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+ 167:sc= -0.0311 (180deg=-0.481) USER MOD Single : A 12 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.066) USER MOD Single : A 13 SER OG : rot 17:sc= -1.96! USER MOD Single : A 15 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.073) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.06 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 82:sc= 0.0445 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -27.820 -9.272 5.501 1.00 0.00 N ATOM 60 CA PRO A 6 -27.394 -10.330 4.581 1.00 0.00 C ATOM 61 C PRO A 6 -26.104 -9.929 3.872 1.00 0.00 C ATOM 62 O PRO A 6 -25.418 -10.761 3.278 1.00 0.00 O ATOM 63 CB PRO A 6 -28.545 -10.441 3.589 1.00 0.00 C ATOM 64 CG PRO A 6 -29.209 -9.105 3.620 1.00 0.00 C ATOM 65 CD PRO A 6 -28.999 -8.552 4.999 1.00 0.00 C ATOM 0 HA PRO A 6 -27.186 -11.273 5.086 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.183 -10.679 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.237 -11.233 3.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.781 -8.442 2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.272 -9.196 3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.828 -7.476 4.975 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.869 -8.722 5.633 1.00 0.00 H new ATOM 73 N ALA A 7 -25.787 -8.633 3.944 1.00 0.00 N ATOM 74 CA ALA A 7 -24.590 -8.084 3.325 1.00 0.00 C ATOM 75 C ALA A 7 -23.352 -8.479 4.119 1.00 0.00 C ATOM 76 O ALA A 7 -22.261 -8.613 3.562 1.00 0.00 O ATOM 77 CB ALA A 7 -24.697 -6.559 3.258 1.00 0.00 C ATOM 0 H ALA A 7 -26.355 -7.941 4.433 1.00 0.00 H new ATOM 0 HA ALA A 7 -24.501 -8.486 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -23.799 -6.151 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.569 -6.281 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.799 -6.157 4.266 1.00 0.00 H new ATOM 83 N LYS A 8 -23.522 -8.664 5.426 1.00 0.00 N ATOM 84 CA LYS A 8 -22.412 -9.042 6.294 1.00 0.00 C ATOM 85 C LYS A 8 -21.713 -10.287 5.759 1.00 0.00 C ATOM 86 O LYS A 8 -20.537 -10.518 6.041 1.00 0.00 O ATOM 87 CB LYS A 8 -22.919 -9.293 7.712 1.00 0.00 C ATOM 88 CG LYS A 8 -23.797 -10.540 7.778 1.00 0.00 C ATOM 89 CD LYS A 8 -23.025 -11.729 8.352 1.00 0.00 C ATOM 90 CE LYS A 8 -23.954 -12.879 8.755 1.00 0.00 C ATOM 91 NZ LYS A 8 -25.226 -12.867 7.974 1.00 0.00 N ATOM 0 H LYS A 8 -24.416 -8.558 5.905 1.00 0.00 H new ATOM 0 HA LYS A 8 -21.692 -8.223 6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.072 -9.407 8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.487 -8.428 8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.673 -10.339 8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.160 -10.786 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.307 -12.085 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.453 -11.404 9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -23.443 -13.829 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.180 -12.807 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -25.726 -13.769 8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.827 -12.084 8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -25.012 -12.740 6.964 1.00 0.00 H new ATOM 105 N ALA A 9 -22.441 -11.088 4.987 1.00 0.00 N ATOM 106 CA ALA A 9 -21.887 -12.311 4.415 1.00 0.00 C ATOM 107 C ALA A 9 -21.031 -11.989 3.195 1.00 0.00 C ATOM 108 O ALA A 9 -19.811 -12.155 3.221 1.00 0.00 O ATOM 109 CB ALA A 9 -23.014 -13.262 4.023 1.00 0.00 C ATOM 0 H ALA A 9 -23.416 -10.912 4.743 1.00 0.00 H new ATOM 0 HA ALA A 9 -21.259 -12.791 5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -22.591 -14.172 3.