USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 12 SER OG : rot 180:sc= -1.5! USER MOD Set 1.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 10 THR OG1 : rot 180:sc= 1.1 USER MOD Set 2.2: A 11 CYS SG : rot 73:sc= -2.33! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= 0.0704 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= -3.54! USER MOD Single : A 22 GLN : amide:sc= -0.998 K(o=-1,f=-1.5!) USER MOD Single : A 24 LYS NZ :NH3+ 158:sc= -0.0232 (180deg=-0.241) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.442 3.732 -10.214 1.00 0.00 N ATOM 2 CA MET A 1 -15.919 2.753 -11.208 1.00 0.00 C ATOM 3 C MET A 1 -15.429 1.497 -10.480 1.00 0.00 C ATOM 4 O MET A 1 -15.126 1.541 -9.304 1.00 0.00 O ATOM 5 CB MET A 1 -14.758 3.384 -11.980 1.00 0.00 C ATOM 6 CG MET A 1 -15.295 4.066 -13.240 1.00 0.00 C ATOM 7 SD MET A 1 -14.150 3.787 -14.613 1.00 0.00 S ATOM 8 CE MET A 1 -13.893 5.523 -15.049 1.00 0.00 C ATOM 0 H1 MET A 1 -16.095 4.684 -10.448 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.482 3.727 -10.236 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.115 3.469 -9.262 1.00 0.00 H new ATOM 0 HA MET A 1 -16.713 2.481 -11.904 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.242 4.110 -11.352 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.029 2.620 -12.250 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.280 3.671 -13.488 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.415 5.135 -13.064 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.204 5.588 -15.891 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.846 5.974 -15.324 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.473 6.054 -14.195 1.00 0.00 H new ATOM 20 N PRO A 2 -15.373 0.410 -11.208 1.00 0.00 N ATOM 21 CA PRO A 2 -14.929 -0.889 -10.671 1.00 0.00 C ATOM 22 C PRO A 2 -13.406 -0.935 -10.580 1.00 0.00 C ATOM 23 O PRO A 2 -12.841 -1.537 -9.689 1.00 0.00 O ATOM 24 CB PRO A 2 -15.433 -1.893 -11.708 1.00 0.00 C ATOM 25 CG PRO A 2 -15.620 -1.105 -13.026 1.00 0.00 C ATOM 26 CD PRO A 2 -15.747 0.378 -12.637 1.00 0.00 C ATOM 0 HA PRO A 2 -15.304 -1.088 -9.667 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.719 -2.706 -11.840 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.373 -2.343 -11.388 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.772 -1.259 -13.693 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.509 -1.444 -13.557 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.086 1.005 -13.236 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.762 0.745 -12.792 1.00 0.00 H new ATOM 34 N LEU A 3 -12.741 -0.303 -11.499 1.00 0.00 N ATOM 35 CA LEU A 3 -11.254 -0.304 -11.480 1.00 0.00 C ATOM 36 C LEU A 3 -10.773 0.359 -10.194 1.00 0.00 C ATOM 37 O LEU A 3 -9.795 -0.049 -9.601 1.00 0.00 O ATOM 38 CB LEU A 3 -10.733 0.472 -12.687 1.00 0.00 C ATOM 39 CG LEU A 3 -10.549 -0.486 -13.863 1.00 0.00 C ATOM 40 CD1 LEU A 3 -11.239 0.084 -15.102 1.00 0.00 C ATOM 41 CD2 LEU A 3 -9.056 -0.660 -14.148 1.00 0.00 C ATOM 0 H LEU A 3 -13.164 0.218 -12.268 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.882 -1.328 -11.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.433 1.264 -12.954 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.786 0.953 -12.443 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.989 -1.452 -13.615 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.107 -0.601 -15.940 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.303 0.210 -14.901 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.800 1.050 -15.351 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.923 -1.343 -14.987 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.618 0.307 -14.