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+ 170:sc= -0.152 (180deg=-0.482) USER MOD Single : A 12 ASN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.178 X(o=-0.18,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 85:sc= 0.127 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 180:sc=-0.00647 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -26.007 -12.669 14.531 1.00 0.00 N ATOM 60 CA PRO A 6 -24.929 -13.576 14.958 1.00 0.00 C ATOM 61 C PRO A 6 -25.309 -15.039 14.760 1.00 0.00 C ATOM 62 O PRO A 6 -24.452 -15.922 14.785 1.00 0.00 O ATOM 63 CB PRO A 6 -24.718 -13.222 16.429 1.00 0.00 C ATOM 64 CG PRO A 6 -26.000 -12.593 16.855 1.00 0.00 C ATOM 65 CD PRO A 6 -26.503 -11.856 15.639 1.00 0.00 C ATOM 0 HA PRO A 6 -24.018 -13.455 14.372 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.496 -14.109 17.022 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -23.880 -12.537 16.555 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.717 -13.345 17.184 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.845 -11.912 17.692 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.591 -11.785 15.632 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.117 -10.838 15.596 1.00 0.00 H new ATOM 73 N ALA A 7 -26.597 -15.286 14.531 1.00 0.00 N ATOM 74 CA ALA A 7 -27.095 -16.630 14.289 1.00 0.00 C ATOM 75 C ALA A 7 -26.451 -17.186 13.028 1.00 0.00 C ATOM 76 O ALA A 7 -26.214 -18.388 12.907 1.00 0.00 O ATOM 77 CB ALA A 7 -28.608 -16.582 14.112 1.00 0.00 C ATOM 0 H ALA A 7 -27.317 -14.563 14.509 1.00 0.00 H new ATOM 0 HA ALA A 7 -26.849 -17.272 15.135 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -28.985 -17.588 13.930 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -29.067 -16.180 15.015 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -28.855 -15.943 13.264 1.00 0.00 H new ATOM 83 N LYS A 8 -26.179 -16.288 12.087 1.00 0.00 N ATOM 84 CA LYS A 8 -25.570 -16.649 10.814 1.00 0.00 C ATOM 85 C LYS A 8 -24.201 -17.294 11.028 1.00 0.00 C ATOM 86 O LYS A 8 -23.735 -18.074 10.197 1.00 0.00 O ATOM 87 CB LYS A 8 -25.443 -15.396 9.942 1.00 0.00 C ATOM 88 CG LYS A 8 -24.309 -14.485 10.418 1.00 0.00 C ATOM 89 CD LYS A 8 -23.042 -14.706 9.592 1.00 0.00 C ATOM 90 CE LYS A 8 -21.911 -13.763 10.012 1.00 0.00 C ATOM 91 NZ LYS A 8 -21.998 -13.409 11.458 1.00 0.00 N ATOM 0 H LYS A 8 -26.374 -15.292 12.186 1.00 0.00 H new ATOM 0 HA LYS A 8 -26.205 -17.378 10.310 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -25.264 -15.690 8.908 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -26.383 -14.845 9.958 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.619 -13.443 10.342 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.100 -14.679 11.470 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.713 -15.739 9.703 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.267 -14.555 8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.949 -14.235 9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.953 -12.854 9.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -21.131 -12.912 11.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.820 -12.791 11.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -22.104 -14.276 12.022 1.00 0.00 H new ATOM 105 N ALA A 9 -23.559 -16.957 12.143 1.00 0.00 N ATOM 106 CA ALA A 9 -22.236 -17.493 12.464 1.00 0.00 C ATOM 107 C ALA A 9 -22.192 -19.003 12.252 1.00 0.00 C ATOM 108 O ALA A 9 -21.133 -19.568 11.978 1.00 0.00 O ATOM 109 CB ALA A 9 -21.878 -17.162 13.910 1.00 0.00 C ATOM 0 H ALA A 9 -23.933 -16.314 12.842 1.00 0.00 H new ATOM 0 HA ALA A 9 -21.509 -17.032 11.796 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -20.892 -17.564 14.142 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -21.870 -16.080 14.