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+ -149:sc= -0.545 (180deg=-2!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -62:sc= -3.86! 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 101:sc= 0.045 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 17:sc= -3.36! USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -1.520 -15.344 -24.935 1.00 0.00 N ATOM 60 CA PRO A 6 -0.769 -16.562 -25.239 1.00 0.00 C ATOM 61 C PRO A 6 0.375 -16.707 -24.237 1.00 0.00 C ATOM 62 O PRO A 6 0.940 -17.786 -24.063 1.00 0.00 O ATOM 63 CB PRO A 6 -0.264 -16.343 -26.660 1.00 0.00 C ATOM 64 CG PRO A 6 -0.247 -14.862 -26.836 1.00 0.00 C ATOM 65 CD PRO A 6 -1.352 -14.321 -25.970 1.00 0.00 C ATOM 0 HA PRO A 6 -1.357 -17.477 -25.168 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.730 -16.769 -26.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.918 -16.820 -27.390 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.717 -14.447 -26.541 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.404 -14.593 -27.880 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.086 -13.356 -25.539 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.270 -14.173 -26.539 1.00 0.00 H new ATOM 73 N ALA A 7 0.680 -15.594 -23.557 1.00 0.00 N ATOM 74 CA ALA A 7 1.718 -15.549 -22.540 1.00 0.00 C ATOM 75 C ALA A 7 1.098 -15.826 -21.173 1.00 0.00 C ATOM 76 O ALA A 7 1.682 -16.539 -20.356 1.00 0.00 O ATOM 77 CB ALA A 7 2.386 -14.173 -22.537 1.00 0.00 C ATOM 0 H ALA A 7 0.208 -14.702 -23.703 1.00 0.00 H new ATOM 0 HA ALA A 7 2.471 -16.306 -22.758 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.162 -14.147 -21.772 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.832 -13.983 -23.513 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.641 -13.407 -22.323 1.00 0.00 H new ATOM 83 N LYS A 8 -0.099 -15.254 -20.942 1.00 0.00 N ATOM 84 CA LYS A 8 -0.846 -15.420 -19.683 1.00 0.00 C ATOM 85 C LYS A 8 0.071 -15.653 -18.487 1.00 0.00 C ATOM 86 O LYS A 8 -0.137 -16.576 -17.699 1.00 0.00 O ATOM 87 CB LYS A 8 -1.819 -16.578 -19.806 1.00 0.00 C ATOM 88 CG LYS A 8 -1.151 -17.828 -20.382 1.00 0.00 C ATOM 89 CD LYS A 8 -1.698 -19.096 -19.720 1.00 0.00 C ATOM 90 CE LYS A 8 -2.119 -20.151 -20.747 1.00 0.00 C ATOM 91 NZ LYS A 8 -2.770 -19.531 -21.938 1.00 0.00 N ATOM 0 H LYS A 8 -0.575 -14.664 -21.624 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.387 -14.490 -19.508 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.235 -16.808 -18.825 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.652 -16.285 -20.445 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.321 -17.873 -21.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.073 -17.771 -20.232 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.938 -19.516 -19.061 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.554 -18.838 -19.096 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.245 -20.719 -21.064 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.807 -20.857 -20.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.475 -20.188 -22.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.240 -18.647 -21.