USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 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 Single : A 1 MET CE :methyl -174:sc= -0.0103 (180deg=-0.0458) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.0538 (180deg=-0.0115) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot -0:sc= -1.53! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -107:sc= -1.09 (180deg=-3.95!) USER MOD Single : A 22 GLN : amide:sc= -0.627 K(o=-0.63,f=-1.4!) USER MOD Single : A 24 LYS NZ :NH3+ 138:sc= -0.281 (180deg=-1.51!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.037 -14.783 5.379 1.00 0.00 N ATOM 2 CA MET A 1 -8.143 -15.257 3.971 1.00 0.00 C ATOM 3 C MET A 1 -6.787 -15.098 3.274 1.00 0.00 C ATOM 4 O MET A 1 -5.981 -14.278 3.667 1.00 0.00 O ATOM 5 CB MET A 1 -9.202 -14.433 3.235 1.00 0.00 C ATOM 6 CG MET A 1 -10.476 -15.266 3.075 1.00 0.00 C ATOM 7 SD MET A 1 -11.893 -14.325 3.694 1.00 0.00 S ATOM 8 CE MET A 1 -11.983 -15.101 5.326 1.00 0.00 C ATOM 0 H1 MET A 1 -8.891 -14.245 5.629 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.945 -15.601 6.015 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.201 -14.172 5.478 1.00 0.00 H new ATOM 0 HA MET A 1 -8.432 -16.308 3.960 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.419 -13.520 3.790 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.828 -14.130 2.257 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.626 -15.523 2.026 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.381 -16.204 3.622 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.868 -14.741 5.852 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.044 -16.183 5.211 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.092 -14.846 5.900 1.00 0.00 H new ATOM 20 N PRO A 2 -6.578 -15.897 2.259 1.00 0.00 N ATOM 21 CA PRO A 2 -5.326 -15.886 1.478 1.00 0.00 C ATOM 22 C PRO A 2 -5.315 -14.718 0.491 1.00 0.00 C ATOM 23 O PRO A 2 -4.296 -14.101 0.253 1.00 0.00 O ATOM 24 CB PRO A 2 -5.361 -17.218 0.728 1.00 0.00 C ATOM 25 CG PRO A 2 -6.846 -17.648 0.667 1.00 0.00 C ATOM 26 CD PRO A 2 -7.570 -16.889 1.795 1.00 0.00 C ATOM 0 HA PRO A 2 -4.439 -15.768 2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.947 -17.110 -0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.760 -17.969 1.242 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.280 -17.406 -0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.943 -18.725 0.800 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.477 -16.405 1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.868 -17.561 2.600 1.00 0.00 H new ATOM 34 N LEU A 3 -6.441 -14.413 -0.086 1.00 0.00 N ATOM 35 CA LEU A 3 -6.501 -13.290 -1.062 1.00 0.00 C ATOM 36 C LEU A 3 -6.133 -11.987 -0.354 1.00 0.00 C ATOM 37 O LEU A 3 -5.459 -11.139 -0.902 1.00 0.00 O ATOM 38 CB LEU A 3 -7.917 -13.186 -1.628 1.00 0.00 C ATOM 39 CG LEU A 3 -7.972 -13.882 -2.990 1.00 0.00 C ATOM 40 CD1 LEU A 3 -9.388 -14.405 -3.241 1.00 0.00 C ATOM 41 CD2 LEU A 3 -7.597 -12.885 -4.086 1.00 0.00 C ATOM 0 H LEU A 3 -7.326 -14.894 0.076 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.799 -13.471 -1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.629 -13.646 -0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.204 -12.139 -1.730 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.270 -14.716 -3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.426 -14.900 -4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.657 -15.116 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.091 -13.572 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.636 -13.380 -5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.299 -12.051 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.588 -12.512 -3.909 1.00 0.00 H new ATOM 53 N VAL A 4 -6.567 -11.825 0.863 1.00 0.00 N ATOM 54 CA VAL A 4 -6.240 -10.582 1.612 1.00 0.00 C ATOM 55 C VAL A 4 -4.721 -10.418 1.675 1.00 0.00 C ATOM 56 O VAL A 4 -4.209 -9.328 1.831 1.00 0.00 O ATOM 57 CB VAL A 4 -6.801 -10.682 3.030 1.00 0.00 C ATOM 58 CG1 VAL A 4 -6.923 -9.282 3.633 1.00 0.00 C ATOM 59 CG2 VAL A 4 -8.183 -11.339 2.985 1.00 0.00 C ATOM 0 H VAL A 4 -7.135 -12.501 1.373 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.680 -9.722 1.108 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.130 -11.283 3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.323 -9.355 4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.940 -8.813 3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.593 -8.679 3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.585 -11.411 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.852 -10.737 2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.097 -12.338 2.557 1.00 0.00 H new ATOM 69 N ASP A 5 -3.997 -11.497 1.553 1.00 0.00 N ATOM 70 CA ASP A 5 -2.510 -11.407 1.604 1.00 0.00 C ATOM 71 C ASP A 5 -2.008 -10.633 0.384 1.00 0.00 C ATOM 72 O ASP A 5 -1.092 -9.840 0.475 1.00 0.00 O ATOM 73 CB ASP A 5 -1.914 -12.816 1.595 1.00 0.00 C ATOM 74 CG ASP A 5 -0.605 -12.822 2.387 1.00 0.00 C ATOM 75 OD1 ASP A 5 0.414 -12.476 1.813 1.00 0.00 O ATOM 76 OD2 ASP A 5 -0.645 -13.173 3.555 1.00 0.00 O ATOM 0 H ASP A 5 -4.371 -12.437 1.420 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.206 -10.890 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.619 -13.523 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.733 -13.139 0.570 1.00 0.00 H new ATOM 81 N PHE A 6 -2.600 -10.857 -0.756 1.00 0.00 N ATOM 82 CA PHE A 6 -2.157 -10.135 -1.980 1.00 0.00 C ATOM 83 C PHE A 6 -2.700 -8.705 -1.951 1.00 0.00 C ATOM 84 O PHE A 6 -2.144 -7.807 -2.551 1.00 0.00 O ATOM 85 CB PHE A 6 -2.691 -10.859 -3.218 1.00 0.00 C ATOM 86 CG PHE A 6 -1.562 -11.600 -3.894 1.00 0.00 C ATOM 87 CD1 PHE A 6 -0.629 -10.901 -4.670 1.00 0.00 C ATOM 88 CD2 PHE A 6 -1.448 -12.988 -3.744 1.00 0.00 C ATOM 89 CE1 PHE A 6 0.418 -11.589 -5.296 1.00 0.00 C ATOM 90 CE2 PHE A 6 -0.401 -13.675 -4.370 1.00 0.00 C ATOM 91 CZ PHE A 6 0.531 -12.976 -5.146 1.00 0.00 C ATOM 0 H PHE A 6 -3.372 -11.509 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.068 -10.110 -2.015 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.479 -11.556 -2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.135 -10.142 -3.909 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.717 -9.831 -4.786 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.167 -13.528 -3.146 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.138 -11.050 -5.894 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.312 -14.745 -4.254 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.338 -13.507 -5.629 1.00 0.00 H new ATOM 101 N PHE A 7 -3.783 -8.487 -1.256 1.00 0.00 N ATOM 102 CA PHE A 7 -4.359 -7.114 -1.188 1.00 0.00 C ATOM 103 C PHE A 7 -3.340 -6.164 -0.558 1.00 0.00 C ATOM 104 O PHE A 7 -2.920 -5.197 -1.162 