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -22.617 -17.605 14.578 1.00 0.00 H new ATOM 115 N ALA A 10 -23.343 -19.654 12.383 1.00 0.00 N ATOM 116 CA ALA A 10 -23.427 -21.101 12.208 1.00 0.00 C ATOM 117 C ALA A 10 -23.230 -21.479 10.743 1.00 0.00 C ATOM 118 O ALA A 10 -22.358 -22.283 10.413 1.00 0.00 O ATOM 119 CB ALA A 10 -24.781 -21.607 12.698 1.00 0.00 C ATOM 0 H ALA A 10 -24.230 -19.204 12.609 1.00 0.00 H new ATOM 0 HA ALA A 10 -22.635 -21.567 12.795 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -24.836 -22.687 12.564 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -24.899 -21.366 13.754 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -25.577 -21.130 12.126 1.00 0.00 H new ATOM 125 N PHE A 11 -24.045 -20.896 9.870 1.00 0.00 N ATOM 126 CA PHE A 11 -23.961 -21.172 8.439 1.00 0.00 C ATOM 127 C PHE A 11 -22.600 -20.756 7.893 1.00 0.00 C ATOM 128 O PHE A 11 -22.019 -21.447 7.056 1.00 0.00 O ATOM 129 CB PHE A 11 -25.068 -20.419 7.698 1.00 0.00 C ATOM 130 CG PHE A 11 -25.184 -20.791 6.225 1.00 0.00 C ATOM 131 CD1 PHE A 11 -24.473 -21.870 5.712 1.00 0.00 C ATOM 132 CD2 PHE A 11 -26.008 -20.051 5.381 1.00 0.00 C ATOM 133 CE1 PHE A 11 -24.582 -22.204 4.372 1.00 0.00 C ATOM 134 CE2 PHE A 11 -26.114 -20.390 4.042 1.00 0.00 C ATOM 135 CZ PHE A 11 -25.402 -21.464 3.539 1.00 0.00 C ATOM 0 H PHE A 11 -24.772 -20.229 10.128 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.087 -22.244 8.284 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -26.021 -20.616 8.189 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -24.883 -19.348 7.779 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -23.833 -22.450 6.361 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -26.565 -19.212 5.771 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -24.027 -23.042 3.978 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -26.754 -19.815 3.389 1.00 0.00 H new ATOM 0 HZ PHE A 11 -25.486 -21.725 2.494 1.00 0.00 H new ATOM 145 N ASN A 12 -22.102 -19.618 8.365 1.00 0.00 N ATOM 146 CA ASN A 12 -20.813 -19.100 7.920 1.00 0.00 C ATOM 147 C ASN A 12 -19.671 -20.001 8.378 1.00 0.00 C ATOM 148 O ASN A 12 -18.588 -19.984 7.793 1.00 0.00 O ATOM 149 CB ASN A 12 -20.603 -17.691 8.466 1.00 0.00 C ATOM 150 CG ASN A 12 -19.649 -16.915 7.567 1.00 0.00 C ATOM 151 OD1 ASN A 12 -18.541 -16.567 7.976 1.00 0.00 O ATOM 152 ND2 ASN A 12 -20.080 -16.643 6.341 1.00 0.00 N ATOM 0 H ASN A 12 -22.573 -19.035 9.057 1.00 0.00 H new ATOM 0 HA ASN A 12 -20.816 -19.075 6.830 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -21.559 -17.171 8.529 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -20.201 -17.741 9.478 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -19.485 -16.125 5.694 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -21.006 -16.952 6.046 1.00 0.00 H new ATOM 159 N SER A 13 -19.909 -20.783 9.427 1.00 0.00 N ATOM 160 CA SER A 13 -18.884 -21.679 9.950 1.00 0.00 C ATOM 161 C SER A 13 -19.083 -23.094 9.428 1.00 0.00 C ATOM 162 O SER A 13 -18.129 -23.740 8.995 1.00 0.00 O ATOM 163 CB SER A 13 -18.912 -21.680 11.471 1.00 0.00 C ATOM 164 OG SER A 13 -17.603 -21.870 11.988 1.00 0.00 O ATOM 0 H SER A 13 -20.797 -20.814 9.928 1.00 0.00 H new ATOM 0 HA SER A 13 -17.913 -21.318 9.610 1.00 0.00 H new ATOM 0 HB2 SER A 13 -19.321 -20.737 11.835 1.00 0.00 