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.050 -19.325 -22.659 1.00 0.00 H new ATOM 105 N ALA A 9 1.075 -14.808 -18.360 1.00 0.00 N ATOM 106 CA ALA A 9 2.029 -14.904 -17.261 1.00 0.00 C ATOM 107 C ALA A 9 1.329 -14.643 -15.934 1.00 0.00 C ATOM 108 O ALA A 9 1.077 -15.567 -15.161 1.00 0.00 O ATOM 109 CB ALA A 9 3.159 -13.898 -17.459 1.00 0.00 C ATOM 0 H ALA A 9 1.256 -14.040 -19.007 1.00 0.00 H new ATOM 0 HA ALA A 9 2.448 -15.910 -17.248 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.866 -13.978 -16.633 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.672 -14.107 -18.398 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.747 -12.889 -17.488 1.00 0.00 H new ATOM 115 N ALA A 10 1.012 -13.377 -15.677 1.00 0.00 N ATOM 116 CA ALA A 10 0.333 -12.990 -14.446 1.00 0.00 C ATOM 117 C ALA A 10 -0.948 -13.798 -14.277 1.00 0.00 C ATOM 118 O ALA A 10 -1.392 -14.051 -13.157 1.00 0.00 O ATOM 119 CB ALA A 10 0.005 -11.500 -14.478 1.00 0.00 C ATOM 0 H ALA A 10 1.215 -12.601 -16.307 1.00 0.00 H new ATOM 0 HA ALA A 10 0.993 -13.192 -13.602 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.502 -11.219 -13.555 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.927 -10.926 -14.575 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.644 -11.289 -15.327 1.00 0.00 H new ATOM 125 N PHE A 11 -1.541 -14.202 -15.398 1.00 0.00 N ATOM 126 CA PHE A 11 -2.775 -14.982 -15.374 1.00 0.00 C ATOM 127 C PHE A 11 -2.492 -16.413 -14.929 1.00 0.00 C ATOM 128 O PHE A 11 -3.201 -16.958 -14.083 1.00 0.00 O ATOM 129 CB PHE A 11 -3.432 -14.974 -16.759 1.00 0.00 C ATOM 130 CG PHE A 11 -4.860 -15.505 -16.766 1.00 0.00 C ATOM 131 CD1 PHE A 11 -5.491 -15.849 -15.575 1.00 0.00 C ATOM 132 CD2 PHE A 11 -5.546 -15.647 -17.970 1.00 0.00 C ATOM 133 CE1 PHE A 11 -6.789 -16.330 -15.588 1.00 0.00 C ATOM 134 CE2 PHE A 11 -6.845 -16.128 -17.976 1.00 0.00 C ATOM 135 CZ PHE A 11 -7.466 -16.469 -16.788 1.00 0.00 C ATOM 0 H PHE A 11 -1.187 -14.002 -16.333 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.461 -14.528 -14.659 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.432 -13.955 -17.145 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.828 -15.573 -17.441 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.967 -15.740 -14.637 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.065 -15.382 -18.900 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.274 -16.597 -14.661 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.374 -16.237 -18.911 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.479 -16.844 -16.796 1.00 0.00 H new ATOM 145 N ASN A 12 -1.449 -17.018 -15.496 1.00 0.00 N ATOM 146 CA ASN A 12 -1.077 -18.386 -15.146 1.00 0.00 C ATOM 147 C ASN A 12 -0.631 -18.457 -13.688 1.00 0.00 C ATOM 148 O ASN A 12 -0.755 -19.495 -13.039 1.00 0.00 O ATOM 149 CB ASN A 12 0.051 -18.867 -16.055 1.00 0.00 C ATOM 150 CG ASN A 12 0.350 -20.338 -15.793 1.00 0.00 C ATOM 151 OD1 ASN A 12 -0.344 -21.221 -16.297 1.00 0.00 O ATOM 152 ND2 ASN A 12 1.384 -20.602 -15.002 1.00 0.00 N ATOM 0 H ASN A 12 -0.849 -16.583 -16.197 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.946 -19.030 -15.280 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.229 -18.726 -17.099 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.947 -18.270 -15.882 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.631 -21.569 -14.791 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.931 -19.838 -14.606 1.00 0.00 H new ATOM 159 N SER A 13 -0.107 -17.344 -13.185 1.00 0.00 N ATOM 160 CA SER A 13 0.371 -17.256 -11.809 1.00 0.00 C ATOM 161 C SER A 13 -0.736 -17.608 -10.822 1.00 0.00 C ATOM 162 O SER A 13 -0.520 -18.372 -9.881 1.00 0.00 O ATOM 163 CB SER A 13 0.879 -15.843 -11.541 1.00 0.00 C ATOM 164 OG SER A 13 0.829 -15.076 -12.729 1.00 0.00 O ATOM 0 H SER A 13 -0.002 -16.480 -13.717 1.00 0.00 H new ATOM 0 HA SER A 13 1.182 -17.971 -11.674 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.273 -15.371 -10.768 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.902 -15.881 -11.166 1.00 0.00 H new ATOM 0 HG SER A 13 1.414 -15.480 -13.404 1.00 0.00 H new ATOM 170 N LEU A 14 -1.922 -17.045 -11.037 1.00 0.00 N ATOM 171 CA LEU A 14 -3.060 -17.302 -10.157 1.00 0.00 C ATOM 172 C LEU A 14 -3.291 -18.801 -10.008 1.00 0.00 C ATOM 173 O LEU A 14 -3.872 -19.254 -9.021 1.00 0.00 O ATOM 174 CB LEU A 14 -4.315 -16.629 -10.711 1.00 0.00 C ATOM 175 CG LEU A 14 -5.536 -16.898 -9.830 1.00 0.00 C ATOM 176 CD1 LEU A 14 -5.233 -16.619 -8.357 1.00 0.00 C ATOM 177 CD2 LEU A 14 -6.739 -16.070 -10.287 1.00 0.00 C ATOM 0 H LEU A 14 -2.121 -16.410 -11.810 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.840 -16.886 -9.174 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.149 -15.554 -10.785 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.507 -16.992 -11.721 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.783 -17.955 -9.934 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.121 -16.820 -7.758 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.418 -17.263 -8.025 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.943 -15.575 -8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.592 -16.282 -9.643 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.494 -15.009 -10.228 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.989 -16.328 -11.316 1.00 0.00 H new ATOM 189 N GLN A 15 -2.831 -19.565 -10.991 1.00 0.00 N ATOM 190 CA GLN A 15 -2.981 -21.016 -10.972 1.00 0.00 C ATOM 191 C GLN A 15 -1.943 -21.647 -10.049 1.00 0.00 C ATOM 192 O GLN A 15 -2.137 -22.754 -9.546 1.00 0.00 O ATOM 193 CB GLN A 15 -2.825 -21.573 -12.385 1.00 0.00 C ATOM 194 CG GLN A 15 -3.256 -23.034 -12.458 1.00 0.00 C ATOM 195 CD GLN A 15 -2.517 -23.746 -13.582 1.00 0.00 C ATOM 196 OE1 GLN A 15 -1.743 -24.672 -13.341 1.00 0.00 O ATOM 197 NE2 GLN A 15 -2.756 -23.314 -14.815 1.00 0.00 N ATOM 0 H GLN A 15 -2.349 -19.203 -11.814 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.975 -21.259 -10.597 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.422 -20.981 -13.079 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.786 -21.482 -12.701 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.052 -23.529 -11.508 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.331 -23.095 -12.624 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.406 -22.543 -14.968 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.290 -23.753 -15.609 1.00 0.00 H new ATOM 206 N ALA A 16 -0.838 -20.937 -9.831 1.00 0.00 N ATOM 207 CA ALA A 16 0.234 -21.427 -8.971 1.00 0.00 C ATOM 208 C ALA A 16 -0.095 -21.179 -7.504 1.00 0.00 C ATOM 209 O ALA A 16 0.405 -21.876 -6.620 1.00 0.00 O ATOM 210 CB ALA A 16 1.544 -20.732 -9.333 1.00 0.00 C ATOM 0 H ALA A 16 -0.663 -20.019 -10.239 1.00 0.00 H new ATOM 0 HA ALA A 16 0.338 -22.501 -9.124 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.342 -21.101 -8.688 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.792 -20.942 -10.373 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.435 -19.656 -9.196 1.00 0.00 H new ATOM 216 N SER A 17 -0.934 -20.180 -7.247 1.00 0.00 N ATOM 217 CA SER A 17 -1.324 -19.839 -5.884 1.00 0.00 C ATOM 218 C SER A 17 -2.490 -20.706 -5.425 1.00 0.00 C ATOM 219 O SER A 17 -2.620 -21.009 -4.240 1.00 0.00 O ATOM 220 CB SER A 17 -1.711 -18.366 -5.808 1.00 0.00 C ATOM 221 OG SER A 17 -1.681 -17.917 -4.460 1.00 0.00 O ATOM 0 H SER A 17 -1.357 -19.592 -7.966 1.00 0.00 H new ATOM 0 HA SER A 17 -0.476 -20.023 -5.225 