USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 207 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 Set 1.1: A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=0) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.02) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0369 X(o=-0.037,f=0.032) USER MOD Single : A 6 GLN : amide:sc= -1.5 K(o=-1.5,f=-2.7!) USER MOD Single : A 10 GLN : amide:sc= -0.364 K(o=-0.36,f=-1) USER MOD Single : A 11 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.29) USER MOD Single : A 17 SER OG : rot -140:sc= 1.32 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.328 K(o=-0.33,f=-9!) USER MOD Single : A 24 ASN : amide:sc= -0.0265 X(o=-0.026,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.328 12.323 -4.325 1.00 0.00 N ATOM 2 CA CYS A 1 -0.978 11.352 -3.402 1.00 0.00 C ATOM 3 C CYS A 1 -1.635 10.300 -4.319 1.00 0.00 C ATOM 4 O CYS A 1 -2.543 10.612 -5.065 1.00 0.00 O ATOM 5 CB CYS A 1 -2.019 12.121 -2.531 1.00 0.00 C ATOM 6 SG CYS A 1 -3.790 12.043 -2.907 1.00 0.00 S ATOM 0 H1 CYS A 1 0.140 13.069 -3.771 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.378 11.829 -4.907 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.048 12.750 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.288 10.865 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.895 11.774 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.735 13.173 -2.549 1.00 0.00 H new ATOM 13 N ARG A 2 -1.153 9.081 -4.239 1.00 0.00 N ATOM 14 CA ARG A 2 -1.710 7.979 -5.091 1.00 0.00 C ATOM 15 C ARG A 2 -3.078 7.507 -4.591 1.00 0.00 C ATOM 16 O ARG A 2 -3.358 7.545 -3.410 1.00 0.00 O ATOM 17 CB ARG A 2 -0.709 6.791 -5.098 1.00 0.00 C ATOM 18 CG ARG A 2 -0.977 5.901 -6.342 1.00 0.00 C ATOM 19 CD ARG A 2 0.305 5.149 -6.769 1.00 0.00 C ATOM 20 NE ARG A 2 0.293 3.790 -6.147 1.00 0.00 N ATOM 21 CZ ARG A 2 1.127 2.876 -6.570 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.946 2.346 -7.748 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.117 2.520 -5.802 1.00 0.00 N ATOM 0 H ARG A 2 -0.394 8.801 -3.618 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.849 8.363 -6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.315 7.164 -5.117 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.818 6.204 -4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.766 5.184 -6.118 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.333 6.519 -7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.351 5.067 -7.855 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.190 5.701 -6.453 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.363 3.576 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.161 2.646 -8.327 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.589 1.632 -8.090 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.233 2.953 -4.886 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.776 1.808 -6.117 1.00 0.00 H new ATOM 37 N ILE A 3 -3.893 7.071 -5.517 1.00 0.00 N ATOM 38 CA ILE A 3 -5.259 6.580 -5.178 1.00 0.00 C ATOM 39 C ILE A 3 -5.212 5.254 -4.381 1.00 0.00 C ATOM 40 O ILE A 3 -4.224 4.548 -4.448 1.00 0.00 O ATOM 41 CB ILE A 3 -6.033 6.403 -6.511 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.369 5.298 -7.388 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.055 7.758 -7.270 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.118 5.136 -8.725 1.00 0.00 C ATOM 0 H ILE A 3 -3.664 7.035 -6.510 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.763 7.302 -4.535 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.055 6.091 -6.296 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.327 5.556 -7.579 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.369 4.351 -6.849 