USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -29:sc= 0.0733 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -49:sc= 0.659 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.056 1.440 1.549 1.00 0.00 N ATOM 2 CA MET A 1 -16.932 1.764 2.475 1.00 0.00 C ATOM 3 C MET A 1 -17.246 1.264 3.888 1.00 0.00 C ATOM 4 O MET A 1 -17.883 1.948 4.664 1.00 0.00 O ATOM 5 CB MET A 1 -16.831 3.290 2.458 1.00 0.00 C ATOM 6 CG MET A 1 -15.905 3.751 3.585 1.00 0.00 C ATOM 7 SD MET A 1 -15.458 5.487 3.328 1.00 0.00 S ATOM 8 CE MET A 1 -16.665 6.202 4.472 1.00 0.00 C ATOM 0 H1 MET A 1 -17.830 1.785 0.594 1.00 0.00 H new ATOM 0 H2 MET A 1 -18.197 0.410 1.521 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.926 1.899 1.886 1.00 0.00 H new ATOM 0 HA MET A 1 -15.999 1.289 2.171 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.448 3.629 1.496 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.820 3.732 2.581 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.400 3.631 4.549 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.007 3.133 3.608 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.566 7.288 4.474 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.672 5.930 4.156 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.485 5.820 5.477 1.00 0.00 H new ATOM 20 N PRO A 2 -16.782 0.076 4.172 1.00 0.00 N ATOM 21 CA PRO A 2 -17.011 -0.533 5.505 1.00 0.00 C ATOM 22 C PRO A 2 -16.128 0.136 6.563 1.00 0.00 C ATOM 23 O PRO A 2 -16.160 -0.218 7.726 1.00 0.00 O ATOM 24 CB PRO A 2 -16.606 -1.990 5.306 1.00 0.00 C ATOM 25 CG PRO A 2 -15.644 -1.974 4.160 1.00 0.00 C ATOM 26 CD PRO A 2 -16.011 -0.802 3.286 1.00 0.00 C ATOM 0 HA PRO A 2 -18.038 -0.422 5.854 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.142 -2.396 6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.472 -2.613 5.085 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.619 -1.880 4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -15.700 -2.906 3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.124 -0.300 2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.600 -1.116 2.424 1.00 0.00 H new ATOM 34 N GLY A 3 -15.340 1.098 6.170 1.00 0.00 N ATOM 35 CA GLY A 3 -14.458 1.785 7.154 1.00 0.00 C ATOM 36 C GLY A 3 -13.044 1.906 6.581 1.00 0.00 C ATOM 37 O GLY A 3 -12.800 2.658 5.658 1.00 0.00 O ATOM 0 H GLY A 3 -15.269 1.438 5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -14.854 2.774 7.383 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.435 1.226 8.089 1.00 0.00 H new ATOM 41 N THR A 4 -12.109 1.175 7.126 1.00 0.00 N ATOM 42 CA THR A 4 -10.711 1.251 6.615 1.00 0.00 C ATOM 43 C THR A 4 -10.335 -0.071 5.939 1.00 0.00 C ATOM 44 O THR A 4 -9.334 -0.166 5.256 1.00 0.00 O ATOM 45 CB THR A 4 -9.758 1.511 7.783 1.00 0.00 C ATOM 46 OG1 THR A 4 -8.451 1.752 7.281 1.00 0.00 O ATOM 47 CG2 THR A 4 -9.736 0.291 8.706 1.00 0.00 C ATOM 0 H THR A 4 -12.253 0.529 7.902 1.00 0.00 H new ATOM 0 HA THR A 4 -10.635 2.062 5.890 1.00 0.00 H new ATOM 0 HB THR A 4 -10.098 2.382 8.344 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.330 1.267 6.438 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.057 0.477 9.538 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.739 0.107 9.090 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.396 -0.581 8.148 1.00 0.00 H new ATOM 55 N ILE A 5 -11.127 -1.091 6.124 1.00 0.00 N ATOM 56 CA ILE A 5 -10.810 -2.404 5.492 1.00 0.00 C ATOM 57 C ILE A 5 -10.566 -2.204 3.996 1.00 0.00 C ATOM 58 O ILE A 5 -9.936 -3.014 3.346 1.00 0.00 O ATOM 59 CB ILE A 