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.026 -17.771 -6.412 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.708 -18.223 -6.224 1.00 0.00 H new ATOM 0 HG SER A 17 -1.930 -16.970 -4.425 1.00 0.00 H new ATOM 227 N ALA A 18 -3.336 -21.109 -6.366 1.00 0.00 N ATOM 228 CA ALA A 18 -4.488 -21.947 -6.045 1.00 0.00 C ATOM 229 C ALA A 18 -4.045 -23.171 -5.253 1.00 0.00 C ATOM 230 O ALA A 18 -4.771 -23.660 -4.387 1.00 0.00 O ATOM 231 CB ALA A 18 -5.192 -22.380 -7.327 1.00 0.00 C ATOM 0 H ALA A 18 -3.248 -20.871 -7.354 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.184 -21.369 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.050 -23.005 -7.078 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.531 -21.499 -7.872 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.499 -22.947 -7.949 1.00 0.00 H new ATOM 237 N THR A 19 -2.848 -23.664 -5.557 1.00 0.00 N ATOM 238 CA THR A 19 -2.301 -24.834 -4.877 1.00 0.00 C ATOM 239 C THR A 19 -2.267 -24.620 -3.368 1.00 0.00 C ATOM 240 O THR A 19 -2.536 -25.541 -2.598 1.00 0.00 O ATOM 241 CB THR A 19 -0.895 -25.122 -5.391 1.00 0.00 C ATOM 242 OG1 THR A 19 -0.844 -24.929 -6.796 1.00 0.00 O ATOM 243 CG2 THR A 19 -0.470 -26.545 -5.043 1.00 0.00 C ATOM 0 H THR A 19 -2.237 -23.270 -6.272 1.00 0.00 H new ATOM 0 HA THR A 19 -2.946 -25.687 -5.089 1.00 0.00 H new ATOM 0 HB THR A 19 -0.204 -24.431 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.442 -24.057 -6.992 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.536 -26.727 -5.420 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.481 -26.673 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.162 -27.253 -5.499 1.00 0.00 H new ATOM 251 N GLU A 20 -1.930 -23.405 -2.950 1.00 0.00 N ATOM 252 CA GLU A 20 -1.853 -23.071 -1.540 1.00 0.00 C ATOM 253 C GLU A 20 -3.195 -23.294 -0.847 1.00 0.00 C ATOM 254 O GLU A 20 -3.255 -23.412 0.376 1.00 0.00 O ATOM 255 CB GLU A 20 -1.430 -21.616 -1.398 1.00 0.00 C ATOM 256 CG GLU A 20 0.090 -21.476 -1.370 1.00 0.00 C ATOM 257 CD GLU A 20 0.483 -20.008 -1.266 1.00 0.00 C ATOM 258 OE1 GLU A 20 -0.180 -19.266 -0.510 1.00 0.00 O ATOM 259 OE2 GLU A 20 1.451 -19.602 -1.942 1.00 0.00 O ATOM 0 H GLU A 20 -1.705 -22.632 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.119 -23.721 -1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.835 -21.036 -2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.852 -21.201 -0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.498 -22.030 -0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.519 -21.911 -2.272 1.00 0.00 H new ATOM 266 N TYR A 21 -4.273 -23.345 -1.627 1.00 0.00 N ATOM 267 CA TYR A 21 -5.609 -23.546 -1.070 1.00 0.00 C ATOM 268 C TYR A 21 -5.964 -25.028 -1.040 1.00 0.00 C ATOM 269 O TYR A 21 -6.489 -25.528 -0.045 1.00 0.00 O ATOM 270 CB TYR A 21 -6.637 -22.782 -1.896 1.00 0.00 C ATOM 271 CG TYR A 21 -6.867 -21.379 -1.387 1.00 0.00 C ATOM 272 CD1 TYR A 21 -5.937 -20.388 -1.645 1.00 0.00 C ATOM 273 CD2 TYR A 21 -8.009 -21.083 -0.664 1.00 0.00 C ATOM 274 CE1 TYR A 21 -6.148 -19.101 -1.179 1.00 0.00 C ATOM 275 CE2 TYR A 21 -8.220 -19.796 -0.199 1.00 0.00 C ATOM 276 CZ TYR A 21 -7.288 -18.811 -0.458 1.00 0.00 C ATOM 277 OH TYR A 21 -7.499 -17.533 0.004 1.00 0.00 O ATOM 0 H TYR A 21 -4.248 -23.250 -2.642 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.617 -23.169 -0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.304 -22.738 -2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.581 -23.327 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.046 -20.618 -2.210 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.736 -21.856 -0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.422 -18.327 -1.379 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.111 -19.563 0.365 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.348 -17.497 0.491 1.00 0.00 H new ATOM 287 N ILE A 22 -5.675 -25.728 -2.131 1.00 0.00 N ATOM 288 CA ILE A 22 -5.961 -27.145 -2.230 1.00 0.00 C ATOM 289 C ILE A 22 -5.182 -27.909 -1.162 1.00 0.00 C ATOM 290 O ILE A 22 -5.605 -28.977 -0.717 1.00 0.00 O ATOM 291 CB ILE A 22 -5.580 -27.627 -3.635 1.00 0.00 C ATOM 292 CG1 ILE A 22 -6.507 -27.016 -4.699 1.00 0.00 C ATOM 293 CG2 ILE A 22 -5.597 -29.147 -3.727 1.00 0.00 C ATOM 294 CD1 ILE A 22 -6.079 -27.433 -6.114 1.00 0.00 C ATOM 0 H ILE A 22 -5.240 -25.329 -2.963 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.023 -27.326 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.562 -27.289 -3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.533 -27.335 -4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.492 -25.929 -4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.322 -29.454 -4.736 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.884 -29.563 -3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.597 -29.514 -3.496 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.753 -26.986 -6.845 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.061 -27.091 -6.302 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.119 -28.519 -6.201 1.00 0.00 H new ATOM 306 N GLY A 23 -4.046 -27.355 -0.754 1.00 0.00 N ATOM 307 CA GLY A 23 -3.210 -27.983 0.263 1.00 0.00 C ATOM 308 C GLY A 23 -3.467 -27.363 1.629 1.00 0.00 C ATOM 309 O GLY A 23 -2.541 -26.904 2.297 1.00 0.00 O ATOM 0 H GLY A 23 -3.682 -26.472 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.415 -29.053 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.159 -27.869 -0.002 1.00 0.00 H new ATOM 313 N TYR A 24 -4.731 -27.350 2.039 1.00 0.00 N ATOM 314 CA TYR A 24 -5.105 -26.778 3.335 1.00 0.00 C ATOM 315 C TYR A 24 -4.383 -27.505 4.464 1.00 0.00 C ATOM 316 O TYR A 24 -4.217 -26.958 5.554 1.00 0.00 O ATOM 317 CB TYR A 24 -6.622 -26.845 3.563 1.00 0.00 C ATOM 318 CG TYR A 24 -7.194 -25.528 4.022 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.473 -24.536 3.100 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.442 -25.309 5.367 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.999 -23.327 3.520 1.00 0.00 C ATOM 322 CE2 TYR A 24 -7.968 -24.099 5.787 1.00 0.00 C ATOM 323 CZ TYR A 24 -8.244 -23.114 4.861 1.00 0.00 C ATOM 324 OH TYR A 24 -8.767 -21.911 5.280 1.00 0.00 O ATOM 0 H TYR A 24 -5.511 -27.725 1.500 1.00 0.00 H new ATOM 0 HA TYR A 24 -4.807 -25.730 3.330 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.112 -27.148 2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.841 -27.612 4.306 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.280 -24.705 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.225 -26.083 6.089 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.217 -22.552 2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -8.162 -23.927 6.835 1.00 0.00 H new ATOM 0 HH TYR A 24 -8.880 -21.925 6.253 1.00 0.00 H new ATOM 334 N ALA A 25 -3.952 -28.738 4.203 1.00 0.00 N ATOM 335 CA ALA A 25 -3.245 -29.529 5.209 1.00 0.00 C ATOM 336 C ALA A 25 -1.925 -28.861 5.568 1.00 0.00 C ATOM 337 O ALA A 25 -1.561 -28.776 6.741 1.00 0.00 O ATOM 338 CB ALA A 25 -2.988 -30.944 4.686 1.00 0.00 C ATOM 0 H ALA A 25 -4.079 -29.209 3.307 