USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -15:sc= 0.743 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 160:sc= -0.0772 (180deg=-0.54) USER MOD Single : A 19 MET CE :methyl 170:sc= 0 (180deg=-0.0978) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 -3.410 3.722 -5.891 1.00 1.00 N ATOM 63 CA TYR A 4 -3.914 4.796 -5.020 1.00 1.00 C ATOM 64 C TYR A 4 -2.756 5.632 -4.493 1.00 1.00 C ATOM 65 O TYR A 4 -2.752 6.849 -4.628 1.00 1.00 O ATOM 66 CB TYR A 4 -4.698 4.197 -3.838 1.00 1.00 C ATOM 67 CG TYR A 4 -5.704 3.196 -4.382 1.00 1.00 C ATOM 68 CD1 TYR A 4 -5.293 1.885 -4.664 1.00 1.00 C ATOM 69 CD2 TYR A 4 -7.035 3.575 -4.623 1.00 1.00 C ATOM 70 CE1 TYR A 4 -6.203 0.959 -5.177 1.00 1.00 C ATOM 71 CE2 TYR A 4 -7.943 2.648 -5.137 1.00 1.00 C ATOM 72 CZ TYR A 4 -7.530 1.338 -5.415 1.00 1.00 C ATOM 73 OH TYR A 4 -8.429 0.424 -5.924 1.00 1.00 O ATOM 0 HA TYR A 4 -4.578 5.433 -5.604 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -4.017 3.708 -3.141 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.209 4.985 -3.285 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -4.270 1.591 -4.484 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -7.356 4.584 -4.410 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -5.883 -0.050 -5.390 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -8.966 2.941 -5.321 1.00 1.00 H new ATOM 0 HH TYR A 4 -9.305 0.850 -6.028 1.00 1.00 H new ATOM 83 N THR A 5 -1.769 4.945 -3.913 1.00 1.00 N ATOM 84 CA THR A 5 -0.577 5.593 -3.371 1.00 1.00 C ATOM 85 C THR A 5 -0.949 6.633 -2.321 1.00 1.00 C ATOM 86 O THR A 5 -0.173 7.534 -2.001 1.00 1.00 O ATOM 87 CB THR A 5 0.238 6.229 -4.512 1.00 1.00 C ATOM 88 OG1 THR A 5 -0.397 7.423 -4.946 1.00 1.00 O ATOM 89 CG2 THR A 5 0.337 5.243 -5.690 1.00 1.00 C ATOM 0 H THR A 5 -1.775 3.931 -3.807 1.00 1.00 H new ATOM 0 HA THR A 5 0.038 4.838 -2.881 1.00 1.00 H new ATOM 0 HB THR A 5 1.239 6.463 -4.150 1.00 1.00 H new ATOM 0 HG1 THR A 5 -1.313 7.452 -4.598 1.00 1.00 H new ATOM 0 HG21 THR A 5 0.914 5.696 -6.496 1.00 1.00 H new ATOM 0 HG22 THR A 5 0.831 4.329 -5.359 1.00 1.00 H new ATOM 0 HG23 THR A 5 -0.664 5.005 -6.050 1.00 1.00 H new ATOM 97 N ILE A 6 -2.158 6.472 -1.787 1.00 1.00 N ATOM 98 CA ILE A 6 -2.727 7.348 -0.746 1.00 1.00 C ATOM 99 C ILE A 6 -3.120 6.463 0.448 1.00 1.00 C ATOM 100 O ILE A 6 -3.699 5.393 0.267 1.00 1.00 O ATOM 101 CB ILE A 6 -3.955 8.080 -1.356 1.00 1.00 C ATOM 102 CG1 ILE A 6 -3.492 9.037 -2.514 1.00 1.00 C ATOM 103 CG2 ILE A 6 -4.715 8.905 -0.282 1.00 1.00 C ATOM 104 CD1 ILE A 6 -4.625 9.231 -3.535 1.00 1.00 C ATOM 0 H ILE A 6 -2.786 5.718 -2.065 1.00 1.00 H new ATOM 0 HA ILE A 6 -2.017 8.100 -0.400 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.630 7.321 -1.750 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.197 10.002 -2.101 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -2.615 8.621 -3.009 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -5.568 9.404 -0.743 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -5.066 8.240 0.507 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -4.045 9.651 0.145 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -4.288 9.896 -4.330 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.900 8.266 -3.961 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -5.491 9.668 -3.039 1.00 1.00 H new ATOM 116 N LYS A 7 -2.772 6.891 1.663 1.00 1.00 N ATOM 117 CA LYS A 7 -3.074 6.114 2.875 1.00 1.00 C ATOM 118 C LYS A 7 -4.554 6.249 3.251 1.00 1.00 C ATOM 119 O LYS A 7 -4.897 6.362 4.429 1.00 1.00 O ATOM 120 CB LYS A 7 -2.200 6.644 4.020 1.00 1.00 C ATOM 121 CG LYS A 7 -0.714 6.432 3.682 