USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot 50:sc= 0.461 USER MOD Set 1.2: A 17 CYS SG : rot -35:sc= -7.17! USER MOD Set 1.3: A 21 ASN : amide:sc= -0.645 K(o=-10,f=-14!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 1.12 USER MOD Set 1.5: A 31 CYS SG : rot -52:sc= -3.84 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -53:sc= 0.436 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -146:sc= -0.0954 (180deg=-0.3) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.243 -12.781 1.671 1.00 0.00 N ATOM 101 CA TYR A 11 -1.692 -12.414 0.333 1.00 0.00 C ATOM 102 C TYR A 11 -2.783 -11.349 0.398 1.00 0.00 C ATOM 103 O TYR A 11 -3.396 -11.135 1.443 1.00 0.00 O ATOM 104 CB TYR A 11 -2.211 -13.647 -0.409 1.00 0.00 C ATOM 105 CG TYR A 11 -3.291 -14.395 0.340 1.00 0.00 C ATOM 106 CD1 TYR A 11 -2.966 -15.338 1.308 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.635 -14.160 0.080 1.00 0.00 C ATOM 108 CE1 TYR A 11 -3.949 -16.025 1.994 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.624 -14.840 0.763 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.276 -15.772 1.719 1.00 0.00 C ATOM 111 OH TYR A 11 -6.259 -16.453 2.400 1.00 0.00 O ATOM 0 HA TYR A 11 -0.840 -12.003 -0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.600 -13.339 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.378 -14.323 -0.600 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.927 -15.537 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.911 -13.433 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.679 -16.756 2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.664 -14.643 0.550 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.139 -16.156 2.088 1.00 0.00 H new ATOM 121 N TRP A 12 -3.018 -10.685 -0.728 1.00 0.00 N ATOM 122 CA TRP A 12 -4.035 -9.642 -0.801 1.00 0.00 C ATOM 123 C TRP A 12 -4.928 -9.837 -2.022 1.00 0.00 C ATOM 124 O TRP A 12 -4.439 -10.011 -3.139 1.00 0.00 O ATOM 125 CB TRP A 12 -3.377 -8.262 -0.850 1.00 0.00 C ATOM 126 CG TRP A 12 -2.339 -8.137 -1.924 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.141 -8.789 -1.986 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.407 -7.308 -3.089 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.459 -8.414 -3.119 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.215 -7.507 -3.813 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.359 -6.417 -3.592 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.953 -6.848 -5.011 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.097 -5.763 -4.781 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.903 -5.982 -5.480 1.00 0.00 C ATOM 0 H TRP A 12 -2.519 -10.850 -1.602 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.654 -9.710 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.146 -7.506 -1.008 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.917 -8.052 0.116 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.782 -9.496 -1.252 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.461 -8.756 -3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.283 -6.243 -3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.033 -7.014 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.825 -5.071 -5.178 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.729 -5.457 -6.408 1.00 0.00 H new ATOM 145 N ASP A 13 -6.238 -9.807 -1.803 1.00 0.00 N ATOM 146 CA ASP A 13 -7.199 -9.979 -2.886 1.00 0.00 C ATOM 147 C ASP A 13 -7.428 -8.663 -3.623 1.00 0.00 C ATOM 148 O ASP A 13 -7.973 -7.711 -3.061 1.00 0.00 O ATOM 149 CB ASP A 13 -8.525 -10.510 -2.340 1.00 0.00 C ATOM 150 CG ASP A 13 -9.266 -9.478 -1.514 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.630 -8.846 -0.645 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.483 -9.302 -1.736 1.00 0.00 O ATOM 0 H ASP A 13 -6.659 -9.665 -0.885 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.790 -10.703 -3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.156 -10.827 