USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 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+ 136:sc= -1.75 (180deg=-5.56!) USER MOD Single : A 4 THR OG1 : rot -57:sc= 0.155 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0571 X(o=-0.057,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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.830 -2.121 10.034 1.00 0.00 N ATOM 2 CA MET A 1 -14.608 -1.535 8.679 1.00 0.00 C ATOM 3 C MET A 1 -15.821 -1.799 7.781 1.00 0.00 C ATOM 4 O MET A 1 -15.713 -2.464 6.770 1.00 0.00 O ATOM 5 CB MET A 1 -13.372 -2.254 8.135 1.00 0.00 C ATOM 6 CG MET A 1 -13.531 -3.764 8.330 1.00 0.00 C ATOM 7 SD MET A 1 -12.739 -4.636 6.956 1.00 0.00 S ATOM 8 CE MET A 1 -13.839 -6.072 6.937 1.00 0.00 C ATOM 0 H1 MET A 1 -13.967 -2.610 10.346 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.060 -1.362 10.707 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.617 -2.799 9.994 1.00 0.00 H new ATOM 0 HA MET A 1 -14.470 -0.454 8.715 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.241 -2.025 7.077 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.478 -1.902 8.650 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.082 -4.069 9.275 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.588 -4.026 8.380 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.529 -6.758 6.148 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.790 -6.581 7.900 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.862 -5.744 6.751 1.00 0.00 H new ATOM 20 N PRO A 2 -16.941 -1.267 8.188 1.00 0.00 N ATOM 21 CA PRO A 2 -18.194 -1.446 7.416 1.00 0.00 C ATOM 22 C PRO A 2 -18.188 -0.559 6.167 1.00 0.00 C ATOM 23 O PRO A 2 -19.116 -0.567 5.383 1.00 0.00 O ATOM 24 CB PRO A 2 -19.280 -1.000 8.390 1.00 0.00 C ATOM 25 CG PRO A 2 -18.597 -0.060 9.334 1.00 0.00 C ATOM 26 CD PRO A 2 -17.143 -0.459 9.394 1.00 0.00 C ATOM 0 HA PRO A 2 -18.335 -2.467 7.062 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.100 -0.507 7.867 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.707 -1.851 8.921 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.699 0.970 8.991 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -19.051 -0.113 10.324 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -16.491 0.414 9.402 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.924 -1.029 10.297 1.00 0.00 H new ATOM 34 N GLY A 3 -17.151 0.207 5.979 1.00 0.00 N ATOM 35 CA GLY A 3 -17.088 1.096 4.783 1.00 0.00 C ATOM 36 C GLY A 3 -15.664 1.625 4.610 1.00 0.00 C ATOM 37 O GLY A 3 -15.454 2.744 4.186 1.00 0.00 O ATOM 0 H GLY A 3 -16.344 0.257 6.601 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -17.393 0.546 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -17.784 1.927 4.898 1.00 0.00 H new ATOM 41 N THR A 4 -14.683 0.828 4.932 1.00 0.00 N ATOM 42 CA THR A 4 -13.272 1.283 4.783 1.00 0.00 C ATOM 43 C THR A 4 -12.387 0.085 4.436 1.00 0.00 C ATOM 44 O THR A 4 -11.343 -0.121 5.022 1.00 0.00 O ATOM 45 CB THR A 4 -12.796 1.908 6.097 1.00 0.00 C ATOM 46 OG1 THR A 4 -11.563 2.581 5.881 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.604 0.812 7.147 1.00 0.00 C ATOM 0 H THR A 4 -14.798 -0.119 5.292 1.00 0.00 H new ATOM 0 HA THR A 4 -13.210 2.024 3.986 1.00 0.00 H new ATOM 0 HB THR A 4 -13.542 2.620 6.451 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.906 1.952 5.