USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ 165:sc= -0.0367 (180deg=-0.354) USER MOD Single : A 12 ASN : amide:sc= -0.078 X(o=-0.078,f=-0.45) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 84:sc= 1.39 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 71:sc= 0.713 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -24.666 -49.361 -7.238 1.00 0.00 N ATOM 60 CA PRO A 6 -24.087 -48.364 -8.150 1.00 0.00 C ATOM 61 C PRO A 6 -23.733 -47.077 -7.413 1.00 0.00 C ATOM 62 O PRO A 6 -22.950 -46.264 -7.903 1.00 0.00 O ATOM 63 CB PRO A 6 -25.172 -48.159 -9.207 1.00 0.00 C ATOM 64 CG PRO A 6 -26.432 -48.592 -8.539 1.00 0.00 C ATOM 65 CD PRO A 6 -26.029 -49.726 -7.630 1.00 0.00 C ATOM 0 HA PRO A 6 -23.146 -48.688 -8.595 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.228 -47.117 -9.521 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.973 -48.751 -10.100 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.879 -47.774 -7.974 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.173 -48.917 -9.269 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.690 -49.807 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.058 -50.686 -8.145 1.00 0.00 H new ATOM 73 N ALA A 7 -24.287 -46.922 -6.212 1.00 0.00 N ATOM 74 CA ALA A 7 -24.007 -45.765 -5.377 1.00 0.00 C ATOM 75 C ALA A 7 -22.506 -45.671 -5.139 1.00 0.00 C ATOM 76 O ALA A 7 -21.947 -44.583 -5.002 1.00 0.00 O ATOM 77 CB ALA A 7 -24.725 -45.925 -4.041 1.00 0.00 C ATOM 0 H ALA A 7 -24.936 -47.590 -5.797 1.00 0.00 H new ATOM 0 HA ALA A 7 -24.355 -44.859 -5.872 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -24.518 -45.060 -3.411 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.799 -46.001 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.372 -46.828 -3.544 1.00 0.00 H new ATOM 83 N LYS A 8 -21.866 -46.836 -5.091 1.00 0.00 N ATOM 84 CA LYS A 8 -20.429 -46.933 -4.867 1.00 0.00 C ATOM 85 C LYS A 8 -19.668 -45.948 -5.751 1.00 0.00 C ATOM 86 O LYS A 8 -18.568 -45.516 -5.406 1.00 0.00 O ATOM 87 CB LYS A 8 -19.969 -48.363 -5.150 1.00 0.00 C ATOM 88 CG LYS A 8 -20.057 -48.696 -6.637 1.00 0.00 C ATOM 89 CD LYS A 8 -18.666 -48.797 -7.267 1.00 0.00 C ATOM 90 CE LYS A 8 -18.710 -49.437 -8.658 1.00 0.00 C ATOM 91 NZ LYS A 8 -20.029 -49.227 -9.325 1.00 0.00 N ATOM 0 H LYS A 8 -22.329 -47.737 -5.206 1.00 0.00 H new ATOM 0 HA LYS A 8 -20.218 -46.680 -3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -18.942 -48.490 -4.808 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -20.583 -49.063 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.588 -49.638 -6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -20.636 -47.928 -7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -18.228 -47.801 -7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -18.016 -49.384 -6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.919 -49.015 -9.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.512 -50.505 -8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.943 -49.442 -10.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.739 -49.855 -8.