USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 181 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 7 MET CE :methyl 180:sc= -0.0523 (180deg=-0.0523) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.45 K(o=0.45,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.495 1.589 -4.392 1.00 0.00 N ATOM 11 CA CYS A 2 -7.623 1.419 -3.216 1.00 0.00 C ATOM 12 C CYS A 2 -8.185 2.128 -1.959 1.00 0.00 C ATOM 13 O CYS A 2 -8.482 3.330 -2.042 1.00 0.00 O ATOM 14 CB CYS A 2 -6.225 1.955 -3.564 1.00 0.00 C ATOM 15 SG CYS A 2 -4.981 1.770 -2.257 1.00 0.00 S ATOM 0 HA CYS A 2 -7.571 0.358 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.869 1.443 -4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.311 3.012 -3.815 1.00 0.00 H new ATOM 20 N PRO A 3 -8.318 1.445 -0.799 1.00 0.00 N ATOM 21 CA PRO A 3 -8.731 2.085 0.450 1.00 0.00 C ATOM 22 C PRO A 3 -7.665 3.074 0.944 1.00 0.00 C ATOM 23 O PRO A 3 -6.473 2.904 0.686 1.00 0.00 O ATOM 24 CB PRO A 3 -8.986 0.949 1.447 1.00 0.00 C ATOM 25 CG PRO A 3 -8.119 -0.195 0.925 1.00 0.00 C ATOM 26 CD PRO A 3 -8.131 0.013 -0.587 1.00 0.00 C ATOM 0 HA PRO A 3 -9.634 2.681 0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.703 1.235 2.460 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.040 0.671 1.476 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.108 -0.149 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.528 -1.167 1.200 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.197 -0.328 -1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.935 -0.558 -1.052 1.00 0.00 H new ATOM 34 N ARG A 4 -8.099 4.113 1.666 1.00 0.00 N ATOM 35 CA ARG A 4 -7.268 5.259 2.079 1.00 0.00 C ATOM 36 C ARG A 4 -6.423 4.972 3.340 1.00 0.00 C ATOM 37 O ARG A 4 -6.359 5.776 4.276 1.00 0.00 O ATOM 38 CB ARG A 4 -8.155 6.513 2.226 1.00 0.00 C ATOM 39 CG ARG A 4 -8.960 6.892 0.968 1.00 0.00 C ATOM 40 CD ARG A 4 -8.088 7.092 -0.281 1.00 0.00 C ATOM 41 NE ARG A 4 -8.834 7.797 -1.339 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.528 7.269 -2.343 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.600 5.973 -2.564 1.00 0.00 N ATOM 44 NH2 ARG A 4 -10.179 8.069 -3.162 1.00 0.00 N ATOM 0 H ARG A 4 -9.063 4.186 1.990 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.534 5.445 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.851 6.353 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.523 7.357 2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.694 6.112 0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.515 7.809 1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.196 7.661 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.751 6.124 -0.652 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.816 8.816 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.109 5.323 -1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.147 5.619 -3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.146 9.079 -3.022 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.716 7.679 -3.937 1.00 0.00 H new ATOM 58 N ILE A 5 -5.792 3.798 3.377 1.00 0.00 N ATOM 59 CA ILE A 5 -4.883 3.334 4.445 1.00 0.00 C ATOM 60 C ILE A 5 -3.460 3.919 4.328 1.00 0.00 C ATOM 61 O ILE A 5 -3.082 4.487 3.300 1.00 0.00 O ATOM 62 CB ILE A 5 -4.865 1.779 4.507 1.00 0.00 C ATOM 63 CG1 ILE A 5 -4.793 1.026 3.156 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.120 1.284 5.246 1.00 0.00 C ATOM 65 CD1 ILE A 5 -3.648 1.425 2.219 1.00 0.00 C ATOM 0 H ILE A 5 -5.900 3.108 2.634 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.278 3.714 5.387 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.932 1.551 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.711 -0.041 3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.735 