5 -11.984 -3.364 5.690 1.00 0.00 C ATOM 60 CG1 ILE A 5 -12.433 -3.325 7.152 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.550 -4.784 5.328 1.00 0.00 C ATOM 62 CD1 ILE A 5 -13.750 -2.554 7.260 1.00 0.00 C ATOM 0 H ILE A 5 -11.979 -1.073 6.685 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.916 -2.822 5.955 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.811 -3.063 5.047 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.560 -4.339 7.532 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.669 -2.848 7.766 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.387 -5.468 5.469 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.230 -4.812 4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.722 -5.086 5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.071 -2.526 8.301 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.607 -1.536 6.897 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.512 -3.050 6.659 1.00 0.00 H new ATOM 74 N LYS A 6 -11.062 -1.132 3.442 1.00 0.00 N ATOM 75 CA LYS A 6 -10.859 -0.883 1.988 1.00 0.00 C ATOM 76 C LYS A 6 -9.619 -0.012 1.785 1.00 0.00 C ATOM 77 O LYS A 6 -8.672 -0.405 1.132 1.00 0.00 O ATOM 78 CB LYS A 6 -12.085 -0.163 1.421 1.00 0.00 C ATOM 79 CG LYS A 6 -12.269 -0.543 -0.049 1.00 0.00 C ATOM 80 CD LYS A 6 -13.464 0.218 -0.625 1.00 0.00 C ATOM 81 CE LYS A 6 -13.135 1.711 -0.690 1.00 0.00 C ATOM 82 NZ LYS A 6 -14.018 2.254 -1.760 1.00 0.00 N ATOM 0 H LYS A 6 -11.599 -0.418 3.934 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.722 -1.834 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.974 -0.433 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.962 0.916 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.367 -0.306 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.429 -1.617 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.702 -0.157 -1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.345 0.056 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.327 2.199 0.265 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.083 1.874 -0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.850 3.275 -1.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.808 1.775 -2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.013 2.091 -1.505 1.00 0.00 H new ATOM 96 N GLU A 7 -9.616 1.171 2.338 1.00 0.00 N ATOM 97 CA GLU A 7 -8.440 2.070 2.173 1.00 0.00 C ATOM 98 C GLU A 7 -7.185 1.386 2.721 1.00 0.00 C ATOM 99 O GLU A 7 -6.078 1.687 2.321 1.00 0.00 O ATOM 100 CB GLU A 7 -8.684 3.372 2.940 1.00 0.00 C ATOM 101 CG GLU A 7 -7.553 4.358 2.648 1.00 0.00 C ATOM 102 CD GLU A 7 -8.120 5.778 2.577 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.249 5.923 2.139 1.00 0.00 O ATOM 104 OE2 GLU A 7 -7.414 6.696 2.962 1.00 0.00 O ATOM 0 H GLU A 7 -10.379 1.553 2.897 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.299 2.288 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.641 3.804 2.648 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.738 3.171 4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.793 4.297 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.067 4.102 1.707 1.00 0.00 H new ATOM 111 N ASN A 8 -7.345 0.467 3.634 1.00 0.00 N ATOM 112 CA ASN A 8 -6.157 -0.229 4.203 1.00 0.00 C ATOM 113 C ASN A 8 -5.427 -0.988 3.092 1.00 0.00 C ATOM 114 O ASN A 8 -4.218 -0.931 2.981 1.00 0.00 O ATOM 115 CB ASN A 8 -6.608 -1.216 5.281 1.00 0.00 C ATOM 116 CG ASN A 8 -5.417 -1.579 6.170 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.885 -2.667 6.078 