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.562 -1.068 -13.266 1.00 0.00 H new ATOM 53 N VAL A 4 -11.461 1.374 -9.751 1.00 0.00 N ATOM 54 CA VAL A 4 -11.052 2.057 -8.496 1.00 0.00 C ATOM 55 C VAL A 4 -11.147 1.059 -7.343 1.00 0.00 C ATOM 56 O VAL A 4 -10.358 1.080 -6.415 1.00 0.00 O ATOM 57 CB VAL A 4 -11.988 3.238 -8.235 1.00 0.00 C ATOM 58 CG1 VAL A 4 -11.313 4.224 -7.283 1.00 0.00 C ATOM 59 CG2 VAL A 4 -12.299 3.938 -9.561 1.00 0.00 C ATOM 0 H VAL A 4 -12.289 1.759 -10.205 1.00 0.00 H new ATOM 0 HA VAL A 4 -10.029 2.424 -8.583 1.00 0.00 H new ATOM 0 HB VAL A 4 -12.914 2.879 -7.785 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -11.980 5.065 -7.097 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -11.088 3.724 -6.341 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.388 4.587 -7.731 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -12.966 4.781 -9.380 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -11.373 4.298 -10.008 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -12.780 3.234 -10.240 1.00 0.00 H new ATOM 69 N ASP A 5 -12.105 0.172 -7.403 1.00 0.00 N ATOM 70 CA ASP A 5 -12.249 -0.838 -6.318 1.00 0.00 C ATOM 71 C ASP A 5 -10.897 -1.507 -6.083 1.00 0.00 C ATOM 72 O ASP A 5 -10.436 -1.625 -4.967 1.00 0.00 O ATOM 73 CB ASP A 5 -13.279 -1.892 -6.729 1.00 0.00 C ATOM 74 CG ASP A 5 -14.681 -1.282 -6.693 1.00 0.00 C ATOM 75 OD1 ASP A 5 -15.065 -0.669 -7.676 1.00 0.00 O ATOM 76 OD2 ASP A 5 -15.349 -1.438 -5.683 1.00 0.00 O ATOM 0 H ASP A 5 -12.791 0.104 -8.155 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.585 -0.351 -5.403 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.057 -2.260 -7.731 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.227 -2.748 -6.056 1.00 0.00 H new ATOM 81 N PHE A 6 -10.253 -1.941 -7.134 1.00 0.00 N ATOM 82 CA PHE A 6 -8.926 -2.596 -6.981 1.00 0.00 C ATOM 83 C PHE A 6 -7.880 -1.538 -6.627 1.00 0.00 C ATOM 84 O PHE A 6 -6.957 -1.790 -5.869 1.00 0.00 O ATOM 85 CB PHE A 6 -8.538 -3.269 -8.299 1.00 0.00 C ATOM 86 CG PHE A 6 -8.467 -4.764 -8.103 1.00 0.00 C ATOM 87 CD1 PHE A 6 -7.376 -5.331 -7.432 1.00 0.00 C ATOM 88 CD2 PHE A 6 -9.489 -5.583 -8.594 1.00 0.00 C ATOM 89 CE1 PHE A 6 -7.310 -6.718 -7.251 1.00 0.00 C ATOM 90 CE2 PHE A 6 -9.423 -6.970 -8.413 1.00 0.00 C ATOM 91 CZ PHE A 6 -8.334 -7.537 -7.742 1.00 0.00 C ATOM 0 H PHE A 6 -10.592 -1.869 -8.093 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.975 -3.344 -6.189 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.269 -3.028 -9.071 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.575 -2.891 -8.642 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.586 -4.699 -7.054 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.329 -5.146 -9.113 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.470 -7.156 -6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.213 -7.602 -8.791 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.283 -8.607 -7.603 1.00 0.00 H new ATOM 101 N PHE A 7 -8.027 -0.358 -7.182 1.00 0.00 N ATOM 102 CA PHE A 7 -7.062 0.749 -6.914 1.00 0.00 C ATOM 103 C PHE A 7 -6.591 0.693 -5.463 1.00 0.00 C ATOM 