USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 155:sc= 0.327 USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= -0.227 (180deg=-0.998) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.154) USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= -0.875 (180deg=-2.35!) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.909 -0.875 3.113 1.00 0.00 N ATOM 23 CA LEU A 2 -13.624 -0.681 3.782 1.00 0.00 C ATOM 24 C LEU A 2 -12.478 -0.689 2.786 1.00 0.00 C ATOM 25 O LEU A 2 -11.650 0.218 2.751 1.00 0.00 O ATOM 26 CB LEU A 2 -13.390 -1.798 4.788 1.00 0.00 C ATOM 27 CG LEU A 2 -12.042 -1.561 5.472 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.223 -1.491 6.991 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.079 -2.690 5.129 1.00 0.00 C ATOM 0 HA LEU A 2 -13.657 0.286 4.284 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.191 -1.817 5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.396 -2.766 4.287 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.634 -0.615 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.256 -1.322 7.465 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.897 -0.671 7.240 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.645 -2.430 7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.122 -2.514 5.620 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.493 -3.638 5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.932 -2.727 4.050 1.00 0.00 H new ATOM 41 N GLY A 3 -12.431 -1.741 1.999 1.00 0.00 N ATOM 42 CA GLY A 3 -11.374 -1.902 1.007 1.00 0.00 C ATOM 43 C GLY A 3 -10.971 -0.550 0.425 1.00 0.00 C ATOM 44 O GLY A 3 -9.796 -0.315 0.144 1.00 0.00 O ATOM 0 H GLY A 3 -13.110 -2.502 2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.508 -2.379 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.715 -2.560 0.208 1.00 0.00 H new ATOM 48 N ASP A 4 -11.942 0.348 0.274 1.00 0.00 N ATOM 49 CA ASP A 4 -11.645 1.678 -0.242 1.00 0.00 C ATOM 50 C ASP A 4 -10.654 2.364 0.692 1.00 0.00 C ATOM 51 O ASP A 4 -9.667 2.955 0.254 1.00 0.00 O ATOM 52 CB ASP A 4 -12.929 2.511 -0.352 1.00 0.00 C ATOM 53 CG ASP A 4 -13.315 3.085 1.010 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.580 3.922 1.507 1.00 0.00 O ATOM 55 OD2 ASP A 4 -14.342 2.684 1.531 1.00 0.00 O ATOM 0 H ASP A 4 -12.923 0.182 0.497 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.210 1.589 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.783 3.321 -1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.740 1.891 -0.735 1.00 0.00 H new ATOM 60 N PHE A 5 -10.921 2.251 1.991 1.00 0.00 N ATOM 61 CA PHE A 5 -10.046 2.833 2.997 1.00 0.00 C ATOM 62 C PHE A 5 -8.628 2.341 2.765 1.00 0.00 C ATOM 63 O PHE A 5 -7.684 3.128 2.695 1.00 0.00 O ATOM 64 CB PHE A 5 -10.522 2.426 4.404 1.00 0.00 C ATOM 65 CG PHE A 5 -9.365 1.927 5.242 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.977 0.584 5.181 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.685 2.813 6.086 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.909 0.128 5.962 1.00 0.00 C ATOM 69 CE2 PHE A 5 -7.617 2.357 6.867 1.00 0.00 C ATOM 70 CZ PHE A 5 -7.229 1.014 6.805 1.00 0.00 C ATOM 0 H PHE A 5 -11.734 1.763 2.367 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.071 3.920 2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.990 3.279 4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.281 1.648 4.325 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.502 -0.101 4.531 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.985 3.849 6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.609 -0.909 5.914 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.092 3.041 7.517 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.405 0.661 7.408 1.00 0.00 H new ATOM 80 N PHE A 6 -8.493 1.029 2.644 1.00 0.00 N ATOM 81 CA PHE A 6 -7.184 0.432 2.416 1.00 0.00 C ATOM 82 C PHE A 6 -6.537 1.041 1.176 1.00 0.00 C ATOM 83 O PHE A 6 -5.345 1.345 1.175 1.00 0.00 O ATOM 84 CB PHE A 6 -7.319 -1.086 2.233 1.00 0.00 C ATOM 85 CG PHE A 6 -6.998 -1.807 3.525 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.777 -1.583 4.179 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.917 -2.715 4.057 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.481 -2.268 5.363 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.623 -3.398 5.243 