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.973 -0.708 7.033 1.00 0.00 N ATOM 0 H ASN A 8 -8.245 0.169 4.010 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.485 0.507 4.643 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.404 -0.776 5.882 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.018 -2.114 4.819 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.179 -0.941 7.630 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.419 0.206 7.111 1.00 0.00 H new ATOM 125 N ILE A 9 -6.150 -1.698 2.271 1.00 0.00 N ATOM 126 CA ILE A 9 -5.495 -2.458 1.169 1.00 0.00 C ATOM 127 C ILE A 9 -4.947 -1.480 0.129 1.00 0.00 C ATOM 128 O ILE A 9 -3.807 -1.571 -0.283 1.00 0.00 O ATOM 129 CB ILE A 9 -6.517 -3.384 0.509 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.306 -4.125 1.592 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.791 -4.398 -0.375 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.336 -4.823 2.547 1.00 0.00 C ATOM 0 H ILE A 9 -7.165 -1.785 2.315 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.676 -3.052 1.576 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.201 -2.794 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.933 -3.424 2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.972 -4.857 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.520 -5.058 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.228 -3.872 -1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.107 -4.988 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.899 -5.350 3.317 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.728 -5.536 1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.689 -4.081 3.015 1.00 0.00 H new ATOM 144 N ILE A 10 -5.748 -0.542 -0.299 1.00 0.00 N ATOM 145 CA ILE A 10 -5.271 0.440 -1.311 1.00 0.00 C ATOM 146 C ILE A 10 -3.892 0.957 -0.898 1.00 0.00 C ATOM 147 O ILE A 10 -3.089 1.347 -1.722 1.00 0.00 O ATOM 148 CB ILE A 10 -6.255 1.608 -1.392 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.636 1.079 -1.788 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.775 2.611 -2.441 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.628 2.242 -1.855 1.00 0.00 C ATOM 0 H ILE A 10 -6.712 -0.414 0.009 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.203 -0.041 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.315 2.101 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.582 0.577 -2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.975 0.339 -1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.477 3.443 -2.497 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.790 2.986 -2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.715 2.121 -3.413 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.611 1.866 -2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.690 2.724 -0.879 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.290 2.966 -2.597 1.00 0.00 H new ATOM 163 N GLY A 11 -3.612 0.959 0.376 1.00 0.00 N ATOM 164 CA GLY A 11 -2.286 1.445 0.848 1.00 0.00 C ATOM 165 C GLY A 11 -1.284 0.289 0.821 1.00 0.00 C ATOM 166 O GLY A 11 -0.094 0.490 0.685 1.00 0.00 O ATOM 0 H GLY A 11 -4.245 0.645 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.937 2.259 0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.371 1.844 1.859 1.00 0.00 H new ATOM 170 N VAL A 12 -1.758 -0.921 0.949 1.00 0.00 N ATOM 171 CA VAL A 12 -0.833 -2.089 0.929 1.00 0.00 C ATOM 172 C VAL A 12 -0.087 -2.121 -0.407 1.00 0.00 C ATOM 173 O VAL A 12 1.117 -2.280 -0.453 1.00 0.00 O ATOM 174 CB VAL A 12 -1.637 -3.379 1.096 