USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 198 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.83 K(o=0.83,f=-0.052) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.097 X(o=-0.097,f=-0.013) USER MOD Single : A 18 LYS NZ :NH3+ -109:sc= 0.382 (180deg=-1.53) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.262 K(o=-0.26,f=-3.4!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.484 -5.102 -7.649 1.00 0.00 N ATOM 60 CA CYS A 5 -0.302 -6.321 -7.797 1.00 0.00 C ATOM 61 C CYS A 5 -1.716 -6.002 -8.274 1.00 0.00 C ATOM 62 O CYS A 5 -2.310 -6.762 -9.038 1.00 0.00 O ATOM 63 CB CYS A 5 -0.358 -7.081 -6.471 1.00 0.00 C ATOM 64 SG CYS A 5 1.000 -8.273 -6.239 1.00 0.00 S ATOM 0 HA CYS A 5 0.182 -6.947 -8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.340 -6.362 -5.652 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.308 -7.612 -6.409 1.00 0.00 H new ATOM 69 N GLU A 6 -2.248 -4.872 -7.817 1.00 0.00 N ATOM 70 CA GLU A 6 -3.592 -4.453 -8.196 1.00 0.00 C ATOM 71 C GLU A 6 -3.748 -4.437 -9.714 1.00 0.00 C ATOM 72 O GLU A 6 -4.626 -5.101 -10.266 1.00 0.00 O ATOM 73 CB GLU A 6 -3.898 -3.067 -7.626 1.00 0.00 C ATOM 74 CG GLU A 6 -4.235 -3.079 -6.144 1.00 0.00 C ATOM 75 CD GLU A 6 -4.961 -1.824 -5.701 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.675 -1.227 -6.533 1.00 0.00 O ATOM 77 OE2 GLU A 6 -4.815 -1.439 -4.522 1.00 0.00 O ATOM 0 H GLU A 6 -1.769 -4.231 -7.184 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.300 -5.172 -7.782 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.037 -2.418 -7.789 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.733 -2.633 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.853 -3.949 -5.923 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.316 -3.186 -5.567 1.00 0.00 H new ATOM 84 N ARG A 7 -2.892 -3.672 -10.383 1.00 0.00 N ATOM 85 CA ARG A 7 -2.935 -3.566 -11.837 1.00 0.00 C ATOM 86 C ARG A 7 -2.853 -4.946 -12.484 1.00 0.00 C ATOM 87 O ARG A 7 -3.508 -5.209 -13.492 1.00 0.00 O ATOM 88 CB ARG A 7 -1.790 -2.686 -12.340 1.00 0.00 C ATOM 89 CG ARG A 7 -2.256 -1.475 -13.132 1.00 0.00 C ATOM 90 CD ARG A 7 -2.496 -1.824 -14.593 1.00 0.00 C ATOM 91 NE ARG A 7 -1.288 -2.327 -15.241 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.271 -2.841 -16.466 1.00 0.00 C ATOM 93 NH1 ARG A 7 -2.391 -2.920 -17.171 1.00 0.00 N ATOM 94 NH2 ARG A 7 -0.132 -3.278 -16.987 1.00 0.00 N ATOM 0 H ARG A 7 -2.160 -3.116 -9.941 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.884 -3.108 -12.115 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.201 -2.347 -11.487 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.129 -3.286 -12.965 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.175 -1.084 -12.694 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.509 -0.684 -13.064 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.284 -2.574 -14.662 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.851 -0.940 -15.123 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.409 -2.281 -14.725 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.269 -2.586 -16.773 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.375 -3.315 -18.111 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.731 -3.220 -16.447 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.120 -3.673 -17.928 1.00 0.00 H new ATOM 108 N MET A 8 -2.043 -5.822 -11.898 1.00 0.00 N ATOM 109 CA MET A 8 -1.876 -7.174 -12.418 1.00 0.00 C ATOM 110 C MET A 8 -3.174 -7.966 -12.300 1.00 0.00 C ATOM 111 O MET A 8 -3.462 -8.832 -13.127 1.00 0.00 O ATOM 112 CB MET A 8 -0.755 -7.896 -11.669 1.00 0.00 C ATOM 113 CG MET A 8 0.579 -7.168 -11.722 1.00 0.00 C ATOM 114 SD MET A 8 1.706 -7.871 -12.941 1.00 0.00 S ATOM 115 CE MET A 8 2.837 -8.767 -11.880 1.00 0.00 C ATOM 0 H MET A 8 -1.493 -5.620 -11.063 1.00 0.00 H new ATOM 0 HA MET A 8 -1.610 -7.101 -13.473 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.049 -8.024 -10.627 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.632 -8.894 -12.090 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.406 -6.118 -11.956 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.047 -7.203 -10.738 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.596 -9.258 -12.489 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.318 -8.072 -11.192 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.286 -9.517 -11.312 1.00 0.00 H new ATOM 125 N CYS A 9 -3.955 -7.663 -11.269 1.00 0.00 N ATOM 126 CA CYS A 9 -5.223 -8.347 -11.042 1.00 0.00 C ATOM 127 C CYS A 9 -6.366 -7.620 -11.745 1.00 0.00 C ATOM 128 O CYS A 9 -7.538 -7.919 -11.516 1.00 0.00 O ATOM 129 CB CYS A 9 -5.512 -8.447 -9.543 1.00 0.00 C ATOM 130 SG CYS A 9 -4.265 -9.388 -8.606 1.00 0.00 S ATOM 0 H CYS A 9 -3.732 -6.948 -10.577 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.145 -9.352 -11.457 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.579 -7.441 -9.129 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.486 -8.915 -9.402 1.00 0.00 H new ATOM 135 N GLN A 10 -6.016 -6.665 -12.600 1.00 0.00 N ATOM 136 CA GLN A 10 -7.013 -5.896 -13.335 1.00 0.00 C ATOM 137 C GLN A 10 -7.870 -6.808 -14.206 1.00 0.00 C ATOM 138 O GLN A 10 -9.009 -6.476 -14.537 1.00 0.00 O ATOM 139 CB GLN A 10 -6.331 -4.836 -14.202 1.00 0.00 C ATOM 140 CG GLN A 10 -7.306 -3.976 -14.991 1.00 0.00 C ATOM 141 CD GLN A 10 -8.263 -3.211 -14.098 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.972 -2.093 -13.671 1.00 0.00 O ATOM 143 NE2 GLN A 10 -9.413 -3.809 -13.812 1.00 0.00 N ATOM 0 H GLN A 10 -5.050 -6.405 -12.801 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.661 -5.402 -12.611 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.725 -4.192 -13.565 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.650 -5.329 -14.896 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.747 -3.271 -15.607 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.876 -4.610 -15.670 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.613 -4.736 -14.187 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.097 -3.341 -13.217 1.00 0.00 H new ATOM 152 N ARG A 11 -7.316 -7.958 -14.576 1.00 0.00 N ATOM 153 CA ARG A 11 -8.030 -8.917 -15.410 1.00 0.00 C ATOM 154 C ARG A 11 -9.252 -9.467 -14.681 1.00 0.00 C ATOM 155 O ARG A 11 -10.290 -9.722 -15.293 1.00 0.00 O ATOM 156 CB ARG A 11 -7.102 -10.065 -15.812 1.00 0.00 C ATOM 157 CG ARG A 11 -6.502 -10.806 -14.628 1.00 0.00 C ATOM 158 CD ARG A 11 -5.185 -11.471 -14.996 1.00 0.00 C ATOM 159 NE ARG A 11 -5.388 -12.710 -15.742 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.428 -13.603 -15.957 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.206 -13.395 -15.486 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.690 -14.707 -16.645 1.00 0.00 N ATOM 0 H ARG A 11 -6.375 -8.248 -14.311 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.367 -8.400 -16.308 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.658 -10.772 -16.