USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 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 168:sc=-0.00466 (180deg=-0.197) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.43 K(o=0.43,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.418 1.228 -4.935 1.00 0.00 N ATOM 11 CA CYS A 2 -7.692 1.146 -3.654 1.00 0.00 C ATOM 12 C CYS A 2 -8.499 1.761 -2.484 1.00 0.00 C ATOM 13 O CYS A 2 -8.934 2.916 -2.613 1.00 0.00 O ATOM 14 CB CYS A 2 -6.337 1.853 -3.823 1.00 0.00 C ATOM 15 SG CYS A 2 -5.207 1.754 -2.404 1.00 0.00 S ATOM 0 HA CYS A 2 -7.540 0.098 -3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.835 1.430 -4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.523 2.904 -4.042 1.00 0.00 H new ATOM 20 N PRO A 3 -8.714 1.043 -1.356 1.00 0.00 N ATOM 21 CA PRO A 3 -9.430 1.573 -0.196 1.00 0.00 C ATOM 22 C PRO A 3 -8.599 2.625 0.552 1.00 0.00 C ATOM 23 O PRO A 3 -7.374 2.678 0.423 1.00 0.00 O ATOM 24 CB PRO A 3 -9.741 0.358 0.687 1.00 0.00 C ATOM 25 CG PRO A 3 -8.595 -0.599 0.373 1.00 0.00 C ATOM 26 CD PRO A 3 -8.353 -0.350 -1.114 1.00 0.00 C ATOM 0 HA PRO A 3 -10.342 2.090 -0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.767 0.624 1.744 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.710 -0.079 0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.709 -0.381 0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.866 -1.636 0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.311 -0.533 -1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.957 -1.021 -1.725 1.00 0.00 H new ATOM 34 N ARG A 4 -9.273 3.448 1.367 1.00 0.00 N ATOM 35 CA ARG A 4 -8.669 4.530 2.163 1.00 0.00 C ATOM 36 C ARG A 4 -7.990 3.983 3.437 1.00 0.00 C ATOM 37 O ARG A 4 -8.374 4.295 4.568 1.00 0.00 O ATOM 38 CB ARG A 4 -9.737 5.607 2.435 1.00 0.00 C ATOM 39 CG ARG A 4 -9.120 6.943 2.891 1.00 0.00 C ATOM 40 CD ARG A 4 -10.189 8.006 3.175 1.00 0.00 C ATOM 41 NE ARG A 4 -10.989 7.675 4.369 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.078 8.311 4.788 1.00 0.00 C ATOM 43 NH1 ARG A 4 -12.569 9.352 4.145 1.00 0.00 N ATOM 44 NH2 ARG A 4 -12.697 7.903 5.875 1.00 0.00 N ATOM 0 H ARG A 4 -10.282 3.379 1.496 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.863 5.004 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.323 5.770 1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.425 5.248 3.200 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.525 6.779 3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.441 7.309 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.709 8.975 3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.847 8.099 2.311 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.676 6.881 4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.111 9.692 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.407 9.818 4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.341 7.100 6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.533 8.389 6.199 1.00 0.00 H new ATOM 58 N ILE A 5 -6.996 3.112 3.246 1.00 0.00 N ATOM 59 CA ILE A 5 -6.231 2.410 4.292 1.00 0.00 C ATOM 60 C ILE A 5 -4.733 2.675 4.071 1.00 0.00 C ATOM 61 O ILE A 5 -4.198 2.356 3.005 1.00 0.00 O ATOM 62 CB ILE A 5 -6.553 0.889 4.258 1.00 0.00 C ATOM 63 CG1 ILE A 5 -8.057 0.638 4.532 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.683 0.123 5.277 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.502 -0.823 4.379 1.00 0.00 C ATOM 0 H ILE A 5 -6.683 2.861 2.308 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.511 2.781 5.278 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.321 0.517 3.260 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.288 0.970 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.644 