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.404 -3.176 5.895 1.00 0.00 C ATOM 0 H PHE A 6 -9.264 0.363 2.699 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.555 0.633 3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.332 -1.331 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.647 -1.424 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.065 -0.882 3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.856 -2.890 3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.541 -2.096 5.866 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.336 -4.096 5.655 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.176 -3.705 6.808 1.00 0.00 H new ATOM 100 N ARG A 7 -7.329 1.215 0.123 1.00 0.00 N ATOM 101 CA ARG A 7 -6.813 1.788 -1.114 1.00 0.00 C ATOM 102 C ARG A 7 -6.076 3.088 -0.811 1.00 0.00 C ATOM 103 O ARG A 7 -5.035 3.375 -1.401 1.00 0.00 O ATOM 104 CB ARG A 7 -7.968 2.050 -2.093 1.00 0.00 C ATOM 105 CG ARG A 7 -7.769 1.221 -3.366 1.00 0.00 C ATOM 106 CD ARG A 7 -8.922 1.488 -4.336 1.00 0.00 C ATOM 107 NE ARG A 7 -9.014 2.912 -4.636 1.00 0.00 N ATOM 108 CZ ARG A 7 -9.710 3.352 -5.680 1.00 0.00 C ATOM 109 NH1 ARG A 7 -10.325 2.504 -6.458 1.00 0.00 N ATOM 110 NH2 ARG A 7 -9.778 4.631 -5.927 1.00 0.00 N ATOM 0 H ARG A 7 -8.319 0.971 0.101 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.118 1.084 -1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.918 1.792 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.012 3.110 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.819 1.478 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.726 0.160 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.769 0.925 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.859 1.140 -3.902 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.536 3.583 -4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.272 1.504 -6.265 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.859 2.841 -7.259 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.297 5.294 -5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.312 4.968 -6.728 1.00 0.00 H new ATOM 124 N LYS A 8 -6.618 3.863 0.121 1.00 0.00 N ATOM 125 CA LYS A 8 -5.994 5.123 0.505 1.00 0.00 C ATOM 126 C LYS A 8 -4.723 4.853 1.305 1.00 0.00 C ATOM 127 O LYS A 8 -3.696 5.496 1.091 1.00 0.00 O ATOM 128 CB LYS A 8 -6.973 5.959 1.343 1.00 0.00 C ATOM 129 CG LYS A 8 -7.724 6.941 0.440 1.00 0.00 C ATOM 130 CD LYS A 8 -8.963 7.471 1.171 1.00 0.00 C ATOM 131 CE LYS A 8 -9.355 8.835 0.598 1.00 0.00 C ATOM 132 NZ LYS A 8 -10.718 9.202 1.077 1.00 0.00 N ATOM 0 H LYS A 8 -7.480 3.644 0.621 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.734 5.679 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.681 5.305 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.431 6.504 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.071 7.769 0.164 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.020 6.446 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.790 6.769 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.758 7.559 2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.634 9.592 0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.337 8.803 -0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.985 10.129 0.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.402 8.484 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.720 9.249 2.116 1.00 0.00 H new ATOM 146 N SER A 9 -4.800 3.895 2.225 1.00 0.00 N ATOM 147 CA SER A 9 -3.649 3.548 3.049 1.00 0.00 C ATOM 148 C SER A 9 -2.587 2.840 2.215 1.00 0.00 C ATOM 149 O SER A 9 -1.417 3.219 2.234 1.00 0.00 O ATOM 150 CB SER A 9 -4.085 2.640 4.200 1.00 0.00 C ATOM 151 OG SER A 9 -5.105 3.287 4.947 1.00 0.00 O ATOM 0 H SER A 9 -5.641 3.350 2.417 1.00 0.00 H new ATOM 0 HA SER A 9 -3.225 4.467 3.453 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.450 1.690 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.234 2.415 4.843 1.00 0.00 H new ATOM 0 HG SER A 9 -5.659 2.614 5.395 1.00 0.00 H new ATOM 157 N LYS A 10 -3.001 1.814 1.477 1.00 0.00 N ATOM 158 CA LYS A 10 -2.067 1.069 0.641 1.00 0.00 C ATOM 159 C LYS A 10 -1.267 2.036 -0.226 1.00 0.00 C ATOM 160 O LYS A 10 -0.061 1.868 -0.411 1.00 0.00 O ATOM 161 CB LYS A 10 -2.831 0.077 -0.249 1.00 0.00 C ATOM 162 CG LYS A 10 -2.757 -1.330 