104 O PHE A 7 -5.472 1.037 -5.156 1.00 0.00 O ATOM 105 CB PHE A 7 -7.750 2.094 -7.175 1.00 0.00 C ATOM 106 CG PHE A 7 -6.733 3.216 -7.195 1.00 0.00 C ATOM 107 CD1 PHE A 7 -5.360 2.942 -7.099 1.00 0.00 C ATOM 108 CD2 PHE A 7 -7.170 4.542 -7.313 1.00 0.00 C ATOM 109 CE1 PHE A 7 -4.433 3.991 -7.120 1.00 0.00 C ATOM 110 CE2 PHE A 7 -6.242 5.590 -7.334 1.00 0.00 C ATOM 111 CZ PHE A 7 -4.873 5.314 -7.238 1.00 0.00 C ATOM 0 H PHE A 7 -8.787 -0.115 -7.818 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.200 0.640 -7.572 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.280 2.059 -8.127 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.495 2.284 -6.402 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.018 1.921 -7.009 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.226 4.756 -7.388 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.377 3.779 -7.045 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.582 6.611 -7.424 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.157 6.122 -7.255 1.00 0.00 H new ATOM 121 N CYS A 8 -7.440 0.269 -4.569 1.00 0.00 N ATOM 122 CA CYS A 8 -7.036 0.194 -3.134 1.00 0.00 C ATOM 123 C CYS A 8 -7.530 -1.121 -2.519 1.00 0.00 C ATOM 124 O CYS A 8 -7.229 -1.428 -1.383 1.00 0.00 O ATOM 125 CB CYS A 8 -7.647 1.371 -2.372 1.00 0.00 C ATOM 126 SG CYS A 8 -6.431 2.036 -1.208 1.00 0.00 S ATOM 0 H CYS A 8 -8.395 -0.029 -4.768 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.949 0.235 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.959 2.147 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.539 1.047 -1.836 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.951 3.038 -0.562 1.00 0.00 H new ATOM 132 N GLU A 9 -8.276 -1.909 -3.252 1.00 0.00 N ATOM 133 CA GLU A 9 -8.753 -3.193 -2.683 1.00 0.00 C ATOM 134 C GLU A 9 -7.546 -3.924 -2.115 1.00 0.00 C ATOM 135 O GLU A 9 -7.566 -4.419 -1.005 1.00 0.00 O ATOM 136 CB GLU A 9 -9.393 -4.035 -3.785 1.00 0.00 C ATOM 137 CG GLU A 9 -9.759 -5.406 -3.228 1.00 0.00 C ATOM 138 CD GLU A 9 -11.210 -5.392 -2.741 1.00 0.00 C ATOM 139 OE1 GLU A 9 -11.628 -4.373 -2.216 1.00 0.00 O ATOM 140 OE2 GLU A 9 -11.877 -6.401 -2.901 1.00 0.00 O ATOM 0 H GLU A 9 -8.570 -1.716 -4.210 1.00 0.00 H new ATOM 0 HA GLU A 9 -9.494 -3.016 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.284 -3.536 -4.168 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.703 -4.143 -4.622 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.630 -6.168 -3.997 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.092 -5.666 -2.406 1.00 0.00 H new ATOM 147 N THR A 10 -6.479 -3.967 -2.862 1.00 0.00 N ATOM 148 CA THR A 10 -5.253 -4.634 -2.357 1.00 0.00 C ATOM 149 C THR A 10 -4.354 -3.568 -1.751 1.00 0.00 C ATOM 150 O THR A 10 -3.966 -3.637 -0.602 1.00 0.00 O ATOM 151 CB THR A 10 -4.521 -5.367 -3.494 1.00 0.00 C ATOM 152 OG1 THR A 10 -3.125 -5.136 -3.381 1.00 0.00 O ATOM 153 CG2 THR A 10 -5.009 -4.880 -4.862 1.00 0.00 C ATOM 0 H THR A 10 -6.405 -3.569 -3.798 1.00 0.00 H new ATOM 0 HA THR A 10 -5.519 -5.378 -1.606 1.00 0.00 H new ATOM 0 HB THR A 10 -4.732 -6.433 -3.411 1.00 0.00 H new ATOM 0 HG1 THR A 10 -2.657 -5.603 -4.104 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.476 -5.413 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.078 -5.069 -4.955 1.00 0.00 H new ATOM 0 HG23 THR A 10 -4.820 -3.811 -4.956 1.00 0.00 H new ATOM 161 N CYS A 11 -4.047 -2.570 -2.518 1.00 