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -23.601 -13.514 4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -23.656 -12.781 3.285 1.00 0.00 H new ATOM 115 N ALA A 10 -21.676 -11.529 2.127 1.00 0.00 N ATOM 116 CA ALA A 10 -20.971 -11.185 0.896 1.00 0.00 C ATOM 117 C ALA A 10 -19.822 -10.232 1.194 1.00 0.00 C ATOM 118 O ALA A 10 -18.735 -10.360 0.629 1.00 0.00 O ATOM 119 CB ALA A 10 -21.935 -10.545 -0.099 1.00 0.00 C ATOM 0 H ALA A 10 -22.685 -11.386 2.089 1.00 0.00 H new ATOM 0 HA ALA A 10 -20.565 -12.098 0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -21.399 -10.292 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -22.737 -11.246 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -22.358 -9.639 0.336 1.00 0.00 H new ATOM 125 N PHE A 11 -20.063 -9.276 2.087 1.00 0.00 N ATOM 126 CA PHE A 11 -19.040 -8.304 2.459 1.00 0.00 C ATOM 127 C PHE A 11 -17.778 -9.024 2.919 1.00 0.00 C ATOM 128 O PHE A 11 -16.668 -8.665 2.524 1.00 0.00 O ATOM 129 CB PHE A 11 -19.562 -7.386 3.569 1.00 0.00 C ATOM 130 CG PHE A 11 -18.639 -6.213 3.878 1.00 0.00 C ATOM 131 CD1 PHE A 11 -17.542 -5.946 3.066 1.00 0.00 C ATOM 132 CD2 PHE A 11 -18.890 -5.397 4.979 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.707 -4.879 3.352 1.00 0.00 C ATOM 134 CE2 PHE A 11 -18.051 -4.331 5.259 1.00 0.00 C ATOM 135 CZ PHE A 11 -16.961 -4.073 4.448 1.00 0.00 C ATOM 0 H PHE A 11 -20.956 -9.154 2.565 1.00 0.00 H new ATOM 0 HA PHE A 11 -18.799 -7.695 1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.540 -7.001 3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -19.706 -7.973 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -17.341 -6.573 2.210 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -19.740 -5.596 5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.856 -4.675 2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -18.249 -3.700 6.113 1.00 0.00 H new ATOM 0 HZ PHE A 11 -16.308 -3.242 4.670 1.00 0.00 H new ATOM 145 N ASN A 12 -17.954 -10.045 3.754 1.00 0.00 N ATOM 146 CA ASN A 12 -16.826 -10.820 4.266 1.00 0.00 C ATOM 147 C ASN A 12 -16.317 -11.814 3.220 1.00 0.00 C ATOM 148 O ASN A 12 -15.277 -12.443 3.413 1.00 0.00 O ATOM 149 CB ASN A 12 -17.246 -11.570 5.526 1.00 0.00 C ATOM 150 CG ASN A 12 -16.061 -11.718 6.471 1.00 0.00 C ATOM 151 OD1 ASN A 12 -15.715 -12.827 6.879 1.00 0.00 O ATOM 152 ND2 ASN A 12 -15.439 -10.598 6.819 1.00 0.00 N ATOM 0 H ASN A 12 -18.866 -10.355 4.090 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.017 -10.128 4.501 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -18.053 -11.034 6.025 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -17.633 -12.554 5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.638 -10.634 7.450 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.762 -9.701 6.455 1.00 0.00 H new ATOM 159 N SER A 13 -17.047 -11.960 2.113 1.00 0.00 N ATOM 160 CA SER A 13 -16.655 -12.884 1.055 1.00 0.00 C ATOM 161 C SER A 13 -15.717 -12.197 0.070 1.00 0.00 C ATOM 162 O SER A 13 -14.829 -12.831 -0.498 1.00 0.00 O ATOM 163 CB SER A 13 -17.896 -13.387 0.325 1.00 0.00 C ATOM 164 OG SER A 13 -19.010 -13.407 1.207 1.00 0.00 O ATOM 0 H SER A 13 -17.911 -11.450 1.929 1.00 0.00 H new ATOM 0 HA SER A 13 -16.132 -13.729 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.110 -12.744 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.715 -14.388 -0.067 1.00 0.00 H new ATOM 0 HG SER A 13 -18.819 -12.847 1.988 1.00 0.00 H new ATOM 170 N LEU A 14 -15.919 -10.899 -0.128 1.00 0.00 N ATOM 171 CA LEU A 14 -15.086 -10.128 -1.046 1.00 0.00 C ATOM 172 C LEU A 14 -13.613 -10.305 -0.700 1.00 0.00 C ATOM 173 O LEU A 14 -12.742 -10.156 -1.557 1.00 0.00 O ATOM 174 CB LEU A 14 -15.469 -8.649 -0.988 1.00 0.00 C ATOM 175 CG LEU A 14 -14.550 -7.803 -1.870 1.00 0.00 C ATOM 176 CD1 LEU A 14 -14.744 -8.140 -3.349 1.00 0.00 C ATOM 177 CD2 LEU A 14 -14.770 -6.307 -1.630 1.00 0.00 C ATOM 0 H LEU A 14 -16.651 -10.359 0.334 1.00 0.00 H new ATOM 0 HA LEU A 14 -15.251 -10.494 -2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.502 -8.526 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.414 -8.297 0.042 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.523 -8.043 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.078 -7.524 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.515 -9.193 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.778 -7.944 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.102 -5.733 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.804 -6.050 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -14.561 -6.071 -0.586 1.00 0.00 H new ATOM 189 N GLN A 15 -13.343 -10.624 0.559 1.00 0.00 N ATOM 190 CA GLN A 15 -11.975 -10.823 1.027 1.00 0.00 C ATOM 191 C GLN A 15 -11.512 -12.246 0.739 1.00 0.00 C ATOM 192 O GLN A 15 -10.353 -12.476 0.392 1.00 0.00 O ATOM 193 CB GLN A 15 -11.894 -10.540 2.524 1.00 0.00 C ATOM 194 CG GLN A 15 -10.455 -10.298 2.965 1.00 0.00 C ATOM 195 CD GLN A 15 -10.315 -10.477 4.477 1.00 0.00 C ATOM 196 OE1 GLN A 15 -9.744 -9.624 5.156 1.00 0.00 O ATOM 197 NE2 GLN A 15 -10.835 -11.584 5.013 1.00 0.00 N ATOM 0 H GLN A 15 -14.055 -10.751 1.278 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.320 -10.133 0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -12.502 -9.668 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.310 -11.381 3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.790 -10.990 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.148 -9.291 2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.301 -12.269 4.418 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.766 -11.745 6.018 1.00 0.00 H new ATOM 206 N ALA A 16 -12.425 -13.200 0.883 1.00 0.00 N ATOM 207 CA ALA A 16 -12.118 -14.605 0.640 1.00 0.00 C ATOM 208 C ALA A 16 -11.588 -14.799 -0.774 1.00 0.00 C ATOM 209 O ALA A 16 -10.792 -15.701 -1.032 1.00 0.00 O ATOM 210 CB ALA A 16 -13.373 -15.451 0.845 1.00 0.00 C ATOM 0 H ALA A 16 -13.388 -13.025 1.168 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.350 -14.922 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.139 -16.500 0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -13.729 -15.332 1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.148 -15.126 0.151 1.00 0.00 H new ATOM 216 N SER A 17 -12.037 -13.948 -1.688 1.00 0.00 N ATOM 217 CA SER A 17 -11.613 -14.023 -3.081 1.00 0.00 C ATOM 218 C SER A 17 -10.092 -14.050 -3.182 1.00 0.00 C ATOM 219 O SER A 17 -9.526 -14.825 -3.953 1.00 0.00 O ATOM 220 CB SER A 17 -12.159 -12.828 -3.854 1.00 0.00 C ATOM 221 OG SER A 17 -13.281 -13.216 -4.635 1.00 0.00 O ATOM 0 H SER A 17 -12.697 -13.196 -1.489 1.00 0.00 H new ATOM 0 HA SER A 17 -12.006 -14.944 -3.511 1.00 0.00 H new ATOM 0 HB2 SER A 17 -12.446 -12.038 -3.160 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.382 -12.418 -4.500 1.00 0.00 H new ATOM 0 HG SER A 17 -13.623 -12.439 -5.125 1.00 0.00 H new ATOM 227 N ALA A 18 -9.435 -13.193 -2.408 1.00 0.00 N ATOM 228 CA ALA A 18 -7.976 -13.113 -2.421 1.00 0.00 C ATOM 229 C ALA A 18 -7.362 -13.990 -1.335 1.00 0.00 C ATOM 230 O ALA A 18 -6.271 -14.523 -1.509 1.00 0.00 O ATOM 231 CB ALA A 18 -7.535 -11.665 -2.225 1.00 0.00 C ATOM 0 H ALA A 18 -9.887 -12.544 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.627 -13.476 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.446 -11.612 -2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.936 -11.050 -3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.907 -11.298 -1.269 1.00 0.00 H new ATOM 237 N THR A 19 -8.060 -14.142 -0.213 1.00 0.00 N ATOM 238 CA THR A 19 -7.561 -14.958 0.894 1.00 0.00 C ATOM 239 C THR A 19 -8.015 -16.408 0.753 1.00 0.00 C ATOM 240 O THR A 19 -8.155 -17.120 1.747 1.00 0.00 O ATOM 241 CB THR A 19 -8.060 -14.389 2.217 1.00 0.00 C ATOM 242 OG1 THR A 19 -8.269 -12.991 2.097 1.00 0.00 O ATOM 243 CG2 THR A 19 -7.069 -14.676 3.341 1.00 0.00 C ATOM 0 H THR A 19 -8.970 -13.713 -0.045 1.00 0.00 H new ATOM 0 HA THR A 19 -6.471 -14.936 0.873 1.00 0.00 H new ATOM 0 HB THR A 19 -9.006 -14.872 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.107 -12.826 1.616 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.447 -14.260 4.275 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.943 -15.753 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.108 -14.220 3.104 1.00 0.00 H new ATOM 251 N GLU A 20 -8.262 -16.835 -0.481 1.00 0.00 N ATOM 252 CA GLU A 20 -8.717 -18.177 -0.753 1.00 0.00 C ATOM 253 C GLU A 20 -7.566 -19.082 -1.239 1.00 0.00 C ATOM 254 O GLU A 20 -7.217 -20.049 -0.569 1.00 0.00 O ATOM 255 CB GLU A 20 -9.859 -18.089 -1.773 1.00 0.00 C ATOM 256 CG GLU A 20 -10.023 -19.375 -2.554 1.00 0.00 C ATOM 257 CD GLU A 20 -11.495 -19.675 -2.800 1.00 0.00 C ATOM 258 OE1 GLU A 20 -12.326 -19.332 -1.932 1.00 0.00 O ATOM 259 OE2 GLU A 20 -11.816 -20.253 -3.859 1.00 0.00 O ATOM 0 H GLU A 20 -8.150 -16.256 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.084 -18.641 0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.790 -17.858 -1.255 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.666 -17.268 -2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.499 -19.296 -3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.566 -20.199 -2.006 1.00 0.00 H new ATOM 266 N TYR A 21 -7.012 -18.803 -2.419 1.00 0.00 N ATOM 267 CA TYR A 21 -5.953 -19.645 -2.983 1.00 0.00 C ATOM 268 C TYR A 21 -4.552 -19.212 -2.550 1.00 0.00 C ATOM 269 O TYR A 21 -3.578 -19.905 -2.844 1.00 0.00 O ATOM 270 CB TYR A 21 -6.018 -19.628 -4.513 1.00 0.00 C ATOM 271 CG TYR A 21 -7.389 -19.311 -5.069 1.00 0.00 C ATOM 272 CD1 TYR A 21 -8.298 -20.332 -5.293 1.00 0.00 C ATOM 273 CD2 TYR A 21 -7.738 -18.001 -5.361 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.551 -20.043 -5.806 1.00 0.00 C ATOM 275 CE2 TYR A 21 -8.992 -17.716 -5.873 1.00 0.00 C ATOM 276 CZ TYR A 21 -9.891 -18.737 -6.093 1.00 0.00 C ATOM 277 OH TYR A 21 -11.138 -18.453 -6.604 1.00 0.00 O ATOM 0 H TYR A 21 -7.275 -18.007 -3.000 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.128 -20.650 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.306 -18.892 -4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.700 -20.600 -4.890 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.029 -21.353 -5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.031 -17.203 -5.189 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.261 -20.838 -5.981 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.265 -16.696 -6.100 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.220 -17.487 -6.750 1.00 0.00 H new ATOM 287 N ILE A 22 -4.431 -18.080 -1.867 1.00 0.00 N ATOM 288 CA ILE A 22 -3.128 -17.605 -1.436 1.00 0.00 C ATOM 289 C ILE A 22 -2.415 -18.681 -0.609 1.00 0.00 C ATOM 290 O ILE A 22 -1.192 -18.649 -0.477 1.00 0.00 O ATOM 291 CB ILE A 22 -3.301 -16.286 -0.650 1.00 0.00 C ATOM 292 CG1 ILE A 22 -3.461 -15.080 -1.600 1.00 0.00 C ATOM 293 CG2 ILE A 22 -2.135 -16.044 0.299 1.00 0.00 C ATOM 294 CD1 ILE A 22 -3.558 -13.756 -0.816 1.00 0.00 C ATOM 0 H ILE A 22 -5.213 -17.481 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.500 -17.403 -2.304 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.212 -16.388 -0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.613 -15.038 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.356 -15.211 -2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.290 -15.108 0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.071 -16.865 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.208 -15.986 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.670 -12.927 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.421 -13.789 -0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.652 -13.615 -0.227 1.00 0.00 H new ATOM 306 N GLY A 23 -3.164 -19.636 -0.065 1.00 0.00 N ATOM 307 CA GLY A 23 -2.554 -20.703 0.723 1.00 0.00 C ATOM 308 C GLY A 23 -3.446 -21.138 1.887 1.00 0.00 C ATOM 309 O GLY A 23 -3.515 -20.453 2.908 1.00 0.00 O ATOM 0 H GLY A 23 -4.179 -19.694 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.354 -21.560 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.593 -20.364 1.110 1.00 0.00 H new ATOM 313 N TYR A 24 -4.116 -22.283 1.741 1.00 0.00 N ATOM 314 CA TYR A 24 -4.983 -22.800 2.801 1.00 0.00 C ATOM 315 C TYR A 24 -4.253 -23.853 3.632 1.00 0.00 C ATOM 316 O TYR A 24 -4.626 -24.115 4.776 1.00 0.00 O ATOM 317 CB TYR A 24 -6.255 -23.413 2.213 1.00 0.00 C ATOM 318 CG TYR A 24 -7.443 -22.489 2.284 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.034 -22.205 3.504 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.947 -21.924 1.127 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.126 -21.357 3.563 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.039 -21.076 1.188 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.623 -20.795 2.405 1.00 0.00 C ATOM 324 OH TYR A 24 -10.708 -19.952 2.464 1.00 0.00 O ATOM 0 H TYR A 24 -4.075 -22.866 0.905 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.254 -21.962 3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.074 -23.683 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.487 -24.335 2.746 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.643 -22.645 4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.488 -22.145 0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.588 -21.136 4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.433 -20.635 0.284 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.931 -19.642 1.561 1.00 0.00 H new ATOM 334 N ALA A 25 -3.219 -24.464 3.054 1.00 0.00 N ATOM 335 CA ALA A 25 -2.453 -25.496 3.749 1.00 0.00 C ATOM 336 C ALA A 25 -1.384 -24.866 4.631 1.00 0.00 C ATOM 337 O ALA A 25 -1.142 -25.324 5.748 1.00 0.00 O ATOM 338 CB ALA A 25 -1.801 -26.435 2.731 1.00 0.00 C ATOM 0 H ALA A 25 -2.894 -24.262 2.109 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.133 -26.067 