H new ATOM 0 HB3 SER A 13 -19.570 -22.472 11.829 1.00 0.00 H new ATOM 0 HG SER A 13 -17.635 -21.867 12.967 1.00 0.00 H new ATOM 170 N LEU A 14 -20.322 -23.580 9.468 1.00 0.00 N ATOM 171 CA LEU A 14 -20.623 -24.928 8.989 1.00 0.00 C ATOM 172 C LEU A 14 -20.062 -25.117 7.585 1.00 0.00 C ATOM 173 O LEU A 14 -19.740 -26.232 7.177 1.00 0.00 O ATOM 174 CB LEU A 14 -22.134 -25.175 9.002 1.00 0.00 C ATOM 175 CG LEU A 14 -22.464 -26.666 8.889 1.00 0.00 C ATOM 176 CD1 LEU A 14 -21.664 -27.494 9.897 1.00 0.00 C ATOM 177 CD2 LEU A 14 -23.964 -26.914 9.070 1.00 0.00 C ATOM 0 H LEU A 14 -21.128 -23.066 9.824 1.00 0.00 H new ATOM 0 HA LEU A 14 -20.153 -25.652 9.655 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -22.560 -24.777 9.923 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -22.598 -24.636 8.176 1.00 0.00 H new ATOM 0 HG LEU A 14 -22.179 -26.985 7.886 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -21.923 -28.547 9.789 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -20.598 -27.361 9.712 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -21.901 -27.164 10.908 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -24.169 -27.981 8.985 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -24.275 -26.562 10.054 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -24.517 -26.376 8.301 1.00 0.00 H new ATOM 189 N GLN A 15 -19.932 -24.011 6.859 1.00 0.00 N ATOM 190 CA GLN A 15 -19.391 -24.037 5.505 1.00 0.00 C ATOM 191 C GLN A 15 -17.866 -24.054 5.554 1.00 0.00 C ATOM 192 O GLN A 15 -17.211 -24.565 4.645 1.00 0.00 O ATOM 193 CB GLN A 15 -19.874 -22.812 4.732 1.00 0.00 C ATOM 194 CG GLN A 15 -19.739 -23.017 3.227 1.00 0.00 C ATOM 195 CD GLN A 15 -19.507 -21.682 2.532 1.00 0.00 C ATOM 196 OE1 GLN A 15 -18.682 -21.578 1.625 1.00 0.00 O ATOM 197 NE2 GLN A 15 -20.237 -20.657 2.958 1.00 0.00 N ATOM 0 H GLN A 15 -20.195 -23.082 7.188 1.00 0.00 H new ATOM 0 HA GLN A 15 -19.739 -24.938 4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -20.916 -22.609 4.981 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -19.298 -21.938 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -18.910 -23.693 3.018 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.641 -23.488 2.835 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.910 -20.789 3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.125 -19.738 2.530 1.00 0.00 H new ATOM 206 N ALA A 16 -17.308 -23.487 6.621 1.00 0.00 N ATOM 207 CA ALA A 16 -15.863 -23.426 6.803 1.00 0.00 C ATOM 208 C ALA A 16 -15.317 -24.781 7.232 1.00 0.00 C ATOM 209 O ALA A 16 -14.255 -25.207 6.780 1.00 0.00 O ATOM 210 CB ALA A 16 -15.527 -22.375 7.859 1.00 0.00 C ATOM 0 H ALA A 16 -17.842 -23.060 7.378 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.401 -23.153 5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.447 -22.329 7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.893 -21.402 7.533 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.001 -22.643 8.803 1.00 0.00 H new ATOM 216 N SER A 17 -16.049 -25.447 8.114 1.00 0.00 N ATOM 217 CA SER A 17 -15.651 -26.756 8.627 1.00 0.00 C ATOM 218 C SER A 17 -15.188 -27.676 7.500 1.00 0.00 C ATOM 219 O SER A 17 -14.390 -28.586 7.722 1.00 0.00 O ATOM 220 CB SER A 17 -16.818 -27.399 9.367 1.00 0.00 C ATOM 221 OG SER A 17 -17.275 -26.544 10.405 1.00 0.00 O ATOM 0 H SER A 17 -16.930 -25.101 8.494 1.00 0.00 H new ATOM 0 HA SER A 17 -14.816 -26.610 9.313 1.00 0.00 H new ATOM 0 HB2 SER A 17 -17.631 -27.603 8.670 1.00 0.00 H new ATOM 0 HB3 SER A 17 -16.509 -28.357 9.785 