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.295 -9.670 -16.429 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.342 -10.110 -13.805 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.205 -11.560 -14.275 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.585 -10.783 -15.592 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.620 -11.683 -14.088 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.317 -12.900 -16.118 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.001 -12.547 -14.957 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.471 -14.083 -15.653 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.629 -14.870 -17.009 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.953 -15.392 -16.810 1.00 0.00 H new ATOM 176 N TYR A 12 -9.122 -9.648 -13.372 1.00 0.00 N ATOM 177 CA TYR A 12 -10.215 -10.171 -12.560 1.00 0.00 C ATOM 178 C TYR A 12 -11.051 -9.036 -11.977 1.00 0.00 C ATOM 179 O TYR A 12 -10.775 -8.545 -10.881 1.00 0.00 O ATOM 180 CB TYR A 12 -9.666 -11.047 -11.433 1.00 0.00 C ATOM 181 CG TYR A 12 -8.606 -12.025 -11.887 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.933 -13.112 -12.688 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.277 -11.861 -11.514 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.967 -14.008 -13.105 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.305 -12.751 -11.927 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.655 -13.823 -12.722 1.00 0.00 C ATOM 187 OH TYR A 12 -5.690 -14.713 -13.136 1.00 0.00 O ATOM 0 H TYR A 12 -8.271 -9.440 -12.850 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.855 -10.776 -13.202 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.248 -10.406 -10.657 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.489 -11.600 -10.981 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.959 -13.259 -12.990 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.000 -11.024 -10.891 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.238 -14.848 -13.727 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.277 -12.609 -11.629 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.819 -14.439 -12.781 1.00 0.00 H new ATOM 197 N HIS A 13 -12.076 -8.624 -12.716 1.00 0.00 N ATOM 198 CA HIS A 13 -12.955 -7.548 -12.273 1.00 0.00 C ATOM 199 C HIS A 13 -13.969 -8.060 -11.254 1.00 0.00 C ATOM 200 O HIS A 13 -15.178 -7.967 -11.466 1.00 0.00 O ATOM 201 CB HIS A 13 -13.683 -6.931 -13.468 1.00 0.00 C ATOM 202 CG HIS A 13 -14.066 -5.498 -13.260 1.00 0.00 C ATOM 203 ND1 HIS A 13 -14.630 -4.719 -14.248 1.00 0.00 N ATOM 204 CD2 HIS A 13 -13.966 -4.704 -12.168 1.00 0.00 C ATOM 205 CE1 HIS A 13 -14.858 -3.507 -13.774 1.00 0.00 C ATOM 206 NE2 HIS A 13 -14.465 -3.472 -12.514 1.00 0.00 N ATOM 0 H HIS A 13 -12.318 -9.019 -13.625 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.341 -6.783 -11.797 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.045 -7.004 -14.349 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.581 -7.512 -13.676 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.568 -4.987 -11.205 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.292 -2.685 -14.324 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.523 -2.661 -11.897 1.00 0.00 H new ATOM 214 N ASP A 14 -13.468 -8.600 -10.148 1.00 0.00 N ATOM 215 CA ASP A 14 -14.330 -9.126 -9.096 1.00 0.00 C ATOM 216 C ASP A 14 -13.525 -9.429 -7.836 1.00 0.00 C ATOM 217 O ASP A 14 -12.515 -10.132 -7.886 1.00 0.00 O ATOM 218 CB ASP A 14 -15.044 -10.390 -9.577 1.00 0.00 C ATOM 219 CG ASP A 14 -16.342 -10.640 -8.834 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.694 -9.819 -7.962 1.00 0.00 O ATOM 221 OD2 ASP A 14 -17.005 -11.657 -9.126 1.00 0.00 O ATOM 0 H ASP A 14 -12.470 -8.685 -9.957 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.075 -8.367 -8.856 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.250 -10.304 -10.644 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.384 -11.248 -9.448 