USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.15 X(o=-1.2,f=-1.6) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.63) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.795 F(o=-5.7!,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.582 -8.965 1.136 1.00 0.00 N ATOM 2 CA PRO A 1 10.658 -7.638 1.788 1.00 0.00 C ATOM 3 C PRO A 1 9.344 -6.884 1.569 1.00 0.00 C ATOM 4 O PRO A 1 8.347 -7.458 1.177 1.00 0.00 O ATOM 5 CB PRO A 1 11.812 -6.865 1.158 1.00 0.00 C ATOM 6 CG PRO A 1 12.391 -7.790 0.132 1.00 0.00 C ATOM 7 CD PRO A 1 11.373 -8.919 -0.103 1.00 0.00 C ATOM 0 H2 PRO A 1 9.612 -9.204 0.929 1.00 0.00 H new ATOM 0 H3 PRO A 1 10.941 -9.688 1.760 1.00 0.00 H new ATOM 0 HA PRO A 1 10.823 -7.749 2.860 1.00 0.00 H new ATOM 0 HB2 PRO A 1 11.463 -5.939 0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 1 12.556 -6.590 1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 1 12.591 -7.255 -0.796 1.00 0.00 H new ATOM 0 HG3 PRO A 1 13.342 -8.197 0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.743 -8.712 -0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.871 -9.870 -0.291 1.00 0.00 H new ATOM 17 N PHE A 2 9.332 -5.602 1.814 1.00 0.00 N ATOM 18 CA PHE A 2 8.079 -4.822 1.614 1.00 0.00 C ATOM 19 C PHE A 2 8.338 -3.679 0.620 1.00 0.00 C ATOM 20 O PHE A 2 8.803 -2.616 0.978 1.00 0.00 O ATOM 21 CB PHE A 2 7.599 -4.257 2.955 1.00 0.00 C ATOM 22 CG PHE A 2 8.356 -2.996 3.289 1.00 0.00 C ATOM 23 CD1 PHE A 2 9.748 -3.027 3.430 1.00 0.00 C ATOM 24 CD2 PHE A 2 7.663 -1.792 3.453 1.00 0.00 C ATOM 25 CE1 PHE A 2 10.447 -1.853 3.737 1.00 0.00 C ATOM 26 CE2 PHE A 2 8.361 -0.618 3.759 1.00 0.00 C ATOM 27 CZ PHE A 2 9.753 -0.648 3.902 1.00 0.00 C ATOM 0 H PHE A 2 10.133 -5.063 2.143 1.00 0.00 H new ATOM 0 HA PHE A 2 7.305 -5.476 1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.530 -4.047 2.908 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.744 -4.997 3.743 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.283 -3.956 3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.589 -1.768 3.343 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.521 -1.877 3.846 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.825 0.311 3.885 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.291 0.258 4.139 1.00 0.00 H new ATOM 37 N PRO A 3 8.052 -3.909 -0.631 1.00 0.00 N ATOM 38 CA PRO A 3 8.266 -2.896 -1.697 1.00 0.00 C ATOM 39 C PRO A 3 7.455 -1.603 -1.495 1.00 0.00 C ATOM 40 O PRO A 3 7.989 -0.517 -1.608 1.00 0.00 O ATOM 41 CB PRO A 3 7.884 -3.600 -3.005 1.00 0.00 C ATOM 42 CG PRO A 3 7.495 -5.008 -2.668 1.00 0.00 C ATOM 43 CD PRO A 3 7.492 -5.162 -1.150 1.00 0.00 C ATOM 0 HA PRO A 3 9.302 -2.557 -1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.058 -3.081 -3.492 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.721 -3.591 -3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.509 -5.235 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.195 -5.712 -3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.482 -5.327 -0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.091 -6.018 -0.841 1.00 0.00 H new ATOM 51 N PRO A 4 6.185 -1.706 -1.202 1.00 0.00 N ATOM 52 CA PRO A 4 5.320 -0.511 -0.990 1.00 0.00 C ATOM 53 C PRO A 4 5.661 0.236 0.304 1.00 0.00 C ATOM 54 O PRO A 4 5.792 -0.354 1.358 1.00 0.00 O ATOM 55 CB PRO A 4 3.891 -1.062 -0.912 1.00 0.00 C ATOM 56 CG PRO A 4 3.974 -2.547 -1.082 1.00 0.00 C ATOM 57 CD PRO A 4 5.444 -2.957 -1.040 1.00 0.00 C ATOM 0 HA PRO A 4 