1.00 1.00 C ATOM 122 CD LYS A 7 0.160 7.021 4.797 1.00 1.00 C ATOM 123 CE LYS A 7 1.642 6.801 4.471 1.00 1.00 C ATOM 124 NZ LYS A 7 2.482 7.394 5.551 1.00 1.00 N ATOM 0 H LYS A 7 -2.282 7.768 1.838 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.865 5.060 2.692 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.398 7.704 4.181 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.448 6.129 4.948 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.506 5.368 3.567 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.476 6.908 2.731 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.043 8.086 4.905 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.085 6.551 5.750 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.850 5.735 4.377 1.00 1.00 H new ATOM 0 HE3 LYS A 7 1.886 7.259 3.513 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.487 7.245 5.330 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 2.290 8.414 5.620 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 2.255 6.937 6.457 1.00 1.00 H new ATOM 138 N LEU A 8 -5.427 6.261 2.241 1.00 1.00 N ATOM 139 CA LEU A 8 -6.858 6.410 2.450 1.00 1.00 C ATOM 140 C LEU A 8 -7.478 5.148 3.098 1.00 1.00 C ATOM 141 O LEU A 8 -6.842 4.096 3.150 1.00 1.00 O ATOM 142 CB LEU A 8 -7.551 6.708 1.075 1.00 1.00 C ATOM 143 CG LEU A 8 -6.956 5.863 -0.085 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.022 4.348 0.215 1.00 1.00 C ATOM 145 CD2 LEU A 8 -7.720 6.170 -1.391 1.00 1.00 C ATOM 0 H LEU A 8 -5.157 6.168 1.262 1.00 1.00 H new ATOM 0 HA LEU A 8 -7.020 7.241 3.137 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.619 6.505 1.158 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.445 7.767 0.840 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.906 6.134 -0.193 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.596 3.793 -0.621 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.456 4.131 1.121 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.061 4.050 0.357 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -7.302 5.577 -2.205 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -8.773 5.920 -1.264 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -7.624 7.230 -1.628 1.00 1.00 H new ATOM 157 N PRO A 9 -8.728 5.209 3.555 1.00 1.00 N ATOM 158 CA PRO A 9 -9.457 4.049 4.126 1.00 1.00 C ATOM 159 C PRO A 9 -10.512 3.597 3.100 1.00 1.00 C ATOM 160 O PRO A 9 -11.710 3.599 3.378 1.00 1.00 O ATOM 161 CB PRO A 9 -10.089 4.685 5.372 1.00 1.00 C ATOM 162 CG PRO A 9 -10.430 6.114 4.943 1.00 1.00 C ATOM 163 CD PRO A 9 -9.631 6.379 3.628 1.00 1.00 C ATOM 0 HA PRO A 9 -8.864 3.165 4.361 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -10.980 4.142 5.686 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.398 4.678 6.215 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -11.501 6.225 4.776 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -10.153 6.829 5.717 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -10.288 6.438 2.760 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -9.077 7.316 3.673 1.00 1.00 H new ATOM 171 N LYS A 10 -10.023 3.284 1.901 1.00 1.00 N ATOM 172 CA LYS A 10 -10.863 2.889 0.766 1.00 1.00 C ATOM 173 C LYS A 10 -11.797 4.044 0.367 1.00 1.00 C ATOM 174 O LYS A 10 -12.998 3.849 0.177 1.00 1.00 O ATOM 175 CB LYS A 10 -11.676 1.615 1.085 1.00 1.00 C ATOM 176 CG LYS A 10 -10.721 0.437 1.335 1.00 1.00 C ATOM 177 CD LYS A 10 -11.526 -0.835 1.643 1.00 1.00 C ATOM 178 CE LYS A 10 -10.572 -2.016 1.855 1.00 1.00 C ATOM 179 NZ LYS A 10 -9.676 -1.729 3.012 1.00 1.00 N ATOM 0 H LYS A 10 -9.026 3.297 1.686 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.209 