USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 1.22 (180deg=1.11) USER MOD Single : A 18 SER OG : rot -38:sc= 1.08 USER MOD Single : A 21 THR OG1 : rot -51:sc= 0.355 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 2.08 (180deg=0.898) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.986 -25.015 -2.252 1.00 0.00 N ATOM 22 CA LEU A 2 -10.784 -24.238 -2.474 1.00 0.00 C ATOM 23 C LEU A 2 -11.221 -22.781 -2.535 1.00 0.00 C ATOM 24 O LEU A 2 -12.407 -22.541 -2.774 1.00 0.00 O ATOM 25 CB LEU A 2 -10.079 -24.592 -3.819 1.00 0.00 C ATOM 26 CG LEU A 2 -9.529 -26.033 -3.927 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.521 -26.990 -4.609 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.202 -26.049 -4.702 1.00 0.00 C ATOM 0 HA LEU A 2 -10.074 -24.445 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.786 -24.430 -4.633 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.254 -23.895 -3.970 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.369 -26.381 -2.906 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.087 -27.988 -4.660 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.446 -27.026 -4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.734 -26.635 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.831 -27.072 -4.767 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.362 -25.656 -5.706 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.470 -25.430 -4.183 1.00 0.00 H new ATOM 40 N PRO A 3 -10.374 -21.770 -2.356 1.00 0.00 N ATOM 41 CA PRO A 3 -10.880 -20.404 -2.277 1.00 0.00 C ATOM 42 C PRO A 3 -10.944 -19.806 -3.674 1.00 0.00 C ATOM 43 O PRO A 3 -9.935 -19.395 -4.250 1.00 0.00 O ATOM 44 CB PRO A 3 -9.849 -19.685 -1.385 1.00 0.00 C ATOM 45 CG PRO A 3 -8.551 -20.480 -1.571 1.00 0.00 C ATOM 46 CD PRO A 3 -9.054 -21.912 -1.732 1.00 0.00 C ATOM 0 HA PRO A 3 -11.888 -20.325 -1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.723 -18.645 -1.685 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.164 -19.679 -0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.994 -20.146 -2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.887 -20.378 -0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.382 -22.501 -2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.122 -22.419 -0.770 1.00 0.00 H new ATOM 54 N ILE A 4 -12.169 -19.713 -4.226 1.00 0.00 N ATOM 55 CA ILE A 4 -12.443 -19.301 -5.595 1.00 0.00 C ATOM 56 C ILE A 4 -11.989 -17.883 -5.894 1.00 0.00 C ATOM 57 O ILE A 4 -11.357 -17.620 -6.914 1.00 0.00 O ATOM 58 CB ILE A 4 -13.927 -19.468 -5.930 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.456 -20.880 -5.558 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.174 -19.165 -7.426 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.708 -22.052 -6.210 1.00 0.00 C ATOM 0 H ILE A 4 -13.017 -19.933 -3.704 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.856 -19.960 -6.234 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.484 -18.751 -5.326 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.406 -20.995 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.508 -20.941 -5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.233 -19.287 -7.652 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.872 -18.141 -7.644 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.591 -19.853 -8.038 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.153 -22.993 -5.887 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.779 -21.971 -7.295 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.660 -22.026 -5.912 1.00 0.00 H new ATOM 73 N LEU A 5 -12.248 -16.933 -4.974 1.00 0.00 N ATOM 74 CA LEU A 5 -11.847 -15.542 -5.096 1.00 0.00 C ATOM 75 C LEU A 5 -10.335 -15.371 -5.184 1.00 0.00 C ATOM 76 O LEU A 5 -9.827 -14.625 -6.017 1.00 0.00 O ATOM 77 CB LEU A 5 -12.375 -14.690 -3.907 1.00 0.00 C ATOM 78 CG LEU A 5 -13.915 -14.551 -3.772 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.580 -14.078 -5.074 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.625 -15.801 -3.220 1.00 0.00 C ATOM 0 H LEU A 5 -12.754 -17.129 -4.110 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.291 -15.192 -6.028 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.991 -15.122 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.950 -13.690 -3.991 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.044 -13.774 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.657 -13.998 -4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.179 -13.104 -5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.377 -14.796 -5.