1.255 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.925 -0.939 5.236 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.630 0.265 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.879 0.502 6.280 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.568 -0.903 4.590 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.308 -1.158 3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.946 -1.448 5.078 1.00 0.00 H new ATOM 77 N LEU A 6 -4.049 3.234 5.076 1.00 0.00 N ATOM 78 CA LEU A 6 -2.588 3.369 5.085 1.00 0.00 C ATOM 79 C LEU A 6 -1.950 2.029 5.488 1.00 0.00 C ATOM 80 O LEU A 6 -2.390 1.389 6.447 1.00 0.00 O ATOM 81 CB LEU A 6 -2.186 4.520 6.029 1.00 0.00 C ATOM 82 CG LEU A 6 -0.682 4.873 6.014 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.226 5.400 4.642 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.392 5.935 7.085 1.00 0.00 C ATOM 0 H LEU A 6 -4.497 3.608 5.912 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.221 3.618 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.756 5.409 5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.473 4.254 7.046 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.127 3.958 6.224 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.838 5.635 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.404 4.639 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.788 6.300 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.669 6.183 7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.976 6.831 6.876 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.663 5.545 8.066 1.00 0.00 H new ATOM 96 N MET A 7 -0.914 1.606 4.758 1.00 0.00 N ATOM 97 CA MET A 7 -0.310 0.270 4.875 1.00 0.00 C ATOM 98 C MET A 7 1.128 0.297 4.350 1.00 0.00 C ATOM 99 O MET A 7 1.368 0.876 3.292 1.00 0.00 O ATOM 100 CB MET A 7 -1.180 -0.724 4.077 1.00 0.00 C ATOM 101 CG MET A 7 -0.772 -2.192 4.250 1.00 0.00 C ATOM 102 SD MET A 7 -0.958 -2.871 5.922 1.00 0.00 S ATOM 103 CE MET A 7 -2.766 -2.847 6.064 1.00 0.00 C ATOM 0 H MET A 7 -0.461 2.191 4.056 1.00 0.00 H new ATOM 0 HA MET A 7 -0.271 -0.043 5.918 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.219 -0.608 4.384 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.130 -0.466 3.019 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.365 -2.797 3.564 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.270 -2.298 3.949 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.070 -3.424 6.938 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.109 -1.818 6.171 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.207 -3.285 5.169 1.00 0.00 H new ATOM 113 N ARG A 8 2.081 -0.312 5.063 1.00 0.00 N ATOM 114 CA ARG A 8 3.475 -0.460 4.605 1.00 0.00 C ATOM 115 C ARG A 8 3.618 -1.579 3.562 1.00 0.00 C ATOM 116 O ARG A 8 2.853 -2.547 3.564 1.00 0.00 O ATOM 117 CB ARG A 8 4.407 -0.735 5.799 1.00 0.00 C ATOM 118 CG ARG A 8 4.809 0.515 6.597 1.00 0.00 C ATOM 119 CD ARG A 8 5.717 1.440 5.772 1.00 0.00 C ATOM 120 NE ARG A 8 6.398 2.439 6.614 1.00 0.00 N ATOM 121 CZ ARG A 8 7.234 3.374 6.174 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.520 3.495 4.893 1.00 0.00 N ATOM 123 NH2 ARG A 8 7.798 4.204 7.024 1.00 0.00 N ATOM 0 H ARG A 8 1.910 -0.721 5.982 1.00 0.00 H new ATOM 0 HA ARG A 8 3.762 0.479 4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.916 -1.438 6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.311 -1.223 5.433 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.914 1.058 6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.325 0.216 7.509 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.461 0.842 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.122 1.950 5.014 1.00 