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.336 -11.392 -1.729 1.00 0.00 H new ATOM 157 N CYS A 14 -7.009 -8.615 -4.883 1.00 0.00 N ATOM 158 CA CYS A 14 -7.167 -7.416 -5.697 1.00 0.00 C ATOM 159 C CYS A 14 -8.632 -6.997 -5.770 1.00 0.00 C ATOM 160 O CYS A 14 -9.529 -7.786 -5.473 1.00 0.00 O ATOM 161 CB CYS A 14 -6.622 -7.655 -7.106 1.00 0.00 C ATOM 162 SG CYS A 14 -6.787 -6.224 -8.221 1.00 0.00 S ATOM 0 H CYS A 14 -6.557 -9.393 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.601 -6.612 -5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.569 -7.927 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.142 -8.506 -7.545 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.325 -5.160 -7.633 1.00 0.00 H new ATOM 167 N SER A 15 -8.867 -5.752 -6.170 1.00 0.00 N ATOM 168 CA SER A 15 -10.223 -5.227 -6.280 1.00 0.00 C ATOM 169 C SER A 15 -10.587 -4.962 -7.738 1.00 0.00 C ATOM 170 O SER A 15 -11.750 -5.065 -8.128 1.00 0.00 O ATOM 171 CB SER A 15 -10.362 -3.939 -5.465 1.00 0.00 C ATOM 172 OG SER A 15 -11.711 -3.510 -5.415 1.00 0.00 O ATOM 0 H SER A 15 -8.136 -5.088 -6.423 1.00 0.00 H new ATOM 0 HA SER A 15 -10.909 -5.975 -5.883 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.992 -4.104 -4.453 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.745 -3.157 -5.907 1.00 0.00 H new ATOM 0 HG SER A 15 -11.773 -2.686 -4.887 1.00 0.00 H new ATOM 178 N VAL A 16 -9.582 -4.619 -8.538 1.00 0.00 N ATOM 179 CA VAL A 16 -9.794 -4.340 -9.954 1.00 0.00 C ATOM 180 C VAL A 16 -10.162 -5.609 -10.715 1.00 0.00 C ATOM 181 O VAL A 16 -11.255 -5.718 -11.270 1.00 0.00 O ATOM 182 CB VAL A 16 -8.542 -3.713 -10.596 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.753 -3.509 -12.088 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.195 -2.399 -9.913 1.00 0.00 C ATOM 0 H VAL A 16 -8.614 -4.528 -8.230 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.619 -3.630 -10.017 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.704 -4.397 -10.462 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.858 -3.065 -12.525 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.950 -4.470 -12.562 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.602 -2.845 -12.248 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.308 -1.970 -10.379 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.030 -1.705 -10.014 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.998 -2.579 -8.856 1.00 0.00 H new ATOM 194 N CYS A 17 -9.241 -6.566 -10.737 1.00 0.00 N ATOM 195 CA CYS A 17 -9.467 -7.829 -11.430 1.00 0.00 C ATOM 196 C CYS A 17 -9.773 -8.947 -10.438 1.00 0.00 C ATOM 197 O CYS A 17 -9.872 -10.116 -10.812 1.00 0.00 O ATOM 198 CB CYS A 17 -8.243 -8.199 -12.270 1.00 0.00 C ATOM 199 SG CYS A 17 -6.743 -8.534 -11.292 1.00 0.00 S ATOM 0 H CYS A 17 -8.331 -6.491 -10.283 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.328 -7.705 -12.087 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.478 -9.080 -12.867 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.035 -7.387 -12.967 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.717 -7.750 -10.255 1.00 0.00 H new ATOM 204 N THR A 18 -9.923 -8.580 -9.169 1.00 0.00 N ATOM 205 CA THR A 18 -10.218 -9.550 -8.122 1.00 0.00 C ATOM 206 C THR A 18 -9.288 -10.755 -8.212 1.00 0.00 C ATOM 207 O THR A 18 -9.673 -11.875 -7.877 1.00 0.00 O ATOM 208 CB THR A 18 -11.677 -10.036 -8.201 1.00 0.00 C ATOM 209 OG1 THR A 18 -12.023 -10.744 -7.005 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.883 -10.939 -9.408 1.00 0.00 C ATOM 0 H THR A 18 -9.845 -7.617 -8.842 1.00 0.00 H new ATOM 0 HA THR A 18 -10.063 -9.044 -7.169 1.00 0.00 H new ATOM 0 HB THR A 18 -12.322 -9.163 -8.