1.00 0.00 H new ATOM 226 N ARG A 15 -13.980 -8.895 -6.707 1.00 0.00 N ATOM 227 CA ARG A 15 -13.301 -9.106 -5.434 1.00 0.00 C ATOM 228 C ARG A 15 -13.102 -10.595 -5.165 1.00 0.00 C ATOM 229 O ARG A 15 -12.160 -10.991 -4.479 1.00 0.00 O ATOM 230 CB ARG A 15 -14.101 -8.473 -4.294 1.00 0.00 C ATOM 231 CG ARG A 15 -15.323 -9.280 -3.887 1.00 0.00 C ATOM 232 CD ARG A 15 -16.069 -8.619 -2.738 1.00 0.00 C ATOM 233 NE ARG A 15 -16.631 -7.327 -3.121 1.00 0.00 N ATOM 234 CZ ARG A 15 -17.017 -6.406 -2.246 1.00 0.00 C ATOM 235 NH1 ARG A 15 -16.902 -6.632 -0.945 1.00 0.00 N ATOM 236 NH2 ARG A 15 -17.520 -5.254 -2.672 1.00 0.00 N ATOM 0 H ARG A 15 -14.816 -8.313 -6.648 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.322 -8.630 -5.489 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.450 -8.353 -3.428 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.419 -7.475 -4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.991 -9.388 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.016 -10.284 -3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -16.870 -9.277 -2.400 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.391 -8.484 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 15 -16.733 -7.121 -4.115 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -16.516 -7.516 -0.613 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.200 -5.922 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.610 -5.076 -3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.816 -4.547 -1.999 1.00 0.00 H new ATOM 250 N ARG A 16 -13.995 -11.414 -5.710 1.00 0.00 N ATOM 251 CA ARG A 16 -13.919 -12.859 -5.527 1.00 0.00 C ATOM 252 C ARG A 16 -12.671 -13.426 -6.198 1.00 0.00 C ATOM 253 O ARG A 16 -11.790 -13.967 -5.532 1.00 0.00 O ATOM 254 CB ARG A 16 -15.168 -13.533 -6.097 1.00 0.00 C ATOM 255 CG ARG A 16 -16.465 -12.842 -5.707 1.00 0.00 C ATOM 256 CD ARG A 16 -17.678 -13.618 -6.194 1.00 0.00 C ATOM 257 NE ARG A 16 -18.926 -13.071 -5.668 1.00 0.00 N ATOM 258 CZ ARG A 16 -20.124 -13.366 -6.160 1.00 0.00 C ATOM 259 NH1 ARG A 16 -20.235 -14.201 -7.184 1.00 0.00 N ATOM 260 NH2 ARG A 16 -21.213 -12.827 -5.627 1.00 0.00 N ATOM 0 H ARG A 16 -14.780 -11.102 -6.282 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.861 -13.063 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.093 -13.559 -7.184 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.200 -14.568 -5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.511 -12.736 -4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.483 -11.836 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -17.706 -13.601 -7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.585 -14.662 -5.894 1.00 0.00 H new ATOM 0 HE ARG A 16 -18.875 -12.427 -4.879 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -19.400 -14.618 -7.595 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -21.156 -14.427 -7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -21.131 -12.185 -4.838 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -22.132 -13.054 -6.006 1.00 0.00 H new ATOM 274 N GLU A 17 -12.606 -13.298 -7.519 1.00 0.00 N ATOM 275 CA GLU A 17 -11.467 -13.800 -8.279 1.00 0.00 C ATOM 276 C GLU A 17 -10.177 -13.108 -7.847 1.00 0.00 C ATOM 277 O GLU A 17 -9.079 -13.617 -8.074 1.00 0.00 O ATOM 278 CB GLU A 17 -11.693 -13.591 -9.778 1.00 0.00 C ATOM 279 CG GLU A 17 -12.715 -14.541 -10.378 1.00 0.00 C ATOM 280 CD GLU A 17 -12.305 -15.995 -10.251 1.00 0.00 C ATOM 281 OE1 GLU A 17 -11.623 -16.501 -11.166 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.667 -16.628 -9.236 1.00 0.00 O ATOM 0 H GLU A 17 -13.328 -12.852 -8.085 