5.458 0.210 -1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.434 -0.810 0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.267 -0.621 -1.689 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.417 -3.051 -0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.524 -2.846 -2.029 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.692 -3.445 -0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.681 -3.663 -1.836 1.00 0.00 H new ATOM 65 N THR A 5 5.783 1.534 0.232 1.00 0.00 N ATOM 66 CA THR A 5 6.090 2.329 1.455 1.00 0.00 C ATOM 67 C THR A 5 4.844 3.146 1.817 1.00 0.00 C ATOM 68 O THR A 5 4.322 3.868 0.990 1.00 0.00 O ATOM 69 CB THR A 5 7.265 3.271 1.169 1.00 0.00 C ATOM 70 OG1 THR A 5 8.455 2.508 1.035 1.00 0.00 O ATOM 71 CG2 THR A 5 7.428 4.273 2.316 1.00 0.00 C ATOM 0 H THR A 5 5.683 2.079 -0.624 1.00 0.00 H new ATOM 0 HA THR A 5 6.360 1.671 2.281 1.00 0.00 H new ATOM 0 HB THR A 5 7.070 3.817 0.246 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.208 3.107 0.850 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.265 4.937 2.103 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.516 4.861 2.418 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.619 3.735 3.245 1.00 0.00 H new ATOM 79 N PRO A 6 4.346 3.030 3.024 1.00 0.00 N ATOM 80 CA PRO A 6 3.127 3.773 3.433 1.00 0.00 C ATOM 81 C PRO A 6 3.263 5.287 3.185 1.00 0.00 C ATOM 82 O PRO A 6 4.353 5.820 3.237 1.00 0.00 O ATOM 83 CB PRO A 6 2.972 3.497 4.936 1.00 0.00 C ATOM 84 CG PRO A 6 4.101 2.606 5.351 1.00 0.00 C ATOM 85 CD PRO A 6 4.879 2.188 4.103 1.00 0.00 C ATOM 0 HA PRO A 6 2.263 3.449 2.853 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.992 4.429 5.501 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.013 3.021 5.141 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.757 3.127 6.048 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.718 1.727 5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.950 2.345 4.234 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.736 1.130 3.885 1.00 0.00 H new ATOM 93 N PRO A 7 2.174 5.989 2.930 1.00 0.00 N ATOM 94 CA PRO A 7 2.208 7.462 2.694 1.00 0.00 C ATOM 95 C PRO A 7 2.274 8.257 4.001 1.00 0.00 C ATOM 96 O PRO A 7 1.984 7.745 5.065 1.00 0.00 O ATOM 97 CB PRO A 7 0.884 7.772 1.982 1.00 0.00 C ATOM 98 CG PRO A 7 0.148 6.476 1.858 1.00 0.00 C ATOM 99 CD PRO A 7 0.798 5.488 2.822 1.00 0.00 C ATOM 0 HA PRO A 7 3.091 7.741 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.300 8.496 2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.066 8.209 1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.907 6.609 2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.197 6.103 0.835 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.295 5.477 3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.769 4.469 2.436 1.00 0.00 H new ATOM 107 N GLY A 8 2.631 9.510 3.929 1.00 0.00 N ATOM 108 CA GLY A 8 2.688 10.337 5.166 1.00 0.00 C ATOM 109 C GLY A 8 1.279 10.845 5.483 1.00 0.00 C ATOM 110 O GLY A 8 0.360 10.669 4.707 1.00 0.00 O ATOM 0 H GLY A 8 2.885 9.995 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.073 9.747 5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.370 11.176 5.028 1.00 0.00 H new ATOM 114 N GLU A 9 1.095 11.470 6.612 1.00 0.00 N ATOM 115 CA GLU A 9 -0.263 11.978 6.959 1.00 0.00 C ATOM 116 C GLU A 9 -0.675 13.063 5.961 1.00 0.00 C ATOM 117 O GLU A 9 -1.826 13.173 5.588 1.00 0.00 O ATOM 118 CB GLU A 9 -0.244 12.566 8.371 1.00 0.00 C