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= -0.062 (180deg=-0.325) USER MOD Single : A 12 ASN : amide:sc= 0.301 K(o=0.3,f=-0.66) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.919 X(o=-0.92,f=-0.45) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 107:sc= 1.14 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= 0.00105 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -3.359 -3.406 -11.643 1.00 0.00 N ATOM 60 CA PRO A 6 -3.842 -4.536 -10.841 1.00 0.00 C ATOM 61 C PRO A 6 -4.492 -5.581 -11.742 1.00 0.00 C ATOM 62 O PRO A 6 -4.694 -6.728 -11.345 1.00 0.00 O ATOM 63 CB PRO A 6 -4.872 -3.912 -9.908 1.00 0.00 C ATOM 64 CG PRO A 6 -5.336 -2.684 -10.617 1.00 0.00 C ATOM 65 CD PRO A 6 -4.178 -2.203 -11.440 1.00 0.00 C ATOM 0 HA PRO A 6 -3.045 -5.046 -10.300 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.700 -4.596 -9.719 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.433 -3.668 -8.941 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.197 -2.903 -11.249 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.650 -1.920 -9.905 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.511 -1.782 -12.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.619 -1.422 -10.924 1.00 0.00 H new ATOM 73 N ALA A 7 -4.814 -5.161 -12.968 1.00 0.00 N ATOM 74 CA ALA A 7 -5.440 -6.029 -13.951 1.00 0.00 C ATOM 75 C ALA A 7 -4.458 -7.099 -14.417 1.00 0.00 C ATOM 76 O ALA A 7 -4.861 -8.209 -14.767 1.00 0.00 O ATOM 77 CB ALA A 7 -5.914 -5.196 -15.143 1.00 0.00 C ATOM 0 H ALA A 7 -4.646 -4.211 -13.300 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.297 -6.523 -13.493 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.383 -5.849 -15.879 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.636 -4.453 -14.804 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.061 -4.692 -15.597 1.00 0.00 H new ATOM 83 N LYS A 8 -3.170 -6.764 -14.420 1.00 0.00 N ATOM 84 CA LYS A 8 -2.139 -7.707 -14.846 1.00 0.00 C ATOM 85 C LYS A 8 -1.845 -8.709 -13.735 1.00 0.00 C ATOM 86 O LYS A 8 -1.395 -9.824 -13.996 1.00 0.00 O ATOM 87 CB LYS A 8 -0.864 -6.956 -15.226 1.00 0.00 C ATOM 88 CG LYS A 8 -0.205 -6.319 -14.006 1.00 0.00 C ATOM 89 CD LYS A 8 1.194 -6.890 -13.773 1.00 0.00 C ATOM 90 CE LYS A 8 1.949 -6.129 -12.679 1.00 0.00 C ATOM 91 NZ LYS A 8 1.018 -5.516 -11.687 1.00 0.00 N ATOM 0 H LYS A 8 -2.816 -5.851 -14.134 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.503 -8.250 -15.719 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.164 -7.643 -15.702 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.100 -6.184 -15.958 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.142 -5.240 -14.145 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.822 -6.491 -13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.115 -7.941 -13.495 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.762 -6.848 -14.702 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.630 -6.809 -12.167 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.560 -5.349 -13.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.562 -5.157 -10.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.503 -4.730 -12.