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.325 -48.237 -9.205 1.00 0.00 H new ATOM 105 N ALA A 9 -20.256 -45.600 -6.892 1.00 0.00 N ATOM 106 CA ALA A 9 -19.627 -44.669 -7.823 1.00 0.00 C ATOM 107 C ALA A 9 -19.703 -43.243 -7.289 1.00 0.00 C ATOM 108 O ALA A 9 -18.704 -42.524 -7.269 1.00 0.00 O ATOM 109 CB ALA A 9 -20.313 -44.750 -9.183 1.00 0.00 C ATOM 0 H ALA A 9 -21.166 -45.948 -7.194 1.00 0.00 H new ATOM 0 HA ALA A 9 -18.578 -44.944 -7.932 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -19.838 -44.052 -9.872 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -20.226 -45.763 -9.575 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -21.367 -44.492 -9.075 1.00 0.00 H new ATOM 115 N ALA A 10 -20.895 -42.837 -6.861 1.00 0.00 N ATOM 116 CA ALA A 10 -21.103 -41.493 -6.330 1.00 0.00 C ATOM 117 C ALA A 10 -20.456 -41.351 -4.958 1.00 0.00 C ATOM 118 O ALA A 10 -19.754 -40.375 -4.692 1.00 0.00 O ATOM 119 CB ALA A 10 -22.599 -41.197 -6.234 1.00 0.00 C ATOM 0 H ALA A 10 -21.732 -43.420 -6.871 1.00 0.00 H new ATOM 0 HA ALA A 10 -20.638 -40.777 -7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -22.746 -40.193 -5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -23.048 -41.265 -7.225 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -23.072 -41.922 -5.571 1.00 0.00 H new ATOM 125 N PHE A 11 -20.700 -42.326 -4.088 1.00 0.00 N ATOM 126 CA PHE A 11 -20.144 -42.308 -2.737 1.00 0.00 C ATOM 127 C PHE A 11 -18.634 -42.105 -2.785 1.00 0.00 C ATOM 128 O PHE A 11 -18.042 -41.556 -1.855 1.00 0.00 O ATOM 129 CB PHE A 11 -20.472 -43.623 -2.026 1.00 0.00 C ATOM 130 CG PHE A 11 -20.307 -43.571 -0.512 1.00 0.00 C ATOM 131 CD1 PHE A 11 -19.949 -42.386 0.124 1.00 0.00 C ATOM 132 CD2 PHE A 11 -20.516 -44.719 0.250 1.00 0.00 C ATOM 133 CE1 PHE A 11 -19.804 -42.350 1.500 1.00 0.00 C ATOM 134 CE2 PHE A 11 -20.369 -44.676 1.626 1.00 0.00 C ATOM 135 CZ PHE A 11 -20.014 -43.493 2.251 1.00 0.00 C ATOM 0 H PHE A 11 -21.280 -43.140 -4.294 1.00 0.00 H new ATOM 0 HA PHE A 11 -20.588 -41.479 -2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.499 -43.903 -2.259 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -19.829 -44.409 -2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -19.784 -41.491 -0.458 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.793 -45.644 -0.234 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -19.526 -41.428 1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.532 -45.568 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.901 -43.462 3.325 1.00 0.00 H new ATOM 145 N ASN A 12 -18.014 -42.555 -3.873 1.00 0.00 N ATOM 146 CA ASN A 12 -16.569 -42.427 -4.043 1.00 0.00 C ATOM 147 C ASN A 12 -16.194 -41.063 -4.617 1.00 0.00 C ATOM 148 O ASN A 12 -15.032 -40.821 -4.941 1.00 0.00 O ATOM 149 CB ASN A 12 -16.065 -43.525 -4.971 1.00 0.00 C ATOM 150 CG ASN A 12 -14.598 -43.826 -4.687 1.00 0.00 C ATOM 151 OD1 ASN A 12 -14.204 -44.011 -3.535 1.00 0.00 O ATOM 152 ND2 ASN A 12 -13.789 -43.873 -5.738 1.00 0.00 N ATOM 0 H ASN A 12 -18.490 -43.012 -4.651 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.103 -42.523 -3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.661 -44.427 -4.835 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.186 -43.217 -6.009 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.796 -44.069 -5.609 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.160 -43.713 -6.675 1.00 0.00 H new ATOM 159 N SER A 13 -17.174 -40.172 -4.746 1.00 0.00 N ATOM 160 CA SER A 13 -16.924 -38.840 -5.286 1.00 0.00 C ATOM 161 C SER A 13 -16.752 -37.829 -4.163 1.00 0.00 C ATOM 162 O SER A 13 -15.889 -36.955 -4.229 1.00 0.00 O ATOM 163 CB SER A 13 -18.078 -38.418 -6.186 1.00 0.00 C ATOM 164 OG SER A 13 -17.626 -37.505 -7.176 1.00 0.00 O ATOM 0 H SER A 13 -18.144 -40.348 -4.485 1.00 0.00 H new ATOM 0 HA SER A 13 -16.004 -38.872 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.515 -39.295 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.864 -37.956 -5.588 1.00 0.00 