0.350 1.00 0.00 C ATOM 163 CD LYS A 10 -3.473 -1.349 1.701 1.00 0.00 C ATOM 164 CE LYS A 10 -3.746 -2.798 2.115 1.00 0.00 C ATOM 165 NZ LYS A 10 -2.673 -3.681 1.577 1.00 0.00 N ATOM 0 H LYS A 10 -3.965 1.483 1.441 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.383 0.512 1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.872 0.387 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.407 0.076 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.217 -2.049 -0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.716 -1.629 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.862 -0.853 2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.410 -0.796 1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.784 -2.876 3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.717 -3.118 1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.698 -4.597 2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.824 -3.830 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.747 -3.233 1.728 1.00 0.00 H new ATOM 179 N GLU A 11 -1.945 3.054 -0.747 1.00 0.00 N ATOM 180 CA GLU A 11 -1.281 4.048 -1.579 1.00 0.00 C ATOM 181 C GLU A 11 -0.165 4.724 -0.788 1.00 0.00 C ATOM 182 O GLU A 11 0.989 4.760 -1.222 1.00 0.00 O ATOM 183 CB GLU A 11 -2.293 5.088 -2.061 1.00 0.00 C ATOM 184 CG GLU A 11 -2.732 4.739 -3.483 1.00 0.00 C ATOM 185 CD GLU A 11 -3.466 3.402 -3.493 1.00 0.00 C ATOM 186 OE1 GLU A 11 -2.924 2.447 -2.961 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.560 3.353 -4.030 1.00 0.00 O ATOM 0 H GLU A 11 -2.943 3.211 -0.609 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.847 3.553 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.156 5.109 -1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.849 6.083 -2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.382 5.522 -3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.862 4.690 -4.138 1.00 0.00 H new ATOM 194 N LYS A 12 -0.514 5.246 0.385 1.00 0.00 N ATOM 195 CA LYS A 12 0.474 5.900 1.232 1.00 0.00 C ATOM 196 C LYS A 12 1.640 4.950 1.472 1.00 0.00 C ATOM 197 O LYS A 12 2.803 5.321 1.311 1.00 0.00 O ATOM 198 CB LYS A 12 -0.152 6.303 2.571 1.00 0.00 C ATOM 199 CG LYS A 12 -1.204 7.398 2.343 1.00 0.00 C ATOM 200 CD LYS A 12 -1.390 8.209 3.628 1.00 0.00 C ATOM 201 CE LYS A 12 -1.826 7.278 4.761 1.00 0.00 C ATOM 202 NZ LYS A 12 -2.195 8.090 5.955 1.00 0.00 N ATOM 0 H LYS A 12 -1.460 5.229 0.765 1.00 0.00 H new ATOM 0 HA LYS A 12 0.831 6.800 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.613 5.436 3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.620 6.663 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.891 8.053 1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.151 6.949 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.459 8.710 3.893 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.138 8.987 3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.675 6.673 4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.019 6.589 5.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.492 7.458 6.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.374 8.649 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.978 8.730 5.711 1.00 0.00 H new ATOM 216 N ILE A 13 1.319 3.713 1.834 1.00 0.00 N ATOM 217 CA ILE A 13 2.329 2.711 2.065 1.00 0.00 C ATOM 218 C ILE A 13 3.099 2.468 0.775 1.00 0.00 C ATOM 219 O ILE A 13 4.277 2.137 0.798 1.00 0.00 O ATOM 220 CB ILE A 13 1.647 1.414 2.522 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.377 1.460 4.033 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.537 0.214 2.204 1.00 0.00 C ATOM 223 CD1 ILE A 13 0.121 2.290 4.313 1.00 0.00 C ATOM 0 H ILE A 13 0.362 3.388 1.972 1.00 0.00 H new ATOM 0 HA ILE A 13 3.023 3.047 2.836 1.00 0.00 H new ATOM 0 HB ILE A 13 0.701 1.315 1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.249 0.449 4.419 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.233 1.893 4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.044 -0.701 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.713 0.166 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.489 0.320 2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.065 2.318 5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.266 3.305 3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.733 1.838 