ATOM 119 CG GLU A 9 0.053 11.456 9.380 1.00 0.00 C ATOM 120 CD GLU A 9 -0.005 12.028 10.797 1.00 0.00 C ATOM 121 OE1 GLU A 9 -0.037 13.242 10.924 1.00 0.00 O ATOM 122 OE2 GLU A 9 -0.020 11.243 11.732 1.00 0.00 O ATOM 0 H GLU A 9 1.820 11.651 7.306 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.978 11.156 6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.512 13.348 8.441 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.204 13.030 8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.671 10.648 9.272 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.038 11.029 9.188 1.00 0.00 H new ATOM 129 N GLU A 10 0.258 13.863 5.529 1.00 0.00 N ATOM 130 CA GLU A 10 -0.068 14.946 4.557 1.00 0.00 C ATOM 131 C GLU A 10 -0.479 14.341 3.211 1.00 0.00 C ATOM 132 O GLU A 10 -1.239 14.928 2.465 1.00 0.00 O ATOM 133 CB GLU A 10 1.159 15.840 4.363 1.00 0.00 C ATOM 134 CG GLU A 10 1.478 16.557 5.676 1.00 0.00 C ATOM 135 CD GLU A 10 2.651 17.516 5.465 1.00 0.00 C ATOM 136 OE1 GLU A 10 3.260 17.450 4.410 1.00 0.00 O ATOM 137 OE2 GLU A 10 2.916 18.301 6.359 1.00 0.00 O ATOM 0 H GLU A 10 1.238 13.814 5.808 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.896 15.538 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.013 15.241 4.046 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.971 16.569 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.603 17.107 6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.725 15.829 6.449 1.00 0.00 H new ATOM 144 N ALA A 11 0.026 13.183 2.886 1.00 0.00 N ATOM 145 CA ALA A 11 -0.327 12.556 1.579 1.00 0.00 C ATOM 146 C ALA A 11 -1.851 12.408 1.462 1.00 0.00 C ATOM 147 O ALA A 11 -2.524 12.090 2.423 1.00 0.00 O ATOM 148 CB ALA A 11 0.324 11.175 1.485 1.00 0.00 C ATOM 0 H ALA A 11 0.667 12.643 3.468 1.00 0.00 H new ATOM 0 HA ALA A 11 0.035 13.190 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.067 10.716 0.531 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.407 11.277 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.037 10.546 2.299 1.00 0.00 H new ATOM 154 N PRO A 12 -2.387 12.639 0.288 1.00 0.00 N ATOM 155 CA PRO A 12 -3.854 12.533 0.041 1.00 0.00 C ATOM 156 C PRO A 12 -4.416 11.170 0.459 1.00 0.00 C ATOM 157 O PRO A 12 -3.741 10.163 0.402 1.00 0.00 O ATOM 158 CB PRO A 12 -4.024 12.718 -1.479 1.00 0.00 C ATOM 159 CG PRO A 12 -2.652 12.918 -2.063 1.00 0.00 C ATOM 160 CD PRO A 12 -1.647 13.031 -0.916 1.00 0.00 C ATOM 0 HA PRO A 12 -4.394 13.278 0.626 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.506 11.846 -1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.661 13.576 -1.693 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.392 12.083 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.629 13.819 -2.676 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.789 12.379 -1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.263 14.047 -0.828 1.00 0.00 H new ATOM 168 N VAL A 13 -5.654 11.135 0.873 1.00 0.00 N ATOM 169 CA VAL A 13 -6.269 9.842 1.290 1.00 0.00 C ATOM 170 C VAL A 13 -6.267 8.864 0.111 1.00 0.00 C ATOM 171 O VAL A 13 -6.322 7.661 0.289 1.00 0.00 O ATOM 172 CB VAL A 13 -7.708 10.087 1.756 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.601 10.378 0.550 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.231 8.844 2.482 1.00 0.00 C ATOM 0 H VAL A 13 -6.267 11.947 0.940 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.691 9.415 2.110 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.723 10.941 