1.177 2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.110 0.195 5.291 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.130 1.689 6.258 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.011 1.617 4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.701 0.831 1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.734 2.482 1.969 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.694 1.246 2.714 1.00 0.00 H new ATOM 77 N LEU A 6 -2.659 3.744 5.388 1.00 0.00 N ATOM 78 CA LEU A 6 -1.214 4.017 5.427 1.00 0.00 C ATOM 79 C LEU A 6 -0.484 2.695 5.737 1.00 0.00 C ATOM 80 O LEU A 6 0.070 2.489 6.818 1.00 0.00 O ATOM 81 CB LEU A 6 -0.947 5.157 6.435 1.00 0.00 C ATOM 82 CG LEU A 6 0.507 5.678 6.461 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.932 6.308 5.124 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.657 6.720 7.579 1.00 0.00 C ATOM 0 H LEU A 6 -3.014 3.394 6.278 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.826 4.370 4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.611 5.990 6.203 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.210 4.808 7.434 1.00 0.00 H new ATOM 0 HG LEU A 6 1.155 4.820 6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.962 6.657 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.857 5.564 4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.279 7.150 4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.683 7.088 7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.024 7.551 7.395 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.418 6.261 8.538 1.00 0.00 H new ATOM 96 N MET A 7 -0.573 1.755 4.790 1.00 0.00 N ATOM 97 CA MET A 7 -0.099 0.368 4.927 1.00 0.00 C ATOM 98 C MET A 7 1.319 0.248 4.363 1.00 0.00 C ATOM 99 O MET A 7 1.542 0.635 3.217 1.00 0.00 O ATOM 100 CB MET A 7 -1.078 -0.561 4.183 1.00 0.00 C ATOM 101 CG MET A 7 -0.773 -2.052 4.362 1.00 0.00 C ATOM 102 SD MET A 7 -0.993 -2.699 6.041 1.00 0.00 S ATOM 103 CE MET A 7 -2.804 -2.751 6.102 1.00 0.00 C ATOM 0 H MET A 7 -0.989 1.941 3.878 1.00 0.00 H new ATOM 0 HA MET A 7 -0.065 0.078 5.977 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.091 -0.362 4.534 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.056 -0.320 3.120 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.413 -2.619 3.686 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.257 -2.234 4.054 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.125 -3.128 7.073 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.202 -1.747 5.953 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.176 -3.409 5.316 1.00 0.00 H new ATOM 113 N ARG A 8 2.276 -0.278 5.135 1.00 0.00 N ATOM 114 CA ARG A 8 3.666 -0.459 4.680 1.00 0.00 C ATOM 115 C ARG A 8 3.790 -1.602 3.659 1.00 0.00 C ATOM 116 O ARG A 8 3.048 -2.586 3.721 1.00 0.00 O ATOM 117 CB ARG A 8 4.604 -0.700 5.874 1.00 0.00 C ATOM 118 CG ARG A 8 4.761 0.565 6.731 1.00 0.00 C ATOM 119 CD ARG A 8 5.732 0.334 7.894 1.00 0.00 C ATOM 120 NE ARG A 8 5.890 1.550 8.714 1.00 0.00 N ATOM 121 CZ ARG A 8 6.700 2.579 8.477 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.473 2.635 7.411 1.00 0.00 N ATOM 123 NH2 ARG A 8 6.740 3.582 9.327 1.00 0.00 N ATOM 0 H ARG A 8 2.113 -0.591 6.092 1.00 0.00 H new ATOM 0 HA ARG A 8 3.965 0.462 4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.212 -1.510 6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.581 -1.019 5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.123 1.385 6.110 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.788 0.866 7.121 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.367 -0.482 8.518 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.703 0.028 7.504 1.00 0.00 H new ATOM 