0.00 N ATOM 162 CA CYS A 11 -3.195 -1.457 -2.020 1.00 0.00 C ATOM 163 C CYS A 11 -3.480 -0.210 -2.861 1.00 0.00 C ATOM 164 O CYS A 11 -4.115 -0.290 -3.890 1.00 0.00 O ATOM 165 CB CYS A 11 -1.717 -1.816 -2.141 1.00 0.00 C ATOM 166 SG CYS A 11 -1.421 -3.517 -1.590 1.00 0.00 S ATOM 0 H CYS A 11 -4.354 -2.473 -3.486 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.424 -1.273 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.394 -1.703 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.120 -1.126 -1.544 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.880 -4.347 -2.479 1.00 0.00 H new ATOM 172 N SER A 12 -3.027 0.942 -2.433 1.00 0.00 N ATOM 173 CA SER A 12 -3.300 2.187 -3.218 1.00 0.00 C ATOM 174 C SER A 12 -2.027 2.687 -3.911 1.00 0.00 C ATOM 175 O SER A 12 -2.043 3.691 -4.594 1.00 0.00 O ATOM 176 CB SER A 12 -3.826 3.273 -2.274 1.00 0.00 C ATOM 177 OG SER A 12 -2.845 4.294 -2.126 1.00 0.00 O ATOM 0 H SER A 12 -2.484 1.075 -1.580 1.00 0.00 H new ATOM 0 HA SER A 12 -4.043 1.961 -3.983 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.749 3.697 -2.669 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.064 2.840 -1.302 1.00 0.00 H new ATOM 0 HG SER A 12 -3.184 4.988 -1.523 1.00 0.00 H new ATOM 183 N LYS A 13 -0.929 2.012 -3.741 1.00 0.00 N ATOM 184 CA LYS A 13 0.328 2.470 -4.392 1.00 0.00 C ATOM 185 C LYS A 13 1.137 1.265 -4.874 1.00 0.00 C ATOM 186 O LYS A 13 2.153 0.929 -4.296 1.00 0.00 O ATOM 187 CB LYS A 13 1.159 3.267 -3.384 1.00 0.00 C ATOM 188 CG LYS A 13 1.586 2.359 -2.231 1.00 0.00 C ATOM 189 CD LYS A 13 0.900 2.816 -0.945 1.00 0.00 C ATOM 190 CE LYS A 13 -0.588 2.483 -1.030 1.00 0.00 C ATOM 191 NZ LYS A 13 -1.213 2.646 0.313 1.00 0.00 N ATOM 0 H LYS A 13 -0.846 1.164 -3.181 1.00 0.00 H new ATOM 0 HA LYS A 13 0.079 3.099 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.038 3.686 -3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.577 4.106 -3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.320 1.325 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.669 2.391 -2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.348 2.321 -0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.039 3.888 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.077 3.137 -1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.723 1.461 -1.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.226 2.419 0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.753 2.004 0.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.096 3.629 0.633 1.00 0.00 H new ATOM 243 N LEU A 16 4.515 2.580 -6.052 1.00 0.00 N ATOM 244 CA LEU A 16 5.469 3.045 -5.008 1.00 0.00 C ATOM 245 C LEU A 16 6.305 1.872 -4.514 1.00 0.00 C ATOM 246 O LEU A 16 7.219 2.036 -3.730 1.00 0.00 O ATOM 247 CB LEU A 16 4.692 3.619 -3.826 1.00 0.00 C ATOM 248 CG LEU A 16 4.327 5.081 -4.094 1.00 0.00 C ATOM 249 CD1 LEU A 16 3.836 5.234 -5.534 1.00 0.00 C ATOM 250 CD2 LEU A 16 3.218 5.510 -3.128 1.00 0.00 C ATOM 0 HA LEU A 16 6.118 3.808 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.787 3.035 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.291 3.546 -2.918 1.00 0.00 H new ATOM 0 HG LEU A 16 5.206 5.708 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.577 6.276 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.624 4.927 -6.222 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.957 4.608 -5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.955 