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.339 -6.233 -11.359 1.00 0.00 H new ATOM 105 N ALA A 9 -2.101 -8.305 -12.495 1.00 0.00 N ATOM 106 CA ALA A 9 -1.863 -9.167 -11.341 1.00 0.00 C ATOM 107 C ALA A 9 -2.845 -10.332 -11.333 1.00 0.00 C ATOM 108 O ALA A 9 -2.500 -11.445 -10.936 1.00 0.00 O ATOM 109 CB ALA A 9 -2.003 -8.363 -10.054 1.00 0.00 C ATOM 0 H ALA A 9 -2.474 -7.385 -12.262 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.850 -9.565 -11.408 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.824 -9.013 -9.198 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.276 -7.551 -10.051 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.009 -7.949 -9.991 1.00 0.00 H new ATOM 115 N ALA A 10 -4.071 -10.069 -11.773 1.00 0.00 N ATOM 116 CA ALA A 10 -5.107 -11.095 -11.814 1.00 0.00 C ATOM 117 C ALA A 10 -4.609 -12.329 -12.556 1.00 0.00 C ATOM 118 O ALA A 10 -4.941 -13.457 -12.197 1.00 0.00 O ATOM 119 CB ALA A 10 -6.356 -10.548 -12.500 1.00 0.00 C ATOM 0 H ALA A 10 -4.372 -9.153 -12.107 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.353 -11.379 -10.791 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.125 -11.321 -12.526 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.727 -9.686 -11.946 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.109 -10.247 -13.518 1.00 0.00 H new ATOM 125 N PHE A 11 -3.814 -12.106 -13.597 1.00 0.00 N ATOM 126 CA PHE A 11 -3.274 -13.200 -14.397 1.00 0.00 C ATOM 127 C PHE A 11 -2.284 -14.024 -13.582 1.00 0.00 C ATOM 128 O PHE A 11 -2.303 -15.255 -13.630 1.00 0.00 O ATOM 129 CB PHE A 11 -2.591 -12.644 -15.649 1.00 0.00 C ATOM 130 CG PHE A 11 -2.272 -13.701 -16.699 1.00 0.00 C ATOM 131 CD1 PHE A 11 -2.687 -15.017 -16.526 1.00 0.00 C ATOM 132 CD2 PHE A 11 -1.559 -13.352 -17.842 1.00 0.00 C ATOM 133 CE1 PHE A 11 -2.393 -15.971 -17.486 1.00 0.00 C ATOM 134 CE2 PHE A 11 -1.268 -14.312 -18.798 1.00 0.00 C ATOM 135 CZ PHE A 11 -1.684 -15.618 -18.621 1.00 0.00 C ATOM 0 H PHE A 11 -3.529 -11.177 -13.907 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.097 -13.849 -14.698 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.234 -11.885 -16.095 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.667 -12.146 -15.356 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.240 -15.296 -15.641 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.232 -12.332 -17.984 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.717 -16.992 -17.349 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.714 -14.039 -19.684 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.456 -16.363 -19.369 1.00 0.00 H new ATOM 145 N ASN A 12 -1.415 -13.345 -12.839 1.00 0.00 N ATOM 146 CA ASN A 12 -0.414 -14.022 -12.019 1.00 0.00 C ATOM 147 C ASN A 12 -0.974 -14.406 -10.647 1.00 0.00 C ATOM 148 O ASN A 12 -0.258 -14.971 -9.821 1.00 0.00 O ATOM 149 CB ASN A 12 0.804 -13.119 -11.845 1.00 0.00 C ATOM 150 CG ASN A 12 2.054 -13.957 -11.614 1.00 0.00 C ATOM 151 OD1 ASN A 12 2.899 -14.086 -12.500 1.00 0.00 O ATOM 152 ND2 ASN A 12 2.173 -14.529 -10.421 1.00 0.00 N ATOM 0 H ASN A 12 -1.383 -12.327 -12.787 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.125 -14.940 -12.531 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.933 -12.497 -12.731 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.649 -12.445 -11.002 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.990 -15.102 -10.210 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.448 -14.395 -9.716 1.00 0.00 H new ATOM 159 N SER A 13 -2.250 -14.107 -10.401 1.00 0.00 N ATOM 160 CA SER A 13 -2.874 -14.438 -9.124 1.00 0.00 C ATOM 161 C SER A 13 -3.711 -15.701 -9.258 1.00 0.00 C ATOM 162 O SER A 13 -3.817 -16.491 -8.319 1.00 0.00 O ATOM 163 CB SER A 13 -3.748 -13.285 -8.650 1.00 0.00 C ATOM 164 OG SER A 13 -3.660 -13.146 -7.239 1.00 0.00 O ATOM 0 H SER A 13 -2.866 -13.639 -11.066 1.00 0.00 H new ATOM 0 HA SER A 13 -2.088 -14.611 -8.389 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.434 -12.360 -9.133 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.784 -13.462 -8.941 1.00 0.00 H new ATOM 0 HG SER A 13 -4.225 -12.400 -6.948 1.00 0.00 H new ATOM 170 N LEU A 14 -4.301 -15.890 -10.435 1.00 0.00 N ATOM 171 CA LEU A 14 -5.129 -17.065 -10.700 1.00 0.00 C ATOM 172 C LEU A 14 -4.389 -18.333 -10.289 1.00 0.00 C ATOM 173 O LEU A 14 -5.007 -19.346 -9.959 1.00 0.00 O ATOM 174 CB LEU A 14 -5.501 -17.125 -12.181 1.00 0.00 C ATOM 175 CG LEU A 14 -6.672 -18.078 -12.422 1.00 0.00 C ATOM 176 CD1 LEU A 14 -7.974 -17.501 -11.870 1.00 0.00 C ATOM 177 CD2 LEU A 14 -6.824 -18.408 -13.911 1.00 0.00 C ATOM 0 H LEU A 14 -4.222 -15.245 -11.221 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.044 -16.989 -10.113 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.763 -16.127 -12.533 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.638 -17.451 -12.762 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.453 -19.003 -11.889 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.789 -18.200 -12.056 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.873 -17.337 -10.797 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.190 -16.553 -12.363 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.665 -19.088 -14.049 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.004 -17.490 -14.471 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.912 -18.881 -14.274 1.00 0.00 H new ATOM 189 N GLN A 15 -3.062 -18.264 -10.304 1.00 0.00 N ATOM 190 CA GLN A 15 -2.227 -19.402 -9.928 1.00 0.00 C ATOM 191 C GLN A 15 -1.953 -19.393 -8.424 1.00 0.00 C ATOM 192 O GLN A 15 -1.840 -20.447 -7.800 1.00 0.00 O ATOM 193 CB GLN A 15 -0.905 -19.360 -10.696 1.00 0.00 C ATOM 194 CG GLN A 15 -0.448 -20.760 -11.104 1.00 0.00 C ATOM 195 CD GLN A 15 -1.528 -21.469 -11.917 1.00 0.00 C ATOM 196 OE1 GLN A 15 -1.764 -22.664 -11.741 1.00 0.00 O ATOM 197 NE2 GLN A 15 -2.186 -20.737 -12.812 1.00 0.00 N ATOM 0 H GLN A 15 -2.539 -17.430 -10.573 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.760 -20.319 -10.181 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.019 -18.740 -11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.139 -18.892 -10.078 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.468 -20.692 -11.690 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.214 -21.345 -10.214 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.961 -19.749 -12.928 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.916 -21.164 -13.382 1.00 0.00 H new ATOM 206 N ALA A 16 -1.841 -18.196 -7.849 1.00 0.00 N ATOM 207 CA ALA A 16 -1.573 -18.045 -6.422 1.00 0.00 C ATOM 208 C ALA A 16 -2.811 -18.368 -5.597 1.00 0.00 C ATOM 209 O ALA A 16 -2.736 -19.087 -4.601 1.00 0.00 O ATOM 210 CB ALA A 16 -1.121 -16.616 -6.133 1.00 0.00 C ATOM 0 H ALA A 16 -1.932 -17.314 -8.353 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.784 -18.744 -6.145 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.922 -16.506 -5.067 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.213 -16.401 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.905 -15.919 -6.429 1.00 0.00 H new ATOM 216 N SER A 17 -3.945 -17.822 -6.010 1.00 0.00 N ATOM 217 CA SER A 17 -5.205 -18.038 -5.305 1.00 0.00 C ATOM 218 C SER A 17 -5.572 -19.517 -5.289 1.00 0.00 C ATOM 219 O SER A 17 -6.036 -20.042 -4.277 1.00 0.00 O ATOM 220 CB SER A 17 -6.318 -17.236 -5.969 1.00 0.00 C ATOM 221 OG SER A 17 -7.086 -16.554 -4.989 1.00 0.00 O ATOM 0 H SER A 17 -4.021 -17.224 -6.833 1.00 0.00 H new ATOM 0 HA SER A 17 -5.083 -17.702 -4.275 