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.372 -14.867 -8.079 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.020 -12.565 -9.948 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.744 -13.714 -10.300 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.676 -14.394 -9.885 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.857 -14.298 -11.431 1.00 0.00 H new ATOM 289 N LYS A 18 -10.318 -11.944 -7.222 1.00 0.00 N ATOM 290 CA LYS A 18 -9.166 -11.181 -6.756 1.00 0.00 C ATOM 291 C LYS A 18 -8.420 -11.936 -5.660 1.00 0.00 C ATOM 292 O LYS A 18 -7.199 -11.835 -5.544 1.00 0.00 O ATOM 293 CB LYS A 18 -9.612 -9.813 -6.235 1.00 0.00 C ATOM 294 CG LYS A 18 -8.489 -8.793 -6.166 1.00 0.00 C ATOM 295 CD LYS A 18 -8.983 -7.395 -6.501 1.00 0.00 C ATOM 296 CE LYS A 18 -9.370 -7.278 -7.967 1.00 0.00 C ATOM 297 NZ LYS A 18 -8.256 -6.737 -8.793 1.00 0.00 N ATOM 0 H LYS A 18 -11.219 -11.508 -7.026 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.490 -11.039 -7.599 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.402 -9.428 -6.880 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.043 -9.935 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.054 -8.796 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.697 -9.076 -6.859 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.842 -7.152 -5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.205 -6.668 -6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.660 -8.258 -8.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.241 -6.629 -8.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.487 -5.769 -9.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.381 -6.724 -8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.121 -7.339 -9.630 1.00 0.00 H new ATOM 311 N LYS A 19 -9.163 -12.692 -4.859 1.00 0.00 N ATOM 312 CA LYS A 19 -8.572 -13.467 -3.774 1.00 0.00 C ATOM 313 C LYS A 19 -7.427 -14.334 -4.286 1.00 0.00 C ATOM 314 O LYS A 19 -6.284 -14.187 -3.853 1.00 0.00 O ATOM 315 CB LYS A 19 -9.635 -14.346 -3.110 1.00 0.00 C ATOM 316 CG LYS A 19 -10.683 -13.559 -2.343 1.00 0.00 C ATOM 317 CD LYS A 19 -10.103 -12.939 -1.083 1.00 0.00 C ATOM 318 CE LYS A 19 -11.169 -12.208 -0.280 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.410 -10.834 -0.800 1.00 0.00 N ATOM 0 H LYS A 19 -10.176 -12.785 -4.941 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.174 -12.769 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.130 -14.944 -3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.145 -15.042 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.090 -12.775 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.511 -14.216 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.652 -13.717 -0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.307 -12.244 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.099 -12.776 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.862 -12.152 0.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.143 -10.369 -0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.529 -10.284 -0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.727 -10.888 -1.789 1.00 0.00 H new ATOM 333 N GLN A 20 -7.741 -15.237 -5.209 1.00 0.00 N ATOM 334 CA GLN A 20 -6.737 -16.127 -5.779 1.00 0.00 C ATOM 335 C GLN A 20 -5.572 -15.333 -6.361 1.00 0.00 C ATOM 336 O GLN A 20 -4.417 -15.750 -6.273 1.00 0.00 O ATOM 337 CB GLN A 20 -7.361 -17.007 -6.864 1.00 0.00 C ATOM 338 CG GLN A 20 -6.470 -18.158 -7.302 1.00 0.00 C ATOM 339 CD GLN A 20 -6.503 -19.323 -6.332 1.00 0.00 C ATOM 340 OE1 GLN A 20 -6.667 -19.138 -5.126 1.00 0.00 O ATOM 341 NE2 GLN A 20 -6.347 -20.533 -6.856 1.00 