6.551 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.341 4.881 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.568 5.404 -2.101 1.00 0.00 H new ATOM 262 N VAL A 17 6.002 0.687 -4.959 1.00 0.00 N ATOM 263 CA VAL A 17 6.788 -0.488 -4.499 1.00 0.00 C ATOM 264 C VAL A 17 8.278 -0.214 -4.699 1.00 0.00 C ATOM 265 O VAL A 17 9.125 -0.854 -4.109 1.00 0.00 O ATOM 266 CB VAL A 17 6.381 -1.726 -5.301 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.545 -1.442 -6.795 1.00 0.00 C ATOM 268 CG2 VAL A 17 7.279 -2.902 -4.907 1.00 0.00 C ATOM 0 H VAL A 17 5.250 0.482 -5.617 1.00 0.00 H new ATOM 0 HA VAL A 17 6.590 -0.664 -3.442 1.00 0.00 H new ATOM 0 HB VAL A 17 5.340 -1.972 -5.089 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.255 -2.324 -7.367 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.911 -0.602 -7.077 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.586 -1.198 -7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.992 -3.786 -5.477 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.318 -2.654 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.167 -3.104 -3.842 1.00 0.00 H new ATOM 278 N GLY A 18 8.601 0.729 -5.537 1.00 0.00 N ATOM 279 CA GLY A 18 10.032 1.049 -5.793 1.00 0.00 C ATOM 280 C GLY A 18 10.736 1.437 -4.497 1.00 0.00 C ATOM 281 O GLY A 18 11.647 0.760 -4.064 1.00 0.00 O ATOM 0 H GLY A 18 7.932 1.295 -6.059 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.529 0.187 -6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.105 1.866 -6.511 1.00 0.00 H new ATOM 285 N TRP A 19 10.353 2.518 -3.861 1.00 0.00 N ATOM 286 CA TRP A 19 11.069 2.873 -2.609 1.00 0.00 C ATOM 287 C TRP A 19 10.616 1.968 -1.462 1.00 0.00 C ATOM 288 O TRP A 19 11.054 2.115 -0.339 1.00 0.00 O ATOM 289 CB TRP A 19 10.907 4.355 -2.233 1.00 0.00 C ATOM 290 CG TRP A 19 9.530 4.889 -2.452 1.00 0.00 C ATOM 291 CD1 TRP A 19 9.205 5.811 -3.386 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.312 4.614 -1.704 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.867 6.124 -3.257 1.00 0.00 N ATOM 294 CE2 TRP A 19 7.271 5.411 -2.238 1.00 0.00 C ATOM 295 CE3 TRP A 19 8.008 3.762 -0.630 1.00 0.00 C ATOM 296 CZ2 TRP A 19 5.981 5.369 -1.719 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.704 3.713 -0.112 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.694 4.516 -0.653 1.00 0.00 C ATOM 0 H TRP A 19 9.602 3.147 -4.146 1.00 0.00 H new ATOM 0 HA TRP A 19 12.132 2.713 -2.791 1.00 0.00 H new ATOM 0 HB2 TRP A 19 11.173 4.485 -1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.612 4.947 -2.816 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.882 6.233 -4.114 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.378 6.800 -3.844 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.781 3.142 -0.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.206 5.993 -2.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.479 3.050 0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.694 4.476 -0.246 1.00 0.00 H new ATOM 309 N TRP A 20 9.783 0.999 -1.739 1.00 0.00 N ATOM 310 CA TRP A 20 9.364 0.063 -0.663 1.00 0.00 C ATOM 311 C TRP A 20 10.546 -0.853 -0.365 1.00 0.00 C ATOM 312 O TRP A 20 10.789 -1.238 0.761 1.00 0.00 O ATOM 313 CB TRP A 20 8.196 -0.798 -1.140 1.00 0.00 C ATOM 314 CG TRP A 20 6.899 -0.201 -0.726 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.757 0.931 -0.030 