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.866 -29.591 6.103 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.461 -31.522 5.445 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.939 -31.426 4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.381 -30.893 3.782 1.00 0.00 H new ATOM 344 N TRP A 26 -1.215 -28.384 4.553 1.00 0.00 N ATOM 345 CA TRP A 26 0.058 -27.716 4.761 1.00 0.00 C ATOM 346 C TRP A 26 -0.163 -26.413 5.515 1.00 0.00 C ATOM 347 O TRP A 26 0.649 -26.022 6.354 1.00 0.00 O ATOM 348 CB TRP A 26 0.715 -27.440 3.414 1.00 0.00 C ATOM 349 CG TRP A 26 1.689 -28.507 3.018 1.00 0.00 C ATOM 350 CD1 TRP A 26 1.695 -29.216 1.848 1.00 0.00 C ATOM 351 CD2 TRP A 26 2.805 -28.996 3.794 1.00 0.00 C ATOM 352 NE1 TRP A 26 2.741 -30.095 1.871 1.00 0.00 N ATOM 353 CE2 TRP A 26 3.437 -29.989 3.036 1.00 0.00 C ATOM 354 CE3 TRP A 26 3.328 -28.688 5.050 1.00 0.00 C ATOM 355 CZ2 TRP A 26 4.553 -30.667 3.494 1.00 0.00 C ATOM 356 CZ3 TRP A 26 4.447 -29.363 5.517 1.00 0.00 C ATOM 357 CH2 TRP A 26 5.055 -30.345 4.745 1.00 0.00 C ATOM 0 H TRP A 26 -1.502 -28.449 3.576 1.00 0.00 H new ATOM 0 HA TRP A 26 0.713 -28.357 5.351 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.056 -27.355 2.648 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.230 -26.480 3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.989 -29.100 1.039 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.969 -30.743 1.117 1.00 0.00 H new ATOM 0 HE3 TRP A 26 2.863 -27.926 5.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.022 -31.430 2.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.849 -29.123 6.490 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.925 -30.861 5.122 1.00 0.00 H new ATOM 368 N ALA A 27 -1.277 -25.749 5.217 1.00 0.00 N ATOM 369 CA ALA A 27 -1.620 -24.492 5.873 1.00 0.00 C ATOM 370 C ALA A 27 -2.066 -24.766 7.301 1.00 0.00 C ATOM 371 O ALA A 27 -1.627 -24.098 8.238 1.00 0.00 O ATOM 372 CB ALA A 27 -2.733 -23.786 5.104 1.00 0.00 C ATOM 0 H ALA A 27 -1.958 -26.062 4.525 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.742 -23.846 5.889 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.982 -22.849 5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.398 -23.579 4.088 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.615 -24.425 5.072 1.00 0.00 H new ATOM 378 N MET A 28 -2.931 -25.764 7.464 1.00 0.00 N ATOM 379 CA MET A 28 -3.424 -26.140 8.778 1.00 0.00 C ATOM 380 C MET A 28 -2.243 -26.443 9.687 1.00 0.00 C ATOM 381 O MET A 28 -2.239 -26.085 10.865 1.00 0.00 O ATOM 382 CB MET A 28 -4.329 -27.377 8.657 1.00 0.00 C ATOM 383 CG MET A 28 -5.625 -27.265 9.468 1.00 0.00 C ATOM 384 SD MET A 28 -5.413 -26.451 11.066 1.00 0.00 S ATOM 385 CE MET A 28 -7.059 -25.773 11.325 1.00 0.00 C ATOM 0 H MET A 28 -3.303 -26.325 6.698 1.00 0.00 H new ATOM 0 HA MET A 28 -4.004 -25.320 9.202 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.578 -27.534 7.608 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.776 -28.256 8.989 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.362 -26.714 8.884 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.029 -28.264 9.630 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.087 -25.239 12.275 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.301 -25.085 10.515 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.788 -26.583 11.343 1.00 0.00 H new ATOM 395 N VAL A 29 -1.230 -27.089 9.121 1.00 0.00 N ATOM 396 CA VAL A 29 -0.022 -27.426 9.862 1.00 0.00 C ATOM 397 C VAL A 29 0.705 -26.147 10.250 1.00 