H new ATOM 0 HG SER A 13 -18.378 -37.244 -7.748 1.00 0.00 H new ATOM 170 N LEU A 14 -17.580 -37.948 -3.131 1.00 0.00 N ATOM 171 CA LEU A 14 -17.518 -37.036 -1.991 1.00 0.00 C ATOM 172 C LEU A 14 -16.089 -36.922 -1.476 1.00 0.00 C ATOM 173 O LEU A 14 -15.711 -35.913 -0.883 1.00 0.00 O ATOM 174 CB LEU A 14 -18.445 -37.518 -0.876 1.00 0.00 C ATOM 175 CG LEU A 14 -18.361 -36.606 0.346 1.00 0.00 C ATOM 176 CD1 LEU A 14 -18.905 -35.210 0.031 1.00 0.00 C ATOM 177 CD2 LEU A 14 -19.104 -37.207 1.542 1.00 0.00 C ATOM 0 H LEU A 14 -18.302 -38.665 -3.059 1.00 0.00 H new ATOM 0 HA LEU A 14 -17.848 -36.050 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -19.472 -37.548 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -18.178 -38.536 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 14 -17.308 -36.514 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -18.833 -34.582 0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -18.322 -34.766 -0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -19.948 -35.287 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -19.025 -36.533 2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -20.154 -37.346 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -18.663 -38.170 1.798 1.00 0.00 H new ATOM 189 N GLN A 15 -15.297 -37.962 -1.712 1.00 0.00 N ATOM 190 CA GLN A 15 -13.904 -37.983 -1.279 1.00 0.00 C ATOM 191 C GLN A 15 -13.016 -37.272 -2.297 1.00 0.00 C ATOM 192 O GLN A 15 -11.955 -36.755 -1.950 1.00 0.00 O ATOM 193 CB GLN A 15 -13.439 -39.425 -1.097 1.00 0.00 C ATOM 194 CG GLN A 15 -12.183 -39.496 -0.235 1.00 0.00 C ATOM 195 CD GLN A 15 -11.361 -40.724 -0.602 1.00 0.00 C ATOM 196 OE1 GLN A 15 -10.252 -40.607 -1.123 1.00 0.00 O ATOM 197 NE2 GLN A 15 -11.905 -41.906 -0.331 1.00 0.00 N ATOM 0 H GLN A 15 -15.597 -38.805 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 15 -13.827 -37.459 -0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -14.234 -40.010 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -13.240 -39.871 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.586 -38.595 -0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -12.458 -39.536 0.819 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.827 -41.956 0.102 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.400 -42.763 -0.556 1.00 0.00 H new ATOM 206 N ALA A 16 -13.453 -37.253 -3.555 1.00 0.00 N ATOM 207 CA ALA A 16 -12.695 -36.608 -4.623 1.00 0.00 C ATOM 208 C ALA A 16 -12.685 -35.095 -4.434 1.00 0.00 C ATOM 209 O ALA A 16 -11.771 -34.409 -4.890 1.00 0.00 O ATOM 210 CB ALA A 16 -13.308 -36.957 -5.977 1.00 0.00 C ATOM 0 H ALA A 16 -14.329 -37.678 -3.859 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.667 -36.970 -4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.738 -36.473 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -13.283 -38.037 -6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.341 -36.610 -6.009 1.00 0.00 H new ATOM 216 N SER A 17 -13.709 -34.579 -3.761 1.00 0.00 N ATOM 217 CA SER A 17 -13.819 -33.144 -3.515 1.00 0.00 C ATOM 218 C SER A 17 -12.858 -32.707 -2.413 1.00 0.00 C ATOM 219 O SER A 17 -12.482 -31.538 -2.335 1.00 0.00 O ATOM 220 CB SER A 17 -15.251 -32.794 -3.122 1.00 0.00 C ATOM 221 OG SER A 17 -15.294 -31.520 -2.494 1.00 0.00 O ATOM 0 H SER A 17 -14.474 -35.132 -3.376 1.00 0.00 H new ATOM 0 HA SER A 17 -13.555 -32.616 -4.432 1.00 0.00 H new ATOM 0 HB2 SER A 17 -15.888 -32.792 -4.007 1.00 0.00 H new ATOM 0 HB3 SER A 17 -15.646 -33.553 -2.447 1.00 0.00 H new ATOM 0 HG SER A 17 -16.219 -31.307 -2.248 1.00 0.00 H new ATOM 227 N ALA A 18 -12.467 -33.650 -1.562 1.00 0.00 N ATOM 228 CA ALA A 18 -11.552 -33.360 -0.462 1.00 0.00 C ATOM 229 C ALA A 18 -10.276 -32.708 -0.980 1.00 0.00 C ATOM 230 O ALA A 18 -9.763 -31.763 -0.380 1.00 0.00 O ATOM 231 CB ALA A 18 -11.211 -34.650 0.281 1.00 0.00 C ATOM 0 H ALA A 18 -12.769 -34.623 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.041 -32.666 0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.528 -34.428 1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.124 -35.093 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.737 -35.351 -0.406 1.00 0.00 H new ATOM 237 N THR A 19 -9.764 -33.220 -2.095 1.00 0.00 N ATOM 238 CA THR A 19 -8.539 -32.693 -2.697 1.00 0.00 C ATOM 239 C THR A 19 -8.581 -31.171 -2.784 1.00 0.00 C ATOM 240 O THR A 19 -7.593 -30.497 -2.494 1.00 0.00 O ATOM 241 CB THR A 19 -8.352 -33.281 -4.093 1.00 0.00 C ATOM 242 OG1 THR A 19 -9.126 -34.462 -4.231 1.00 0.00 O ATOM 243 CG2 THR A 19 -6.880 -33.584 -4.366 1.00 0.00 C ATOM 0 H THR A 19 -10.178 -34.002 -2.603 1.00 0.00 H new ATOM 0 HA THR A 19 -7.699 -32.979 -2.063 1.00 0.00 H new ATOM 0 HB THR A 19 -8.689 -32.544 -4.822 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.046 -34.224 -4.469 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.774 -34.002 -5.367 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.300 -32.664 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.514 -34.302 -3.632 1.00 0.00 H new ATOM 251 N GLU A 20 -9.727 -30.635 -3.193 1.00 0.00 N ATOM 252 CA GLU A 20 -9.895 -29.193 -3.331 1.00 0.00 C ATOM 253 C GLU A 20 -9.949 -28.496 -1.969 1.00 0.00 C ATOM 254 O GLU A 20 -10.003 -27.269 -1.903 1.00 0.00 O ATOM 255 CB GLU A 20 -11.174 -28.901 -4.108 1.00 0.00 C ATOM 256 CG GLU A 20 -10.876 -28.585 -5.566 1.00 0.00 C ATOM 257 CD GLU A 20 -10.274 -27.193 -5.696 1.00 0.00 C ATOM 258 OE1 GLU A 20 -9.033 -27.072 -5.619 1.00 0.00 O ATOM 259 OE2 GLU A 20 -11.043 -26.226 -5.878 1.00 0.00 O ATOM 0 H GLU A 20 -10.555 -31.180 -3.435 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.032 -28.804 -3.871 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.842 -29.760 -4.049 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.696 -28.060 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.186 -29.325 -5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.792 -28.648 -6.153 1.00 0.00 H new ATOM 266 N TYR A 21 -9.943 -29.271 -0.885 1.00 0.00 N ATOM 267 CA TYR A 21 -10.000 -28.701 0.457 1.00 0.00 C ATOM 268 C TYR A 21 -8.619 -28.692 1.101 1.00 0.00 C ATOM 269 O TYR A 21 -8.291 -27.786 1.866 1.00 0.00 O ATOM 270 CB TYR A 21 -10.972 -29.500 1.317 1.00 0.00 C ATOM 271 CG TYR A 21 -12.377 -28.961 1.253 1.00 0.00 C ATOM 272 CD1 TYR A 21 -13.243 -29.391 0.260 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.805 -28.032 2.185 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.533 -28.891 0.201 1.00 0.00 C ATOM 275 CE2 TYR A 21 -14.096 -27.535 2.126 1.00 0.00 C ATOM 276 CZ TYR A 21 -14.953 -27.967 1.134 1.00 0.00 C ATOM 277 OH TYR A 21 -16.235 -27.471 1.077 1.00 0.00 O ATOM 0 H TYR A 21 -9.899 -30.290 -0.911 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.349 -27.671 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -10.970 -30.540 0.991 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.629 -29.490 2.352 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -12.912 -30.116 -0.468 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.132 -27.694 2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.208 -29.224 -0.574 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.431 -26.811 2.854 1.00 0.00 H new ATOM 0 HH TYR A 21 -16.371 -26.831 1.807 1.00 0.00 H new ATOM 287 N ILE A 22 -7.811 -29.702 0.792 1.00 0.00 N ATOM 288 CA ILE A 22 -6.473 -29.804 1.342 1.00 0.00 C ATOM 289 C ILE A 22 -5.590 -28.669 0.810 1.00 0.00 C ATOM 290 O ILE A 22 -4.516 -28.408 1.352 1.00 0.00 O ATOM 291 CB ILE A 22 -5.889 -31.178 0.973 1.00 0.00 C ATOM 292 CG1 ILE A 22 -6.599 -32.309 1.737 1.00 0.00 C ATOM 293 CG2 ILE A 22 -4.388 -31.233 1.227 1.00 0.00 C ATOM 294 CD1 ILE A 22 -6.049 -33.684 1.328 1.00 0.00 C ATOM 0 H ILE A 22 -8.066 -30.462 0.161 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.510 -29.711 2.427 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.059 -31.322 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.467 -32.166 2.810 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.670 -32.269 1.539 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.009 -32.218 0.955 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.889 -30.473 0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.191 -31.047 2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.569 -34.464 1.884 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.204 -33.835 0.260 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.983 -33.730 1.550 1.00 0.00 H new ATOM 306 N GLY A 23 -6.041 -27.995 -0.246 1.00 0.00 N ATOM 307 CA GLY A 23 -5.279 -26.894 -0.829 1.00 0.00 C ATOM 308 C GLY A 23 -4.849 -25.908 0.250 1.00 0.00 C ATOM 309 O GLY A 23 -3.679 -25.534 0.335 1.00 0.00 O ATOM 0 H GLY A 23 -6.926 -28.191 -0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.401 -27.285 -1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.884 -26.382 -1.577 1.00 0.00 H new ATOM 313 N TYR A 24 -5.804 -25.494 1.073 1.00 0.00 N ATOM 314 CA TYR A 24 -5.539 -24.555 2.153 1.00 0.00 C ATOM 315 C TYR A 24 -5.035 -25.292 3.397 1.00 0.00 C ATOM 316 O TYR A 24 -4.405 -24.694 4.269 1.00 0.00 O ATOM 317 CB TYR A 24 -6.812 -23.749 2.446 1.00 0.00 C ATOM 318 CG TYR A 24 -7.706 -24.362 3.499 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.345 -24.283 4.828 1.00 0.00 C ATOM 320 CD2 TYR A 24 -8.880 -24.997 3.137 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.155 -24.838 5.802 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.693 -25.553 4.110 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.326 -25.471 5.438 1.00 0.00 C ATOM 324 OH TYR A 24 -10.135 -26.023 6.405 1.00 0.00 O ATOM 0 H TYR A 24 -6.776 -25.797 1.011 1.00 0.00 H new ATOM 0 HA TYR A 24 -4.753 -23.862 1.852 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.528 -22.746 2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.380 -23.640 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.428 -23.787 5.109 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.162 -25.059 2.096 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.872 -24.776 6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.611 -26.049 3.831 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.920 -26.429 5.982 1.00 0.00 H new ATOM 334 N ALA A 25 -5.322 -26.592 3.475 1.00 0.00 N ATOM 335 CA ALA A 25 -4.903 -27.408 4.615 1.00 0.00 C ATOM 336 C ALA A 25 -3.430 -27.175 4.927 1.00 0.00 C ATOM 337 O ALA A 25 -2.997 -27.329 6.069 1.00 0.00 O ATOM 338 CB ALA A 25 -5.140 -28.891 4.319 1.00 0.00 C ATOM 0 H ALA A 25 -5.843 -27.103 2.762 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.496 -27.116 5.482 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.824 -29.488 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.200 -29.059 4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.564 -29.183 3.441 1.00 0.00 H new ATOM 344 N TRP A 26 -2.664 -26.794 3.910 1.00 0.00 N ATOM 345 CA TRP A 26 -1.249 -26.530 4.077 1.00 0.00 C ATOM 346 C TRP A 26 -1.057 -25.381 5.056 1.00 0.00 C ATOM 347 O TRP A 26 -0.264 -25.474 5.993 1.00 0.00 O ATOM 348 CB TRP A 26 -0.645 -26.190 2.724 1.00 0.00 C ATOM 349 CG TRP A 26 -0.213 -27.408 1.962 1.00 0.00 C ATOM 350 CD1 TRP A 26 -0.716 -27.851 0.769 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.813 -28.349 2.343 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.056 -28.993 0.410 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.878 -29.324 1.341 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.681 -28.457 3.431 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.770 -30.383 1.400 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.577 -29.514 3.498 1.00 0.00 C ATOM 357 CH2 TRP A 26 2.622 -30.469 2.491 1.00 0.00 C ATOM 0 H TRP A 26 -3.007 -26.662 2.958 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.748 -27.411 4.477 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.375 -25.636 2.133 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.213 -25.533 2.868 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.505 -27.376 0.204 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.239 -29.525 -0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.655 -27.719 4.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.801 -31.124 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.246 -29.595 4.342 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.326 -31.285 2.558 1.00 0.00 H new ATOM 368 N ALA A 27 -1.807 -24.303 4.845 1.00 0.00 N ATOM 369 CA ALA A 27 -1.740 -23.142 5.724 1.00 0.00 C ATOM 370 C ALA A 27 -2.197 -23.541 7.117 1.00 0.00 C ATOM 371 O ALA A 27 -1.609 -23.132 8.118 1.00 0.00 O ATOM 372 CB ALA A 27 -2.626 -22.023 5.181 1.00 0.00 C ATOM 0 H ALA A 27 -2.467 -24.210 4.073 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.713 -22.780 5.770 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.570 -21.160 5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.284 -21.739 4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.658 -22.371 5.125 1.00 0.00 H new ATOM 378 N MET A 28 -3.241 -24.364 7.171 1.00 0.00 N ATOM 379 CA MET A 28 -3.771 -24.846 8.433 1.00 0.00 C ATOM 380 C MET A 28 -2.681 -25.613 9.167 1.00 0.00 C ATOM 381 O MET A 28 -2.481 -25.436 10.369 1.00 0.00 O ATOM 382 CB MET A 28 -4.970 -25.763 8.160 1.00 0.00 C ATOM 383 CG MET A 28 -6.070 -25.668 9.224 1.00 0.00 C ATOM 384 SD MET A 28 -5.441 -25.453 10.903 1.00 0.00 S ATOM 385 CE MET A 28 -6.974 -25.485 11.845 1.00 0.00 C ATOM 0 H MET A 28 -3.735 -24.710 6.348 1.00 0.00 H new ATOM 0 HA MET A 28 -4.098 -24.008 9.048 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.394 -25.513 7.188 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.622 -26.794 8.100 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.726 -24.832 8.982 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.678 -26.572 9.187 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.752 -25.363 12.905 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.621 -24.673 11.514 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.478 -26.438 11.687 1.00 0.00 H new ATOM 395 N VAL A 29 -1.966 -26.453 8.424 1.00 0.00 N ATOM 396 CA VAL A 29 -0.876 -27.237 8.986 1.00 0.00 C ATOM 397 C VAL A 29 0.155 -26.298 9.594 