4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.232 -27.202 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.574 -26.908 2.125 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.133 -25.865 2.086 1.00 0.00 H new ATOM 344 N TRP A 26 -0.745 -23.814 4.129 1.00 0.00 N ATOM 345 CA TRP A 26 0.296 -23.126 4.877 1.00 0.00 C ATOM 346 C TRP A 26 -0.226 -22.721 6.248 1.00 0.00 C ATOM 347 O TRP A 26 0.504 -22.758 7.239 1.00 0.00 O ATOM 348 CB TRP A 26 0.757 -21.895 4.105 1.00 0.00 C ATOM 349 CG TRP A 26 2.076 -22.101 3.427 1.00 0.00 C ATOM 350 CD1 TRP A 26 2.369 -21.859 2.115 1.00 0.00 C ATOM 351 CD2 TRP A 26 3.290 -22.599 4.029 1.00 0.00 C ATOM 352 NE1 TRP A 26 3.679 -22.178 1.889 1.00 0.00 N ATOM 353 CE2 TRP A 26 4.270 -22.630 3.028 1.00 0.00 C ATOM 354 CE3 TRP A 26 3.640 -23.020 5.313 1.00 0.00 C ATOM 355 CZ2 TRP A 26 5.562 -23.062 3.276 1.00 0.00 C ATOM 356 CZ3 TRP A 26 4.933 -23.454 5.569 1.00 0.00 C ATOM 357 CH2 TRP A 26 5.886 -23.475 4.559 1.00 0.00 C ATOM 0 H TRP A 26 -0.932 -23.421 3.207 1.00 0.00 H new ATOM 0 HA TRP A 26 1.143 -23.799 5.011 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.006 -21.636 3.359 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.832 -21.049 4.788 1.00 0.00 H new ATOM 0 HD1 TRP A 26 1.679 -21.478 1.377 1.00 0.00 H new ATOM 0 HE1 TRP A 26 4.150 -22.089 0.988 1.00 0.00 H new ATOM 0 HE3 TRP A 26 2.906 -23.008 6.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.300 -23.077 2.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.201 -23.779 6.564 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.888 -23.816 4.775 1.00 0.00 H new ATOM 368 N ALA A 27 -1.500 -22.343 6.300 1.00 0.00 N ATOM 369 CA ALA A 27 -2.129 -21.940 7.552 1.00 0.00 C ATOM 370 C ALA A 27 -2.408 -23.164 8.410 1.00 0.00 C ATOM 371 O ALA A 27 -2.021 -23.216 9.578 1.00 0.00 O ATOM 372 CB ALA A 27 -3.430 -21.196 7.267 1.00 0.00 C ATOM 0 H ALA A 27 -2.117 -22.308 5.488 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.453 -21.276 8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.893 -20.899 8.208 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.218 -20.309 6.671 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.110 -21.848 6.719 1.00 0.00 H new ATOM 378 N MET A 28 -3.069 -24.159 7.821 1.00 0.00 N ATOM 379 CA MET A 28 -3.386 -25.391 8.529 1.00 0.00 C ATOM 380 C MET A 28 -2.116 -25.961 9.146 1.00 0.00 C ATOM 381 O MET A 28 -2.133 -26.485 10.260 1.00 0.00 O ATOM 382 CB MET A 28 -3.996 -26.405 7.551 1.00 0.00 C ATOM 383 CG MET A 28 -5.222 -27.135 8.117 1.00 0.00 C ATOM 384 SD MET A 28 -5.082 -27.529 9.874 1.00 0.00 S ATOM 385 CE MET A 28 -6.765 -27.215 10.430 1.00 0.00 C ATOM 0 H MET A 28 -3.394 -24.133 6.855 1.00 0.00 H new ATOM 0 HA MET A 28 -4.107 -25.183 9.320 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.281 -25.889 6.634 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.238 -27.140 7.281 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.106 -26.517 7.961 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.375 -28.058 7.557 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.838 -27.415 11.499 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.024 -26.174 10.237 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.454 -27.866 9.891 1.00 0.00 H new ATOM 395 N VAL A 29 -1.011 -25.830 8.418 1.00 0.00 N ATOM 396 CA VAL A 29 0.280 -26.308 8.894 1.00 0.00 C ATOM 397 C VAL A 29 0.698 -25.493 10.106 1.00 0.00 C ATOM 398 O VAL A 29 0.936 -26.036 11.184 1.00 0.00 O ATOM 