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.363 -11.449 -6.840 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.921 -11.269 -9.442 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.647 -10.388 -10.319 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.228 -11.807 -9.329 1.00 0.00 H new ATOM 218 N PHE A 19 -8.061 -10.517 -8.664 1.00 0.00 N ATOM 219 CA PHE A 19 -7.075 -11.583 -8.798 1.00 0.00 C ATOM 220 C PHE A 19 -6.309 -11.782 -7.493 1.00 0.00 C ATOM 221 O PHE A 19 -5.955 -10.817 -6.815 1.00 0.00 O ATOM 222 CB PHE A 19 -6.099 -11.265 -9.932 1.00 0.00 C ATOM 223 CG PHE A 19 -5.112 -12.365 -10.200 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.545 -13.619 -10.601 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.752 -12.145 -10.051 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.639 -14.633 -10.847 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.842 -13.156 -10.297 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.285 -14.401 -10.696 1.00 0.00 C ATOM 0 H PHE A 19 -7.726 -9.595 -8.944 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.605 -12.506 -9.033 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.665 -11.066 -10.842 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.556 -10.352 -9.688 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.602 -13.806 -10.723 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.399 -11.173 -9.739 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.989 -15.607 -11.157 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.785 -12.972 -10.177 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.575 -15.192 -10.890 1.00 0.00 H new ATOM 238 N ARG A 20 -6.058 -13.041 -7.148 1.00 0.00 N ATOM 239 CA ARG A 20 -5.336 -13.367 -5.924 1.00 0.00 C ATOM 240 C ARG A 20 -3.829 -13.246 -6.133 1.00 0.00 C ATOM 241 O ARG A 20 -3.235 -14.008 -6.894 1.00 0.00 O ATOM 242 CB ARG A 20 -5.686 -14.784 -5.463 1.00 0.00 C ATOM 243 CG ARG A 20 -5.126 -15.134 -4.094 1.00 0.00 C ATOM 244 CD ARG A 20 -4.840 -16.623 -3.974 1.00 0.00 C ATOM 245 NE ARG A 20 -6.059 -17.422 -4.054 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.102 -18.650 -4.561 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.998 -19.215 -5.030 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.250 -19.314 -4.600 1.00 0.00 N ATOM 0 H ARG A 20 -6.344 -13.851 -7.698 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.637 -12.657 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.770 -14.893 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.309 -15.499 -6.194 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.209 -14.571 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.835 -14.835 -3.322 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.155 -16.926 -4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.338 -16.821 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.926 -17.016 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.114 -18.707 -5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.033 -20.157 -5.419 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.101 -18.882 -4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.281 -20.256 -4.989 1.00 0.00 H new ATOM 262 N ASN A 21 -3.218 -12.283 -5.451 1.00 0.00 N ATOM 263 CA ASN A 21 -1.781 -12.061 -5.563 1.00 0.00 C ATOM 264 C ASN A 21 -1.070 -12.441 -4.268 1.00 0.00 C ATOM 265 O ASN A 21 -1.705 -12.848 -3.296 1.00 0.00 O ATOM 266 CB ASN A 21 -1.495 -10.597 -5.904 1.00 0.00 C ATOM 267 CG ASN A 21 -2.093 -10.186 -7.236 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.374 -9.969 -8.212 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.416 -10.077 -7.282 1.00 0.00 N ATOM 0 H ASN A 21 -3.695 -11.644 -4.815 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.402 -12.695 -6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.895 -9.958 -5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.417 -10.436 -5.928 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.875 -9.804 -8.151 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.973 -10.267 -6.449 1.00 0.00 H new ATOM 276 N SER A 22 0.252 -12.305 -4.264 1.00 0.00 N ATOM 277 CA SER A 22 1.051 -12.637 -3.090 1.00 0.00 C ATOM 278 C SER A 22 1.494 -11.374 -2.359 1.00 0.00 C ATOM 279 O SER A 22 1.551 -10.293 -2.944 1.00 0.00 O ATOM 280 CB SER A 22 2.275 -13.461 -3.496 1.00 0.00 C ATOM 281 OG SER A 22 1.899 -14.587 -4.269 1.00 0.00 O ATOM 0 H SER A 22 0.793 -11.967 -5.060 1.00 0.00 H new ATOM 0 HA SER A 22 0.432 -13.228 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.964 -12.838 -4.067 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.808 -13.790 -2.604 1.00 0.00 H new ATOM 0 HG SER A 22 2.699 -15.096 -4.517 1.00 0.00 H new ATOM 287 N ALA A 23 1.806 -11.519 -1.075 1.00 0.00 N ATOM 288 CA ALA A 23 2.246 -10.391 -0.263 1.00 0.00 C ATOM 289 C ALA A 23 3.531 -9.785 -0.816 1.00 0.00 C ATOM 290 O ALA A 23 3.670 -8.564 -0.889 1.00 0.00 O ATOM 291 CB ALA A 23 2.444 -10.826 1.181 1.00 0.00 C ATOM 0 H ALA A 23 1.762 -12.407 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 23 1.470 -9.626 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.773 -9.974 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.503 -11.205 1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.199 -11.611 1.224 1.00 0.00 H new ATOM 297 N GLU A 24 4.467 -10.645 -1.204 1.00 0.00 N ATOM 298 CA GLU A 24 5.742 -10.192 -1.749 1.00 0.00 C ATOM 299 C GLU A 24 5.524 -9.214 -2.900 1.00 0.00 C ATOM 300 O GLU A 24 6.143 -8.151 -2.950 1.00 0.00 O ATOM 301 CB GLU A 24 6.570 -11.386 -2.229 1.00 0.00 C ATOM 302 CG GLU A 24 7.800 -10.991 -3.029 1.00 0.00 C ATOM 303 CD GLU A 24 8.784 -10.169 -2.219 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.591 -10.769 -1.480 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.745 -8.926 -2.325 1.00 0.00 O ATOM 0 H GLU A 24 4.367 -11.659 -1.151 1.00 0.00 H new ATOM 0 HA GLU A 24 6.285 -9.678 -0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.882 -11.972 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.940 -12.031 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.297 -11.891 -3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.491 -10.421 -3.905 1.00 0.00 H new ATOM 312 N ALA A 25 4.641 -9.581 -3.822 1.00 0.00 N ATOM 313 CA ALA A 25 4.340 -8.737 -4.971 1.00 0.00 C ATOM 314 C ALA A 25 3.869 -7.356 -4.529 1.00 0.00 C ATOM 315 O ALA A 25 2.891 -7.229 -3.792 1.00 0.00 O ATOM 316 CB ALA A 25 3.291 -9.398 -5.852 1.00 0.00 C ATOM 0 H ALA A 25 4.121 -10.458 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 25 5.256 -8.612 -5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.076 -8.756 -6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.666 -10.359 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.378 -9.554 -5.277 1.00 0.00 H new ATOM 322 N PHE A 26 4.571 -6.323 -4.983 1.00 0.00 N ATOM 323 CA PHE A 26 4.225 -4.950 -4.633 1.00 0.00 C ATOM 324 C PHE A 26 2.905 -4.540 -5.280 1.00 0.00 C ATOM 325 O PHE A 26 2.068 -3.890 -4.653 1.00 0.00 O ATOM 326 CB PHE A 26 5.337 -3.994 -5.068 1.00 0.00 C ATOM 327 CG PHE A 26 6.718 -4.556 -4.880 1.00 0.00 C ATOM 328 CD1 PHE A 26 7.265 -4.676 -3.613 1.00 0.00 C ATOM 329 CD2 PHE A 26 7.467 -4.965 -5.972 1.00 0.00 C ATOM 330 CE1 PHE A 26 8.535 -5.192 -3.439 1.00 0.00 C ATOM 331 CE2 PHE A 26 8.738 -5.483 -5.803 1.00 0.00 C ATOM 332 CZ PHE A 26 9.272 -5.598 -4.535 1.00 0.00 C ATOM 0 H PHE A 26 5.383 -6.410 -5.594 1.00 0.00 H new ATOM 0 HA PHE A 26 4.112 -4.896 -3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.197 -3.740 -6.119 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.250 -3.067 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.693 -4.363 -2.752 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.053 -4.878 -6.966 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.952 -5.278 -2.446 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.312 -5.797 -6.662 1.00 0.00 H new ATOM 0 HZ PHE A 26 10.263 -6.004 -4.400 1.00 0.00 H new ATOM 342 N LYS A 27 2.726 -4.923 -6.539 1.00 0.00 N ATOM 343 CA LYS A 27 1.509 -4.597 -7.274 1.00 0.00 C ATOM 344 C LYS A 27 0.873 -5.855 -7.858 1.00 0.00 C ATOM 345 O LYS A 27 1.460 -6.937 -7.816 1.00 0.00 