0.00 C ATOM 398 O VAL A 29 1.137 -25.983 11.391 1.00 0.00 O ATOM 399 CB VAL A 29 0.882 -28.309 9.004 1.00 0.00 C ATOM 400 CG1 VAL A 29 2.188 -28.617 9.729 1.00 0.00 C ATOM 401 CG2 VAL A 29 0.164 -29.600 8.626 1.00 0.00 C ATOM 0 H VAL A 29 -1.222 -27.391 8.147 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.289 -27.974 10.766 1.00 0.00 H new ATOM 0 HB VAL A 29 1.121 -27.764 8.091 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.815 -29.247 9.098 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.712 -27.686 9.946 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.972 -29.138 10.662 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.823 -30.217 8.015 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.107 -30.144 9.531 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.738 -29.363 8.062 1.00 0.00 H new ATOM 411 N VAL A 30 0.823 -25.236 9.288 1.00 0.00 N ATOM 412 CA VAL A 30 1.484 -23.955 9.512 1.00 0.00 C ATOM 413 C VAL A 30 0.726 -23.160 10.563 1.00 0.00 C ATOM 414 O VAL A 30 1.321 -22.457 11.380 1.00 0.00 O ATOM 415 CB VAL A 30 1.545 -23.177 8.202 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.158 -21.797 8.418 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.335 -23.956 7.153 1.00 0.00 C ATOM 0 H VAL A 30 0.467 -25.363 8.341 1.00 0.00 H new ATOM 0 HA VAL A 30 2.499 -24.128 9.870 1.00 0.00 H new ATOM 0 HB VAL A 30 0.526 -23.043 7.839 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.191 -21.261 7.469 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.552 -21.237 9.130 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.170 -21.905 8.809 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.368 -23.386 6.225 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.350 -24.123 7.512 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.851 -24.916 6.972 1.00 0.00 H new ATOM 427 N VAL A 31 -0.594 -23.289 10.543 1.00 0.00 N ATOM 428 CA VAL A 31 -1.449 -22.601 11.499 1.00 0.00 C ATOM 429 C VAL A 31 -1.179 -23.148 12.901 1.00 0.00 C ATOM 430 O VAL A 31 -0.867 -22.399 13.826 1.00 0.00 O ATOM 431 CB VAL A 31 -2.922 -22.786 11.071 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.846 -23.127 12.245 1.00 0.00 C ATOM 433 CG2 VAL A 31 -3.424 -21.532 10.359 1.00 0.00 C ATOM 0 H VAL A 31 -1.098 -23.868 9.871 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.236 -21.532 11.518 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.948 -23.636 10.389 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.867 -23.245 11.882 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.516 -24.056 12.709 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.813 -22.323 12.980 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.463 -21.674 10.062 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.352 -20.678 11.032 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.815 -21.348 9.474 1.00 0.00 H new ATOM 443 N ILE A 32 -1.312 -24.460 13.039 1.00 0.00 N ATOM 444 CA ILE A 32 -1.095 -25.129 14.314 1.00 0.00 C ATOM 445 C ILE A 32 0.332 -24.886 14.811 1.00 0.00 C ATOM 446 O ILE A 32 0.568 -24.833 16.018 1.00 0.00 O ATOM 447 CB ILE A 32 -1.379 -26.627 14.146 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.883 -26.873 14.031 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.796 -27.450 15.300 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.193 -28.362 13.908 1.00 0.00 C ATOM 0 H ILE A 32 -1.571 -25.086 12.277 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.774 -24.722 15.064 