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.697 -15.614 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.441 -16.646 -3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.240 -16.029 -2.226 1.00 0.00 H new ATOM 92 N ALA A 6 -9.570 -16.108 -4.351 1.00 0.00 N ATOM 93 CA ALA A 6 -8.121 -16.135 -4.401 1.00 0.00 C ATOM 94 C ALA A 6 -7.586 -16.722 -5.703 1.00 0.00 C ATOM 95 O ALA A 6 -6.662 -16.186 -6.306 1.00 0.00 O ATOM 96 CB ALA A 6 -7.574 -16.929 -3.200 1.00 0.00 C ATOM 0 H ALA A 6 -9.961 -16.703 -3.621 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.777 -15.102 -4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.485 -16.947 -3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.894 -16.453 -2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.955 -17.950 -3.235 1.00 0.00 H new ATOM 102 N SER A 7 -8.191 -17.824 -6.194 1.00 0.00 N ATOM 103 CA SER A 7 -7.853 -18.430 -7.480 1.00 0.00 C ATOM 104 C SER A 7 -8.127 -17.518 -8.674 1.00 0.00 C ATOM 105 O SER A 7 -7.295 -17.361 -9.567 1.00 0.00 O ATOM 106 CB SER A 7 -8.618 -19.768 -7.674 1.00 0.00 C ATOM 107 OG SER A 7 -8.144 -20.511 -8.800 1.00 0.00 O ATOM 0 H SER A 7 -8.934 -18.316 -5.697 1.00 0.00 H new ATOM 0 HA SER A 7 -6.778 -18.609 -7.448 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.517 -20.374 -6.774 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.680 -19.560 -7.801 1.00 0.00 H new ATOM 0 HG SER A 7 -8.654 -21.344 -8.880 1.00 0.00 H new ATOM 113 N LEU A 8 -9.294 -16.840 -8.689 1.00 0.00 N ATOM 114 CA LEU A 8 -9.657 -15.858 -9.697 1.00 0.00 C ATOM 115 C LEU A 8 -8.718 -14.661 -9.693 1.00 0.00 C ATOM 116 O LEU A 8 -8.205 -14.248 -10.734 1.00 0.00 O ATOM 117 CB LEU A 8 -11.132 -15.426 -9.466 1.00 0.00 C ATOM 118 CG LEU A 8 -11.812 -14.538 -10.543 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.456 -13.044 -10.439 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.591 -15.055 -11.973 1.00 0.00 C ATOM 0 H LEU A 8 -10.015 -16.973 -7.980 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.561 -16.312 -10.683 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.730 -16.330 -9.353 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.178 -14.893 -8.517 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.876 -14.619 -10.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.970 -12.492 -11.226 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.766 -12.663 -9.466 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.379 -12.918 -10.552 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.090 -14.393 -12.680 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.523 -15.080 -12.190 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.003 -16.060 -12.064 1.00 0.00 H new ATOM 132 N ALA A 9 -8.405 -14.121 -8.496 1.00 0.00 N ATOM 133 CA ALA A 9 -7.441 -13.059 -8.310 1.00 0.00 C ATOM 134 C ALA A 9 -6.034 -13.447 -8.746 1.00 0.00 C ATOM 135 O ALA A 9 -5.351 -12.674 -9.406 1.00 0.00 O ATOM 136 CB ALA A 9 -7.433 -12.616 -6.835 1.00 0.00 C ATOM 0 H ALA A 9 -8.835 -14.430 -7.624 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.750 -12.232 -8.950 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.705 -11.816 -6.699 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.424 -12.256 -6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.164 -13.462 -6.202 1.00 0.00 H new ATOM 142 N ALA A 10 -5.584 -14.677 -8.437 1.00 0.00 N ATOM 143 CA ALA A 10 -4.314 -15.217 -8.876 1.00 0.00 C ATOM 144 C ALA A 10 -4.163 -15.326 -10.391 1.00 0.00 C ATOM 145 O ALA A 10 -3.094 -15.059 -10.930 1.00 0.00 O ATOM 146 CB ALA A 10 -4.086 -16.598 -8.232 1.00 0.00 C ATOM 0 H ALA A 10 -6.118 -15.327 -7.860 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.558 -14.503 -8.550 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.129 -17.001 -8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.079 -16.497 -7.