1.00 0.00 H new ATOM 0 HG SER A 17 -18.026 -26.968 10.871 1.00 0.00 H new ATOM 227 N ALA A 18 -15.700 -27.446 6.296 1.00 0.00 N ATOM 228 CA ALA A 18 -15.340 -28.271 5.146 1.00 0.00 C ATOM 229 C ALA A 18 -14.290 -27.584 4.278 1.00 0.00 C ATOM 230 O ALA A 18 -13.238 -28.156 3.993 1.00 0.00 O ATOM 231 CB ALA A 18 -16.584 -28.569 4.314 1.00 0.00 C ATOM 0 H ALA A 18 -16.363 -26.699 6.090 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.915 -29.204 5.518 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -16.310 -29.185 3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -17.312 -29.102 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.020 -27.633 3.964 1.00 0.00 H new ATOM 237 N THR A 19 -14.591 -26.366 3.837 1.00 0.00 N ATOM 238 CA THR A 19 -13.682 -25.612 2.972 1.00 0.00 C ATOM 239 C THR A 19 -12.443 -25.112 3.719 1.00 0.00 C ATOM 240 O THR A 19 -11.561 -24.503 3.114 1.00 0.00 O ATOM 241 CB THR A 19 -14.422 -24.429 2.359 1.00 0.00 C ATOM 242 OG1 THR A 19 -15.697 -24.842 1.895 1.00 0.00 O ATOM 243 CG2 THR A 19 -13.619 -23.817 1.215 1.00 0.00 C ATOM 0 H THR A 19 -15.457 -25.878 4.063 1.00 0.00 H new ATOM 0 HA THR A 19 -13.339 -26.291 2.191 1.00 0.00 H new ATOM 0 HB THR A 19 -14.551 -23.668 3.129 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.340 -24.809 2.634 1.00 0.00 H new ATOM 0 HG21 THR A 19 -14.169 -22.975 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.656 -23.471 1.591 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.458 -24.568 0.441 1.00 0.00 H new ATOM 251 N GLU A 20 -12.374 -25.353 5.024 1.00 0.00 N ATOM 252 CA GLU A 20 -11.241 -24.909 5.824 1.00 0.00 C ATOM 253 C GLU A 20 -9.933 -25.515 5.325 1.00 0.00 C ATOM 254 O GLU A 20 -8.878 -24.889 5.418 1.00 0.00 O ATOM 255 CB GLU A 20 -11.461 -25.302 7.280 1.00 0.00 C ATOM 256 CG GLU A 20 -11.954 -24.123 8.114 1.00 0.00 C ATOM 257 CD GLU A 20 -12.121 -24.543 9.568 1.00 0.00 C ATOM 258 OE1 GLU A 20 -12.331 -25.748 9.819 1.00 0.00 O ATOM 259 OE2 GLU A 20 -12.042 -23.666 10.454 1.00 0.00 O ATOM 0 H GLU A 20 -13.091 -25.854 5.549 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.168 -23.825 5.735 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.187 -26.114 7.332 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.529 -25.680 7.700 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.246 -23.298 8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.904 -23.761 7.721 1.00 0.00 H new ATOM 266 N TYR A 21 -9.993 -26.741 4.819 1.00 0.00 N ATOM 267 CA TYR A 21 -8.799 -27.423 4.340 1.00 0.00 C ATOM 268 C TYR A 21 -8.641 -27.282 2.829 1.00 0.00 C ATOM 269 O TYR A 21 -7.575 -26.905 2.343 1.00 0.00 O ATOM 270 CB TYR A 21 -8.881 -28.896 4.721 1.00 0.00 C ATOM 271 CG TYR A 21 -8.987 -29.108 6.211 1.00 0.00 C ATOM 272 CD1 TYR A 21 -7.855 -29.036 7.004 1.00 0.00 C ATOM 273 CD2 TYR A 21 -10.218 -29.375 6.787 1.00 0.00 C ATOM 274 CE1 TYR A 21 -7.954 -29.230 8.372 1.00 0.00 C ATOM 275 CE2 TYR A 21 -10.315 -29.569 8.154 1.00 0.00 C ATOM 276 CZ TYR A 21 -9.183 -29.495 8.940 1.00 0.00 C ATOM 277 OH TYR A 21 -9.280 -29.689 10.300 1.00 0.00 O ATOM 0 H TYR A 21 -10.854 -27.281 4.730 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.927 -26.963 4.806 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.745 -29.346 4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.998 -29.413 4.347 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.894 -28.829 6.556 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.102 -29.432 6.169 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.072 -29.174 8.992 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.274 -29.778 8.604 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.214 -29.864 10.540 1.00 0.00 H new ATOM 287 N ILE A 22 -9.698 -27.584 2.085 1.00 0.00 N ATOM 288 CA ILE A 22 -9.667 -27.491 0.637 1.00 0.00 C ATOM 289 C ILE A 22 -9.156 -26.114 0.208 1.00 0.00 C ATOM 290 O ILE A 22 -8.626 -25.956 -0.892 1.00 0.00 O ATOM 291 CB ILE A 22 -11.082 -27.744 0.098 1.00 0.00 C ATOM 292 CG1 ILE A 22 -11.499 -29.213 0.288 1.00 0.00 C ATOM 293 CG2 ILE A 22 -11.210 -27.346 -1.368 1.00 0.00 C ATOM 294 CD1 ILE A 22 -12.943 -29.442 -0.179 1.00 0.00 C ATOM 0 H ILE A 22 -10.591 -27.897 2.467 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.988 -28.239 0.229 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.757 -27.114 0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.825 -29.861 -0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.405 -29.488 1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -12.226 -27.541 -1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.987 -26.285 -1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.508 -27.927 -1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -13.211 -30.488 -0.033 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.617 -28.811 0.400 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -13.028 -29.190 -1.236 1.00 0.00 H new ATOM 306 N GLY A 23 -9.319 -25.125 1.080 1.00 0.00 N ATOM 307 CA GLY A 23 -8.873 -23.768 0.787 1.00 0.00 C ATOM 308 C GLY A 23 -7.404 -23.585 1.143 1.00 0.00 C ATOM 309 O GLY A 23 -6.556 -23.445 0.263 1.00 0.00 O ATOM 0 H GLY A 23 -9.756 -25.237 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.024 -23.553 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.478 -23.054 1.347 1.00 0.00 H new ATOM 313 N TYR A 24 -7.110 -23.573 2.439 1.00 0.00 N ATOM 314 CA TYR A 24 -5.745 -23.392 2.913 1.00 0.00 C ATOM 315 C TYR A 24 -5.330 -24.523 3.853 1.00 0.00 C ATOM 316 O TYR A 24 -4.745 -24.275 4.908 1.00 0.00 O ATOM 317 CB TYR A 24 -5.622 -22.055 3.630 1.00 0.00 C ATOM 318 CG TYR A 24 -6.844 -21.693 4.434 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.449 -22.638 5.239 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.354 -20.410 4.370 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.567 -22.301 5.983 1.00 0.00 C ATOM 322 CE2 TYR A 24 -8.471 -20.072 5.114 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.073 -21.018 5.917 1.00 0.00 C ATOM 324 OH TYR A 24 -10.183 -20.681 6.657 1.00 0.00 O ATOM 0 H TYR A 24 -7.801 -23.687 3.180 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.081 -23.408 2.049 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -4.756 -22.084 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -5.435 -21.272 2.895 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.050 -23.640 5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -6.881 -19.671 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.042 -23.039 6.613 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -8.870 -19.070 5.066 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.409 -19.741 6.498 1.00 0.00 H new ATOM 334 N ALA A 25 -5.632 -25.762 3.471 1.00 0.00 N ATOM 335 CA ALA A 25 -5.284 -26.925 4.291 1.00 0.00 C ATOM 336 C ALA A 25 -3.828 -26.852 4.735 1.00 0.00 C ATOM 337 O ALA A 25 -3.526 -26.933 5.925 1.00 0.00 O ATOM 338 CB ALA A 25 -5.511 -28.219 3.502 1.00 0.00 C ATOM 0 H ALA A 25 -6.115 -25.988 2.602 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.925 -26.922 5.172 