0.00 H new ATOM 0 HE ARG A 8 6.213 2.411 7.617 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.096 2.863 4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.165 4.221 4.581 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.594 4.130 8.021 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.440 4.922 6.687 1.00 0.00 H new ATOM 137 N CYS A 9 4.630 -1.472 2.698 1.00 0.00 N ATOM 138 CA CYS A 9 4.881 -2.415 1.599 1.00 0.00 C ATOM 139 C CYS A 9 6.333 -2.421 1.094 1.00 0.00 C ATOM 140 O CYS A 9 7.090 -1.464 1.274 1.00 0.00 O ATOM 141 CB CYS A 9 3.926 -2.076 0.444 1.00 0.00 C ATOM 142 SG CYS A 9 4.164 -0.426 -0.270 1.00 0.00 S ATOM 0 H CYS A 9 5.312 -0.715 2.741 1.00 0.00 H new ATOM 0 HA CYS A 9 4.703 -3.418 1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.050 -2.820 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.900 -2.158 0.802 1.00 0.00 H new ATOM 147 N LYS A 10 6.697 -3.515 0.421 1.00 0.00 N ATOM 148 CA LYS A 10 7.933 -3.686 -0.356 1.00 0.00 C ATOM 149 C LYS A 10 7.619 -3.948 -1.849 1.00 0.00 C ATOM 150 O LYS A 10 8.425 -3.609 -2.719 1.00 0.00 O ATOM 151 CB LYS A 10 8.734 -4.827 0.303 1.00 0.00 C ATOM 152 CG LYS A 10 10.082 -5.170 -0.360 1.00 0.00 C ATOM 153 CD LYS A 10 11.098 -4.017 -0.424 1.00 0.00 C ATOM 154 CE LYS A 10 11.463 -3.489 0.972 1.00 0.00 C ATOM 155 NZ LYS A 10 12.516 -2.442 0.906 1.00 0.00 N ATOM 0 H LYS A 10 6.110 -4.349 0.400 1.00 0.00 H new ATOM 0 HA LYS A 10 8.534 -2.777 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.920 -4.561 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.115 -5.724 0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.534 -6.000 0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.890 -5.519 -1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.001 -4.358 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.686 -3.204 -1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.573 -3.080 1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.809 -4.314 1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.736 -2.110 1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.374 -2.839 0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.176 -1.643 0.333 1.00 0.00 H new ATOM 169 N GLN A 11 6.430 -4.478 -2.155 1.00 0.00 N ATOM 170 CA GLN A 11 5.861 -4.611 -3.497 1.00 0.00 C ATOM 171 C GLN A 11 4.322 -4.511 -3.458 1.00 0.00 C ATOM 172 O GLN A 11 3.708 -4.526 -2.392 1.00 0.00 O ATOM 173 CB GLN A 11 6.337 -5.920 -4.160 1.00 0.00 C ATOM 174 CG GLN A 11 5.939 -7.214 -3.423 1.00 0.00 C ATOM 175 CD GLN A 11 7.070 -7.796 -2.572 1.00 0.00 C ATOM 176 OE1 GLN A 11 8.017 -8.391 -3.075 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.036 -7.661 -1.264 1.00 0.00 N ATOM 0 H GLN A 11 5.808 -4.844 -1.435 1.00 0.00 H new ATOM 0 HA GLN A 11 6.220 -3.783 -4.109 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.937 -5.961 -5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.423 -5.890 -4.247 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.080 -7.011 -2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.623 -7.958 -4.154 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.259 -7.170 -0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.787 -8.047 -0.692 1.00 0.00 H new ATOM 186 N ASP A 12 3.685 -4.414 -4.627 1.00 0.00 N ATOM 187 CA ASP A 12 2.236 -4.178 -4.781 1.00 0.00 C ATOM 188 C ASP A 12 1.365 -5.314 -4.212 1.00 0.00 C ATOM 189 O ASP A 12 0.220 -5.088 -3.824 1.00 0.00 O ATOM 190 CB ASP A 12 1.923 -4.021 -6.278 1.00 0.00 C ATOM 191 CG ASP A 12 2.852 -3.032 -7.002 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.719 -1.805 -6.791 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.725 -3.495 -7.776 1.00 0.00 O ATOM 0 H ASP A 12 