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.888 -17.274 -8.528 1.00 0.00 H new ATOM 152 N LYS A 11 -5.221 -15.714 -11.133 1.00 0.00 N ATOM 153 CA LYS A 11 -5.173 -15.659 -12.586 1.00 0.00 C ATOM 154 C LYS A 11 -5.298 -14.247 -13.163 1.00 0.00 C ATOM 155 O LYS A 11 -4.515 -13.832 -14.016 1.00 0.00 O ATOM 156 CB LYS A 11 -6.280 -16.541 -13.222 1.00 0.00 C ATOM 157 CG LYS A 11 -6.110 -18.041 -12.919 1.00 0.00 C ATOM 158 CD LYS A 11 -7.066 -18.950 -13.719 1.00 0.00 C ATOM 159 CE LYS A 11 -6.731 -19.029 -15.217 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.642 -19.969 -15.914 1.00 0.00 N ATOM 0 H LYS A 11 -6.099 -16.061 -10.747 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.183 -16.037 -12.839 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.253 -16.211 -12.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.278 -16.393 -14.302 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.082 -18.331 -13.135 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.271 -18.208 -11.854 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.038 -19.954 -13.296 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.086 -18.583 -13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.812 -18.038 -15.665 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.699 -19.354 -15.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.397 -20.006 -16.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.545 -20.918 -15.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.624 -19.644 -15.808 1.00 0.00 H new ATOM 174 N PHE A 12 -6.299 -13.460 -12.722 1.00 0.00 N ATOM 175 CA PHE A 12 -6.593 -12.163 -13.311 1.00 0.00 C ATOM 176 C PHE A 12 -5.600 -11.074 -12.902 1.00 0.00 C ATOM 177 O PHE A 12 -5.082 -10.299 -13.714 1.00 0.00 O ATOM 178 CB PHE A 12 -8.040 -11.761 -12.907 1.00 0.00 C ATOM 179 CG PHE A 12 -8.514 -10.520 -13.615 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.698 -9.320 -12.907 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.772 -10.544 -14.995 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.128 -8.162 -13.567 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.203 -9.388 -15.659 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.381 -8.196 -14.944 1.00 0.00 C ATOM 0 H PHE A 12 -6.917 -13.714 -11.951 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.501 -12.254 -14.393 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.718 -12.584 -13.131 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.081 -11.599 -11.830 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.506 -9.291 -11.845 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.637 -11.461 -15.549 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.264 -7.244 -13.015 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.398 -9.416 -16.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.713 -7.304 -15.455 1.00 0.00 H new ATOM 194 N GLY A 13 -5.281 -11.003 -11.602 1.00 0.00 N ATOM 195 CA GLY A 13 -4.579 -9.881 -11.013 1.00 0.00 C ATOM 196 C GLY A 13 -3.547 -10.229 -9.974 1.00 0.00 C ATOM 197 O GLY A 13 -3.576 -9.581 -8.931 1.00 0.00 O ATOM 0 H GLY A 13 -5.511 -11.737 -10.932 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.090 -9.322 -11.811 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.313 -9.214 -10.560 1.00 0.00 H new ATOM 201 N PRO A 14 -2.557 -11.122 -10.155 1.00 0.00 N ATOM 202 CA PRO A 14 -1.493 -11.352 -9.166 1.00 0.00 C ATOM 203 C PRO A 14 -0.579 -10.141 -9.090 1.00 0.00 C ATOM 204 O PRO A 14 0.240 -10.009 -8.184 1.00 0.00 O ATOM 205 CB PRO A 14 -0.767 -12.590 -9.711 1.00 0.00 C ATOM 206 CG PRO A 14 -0.936 -12.489 -11.231 1.00 0.00 C ATOM 207 CD PRO A 14 -2.342 -11.907 -11.375 1.00 0.00 C ATOM 0 HA PRO A 14 -1.858 -11.505 -8.150 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.285 -12.591 -9.427 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.203 -13.510 -9.322 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.182 -11.842 -11.680 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.849 -13.462 -11.714 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.421 -11.282 -12.265 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.087 -12.696 -11.472 1.00 0.00 H new ATOM 215 N LYS A 15 -0.796 -9.217 -10.036 1.00 0.00 N ATOM 216 CA LYS A 15 -0.351 -7.854 -10.121 1.00 0.00 C ATOM 217 C LYS A 15 -0.601 -7.097 -8.813 1.00 0.00 C ATOM 218 O LYS A 15 0.317 -6.519 -8.239 1.00 0.00 O ATOM 219 CB LYS A 15 -1.173 -7.186 -11.269 1.00 0.00 C ATOM 