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.598 7.641 -8.208 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.550 8.511 -6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.033 8.075 -7.479 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.637 4.360 -9.320 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.153 4.855 -8.530 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.095 6.079 -9.272 1.00 0.00 H new ATOM 71 N ASN A 5 -6.392 1.260 -3.641 1.00 0.00 N ATOM 72 CA ASN A 5 -6.318 0.022 -4.488 1.00 0.00 C ATOM 73 C ASN A 5 -5.260 0.062 -5.610 1.00 0.00 C ATOM 74 O ASN A 5 -5.394 -0.606 -6.618 1.00 0.00 O ATOM 75 CB ASN A 5 -7.749 -0.239 -5.082 1.00 0.00 C ATOM 76 CG ASN A 5 -8.130 0.769 -6.180 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.725 0.654 -7.320 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.907 1.773 -5.878 1.00 0.00 N ATOM 0 HA ASN A 5 -5.991 -0.793 -3.843 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.789 -1.248 -5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.485 -0.191 -4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.168 2.450 -6.595 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.254 1.881 -4.925 1.00 0.00 H new ATOM 85 N GLN A 6 -4.236 0.848 -5.394 1.00 0.00 N ATOM 86 CA GLN A 6 -3.130 0.988 -6.383 1.00 0.00 C ATOM 87 C GLN A 6 -1.925 0.216 -5.835 1.00 0.00 C ATOM 88 O GLN A 6 -1.493 0.470 -4.727 1.00 0.00 O ATOM 89 CB GLN A 6 -2.805 2.480 -6.539 1.00 0.00 C ATOM 90 CG GLN A 6 -2.228 2.715 -7.939 1.00 0.00 C ATOM 91 CD GLN A 6 -3.356 2.999 -8.938 1.00 0.00 C ATOM 92 OE1 GLN A 6 -4.290 2.234 -9.084 1.00 0.00 O ATOM 93 NE2 GLN A 6 -3.307 4.095 -9.645 1.00 0.00 N ATOM 0 H GLN A 6 -4.120 1.411 -4.552 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.402 0.590 -7.361 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.704 3.079 -6.396 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.089 2.792 -5.778 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.532 3.554 -7.917 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.662 1.840 -8.258 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.527 4.742 -9.529 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.048 4.304 -10.314 1.00 0.00 H new ATOM 102 N LYS A 7 -1.422 -0.699 -6.629 1.00 0.00 N ATOM 103 CA LYS A 7 -0.248 -1.530 -6.218 1.00 0.00 C ATOM 104 C LYS A 7 0.925 -0.693 -5.669 1.00 0.00 C ATOM 105 O LYS A 7 1.705 -0.138 -6.419 1.00 0.00 O ATOM 106 CB LYS A 7 0.204 -2.365 -7.449 1.00 0.00 C ATOM 107 CG LYS A 7 1.144 -3.525 -7.013 1.00 0.00 C ATOM 108 CD LYS A 7 0.371 -4.640 -6.249 1.00 0.00 C ATOM 109 CE LYS A 7 -0.246 -5.651 -7.228 1.00 0.00 C ATOM 110 NZ LYS A 7 -1.203 -6.529 -6.495 1.00 0.00 N ATOM 0 H LYS A 7 -1.782 -0.908 -7.560 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.556 -2.178 -5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.669 -2.771 -7.960 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.719 -1.721 -8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.625 -3.953 -7.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.937 -3.131 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.048 -5.155 -5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.414 -4.192 -5.640 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.760 -5.127 -8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.537 -6.253 -7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.733 -7.110 -7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.678 -7.149 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.867 -5.941 -5.951 1.00 0.00 H new ATOM 124 N CYS A 8 0.995 -0.645 -4.360 1.00 0.00 N ATOM 125 CA CYS A 8 2.063 0.118 -3.640 1.00 0.00 C ATOM 126 C CYS A 8 2.744 -0.790 -2.615 