635 0.906 1.00 0.00 C ATOM 272 O GLY A 20 4.925 4.625 0.330 1.00 0.00 O ATOM 0 H GLY A 20 3.530 2.833 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.051 4.409 2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.889 2.664 2.754 1.00 0.00 H new ATOM 276 N SER A 21 5.637 2.562 0.254 1.00 0.00 N ATOM 277 CA SER A 21 5.486 2.550 -1.217 1.00 0.00 C ATOM 278 C SER A 21 4.999 1.175 -1.665 1.00 0.00 C ATOM 279 O SER A 21 5.098 0.214 -0.936 1.00 0.00 O ATOM 280 CB SER A 21 6.873 2.862 -1.778 1.00 0.00 C ATOM 281 OG SER A 21 7.385 4.025 -1.142 1.00 0.00 O ATOM 0 H SER A 21 5.984 1.698 0.670 1.00 0.00 H new ATOM 0 HA SER A 21 4.756 3.278 -1.570 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.543 2.018 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.816 3.018 -2.855 1.00 0.00 H new ATOM 0 HG SER A 21 8.275 4.227 -1.498 1.00 0.00 H new ATOM 287 N CYS A 22 4.476 1.064 -2.850 1.00 0.00 N ATOM 288 CA CYS A 22 3.993 -0.265 -3.316 1.00 0.00 C ATOM 289 C CYS A 22 5.016 -0.884 -4.268 1.00 0.00 C ATOM 290 O CYS A 22 5.281 -0.363 -5.333 1.00 0.00 O ATOM 291 CB CYS A 22 2.679 0.020 -4.039 1.00 0.00 C ATOM 292 SG CYS A 22 1.900 -1.544 -4.509 1.00 0.00 S ATOM 0 H CYS A 22 4.361 1.830 -3.514 1.00 0.00 H new ATOM 0 HA CYS A 22 3.854 -0.970 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.012 0.591 -3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.863 0.628 -4.925 1.00 0.00 H new ATOM 297 N VAL A 23 5.602 -1.988 -3.889 1.00 0.00 N ATOM 298 CA VAL A 23 6.617 -2.631 -4.773 1.00 0.00 C ATOM 299 C VAL A 23 6.421 -4.143 -4.808 1.00 0.00 C ATOM 300 O VAL A 23 6.407 -4.804 -3.791 1.00 0.00 O ATOM 301 CB VAL A 23 7.965 -2.277 -4.148 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.275 -0.799 -4.395 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.910 -2.543 -2.643 1.00 0.00 C ATOM 0 H VAL A 23 5.423 -2.471 -3.009 1.00 0.00 H new ATOM 0 HA VAL A 23 6.540 -2.285 -5.804 1.00 0.00 H new ATOM 0 HB VAL A 23 8.746 -2.888 -4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.237 -0.549 -3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.313 -0.610 -5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.496 -0.184 -3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.871 -2.291 -2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.128 -1.931 -2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.692 -3.596 -2.467 1.00 0.00 H new ATOM 313 N ARG A 24 6.267 -4.682 -5.983 1.00 0.00 N ATOM 314 CA ARG A 24 6.058 -6.149 -6.137 1.00 0.00 C ATOM 315 C ARG A 24 4.754 -6.557 -5.469 1.00 0.00 C ATOM 316 O ARG A 24 4.606 -7.641 -4.939 1.00 0.00 O ATOM 317 CB ARG A 24 7.298 -6.823 -5.514 1.00 0.00 C ATOM 318 CG ARG A 24 7.038 -7.280 -4.070 1.00 0.00 C ATOM 319 CD ARG A 24 6.927 -8.805 -4.037 1.00 0.00 C ATOM 320 NE ARG A 24 7.953 -9.244 -3.051 1.00 0.00 N ATOM 321 CZ ARG A 24 7.651 -10.139 -2.150 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.991 -11.212 -2.492 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.009 -9.962 -0.908 1.00 0.00 N ATOM 0 H ARG A 24 6.277 -4.160 -6.859 1.00 0.00 H new ATOM 0 HA ARG A 24 5.963 -6.457 -7.178 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.587 -7.682 -6.120 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.136 -6.126 -5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.847 -6.948 -3.420 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.120 -6.828 -3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.929 -9.122 -3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.115 -9.236 -5.020 1.00 0.00 H new ATOM 0 HE ARG A 24 8.891 -8.845 -3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.711 -11.351 -3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.755 -11.912 -1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.525 -9.124 -0.641 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.773 -10.662 -0.204 1.00 0.00 H new ATOM 337 N GLY A 25 3.810 -5.675 -5.510 1.00 0.00 N ATOM 338 CA GLY A 25 2.482 -5.955 -4.899 1.00 0.00 C ATOM 339 C GLY A 25 2.640 -6.034 -3.388 1.00 0.00 C ATOM 340 O GLY A 25 1.779 -6.518 -2.682 1.00 0.00 O ATOM 0 H GLY A 25 3.897 -4.757 -5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.773 -5.170 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.080 -6.892 -5.285 1.00 0.00 H new ATOM 344 N LYS A 26 3.741 -5.557 -2.886 1.00 0.00 N ATOM 345 CA LYS A 26 3.963 -5.600 -1.422 1.00 0.00 C ATOM 346 C LYS A 26 4.640 -4.315 -0.947 1.00 0.00 C ATOM 347 O LYS A 26 5.677 -3.925 -1.446 1.00 0.00 O ATOM 348 CB LYS A 26 4.873 -6.806 -1.189 1.00 0.00 C ATOM 349 CG LYS A 26 5.166 -6.941 0.307 1.00 0.00 C ATOM 350 CD LYS A 26 3.898 -7.388 1.037 1.00 0.00 C ATOM 351 CE LYS A 26 4.211 -8.610 1.904 1.00 0.00 C ATOM 352 NZ LYS A 26 2.903 -9.299 2.083 1.00 0.00 N ATOM 0 H LYS A 26 4.497 -5.139 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 26 3.027 -5.685 -0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.396 -7.713 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.804 -6.686 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.965 -7.664 0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.513 -5.989 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.518 -6.577 1.658 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.117 -7.631 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.938 -9.262 1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.637 -8.315 2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.035 -10.149 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.233 -8.656 2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.525 -9.574 1.154 1.00 0.00 H new ATOM 366 N CYS A 27 4.062 -3.659 0.016 1.00 0.00 N ATOM 367 CA CYS A 27 4.671 -2.402 0.531 1.00 0.00 C ATOM 368 C CYS A 27 6.168 -2.601 0.776 1.00 0.00 C ATOM 369 O CYS A 27 6.577 -3.497 1.488 1.00 0.00 O ATOM 370 CB CYS A 27 3.943 -2.121 1.838 1.00 0.00 C ATOM 371 SG CYS A 27 3.759 -0.333 2.040 1.00 0.00 S ATOM 0 H CYS A 27 3.193 -3.938 0.471 1.00 0.00 H new ATOM 0 HA CYS A 27 4.576 -1.575 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.965 -2.602 1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.500 -2.539 2.676 1.00 0.00 H new ATOM 376 N SER A 28 6.987 -1.772 0.190 1.00 0.00 N ATOM 377 CA SER A 28 8.458 -1.914 0.386 1.00 0.00 C ATOM 378 C SER A 28 8.816 -1.687 1.857 1.00 0.00 C ATOM 379 O SER A 28 9.014 -2.666 2.555 1.00 0.00 O ATOM 380 CB SER A 28 9.083 -0.830 -0.494 1.00 0.00 C ATOM 381 OG SER A 28 10.256 -1.344 -1.109 1.00 0.00 O ATOM 382 OXT SER A 28 8.885 -0.537 2.260 1.00 0.00 O ATOM 0 H SER A 28 6.702 -1.003 -0.416 1.00 0.00 H new ATOM 0 HA SER A 28 8.818 -2.908 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.371 -0.507 -1.254 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.327 0.046 0.107 1.00 0.00 H new ATOM 0 HG SER A 28 10.658 -0.653 -1.675 1.00 0.00 H new