2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.623 10.551 0.887 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.235 11.264 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.583 9.526 -0.130 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.255 9.020 2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.210 7.991 1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.601 8.636 3.347 1.00 0.00 H new ATOM 184 N GLU A 14 -6.195 9.365 -1.094 1.00 0.00 N ATOM 185 CA GLU A 14 -6.182 8.456 -2.268 1.00 0.00 C ATOM 186 C GLU A 14 -4.933 7.592 -2.187 1.00 0.00 C ATOM 187 O GLU A 14 -4.932 6.438 -2.562 1.00 0.00 O ATOM 188 CB GLU A 14 -6.159 9.278 -3.559 1.00 0.00 C ATOM 189 CG GLU A 14 -7.463 10.067 -3.682 1.00 0.00 C ATOM 190 CD GLU A 14 -7.479 10.818 -5.015 1.00 0.00 C ATOM 191 OE1 GLU A 14 -6.453 10.837 -5.673 1.00 0.00 O ATOM 192 OE2 GLU A 14 -8.518 11.361 -5.354 1.00 0.00 O ATOM 0 H GLU A 14 -6.145 10.360 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.074 7.830 -2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.308 9.959 -3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.036 8.620 -4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.317 9.392 -3.622 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.555 10.771 -2.855 1.00 0.00 H new ATOM 199 N ASP A 15 -3.866 8.147 -1.684 1.00 0.00 N ATOM 200 CA ASP A 15 -2.616 7.364 -1.562 1.00 0.00 C ATOM 201 C ASP A 15 -2.865 6.174 -0.636 1.00 0.00 C ATOM 202 O ASP A 15 -2.369 5.086 -0.854 1.00 0.00 O ATOM 203 CB ASP A 15 -1.511 8.245 -0.978 1.00 0.00 C ATOM 204 CG ASP A 15 -1.158 9.350 -1.976 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.659 9.300 -3.086 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.396 10.230 -1.610 1.00 0.00 O ATOM 0 H ASP A 15 -3.810 9.110 -1.353 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.307 7.009 -2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.840 8.683 -0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.629 7.643 -0.759 1.00 0.00 H new ATOM 211 N LEU A 16 -3.636 6.374 0.400 1.00 0.00 N ATOM 212 CA LEU A 16 -3.923 5.257 1.341 1.00 0.00 C ATOM 213 C LEU A 16 -4.649 4.147 0.581 1.00 0.00 C ATOM 214 O LEU A 16 -4.360 2.979 0.745 1.00 0.00 O ATOM 215 CB LEU A 16 -4.809 5.768 2.479 1.00 0.00 C ATOM 216 CG LEU A 16 -4.656 4.874 3.717 1.00 0.00 C ATOM 217 CD1 LEU A 16 -4.638 3.395 3.320 1.00 0.00 C ATOM 218 CD2 LEU A 16 -3.355 5.225 4.445 1.00 0.00 C ATOM 0 H LEU A 16 -4.078 7.263 0.633 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.993 4.870 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.538 6.794 2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.851 5.782 2.159 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.507 5.046 4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.529 2.780 4.213 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.571 3.142 2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.801 3.209 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.247 4.590 5.324 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.509 5.066 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.381 6.270 4.754 1.00 0.00 H new ATOM 230 N ILE A 17 -5.586 4.500 -0.261 1.00 0.00 N ATOM 231 CA ILE A 17 -6.314 3.452 -1.033 1.00 0.00 C ATOM 232 C ILE A 17 -5.307 2.679 -1.886 1.00 0.00 C ATOM 233 O ILE A 17 -5.309 1.464 -1.921 1.00 0.00 O ATOM 234 CB ILE A 17 -7.359 4.108 -1.938 1.00 0.00 C ATOM 235 CG1 ILE A 17 -8.367 4.876 -1.078 1.00 0.00 C