3.809 1.00 0.00 H new ATOM 235 N GLY A 14 2.410 2.629 -0.351 1.00 0.00 N ATOM 236 CA GLY A 14 3.022 2.411 -1.652 1.00 0.00 C ATOM 237 C GLY A 14 4.274 3.252 -1.820 1.00 0.00 C ATOM 238 O GLY A 14 5.298 2.764 -2.296 1.00 0.00 O ATOM 0 H GLY A 14 1.430 2.909 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.272 1.356 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.308 2.657 -2.438 1.00 0.00 H new ATOM 242 N LYS A 15 4.191 4.518 -1.437 1.00 0.00 N ATOM 243 CA LYS A 15 5.335 5.400 -1.570 1.00 0.00 C ATOM 244 C LYS A 15 6.411 5.044 -0.548 1.00 0.00 C ATOM 245 O LYS A 15 7.596 5.003 -0.875 1.00 0.00 O ATOM 246 CB LYS A 15 4.874 6.855 -1.430 1.00 0.00 C ATOM 247 CG LYS A 15 4.777 7.263 0.052 1.00 0.00 C ATOM 248 CD LYS A 15 3.585 8.214 0.271 1.00 0.00 C ATOM 249 CE LYS A 15 4.076 9.541 0.857 1.00 0.00 C ATOM 250 NZ LYS A 15 4.622 9.309 2.224 1.00 0.00 N ATOM 0 H LYS A 15 3.357 4.950 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 15 5.780 5.275 -2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.573 7.513 -1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.903 6.980 -1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.661 6.375 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.701 7.751 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.072 8.392 -0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.861 7.755 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.844 9.972 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.256 10.258 0.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.608 10.200 2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.040 8.601 2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.600 8.964 2.153 1.00 0.00 H new ATOM 264 N GLU A 16 5.996 4.750 0.678 1.00 0.00 N ATOM 265 CA GLU A 16 6.950 4.362 1.703 1.00 0.00 C ATOM 266 C GLU A 16 7.459 2.971 1.377 1.00 0.00 C ATOM 267 O GLU A 16 8.662 2.729 1.319 1.00 0.00 O ATOM 268 CB GLU A 16 6.284 4.363 3.082 1.00 0.00 C ATOM 269 CG GLU A 16 5.969 5.802 3.500 1.00 0.00 C ATOM 270 CD GLU A 16 5.607 5.846 4.981 1.00 0.00 C ATOM 271 OE1 GLU A 16 5.179 4.826 5.496 1.00 0.00 O ATOM 272 OE2 GLU A 16 5.762 6.899 5.577 1.00 0.00 O ATOM 0 H GLU A 16 5.022 4.773 0.981 1.00 0.00 H new ATOM 0 HA GLU A 16 7.777 5.072 1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.368 3.773 3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.942 3.897 3.815 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.830 6.442 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.144 6.191 2.903 1.00 0.00 H new ATOM 279 N PHE A 17 6.522 2.070 1.131 1.00 0.00 N ATOM 280 CA PHE A 17 6.854 0.702 0.780 1.00 0.00 C ATOM 281 C PHE A 17 7.949 0.680 -0.269 1.00 0.00 C ATOM 282 O PHE A 17 8.931 -0.048 -0.139 1.00 0.00 O ATOM 283 CB PHE A 17 5.613 0.036 0.222 1.00 0.00 C ATOM 284 CG PHE A 17 5.934 -1.333 -0.303 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.368 -2.322 0.578 1.00 0.00 C ATOM 286 CD2 PHE A 17 5.771 -1.621 -1.662 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.645 -3.607 0.106 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.043 -2.905 -2.138 1.00 0.00 C ATOM 289 CZ PHE A 17 6.482 -3.901 -1.254 1.00 0.00 C ATOM 0 H PHE A 17 5.521 2.264 1.169 1.00 0.00 H new ATOM 0 HA PHE A 17 7.207 0.173 1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.853 -0.037 1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.194 0.648 -0.577 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.490 -2.094 1.627 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.435 -0.852 -2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.984 -4.373 0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.915 -3.131 -3.186 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.694 -4.894 -1.621 1.00 0.00 H new ATOM 299 N LYS A 18 7.781 1.492 -1.306 1.00 0.00 N ATOM 300 CA LYS A 18 8.772 1.558 -2.362 1.00 0.00 C ATOM 301 C LYS A 18 10.049 2.192 -1.821 1.00 0.00 C ATOM 302 O LYS A 18 11.129 2.029 -2.389 1.00 0.00 O ATOM 303 CB LYS A 18 8.222 2.374 -3.535 1.00 0.00 C ATOM 304 CG LYS A 18 7.443 1.463 -4.496 1.00 0.00 C ATOM 305 CD LYS A 18 8.408 0.637 -5.360 1.00 0.00 C ATOM 306 CE LYS A 18 9.281 1.564 -6.216 1.00 0.00 C ATOM 307 NZ LYS A 18 10.579 1.804 -5.523 1.00 0.00 N ATOM 0 H LYS A 18 6.976 2.106 -1.434 1.00 0.00 H new ATOM 0 HA LYS A 18 9.001 