0.00 N ATOM 0 H GLN A 20 -8.682 -15.372 -5.578 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.357 -16.762 -4.979 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.305 -17.409 -6.496 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.595 -16.389 -7.731 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.785 -18.502 -8.287 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.445 -17.802 -7.401 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.214 -20.640 -7.862 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.360 -21.356 -6.253 1.00 0.00 H new ATOM 350 N CYS A 21 -5.883 -14.185 -6.954 1.00 0.00 N ATOM 351 CA CYS A 21 -4.863 -13.331 -7.551 1.00 0.00 C ATOM 352 C CYS A 21 -3.918 -12.786 -6.484 1.00 0.00 C ATOM 353 O CYS A 21 -2.706 -12.727 -6.686 1.00 0.00 O ATOM 354 CB CYS A 21 -5.517 -12.174 -8.309 1.00 0.00 C ATOM 355 SG CYS A 21 -4.368 -11.235 -9.366 1.00 0.00 S ATOM 0 H CYS A 21 -6.834 -13.825 -7.034 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.284 -13.933 -8.251 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.323 -12.568 -8.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.971 -11.493 -7.589 1.00 0.00 H new ATOM 360 N MET A 22 -4.483 -12.388 -5.349 1.00 0.00 N ATOM 361 CA MET A 22 -3.691 -11.848 -4.250 1.00 0.00 C ATOM 362 C MET A 22 -2.739 -12.904 -3.697 1.00 0.00 C ATOM 363 O MET A 22 -1.545 -12.653 -3.532 1.00 0.00 O ATOM 364 CB MET A 22 -4.607 -11.337 -3.136 1.00 0.00 C ATOM 365 CG MET A 22 -5.368 -10.075 -3.507 1.00 0.00 C ATOM 366 SD MET A 22 -4.468 -8.571 -3.085 1.00 0.00 S ATOM 367 CE MET A 22 -5.803 -7.531 -2.497 1.00 0.00 C ATOM 0 H MET A 22 -5.486 -12.429 -5.166 1.00 0.00 H new ATOM 0 HA MET A 22 -3.100 -11.017 -4.635 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.321 -12.119 -2.876 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.009 -11.143 -2.246 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.575 -10.082 -4.577 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.331 -10.073 -2.996 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.404 -6.562 -2.198 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.534 -7.392 -3.294 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.284 -8.005 -1.642 1.00 0.00 H new ATOM 377 N LYS A 23 -3.275 -14.086 -3.411 1.00 0.00 N ATOM 378 CA LYS A 23 -2.474 -15.181 -2.877 1.00 0.00 C ATOM 379 C LYS A 23 -1.280 -15.473 -3.781 1.00 0.00 C ATOM 380 O LYS A 23 -0.156 -15.637 -3.308 1.00 0.00 O ATOM 381 CB LYS A 23 -3.331 -16.439 -2.723 1.00 0.00 C ATOM 382 CG LYS A 23 -4.123 -16.481 -1.428 1.00 0.00 C ATOM 383 CD LYS A 23 -3.266 -16.950 -0.265 1.00 0.00 C ATOM 384 CE LYS A 23 -2.711 -15.777 0.528 1.00 0.00 C ATOM 385 NZ LYS A 23 -2.504 -16.124 1.961 1.00 0.00 N ATOM 0 H LYS A 23 -4.262 -14.310 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.101 -14.881 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.022 -16.503 -3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.686 -17.316 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.521 -15.489 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.977 -17.148 -1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.859 -17.586 0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.443 -17.558 -0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.764 -15.459 0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.396 -14.932 0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.125 -15.298 2.