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.265 1.259 8.082 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.550 0.297 7.313 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.859 0.098 6.795 1.00 0.00 H new ATOM 55 N ILE A 5 -12.801 -0.710 3.487 1.00 0.00 N ATOM 56 CA ILE A 5 -11.990 -1.899 3.099 1.00 0.00 C ATOM 57 C ILE A 5 -11.074 -1.536 1.928 1.00 0.00 C ATOM 58 O ILE A 5 -9.935 -1.954 1.866 1.00 0.00 O ATOM 59 CB ILE A 5 -12.925 -3.036 2.684 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.886 -3.347 3.835 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.102 -4.284 2.357 1.00 0.00 C ATOM 62 CD1 ILE A 5 -14.910 -4.389 3.380 1.00 0.00 C ATOM 0 H ILE A 5 -13.667 -0.587 2.963 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.382 -2.217 3.946 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.493 -2.736 1.803 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.330 -3.720 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.395 -2.437 4.154 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.770 -5.093 2.062 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.416 -4.063 1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.534 -4.586 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.593 -4.610 4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.474 -3.999 2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.393 -5.302 3.083 1.00 0.00 H new ATOM 74 N LYS A 6 -11.562 -0.760 0.999 1.00 0.00 N ATOM 75 CA LYS A 6 -10.717 -0.371 -0.164 1.00 0.00 C ATOM 76 C LYS A 6 -9.939 0.900 0.180 1.00 0.00 C ATOM 77 O LYS A 6 -8.770 1.028 -0.128 1.00 0.00 O ATOM 78 CB LYS A 6 -11.609 -0.109 -1.380 1.00 0.00 C ATOM 79 CG LYS A 6 -10.890 -0.565 -2.652 1.00 0.00 C ATOM 80 CD LYS A 6 -10.727 0.625 -3.601 1.00 0.00 C ATOM 81 CE LYS A 6 -11.302 0.269 -4.974 1.00 0.00 C ATOM 82 NZ LYS A 6 -10.193 -0.419 -5.690 1.00 0.00 N ATOM 0 H LYS A 6 -12.508 -0.379 0.996 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.020 -1.177 -0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.553 -0.643 -1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.848 0.952 -1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.914 -0.980 -2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.458 -1.357 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.239 1.498 -3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.673 0.887 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.174 -0.379 -4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.624 1.162 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.512 -0.694 -6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.380 0.224 -5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.912 -1.269 -5.160 1.00 0.00 H new ATOM 96 N GLU A 7 -10.579 1.841 0.819 1.00 0.00 N ATOM 97 CA GLU A 7 -9.879 3.104 1.187 1.00 0.00 C ATOM 98 C GLU A 7 -8.684 2.779 2.085 1.00 0.00 C ATOM 99 O GLU A 7 -7.806 3.594 2.285 1.00 0.00 O ATOM 100 CB GLU A 7 -10.848 4.021 1.938 1.00 0.00 C ATOM 101 CG GLU A 7 -10.321 5.457 1.908 1.00 0.00 C ATOM 102 CD GLU A 7 -10.251 5.947 0.461 1.00 0.00 C ATOM 103 OE1 GLU A 7 -11.244 5.818 -0.237 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.205 6.443 0.074 1.00 0.00 O ATOM 0 H GLU A 7 -11.558 1.789 1.102 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.530 3.605 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.836 3.976 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.958 3.685 2.969 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.973 6.107 2.492 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.333 5.502 2.366 1.00 0.00 H new ATOM 111 N ASN A 8 -8.642 1.592 2.626 1.00 0.00 N ATOM 112 CA ASN A 8 -7.504 1.215 3.509 1.00 0.00 C ATOM 113 C ASN A 8 -6.371 0.640 2.659 1.00 0.00 C ATOM 114 O ASN A 8 -5.213 0.946 2.861 1.00 0.00 O ATOM 115 