399 CB VAL A 29 1.324 -26.175 7.788 1.00 0.00 C ATOM 400 CG1 VAL A 29 2.693 -26.632 8.282 1.00 0.00 C ATOM 401 CG2 VAL A 29 0.904 -26.973 6.556 1.00 0.00 C ATOM 0 H VAL A 29 -0.985 -25.396 7.495 1.00 0.00 H new ATOM 0 HA VAL A 29 0.200 -27.358 9.174 1.00 0.00 H new ATOM 0 HB VAL A 29 1.395 -25.124 7.509 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.423 -26.529 7.479 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.998 -26.018 9.130 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.638 -27.676 8.591 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.660 -26.866 5.778 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.802 -28.025 6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.051 -26.598 6.188 1.00 0.00 H new ATOM 411 N VAL A 30 0.768 -24.179 9.921 1.00 0.00 N ATOM 412 CA VAL A 30 1.138 -23.264 10.993 1.00 0.00 C ATOM 413 C VAL A 30 0.269 -23.525 12.218 1.00 0.00 C ATOM 414 O VAL A 30 0.760 -23.577 13.345 1.00 0.00 O ATOM 415 CB VAL A 30 0.971 -21.822 10.507 1.00 0.00 C ATOM 416 CG1 VAL A 30 1.076 -20.824 11.659 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.008 -21.502 9.433 1.00 0.00 C ATOM 0 H VAL A 30 0.571 -23.722 9.031 1.00 0.00 H new ATOM 0 HA VAL A 30 2.180 -23.423 11.272 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.027 -21.730 10.078 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.952 -19.811 11.275 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.297 -21.032 12.393 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.054 -20.916 12.132 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.878 -20.473 9.096 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.009 -21.625 9.846 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.878 -22.179 8.589 1.00 0.00 H new ATOM 427 N VAL A 31 -1.024 -23.699 11.981 1.00 0.00 N ATOM 428 CA VAL A 31 -1.974 -23.968 13.050 1.00 0.00 C ATOM 429 C VAL A 31 -1.546 -25.227 13.808 1.00 0.00 C ATOM 430 O VAL A 31 -1.366 -25.205 15.026 1.00 0.00 O ATOM 431 CB VAL A 31 -3.385 -24.111 12.441 1.00 0.00 C ATOM 432 CG1 VAL A 31 -4.209 -25.224 13.096 1.00 0.00 C ATOM 433 CG2 VAL A 31 -4.132 -22.783 12.537 1.00 0.00 C ATOM 0 H VAL A 31 -1.441 -23.658 11.051 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.995 -23.145 13.764 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.252 -24.390 11.396 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.191 -25.275 12.625 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.696 -26.178 12.971 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.327 -25.012 14.159 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.127 -22.893 12.105 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.221 -22.490 13.583 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.582 -22.016 11.991 1.00 0.00 H new ATOM 443 N ILE A 32 -1.399 -26.320 13.071 1.00 0.00 N ATOM 444 CA ILE A 32 -1.007 -27.597 13.651 1.00 0.00 C ATOM 445 C ILE A 32 0.408 -27.512 14.233 1.00 0.00 C ATOM 446 O ILE A 32 0.696 -28.123 15.261 1.00 0.00 O ATOM 447 CB ILE A 32 -1.105 -28.683 12.572 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.571 -29.010 12.282 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.349 -29.954 12.974 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.705 -30.160 11.284 1.00 0.00 C ATOM 0 H ILE A 32 -1.547 -26.347 12.062 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.678 -27.852 14.471 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.638 -28.293 11.668 