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.718 -4.582 0.883 1.00 0.00 C ATOM 176 CG2 VAL A 12 -2.225 -3.432 2.508 1.00 0.00 C ATOM 0 H VAL A 12 -2.745 -1.150 1.066 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.116 -2.001 1.745 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.444 -3.403 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.290 -5.502 1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.296 -4.544 -0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.088 -4.559 1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.799 -4.351 2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.417 -3.409 3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.879 -2.573 2.662 1.00 0.00 H new ATOM 186 N SER A 13 -0.792 -1.965 -1.495 1.00 0.00 N ATOM 187 CA SER A 13 -0.123 -1.980 -2.825 1.00 0.00 C ATOM 188 C SER A 13 0.574 -0.638 -3.055 1.00 0.00 C ATOM 189 O SER A 13 1.426 -0.507 -3.909 1.00 0.00 O ATOM 190 CB SER A 13 -1.168 -2.206 -3.919 1.00 0.00 C ATOM 191 OG SER A 13 -0.514 -2.588 -5.122 1.00 0.00 O ATOM 0 H SER A 13 -1.802 -1.828 -1.519 1.00 0.00 H new ATOM 0 HA SER A 13 0.613 -2.784 -2.855 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.871 -2.980 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.746 -1.296 -4.079 1.00 0.00 H new ATOM 0 HG SER A 13 -1.181 -2.735 -5.825 1.00 0.00 H new ATOM 197 N TYR A 14 0.218 0.360 -2.292 1.00 0.00 N ATOM 198 CA TYR A 14 0.859 1.693 -2.459 1.00 0.00 C ATOM 199 C TYR A 14 2.146 1.743 -1.633 1.00 0.00 C ATOM 200 O TYR A 14 3.047 2.509 -1.915 1.00 0.00 O ATOM 201 CB TYR A 14 -0.100 2.784 -1.977 1.00 0.00 C ATOM 202 CG TYR A 14 -0.619 3.559 -3.165 1.00 0.00 C ATOM 203 CD1 TYR A 14 0.270 4.024 -4.140 1.00 0.00 C ATOM 204 CD2 TYR A 14 -1.991 3.812 -3.290 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.210 4.743 -5.241 1.00 0.00 C ATOM 206 CE2 TYR A 14 -2.472 4.531 -4.392 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.581 4.996 -5.367 1.00 0.00 C ATOM 208 OH TYR A 14 -2.055 5.705 -6.452 1.00 0.00 O ATOM 0 H TYR A 14 -0.490 0.308 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 14 1.094 1.856 -3.511 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.930 2.338 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.412 3.455 -1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.328 3.828 -4.043 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.677 3.453 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.477 5.102 -5.993 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.530 4.727 -4.489 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.029 5.791 -6.386 1.00 0.00 H new ATOM 218 N ASP A 15 2.239 0.930 -0.616 1.00 0.00 N ATOM 219 CA ASP A 15 3.467 0.929 0.228 1.00 0.00 C ATOM 220 C ASP A 15 4.592 0.198 -0.506 1.00 0.00 C ATOM 221 O ASP A 15 5.657 0.741 -0.719 1.00 0.00 O ATOM 222 CB ASP A 15 3.174 0.221 1.553 1.00 0.00 C ATOM 223 CG ASP A 15 2.454 1.185 2.498 1.00 0.00 C ATOM 224 OD1 ASP A 15 2.029 2.231 2.035 1.00 0.00 O ATOM 225 OD2 ASP A 15 2.338 0.860 3.669 1.00 0.00 O ATOM 0 H ASP A 15 1.518 0.267 -0.333 1.00 0.00 H new ATOM 0 HA ASP A 15 3.773 1.956 0.426 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.558 -0.661 1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.103 -0.124 2.007 1.00 0.00 H new ATOM 230 N GLU A 16 4.367 -1.029 -0.902 1.00 0.00 N ATOM 231 CA GLU A 16 5.429 -1.782 -1.627 1.00 0.00 C ATOM 232 C GLU A 16 6.065 -0.861 -2.665 1.00 0.00 C ATOM 233 O GLU A 16 7.242 -0.946 -2.954 1.00 0.00 O ATOM 234 CB GLU A 16 4.807 -2.991 -2.328 1.00 