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.890 -16.519 -6.670 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.960 -17.901 -6.546 1.00 0.00 H new ATOM 0 HG SER A 17 -7.796 -16.041 -5.428 1.00 0.00 H new ATOM 227 N ALA A 18 -5.370 -20.183 -6.420 1.00 0.00 N ATOM 228 CA ALA A 18 -5.689 -21.603 -6.548 1.00 0.00 C ATOM 229 C ALA A 18 -5.110 -22.403 -5.385 1.00 0.00 C ATOM 230 O ALA A 18 -5.685 -23.408 -4.968 1.00 0.00 O ATOM 231 CB ALA A 18 -5.139 -22.138 -7.867 1.00 0.00 C ATOM 0 H ALA A 18 -4.985 -19.762 -7.266 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.773 -21.713 -6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.379 -23.197 -7.958 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.587 -21.591 -8.697 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.057 -22.008 -7.889 1.00 0.00 H new ATOM 237 N THR A 19 -3.966 -21.963 -4.873 1.00 0.00 N ATOM 238 CA THR A 19 -3.306 -22.654 -3.766 1.00 0.00 C ATOM 239 C THR A 19 -4.222 -22.747 -2.549 1.00 0.00 C ATOM 240 O THR A 19 -4.291 -23.789 -1.896 1.00 0.00 O ATOM 241 CB THR A 19 -2.014 -21.933 -3.395 1.00 0.00 C ATOM 242 OG1 THR A 19 -1.537 -21.190 -4.506 1.00 0.00 O ATOM 243 CG2 THR A 19 -0.952 -22.928 -2.937 1.00 0.00 C ATOM 0 H THR A 19 -3.475 -21.133 -5.205 1.00 0.00 H new ATOM 0 HA THR A 19 -3.072 -23.668 -4.091 1.00 0.00 H new ATOM 0 HB THR A 19 -2.224 -21.251 -2.571 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.689 -20.234 -4.350 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.039 -22.392 -2.677 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.315 -23.471 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.743 -23.633 -3.742 1.00 0.00 H new ATOM 251 N GLU A 20 -4.917 -21.656 -2.238 1.00 0.00 N ATOM 252 CA GLU A 20 -5.815 -21.622 -1.090 1.00 0.00 C ATOM 253 C GLU A 20 -7.095 -22.424 -1.342 1.00 0.00 C ATOM 254 O GLU A 20 -7.937 -22.543 -0.452 1.00 0.00 O ATOM 255 CB GLU A 20 -6.174 -20.178 -0.765 1.00 0.00 C ATOM 256 CG GLU A 20 -5.377 -19.661 0.422 1.00 0.00 C ATOM 257 CD GLU A 20 -5.916 -20.247 1.721 1.00 0.00 C ATOM 258 OE1 GLU A 20 -5.782 -21.472 1.921 1.00 0.00 O ATOM 259 OE2 GLU A 20 -6.470 -19.480 2.537 1.00 0.00 O ATOM 0 H GLU A 20 -4.875 -20.784 -2.766 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.296 -22.079 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.983 -19.550 -1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.240 -20.107 -0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.326 -19.925 0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.430 -18.573 0.457 1.00 0.00 H new ATOM 266 N TYR A 21 -7.250 -22.967 -2.549 1.00 0.00 N ATOM 267 CA TYR A 21 -8.442 -23.742 -2.884 1.00 0.00 C ATOM 268 C TYR A 21 -8.111 -25.226 -3.008 1.00 0.00 C ATOM 269 O TYR A 21 -8.972 -26.079 -2.797 1.00 0.00 O ATOM 270 CB TYR A 21 -9.045 -23.231 -4.188 1.00 0.00 C ATOM 271 CG TYR A 21 -10.100 -22.176 -3.965 1.00 0.00 C ATOM 272 CD1 TYR A 21 -11.326 -22.526 -3.426 1.00 0.00 C ATOM 273 CD2 TYR A 21 -9.844 -20.856 -4.295 1.00 0.00 C ATOM 274 CE1 TYR A 21 -12.294 -21.559 -3.217 1.00 0.00 C ATOM 275 CE2 TYR A 21 -10.812 -19.889 -4.085 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.032 -20.245 -3.548 1.00 0.00 C ATOM 277 OH TYR A 21 -12.994 -19.283 -3.338 1.00 0.00 O ATOM 0 H TYR A 21 -6.570 -22.885 -3.305 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.167 -23.620 -2.080 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.253 -22.821 -4.814 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.482 -24.067 -4.734 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.528 -23.555 -3.168 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.889 -20.581 -4.716 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.251 -21.832 -2.797 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.613 -18.859 -4.341 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.651 -18.410 -3.623 1.00 0.00 H new ATOM 287 N ILE A 22 -6.865 -25.530 -3.352 1.00 0.00 N ATOM 288 CA ILE A 22 -6.428 -26.904 -3.504 1.00 0.00 C ATOM 289 C ILE A 22 -6.255 -27.552 -2.132 1.00 0.00 C ATOM 290 O ILE A 22 -6.366 -28.770 -1.994 1.00 0.00 O ATOM 291 CB ILE A 22 -5.105 -26.914 -4.284 1.00 0.00 C ATOM 292 CG1 ILE A 22 -5.319 -26.480 -5.742 1.00 0.00 C ATOM 293 CG2 ILE A 22 -4.436 -28.280 -4.229 1.00 0.00 C ATOM 294 CD1 ILE A 22 -3.987 -26.431 -6.507 1.00 0.00 C ATOM 0 H ILE A 22 -6.139 -24.836 -3.531 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.175 -27.477 -4.053 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.441 -26.194 -3.805 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.999 -27.174 -6.235 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.792 -25.498 -5.767 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.503 -28.251 -4.791 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.227 -28.541 -3.192 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.099 -29.028 -4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.170 -26.121 -7.536 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.317 -25.718 -6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.528 -27.420 -6.502 1.00 0.00 H new ATOM 306 N GLY A 23 -5.982 -26.734 -1.120 1.00 0.00 N ATOM 307 CA GLY A 23 -5.794 -27.237 0.237 1.00 0.00 C ATOM 308 C GLY A 23 -5.634 -26.089 1.228 1.00 0.00 C ATOM 309 O GLY A 23 -4.516 -25.709 1.574 1.00 0.00 O ATOM 0 H GLY A 23 -5.886 -25.723 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.648 -27.852 0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.913 -27.878 0.272 1.00 0.00 H new ATOM 313 N TYR A 24 -6.757 -25.542 1.684 1.00 0.00 N ATOM 314 CA TYR A 24 -6.736 -24.439 2.638 1.00 0.00 C ATOM 315 C TYR A 24 -6.501 -24.950 4.056 1.00 0.00 C ATOM 316 O TYR A 24 -6.114 -24.187 4.940 1.00 0.00 O ATOM 317 CB TYR A 24 -8.044 -23.661 2.570 1.00 0.00 C ATOM 318 CG TYR A 24 -9.251 -24.553 2.535 1.00 0.00 C ATOM 319 CD1 TYR A 24 -9.511 -25.396 3.594 1.00 0.00 C ATOM 320 CD2 TYR A 24 -10.099 -24.526 1.446 1.00 0.00 C ATOM 321 CE1 TYR A 24 -10.623 -26.220 3.567 1.00 0.00 C ATOM 322 CE2 TYR A 24 -11.211 -25.349 1.415 1.00 0.00 C ATOM 323 CZ TYR A 24 -11.470 -26.192 2.476 1.00 0.00 C ATOM 324 OH TYR A 24 -12.575 -27.011 2.447 1.00 0.00 O ATOM 0 H TYR A 24 -7.691 -25.844 1.409 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.913 -23.775 2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.113 -22.999 3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.039 -23.029 1.682 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.847 -25.414 4.445 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.895 -23.863 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.828 -26.882 4.395 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.874 -25.331 0.563 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.066 -26.868 1.611 1.00 0.00 H new ATOM 334 N ALA A 25 -6.731 -26.244 4.271 1.00 0.00 N ATOM 335 CA ALA A 25 -6.539 -26.845 5.587 1.00 0.00 C ATOM 336 C ALA A 25 -5.062 -27.133 5.824 1.00 0.00 C ATOM 337 O ALA A 25 -4.605 -27.184 6.967 1.00 0.00 O ATOM 338 CB ALA A 25 -7.346 -28.140 5.696 1.00 0.00 C ATOM 0 H ALA A 25 -7.050 -26.894 3.552 