1.00 0.00 C ATOM 127 O CYS A 8 2.109 -1.643 -2.025 1.00 0.00 O ATOM 128 CB CYS A 8 1.429 1.312 -2.930 1.00 0.00 C ATOM 129 SG CYS A 8 0.133 1.001 -1.706 1.00 0.00 S ATOM 0 H CYS A 8 0.335 -1.118 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 8 2.808 0.469 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.227 1.865 -2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.013 1.969 -3.694 1.00 0.00 H new ATOM 134 N PHE A 9 4.021 -0.572 -2.433 1.00 0.00 N ATOM 135 CA PHE A 9 4.795 -1.399 -1.459 1.00 0.00 C ATOM 136 C PHE A 9 4.774 -0.790 -0.057 1.00 0.00 C ATOM 137 O PHE A 9 4.668 0.409 0.117 1.00 0.00 O ATOM 138 CB PHE A 9 6.256 -1.525 -1.948 1.00 0.00 C ATOM 139 CG PHE A 9 6.585 -3.016 -2.110 1.00 0.00 C ATOM 140 CD1 PHE A 9 7.014 -3.761 -1.027 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.449 -3.629 -3.342 1.00 0.00 C ATOM 142 CE1 PHE A 9 7.303 -5.102 -1.174 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.737 -4.970 -3.490 1.00 0.00 C ATOM 144 CZ PHE A 9 7.164 -5.707 -2.406 1.00 0.00 C ATOM 0 H PHE A 9 4.562 0.144 -2.918 1.00 0.00 H new ATOM 0 HA PHE A 9 4.328 -2.382 -1.401 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.385 -1.003 -2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.937 -1.062 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.123 -3.291 -0.061 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.115 -3.055 -4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.638 -5.678 -0.324 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.628 -5.442 -4.455 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.389 -6.757 -2.521 1.00 0.00 H new ATOM 154 N GLN A 10 4.879 -1.679 0.897 1.00 0.00 N ATOM 155 CA GLN A 10 4.884 -1.309 2.336 1.00 0.00 C ATOM 156 C GLN A 10 6.061 -0.384 2.662 1.00 0.00 C ATOM 157 O GLN A 10 5.959 0.491 3.500 1.00 0.00 O ATOM 158 CB GLN A 10 4.991 -2.588 3.190 1.00 0.00 C ATOM 159 CG GLN A 10 3.894 -3.616 2.810 1.00 0.00 C ATOM 160 CD GLN A 10 2.495 -3.156 3.257 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.306 -2.119 3.862 1.00 0.00 O ATOM 162 NE2 GLN A 10 1.479 -3.920 2.968 1.00 0.00 N ATOM 0 H GLN A 10 4.964 -2.681 0.726 1.00 0.00 H new ATOM 0 HA GLN A 10 3.957 -0.781 2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.975 -3.037 3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.901 -2.331 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.898 -3.769 1.731 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.123 -4.578 3.269 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.625 -4.793 2.461 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.538 -3.645 3.249 1.00 0.00 H new ATOM 171 N HIS A 11 7.147 -0.622 1.971 1.00 0.00 N ATOM 172 CA HIS A 11 8.391 0.184 2.166 1.00 0.00 C ATOM 173 C HIS A 11 8.273 1.585 1.543 1.00 0.00 C ATOM 174 O HIS A 11 9.058 2.458 1.861 1.00 0.00 O ATOM 175 CB HIS A 11 9.582 -0.570 1.530 1.00 0.00 C ATOM 176 CG HIS A 11 9.474 -2.079 1.791 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.621 -2.994 0.890 1.00 0.00 N ATOM 178 CD2 HIS A 11 9.215 -2.787 2.954 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.471 -4.163 1.425 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.216 -4.082 2.707 1.00 0.00 N ATOM 0 H HIS A 11 7.225 -1.355 1.266 1.00 0.00 H new ATOM 0 HA HIS A 11 8.548 0.315 3.237 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.605 -0.383 0.456 1.00 0.00 H new ATOM 0 HB3 HIS A 11 10.518 -0.192 1.940 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.038 -2.342 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 11 9.547 -5.092 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 11 9.055 -4.846 3.364 1.00 0.00 H new ATOM 188 N LEU A 12 7.303 1.757 0.678 1.00 0.00 N ATOM 189 CA