CB ASN A 8 -7.969 0.165 4.520 1.00 0.00 C ATOM 116 CG ASN A 8 -7.073 0.218 5.759 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.347 -0.715 6.038 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.094 1.279 6.518 1.00 0.00 N ATOM 0 H ASN A 8 -9.347 0.867 2.494 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.148 2.097 4.041 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.006 0.349 4.800 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.931 -0.828 4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.501 1.325 7.346 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.704 2.062 6.283 1.00 0.00 H new ATOM 125 N ILE A 9 -6.695 -0.189 1.705 1.00 0.00 N ATOM 126 CA ILE A 9 -5.634 -0.778 0.842 1.00 0.00 C ATOM 127 C ILE A 9 -4.914 0.345 0.093 1.00 0.00 C ATOM 128 O ILE A 9 -3.708 0.335 -0.050 1.00 0.00 O ATOM 129 CB ILE A 9 -6.268 -1.742 -0.162 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.170 -2.729 0.582 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.168 -2.512 -0.894 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.401 -3.338 1.756 1.00 0.00 C ATOM 0 H ILE A 9 -7.647 -0.483 1.486 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.919 -1.322 1.459 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.860 -1.179 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.063 -2.220 0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.503 -3.515 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.619 -3.199 -1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.522 -1.810 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.577 -3.076 -0.173 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.043 -4.041 2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.521 -3.861 1.382 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.090 -2.546 2.437 1.00 0.00 H new ATOM 144 N ILE A 10 -5.644 1.320 -0.379 1.00 0.00 N ATOM 145 CA ILE A 10 -4.996 2.445 -1.109 1.00 0.00 C ATOM 146 C ILE A 10 -3.812 2.955 -0.283 1.00 0.00 C ATOM 147 O ILE A 10 -2.828 3.428 -0.815 1.00 0.00 O ATOM 148 CB ILE A 10 -6.014 3.574 -1.313 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.938 3.221 -2.482 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.286 4.885 -1.626 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.275 3.946 -2.312 1.00 0.00 C ATOM 0 H ILE A 10 -6.658 1.385 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.643 2.104 -2.082 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.599 3.695 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.474 3.508 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.099 2.144 -2.520 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.016 5.681 -1.769 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.627 5.142 -0.797 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.696 4.766 -2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.933 3.695 -3.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.740 3.637 -1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.106 5.023 -2.295 1.00 0.00 H new ATOM 163 N GLY A 11 -3.902 2.861 1.016 1.00 0.00 N ATOM 164 CA GLY A 11 -2.784 3.339 1.877 1.00 0.00 C ATOM 165 C GLY A 11 -1.756 2.220 2.048 1.00 0.00 C ATOM 166 O GLY A 11 -0.569 2.463 2.144 1.00 0.00 O ATOM 0 H GLY A 11 -4.701 2.474 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.314 4.214 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.167 3.647 2.850 1.00 0.00 H new ATOM 170 N VAL A 12 -2.201 0.993 2.086 1.00 0.00 N ATOM 171 CA VAL A 12 -1.248 -0.140 2.250 1.00 0.00 C ATOM 172 C VAL A 12 -0.423 -0.300 0.971 1.00 