2.661 -0.075 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -12.301 1.781 1.963 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.346 1.383 0.257 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -10.092 0.276 0.460 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -10.056 0.667 2.168 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -12.135 -0.684 2.534 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -12.210 -1.051 0.822 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -11.140 -2.928 2.039 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -9.980 -2.185 0.956 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -9.277 -2.620 3.371 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -8.904 -1.102 2.706 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -10.221 -1.265 3.766 1.00 1.00 H new ATOM 193 N PHE A 11 -11.221 5.248 0.233 1.00 1.00 N ATOM 194 CA PHE A 11 -11.989 6.440 -0.157 1.00 1.00 C ATOM 195 C PHE A 11 -12.537 6.276 -1.567 1.00 1.00 C ATOM 196 O PHE A 11 -13.740 6.111 -1.770 1.00 1.00 O ATOM 197 CB PHE A 11 -11.082 7.684 -0.104 1.00 1.00 C ATOM 198 CG PHE A 11 -11.883 8.962 -0.364 1.00 1.00 C ATOM 199 CD1 PHE A 11 -12.107 9.400 -1.679 1.00 1.00 C ATOM 200 CD2 PHE A 11 -12.388 9.712 0.712 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.834 10.573 -1.915 1.00 1.00 C ATOM 202 CE2 PHE A 11 -13.116 10.885 0.472 1.00 1.00 C ATOM 203 CZ PHE A 11 -13.338 11.315 -0.840 1.00 1.00 C ATOM 0 H PHE A 11 -10.228 5.422 0.389 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.820 6.563 0.537 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -10.600 7.745 0.872 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.289 7.591 -0.846 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.718 8.831 -2.510 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -12.215 9.384 1.726 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -13.006 10.906 -2.928 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -13.506 11.457 1.301 1.00 1.00 H new ATOM 0 HZ PHE A 11 -13.898 12.220 -1.024 1.00 1.00 H new ATOM 213 N LEU A 12 -11.630 6.313 -2.540 1.00 1.00 N ATOM 214 CA LEU A 12 -12.000 6.166 -3.941 1.00 1.00 C ATOM 215 C LEU A 12 -12.618 4.787 -4.153 1.00 1.00 C ATOM 216 O LEU A 12 -13.487 4.608 -4.979 1.00 1.00 O ATOM 217 CB LEU A 12 -10.738 6.280 -4.844 1.00 1.00 C ATOM 218 CG LEU A 12 -10.099 7.697 -4.802 1.00 1.00 C ATOM 219 CD1 LEU A 12 -8.722 7.657 -5.500 1.00 1.00 C ATOM 220 CD2 LEU A 12 -10.992 8.750 -5.521 1.00 1.00 C ATOM 0 H LEU A 12 -10.631 6.444 -2.381 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.710 6.951 -4.202 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.000 5.543 -4.526 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.008 6.038 -5.872 1.00 1.00 H new ATOM 0 HG LEU A 12 -9.996 7.987 -3.756 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.271 8.649 -5.472 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.073 6.949 -4.984 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.848 7.345 -6.537 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.513 9.728 -5.471 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.124 8.463 -6.564 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -11.965 8.797 -5.032 1.00 1.00 H new ATOM 232 N GLY A 13 -12.133 3.812 -3.410 1.00 1.00 N ATOM 233 CA GLY A 13 -12.606 2.432 -3.561 1.00 1.00 C ATOM 234 C GLY A 13 -14.132 2.315 -3.566 1.00 1.00 C ATOM 235 O GLY A 13 -14.704 1.733 -4.487 1.00 1.00 O ATOM 0 H GLY A 13 -11.415 3.939 -2.697 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.213 2.020 -4.491 