1.00 0.00 O ATOM 105 CB PHE A 7 -5.630 -7.137 -0.336 1.00 0.00 C ATOM 106 CG PHE A 7 -6.523 -5.986 -0.734 1.00 0.00 C ATOM 107 CD1 PHE A 7 -6.327 -4.719 -0.169 1.00 0.00 C ATOM 108 CD2 PHE A 7 -7.547 -6.186 -1.666 1.00 0.00 C ATOM 109 CE1 PHE A 7 -7.156 -3.652 -0.539 1.00 0.00 C ATOM 110 CE2 PHE A 7 -8.376 -5.119 -2.036 1.00 0.00 C ATOM 111 CZ PHE A 7 -8.180 -3.853 -1.471 1.00 0.00 C ATOM 0 H PHE A 7 -4.293 -9.199 -0.733 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.601 -6.771 -2.194 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.155 -8.083 -0.472 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.374 -7.064 0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.537 -4.565 0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.698 -7.163 -2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.005 -2.675 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.166 -5.273 -2.757 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.820 -3.031 -1.755 1.00 0.00 H new ATOM 121 N CYS A 8 -2.936 -6.432 0.654 1.00 0.00 N ATOM 122 CA CYS A 8 -1.941 -5.545 1.321 1.00 0.00 C ATOM 123 C CYS A 8 -0.623 -5.588 0.547 1.00 0.00 C ATOM 124 O CYS A 8 0.201 -4.702 0.658 1.00 0.00 O ATOM 125 CB CYS A 8 -1.709 -6.029 2.754 1.00 0.00 C ATOM 126 SG CYS A 8 -1.034 -4.673 3.745 1.00 0.00 S ATOM 0 H CYS A 8 -3.252 -7.226 1.211 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.318 -4.522 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.646 -6.379 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.021 -6.874 2.757 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.838 -5.082 4.963 1.00 0.00 H new ATOM 132 N GLU A 9 -0.416 -6.610 -0.237 1.00 0.00 N ATOM 133 CA GLU A 9 0.845 -6.709 -1.016 1.00 0.00 C ATOM 134 C GLU A 9 0.848 -5.647 -2.117 1.00 0.00 C ATOM 135 O GLU A 9 1.880 -5.120 -2.483 1.00 0.00 O ATOM 136 CB GLU A 9 0.936 -8.099 -1.645 1.00 0.00 C ATOM 137 CG GLU A 9 2.270 -8.240 -2.372 1.00 0.00 C ATOM 138 CD GLU A 9 3.001 -9.483 -1.862 1.00 0.00 C ATOM 139 OE1 GLU A 9 2.348 -10.337 -1.286 1.00 0.00 O ATOM 140 OE2 GLU A 9 4.204 -9.560 -2.057 1.00 0.00 O ATOM 0 H GLU A 9 -1.069 -7.382 -0.370 1.00 0.00 H new ATOM 0 HA GLU A 9 1.699 -6.548 -0.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.846 -8.865 -0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.112 -8.249 -2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.104 -8.318 -3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.881 -7.353 -2.208 1.00 0.00 H new ATOM 147 N THR A 10 -0.301 -5.324 -2.647 1.00 0.00 N ATOM 148 CA THR A 10 -0.364 -4.294 -3.722 1.00 0.00 C ATOM 149 C THR A 10 -1.671 -3.508 -3.596 1.00 0.00 C ATOM 150 O THR A 10 -2.565 -3.638 -4.409 1.00 0.00 O ATOM 151 CB THR A 10 -0.311 -4.981 -5.089 1.00 0.00 C ATOM 152 OG1 THR A 10 -0.300 -3.994 -6.112 1.00 0.00 O ATOM 153 CG2 THR A 10 -1.536 -5.880 -5.258 1.00 0.00 C ATOM 0 H THR A 10 -1.199 -5.729 -2.381 1.00 0.00 H new ATOM 0 HA THR A 10 0.481 -3.613 -3.625 1.00 0.00 H new ATOM 0 HB THR A 10 0.593 -5.587 -5.158 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.265 -4.431 -6.988 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.497 -6.369 -6.232 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.544 -6.636 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.442 -5.277 -5.190 1.00 0.00 H new ATOM 161 N CYS A 11 -1.790 -2.696 -2.582 1.00 0.00 N ATOM 162 CA CYS A 11 -3.039 -1.904 -2.402 1.00 0.00 C ATOM 163 C CYS A 11 -3.056 -0.736 -3.399 1.00 0.00 C ATOM 164 O CYS A 11 -3.121 -0.938 -4.595 1.00 0.00 O ATOM 165 CB CYS A 11 -3.101 -1.381 -0.965 1.00 0.00 C ATOM 166 SG CYS A 11 -3.588 -2.725 0.145 1.00 0.00 S ATOM 0 H CYS A 11 -1.075 -2.547 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.908 -2.535 -2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.130 -0.984 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.815 -0.561 -0.896 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.771 -3.812 -0.544 1.00 0.00 H new ATOM 172 N SER A 12 -3.002 0.483 -2.927 1.00 0.00 N ATOM 173 CA SER A 12 -3.019 1.642 -3.861 1.00 0.00 C ATOM 174 C SER A 12 -1.587 2.114 -4.112 1.00 0.00 C ATOM 175 O SER A 12 -1.357 3.206 -4.592 1.00 0.00 O ATOM 176 CB SER A 12 -3.833 2.781 -3.246 1.00 0.00 C ATOM 177 OG SER A 12 -5.127 2.303 -2.904 1.00 0.00 O ATOM 0 H SER A 12 -2.947 0.723 -1.937 1.00 0.00 H new ATOM 0 HA SER A 12 -3.473 1.342 -4.805 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.329 3.166 -2.359 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.913 3.608 -3.951 1.00 0.00 H new ATOM 0 HG SER A 12 -5.650 3.031 -2.508 1.00 0.00 H new ATOM 183 N LYS A 13 -0.618 1.297 -3.791 1.00 0.00 N ATOM 184 CA LYS A 13 0.798 1.704 -4.016 1.00 0.00 C ATOM 185 C LYS A 13 1.550 0.616 -4.786 1.00 0.00 C ATOM 186 O LYS A 13 2.590 0.169 -4.345 1.00 0.00 O ATOM 187 CB LYS A 13 1.495 1.913 -2.672 1.00 0.00 C ATOM 188 CG LYS A 13 0.888 3.117 -1.956 1.00 0.00 C ATOM 189 CD LYS A 13 0.179 2.651 -0.682 1.00 0.00 C ATOM 190 CE LYS A 13 -0.785 1.511 -1.019 1.00 0.00 C ATOM 191 NZ LYS A 13 -1.601 1.183 0.184 1.00 0.00 N ATOM 0 H LYS A 13 -0.746 0.370 -3.385 1.00 0.00 H new ATOM 0 HA LYS A 13 0.801 2.629 -4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.390 1.021 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.563 2.070 -2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.668 3.837 -1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.182 3.626 -2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.912 2.316 0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.366 3.481 -0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.435 1.801 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.228 0.633 -1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.282 0.278 0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.489 1.934 0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.603 1.108 -0.086 1.00 0.00 H new ATOM 243 N LEU A 16 4.459 2.656 -6.144 1.00 0.00 N ATOM 244 CA LEU A 16 5.378 3.171 -5.093 1.00 0.00 C ATOM 245 C LEU A 16 6.242 2.037 -4.560 1.00 0.00 C ATOM 246 O LEU A 16 7.116 2.242 -3.741 1.00 0.00 O ATOM 247 CB LEU A 16 4.569 3.742 -3.942 1.00 0.00 C ATOM 248 CG LEU A 16 3.588 4.779 -4.472 1.00 0.00 C ATOM 249 CD1 LEU A 16 2.621 5.171 -3.356 1.00 0.00 C ATOM 250 CD2 LEU A 16 4.368 6.009 -4.936 1.00 0.00 C ATOM 0 HA LEU A 16 6.009 3.946 -5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.030 2.944 -3.432 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.234 4.197 -3.208 1.00 0.00 H new ATOM 0 HG LEU A 16 3.024 4.368 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.916 5.914 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.075 4.289 -3.021 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.181 5.591 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.674 