0.00 C ATOM 173 O VAL A 12 0.754 -0.601 1.014 1.00 0.00 O ATOM 174 CB VAL A 12 -2.027 -1.429 2.520 1.00 0.00 C ATOM 175 CG1 VAL A 12 -1.091 -2.632 2.384 1.00 0.00 C ATOM 176 CG2 VAL A 12 -2.602 -1.389 3.938 1.00 0.00 C ATOM 0 H VAL A 12 -3.183 0.727 2.011 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.583 0.063 3.089 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.840 -1.519 1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.647 -3.549 2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.681 -2.662 1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.277 -2.543 3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.157 -2.307 4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.789 -1.298 4.658 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.270 -0.533 4.036 1.00 0.00 H new ATOM 186 N SER A 13 -1.030 -0.103 -0.168 1.00 0.00 N ATOM 187 CA SER A 13 -0.279 -0.245 -1.447 1.00 0.00 C ATOM 188 C SER A 13 0.601 0.988 -1.660 1.00 0.00 C ATOM 189 O SER A 13 1.745 0.884 -2.055 1.00 0.00 O ATOM 190 CB SER A 13 -1.267 -0.372 -2.607 1.00 0.00 C ATOM 191 OG SER A 13 -1.175 -1.678 -3.161 1.00 0.00 O ATOM 0 H SER A 13 -2.013 0.150 -0.268 1.00 0.00 H new ATOM 0 HA SER A 13 0.347 -1.136 -1.404 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.282 -0.183 -2.258 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.048 0.375 -3.370 1.00 0.00 H new ATOM 0 HG SER A 13 -1.808 -1.764 -3.904 1.00 0.00 H new ATOM 197 N TYR A 14 0.078 2.154 -1.397 1.00 0.00 N ATOM 198 CA TYR A 14 0.886 3.393 -1.581 1.00 0.00 C ATOM 199 C TYR A 14 2.247 3.218 -0.902 1.00 0.00 C ATOM 200 O TYR A 14 3.207 3.885 -1.233 1.00 0.00 O ATOM 201 CB TYR A 14 0.150 4.579 -0.952 1.00 0.00 C ATOM 202 CG TYR A 14 0.052 5.703 -1.955 1.00 0.00 C ATOM 203 CD1 TYR A 14 1.206 6.390 -2.353 1.00 0.00 C ATOM 204 CD2 TYR A 14 -1.193 6.061 -2.486 1.00 0.00 C ATOM 205 CE1 TYR A 14 1.115 7.434 -3.282 1.00 0.00 C ATOM 206 CE2 TYR A 14 -1.284 7.105 -3.415 1.00 0.00 C ATOM 207 CZ TYR A 14 -0.130 7.792 -3.812 1.00 0.00 C ATOM 208 OH TYR A 14 -0.221 8.822 -4.727 1.00 0.00 O ATOM 0 H TYR A 14 -0.874 2.303 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 14 1.032 3.579 -2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.847 4.274 -0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.679 4.918 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.166 6.114 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.083 5.532 -2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.005 7.963 -3.589 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.244 7.380 -3.825 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.156 8.940 -4.995 1.00 0.00 H new ATOM 218 N ASP A 15 2.338 2.325 0.047 1.00 0.00 N ATOM 219 CA ASP A 15 3.636 2.111 0.746 1.00 0.00 C ATOM 220 C ASP A 15 4.395 0.958 0.083 1.00 0.00 C ATOM 221 O ASP A 15 5.515 1.116 -0.359 1.00 0.00 O ATOM 222 CB ASP A 15 3.375 1.770 2.215 1.00 0.00 C ATOM 223 CG ASP A 15 4.669 1.273 2.862 1.00 0.00 C ATOM 224 OD1 ASP A 15 5.124 0.206 2.486 1.00 0.00 O ATOM 225 OD2 ASP A 15 5.183 1.969 3.723 1.00 0.00 O ATOM 0 H ASP A 15 1.570 1.735 0.367 1.00 0.00 H new ATOM 0 HA ASP A 15 4.233 3.021 0.683 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.006 2.649 2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.602 1.006 2.290 1.00 0.00 H new ATOM 230 N GLU A 16 3.794 -0.200 0.010 1.00 0.00 N ATOM 231 CA GLU A 16 4.484 -1.358 -0.623 1.00 0.00 C ATOM 232 C GLU A 16 5.113 -0.905 -1.938 1.00 0.00 C ATOM 233 O GLU A 16 6.214 -1.288 -2.280 1.00 0.00 O ATOM 234 CB GLU A 16 3.467 -2.466 -0.895 1.00 0.00 C