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.204 1.826 -2.749 1.00 1.00 H new ATOM 239 N GLY A 14 -14.793 2.858 -2.549 1.00 1.00 N ATOM 240 CA GLY A 14 -16.260 2.793 -2.472 1.00 1.00 C ATOM 241 C GLY A 14 -16.921 3.874 -3.328 1.00 1.00 C ATOM 242 O GLY A 14 -17.951 3.641 -3.962 1.00 1.00 O ATOM 0 H GLY A 14 -14.348 3.345 -1.771 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.598 1.811 -2.802 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.575 2.907 -1.435 1.00 1.00 H new ATOM 246 N ILE A 15 -16.336 5.069 -3.303 1.00 1.00 N ATOM 247 CA ILE A 15 -16.867 6.227 -4.033 1.00 1.00 C ATOM 248 C ILE A 15 -16.690 6.093 -5.540 1.00 1.00 C ATOM 249 O ILE A 15 -17.635 6.298 -6.293 1.00 1.00 O ATOM 250 CB ILE A 15 -16.143 7.494 -3.505 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.511 7.707 -2.004 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.534 8.754 -4.333 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.586 8.752 -1.378 1.00 1.00 C ATOM 0 H ILE A 15 -15.483 5.266 -2.779 1.00 1.00 H new ATOM 0 HA ILE A 15 -17.941 6.295 -3.860 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.068 7.348 -3.607 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.548 8.031 -1.918 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.426 6.764 -1.463 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.011 9.625 -3.939 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.256 8.605 -5.376 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.610 8.915 -4.264 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.852 8.893 -0.330 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.553 8.412 -1.447 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.693 9.698 -1.909 1.00 1.00 H new ATOM 265 N VAL A 16 -15.478 5.797 -5.993 1.00 1.00 N ATOM 266 CA VAL A 16 -15.228 5.708 -7.434 1.00 1.00 C ATOM 267 C VAL A 16 -16.174 4.689 -8.086 1.00 1.00 C ATOM 268 O VAL A 16 -16.571 4.850 -9.227 1.00 1.00 O ATOM 269 CB VAL A 16 -13.728 5.367 -7.695 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.455 3.825 -7.616 1.00 1.00 C ATOM 271 CG2 VAL A 16 -13.290 5.913 -9.076 1.00 1.00 C ATOM 0 H VAL A 16 -14.666 5.617 -5.402 1.00 1.00 H new ATOM 0 HA VAL A 16 -15.434 6.674 -7.895 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.142 5.846 -6.911 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.399 3.632 -7.804 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -13.720 3.459 -6.624 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.057 3.310 -8.365 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.242 5.669 -9.248 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -13.901 5.460 -9.857 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -13.419 6.995 -9.097 1.00 1.00 H new ATOM 281 N ARG A 17 -16.564 3.664 -7.335 1.00 1.00 N ATOM 282 CA ARG A 17 -17.502 2.664 -7.847 1.00 1.00 C ATOM 283 C ARG A 17 -18.840 3.343 -8.092 1.00 1.00 C ATOM 284 O ARG A 17 -19.542 3.042 -9.059 1.00 1.00 O ATOM 285 CB ARG A 17 -17.655 1.519 -6.819 1.00 1.00 C ATOM 286 CG ARG A 17 -16.350 0.665 -6.718 1.00 1.00 C ATOM 287 CD ARG A 17 -16.279 -0.388 -7.841 1.00 1.00 C ATOM 288 NE ARG A 17 -17.401 -1.321 -7.727 1.00 1.00 N ATOM 289 CZ ARG A 17 -17.571 -2.324 -8.591 1.00 1.00 C ATOM 290 NH1 ARG A 17 -16.730 -2.502 -9.576 1.00 1.00 N ATOM 291 NH2 ARG A 17 -18.586 -3.133 -8.454 1.00 1.00 N ATOM 0 H ARG A 17 -16.250 3.502 -6.378 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.132 2.238 -8.780 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -17.895 1.936 -5.841 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -18.489 0.879 -7.106 