6.758 -5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.925 6.425 -4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.063 5.723 -5.726 1.00 0.00 H new ATOM 262 N VAL A 17 6.002 0.840 -5.005 1.00 0.00 N ATOM 263 CA VAL A 17 6.806 -0.304 -4.508 1.00 0.00 C ATOM 264 C VAL A 17 8.301 -0.007 -4.673 1.00 0.00 C ATOM 265 O VAL A 17 9.142 -0.659 -4.087 1.00 0.00 O ATOM 266 CB VAL A 17 6.445 -1.561 -5.295 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.524 -1.265 -6.794 1.00 0.00 C ATOM 268 CG2 VAL A 17 7.428 -2.678 -4.942 1.00 0.00 C ATOM 0 H VAL A 17 5.285 0.604 -5.691 1.00 0.00 H new ATOM 0 HA VAL A 17 6.589 -0.460 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 17 5.432 -1.873 -5.041 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.266 -2.163 -7.356 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.825 -0.467 -7.045 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.537 -0.954 -7.051 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.173 -3.578 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.441 -2.366 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.372 -2.888 -3.874 1.00 0.00 H new ATOM 278 N GLY A 18 8.635 0.962 -5.474 1.00 0.00 N ATOM 279 CA GLY A 18 10.070 1.296 -5.692 1.00 0.00 C ATOM 280 C GLY A 18 10.771 1.574 -4.363 1.00 0.00 C ATOM 281 O GLY A 18 11.652 0.839 -3.964 1.00 0.00 O ATOM 0 H GLY A 18 7.973 1.541 -5.991 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.566 0.472 -6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.150 2.169 -6.340 1.00 0.00 H new ATOM 285 N TRP A 19 10.418 2.626 -3.667 1.00 0.00 N ATOM 286 CA TRP A 19 11.125 2.889 -2.385 1.00 0.00 C ATOM 287 C TRP A 19 10.641 1.918 -1.304 1.00 0.00 C ATOM 288 O TRP A 19 11.081 1.975 -0.172 1.00 0.00 O ATOM 289 CB TRP A 19 10.964 4.344 -1.919 1.00 0.00 C ATOM 290 CG TRP A 19 9.596 4.890 -2.169 1.00 0.00 C ATOM 291 CD1 TRP A 19 9.292 5.808 -3.117 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.361 4.621 -1.451 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.948 6.120 -3.022 1.00 0.00 N ATOM 294 CE2 TRP A 19 7.330 5.411 -2.012 1.00 0.00 C ATOM 295 CE3 TRP A 19 8.037 3.774 -0.380 1.00 0.00 C ATOM 296 CZ2 TRP A 19 6.026 5.366 -1.521 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.724 3.723 0.111 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.720 4.517 -0.457 1.00 0.00 C ATOM 0 H TRP A 19 9.692 3.295 -3.924 1.00 0.00 H new ATOM 0 HA TRP A 19 12.189 2.727 -2.560 1.00 0.00 H new ATOM 0 HB2 TRP A 19 11.184 4.405 -0.853 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.697 4.967 -2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.986 6.228 -3.830 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.472 6.792 -3.624 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.803 3.158 0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.258 5.984 -1.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.485 3.066 0.934 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.712 4.472 -0.073 1.00 0.00 H new ATOM 309 N TRP A 20 9.776 1.000 -1.645 1.00 0.00 N ATOM 310 CA TRP A 20 9.321 0.009 -0.632 1.00 0.00 C ATOM 311 C TRP A 20 10.466 -0.970 -0.396 1.00 0.00 C ATOM 312 O TRP A 20 10.656 -1.483 0.689 1.00 0.00 O ATOM 313 CB TRP A 20 8.127 -0.774 -1.161 1.00 0.00 C ATOM 314 CG TRP A 20 6.852 -0.139 -0.735 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.750 0.965 0.011 