1.00 0.00 C ATOM 398 O VAL A 29 0.632 -26.515 10.708 1.00 0.00 O ATOM 399 CB VAL A 29 -0.236 -28.091 7.892 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.978 -28.844 8.427 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.257 -29.068 7.314 1.00 0.00 C ATOM 0 H VAL A 29 -2.124 -26.607 7.428 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.261 -27.898 9.763 1.00 0.00 H new ATOM 0 HB VAL A 29 0.101 -27.426 7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.415 -29.444 7.629 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.717 -28.131 8.791 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.670 -29.496 9.244 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.786 -29.669 6.536 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.624 -29.722 8.105 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.092 -28.512 6.887 1.00 0.00 H new ATOM 411 N VAL A 30 0.478 -25.241 8.856 1.00 0.00 N ATOM 412 CA VAL A 30 1.437 -24.244 9.312 1.00 0.00 C ATOM 413 C VAL A 30 0.943 -23.619 10.608 1.00 0.00 C ATOM 414 O VAL A 30 1.705 -23.437 11.557 1.00 0.00 O ATOM 415 CB VAL A 30 1.613 -23.175 8.237 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.470 -22.017 8.743 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.227 -23.779 6.977 1.00 0.00 C ATOM 0 H VAL A 30 0.086 -25.053 7.933 1.00 0.00 H new ATOM 0 HA VAL A 30 2.401 -24.718 9.496 1.00 0.00 H new ATOM 0 HB VAL A 30 0.626 -22.782 7.992 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.577 -21.272 7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.991 -21.562 9.610 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.454 -22.390 9.026 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.345 -23.002 6.221 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.202 -24.205 7.215 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.573 -24.562 6.593 1.00 0.00 H new ATOM 427 N VAL A 31 -0.345 -23.303 10.646 1.00 0.00 N ATOM 428 CA VAL A 31 -0.955 -22.716 11.828 1.00 0.00 C ATOM 429 C VAL A 31 -0.712 -23.640 13.021 1.00 0.00 C ATOM 430 O VAL A 31 -0.137 -23.237 14.032 1.00 0.00 O ATOM 431 CB VAL A 31 -2.458 -22.486 11.558 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.352 -22.985 12.696 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.720 -21.005 11.301 1.00 0.00 C ATOM 0 H VAL A 31 -0.988 -23.445 9.867 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.511 -21.748 12.061 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.714 -23.070 10.674 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.396 -22.796 12.448 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.200 -24.055 12.835 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.097 -22.460 13.616 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.782 -20.851 11.111 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.419 -20.426 12.174 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.146 -20.679 10.434 1.00 0.00 H new ATOM 443 N ILE A 32 -1.158 -24.883 12.882 1.00 0.00 N ATOM 444 CA ILE A 32 -1.002 -25.882 13.928 1.00 0.00 C ATOM 445 C ILE A 32 0.467 -25.983 14.342 1.00 0.00 C ATOM 446 O ILE A 32 0.779 -26.084 15.528 1.00 0.00 O ATOM 447 CB ILE A 32 -1.531 -27.228 13.418 1.00 0.00 C ATOM 448 CG1 ILE A 32 -3.058 -27.224 13.389 1.00 0.00 C ATOM 449 CG2 ILE A 32 -1.024 -28.399 14.267 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.605 -28.548 12.865 1.00 0.00 C ATOM 0 H ILE A 32 -1.634 -25.223 12.047 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.575 -25.592 14.809 