0.00 C ATOM 235 CG GLU A 16 5.520 -4.267 -1.878 1.00 0.00 C ATOM 236 CD GLU A 16 5.659 -5.221 -3.066 1.00 0.00 C ATOM 237 OE1 GLU A 16 4.754 -6.012 -3.274 1.00 0.00 O ATOM 238 OE2 GLU A 16 6.668 -5.145 -3.746 1.00 0.00 O ATOM 0 H GLU A 16 3.496 -1.539 -0.754 1.00 0.00 H new ATOM 0 HA GLU A 16 6.187 -2.126 -0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.745 -3.054 -2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.888 -2.879 -3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.504 -4.024 -1.476 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.958 -4.747 -1.077 1.00 0.00 H new ATOM 245 N TYR A 17 5.292 0.033 -3.215 1.00 0.00 N ATOM 246 CA TYR A 17 5.846 0.979 -4.221 1.00 0.00 C ATOM 247 C TYR A 17 6.859 1.890 -3.521 1.00 0.00 C ATOM 248 O TYR A 17 7.971 2.070 -3.977 1.00 0.00 O ATOM 249 CB TYR A 17 4.702 1.814 -4.813 1.00 0.00 C ATOM 250 CG TYR A 17 5.211 3.178 -5.213 1.00 0.00 C ATOM 251 CD1 TYR A 17 6.277 3.288 -6.113 1.00 0.00 C ATOM 252 CD2 TYR A 17 4.621 4.327 -4.679 1.00 0.00 C ATOM 253 CE1 TYR A 17 6.752 4.551 -6.482 1.00 0.00 C ATOM 254 CE2 TYR A 17 5.093 5.592 -5.049 1.00 0.00 C ATOM 255 CZ TYR A 17 6.160 5.704 -5.951 1.00 0.00 C ATOM 256 OH TYR A 17 6.626 6.950 -6.316 1.00 0.00 O ATOM 0 H TYR A 17 4.299 0.149 -3.011 1.00 0.00 H new ATOM 0 HA TYR A 17 6.338 0.436 -5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.281 1.305 -5.680 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.900 1.916 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.733 2.398 -6.522 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.801 4.239 -3.981 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.575 4.637 -7.176 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.635 6.481 -4.640 1.00 0.00 H new ATOM 0 HH TYR A 17 6.104 7.642 -5.858 1.00 0.00 H new ATOM 266 N ARG A 18 6.481 2.451 -2.403 1.00 0.00 N ATOM 267 CA ARG A 18 7.415 3.337 -1.652 1.00 0.00 C ATOM 268 C ARG A 18 8.490 2.477 -0.982 1.00 0.00 C ATOM 269 O ARG A 18 9.315 2.962 -0.233 1.00 0.00 O ATOM 270 CB ARG A 18 6.633 4.105 -0.585 1.00 0.00 C ATOM 271 CG ARG A 18 7.255 5.488 -0.391 1.00 0.00 C ATOM 272 CD ARG A 18 6.251 6.403 0.313 1.00 0.00 C ATOM 273 NE ARG A 18 6.871 7.737 0.543 1.00 0.00 N ATOM 274 CZ ARG A 18 6.312 8.583 1.364 1.00 0.00 C ATOM 275 NH1 ARG A 18 6.623 8.565 2.631 1.00 0.00 N ATOM 276 NH2 ARG A 18 5.443 9.447 0.917 1.00 0.00 N ATOM 0 H ARG A 18 5.562 2.333 -1.977 1.00 0.00 H new ATOM 0 HA ARG A 18 7.886 4.044 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.589 4.203 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.644 3.555 0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.168 5.409 0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.535 5.911 -1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.351 6.508 -0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.946 5.963 1.263 1.00 0.00 H new ATOM 0 HE ARG A 18 7.733 7.989 0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.303 7.890 2.980 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.186 9.226 3.273 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.201 9.461 -0.074 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.006 10.109 1.558 1.00 0.00 H new ATOM 290 N TYR A 19 8.468 1.198 -1.232 1.00 0.00 N ATOM 291 CA TYR A 19 9.446 0.283 -0.627 1.00 0.00 C ATOM 292 C TYR A 19 10.244 -0.405 -1.742 1.00 0.00 C ATOM 293 O TYR A 19 11.154 -1.168 -1.490 1.00 0.00 O ATOM 294 CB TYR A 19 8.649 -0.761 0.133 1.00 0.00 C ATOM 295 CG TYR A 19 8.204 -0.192 1.457 