ATOM 235 CG GLU A 16 3.910 -3.751 -0.192 1.00 0.00 C ATOM 236 CD GLU A 16 2.684 -4.614 0.112 1.00 0.00 C ATOM 237 OE1 GLU A 16 1.673 -4.055 0.504 1.00 0.00 O ATOM 238 OE2 GLU A 16 2.777 -5.820 -0.052 1.00 0.00 O ATOM 0 H GLU A 16 2.856 -0.392 0.361 1.00 0.00 H new ATOM 0 HA GLU A 16 5.260 -1.736 0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.482 -2.165 -0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.379 -2.638 -1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.608 -4.301 -0.823 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.437 -3.510 0.731 1.00 0.00 H new ATOM 245 N TYR A 17 4.421 -0.082 -2.674 1.00 0.00 N ATOM 246 CA TYR A 17 4.974 0.412 -3.966 1.00 0.00 C ATOM 247 C TYR A 17 6.201 1.281 -3.674 1.00 0.00 C ATOM 248 O TYR A 17 7.286 1.033 -4.160 1.00 0.00 O ATOM 249 CB TYR A 17 3.886 1.225 -4.695 1.00 0.00 C ATOM 250 CG TYR A 17 4.349 2.643 -4.954 1.00 0.00 C ATOM 251 CD1 TYR A 17 5.317 2.893 -5.934 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.812 3.701 -4.214 1.00 0.00 C ATOM 253 CE1 TYR A 17 5.744 4.203 -6.177 1.00 0.00 C ATOM 254 CE2 TYR A 17 4.241 5.012 -4.455 1.00 0.00 C ATOM 255 CZ TYR A 17 5.206 5.263 -5.438 1.00 0.00 C ATOM 256 OH TYR A 17 5.626 6.555 -5.679 1.00 0.00 O ATOM 0 H TYR A 17 3.494 0.271 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 17 5.275 -0.420 -4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.638 0.742 -5.640 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.976 1.240 -4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.734 2.075 -6.502 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.067 3.507 -3.457 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.489 4.396 -6.935 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.828 5.829 -3.883 1.00 0.00 H new ATOM 0 HH TYR A 17 5.152 7.170 -5.081 1.00 0.00 H new ATOM 266 N ARG A 18 6.025 2.297 -2.873 1.00 0.00 N ATOM 267 CA ARG A 18 7.167 3.189 -2.530 1.00 0.00 C ATOM 268 C ARG A 18 8.182 2.416 -1.685 1.00 0.00 C ATOM 269 O ARG A 18 9.204 2.943 -1.305 1.00 0.00 O ATOM 270 CB ARG A 18 6.656 4.393 -1.737 1.00 0.00 C ATOM 271 CG ARG A 18 7.404 5.652 -2.183 1.00 0.00 C ATOM 272 CD ARG A 18 7.161 6.776 -1.175 1.00 0.00 C ATOM 273 NE ARG A 18 6.990 8.066 -1.901 1.00 0.00 N ATOM 274 CZ ARG A 18 8.022 8.838 -2.113 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.579 9.470 -1.116 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.495 8.979 -3.321 1.00 0.00 N ATOM 0 H ARG A 18 5.136 2.548 -2.440 1.00 0.00 H new ATOM 0 HA ARG A 18 7.645 3.535 -3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.585 4.518 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.803 4.228 -0.670 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.471 5.445 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.065 5.958 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.273 6.560 -0.581 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.999 6.845 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 18 6.067 8.346 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.208 9.361 -0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.385 10.073 -1.281 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.059 8.486 -4.100 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.301 9.582 -3.486 1.00 0.00 H new ATOM 290 N TYR A 19 7.897 1.176 -1.382 1.00 0.00 N ATOM 291 CA TYR A 19 8.816 0.353 -0.564 1.00 0.00 C ATOM 292 C TYR A 19 9.257 -0.870 -1.382 1.00 0.00 C ATOM 293 O TYR A 19 10.108 -1.635 -0.975 1.00 0.00 O ATOM 294 CB TYR A 19 8.040 -0.124 0.651 1.00 0.00 C ATOM 295 CG TYR A 19 8.282 0.813 