4.170 -4.499 -5.520 1.00 0.00 H new ATOM 0 HA ASP A 12 1.995 -3.278 -4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.998 -4.996 -6.760 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.892 -3.687 -6.392 1.00 0.00 H new ATOM 198 N SER A 13 1.900 -6.535 -4.139 1.00 0.00 N ATOM 199 CA SER A 13 1.224 -7.697 -3.542 1.00 0.00 C ATOM 200 C SER A 13 1.146 -7.649 -2.000 1.00 0.00 C ATOM 201 O SER A 13 0.405 -8.435 -1.402 1.00 0.00 O ATOM 202 CB SER A 13 1.878 -9.002 -4.027 1.00 0.00 C ATOM 203 OG SER A 13 3.260 -9.072 -3.704 1.00 0.00 O ATOM 0 H SER A 13 2.830 -6.751 -4.498 1.00 0.00 H new ATOM 0 HA SER A 13 0.190 -7.663 -3.885 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.361 -9.851 -3.581 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.756 -9.086 -5.107 1.00 0.00 H new ATOM 0 HG SER A 13 3.630 -9.919 -4.031 1.00 0.00 H new ATOM 209 N ASP A 14 1.855 -6.720 -1.341 1.00 0.00 N ATOM 210 CA ASP A 14 1.683 -6.434 0.093 1.00 0.00 C ATOM 211 C ASP A 14 0.460 -5.528 0.349 1.00 0.00 C ATOM 212 O ASP A 14 -0.062 -5.481 1.466 1.00 0.00 O ATOM 213 CB ASP A 14 2.927 -5.732 0.659 1.00 0.00 C ATOM 214 CG ASP A 14 4.231 -6.519 0.487 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.294 -7.704 0.891 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.217 -5.920 -0.006 1.00 0.00 O ATOM 0 H ASP A 14 2.567 -6.143 -1.789 1.00 0.00 H new ATOM 0 HA ASP A 14 1.532 -7.393 0.589 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.035 -4.763 0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.770 -5.540 1.720 1.00 0.00 H new ATOM 221 N CYS A 15 0.011 -4.798 -0.679 1.00 0.00 N ATOM 222 CA CYS A 15 -1.061 -3.806 -0.605 1.00 0.00 C ATOM 223 C CYS A 15 -2.472 -4.400 -0.771 1.00 0.00 C ATOM 224 O CYS A 15 -2.649 -5.556 -1.176 1.00 0.00 O ATOM 225 CB CYS A 15 -0.773 -2.702 -1.638 1.00 0.00 C ATOM 226 SG CYS A 15 0.758 -1.787 -1.334 1.00 0.00 S ATOM 0 H CYS A 15 0.400 -4.887 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.066 -3.386 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.724 -3.151 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.607 -2.001 -1.646 1.00 0.00 H new ATOM 231 N LEU A 16 -3.491 -3.588 -0.450 1.00 0.00 N ATOM 232 CA LEU A 16 -4.907 -3.935 -0.618 1.00 0.00 C ATOM 233 C LEU A 16 -5.285 -3.978 -2.116 1.00 0.00 C ATOM 234 O LEU A 16 -4.511 -3.568 -2.986 1.00 0.00 O ATOM 235 CB LEU A 16 -5.803 -2.955 0.183 1.00 0.00 C ATOM 236 CG LEU A 16 -5.616 -2.842 1.717 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.568 -4.213 2.403 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.400 -1.998 2.137 1.00 0.00 C ATOM 0 H LEU A 16 -3.350 -2.656 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.076 -4.934 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.660 -1.960 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.841 -3.234 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.505 -2.312 2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.436 -4.078 3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.500 -4.746 2.216 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.734 -4.790 2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.337 -1.967 3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.491 -2.444 1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.509 -0.985 1.750 1.00 0.00 H new ATOM 250 N ALA A 17 -6.485 -4.471 -2.434 1.00 0.00 N ATOM 251 CA ALA A 17 -6.955 -4.611 -3.816 1.00 0.00 C ATOM 252 C ALA A 17 -7.015 -3.269 -4.566 1.00 0.00 C ATOM 253 O ALA A 17 -7.494 -2.267 -4.034 1.00 0.00 O ATOM 254 CB ALA A 17 -8.333 -5.264 -3.804 1.00 0.00 C ATOM 0 H ALA A 17 -7.161 -4.786 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.237 -5.234 