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.560 -0.696 -0.980 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.409 1.174 0.159 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.630 0.191 -0.407 1.00 0.00 C ATOM 319 CE3 TRP A 20 5.078 -1.819 -1.647 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.255 -0.032 -0.494 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.698 -2.058 -1.743 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.786 -1.164 -1.165 1.00 0.00 C ATOM 0 H TRP A 20 9.379 0.819 -2.658 1.00 0.00 H new ATOM 0 HA TRP A 20 9.057 0.624 0.220 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.228 -0.894 -2.225 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.287 -1.803 -0.729 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.564 1.554 0.327 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.038 1.983 0.657 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.773 -2.514 -2.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.560 0.664 -0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.338 -2.933 -2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.725 -1.350 -1.238 1.00 0.00 H new ATOM 333 N ASP A 21 11.284 -1.202 -1.385 1.00 0.00 N ATOM 334 CA ASP A 21 12.461 -2.093 -1.190 1.00 0.00 C ATOM 335 C ASP A 21 13.302 -1.570 -0.021 1.00 0.00 C ATOM 336 O ASP A 21 13.658 -2.307 0.877 1.00 0.00 O ATOM 337 CB ASP A 21 13.293 -2.113 -2.480 1.00 0.00 C ATOM 338 CG ASP A 21 14.718 -2.587 -2.179 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.441 -1.850 -1.529 1.00 0.00 O ATOM 340 OD2 ASP A 21 15.060 -3.678 -2.604 1.00 0.00 O ATOM 0 H ASP A 21 11.120 -0.906 -2.347 1.00 0.00 H new ATOM 0 HA ASP A 21 12.132 -3.107 -0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.828 -2.774 -3.212 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.318 -1.117 -2.921 1.00 0.00 H new ATOM 345 N GLN A 22 13.621 -0.304 -0.022 1.00 0.00 N ATOM 346 CA GLN A 22 14.433 0.256 1.094 1.00 0.00 C ATOM 347 C GLN A 22 13.554 0.385 2.339 1.00 0.00 C ATOM 348 O GLN A 22 14.036 0.392 3.455 1.00 0.00 O ATOM 349 CB GLN A 22 14.967 1.635 0.700 1.00 0.00 C ATOM 350 CG GLN A 22 13.800 2.604 0.508 1.00 0.00 C ATOM 351 CD GLN A 22 14.343 4.016 0.292 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.536 4.237 0.356 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.513 4.989 0.036 1.00 0.00 N ATOM 0 H GLN A 22 13.355 0.364 -0.745 1.00 0.00 H new ATOM 0 HA GLN A 22 15.272 -0.407 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.640 2.009 1.472 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.547 1.562 -0.220 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.197 2.300 -0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.148 2.583 1.381 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.511 4.804 -0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.866 5.935 -0.110 1.00 0.00 H new ATOM 362 N PHE A 23 12.265 0.482 2.156 1.00 0.00 N ATOM 363 CA PHE A 23 11.350 0.602 3.325 1.00 0.00 C ATOM 364 C PHE A 23 11.284 -0.742 4.054 1.00 0.00 C ATOM 365 O PHE A 23 10.754 -0.842 5.142 1.00 0.00 O ATOM 366 CB PHE A 23 9.948 0.986 2.840 1.00 0.00 C ATOM 367 CG PHE A 23 8.940 0.685 3.926 1.00 0.00 C ATOM 368 CD1 PHE A 23 8.666 1.637 4.913 1.00 0.00 C ATOM 369 CD2 PHE A 23 8.295 -0.557 3.951 1.00 0.00 C ATOM 370 CE1 PHE A 23 7.745 1.348 5.926 1.00 0.00 C ATOM 371 CE2 PHE A 23 7.373 -0.846 4.962 1.00 0.00 C ATOM 372 