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.153 -27.364 12.405 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.443 -27.041 14.392 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.410 -26.407 12.759 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.422 -29.334 13.872 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.065 -28.426 14.236 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.354 -28.271 15.298 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.694 -28.514 12.857 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.239 -28.717 11.852 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.273 -29.360 13.511 1.00 0.00 H new ATOM 462 N VAL A 33 1.367 -25.958 13.360 1.00 0.00 N ATOM 463 CA VAL A 33 2.792 -26.049 13.627 1.00 0.00 C ATOM 464 C VAL A 33 3.202 -25.030 14.685 1.00 0.00 C ATOM 465 O VAL A 33 4.021 -25.320 15.557 1.00 0.00 O ATOM 466 CB VAL A 33 3.572 -25.818 12.336 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.070 -25.823 12.606 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.214 -26.878 11.297 1.00 0.00 C ATOM 0 H VAL A 33 1.129 -25.875 12.372 1.00 0.00 H new ATOM 0 HA VAL A 33 3.019 -27.045 14.007 1.00 0.00 H new ATOM 0 HB VAL A 33 3.297 -24.840 11.941 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.608 -25.657 11.673 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.315 -25.030 13.313 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.361 -26.786 13.026 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.780 -26.697 10.383 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.459 -27.866 11.686 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.147 -26.828 11.079 1.00 0.00 H new ATOM 478 N GLY A 34 2.625 -23.835 14.603 1.00 0.00 N ATOM 479 CA GLY A 34 2.926 -22.771 15.554 1.00 0.00 C ATOM 480 C GLY A 34 2.475 -23.161 16.954 1.00 0.00 C ATOM 481 O GLY A 34 3.157 -22.876 17.939 1.00 0.00 O ATOM 0 H GLY A 34 1.945 -23.579 13.887 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.997 -22.568 15.554 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.428 -21.851 15.249 1.00 0.00 H new ATOM 485 N ALA A 35 1.323 -23.817 17.037 1.00 0.00 N ATOM 486 CA ALA A 35 0.777 -24.251 18.319 1.00 0.00 C ATOM 487 C ALA A 35 1.514 -25.487 18.818 1.00 0.00 C ATOM 488 O ALA A 35 1.817 -25.604 20.005 1.00 0.00 O ATOM 489 CB ALA A 35 -0.711 -24.557 18.175 1.00 0.00 C ATOM 0 H ALA A 35 0.748 -24.061 16.231 1.00 0.00 H new ATOM 0 HA ALA A 35 0.909 -23.448 19.044 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.111 -24.880 19.136 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.237 -23.660 17.846 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.850 -25.349 17.439 1.00 0.00 H new ATOM 495 N THR A 36 1.801 -26.407 17.903 1.00 0.00 N ATOM 496 CA THR A 36 2.506 -27.637 18.248 1.00 0.00 C ATOM 497 C THR A 36 3.875 -27.316 18.832 1.00 0.00 C ATOM 498 O THR A 36 4.215 -27.765 19.926 1.00 0.00 O ATOM 499 CB THR A 36 2.662 -28.509 17.007 1.00 0.00 C ATOM 500 OG1 THR A 36 1.396 -28.735 16.408 1.00 0.00 O ATOM 501 CG2 THR A 36 3.319 -29.839 17.362 1.00 0.00 C ATOM 0 H THR A 36 1.556 -26.324 16.916 1.00 0.00 H new ATOM 0 HA THR A 36 1.925 -28.177 18.995 1.00 0.00 H new ATOM 0 HB THR A 36 3.303 -27.987 16.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.076 -27.905 15.996 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.421 -30.446 16.462 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.305 -29.655 17.789 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.701 -30.367 18.088 1.00 0.00 H new