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.888 -26.144 6.345 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.196 -28.580 6.682 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.404 -27.922 5.553 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.014 -28.841 4.931 1.00 0.00 H new ATOM 344 N TRP A 26 -4.315 -27.315 4.739 1.00 0.00 N ATOM 345 CA TRP A 26 -2.889 -27.590 4.828 1.00 0.00 C ATOM 346 C TRP A 26 -2.156 -26.367 5.362 1.00 0.00 C ATOM 347 O TRP A 26 -1.255 -26.484 6.194 1.00 0.00 O ATOM 348 CB TRP A 26 -2.350 -27.967 3.452 1.00 0.00 C ATOM 349 CG TRP A 26 -2.201 -29.448 3.277 1.00 0.00 C ATOM 350 CD1 TRP A 26 -2.844 -30.232 2.359 1.00 0.00 C ATOM 351 CD2 TRP A 26 -1.356 -30.332 4.044 1.00 0.00 C ATOM 352 NE1 TRP A 26 -2.440 -31.526 2.525 1.00 0.00 N ATOM 353 CE2 TRP A 26 -1.536 -31.625 3.539 1.00 0.00 C ATOM 354 CE3 TRP A 26 -0.465 -30.154 5.106 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -0.865 -32.720 4.059 1.00 0.00 C ATOM 356 CZ3 TRP A 26 0.212 -31.246 5.632 1.00 0.00 C ATOM 357 CH2 TRP A 26 0.013 -32.519 5.112 1.00 0.00 C ATOM 0 H TRP A 26 -4.677 -27.276 3.786 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.727 -28.423 5.513 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.021 -27.580 2.685 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.383 -27.488 3.301 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.555 -29.885 1.624 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.771 -32.312 1.965 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.303 -29.168 5.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.023 -33.708 3.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 0.900 -31.105 6.453 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.547 -33.359 5.532 1.00 0.00 H new ATOM 368 N ALA A 27 -2.553 -25.192 4.884 1.00 0.00 N ATOM 369 CA ALA A 27 -1.941 -23.941 5.318 1.00 0.00 C ATOM 370 C ALA A 27 -2.165 -23.741 6.809 1.00 0.00 C ATOM 371 O ALA A 27 -1.312 -23.191 7.506 1.00 0.00 O ATOM 372 CB ALA A 27 -2.537 -22.769 4.540 1.00 0.00 C ATOM 0 H ALA A 27 -3.297 -25.080 4.195 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.869 -23.987 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.074 -21.839 4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.352 -22.908 3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.611 -22.723 4.718 1.00 0.00 H new ATOM 378 N MET A 28 -3.313 -24.201 7.300 1.00 0.00 N ATOM 379 CA MET A 28 -3.640 -24.080 8.709 1.00 0.00 C ATOM 380 C MET A 28 -2.731 -25.000 9.509 1.00 0.00 C ATOM 381 O MET A 28 -2.209 -24.622 10.558 1.00 0.00 O ATOM 382 CB MET A 28 -5.108 -24.460 8.928 1.00 0.00 C ATOM 383 CG MET A 28 -5.585 -24.200 10.358 1.00 0.00 C ATOM 384 SD MET A 28 -5.045 -22.610 11.018 1.00 0.00 S ATOM 385 CE MET A 28 -6.177 -21.493 10.176 1.00 0.00 C ATOM 0 H MET A 28 -4.030 -24.661 6.738 1.00 0.00 H new ATOM 0 HA MET A 28 -3.492 -23.052 9.040 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.731 -23.895 8.235 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.244 -25.515 8.692 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.674 -24.244 10.383 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.219 -24.997 11.005 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.969 -20.467 10.480 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.045 -21.586 9.098 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.203 -21.749 10.439 1.00 0.00 H new ATOM 395 N VAL A 29 -2.532 -26.208 8.987 1.00 0.00 N ATOM 396 CA VAL A 29 -1.666 -27.187 9.628 1.00 0.00 C ATOM 