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -15.480 1.319 -6.775 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -16.312 0.168 -5.748 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -16.302 0.104 -8.813 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -15.336 -0.932 -7.781 1.00 1.00 H new ATOM 0 HE ARG A 17 -18.071 -1.201 -6.967 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -15.936 -1.872 -9.689 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -16.868 -3.271 -10.232 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -19.246 -2.998 -7.688 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -18.719 -3.901 -9.113 1.00 1.00 H new ATOM 305 N ALA A 18 -19.171 4.278 -7.209 1.00 1.00 N ATOM 306 CA ALA A 18 -20.418 5.029 -7.328 1.00 1.00 C ATOM 307 C ALA A 18 -20.398 5.858 -8.613 1.00 1.00 C ATOM 308 O ALA A 18 -21.406 5.975 -9.309 1.00 1.00 O ATOM 309 CB ALA A 18 -20.593 5.946 -6.099 1.00 1.00 C ATOM 0 H ALA A 18 -18.597 4.534 -6.406 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.258 4.336 -7.370 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.524 6.505 -6.192 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.622 5.340 -5.194 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -19.756 6.642 -6.043 1.00 1.00 H new ATOM 315 N MET A 19 -19.228 6.422 -8.918 1.00 1.00 N ATOM 316 CA MET A 19 -19.066 7.236 -10.126 1.00 1.00 C ATOM 317 C MET A 19 -19.356 6.390 -11.365 1.00 1.00 C ATOM 318 O MET A 19 -20.064 6.809 -12.280 1.00 1.00 O ATOM 319 CB MET A 19 -17.617 7.756 -10.221 1.00 1.00 C ATOM 320 CG MET A 19 -17.231 8.546 -8.959 1.00 1.00 C ATOM 321 SD MET A 19 -18.119 10.115 -8.900 1.00 1.00 S ATOM 322 CE MET A 19 -17.514 10.616 -7.268 1.00 1.00 C ATOM 0 H MET A 19 -18.385 6.332 -8.351 1.00 1.00 H new ATOM 0 HA MET A 19 -19.760 8.075 -10.074 1.00 1.00 H new ATOM 0 HB2 MET A 19 -16.934 6.917 -10.352 1.00 1.00 H new ATOM 0 HB3 MET A 19 -17.512 8.393 -11.099 1.00 1.00 H new ATOM 0 HG2 MET A 19 -17.460 7.958 -8.070 1.00 1.00 H new ATOM 0 HG3 MET A 19 -16.156 8.729 -8.952 1.00 1.00 H new ATOM 0 HE1 MET A 19 -17.790 11.654 -7.080 1.00 1.00 H new ATOM 0 HE2 MET A 19 -17.958 9.978 -6.504 1.00 1.00 H new ATOM 0 HE3 MET A 19 -16.429 10.518 -7.236 1.00 1.00 H new ATOM 332 N LEU A 20 -18.785 5.191 -11.367 1.00 1.00 N ATOM 333 CA LEU A 20 -18.953 4.254 -12.471 1.00 1.00 C ATOM 334 C LEU A 20 -20.406 3.808 -12.577 1.00 1.00 C ATOM 335 O LEU A 20 -20.957 3.723 -13.674 1.00 1.00 O ATOM 336 CB LEU A 20 -18.040 3.038 -12.239 1.00 1.00 C ATOM 337 CG LEU A 20 -16.537 3.436 -12.277 1.00 1.00 C ATOM 338 CD1 LEU A 20 -15.685 2.190 -11.970 1.00 1.00 C ATOM 339 CD2 LEU A 20 -16.125 4.038 -13.655 1.00 1.00 C ATOM 0 H LEU A 20 -18.197 4.843 -10.610 1.00 1.00 H new ATOM 0 HA LEU A 20 -18.680 4.745 -13.405 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -18.273 2.586 -11.275 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -18.237 2.284 -13.001 1.00 1.00 H new ATOM 0 HG LEU A 20 -16.368 4.208 -11.526 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -14.628 2.457 -11.994 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -15.941 1.809 -10.981 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -15.882 1.421 -12.717 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -15.067 4.301 -13.635 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -16.301 3.303 -14.440 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -16.718 4.931 -13.854 1.00 1.00 H new ATOM 351 N GLY A 21 -21.028 3.533 -11.437 1.00 1.00 N ATOM 352 CA GLY A 21 -22.426 3.107 -11.424 1.00 1.00 C ATOM 353 C GLY A 21 -23.303 4.180 -12.058 1.00 1.00 C ATOM 354 O GLY A 21 -24.315 