O ATOM 346 CB LYS A 27 1.816 -3.601 -8.394 1.00 0.00 C ATOM 347 CG LYS A 27 2.750 -4.151 -9.458 1.00 0.00 C ATOM 348 CD LYS A 27 4.207 -3.914 -9.098 1.00 0.00 C ATOM 349 CE LYS A 27 4.600 -2.458 -9.294 1.00 0.00 C ATOM 350 NZ LYS A 27 6.070 -2.299 -9.474 1.00 0.00 N ATOM 0 H LYS A 27 3.409 -5.460 -7.073 1.00 0.00 H new ATOM 0 HA LYS A 27 0.804 -4.144 -6.577 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.881 -3.297 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.260 -2.705 -7.960 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.574 -5.220 -9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.530 -3.680 -10.416 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.378 -4.202 -8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.843 -4.550 -9.714 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.082 -2.056 -10.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.275 -1.875 -8.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.297 -1.292 -9.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.564 -2.659 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.377 -2.834 -10.311 1.00 0.00 H new ATOM 364 N CYS A 28 -0.330 -5.705 -8.403 1.00 0.00 N ATOM 365 CA CYS A 28 -1.045 -6.828 -8.997 1.00 0.00 C ATOM 366 C CYS A 28 -0.272 -7.401 -10.181 1.00 0.00 C ATOM 367 O CYS A 28 0.595 -6.737 -10.748 1.00 0.00 O ATOM 368 CB CYS A 28 -2.440 -6.389 -9.448 1.00 0.00 C ATOM 369 SG CYS A 28 -3.660 -7.741 -9.513 1.00 0.00 S ATOM 0 H CYS A 28 -0.830 -4.817 -8.445 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.143 -7.606 -8.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.804 -5.618 -8.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.365 -5.934 -10.436 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.806 -7.312 -9.075 1.00 0.00 H new ATOM 374 N MET A 29 -0.594 -8.637 -10.549 1.00 0.00 N ATOM 375 CA MET A 29 0.069 -9.298 -11.667 1.00 0.00 C ATOM 376 C MET A 29 -0.873 -9.425 -12.860 1.00 0.00 C ATOM 377 O MET A 29 -0.434 -9.442 -14.009 1.00 0.00 O ATOM 378 CB MET A 29 0.566 -10.682 -11.246 1.00 0.00 C ATOM 379 CG MET A 29 1.954 -10.667 -10.626 1.00 0.00 C ATOM 380 SD MET A 29 1.916 -10.406 -8.843 1.00 0.00 S ATOM 381 CE MET A 29 1.989 -12.096 -8.252 1.00 0.00 C ATOM 0 H MET A 29 -1.309 -9.201 -10.090 1.00 0.00 H new ATOM 0 HA MET A 29 0.922 -8.688 -11.964 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.137 -11.110 -10.532 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.573 -11.337 -12.117 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.453 -11.612 -10.840 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.547 -9.880 -11.092 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.974 -12.101 -7.162 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.130 -12.651 -8.630 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.908 -12.565 -8.604 1.00 0.00 H new ATOM 391 N MET A 30 -2.169 -9.513 -12.578 1.00 0.00 N ATOM 392 CA MET A 30 -3.172 -9.637 -13.629 1.00 0.00 C ATOM 393 C MET A 30 -3.456 -8.284 -14.272 1.00 0.00 C ATOM 394 O MET A 30 -3.147 -8.065 -15.444 1.00 0.00 O ATOM 395 CB MET A 30 -4.465 -10.227 -13.062 1.00 0.00 C ATOM 396 CG MET A 30 -5.710 -9.814 -13.831 1.00 0.00 C ATOM 397 SD MET A 30 -5.695 -10.393 -15.539 1.00 0.00 S ATOM 398 CE MET A 30 -6.169 -8.899 -16.407 1.00 0.00 C ATOM 0 H MET A 30 -2.549 -9.501 -11.631 1.00 0.00 H new ATOM 0 HA MET A 30 -2.780 -10.307 -14.394 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.390 -11.314 -13.065 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.571 -9.917 -12.022 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.592 -10.208 -13.326 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.795 -8.727 -13.820 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.768 -9.160 -17.280 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.753 -8.262 -15.743 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.274 -8.365 -16.727 1.00 0.00 H new ATOM 408 