ATOM 236 CG2 ILE A 17 -8.092 3.031 -2.740 1.00 0.00 C ATOM 237 CD1 ILE A 17 -9.338 5.638 -1.982 1.00 0.00 C ATOM 0 H ILE A 17 -5.876 5.460 -0.446 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.818 2.772 -0.347 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.864 4.796 -2.623 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.916 4.185 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.844 5.571 -0.421 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.836 3.500 -3.384 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.376 2.483 -3.352 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.587 2.342 -2.056 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.054 6.184 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.782 6.341 -2.602 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.870 4.933 -2.620 1.00 0.00 H new ATOM 249 N ARG A 18 -4.438 3.376 -2.566 1.00 0.00 N ATOM 250 CA ARG A 18 -3.419 2.689 -3.408 1.00 0.00 C ATOM 251 C ARG A 18 -2.532 1.816 -2.522 1.00 0.00 C ATOM 252 O ARG A 18 -2.175 0.712 -2.883 1.00 0.00 O ATOM 253 CB ARG A 18 -2.557 3.737 -4.119 1.00 0.00 C ATOM 254 CG ARG A 18 -1.472 3.047 -4.951 1.00 0.00 C ATOM 255 CD ARG A 18 -2.094 2.393 -6.188 1.00 0.00 C ATOM 256 NE ARG A 18 -2.938 3.384 -6.912 1.00 0.00 N ATOM 257 CZ ARG A 18 -2.431 4.526 -7.290 1.00 0.00 C ATOM 258 NH1 ARG A 18 -1.137 4.701 -7.277 1.00 0.00 N ATOM 259 NH2 ARG A 18 -3.217 5.489 -7.684 1.00 0.00 N ATOM 0 H ARG A 18 -4.390 4.395 -2.574 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.919 2.065 -4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.181 4.357 -4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.098 4.400 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.718 3.774 -5.254 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.964 2.294 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.310 2.020 -6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.697 1.535 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.915 3.170 -7.113 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.523 3.946 -6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.740 5.593 -7.572 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.227 5.350 -7.697 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.821 6.382 -7.979 1.00 0.00 H new ATOM 273 N PHE A 19 -2.173 2.298 -1.362 1.00 0.00 N ATOM 274 CA PHE A 19 -1.312 1.480 -0.465 1.00 0.00 C ATOM 275 C PHE A 19 -2.016 0.151 -0.197 1.00 0.00 C ATOM 276 O PHE A 19 -1.424 -0.906 -0.283 1.00 0.00 O ATOM 277 CB PHE A 19 -1.088 2.220 0.854 1.00 0.00 C ATOM 278 CG PHE A 19 -0.080 1.463 1.683 1.00 0.00 C ATOM 279 CD1 PHE A 19 1.289 1.674 1.482 1.00 0.00 C ATOM 280 CD2 PHE A 19 -0.513 0.547 2.649 1.00 0.00 C ATOM 281 CE1 PHE A 19 2.226 0.970 2.249 1.00 0.00 C ATOM 282 CE2 PHE A 19 0.424 -0.157 3.415 1.00 0.00 C ATOM 283 CZ PHE A 19 1.793 0.055 3.215 1.00 0.00 C ATOM 0 H PHE A 19 -2.437 3.215 -1.001 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.345 1.303 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.731 3.232 0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.028 2.312 1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.623 2.380 0.736 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.569 0.383 2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.282 1.133 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.090 -0.864 4.160 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.515 -0.488 3.806 