3.884 -12.693 1.00 1.00 O ATOM 0 H GLY A 21 -20.593 3.596 -10.516 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -22.534 2.169 -11.968 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -22.748 2.920 -10.400 1.00 1.00 H new ATOM 358 N SER A 22 -22.879 5.430 -11.893 1.00 1.00 N ATOM 359 CA SER A 22 -23.595 6.572 -12.466 1.00 1.00 C ATOM 360 C SER A 22 -23.379 6.610 -13.975 1.00 1.00 C ATOM 361 O SER A 22 -24.269 6.976 -14.743 1.00 1.00 O ATOM 362 CB SER A 22 -23.089 7.879 -11.827 1.00 1.00 C ATOM 363 OG SER A 22 -24.034 8.913 -12.070 1.00 1.00 O ATOM 0 H SER A 22 -22.042 5.681 -11.367 1.00 1.00 H new ATOM 0 HA SER A 22 -24.661 6.468 -12.262 1.00 1.00 H new ATOM 0 HB2 SER A 22 -22.948 7.743 -10.755 1.00 1.00 H new ATOM 0 HB3 SER A 22 -22.119 8.150 -12.244 1.00 1.00 H new ATOM 0 HG SER A 22 -23.718 9.747 -11.664 1.00 1.00 H new ATOM 369 N PHE A 23 -22.163 6.257 -14.371 1.00 1.00 N ATOM 370 CA PHE A 23 -21.762 6.272 -15.768 1.00 1.00 C ATOM 371 C PHE A 23 -22.647 5.348 -16.615 1.00 1.00 C ATOM 372 O PHE A 23 -23.143 5.751 -17.668 1.00 1.00 O ATOM 373 CB PHE A 23 -20.274 5.841 -15.843 1.00 1.00 C ATOM 374 CG PHE A 23 -19.630 6.346 -17.131 1.00 1.00 C ATOM 375 CD1 PHE A 23 -19.414 7.722 -17.279 1.00 1.00 C ATOM 376 CD2 PHE A 23 -19.255 5.463 -18.160 1.00 1.00 C ATOM 377 CE1 PHE A 23 -18.825 8.217 -18.449 1.00 1.00 C ATOM 378 CE2 PHE A 23 -18.667 5.962 -19.329 1.00 1.00 C ATOM 379 CZ PHE A 23 -18.453 7.338 -19.474 1.00 1.00 C ATOM 0 H PHE A 23 -21.429 5.953 -13.732 1.00 1.00 H new ATOM 0 HA PHE A 23 -21.882 7.276 -16.175 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -19.733 6.233 -14.982 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -20.202 4.754 -15.797 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -19.702 8.401 -16.490 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -19.420 4.402 -18.049 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -18.657 9.278 -18.561 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -18.378 5.285 -20.119 1.00 1.00 H new ATOM 0 HZ PHE A 23 -18.001 7.722 -20.377 1.00 1.00 H new ATOM 389 N ARG A 24 -22.847 4.108 -16.151 1.00 1.00 N ATOM 390 CA ARG A 24 -23.682 3.138 -16.877 1.00 1.00 C ATOM 391 C ARG A 24 -25.163 3.393 -16.598 1.00 1.00 C ATOM 392 O ARG A 24 -25.517 4.044 -15.615 1.00 1.00 O ATOM 393 CB ARG A 24 -23.298 1.696 -16.481 1.00 1.00 C ATOM 394 CG ARG A 24 -23.392 1.503 -14.957 1.00 1.00 C ATOM 395 CD ARG A 24 -23.038 0.052 -14.600 1.00 1.00 C ATOM 396 NE ARG A 24 -21.672 -0.261 -15.052 1.00 1.00 N ATOM 397 CZ ARG A 24 -20.587 0.002 -14.312 1.00 1.00 C ATOM 398 NH1 ARG A 24 -20.707 0.538 -13.129 1.00 1.00 N ATOM 399 NH2 ARG A 24 -19.402 -0.284 -14.777 1.00 1.00 N ATOM 0 H ARG A 24 -22.446 3.753 -15.283 1.00 1.00 H new ATOM 0 HA ARG A 24 -23.507 3.262 -17.946 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -23.958 0.989 -16.983 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -22.284 1.480 -16.817 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -22.713 2.189 -14.451 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -24.399 1.738 -14.612 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -23.116 -0.095 -13.523 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -23.749 -0.630 -15.067 1.00 1.00 H new ATOM 0 HE ARG A 24 -21.547 -0.696 -15.966 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -21.632 0.760 -12.761 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -19.876 0.735 -12.572 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -19.305 -0.706 -15.700 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -18.573 -0.085 -14.217 1.00 1.00 H new