220 CG LYS A 15 -1.205 -7.947 -12.622 1.00 0.00 C ATOM 221 CD LYS A 15 -2.285 -7.375 -13.570 1.00 0.00 C ATOM 222 CE LYS A 15 -2.367 -7.982 -14.987 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.851 -9.386 -14.992 1.00 0.00 N ATOM 0 H LYS A 15 -1.359 -9.457 -10.852 1.00 0.00 H new ATOM 0 HA LYS A 15 0.722 -7.825 -10.312 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.199 -7.056 -10.925 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.767 -6.190 -11.446 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.228 -7.881 -13.101 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.401 -9.004 -12.441 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.256 -7.500 -13.091 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.114 -6.303 -13.670 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.032 -7.373 -15.599 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.381 -7.942 -15.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.836 -9.755 -15.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.233 -9.968 -14.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.823 -9.419 -14.624 1.00 0.00 H new ATOM 237 N LEU A 16 -1.839 -7.143 -8.263 1.00 0.00 N ATOM 238 CA LEU A 16 -2.177 -6.475 -7.014 1.00 0.00 C ATOM 239 C LEU A 16 -1.484 -7.079 -5.801 1.00 0.00 C ATOM 240 O LEU A 16 -1.004 -6.361 -4.925 1.00 0.00 O ATOM 241 CB LEU A 16 -3.713 -6.328 -6.824 1.00 0.00 C ATOM 242 CG LEU A 16 -4.513 -7.597 -6.453 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.735 -7.715 -4.936 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.872 -7.613 -7.170 1.00 0.00 C ATOM 0 H LEU A 16 -2.619 -7.647 -8.684 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.778 -5.464 -7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.886 -5.583 -6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.129 -5.927 -7.748 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.919 -8.451 -6.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.301 -8.621 -4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.771 -7.761 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.290 -6.847 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.418 -8.515 -6.894 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.449 -6.736 -6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.715 -7.600 -8.248 1.00 0.00 H new ATOM 256 N PHE A 17 -1.361 -8.426 -5.749 1.00 0.00 N ATOM 257 CA PHE A 17 -0.643 -9.132 -4.702 1.00 0.00 C ATOM 258 C PHE A 17 0.830 -8.760 -4.668 1.00 0.00 C ATOM 259 O PHE A 17 1.377 -8.479 -3.606 1.00 0.00 O ATOM 260 CB PHE A 17 -0.762 -10.675 -4.840 1.00 0.00 C ATOM 261 CG PHE A 17 -2.178 -11.177 -4.701 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.632 -12.208 -5.543 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.043 -10.702 -3.697 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.923 -12.732 -5.410 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.336 -11.224 -3.559 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.776 -12.237 -4.417 1.00 0.00 C ATOM 0 H PHE A 17 -1.768 -9.046 -6.449 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.115 -8.821 -3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.370 -10.978 -5.811 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.139 -11.150 -4.082 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.974 -12.601 -6.304 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.706 -9.926 -3.025 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.260 -13.516 -6.072 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.993 -10.844 -2.790 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.774 -12.637 -4.313 1.00 0.00 H new ATOM 276 N SER A 18 1.489 -8.678 -5.843 1.00 0.00 N ATOM 277 CA SER A 18 2.886 -8.265 -5.957 1.00 0.00 C ATOM 278 C SER A 18 3.160 -6.865 -5.422 1.00 0.00 C ATOM 279 O SER A 18 4.156 -6.621 -4.745 1.00 0.00 O ATOM 280 CB SER A 18 3.432 -8.407 -7.410 1.00 0.00 C ATOM 281 OG SER A 18 2.938 -7.420 -8.321 1.00 0.00 O ATOM 0 H SER A 18 1.056 -8.900 -6.739 1.00 0.00 H new ATOM 0 HA SER A 18 3.429 -8.960 -5.316 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.520 -8.350 -7.385 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.174 -9.396 -7.788 1.00 0.00 H new ATOM 0 HG SER A 18 1.994 -7.241 -8.129 1.00 0.00 H new