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.414 0.965 1.496 1.00 0.00 C ATOM 297 CD2 TYR A 19 8.584 -0.819 2.643 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.005 1.491 2.728 1.00 0.00 C ATOM 299 CE2 TYR A 19 8.176 -0.295 3.876 1.00 0.00 C ATOM 300 CZ TYR A 19 7.388 0.861 3.918 1.00 0.00 C ATOM 301 OH TYR A 19 6.987 1.380 5.132 1.00 0.00 O ATOM 0 H TYR A 19 7.791 0.748 -1.848 1.00 0.00 H new ATOM 0 HA TYR A 19 10.137 0.812 0.030 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.782 -1.068 -0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.257 -1.651 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.121 1.451 0.577 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.194 -1.710 2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.395 2.382 2.760 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.469 -0.783 4.794 1.00 0.00 H new ATOM 0 HH TYR A 19 7.337 0.822 5.858 1.00 0.00 H new ATOM 311 N ARG A 20 9.880 -0.158 -2.974 1.00 0.00 N ATOM 312 CA ARG A 20 10.580 -0.817 -4.115 1.00 0.00 C ATOM 313 C ARG A 20 11.685 0.082 -4.688 1.00 0.00 C ATOM 314 O ARG A 20 12.857 -0.228 -4.592 1.00 0.00 O ATOM 315 CB ARG A 20 9.555 -1.111 -5.213 1.00 0.00 C ATOM 316 CG ARG A 20 9.882 -2.447 -5.879 1.00 0.00 C ATOM 317 CD ARG A 20 9.636 -3.587 -4.888 1.00 0.00 C ATOM 318 NE ARG A 20 10.652 -4.658 -5.096 1.00 0.00 N ATOM 319 CZ ARG A 20 10.844 -5.564 -4.177 1.00 0.00 C ATOM 320 NH1 ARG A 20 9.861 -5.913 -3.390 1.00 0.00 N ATOM 321 NH2 ARG A 20 12.016 -6.121 -4.042 1.00 0.00 N ATOM 0 H ARG A 20 9.125 0.474 -3.239 1.00 0.00 H new ATOM 0 HA ARG A 20 11.042 -1.737 -3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.552 -1.141 -4.788 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.563 -0.312 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.264 -2.583 -6.767 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.921 -2.456 -6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.692 -3.212 -3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.633 -3.991 -5.025 1.00 0.00 H new ATOM 0 HE ARG A 20 11.198 -4.682 -5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.945 -5.477 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.010 -6.621 -2.671 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.784 -5.848 -4.655 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.164 -6.829 -3.323 1.00 0.00 H new ATOM 335 N SER A 21 11.327 1.176 -5.309 1.00 0.00 N ATOM 336 CA SER A 21 12.364 2.067 -5.916 1.00 0.00 C ATOM 337 C SER A 21 12.916 3.039 -4.876 1.00 0.00 C ATOM 338 O SER A 21 13.463 4.073 -5.205 1.00 0.00 O ATOM 339 CB SER A 21 11.744 2.854 -7.069 1.00 0.00 C ATOM 340 OG SER A 21 12.770 3.538 -7.777 1.00 0.00 O ATOM 0 H SER A 21 10.364 1.492 -5.423 1.00 0.00 H new ATOM 0 HA SER A 21 13.183 1.449 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.211 2.180 -7.739 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.013 3.567 -6.687 1.00 0.00 H new ATOM 0 HG SER A 21 13.339 4.022 -7.142 1.00 0.00 H new ATOM 346 N VAL A 22 12.763 2.725 -3.629 1.00 0.00 N ATOM 347 CA VAL A 22 13.255 3.625 -2.564 1.00 0.00 C ATOM 348 C VAL A 22 14.006 2.795 -1.515 1.00 0.00 C ATOM 349 O VAL A 22 15.192 2.961 -1.313 1.00 0.00 O ATOM 350 CB VAL A 22 12.040 4.340 -1.954 1.00 0.00 C ATOM 351 CG1 VAL A 22 10.772 3.529 -2.238 1.00 0.00 C ATOM 352 CG2 VAL A 22 12.204 4.520 -0.438 1.00 0.00 C ATOM 0 H VAL A 22 12.312 1.872 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 22 13.946 4.371 -2.957 1.00 0.00 H new ATOM 0 HB VAL A 22 11.961 5.327 -2.409 1.00 0.00 H new ATOM 0 HG11 VAL