1.00 0.00 H new ATOM 293 N TYR A 20 -3.285 0.198 0.103 1.00 0.00 N ATOM 294 CA TYR A 20 -4.034 -1.063 0.348 1.00 0.00 C ATOM 295 C TYR A 20 -3.956 -1.918 -0.915 1.00 0.00 C ATOM 296 O TYR A 20 -3.790 -3.120 -0.860 1.00 0.00 O ATOM 297 CB TYR A 20 -5.496 -0.732 0.663 1.00 0.00 C ATOM 298 CG TYR A 20 -6.254 -2.006 0.951 1.00 0.00 C ATOM 299 CD1 TYR A 20 -6.211 -2.572 2.231 1.00 0.00 C ATOM 300 CD2 TYR A 20 -7.001 -2.619 -0.062 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.914 -3.753 2.497 1.00 0.00 C ATOM 302 CE2 TYR A 20 -7.704 -3.799 0.204 1.00 0.00 C ATOM 303 CZ TYR A 20 -7.661 -4.366 1.483 1.00 0.00 C ATOM 304 OH TYR A 20 -8.353 -5.531 1.745 1.00 0.00 O ATOM 0 H TYR A 20 -3.833 1.054 0.189 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.605 -1.604 1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.551 -0.063 1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.950 -0.209 -0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.636 -2.098 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.035 -2.181 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.880 -4.191 3.484 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.280 -4.272 -0.577 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.820 -5.824 0.934 1.00 0.00 H new ATOM 314 N ASN A 21 -4.065 -1.293 -2.056 1.00 0.00 N ATOM 315 CA ASN A 21 -3.987 -2.046 -3.335 1.00 0.00 C ATOM 316 C ASN A 21 -2.618 -2.723 -3.438 1.00 0.00 C ATOM 317 O ASN A 21 -2.508 -3.896 -3.747 1.00 0.00 O ATOM 318 CB ASN A 21 -4.160 -1.057 -4.492 1.00 0.00 C ATOM 319 CG ASN A 21 -5.545 -0.411 -4.408 1.00 0.00 C ATOM 320 OD1 ASN A 21 -6.452 -0.967 -3.822 1.00 0.00 O ATOM 321 ND2 ASN A 21 -5.746 0.751 -4.968 1.00 0.00 N ATOM 0 H ASN A 21 -4.205 -0.288 -2.155 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.767 -2.806 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.386 -0.291 -4.448 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.045 -1.572 -5.445 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.664 1.191 -4.913 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.985 1.218 -5.460 1.00 0.00 H new ATOM 328 N ASP A 22 -1.569 -1.992 -3.167 1.00 0.00 N ATOM 329 CA ASP A 22 -0.209 -2.587 -3.235 1.00 0.00 C ATOM 330 C ASP A 22 -0.060 -3.637 -2.134 1.00 0.00 C ATOM 331 O ASP A 22 0.520 -4.685 -2.335 1.00 0.00 O ATOM 332 CB ASP A 22 0.835 -1.485 -3.046 1.00 0.00 C ATOM 333 CG ASP A 22 0.766 -0.506 -4.220 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.135 -0.842 -5.209 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.346 0.562 -4.111 1.00 0.00 O ATOM 0 H ASP A 22 -1.599 -1.008 -2.901 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.061 -3.060 -4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.657 -0.958 -2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.832 -1.921 -2.981 1.00 0.00 H new ATOM 340 N LEU A 23 -0.585 -3.365 -0.967 1.00 0.00 N ATOM 341 CA LEU A 23 -0.477 -4.353 0.142 1.00 0.00 C ATOM 342 C LEU A 23 -1.159 -5.653 -0.285 1.00 0.00 C ATOM 343 O LEU A 23 -0.673 -6.738 -0.026 1.00 0.00 O ATOM 344 CB LEU A 23 -1.162 -3.797 1.391 1.00 0.00 C ATOM 345 CG LEU A 23 -0.908 -4.735 2.570 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.572 -4.679 2.953 1.00 0.00 C ATOM 347 CD2 LEU A 23 -1.759 -4.296 3.764 1.00 0.00 C ATOM 0 H LEU A 23 -1.082 -2.504 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 23 0.572 -4.545 0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.780 -2.801 