ATOM 287 N LEU A 19 2.240 -5.908 -5.674 1.00 0.00 N ATOM 288 CA LEU A 19 2.310 -4.570 -5.126 1.00 0.00 C ATOM 289 C LEU A 19 2.212 -4.520 -3.607 1.00 0.00 C ATOM 290 O LEU A 19 2.955 -3.778 -2.960 1.00 0.00 O ATOM 291 CB LEU A 19 1.202 -3.665 -5.722 1.00 0.00 C ATOM 292 CG LEU A 19 1.335 -3.400 -7.236 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.069 -2.714 -7.768 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.573 -2.554 -7.574 1.00 0.00 C ATOM 0 H LEU A 19 1.427 -6.062 -6.271 1.00 0.00 H new ATOM 0 HA LEU A 19 3.298 -4.203 -5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.233 -4.126 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.210 -2.710 -5.197 1.00 0.00 H new ATOM 0 HG LEU A 19 1.459 -4.368 -7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.176 -2.532 -8.837 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.794 -3.357 -7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.075 -1.765 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.622 -2.395 -8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.505 -1.591 -7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.471 -3.075 -7.243 1.00 0.00 H new ATOM 306 N VAL A 20 1.303 -5.297 -2.978 1.00 0.00 N ATOM 307 CA VAL A 20 1.137 -5.254 -1.531 1.00 0.00 C ATOM 308 C VAL A 20 2.103 -6.161 -0.767 1.00 0.00 C ATOM 309 O VAL A 20 2.913 -5.666 0.024 1.00 0.00 O ATOM 310 CB VAL A 20 -0.324 -5.428 -1.104 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.922 -6.802 -1.467 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.481 -5.128 0.401 1.00 0.00 C ATOM 0 H VAL A 20 0.684 -5.952 -3.455 1.00 0.00 H new ATOM 0 HA VAL A 20 1.423 -4.244 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.901 -4.703 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.958 -6.848 -1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.883 -6.942 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.348 -7.589 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.524 -5.256 0.691 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.142 -5.814 0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.172 -4.102 0.602 1.00 0.00 H new ATOM 322 N THR A 21 2.132 -7.489 -1.026 1.00 0.00 N ATOM 323 CA THR A 21 2.806 -8.477 -0.174 1.00 0.00 C ATOM 324 C THR A 21 4.215 -8.766 -0.663 1.00 0.00 C ATOM 325 O THR A 21 4.635 -9.901 -0.879 1.00 0.00 O ATOM 326 CB THR A 21 1.997 -9.755 0.105 1.00 0.00 C ATOM 327 OG1 THR A 21 2.707 -10.682 0.914 1.00 0.00 O ATOM 328 CG2 THR A 21 1.552 -10.491 -1.165 1.00 0.00 C ATOM 0 H THR A 21 1.681 -7.902 -1.843 1.00 0.00 H new ATOM 0 HA THR A 21 2.884 -8.004 0.805 1.00 0.00 H new ATOM 0 HB THR A 21 1.114 -9.393 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.594 -10.840 0.529 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.987 -11.382 -0.890 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.923 -9.833 -1.765 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.429 -10.782 -1.743 1.00 0.00 H new ATOM 336 N LYS A 22 5.002 -7.688 -0.789 1.00 0.00 N ATOM 337 CA LYS A 22 6.407 -7.675 -1.149 1.00 0.00 C ATOM 338 C LYS A 22 7.286 -8.420 -0.147 1.00 0.00 C ATOM 339 O LYS A 22 8.220 -9.132 -0.500 1.00 0.00 O ATOM 340 CB LYS A 22 6.870 -6.198 -1.216 1.00 0.00 C ATOM 341 CG LYS A 22 6.069 -5.353 -2.224 1.00 0.00 C ATOM 342 CD LYS A 22 6.339 -3.842 -2.104 1.00 0.00 C ATOM 343 CE LYS A 22 5.825 -3.176 -0.817 1.00 0.00 C ATOM 344 NZ LYS A 22 4.358 -3.292 -0.709 1.00 0.00 N ATOM 0 H LYS A 22 4.641 -6.747 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 22 6.512 -8.183 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.780 -5.751 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.926 -6.167 -1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.313 -5.679 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.005 -5.537 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.414 -3.677 -2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.884 -3.341 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.295 -3.641 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.111 -2.124 -0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.999 -2.563 -0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.929 -3.162 -1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.110 -4.233 -0.343 1.00 0.00 H new