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.496 -0.559 -1.031 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.408 1.263 0.186 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.598 0.344 -0.434 1.00 0.00 C ATOM 319 CE3 TRP A 20 4.978 -1.626 -1.754 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.216 0.189 -0.553 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.590 -1.798 -1.883 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.708 -0.890 -1.282 1.00 0.00 C ATOM 0 H TRP A 20 9.369 0.895 -2.574 1.00 0.00 H new ATOM 0 HA TRP A 20 9.035 0.524 0.285 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.170 -0.821 -2.249 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.168 -1.800 -0.796 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.577 1.532 0.412 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.064 2.067 0.711 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.650 -2.331 -2.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.546 0.896 -0.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.201 -2.633 -2.447 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.641 -1.023 -1.382 1.00 0.00 H new ATOM 333 N ASP A 21 11.227 -1.230 -1.424 1.00 0.00 N ATOM 334 CA ASP A 21 12.372 -2.169 -1.292 1.00 0.00 C ATOM 335 C ASP A 21 13.286 -1.690 -0.162 1.00 0.00 C ATOM 336 O ASP A 21 13.834 -2.474 0.583 1.00 0.00 O ATOM 337 CB ASP A 21 13.149 -2.196 -2.612 1.00 0.00 C ATOM 338 CG ASP A 21 14.525 -2.827 -2.391 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.364 -2.176 -1.792 1.00 0.00 O ATOM 340 OD2 ASP A 21 14.716 -3.953 -2.823 1.00 0.00 O ATOM 0 H ASP A 21 11.102 -0.829 -2.354 1.00 0.00 H new ATOM 0 HA ASP A 21 12.011 -3.171 -1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.594 -2.763 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.261 -1.183 -2.999 1.00 0.00 H new ATOM 345 N GLN A 22 13.453 -0.405 -0.028 1.00 0.00 N ATOM 346 CA GLN A 22 14.327 0.120 1.058 1.00 0.00 C ATOM 347 C GLN A 22 13.478 0.395 2.303 1.00 0.00 C ATOM 348 O GLN A 22 13.992 0.676 3.367 1.00 0.00 O ATOM 349 CB GLN A 22 14.991 1.419 0.595 1.00 0.00 C ATOM 350 CG GLN A 22 13.919 2.485 0.360 1.00 0.00 C ATOM 351 CD GLN A 22 14.584 3.792 -0.077 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.782 3.841 -0.275 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.853 4.861 -0.236 1.00 0.00 N ATOM 0 H GLN A 22 13.023 0.304 -0.622 1.00 0.00 H new ATOM 0 HA GLN A 22 15.096 -0.615 1.296 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.703 1.763 1.345 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.553 1.245 -0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.218 2.148 -0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.344 2.645 1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.847 4.821 -0.070 1.00 0.00 H new ATOM 0 HE22 GLN A 22 14.287 5.737 -0.526 1.00 0.00 H new ATOM 362 N PHE A 23 12.181 0.327 2.172 1.00 0.00 N ATOM 363 CA PHE A 23 11.291 0.594 3.339 1.00 0.00 C ATOM 364 C PHE A 23 11.101 -0.677 4.177 1.00 0.00 C ATOM 365 O PHE A 23 10.768 -0.606 5.344 1.00 0.00 O ATOM 366 CB PHE A 23 9.922 1.067 2.838 1.00 0.00 C ATOM 367 CG PHE A 23 8.936 1.058 3.983 1.00 0.00 C ATOM 368 CD1 PHE A 23 8.975 2.068 4.951 1.00 0.00 C ATOM 369 CD2 PHE A 23 7.990 0.030 4.081 1.00 0.00 C ATOM 370 CE1 PHE A 23 8.066 2.052 6.015 1.00 0.00 C ATOM 371 CE2 PHE A 23 7.082 0.013 5.146 1.00 0.00 