397 C VAL A 29 -0.267 -26.605 9.755 1.00 0.00 C ATOM 398 O VAL A 29 0.420 -26.812 10.755 1.00 0.00 O ATOM 399 CB VAL A 29 -1.636 -28.472 8.804 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.633 -29.467 9.382 1.00 0.00 C ATOM 401 CG2 VAL A 29 -3.028 -29.096 8.738 1.00 0.00 C ATOM 0 H VAL A 29 -2.961 -26.530 8.120 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.048 -27.424 10.621 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.319 -28.219 7.792 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.630 -30.374 8.777 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.363 -29.024 9.376 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.914 -29.714 10.406 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.989 -30.011 8.147 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.370 -29.330 9.746 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.720 -28.393 8.274 1.00 0.00 H new ATOM 411 N VAL A 30 0.139 -25.856 8.733 1.00 0.00 N ATOM 412 CA VAL A 30 1.444 -25.214 8.723 1.00 0.00 C ATOM 413 C VAL A 30 1.500 -24.193 9.851 1.00 0.00 C ATOM 414 O VAL A 30 2.543 -23.988 10.473 1.00 0.00 O ATOM 415 CB VAL A 30 1.675 -24.550 7.367 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.907 -23.651 7.387 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.812 -25.609 6.276 1.00 0.00 C ATOM 0 H VAL A 30 -0.422 -25.680 7.899 1.00 0.00 H new ATOM 0 HA VAL A 30 2.232 -25.951 8.878 1.00 0.00 H new ATOM 0 HB VAL A 30 0.809 -23.924 7.151 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.041 -23.195 6.406 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.775 -22.870 8.135 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.787 -24.245 7.634 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.976 -25.122 5.315 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.658 -26.258 6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.900 -26.204 6.230 1.00 0.00 H new ATOM 427 N VAL A 31 0.355 -23.579 10.123 1.00 0.00 N ATOM 428 CA VAL A 31 0.242 -22.600 11.194 1.00 0.00 C ATOM 429 C VAL A 31 0.424 -23.321 12.529 1.00 0.00 C ATOM 430 O VAL A 31 1.221 -22.912 13.373 1.00 0.00 O ATOM 431 CB VAL A 31 -1.129 -21.894 11.087 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.973 -22.041 12.353 1.00 0.00 C ATOM 433 CG2 VAL A 31 -0.938 -20.416 10.759 1.00 0.00 C ATOM 0 H VAL A 31 -0.513 -23.744 9.613 1.00 0.00 H new ATOM 0 HA VAL A 31 1.012 -21.833 11.118 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.673 -22.385 10.280 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.924 -21.525 12.218 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.158 -23.098 12.546 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.440 -21.605 13.198 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.911 -19.931 10.686 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.353 -19.941 11.547 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.413 -20.319 9.809 1.00 0.00 H new ATOM 443 N ILE A 32 -0.329 -24.399 12.694 1.00 0.00 N ATOM 444 CA ILE A 32 -0.281 -25.206 13.901 1.00 0.00 C ATOM 445 C ILE A 32 1.160 -25.619 14.197 1.00 0.00 C ATOM 446 O ILE A 32 1.580 -25.643 15.354 1.00 0.00 O ATOM 447 CB ILE A 32 -1.176 -26.433 13.711 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.649 -26.031 13.734 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.906 -27.502 14.771 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.558 -27.240 13.531 1.00 0.00 C ATOM 0 H ILE A 32 -0.990 -24.737 11.994 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.644 -24.629 14.751 