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.693 -5.373 -4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.266 -6.246 -3.336 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.026 -4.640 -3.240 1.00 0.00 H new ATOM 260 N GLY A 18 -6.527 -3.256 -5.812 1.00 0.00 N ATOM 261 CA GLY A 18 -6.469 -2.068 -6.676 1.00 0.00 C ATOM 262 C GLY A 18 -5.350 -1.081 -6.320 1.00 0.00 C ATOM 263 O GLY A 18 -5.112 -0.139 -7.076 1.00 0.00 O ATOM 0 H GLY A 18 -6.152 -4.092 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.338 -2.391 -7.709 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.426 -1.548 -6.624 1.00 0.00 H new ATOM 267 N CYS A 19 -4.664 -1.276 -5.189 1.00 0.00 N ATOM 268 CA CYS A 19 -3.546 -0.419 -4.755 1.00 0.00 C ATOM 269 C CYS A 19 -2.208 -0.736 -5.449 1.00 0.00 C ATOM 270 O CYS A 19 -2.009 -1.830 -5.985 1.00 0.00 O ATOM 271 CB CYS A 19 -3.341 -0.555 -3.242 1.00 0.00 C ATOM 272 SG CYS A 19 -4.781 -0.226 -2.195 1.00 0.00 S ATOM 0 H CYS A 19 -4.867 -2.037 -4.541 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.829 0.596 -5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.994 -1.567 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.541 0.123 -2.944 1.00 0.00 H new ATOM 277 N VAL A 20 -1.272 0.212 -5.371 1.00 0.00 N ATOM 278 CA VAL A 20 0.149 0.064 -5.732 1.00 0.00 C ATOM 279 C VAL A 20 1.034 0.375 -4.525 1.00 0.00 C ATOM 280 O VAL A 20 0.646 1.144 -3.647 1.00 0.00 O ATOM 281 CB VAL A 20 0.581 0.970 -6.911 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.099 0.513 -8.213 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.316 2.470 -6.696 1.00 0.00 C ATOM 0 H VAL A 20 -1.490 1.151 -5.039 1.00 0.00 H new ATOM 0 HA VAL A 20 0.273 -0.971 -6.050 1.00 0.00 H new ATOM 0 HB VAL A 20 1.663 0.857 -6.977 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.214 1.159 -9.033 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.188 -0.516 -8.432 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.181 0.571 -8.098 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.650 3.028 -7.571 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.751 2.633 -6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.862 2.814 -5.817 1.00 0.00 H new ATOM 293 N CYS A 21 2.239 -0.194 -4.494 1.00 0.00 N ATOM 294 CA CYS A 21 3.276 0.166 -3.528 1.00 0.00 C ATOM 295 C CYS A 21 4.114 1.341 -4.062 1.00 0.00 C ATOM 296 O CYS A 21 4.952 1.177 -4.955 1.00 0.00 O ATOM 297 CB CYS A 21 4.139 -1.059 -3.212 1.00 0.00 C ATOM 298 SG CYS A 21 5.345 -0.767 -1.892 1.00 0.00 S ATOM 0 H CYS A 21 2.525 -0.925 -5.145 1.00 0.00 H new ATOM 0 HA CYS A 21 2.813 0.494 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.491 -1.887 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.667 -1.365 -4.115 1.00 0.00 H new ATOM 303 N GLY A 22 3.864 2.540 -3.525 1.00 0.00 N ATOM 304 CA GLY A 22 4.572 3.780 -3.878 1.00 0.00 C ATOM 305 C GLY A 22 6.032 3.833 -3.383 1.00 0.00 C ATOM 306 O GLY A 22 6.434 3.012 -2.550 1.00 0.00 O ATOM 0 H GLY A 22 3.146 2.681 -2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.562 3.895 -4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.027 4.628 -3.462 1.00 0.00 H new ATOM 310 N PRO A 23 6.832 4.806 -3.870 1.00 0.00 N ATOM 311 CA PRO A 23 8.264 4.920 -3.572 1.00 0.00 C ATOM 312 C PRO A 23 8.559 5.329 -2.119 1.00 0.00 C ATOM 313 O PRO A 23 9.662 5.087 -1.630 1.00 0.00 O ATOM 314 CB PRO A 23 8.796 5.958 -4.567 1.00 0.00 C ATOM 315 CG PRO A 23 7.585 6.851 -4.831 1.00 0.00 C ATOM 316 CD PRO A 23 6.425 5.859 -4.792 1.00 0.00 C ATOM 0 HA PRO A 23 8.753 3.952 -3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.629 6.524 -4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.156 5.489 -5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.480 