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.891 -26.952 13.227 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.388 -26.465 14.906 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.275 -26.345 13.162 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.019 -28.505 15.143 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.284 -27.309 15.338 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.238 -27.122 16.241 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.271 -28.504 13.828 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.707 -28.762 13.018 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.823 -28.885 14.790 1.00 0.00 H new ATOM 462 N VAL A 33 1.283 -24.739 13.887 1.00 0.00 N ATOM 463 CA VAL A 33 2.670 -24.506 14.255 1.00 0.00 C ATOM 464 C VAL A 33 2.765 -23.358 15.260 1.00 0.00 C ATOM 465 O VAL A 33 3.489 -23.451 16.252 1.00 0.00 O ATOM 466 CB VAL A 33 3.489 -24.207 12.996 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.861 -23.639 13.346 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.646 -25.473 12.160 1.00 0.00 C ATOM 0 H VAL A 33 1.113 -24.778 12.882 1.00 0.00 H new ATOM 0 HA VAL A 33 3.076 -25.399 14.730 1.00 0.00 H new ATOM 0 HB VAL A 33 2.951 -23.456 12.417 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.416 -23.438 12.430 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.739 -22.712 13.907 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.410 -24.360 13.952 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.230 -25.249 11.267 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.158 -26.235 12.747 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.662 -25.840 11.868 1.00 0.00 H new ATOM 478 N GLY A 34 2.030 -22.282 14.999 1.00 0.00 N ATOM 479 CA GLY A 34 2.033 -21.122 15.887 1.00 0.00 C ATOM 480 C GLY A 34 1.777 -21.548 17.326 1.00 0.00 C ATOM 481 O GLY A 34 2.421 -21.056 18.253 1.00 0.00 O ATOM 0 H GLY A 34 1.426 -22.188 14.183 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.992 -20.608 15.819 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.268 -20.413 15.570 1.00 0.00 H new ATOM 485 N ALA A 35 0.837 -22.470 17.506 1.00 0.00 N ATOM 486 CA ALA A 35 0.498 -22.973 18.832 1.00 0.00 C ATOM 487 C ALA A 35 1.430 -24.114 19.214 1.00 0.00 C ATOM 488 O ALA A 35 1.783 -24.277 20.382 1.00 0.00 O ATOM 489 CB ALA A 35 -0.950 -23.453 18.854 1.00 0.00 C ATOM 0 H ALA A 35 0.295 -22.885 16.748 1.00 0.00 H new ATOM 0 HA ALA A 35 0.615 -22.166 19.555 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.194 -23.827 19.848 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.612 -22.624 18.605 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.080 -24.252 18.124 1.00 0.00 H new ATOM 495 N THR A 36 1.831 -24.901 18.219 1.00 0.00 N ATOM 496 CA THR A 36 2.731 -26.023 18.453 1.00 0.00 C ATOM 497 C THR A 36 3.996 -25.539 19.143 1.00 0.00 C ATOM 498 O THR A 36 4.568 -26.238 19.980 1.00 0.00 O ATOM 499 CB THR A 36 3.083 -26.697 17.129 1.00 0.00 C ATOM 500 OG1 THR A 36 1.923 -26.824 16.323 1.00 0.00 O ATOM 501 CG2 THR A 36 3.705 -28.069 17.372 1.00 0.00 C ATOM 0 H THR A 36 1.547 -24.782 17.247 1.00 0.00 H new ATOM 0 HA THR A 36 2.232 -26.748 19.096 1.00 0.00 H new ATOM 0 HB THR A 36 3.811 -26.075 16.608 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.223 -26.227 16.661 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.949 -28.533 16.416 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.614 -27.957 17.963 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.997 -28.699 17.911 1.00 0.00 H new