N CYS A 31 -4.045 -7.378 -13.499 1.00 0.00 N ATOM 409 CA CYS A 31 -4.372 -6.046 -13.993 1.00 0.00 C ATOM 410 C CYS A 31 -3.204 -5.086 -13.781 1.00 0.00 C ATOM 411 O CYS A 31 -3.085 -4.075 -14.473 1.00 0.00 O ATOM 412 CB CYS A 31 -5.621 -5.510 -13.291 1.00 0.00 C ATOM 413 SG CYS A 31 -5.343 -5.005 -11.563 1.00 0.00 S ATOM 0 H CYS A 31 -4.306 -7.542 -12.527 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.569 -6.121 -15.062 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.001 -4.656 -13.851 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.395 -6.277 -13.314 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.770 -5.975 -10.914 1.00 0.00 H new ATOM 418 N ASP A 32 -2.346 -5.411 -12.821 1.00 0.00 N ATOM 419 CA ASP A 32 -1.187 -4.579 -12.517 1.00 0.00 C ATOM 420 C ASP A 32 -1.619 -3.242 -11.922 1.00 0.00 C ATOM 421 O ASP A 32 -1.131 -2.186 -12.323 1.00 0.00 O ATOM 422 CB ASP A 32 -0.357 -4.344 -13.780 1.00 0.00 C ATOM 423 CG ASP A 32 -0.005 -5.637 -14.490 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.604 -6.519 -13.850 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.340 -5.766 -15.686 1.00 0.00 O ATOM 0 H ASP A 32 -2.431 -6.245 -12.239 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.577 -5.103 -11.782 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.912 -3.698 -14.461 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.560 -3.817 -13.516 1.00 0.00 H new ATOM 430 N VAL A 33 -2.537 -3.297 -10.962 1.00 0.00 N ATOM 431 CA VAL A 33 -3.034 -2.091 -10.310 1.00 0.00 C ATOM 432 C VAL A 33 -2.287 -1.822 -9.009 1.00 0.00 C ATOM 433 O VAL A 33 -2.076 -2.728 -8.203 1.00 0.00 O ATOM 434 CB VAL A 33 -4.542 -2.195 -10.013 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.801 -3.223 -8.921 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.102 -0.836 -9.621 1.00 0.00 C ATOM 0 H VAL A 33 -2.951 -4.163 -10.619 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.864 -1.264 -11.000 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.052 -2.525 -10.918 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.871 -3.283 -8.724 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.436 -4.198 -9.245 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.281 -2.925 -8.010 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.168 -0.928 -9.415 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.590 -0.475 -8.729 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.950 -0.130 -10.438 1.00 0.00 H new ATOM 446 N ARG A 34 -1.890 -0.569 -8.809 1.00 0.00 N ATOM 447 CA ARG A 34 -1.166 -0.180 -7.605 1.00 0.00 C ATOM 448 C ARG A 34 -1.981 -0.496 -6.355 1.00 0.00 C ATOM 449 O ARG A 34 -3.194 -0.286 -6.321 1.00 0.00 O ATOM 450 CB ARG A 34 -0.832 1.312 -7.645 1.00 0.00 C ATOM 451 CG ARG A 34 0.437 1.673 -6.890 1.00 0.00 C ATOM 452 CD ARG A 34 1.036 2.976 -7.396 1.00 0.00 C ATOM 453 NE ARG A 34 1.907 2.766 -8.550 1.00 0.00 N ATOM 454 CZ ARG A 34 1.498 2.874 -9.809 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.237 3.188 -10.075 1.00 0.00 N ATOM 456 NH2 ARG A 34 2.350 2.668 -10.805 1.00 0.00 N ATOM 0 H ARG A 34 -2.058 0.194 -9.465 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.239 -0.752 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.728 1.625 -8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.667 1.874 -7.225 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.216 1.762 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.166 0.870 -6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.234 3.663 -7.667 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.603 3.449 -6.595 1.00 0.00 H new ATOM 0 HE ARG A 34 2.883 2.523 -8.379 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.421 3.347 -9.312 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.075 3.270 -11.043 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.320 2.426 -10.604 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.035 2.751 -11.771 1.00 0.00 H new