7.627 -4.073 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.655 7.355 -5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.509 6.342 -4.453 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.224 5.454 -5.784 1.00 0.00 H new ATOM 324 N ASN A 24 7.577 5.898 -1.409 1.00 0.00 N ATOM 325 CA ASN A 24 7.639 6.174 0.033 1.00 0.00 C ATOM 326 C ASN A 24 7.584 4.911 0.927 1.00 0.00 C ATOM 327 O ASN A 24 7.757 5.011 2.145 1.00 0.00 O ATOM 328 CB ASN A 24 6.513 7.162 0.401 1.00 0.00 C ATOM 329 CG ASN A 24 5.089 6.656 0.159 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.852 5.558 -0.328 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.092 7.455 0.496 1.00 0.00 N ATOM 0 H ASN A 24 6.695 6.187 -1.831 1.00 0.00 H new ATOM 0 HA ASN A 24 8.616 6.613 0.233 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.613 7.424 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.656 8.079 -0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.128 7.156 0.350 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.287 8.370 0.902 1.00 0.00 H new ATOM 338 N GLY A 25 7.324 3.728 0.349 1.00 0.00 N ATOM 339 CA GLY A 25 7.193 2.452 1.067 1.00 0.00 C ATOM 340 C GLY A 25 5.812 2.228 1.693 1.00 0.00 C ATOM 341 O GLY A 25 5.670 1.323 2.516 1.00 0.00 O ATOM 0 H GLY A 25 7.196 3.631 -0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.405 1.635 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.948 2.410 1.852 1.00 0.00 H new ATOM 345 N PHE A 26 4.812 3.042 1.334 1.00 0.00 N ATOM 346 CA PHE A 26 3.404 2.842 1.683 1.00 0.00 C ATOM 347 C PHE A 26 2.543 2.551 0.439 1.00 0.00 C ATOM 348 O PHE A 26 2.876 2.917 -0.693 1.00 0.00 O ATOM 349 CB PHE A 26 2.841 4.079 2.402 1.00 0.00 C ATOM 350 CG PHE A 26 3.415 4.376 3.773 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.883 3.735 4.909 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.420 5.350 3.929 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.336 4.081 6.195 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.873 5.695 5.215 1.00 0.00 C ATOM 355 CZ PHE A 26 4.326 5.067 6.347 1.00 0.00 C ATOM 0 H PHE A 26 4.967 3.882 0.776 1.00 0.00 H new ATOM 0 HA PHE A 26 3.362 1.978 2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.005 4.949 1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.763 3.956 2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.125 2.975 4.792 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.843 5.832 3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.924 3.590 7.064 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.642 6.444 5.333 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.667 5.342 7.334 1.00 0.00 H new ATOM 365 N CYS A 27 1.393 1.921 0.667 1.00 0.00 N ATOM 366 CA CYS A 27 0.368 1.647 -0.339 1.00 0.00 C ATOM 367 C CYS A 27 -0.485 2.882 -0.684 1.00 0.00 C ATOM 368 O CYS A 27 -0.743 3.738 0.172 1.00 0.00 O ATOM 369 CB CYS A 27 -0.519 0.512 0.175 1.00 0.00 C ATOM 370 SG CYS A 27 0.398 -1.012 0.514 1.00 0.00 S ATOM 0 H CYS A 27 1.139 1.574 1.592 1.00 0.00 H new ATOM 0 HA CYS A 27 0.868 1.361 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.021 0.836 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.296 0.305 -0.561 1.00 0.00 H new ATOM 375 N GLY A 28 -0.965 2.942 -1.930 1.00 0.00 N ATOM 376 CA GLY A 28 -1.900 3.954 -2.448 1.00 0.00 C ATOM 377 C GLY A 28 -2.287 3.723 -3.909 1.00 0.00 C ATOM 378 O GLY A 28 -2.229 2.558 -4.366 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.642 4.715 -4.582 1.00 0.00 O ATOM 0 H GLY A 28 -0.703 2.257 -2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.802 3.954 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.448 4.941 -2.350 1.00 0.00 H new