0 HE ARG A 8 5.315 1.609 9.555 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.463 1.873 6.733 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.081 3.441 7.264 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.153 3.568 10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.358 4.374 9.152 1.00 0.00 H new ATOM 137 N CYS A 9 4.753 -1.489 2.740 1.00 0.00 N ATOM 138 CA CYS A 9 4.963 -2.441 1.639 1.00 0.00 C ATOM 139 C CYS A 9 6.408 -2.469 1.112 1.00 0.00 C ATOM 140 O CYS A 9 7.170 -1.509 1.253 1.00 0.00 O ATOM 141 CB CYS A 9 3.986 -2.099 0.503 1.00 0.00 C ATOM 142 SG CYS A 9 4.226 -0.464 -0.242 1.00 0.00 S ATOM 0 H CYS A 9 5.423 -0.720 2.738 1.00 0.00 H new ATOM 0 HA CYS A 9 4.774 -3.441 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.079 -2.855 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.968 -2.161 0.888 1.00 0.00 H new ATOM 147 N LYS A 10 6.764 -3.586 0.472 1.00 0.00 N ATOM 148 CA LYS A 10 7.998 -3.779 -0.309 1.00 0.00 C ATOM 149 C LYS A 10 7.698 -4.105 -1.790 1.00 0.00 C ATOM 150 O LYS A 10 8.549 -3.886 -2.654 1.00 0.00 O ATOM 151 CB LYS A 10 8.837 -4.888 0.353 1.00 0.00 C ATOM 152 CG LYS A 10 9.380 -4.459 1.730 1.00 0.00 C ATOM 153 CD LYS A 10 10.325 -5.495 2.353 1.00 0.00 C ATOM 154 CE LYS A 10 9.605 -6.809 2.690 1.00 0.00 C ATOM 155 NZ LYS A 10 10.515 -7.778 3.356 1.00 0.00 N ATOM 0 H LYS A 10 6.177 -4.420 0.482 1.00 0.00 H new ATOM 0 HA LYS A 10 8.565 -2.848 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.227 -5.784 0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.670 -5.150 -0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.907 -3.511 1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.543 -4.286 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.144 -5.698 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.767 -5.082 3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.755 -6.602 3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.208 -7.251 1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.995 -8.653 3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.313 -7.994 2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.874 -7.365 4.240 1.00 0.00 H new ATOM 169 N GLN A 11 6.481 -4.569 -2.094 1.00 0.00 N ATOM 170 CA GLN A 11 5.927 -4.740 -3.439 1.00 0.00 C ATOM 171 C GLN A 11 4.396 -4.574 -3.417 1.00 0.00 C ATOM 172 O GLN A 11 3.775 -4.573 -2.355 1.00 0.00 O ATOM 173 CB GLN A 11 6.346 -6.099 -4.040 1.00 0.00 C ATOM 174 CG GLN A 11 5.893 -7.345 -3.252 1.00 0.00 C ATOM 175 CD GLN A 11 7.005 -7.943 -2.385 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.910 -8.615 -2.868 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.996 -7.741 -1.085 1.00 0.00 N ATOM 0 H GLN A 11 5.822 -4.850 -1.368 1.00 0.00 H new ATOM 0 HA GLN A 11 6.336 -3.962 -4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.947 -6.167 -5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.433 -6.119 -4.124 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.048 -7.079 -2.617 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.539 -8.102 -3.952 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.253 -7.185 -0.660 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.732 -8.140 -0.502 1.00 0.00 H new ATOM 186 N ASP A 12 3.771 -4.456 -4.592 1.00 0.00 N ATOM 187 CA ASP A 12 2.315 -4.264 -4.746 1.00 0.00 C ATOM 188 C ASP A 12 1.497 -5.436 -4.169 1.00 0.00 C ATOM 189 O ASP A 12 0.349 -5.260 -3.760 1.00 0.00 O ATOM 190 CB ASP A 12 1.986 -4.109 -6.241 1.00 0.00 C ATOM 191 CG ASP A 12 2.897 -3.109 -6.971 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.746 -1.885 -6.762 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.774 -3.562 -7.748 1.00 0.00 O ATOM 0 H ASP A 12 4.267 -4.491 -5.483 1.00 0.00 H new ATOM 0 HA ASP A 12 2.041 -3.369 -4.187 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.067 -5.082 -6.725 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.950 -3.787 -6.345 1.00 0.00 H new ATOM 198 N SER A 13 2.095 -6.628 -4.103 1.00 0.00 N ATOM 199 CA SER A 13 1.513 -7.838 -3.504 1.00 0.00 C ATOM 200 C SER A 13 1.299 -7.734 -1.978 1.00 0.00 C ATOM 201 O SER A 13 0.549 -8.533 -1.410 1.00 0.00 O ATOM 202 CB SER A 13 2.411 -9.053 -3.798 1.00 0.00 C ATOM 203 OG SER A 13 2.716 -9.174 -5.184 1.00 0.00 O ATOM 0 H SER A 13 3.031 -6.786 -4.477 1.00 0.00 H new ATOM 0 HA SER A 13 0.530 -7.956 -3.960 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.337 -8.964 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.914 -9.961 -3.456 1.00 0.00 H new ATOM 0 HG SER A 13 3.289 -9.956 -5.326 1.00 0.00 H new ATOM 209 N ASP A 14 1.926 -6.760 -1.302 1.00 0.00 N ATOM 210 CA ASP A 14 1.678 -6.458 0.117 1.00 0.00 C ATOM 211 C ASP A 14 0.424 -5.582 0.322 1.00 0.00 C ATOM 212 O ASP A 14 -0.101 -5.500 1.437 1.00 0.00 O ATOM 213 CB ASP A 14 2.888 -5.726 0.719 1.00 0.00 C ATOM 214 CG ASP A 14 4.205 -6.505 0.613 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.271 -7.668 1.080 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.194 -5.926 0.102 1.00 0.00 O ATOM 0 H ASP A 14 2.626 -6.153 -1.728 1.00 0.00 H new ATOM 0 HA ASP A 14 1.515 -7.413 0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.005 -4.765 0.217 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.686 -5.515 1.769 1.00 0.00 H new ATOM 221 N CYS A 15 -0.047 -4.913 -0.737 1.00 0.00 N ATOM 222 CA CYS A 15 -1.107 -3.907 -0.685 1.00 0.00 C ATOM 223 C CYS A 15 -2.525 -4.475 -0.894 1.00 0.00 C ATOM 224 O CYS A 15 -2.715 -5.611 -1.342 1.00 0.00 O ATOM 225 CB CYS A 15 -0.777 -2.796 -1.698 1.00 0.00 C ATOM 226 SG CYS A 15 0.765 -1.911 -1.356 1.00 0.00 S ATOM 0 H CYS A 15 0.311 -5.063 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.131 -3.499 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.717 -3.235 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.598 -2.079 -1.714 1.00 0.00 H new ATOM 231 N LEU A 16 -3.528 -3.655 -0.554 1.00 0.00 N ATOM 232 CA LEU A 16 -4.955 -3.964 -0.688 1.00 0.00 C ATOM 233 C LEU A 16 -5.397 -3.914 -2.168 1.00 0.00 C ATOM 234 O LEU A 16 -4.623 -3.556 -3.060 1.00 0.00 O ATOM 235 CB LEU A 16 -5.776 -3.004 0.213 1.00 0.00 C ATOM 236 CG LEU A 16 -5.623 -3.123 1.749 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.977 -4.529 2.254 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.242 -2.711 2.282 1.00 0.00 C ATOM 0 H LEU A 16 -3.361 -2.727 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.142 -4.983 -0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.518 -1.983 -0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.830 -3.144 -0.027 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.340 -2.405 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.856 -4.568 3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.011 -4.759 1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.316 -5.260 1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.222 -2.825 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.476 -3.345 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.048 -1.670 2.023 1.00 0.00 H new ATOM 250 N ALA A 17 -6.651 -4.278 -2.448 1.00 0.00 N ATOM 251 CA ALA A 17 -7.196 -4.336 -3.807 1.00 0.00 C ATOM 252 C ALA A 17 -7.145 -2.982 -4.537 1.00 0.00 C ATOM 253 O ALA A 17 -7.519 -1.947 -3.980 1.00 0.00 O ATOM 254 CB ALA A 17 -8.635 -4.839 -3.737 1.00 0.00 C ATOM 0 H ALA A 17 -7.324 -4.544 -1.729 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.573 -5.019 -4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.053 -4.887 -4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.652 -5.833 -3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.230 -4.157 -3.129 1.00 0.00 H new ATOM 260 N GLY A 18 -6.684 -2.996 -5.792 1.00 0.00 N ATOM 261 CA GLY A 18 -6.539 -1.807 -6.647 1.00 0.00 C ATOM 262 C GLY A 18 -5.345 -0.913 -6.289 1.00 0.00 C ATOM 263 O GLY A 18 -5.040 0.016 -7.038 1.00 0.00 O ATOM 0 H GLY A 18 -6.393 -3.856 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.438 -2.129 -7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.452 -1.215 -6.584 1.00 0.00 H new ATOM 267 N CYS A 19 -4.671 -1.170 -5.164 1.00 0.00 N ATOM 268 CA CYS A 19 -3.514 -0.382 -4.710 1.00 0.00 C ATOM 269 C CYS A 19 -2.195 -0.728 -5.428 1.00 0.00 C ATOM 270 O CYS A 19 -2.033 -1.820 -5.978 1.00 0.00 O ATOM 271 CB CYS A 19 -3.291 -0.600 -3.209 1.00 0.00 C ATOM 272 SG CYS A 19 -4.682 -0.237 -2.106 1.00 0.00 S ATOM 0 H CYS A 19 -4.913 -1.936 -4.536 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.761 0.653 -4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.002 -1.640 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.445 0.014 -2.900 1.00 0.00 H new ATOM 277 N VAL A 20 -1.231 0.192 -5.344 1.00 0.00 N ATOM 278 CA VAL A 20 0.182 0.012 -5.718 1.00 0.00 C ATOM 279 C VAL A 20 1.079 0.332 -4.522 1.00 0.00 C ATOM 280 O VAL A 20 0.714 1.140 -3.667 1.00 0.00 O ATOM 281 CB VAL A 20 0.619 0.882 -6.921 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.078 0.405 -8.207 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.375 2.391 -6.739 1.00 0.00 C ATOM 0 H VAL A 20 -1.420 1.132 -4.996 1.00 0.00 H new ATOM 0 HA VAL A 20 0.287 -1.030 -6.020 1.00 0.00 H new ATOM 0 HB VAL A 20 1.699 0.751 -6.993 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.239 1.026 -9.045 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.191 -0.633 -8.403 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.158 0.483 -8.086 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.710 2.924 -7.629 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.689 2.572 -6.587 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.931 2.747 -5.872 1.00 0.00 H new ATOM 293 N CYS A 21 2.267 -0.272 -4.466 1.00 0.00 N ATOM 294 CA CYS A 21 3.306 0.090 -3.502 1.00 0.00 C ATOM 295 C CYS A 21 4.137 1.269 -4.036 1.00 0.00 C ATOM 296 O CYS A 21 4.988 1.106 -4.918 1.00 0.00 O ATOM 297 CB CYS A 21 4.170 -1.134 -3.179 1.00 0.00 C ATOM 298 SG CYS A 21 5.389 -0.831 -1.873 1.00 0.00 S ATOM 0 H CYS A 21 2.536 -1.031 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 21 2.845 0.417 -2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.522 -1.957 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.689 -1.452 -4.083 1.00 0.00 H new ATOM 303 N GLY A 22 3.861 2.472 -3.521 1.00 0.00 N ATOM 304 CA GLY A 22 4.529 3.723 -3.908 1.00 0.00 C ATOM 305 C GLY A 22 5.983 3.843 -3.411 1.00 0.00 C ATOM 306 O GLY A 22 6.414 3.057 -2.558 1.00 0.00 O ATOM 0 H GLY A 22 3.148 2.608 -2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.520 3.805 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.954 4.564 -3.520 1.00 0.00 H new ATOM 310 N PRO A 23 6.745 4.836 -3.918 1.00 0.00 N ATOM 311 CA PRO A 23 8.165 5.026 -3.607 1.00 0.00 C ATOM 312 C PRO A 23 8.419 5.496 -2.164 1.00 0.00 C ATOM 313 O PRO A 23 9.529 5.340 -1.659 1.00 0.00 O ATOM 314 CB PRO A 23 8.662 6.056 -4.628 1.00 0.00 C ATOM 315 CG PRO A 23 7.416 6.886 -4.931 1.00 0.00 C ATOM 316 CD PRO A 23 6.300 5.846 -4.872 1.00 0.00 C ATOM 0 HA PRO A 23 8.701 4.079 -3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.465 6.671 -4.220 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.053 5.576 -5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.270 