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.938 -26.861 12.737 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.883 -25.553 14.686 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.839 -25.295 12.953 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.561 -28.356 14.601 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.134 -27.824 14.707 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.098 -27.089 15.761 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.600 -26.920 13.553 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.340 -27.701 12.568 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.384 -27.964 14.327 1.00 0.00 H new ATOM 462 N VAL A 33 1.913 -25.942 13.147 1.00 0.00 N ATOM 463 CA VAL A 33 3.298 -26.352 13.298 1.00 0.00 C ATOM 464 C VAL A 33 4.062 -25.339 14.145 1.00 0.00 C ATOM 465 O VAL A 33 4.813 -25.711 15.046 1.00 0.00 O ATOM 466 CB VAL A 33 3.941 -26.493 11.920 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.427 -26.803 12.048 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.241 -27.583 11.114 1.00 0.00 C ATOM 0 H VAL A 33 1.581 -25.926 12.183 1.00 0.00 H new ATOM 0 HA VAL A 33 3.334 -27.315 13.807 1.00 0.00 H new ATOM 0 HB VAL A 33 3.831 -25.545 11.394 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.865 -26.899 11.055 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.922 -25.995 12.586 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.558 -27.737 12.595 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.712 -27.670 10.135 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.321 -28.534 11.641 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.189 -27.325 10.989 1.00 0.00 H new ATOM 478 N GLY A 34 3.861 -24.058 13.856 1.00 0.00 N ATOM 479 CA GLY A 34 4.528 -22.993 14.599 1.00 0.00 C ATOM 480 C GLY A 34 4.107 -23.024 16.060 1.00 0.00 C ATOM 481 O GLY A 34 4.887 -22.684 16.950 1.00 0.00 O ATOM 0 H GLY A 34 3.243 -23.731 13.114 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.609 -23.109 14.523 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.280 -22.026 14.163 1.00 0.00 H new ATOM 485 N ALA A 35 2.868 -23.438 16.303 1.00 0.00 N ATOM 486 CA ALA A 35 2.336 -23.520 17.659 1.00 0.00 C ATOM 487 C ALA A 35 2.916 -24.732 18.377 1.00 0.00 C ATOM 488 O ALA A 35 3.235 -24.668 19.563 1.00 0.00 O ATOM 489 CB ALA A 35 0.815 -23.620 17.617 1.00 0.00 C ATOM 0 H ALA A 35 2.211 -23.723 15.576 1.00 0.00 H new ATOM 0 HA ALA A 35 2.618 -22.619 18.203 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.426 -23.681 18.633 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.406 -22.738 17.124 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.524 -24.513 17.063 1.00 0.00 H new ATOM 495 N THR A 36 3.054 -25.835 17.646 1.00 0.00 N ATOM 496 CA THR A 36 3.600 -27.066 18.210 1.00 0.00 C ATOM 497 C THR A 36 4.914 -26.781 18.924 1.00 0.00 C ATOM 498 O THR A 36 5.159 -27.289 20.019 1.00 0.00 O ATOM 499 CB THR A 36 3.823 -28.091 17.101 1.00 0.00 C ATOM 500 OG1 THR A 36 2.628 -28.267 16.356 1.00 0.00 O ATOM 501 CG2 THR A 36 4.276 -29.427 17.682 1.00 0.00 C ATOM 0 H THR A 36 2.795 -25.901 16.662 1.00 0.00 H new ATOM 0 HA THR A 36 2.888 -27.468 18.931 1.00 0.00 H new ATOM 0 HB THR A 36 4.607 -27.719 16.441 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.779 -28.925 15.645 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.429 -30.142 16.874 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.210 -29.289 18.226 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.513 -29.806 18.362 1.00 0.00 H new