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.248 -29.075 4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.559 -28.289 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.887 -28.214 2.608 1.00 0.00 H new ATOM 344 N TRP A 26 -2.928 -26.704 3.768 1.00 0.00 N ATOM 345 CA TRP A 26 -1.505 -26.627 4.049 1.00 0.00 C ATOM 346 C TRP A 26 -1.219 -25.521 5.057 1.00 0.00 C ATOM 347 O TRP A 26 -0.478 -25.724 6.019 1.00 0.00 O ATOM 348 CB TRP A 26 -0.744 -26.375 2.754 1.00 0.00 C ATOM 349 CG TRP A 26 -0.141 -27.627 2.191 1.00 0.00 C ATOM 350 CD1 TRP A 26 -0.264 -28.092 0.910 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.681 -28.583 2.894 1.00 0.00 C ATOM 352 NE1 TRP A 26 0.431 -29.264 0.799 1.00 0.00 N ATOM 353 CE2 TRP A 26 1.017 -29.593 1.983 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.163 -28.680 4.200 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.806 -30.674 2.341 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.953 -29.760 4.567 1.00 0.00 C ATOM 357 CH2 TRP A 26 2.273 -30.749 3.645 1.00 0.00 C ATOM 0 H TRP A 26 -3.164 -26.635 2.778 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.175 -27.572 4.480 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.419 -25.938 2.018 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.045 -25.645 2.936 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.819 -27.612 0.117 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.501 -29.817 -0.055 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.922 -27.916 4.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.052 -31.441 1.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.323 -29.833 5.579 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.890 -31.583 3.946 1.00 0.00 H new ATOM 368 N ALA A 27 -1.815 -24.354 4.838 1.00 0.00 N ATOM 369 CA ALA A 27 -1.625 -23.221 5.739 1.00 0.00 C ATOM 370 C ALA A 27 -2.192 -23.550 7.113 1.00 0.00 C ATOM 371 O ALA A 27 -1.529 -23.351 8.131 1.00 0.00 O ATOM 372 CB ALA A 27 -2.307 -21.981 5.173 1.00 0.00 C ATOM 0 H ALA A 27 -2.432 -24.167 4.047 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.558 -23.020 5.836 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.159 -21.142 5.853 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.876 -21.741 4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.374 -22.172 5.060 1.00 0.00 H new ATOM 378 N MET A 28 -3.419 -24.069 7.138 1.00 0.00 N ATOM 379 CA MET A 28 -4.065 -24.440 8.390 1.00 0.00 C ATOM 380 C MET A 28 -3.155 -25.380 9.166 1.00 0.00 C ATOM 381 O MET A 28 -3.048 -25.292 10.390 1.00 0.00 O ATOM 382 CB MET A 28 -5.405 -25.129 8.098 1.00 0.00 C ATOM 383 CG MET A 28 -6.533 -24.697 9.041 1.00 0.00 C ATOM 384 SD MET A 28 -5.992 -24.440 10.745 1.00 0.00 S ATOM 385 CE MET A 28 -6.603 -22.776 11.052 1.00 0.00 C ATOM 0 H MET A 28 -3.982 -24.241 6.305 1.00 0.00 H new ATOM 0 HA MET A 28 -4.251 -23.545 8.984 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.699 -24.914 7.071 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.273 -26.208 8.173 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.975 -23.774 8.666 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.317 -25.455 9.028 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.345 -22.475 12.067 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.148 -22.085 10.342 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.686 -22.758 10.932 1.00 0.00 H new ATOM 395 N VAL A 29 -2.486 -26.267 8.439 1.00 0.00 N ATOM 396 CA VAL A 29 -1.563 -27.215 9.047 1.00 0.00 C ATOM 397 C VAL A 29 -0.368 -26.458 9.608 1.00 0.00 C ATOM 398 O VAL A 29 -0.065 -26.549 10.798 1.00 0.00 O ATOM 399 CB VAL A 29 -1.104 -28.235 8.004 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.042 -29.165 8.583 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.291 -29.040 7.483 1.00 0.00 C ATOM 0 H VAL A 29 -2.566 -26.349 7.425 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.063 -27.748 9.856 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.662 -27.690 7.170 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.268 -29.881 7.822 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.820 -28.579 8.903 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.454 -29.700 9.438 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.945 -29.760 6.742 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.763 -29.569 8.311 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.014 -28.366 7.024 1.00 0.00 H new ATOM 411 N VAL A 30 0.294 -25.692 8.746 1.00 0.00 N ATOM 412 CA VAL A 30 1.446 -24.896 9.154 1.00 0.00 C ATOM 413 C VAL A 30 1.070 -24.037 10.354 1.00 0.00 C ATOM 414 O VAL A 30 1.844 -23.899 11.302 1.00 0.00 O ATOM 415 CB VAL A 30 1.903 -24.019 7.989 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.987 -23.036 8.430 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.406 -24.882 6.835 1.00 0.00 C ATOM 0 H VAL A 30 0.052 -25.606 7.759 1.00 0.00 H new ATOM 0 HA VAL A 30 2.267 -25.555 9.437 1.00 0.00 H new ATOM 0 HB VAL A 30 1.044 -23.443 7.647 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.292 -22.426 7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.596 -22.392 9.217 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.847 -23.588 8.808 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.727 -24.241 6.014 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.247 -25.487 7.173 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.603 -25.535 6.492 1.00 0.00 H new ATOM 427 N VAL A 31 -0.133 -23.475 10.310 1.00 0.00 N ATOM 428 CA VAL A 31 -0.631 -22.645 11.397 1.00 0.00 C ATOM 429 C VAL A 31 -0.578 -23.447 12.697 1.00 0.00 C ATOM 430 O VAL A 31 0.120 -23.079 13.643 1.00 0.00 O ATOM 431 CB VAL A 31 -2.066 -22.183 11.062 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.978 -22.135 12.292 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.029 -20.811 10.389 1.00 0.00 C ATOM 0 H VAL A 31 -0.782 -23.581 9.530 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.014 -21.756 11.523 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.487 -22.923 10.381 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.973 -21.804 11.995 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.044 -23.129 12.735 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.567 -21.438 13.023 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.045 -20.493 10.156 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.567 -20.088 11.062 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.448 -20.873 9.469 1.00 0.00 H new ATOM 443 N ILE A 32 -1.324 -24.545 12.726 1.00 0.00 N ATOM 444 CA ILE A 32 -1.377 -25.412 13.892 1.00 0.00 C ATOM 445 C ILE A 32 0.029 -25.893 14.251 1.00 0.00 C ATOM 446 O ILE A 32 0.380 -25.980 15.428 1.00 0.00 O ATOM 447 CB ILE A 32 -2.315 -26.587 13.592 1.00 0.00 C ATOM 448 CG1 ILE A 32 -3.769 -26.123 13.644 1.00 0.00 C ATOM 449 CG2 ILE A 32 -2.099 -27.755 14.557 1.00 0.00 C ATOM 450 CD1 ILE A 32 -4.729 -27.267 13.329 1.00 0.00 C ATOM 0 H ILE A 32 -1.904 -24.856 11.947 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.765 -24.866 14.752 