LEU A 12 7.095 3.082 0.010 1.00 0.00 C ATOM 190 C LEU A 12 5.596 3.340 -0.213 1.00 0.00 C ATOM 191 O LEU A 12 5.062 3.166 -1.293 1.00 0.00 O ATOM 192 CB LEU A 12 7.872 3.088 -1.345 1.00 0.00 C ATOM 193 CG LEU A 12 7.554 1.815 -2.199 1.00 0.00 C ATOM 194 CD1 LEU A 12 7.119 2.232 -3.621 1.00 0.00 C ATOM 195 CD2 LEU A 12 8.817 0.934 -2.302 1.00 0.00 C ATOM 0 H LEU A 12 6.641 1.031 0.404 1.00 0.00 H new ATOM 0 HA LEU A 12 7.475 3.882 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.609 3.981 -1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.943 3.138 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 12 6.750 1.258 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.899 1.342 -4.210 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.227 2.856 -3.560 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.923 2.793 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.595 0.048 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.617 1.500 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.132 0.631 -1.303 1.00 0.00 H new ATOM 207 N ASP A 13 4.966 3.757 0.856 1.00 0.00 N ATOM 208 CA ASP A 13 3.504 4.060 0.820 1.00 0.00 C ATOM 209 C ASP A 13 3.318 5.449 0.202 1.00 0.00 C ATOM 210 O ASP A 13 3.399 6.467 0.864 1.00 0.00 O ATOM 211 CB ASP A 13 2.957 4.015 2.263 1.00 0.00 C ATOM 212 CG ASP A 13 2.683 2.555 2.681 1.00 0.00 C ATOM 213 OD1 ASP A 13 3.560 1.732 2.465 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.602 2.341 3.200 1.00 0.00 O ATOM 0 H ASP A 13 5.409 3.902 1.763 1.00 0.00 H new ATOM 0 HA ASP A 13 2.960 3.331 0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.675 4.469 2.947 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.039 4.599 2.331 1.00 0.00 H new ATOM 219 N ASP A 14 3.069 5.415 -1.078 1.00 0.00 N ATOM 220 CA ASP A 14 2.856 6.652 -1.890 1.00 0.00 C ATOM 221 C ASP A 14 1.368 7.042 -1.882 1.00 0.00 C ATOM 222 O ASP A 14 0.999 8.078 -2.400 1.00 0.00 O ATOM 223 CB ASP A 14 3.325 6.362 -3.326 1.00 0.00 C ATOM 224 CG ASP A 14 2.867 4.945 -3.736 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.671 4.797 -3.926 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.735 4.091 -3.831 1.00 0.00 O ATOM 0 H ASP A 14 3.002 4.550 -1.615 1.00 0.00 H new ATOM 0 HA ASP A 14 3.423 7.483 -1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.913 7.102 -4.012 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.411 6.438 -3.389 1.00 0.00 H new ATOM 231 N CYS A 15 0.570 6.192 -1.287 1.00 0.00 N ATOM 232 CA CYS A 15 -0.898 6.417 -1.194 1.00 0.00 C ATOM 233 C CYS A 15 -1.265 7.718 -0.484 1.00 0.00 C ATOM 234 O CYS A 15 -0.512 8.240 0.315 1.00 0.00 O ATOM 235 CB CYS A 15 -1.501 5.234 -0.454 1.00 0.00 C ATOM 236 SG CYS A 15 -0.842 3.609 -0.887 1.00 0.00 S ATOM 0 H CYS A 15 0.889 5.327 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.295 6.505 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.358 5.389 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.576 5.228 -0.634 1.00 0.00 H new ATOM 241 N CYS A 16 -2.438 8.182 -0.824 1.00 0.00 N ATOM 242 CA CYS A 16 -2.974 9.441 -0.235 1.00 0.00 C ATOM 243 C CYS A 16 -3.227 9.156 1.253 1.00 0.00 C ATOM 244 O CYS A 16 -3.038 10.008 2.099 1.00 0.00 O ATOM 245 CB CYS A 16 -4.274 9.805 -0.978 1.00 0.00 C ATOM 246 SG CYS A 16 -4.634 11.570 -1.132 1.00 0.00 S ATOM 0 H CYS A 16 -3.058 7.732 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.287 10.282 -0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.229 9.375 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.108 9.328 -0.464 1.00 0.00 H new ATOM 251 N SER A 17 -3.651 7.941 1.503 1.00 0.00 N ATOM 252 CA SER A 17 -3.945 7.465 2.882 1.00 0.00 C ATOM 253 C SER A 17 -2.622 7.069 3.562 1.00 0.00 C ATOM 254 O