7.680 -4.198 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.475 7.363 -5.910 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.361 6.298 -4.553 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.124 5.406 -5.853 1.00 0.00 H new ATOM 324 N ASN A 24 7.396 6.023 -1.480 1.00 0.00 N ATOM 325 CA ASN A 24 7.424 6.344 -0.046 1.00 0.00 C ATOM 326 C ASN A 24 7.467 5.106 0.883 1.00 0.00 C ATOM 327 O ASN A 24 7.653 5.256 2.093 1.00 0.00 O ATOM 328 CB ASN A 24 6.221 7.247 0.291 1.00 0.00 C ATOM 329 CG ASN A 24 4.844 6.617 0.073 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.698 5.500 -0.408 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.785 7.323 0.426 1.00 0.00 N ATOM 0 H ASN A 24 6.502 6.244 -1.919 1.00 0.00 H new ATOM 0 HA ASN A 24 8.360 6.868 0.145 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.300 7.554 1.334 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.287 8.152 -0.313 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.849 6.938 0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.903 8.253 0.827 1.00 0.00 H new ATOM 338 N GLY A 25 7.283 3.891 0.344 1.00 0.00 N ATOM 339 CA GLY A 25 7.250 2.629 1.096 1.00 0.00 C ATOM 340 C GLY A 25 5.872 2.268 1.663 1.00 0.00 C ATOM 341 O GLY A 25 5.776 1.315 2.438 1.00 0.00 O ATOM 0 H GLY A 25 7.149 3.757 -0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.584 1.822 0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.963 2.691 1.918 1.00 0.00 H new ATOM 345 N PHE A 26 4.818 3.007 1.287 1.00 0.00 N ATOM 346 CA PHE A 26 3.429 2.718 1.651 1.00 0.00 C ATOM 347 C PHE A 26 2.541 2.470 0.418 1.00 0.00 C ATOM 348 O PHE A 26 2.825 2.904 -0.701 1.00 0.00 O ATOM 349 CB PHE A 26 2.835 3.857 2.498 1.00 0.00 C ATOM 350 CG PHE A 26 3.588 4.197 3.771 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.260 3.555 4.981 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.586 5.190 3.760 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.914 3.915 6.173 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.250 5.540 4.950 1.00 0.00 C ATOM 355 CZ PHE A 26 4.910 4.906 6.157 1.00 0.00 C ATOM 0 H PHE A 26 4.913 3.841 0.708 1.00 0.00 H new ATOM 0 HA PHE A 26 3.446 1.801 2.240 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.781 4.753 1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.812 3.591 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.504 2.784 4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.843 5.685 2.835 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.651 3.430 7.101 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.021 6.296 4.936 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.414 5.180 7.072 1.00 0.00 H new ATOM 365 N CYS A 27 1.422 1.784 0.642 1.00 0.00 N ATOM 366 CA CYS A 27 0.381 1.527 -0.351 1.00 0.00 C ATOM 367 C CYS A 27 -0.464 2.776 -0.667 1.00 0.00 C ATOM 368 O CYS A 27 -0.729 3.603 0.211 1.00 0.00 O ATOM 369 CB CYS A 27 -0.510 0.392 0.159 1.00 0.00 C ATOM 370 SG CYS A 27 0.391 -1.144 0.494 1.00 0.00 S ATOM 0 H CYS A 27 1.208 1.377 1.553 1.00 0.00 H new ATOM 0 HA CYS A 27 0.865 1.244 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.010 0.716 1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.288 0.193 -0.578 1.00 0.00 H new ATOM 375 N GLY A 28 -0.926 2.880 -1.918 1.00 0.00 N ATOM 376 CA GLY A 28 -1.836 3.921 -2.418 1.00 0.00 C ATOM 377 C GLY A 28 -2.227 3.721 -3.883 1.00 0.00 C ATOM 378 O GLY A 28 -2.135 2.574 -4.374 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.618 4.722 -4.523 1.00 0.00 O ATOM 0 H GLY A 28 -0.665 2.212 -2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.738 3.932 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.361 4.896 -2.304 1.00 0.00 H new