CZ PHE A 23 7.098 0.105 5.950 1.00 0.00 C ATOM 0 H PHE A 23 11.806 0.483 1.245 1.00 0.00 H new ATOM 0 HA PHE A 23 11.723 1.370 4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.917 2.045 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.700 0.432 1.935 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.165 2.595 4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.509 -1.292 3.189 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.533 2.082 6.689 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.873 -1.803 4.980 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.387 -0.119 6.732 1.00 0.00 H new ATOM 382 N LYS A 24 11.804 -1.778 3.459 1.00 0.00 N ATOM 383 CA LYS A 24 11.756 -3.113 4.119 1.00 0.00 C ATOM 384 C LYS A 24 12.230 -2.997 5.568 1.00 0.00 C ATOM 385 O LYS A 24 11.936 -3.836 6.396 1.00 0.00 O ATOM 386 CB LYS A 24 12.646 -4.099 3.356 1.00 0.00 C ATOM 387 CG LYS A 24 14.070 -3.547 3.272 1.00 0.00 C ATOM 388 CD LYS A 24 14.888 -4.057 4.460 1.00 0.00 C ATOM 389 CE LYS A 24 15.448 -5.443 4.138 1.00 0.00 C ATOM 390 NZ LYS A 24 16.595 -5.306 3.196 1.00 0.00 N ATOM 0 H LYS A 24 12.259 -1.759 2.546 1.00 0.00 H new ATOM 0 HA LYS A 24 10.729 -3.478 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.649 -5.066 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.249 -4.262 2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.536 -3.856 2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.049 -2.457 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.702 -3.366 4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.263 -4.104 5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.772 -5.938 5.053 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.672 -6.067 3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.200 -6.150 3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.237 -5.210 2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.150 -4.463 3.445 1.00 0.00 H new ATOM 404 N ARG A 25 12.954 -1.965 5.881 1.00 0.00 N ATOM 405 CA ARG A 25 13.441 -1.789 7.274 1.00 0.00 C ATOM 406 C ARG A 25 12.615 -0.705 7.967 1.00 0.00 C ATOM 407 O ARG A 25 11.653 -0.995 8.650 1.00 0.00 O ATOM 408 CB ARG A 25 14.917 -1.370 7.267 1.00 0.00 C ATOM 409 CG ARG A 25 15.320 -0.833 5.890 1.00 0.00 C ATOM 410 CD ARG A 25 16.717 -0.217 5.969 1.00 0.00 C ATOM 411 NE ARG A 25 16.601 1.241 6.253 1.00 0.00 N ATOM 412 CZ ARG A 25 16.345 2.077 5.284 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.292 2.432 4.461 1.00 0.00 N ATOM 414 NH2 ARG A 25 15.139 2.555 5.137 1.00 0.00 N ATOM 0 H ARG A 25 13.232 -1.231 5.229 1.00 0.00 H new ATOM 0 HA ARG A 25 13.338 -2.733 7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.087 -0.605 8.025 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.544 -2.223 7.528 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.308 -1.639 5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 25 14.600 -0.086 5.555 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.298 -0.706 6.751 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.249 -0.375 5.031 1.00 0.00 H new ATOM 0 HE ARG A 25 16.722 1.586 7.205 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.233 2.056 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.091 3.085 3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.398 2.275 5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 25 14.938 3.208 4.380 1.00 0.00 H new