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.083 -26.945 12.589 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.990 -25.722 14.633 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.920 -25.312 12.931 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.785 -28.565 14.307 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.072 -28.110 14.474 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.286 -27.423 15.578 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.756 -26.903 13.374 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.523 -27.650 12.329 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.595 -28.066 14.058 1.00 0.00 H new ATOM 462 N VAL A 33 0.834 -26.200 13.235 1.00 0.00 N ATOM 463 CA VAL A 33 2.192 -26.664 13.453 1.00 0.00 C ATOM 464 C VAL A 33 2.943 -25.679 14.343 1.00 0.00 C ATOM 465 O VAL A 33 3.704 -26.080 15.225 1.00 0.00 O ATOM 466 CB VAL A 33 2.904 -26.820 12.112 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.365 -27.194 12.319 1.00 0.00 C ATOM 468 CG2 VAL A 33 2.204 -27.871 11.253 1.00 0.00 C ATOM 0 H VAL A 33 0.564 -26.134 12.254 1.00 0.00 H new ATOM 0 HA VAL A 33 2.166 -27.632 13.953 1.00 0.00 H new ATOM 0 HB VAL A 33 2.864 -25.863 11.592 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.854 -27.300 11.351 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.863 -26.413 12.893 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.426 -28.137 12.862 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.725 -27.969 10.301 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.213 -28.830 11.772 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.173 -27.566 11.073 1.00 0.00 H new ATOM 478 N GLY A 34 2.720 -24.390 14.111 1.00 0.00 N ATOM 479 CA GLY A 34 3.371 -23.347 14.897 1.00 0.00 C ATOM 480 C GLY A 34 3.042 -23.511 16.373 1.00 0.00 C ATOM 481 O GLY A 34 3.859 -23.201 17.241 1.00 0.00 O ATOM 0 H GLY A 34 2.094 -24.042 13.385 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.450 -23.393 14.751 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.045 -22.366 14.552 1.00 0.00 H new ATOM 485 N ALA A 35 1.840 -24.004 16.651 1.00 0.00 N ATOM 486 CA ALA A 35 1.396 -24.218 18.023 1.00 0.00 C ATOM 487 C ALA A 35 2.100 -25.429 18.620 1.00 0.00 C ATOM 488 O ALA A 35 2.337 -25.491 19.826 1.00 0.00 O ATOM 489 CB ALA A 35 -0.116 -24.427 18.053 1.00 0.00 C ATOM 0 H ALA A 35 1.154 -24.263 15.942 1.00 0.00 H new ATOM 0 HA ALA A 35 1.646 -23.338 18.616 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.441 -24.586 19.081 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.613 -23.546 17.648 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.375 -25.298 17.452 1.00 0.00 H new ATOM 495 N THR A 36 2.436 -26.391 17.766 1.00 0.00 N ATOM 496 CA THR A 36 3.118 -27.604 18.202 1.00 0.00 C ATOM 497 C THR A 36 4.447 -27.250 18.859 1.00 0.00 C ATOM 498 O THR A 36 4.792 -27.784 19.913 1.00 0.00 O ATOM 499 CB THR A 36 3.352 -28.525 17.009 1.00 0.00 C ATOM 500 OG1 THR A 36 2.149 -28.679 16.273 1.00 0.00 O ATOM 501 CG2 THR A 36 3.865 -29.888 17.463 1.00 0.00 C ATOM 0 H THR A 36 2.246 -26.353 16.765 1.00 0.00 H new ATOM 0 HA THR A 36 2.493 -28.120 18.931 1.00 0.00 H new ATOM 0 HB THR A 36 4.110 -28.071 16.370 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.307 -29.270 15.508 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.024 -30.525 16.593 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.807 -29.763 17.998 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.132 -30.351 18.123 1.00 0.00 H new