SER A 17 -2.562 6.914 4.767 1.00 0.00 O ATOM 255 CB SER A 17 -4.879 6.258 2.775 1.00 0.00 C ATOM 256 OG SER A 17 -4.088 5.235 2.179 1.00 0.00 O ATOM 0 H SER A 17 -3.809 7.240 0.779 1.00 0.00 H new ATOM 0 HA SER A 17 -4.423 8.243 3.477 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.245 5.954 3.755 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.753 6.487 2.165 1.00 0.00 H new ATOM 0 HG SER A 17 -4.628 4.742 1.527 1.00 0.00 H new ATOM 262 N ARG A 18 -1.607 6.919 2.739 1.00 0.00 N ATOM 263 CA ARG A 18 -0.233 6.532 3.195 1.00 0.00 C ATOM 264 C ARG A 18 -0.282 5.126 3.819 1.00 0.00 C ATOM 265 O ARG A 18 0.574 4.751 4.597 1.00 0.00 O ATOM 266 CB ARG A 18 0.287 7.565 4.243 1.00 0.00 C ATOM 267 CG ARG A 18 -0.001 9.024 3.778 1.00 0.00 C ATOM 268 CD ARG A 18 1.298 9.841 3.770 1.00 0.00 C ATOM 269 NE ARG A 18 2.173 9.311 2.682 1.00 0.00 N ATOM 270 CZ ARG A 18 3.236 9.980 2.328 1.00 0.00 C ATOM 271 NH1 ARG A 18 4.307 9.903 3.069 1.00 0.00 N ATOM 272 NH2 ARG A 18 3.193 10.704 1.244 1.00 0.00 N ATOM 0 H ARG A 18 -1.681 7.055 1.731 1.00 0.00 H new ATOM 0 HA ARG A 18 0.446 6.525 2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.192 7.385 5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.359 7.431 4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.441 9.016 2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.728 9.489 4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.083 10.897 3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.801 9.765 4.734 1.00 0.00 H new ATOM 0 HE ARG A 18 1.941 8.432 2.219 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.305 9.326 3.910 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.147 10.419 2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.338 10.740 0.689 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.014 11.234 0.952 1.00 0.00 H new ATOM 286 N LYS A 19 -1.304 4.398 3.438 1.00 0.00 N ATOM 287 CA LYS A 19 -1.527 3.013 3.934 1.00 0.00 C ATOM 288 C LYS A 19 -1.666 2.039 2.758 1.00 0.00 C ATOM 289 O LYS A 19 -2.491 2.238 1.886 1.00 0.00 O ATOM 290 CB LYS A 19 -2.804 3.023 4.780 1.00 0.00 C ATOM 291 CG LYS A 19 -2.459 3.330 6.256 1.00 0.00 C ATOM 292 CD LYS A 19 -3.657 4.027 6.937 1.00 0.00 C ATOM 293 CE LYS A 19 -3.341 4.238 8.429 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.603 4.471 9.186 1.00 0.00 N ATOM 0 H LYS A 19 -2.014 4.723 2.781 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.679 2.682 4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.498 3.771 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.305 2.058 4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.216 2.407 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.577 3.968 6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.857 4.985 6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.556 3.421 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.824 3.365 8.827 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.671 5.089 8.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.383 4.613 10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.080 5.317 8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.228 3.646 9.081 1.00 0.00 H new ATOM 308 N CYS A 20 -0.844 1.021 2.782 1.00 0.00 N ATOM 309 CA CYS A 20 -0.837 -0.025 1.731 1.00 0.00 C ATOM 310 C CYS A 20 -1.185 -1.333 2.452 1.00 0.00 C ATOM 311 O CYS A 20 -0.448 -1.770 3.315 1.00 0.00 O ATOM 312 CB CYS A 20 0.562 -0.057 1.120 1.00 0.00 C ATOM 313 SG CYS A 20 0.981 1.371 0.090 1.00 0.00 S ATOM 0 H CYS A 20 -0.154 0.873 3.518 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.547 0.150 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.292 -0.131 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.658 -0.961 0.518 1.00 0.00 H new ATOM 318 N ASN A 21 -2.295 -1.921 2.082 1.00 0.00 N ATOM 319 CA ASN A 21 -2.730 -3.202 2.726 1.00 0.00 C ATOM 320 C ASN A 21 -1.826 -4.398 2.382 1.00 0.00 C ATOM 321 O ASN A 21 -0.854 -4.269 1.664 1.00 0.00 O ATOM 322 CB ASN A 21 -4.179 -3.492 2.287 1.00 0.00 C ATOM 323 CG ASN A 21 -4.266 -3.780 0.781 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.290 -3.800 0.057 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.439 -4.011 0.269 1.00 0.00 N ATOM 0 H ASN A 21 -2.922 -1.569 1.359 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.659 -3.075 3.806 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.565 -4.346 2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.812 -2.639 2.532 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.531 -4.206 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.267 -3.998 0.864 1.00 0.00 H new ATOM 332 N ARG A 22 -2.205 -5.531 2.919 1.00 0.00 N ATOM 333 CA ARG A 22 -1.467 -6.804 2.714 1.00 0.00 C ATOM 334 C ARG A 22 -1.417 -7.261 1.249 1.00 0.00 C ATOM 335 O ARG A 22 -0.613 -8.100 0.892 1.00 0.00 O ATOM 336 CB ARG A 22 -2.137 -7.878 3.596 1.00 0.00 C ATOM 337 CG ARG A 22 -3.620 -8.113 3.177 1.00 0.00 C ATOM 338 CD ARG A 22 -3.889 -9.622 2.932 1.00 0.00 C ATOM 339 NE ARG A 22 -4.769 -10.143 4.023 1.00 0.00 N ATOM 340 CZ ARG A 22 -6.066 -9.984 3.960 1.00 0.00 C ATOM 341 NH1 ARG A 22 -6.776 -10.828 3.264 1.00 0.00 N ATOM 342 NH2 ARG A 22 -6.609 -8.985 4.598 1.00 0.00 N ATOM 0 H ARG A 22 -3.029 -5.622 3.513 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.426 -6.645 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.583 -8.813 3.518 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.097 -7.570 4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.286 -7.742 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.841 -7.548 2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.365 -9.767 1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.949 -10.173 2.911 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.356 -10.625 4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.319 -11.600 2.778 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.788 -10.717 3.206 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.024 -8.344 5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.619 -8.844 4.561 1.00 0.00 H new ATOM 356 N PHE A 23 -2.280 -6.691 0.446 1.00 0.00 N ATOM 357 CA PHE A 23 -2.340 -7.039 -1.003 1.00 0.00 C ATOM 358 C PHE A 23 -1.370 -6.115 -1.768 1.00 0.00 C ATOM 359 O PHE A 23 -1.418 -6.038 -2.982 1.00 0.00 O ATOM 360 CB PHE A 23 -3.783 -6.828 -1.477 1.00 0.00 C ATOM 361 CG PHE A 23 -4.736 -7.857 -0.842 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.742 -9.171 -1.276 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.606 -7.481 0.168 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.603 -10.091 -0.712 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.467 -8.400 0.732 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.466 -9.706 0.290 1.00 0.00 C ATOM 0 H PHE A 23 -2.957 -5.987 0.741 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.050 -8.074 -1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.109 -5.820 -1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.827 -6.910 -2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.068 -9.479 -2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.611 -6.459 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.600 -11.114 -1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.141 -8.096 1.519 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.141 -10.426 0.729 1.00 0.00 H new ATOM 376 N ASN A 24 -0.518 -5.448 -1.017 1.00 0.00 N ATOM 377 CA ASN A 24 0.496 -4.499 -1.578 1.00 0.00 C ATOM 378 C ASN A 24 -0.199 -3.530 -2.540 1.00 0.00 C ATOM 379 O ASN A 24 0.326 -3.160 -3.570 1.00 0.00 O ATOM 380 CB ASN A 24 1.601 -5.300 -2.310 1.00 0.00 C ATOM 381 CG ASN A 24 2.486 -5.977 -1.255 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.308 -7.132 -0.924 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.450 -5.291 -0.703 1.00 0.00 N ATOM 0 H ASN A 24 -0.487 -5.529 -0.001 1.00 0.00 H new ATOM 0 HA ASN A 24 0.958 -3.925 -0.774 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.156 -6.047 -2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.198 -4.638 -2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.047 -5.726 0.001 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.606 -4.321 -0.975 1.00 0.00 H new ATOM 390 N LYS A 25 -1.383 -3.170 -2.123 1.00 0.00 N ATOM 391 CA LYS A 25 -2.280 -2.238 -2.859 1.00 0.00 C ATOM 392 C LYS A 25 -2.551 -1.081 -1.896 1.00 0.00 C ATOM 393 O LYS A 25 -2.383 -1.246 -0.703 1.00 0.00 O ATOM 394 CB LYS A 25 -3.568 -2.989 -3.197 1.00 0.00 C ATOM 395 CG LYS A 25 -3.395 -3.806 -4.500 1.00 0.00 C ATOM 396 CD LYS A 25 -3.922 -2.985 -5.689 1.00 0.00 C ATOM 397 CE LYS A 25 -3.472 -3.614 -7.019 1.00 0.00 C ATOM 398 NZ LYS A 25 -4.098 -4.955 -7.206 1.00 0.00 N ATOM 0 H LYS A 25 -1.784 -3.508 -1.248 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.850 -1.866 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.833 -3.655 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.389 -2.281 -3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.344 -4.053 -4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.937 -4.749 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.010 -2.938 -5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.556 -1.961 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.746 -2.961 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.386 -3.709 -7.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.822 -5.341 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.776 -5.597 -6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.133 -4.864 -7.163 1.00 0.00 H new ATOM 412 N CYS A 26 -2.963 0.053 -2.406 1.00 0.00 N ATOM 413 CA CYS A 26 -3.233 1.196 -1.494 1.00 0.00 C ATOM 414 C CYS A 26 -4.583 1.027 -0.804 1.00 0.00 C ATOM 415 O CYS A 26 -5.355 0.142 -1.122 1.00 0.00 O ATOM 416 CB CYS A 26 -3.225 2.498 -2.296 1.00 0.00 C ATOM 417 SG CYS A 26 -1.616 3.210 -2.710 1.00 0.00 S ATOM 0 H CYS A 26 -3.121 0.231 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.456 1.227 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.766 2.324 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.789 3.243 -1.734 1.00 0.00 H new ATOM 422 N VAL A 27 -4.799 1.908 0.132 1.00 0.00 N ATOM 423 CA VAL A 27 -6.061 1.924 0.934 1.00 0.00 C ATOM 424 C VAL A 27 -6.698 3.332 0.860 1.00 0.00 C ATOM 425 O VAL A 27 -7.870 3.421 1.187 1.00 0.00 O ATOM 426 CB VAL A 27 -5.697 1.531 2.398 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.982 1.376 3.244 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.956 0.168 2.400 1.00 0.00 C ATOM 429 OXT VAL A 27 -5.989 4.250 0.478 1.00 0.00 O ATOM 0 H VAL A 27 -4.135 2.640 0.384 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.791 1.214 0.545 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.065 2.313 2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.715 1.101 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.528 2.320 3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.611 0.598 2.812 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.702 -0.106 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.601 -0.597 1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.044 0.249 1.809 1.00 0.00 H new