C ATOM 372 CZ PHE A 23 7.120 1.025 6.114 1.00 0.00 C ATOM 0 H PHE A 23 11.697 0.097 1.304 1.00 0.00 H new ATOM 0 HA PHE A 23 11.753 1.363 3.958 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.002 2.071 2.421 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.571 0.416 2.037 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.706 2.859 4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.961 -0.750 3.335 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.094 2.833 6.761 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.353 -0.780 5.221 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.420 1.013 6.936 1.00 0.00 H new ATOM 382 N LYS A 24 11.285 -1.837 3.602 1.00 0.00 N ATOM 383 CA LYS A 24 11.081 -3.089 4.393 1.00 0.00 C ATOM 384 C LYS A 24 11.723 -2.945 5.771 1.00 0.00 C ATOM 385 O LYS A 24 11.322 -3.582 6.725 1.00 0.00 O ATOM 386 CB LYS A 24 11.689 -4.289 3.671 1.00 0.00 C ATOM 387 CG LYS A 24 13.052 -3.923 3.093 1.00 0.00 C ATOM 388 CD LYS A 24 13.231 -4.668 1.777 1.00 0.00 C ATOM 389 CE LYS A 24 14.717 -4.728 1.414 1.00 0.00 C ATOM 390 NZ LYS A 24 14.862 -4.940 -0.054 1.00 0.00 N ATOM 0 H LYS A 24 11.564 -1.972 2.630 1.00 0.00 H new ATOM 0 HA LYS A 24 10.009 -3.253 4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.792 -5.125 4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.024 -4.617 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.119 -2.847 2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.845 -4.191 3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.827 -5.677 1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.674 -4.167 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.212 -3.803 1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.203 -5.537 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.624 -4.334 -0.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.094 -5.937 -0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.969 -4.698 -0.530 1.00 0.00 H new ATOM 404 N ARG A 25 12.711 -2.113 5.880 1.00 0.00 N ATOM 405 CA ARG A 25 13.384 -1.918 7.195 1.00 0.00 C ATOM 406 C ARG A 25 13.208 -0.465 7.635 1.00 0.00 C ATOM 407 O ARG A 25 12.213 0.163 7.331 1.00 0.00 O ATOM 408 CB ARG A 25 14.886 -2.236 7.093 1.00 0.00 C ATOM 409 CG ARG A 25 15.201 -3.015 5.811 1.00 0.00 C ATOM 410 CD ARG A 25 15.877 -2.085 4.798 1.00 0.00 C ATOM 411 NE ARG A 25 15.402 -0.684 4.995 1.00 0.00 N ATOM 412 CZ ARG A 25 16.249 0.306 4.930 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.111 0.365 3.952 1.00 0.00 N ATOM 414 NH2 ARG A 25 16.234 1.238 5.844 1.00 0.00 N ATOM 0 H ARG A 25 13.087 -1.554 5.114 1.00 0.00 H new ATOM 0 HA ARG A 25 12.933 -2.593 7.923 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.459 -1.309 7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.197 -2.817 7.961 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.853 -3.859 6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 25 14.284 -3.425 5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.960 -2.131 4.916 1.00 0.00 H new ATOM 0 HD3 ARG A 25 15.653 -2.414 3.783 1.00 0.00 H new ATOM 0 HE ARG A 25 14.416 -0.501 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.123 -0.363 3.238 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.773 1.139 3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.560 1.192 6.608 1.00 0.00 H new ATOM 0 HH22 ARG A 25 16.896 2.012 5.794 1.00 0.00 H new