A 22 9.910 4.037 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 22 10.634 3.435 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.868 2.537 -1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 22 11.328 5.029 -0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.306 3.543 0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 22 13.094 5.116 -0.237 1.00 0.00 H new ATOM 362 N ILE A 23 13.326 1.903 -0.852 1.00 0.00 N ATOM 363 CA ILE A 23 14.004 1.065 0.175 1.00 0.00 C ATOM 364 C ILE A 23 14.593 -0.177 -0.495 1.00 0.00 C ATOM 365 O ILE A 23 15.624 -0.680 -0.097 1.00 0.00 O ATOM 366 CB ILE A 23 12.993 0.639 1.239 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.602 1.854 2.082 1.00 0.00 C ATOM 368 CG2 ILE A 23 13.620 -0.426 2.139 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.078 1.991 2.107 1.00 0.00 C ATOM 0 H ILE A 23 12.331 1.718 -0.977 1.00 0.00 H new ATOM 0 HA ILE A 23 14.801 1.640 0.645 1.00 0.00 H new ATOM 0 HB ILE A 23 12.105 0.230 0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.984 1.744 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.052 2.757 1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.900 -0.731 2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.901 -1.291 1.538 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.507 -0.017 2.623 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.800 2.857 2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.708 2.121 1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.639 1.093 2.541 1.00 0.00 H new ATOM 381 N LYS A 24 13.945 -0.674 -1.514 1.00 0.00 N ATOM 382 CA LYS A 24 14.467 -1.883 -2.210 1.00 0.00 C ATOM 383 C LYS A 24 14.909 -2.918 -1.175 1.00 0.00 C ATOM 384 O LYS A 24 16.061 -3.299 -1.116 1.00 0.00 O ATOM 385 CB LYS A 24 15.662 -1.490 -3.082 1.00 0.00 C ATOM 386 CG LYS A 24 15.701 -2.378 -4.328 1.00 0.00 C ATOM 387 CD LYS A 24 16.302 -3.738 -3.967 1.00 0.00 C ATOM 388 CE LYS A 24 17.080 -4.285 -5.165 1.00 0.00 C ATOM 389 NZ LYS A 24 18.296 -4.915 -4.577 1.00 0.00 N ATOM 0 H LYS A 24 13.078 -0.295 -1.894 1.00 0.00 H new ATOM 0 HA LYS A 24 13.683 -2.310 -2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.585 -0.442 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.588 -1.597 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.695 -2.507 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.295 -1.902 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.962 -3.639 -3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.512 -4.434 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.488 -5.012 -5.722 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.345 -3.489 -5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.882 -5.314 -5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.842 -4.198 -4.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.013 -5.673 -3.924 1.00 0.00 H new ATOM 403 N ALA A 25 14.001 -3.380 -0.358 1.00 0.00 N ATOM 404 CA ALA A 25 14.370 -4.390 0.672 1.00 0.00 C ATOM 405 C ALA A 25 13.178 -4.630 1.601 1.00 0.00 C ATOM 406 O ALA A 25 13.133 -4.004 2.648 1.00 0.00 O ATOM 407 CB ALA A 25 15.557 -3.876 1.489 1.00 0.00 C ATOM 408 OXT ALA A 25 12.329 -5.432 1.250 1.00 0.00 O ATOM 0 H ALA A 25 13.020 -3.101 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 25 14.644 -5.325 0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.827 -4.615 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 25 16.407 -3.705 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.284 -2.941 1.979 1.00 0.00 H new TER 414 ALA A 25