0.552 -2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.570 3.165 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.041 2.859 -4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.794 0.797 -3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.799 2.066 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.039 0.018 -4.722 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.844 -0.039 -6.003 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.456 1.116 -7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.767 2.510 -6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.781 2.824 -5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.523 1.447 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.340 1.309 -6.030 1.00 0.00 H new ATOM 321 N ARG A 19 9.912 2.905 -0.706 1.00 0.00 N ATOM 322 CA ARG A 19 11.054 3.553 -0.072 1.00 0.00 C ATOM 323 C ARG A 19 11.671 2.630 0.977 1.00 0.00 C ATOM 324 O ARG A 19 12.834 2.789 1.346 1.00 0.00 O ATOM 325 CB ARG A 19 10.614 4.862 0.595 1.00 0.00 C ATOM 326 CG ARG A 19 10.220 5.891 -0.476 1.00 0.00 C ATOM 327 CD ARG A 19 11.445 6.722 -0.875 1.00 0.00 C ATOM 328 NE ARG A 19 12.663 5.976 -0.594 1.00 0.00 N ATOM 329 CZ ARG A 19 13.831 6.339 -1.112 1.00 0.00 C ATOM 330 NH1 ARG A 19 13.904 7.387 -1.888 1.00 0.00 N ATOM 331 NH2 ARG A 19 14.906 5.650 -0.846 1.00 0.00 N ATOM 0 H ARG A 19 9.024 3.048 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 19 11.798 3.771 -0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.770 4.675 1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.423 5.256 1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.814 5.382 -1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.435 6.544 -0.094 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.397 6.971 -1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.451 7.664 -0.327 1.00 0.00 H new ATOM 0 HE ARG A 19 12.619 5.158 0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.064 7.927 -2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 19 14.801 7.666 -2.286 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.850 4.832 -0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.802 5.930 -1.244 1.00 0.00 H new ATOM 345 N ILE A 20 10.884 1.664 1.456 1.00 0.00 N ATOM 346 CA ILE A 20 11.371 0.725 2.464 1.00 0.00 C ATOM 347 C ILE A 20 11.842 -0.569 1.804 1.00 0.00 C ATOM 348 O ILE A 20 12.902 -1.100 2.135 1.00 0.00 O ATOM 349 CB ILE A 20 10.268 0.426 3.506 1.00 0.00 C ATOM 350 CG1 ILE A 20 9.505 -0.856 3.140 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.266 1.588 3.574 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.292 -1.005 4.062 1.00 0.00 C ATOM 0 H ILE A 20 9.918 1.514 1.165 1.00 0.00 H new ATOM 0 HA ILE A 20 12.217 1.181 2.978 1.00 0.00 H new ATOM 0 HB ILE A 20 10.754 0.297 4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.182 -0.816 2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.159 -1.722 3.238 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.496 1.362 4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.787 2.501 3.861 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.803 1.727 2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.749 -1.914 3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.627 -1.064 5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.635 -0.143 3.941 1.00 0.00 H new ATOM 364 N VAL A 21 11.039 -1.074 0.874 1.00 0.00 N ATOM 365 CA VAL A 21 11.366 -2.311 0.173 1.00 0.00 C ATOM 366 C VAL A 21 12.336 -2.042 -0.976 1.00 0.00 C ATOM 367 O VAL A 21 12.264 -2.683 -2.024 1.00 0.00 O ATOM 368 CB VAL A 21 10.076 -2.956 -0.360 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.635 -2.276 -1.667 1.00 0.00 C ATOM 370 CG2 VAL A 21 10.316 -4.449 -0.613 1.00 0.00 C ATOM 0 H VAL A 21 10.158 -0.647 0.588 1.00 0.00 H new ATOM 0 HA VAL A 21 11.850 -2.994 0.872 1.00 0.00 H new ATOM 0 HB VAL A 21 9.288 -2.831 0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.721 -2.745 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.452 -1.217 -1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.420 -2.383 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.401 -4.906 -0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.112 -4.570 -1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.605 -4.934 0.319 1.00 0.00 H new