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.076 -29.273 13.211 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.070 -28.125 11.887 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.443 -30.699 12.183 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.704 -29.718 13.127 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.770 -30.351 13.898 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.760 -30.364 11.103 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.222 -29.886 10.346 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.228 -31.052 11.690 1.00 0.00 H new ATOM 462 N VAL A 33 1.287 -26.757 13.576 1.00 0.00 N ATOM 463 CA VAL A 33 2.655 -26.609 14.038 1.00 0.00 C ATOM 464 C VAL A 33 2.676 -26.130 15.487 1.00 0.00 C ATOM 465 O VAL A 33 3.141 -26.840 16.379 1.00 0.00 O ATOM 466 CB VAL A 33 3.397 -25.623 13.132 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.771 -25.286 13.700 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.537 -26.193 11.724 1.00 0.00 C ATOM 0 H VAL A 33 1.071 -26.241 12.723 1.00 0.00 H new ATOM 0 HA VAL A 33 3.157 -27.576 13.994 1.00 0.00 H new ATOM 0 HB VAL A 33 2.811 -24.705 13.084 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.277 -24.584 13.037 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.657 -24.836 14.686 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.364 -26.197 13.784 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.067 -25.479 11.093 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.097 -27.127 11.764 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.547 -26.381 11.307 1.00 0.00 H new ATOM 478 N GLY A 34 2.175 -24.921 15.712 1.00 0.00 N ATOM 479 CA GLY A 34 2.139 -24.340 17.052 1.00 0.00 C ATOM 480 C GLY A 34 1.363 -25.230 18.014 1.00 0.00 C ATOM 481 O GLY A 34 1.608 -25.214 19.221 1.00 0.00 O ATOM 0 H GLY A 34 1.787 -24.322 14.983 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.156 -24.202 17.419 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.678 -23.353 17.012 1.00 0.00 H new ATOM 485 N ALA A 35 0.426 -26.003 17.478 1.00 0.00 N ATOM 486 CA ALA A 35 -0.390 -26.898 18.296 1.00 0.00 C ATOM 487 C ALA A 35 0.379 -28.172 18.623 1.00 0.00 C ATOM 488 O ALA A 35 0.117 -28.822 19.636 1.00 0.00 O ATOM 489 CB ALA A 35 -1.681 -27.245 17.561 1.00 0.00 C ATOM 0 H ALA A 35 0.211 -26.030 16.481 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.634 -26.389 19.228 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.283 -27.912 18.178 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.242 -26.332 17.360 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.442 -27.739 16.619 1.00 0.00 H new ATOM 495 N THR A 36 1.328 -28.525 17.763 1.00 0.00 N ATOM 496 CA THR A 36 2.137 -29.722 17.962 1.00 0.00 C ATOM 497 C THR A 36 3.497 -29.342 18.538 1.00 0.00 C ATOM 498 O THR A 36 3.788 -29.624 19.700 1.00 0.00 O ATOM 499 CB THR A 36 2.294 -30.465 16.630 1.00 0.00 C ATOM 500 OG1 THR A 36 1.048 -31.021 16.242 1.00 0.00 O ATOM 501 CG2 THR A 36 3.347 -31.568 16.724 1.00 0.00 C ATOM 0 H THR A 36 1.556 -27.998 16.920 1.00 0.00 H new ATOM 0 HA THR A 36 1.640 -30.384 18.671 1.00 0.00 H new ATOM 0 HB THR A 36 2.627 -29.747 15.881 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.503 -30.332 15.808 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.431 -32.073 15.762 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.309 -31.131 16.990 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.052 -32.288 17.487 1.00 0.00 H new