1.802 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.518 1.980 1.928 1.00 0.00 C ATOM 297 CD2 TYR A 19 9.269 0.515 2.743 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.746 2.849 3.002 1.00 0.00 C ATOM 299 CE2 TYR A 19 9.498 1.381 3.817 1.00 0.00 C ATOM 300 CZ TYR A 19 8.736 2.549 3.947 1.00 0.00 C ATOM 301 OH TYR A 19 8.960 3.404 5.006 1.00 0.00 O ATOM 0 H TYR A 19 7.047 0.696 -1.677 1.00 0.00 H new ATOM 0 HA TYR A 19 9.693 0.929 -0.268 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.975 -0.167 0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.349 -1.134 0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.755 2.209 1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.857 -0.385 2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.159 3.750 3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 19 10.261 1.149 4.545 1.00 0.00 H new ATOM 0 HH TYR A 19 9.679 3.047 5.568 1.00 0.00 H new ATOM 311 N ARG A 20 8.648 -1.068 -2.519 1.00 0.00 N ATOM 312 CA ARG A 20 8.971 -2.249 -3.374 1.00 0.00 C ATOM 313 C ARG A 20 10.419 -2.198 -3.888 1.00 0.00 C ATOM 314 O ARG A 20 11.115 -3.194 -3.878 1.00 0.00 O ATOM 315 CB ARG A 20 7.995 -2.267 -4.561 1.00 0.00 C ATOM 316 CG ARG A 20 8.555 -3.122 -5.702 1.00 0.00 C ATOM 317 CD ARG A 20 7.418 -3.907 -6.360 1.00 0.00 C ATOM 318 NE ARG A 20 7.989 -5.001 -7.196 1.00 0.00 N ATOM 319 CZ ARG A 20 8.344 -4.763 -8.429 1.00 0.00 C ATOM 320 NH1 ARG A 20 7.435 -4.584 -9.348 1.00 0.00 N ATOM 321 NH2 ARG A 20 9.609 -4.705 -8.743 1.00 0.00 N ATOM 0 H ARG A 20 7.929 -0.452 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 20 8.870 -3.156 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.031 -2.663 -4.241 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.821 -1.250 -4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.046 -2.487 -6.439 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.310 -3.808 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.760 -4.323 -5.597 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.812 -3.243 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 20 8.102 -5.936 -6.804 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.446 -4.630 -9.103 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.714 -4.398 -10.311 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.320 -4.846 -8.025 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.887 -4.519 -9.707 1.00 0.00 H new ATOM 335 N SER A 21 10.873 -1.073 -4.368 1.00 0.00 N ATOM 336 CA SER A 21 12.262 -1.017 -4.907 1.00 0.00 C ATOM 337 C SER A 21 13.039 0.132 -4.271 1.00 0.00 C ATOM 338 O SER A 21 13.661 0.926 -4.948 1.00 0.00 O ATOM 339 CB SER A 21 12.190 -0.807 -6.414 1.00 0.00 C ATOM 340 OG SER A 21 13.400 -1.253 -7.013 1.00 0.00 O ATOM 0 H SER A 21 10.349 -0.199 -4.411 1.00 0.00 H new ATOM 0 HA SER A 21 12.776 -1.950 -4.676 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.343 -1.354 -6.828 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.028 0.247 -6.638 1.00 0.00 H new ATOM 0 HG SER A 21 13.354 -1.120 -7.983 1.00 0.00 H new ATOM 346 N VAL A 22 12.997 0.232 -2.980 1.00 0.00 N ATOM 347 CA VAL A 22 13.715 1.333 -2.293 1.00 0.00 C ATOM 348 C VAL A 22 14.411 0.798 -1.034 1.00 0.00 C ATOM 349 O VAL A 22 15.498 1.218 -0.691 1.00 0.00 O ATOM 350 CB VAL A 22 12.684 2.393 -1.917 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.391 1.704 -1.507 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.182 3.238 -0.748 1.00 0.00 C ATOM 0 H VAL A 22 12.493 -0.406 -2.364 1.00 0.00 H new ATOM 0 HA VAL A 22 14.477 1.761 -2.944 1.00 0.00 H new ATOM 0 HB VAL A 22 