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.412 -16.403 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.831 -16.913 2.033 1.00 0.00 H new ATOM 399 N GLY A 24 -1.532 -15.535 -5.085 1.00 0.00 N ATOM 400 CA GLY A 24 -0.468 -15.805 -6.034 1.00 0.00 C ATOM 401 C GLY A 24 0.469 -14.626 -6.206 1.00 0.00 C ATOM 402 O GLY A 24 1.671 -14.803 -6.405 1.00 0.00 O ATOM 0 H GLY A 24 -2.454 -15.403 -5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.102 -16.672 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.903 -16.063 -6.999 1.00 0.00 H new ATOM 406 N CYS A 25 -0.081 -13.419 -6.131 1.00 0.00 N ATOM 407 CA CYS A 25 0.712 -12.206 -6.282 1.00 0.00 C ATOM 408 C CYS A 25 1.401 -11.839 -4.970 1.00 0.00 C ATOM 409 O CYS A 25 2.121 -10.844 -4.892 1.00 0.00 O ATOM 410 CB CYS A 25 -0.172 -11.047 -6.747 1.00 0.00 C ATOM 411 SG CYS A 25 0.726 -9.737 -7.638 1.00 0.00 S ATOM 0 H CYS A 25 -1.074 -13.255 -5.966 1.00 0.00 H new ATOM 0 HA CYS A 25 1.478 -12.395 -7.034 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.956 -11.440 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.665 -10.609 -5.879 1.00 0.00 H new ATOM 416 N ARG A 26 1.174 -12.651 -3.943 1.00 0.00 N ATOM 417 CA ARG A 26 1.771 -12.412 -2.634 1.00 0.00 C ATOM 418 C ARG A 26 3.222 -12.884 -2.605 1.00 0.00 C ATOM 419 O ARG A 26 3.915 -12.731 -1.598 1.00 0.00 O ATOM 420 CB ARG A 26 0.969 -13.127 -1.546 1.00 0.00 C ATOM 421 CG ARG A 26 0.344 -12.183 -0.531 1.00 0.00 C ATOM 422 CD ARG A 26 0.991 -12.329 0.837 1.00 0.00 C ATOM 423 NE ARG A 26 2.034 -11.332 1.058 1.00 0.00 N ATOM 424 CZ ARG A 26 2.686 -11.193 2.207 1.00 0.00 C ATOM 425 NH1 ARG A 26 2.404 -11.983 3.234 1.00 0.00 N ATOM 426 NH2 ARG A 26 3.624 -10.261 2.331 1.00 0.00 N ATOM 0 H ARG A 26 0.581 -13.480 -3.992 1.00 0.00 H new ATOM 0 HA ARG A 26 1.752 -11.339 -2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.181 -13.716 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.623 -13.826 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.449 -11.154 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.724 -12.386 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.229 -12.234 1.610 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.418 -13.327 0.931 1.00 0.00 H new ATOM 0 HE ARG A 26 2.275 -10.708 0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.684 -12.700 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.907 -11.873 4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.844 -9.651 1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.124 -10.155 3.214 1.00 0.00 H new ATOM 440 N TYR A 27 3.675 -13.459 -3.713 1.00 0.00 N ATOM 441 CA TYR A 27 5.042 -13.956 -3.814 1.00 0.00 C ATOM 442 C TYR A 27 5.526 -13.929 -5.260 1.00 0.00 C ATOM 443 O TYR A 27 6.214 -14.844 -5.713 1.00 0.00 O ATOM 444 CB TYR A 27 5.131 -15.379 -3.260 1.00 0.00 C ATOM 445 CG TYR A 27 5.105 -15.444 -1.750 1.00 0.00 C ATOM 446 CD1 TYR A 27 6.271 -15.305 -1.008 1.00 0.00 C ATOM 447 CD2 TYR A 27 3.912 -15.643 -1.064 1.00 0.00 C ATOM 448 CE1 TYR A 27 6.252 -15.365 0.372 1.00 0.00 C ATOM 449 CE2 TYR A 27 3.883 -15.702 0.316 1.00 0.00 C ATOM 450 CZ TYR A 27 5.055 -15.563 1.029 1.00 0.00 C ATOM 451 OH TYR A 27 5.032 -15.622 2.404 1.00 0.00 O ATOM 0 H TYR A 27 3.115 -13.593 -4.555 1.00 0.00 H new ATOM 0 HA TYR A 27 5.684 -13.303 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.302 -15.966 -3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.050 -15.843 -3.619 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.209 -15.147 -1.519 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.992 -15.753 -1.619 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.168 -15.258 0.933 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.948 -15.856 0.833 1.00 0.00 H new ATOM 0 HH TYR A 27 4.112 -15.765 2.710 1.00 0.00 H new