12.518 3.041 -2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.649 2.455 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.017 1.107 -2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.580 1.056 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.432 3.988 -0.496 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.359 2.597 0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.111 3.734 -1.028 1.00 0.00 H new ATOM 362 N ILE A 23 13.790 -0.114 -0.338 1.00 0.00 N ATOM 363 CA ILE A 23 14.415 -0.657 0.900 1.00 0.00 C ATOM 364 C ILE A 23 15.757 -1.307 0.555 1.00 0.00 C ATOM 365 O ILE A 23 16.754 -1.077 1.210 1.00 0.00 O ATOM 366 CB ILE A 23 13.484 -1.696 1.528 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.078 -1.106 1.660 1.00 0.00 C ATOM 368 CG2 ILE A 23 14.000 -2.075 2.916 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.044 -2.188 1.349 1.00 0.00 C ATOM 0 H ILE A 23 12.878 -0.506 -0.573 1.00 0.00 H new ATOM 0 HA ILE A 23 14.581 0.154 1.609 1.00 0.00 H new ATOM 0 HB ILE A 23 13.454 -2.582 0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.926 -0.721 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.958 -0.265 0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.335 -2.815 3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.003 -2.493 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.030 -1.187 3.548 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.041 -1.771 1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.193 -2.552 0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.160 -3.014 2.050 1.00 0.00 H new ATOM 381 N LYS A 24 15.792 -2.113 -0.470 1.00 0.00 N ATOM 382 CA LYS A 24 17.073 -2.771 -0.855 1.00 0.00 C ATOM 383 C LYS A 24 18.162 -1.707 -1.013 1.00 0.00 C ATOM 384 O LYS A 24 18.340 -1.140 -2.073 1.00 0.00 O ATOM 385 CB LYS A 24 16.890 -3.511 -2.182 1.00 0.00 C ATOM 386 CG LYS A 24 18.258 -3.926 -2.728 1.00 0.00 C ATOM 387 CD LYS A 24 18.082 -4.590 -4.095 1.00 0.00 C ATOM 388 CE LYS A 24 17.470 -5.980 -3.911 1.00 0.00 C ATOM 389 NZ LYS A 24 18.500 -6.924 -4.427 1.00 0.00 N ATOM 0 H LYS A 24 14.991 -2.344 -1.057 1.00 0.00 H new ATOM 0 HA LYS A 24 17.364 -3.481 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.263 -4.390 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.379 -2.870 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.906 -3.054 -2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.743 -4.615 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.439 -3.979 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.045 -4.669 -4.600 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.244 -6.176 -2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.535 -6.076 -4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.154 -7.900 -4.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.690 -6.717 -5.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.377 -6.815 -3.879 1.00 0.00 H new ATOM 403 N ALA A 25 18.892 -1.431 0.033 1.00 0.00 N ATOM 404 CA ALA A 25 19.967 -0.404 -0.061 1.00 0.00 C ATOM 405 C ALA A 25 21.307 -1.091 -0.329 1.00 0.00 C ATOM 406 O ALA A 25 21.366 -1.893 -1.246 1.00 0.00 O ATOM 407 CB ALA A 25 20.046 0.374 1.255 1.00 0.00 C ATOM 408 OXT ALA A 25 22.252 -0.804 0.388 1.00 0.00 O ATOM 0 H ALA A 25 18.790 -1.872 0.947 1.00 0.00 H new ATOM 0 HA ALA A 25 19.742 0.284 -0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 25 20.832 1.126 1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 25 19.091 0.864 1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 25 20.271 -0.313 2.071 1.00 0.00 H new TER 414 ALA A 25