1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.233 -3.696 1.217 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.175 -5.754 2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.756 -5.347 3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.180 -4.990 2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.837 -3.660 3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.578 -4.965 4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.492 -3.278 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.814 -4.332 3.492 1.00 0.00 H new ATOM 359 N GLN A 24 -2.275 -5.553 -0.954 1.00 0.00 N ATOM 360 CA GLN A 24 -2.972 -6.785 -1.410 1.00 0.00 C ATOM 361 C GLN A 24 -2.023 -7.569 -2.312 1.00 0.00 C ATOM 362 O GLN A 24 -1.943 -8.780 -2.246 1.00 0.00 O ATOM 363 CB GLN A 24 -4.232 -6.407 -2.194 1.00 0.00 C ATOM 364 CG GLN A 24 -5.066 -7.663 -2.457 1.00 0.00 C ATOM 365 CD GLN A 24 -6.295 -7.297 -3.292 1.00 0.00 C ATOM 366 OE1 GLN A 24 -6.554 -6.041 -3.533 1.00 0.00 O flip ATOM 367 NE2 GLN A 24 -7.026 -8.163 -3.728 1.00 0.00 N flip ATOM 0 H GLN A 24 -2.731 -4.675 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.261 -7.391 -0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.818 -5.680 -1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.958 -5.935 -3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.466 -8.407 -2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.376 -8.111 -1.513 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.823 -9.145 -3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.843 -7.909 -4.283 1.00 0.00 H new ATOM 376 N GLN A 25 -1.289 -6.883 -3.147 1.00 0.00 N ATOM 377 CA GLN A 25 -0.331 -7.589 -4.043 1.00 0.00 C ATOM 378 C GLN A 25 0.695 -8.335 -3.184 1.00 0.00 C ATOM 379 O GLN A 25 1.093 -9.440 -3.494 1.00 0.00 O ATOM 380 CB GLN A 25 0.389 -6.566 -4.928 1.00 0.00 C ATOM 381 CG GLN A 25 -0.629 -5.836 -5.810 1.00 0.00 C ATOM 382 CD GLN A 25 -1.340 -6.845 -6.715 1.00 0.00 C ATOM 383 OE1 GLN A 25 -0.710 -7.705 -7.299 1.00 0.00 O ATOM 384 NE2 GLN A 25 -2.636 -6.775 -6.860 1.00 0.00 N ATOM 0 H GLN A 25 -1.312 -5.868 -3.246 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.868 -8.297 -4.675 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.927 -5.849 -4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.130 -7.067 -5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.356 -5.314 -5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.126 -5.081 -6.414 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.166 -6.054 -6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.118 -7.442 -7.463 1.00 0.00 H new ATOM 393 N TYR A 26 1.118 -7.738 -2.101 1.00 0.00 N ATOM 394 CA TYR A 26 2.111 -8.398 -1.208 1.00 0.00 C ATOM 395 C TYR A 26 1.596 -9.768 -0.773 1.00 0.00 C ATOM 396 O TYR A 26 2.291 -10.760 -0.857 1.00 0.00 O ATOM 397 CB TYR A 26 2.318 -7.540 0.037 1.00 0.00 C ATOM 398 CG TYR A 26 3.217 -8.276 0.996 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.603 -8.191 0.855 1.00 0.00 C ATOM 400 CD2 TYR A 26 2.660 -9.047 2.026 1.00 0.00 C ATOM 401 CE1 TYR A 26 5.441 -8.875 1.743 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.498 -9.731 2.915 1.00 0.00 C ATOM 403 CZ TYR A 26 4.888 -9.645 2.774 1.00 0.00 C ATOM 404 OH TYR A 26 5.714 -10.320 3.650 1.00 0.00 O ATOM 0 H TYR A 26 0.814 -6.813 -1.796 1.00 0.00 H new ATOM 0 HA TYR A 26 3.050 -8.515 -1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.762 -6.582 -0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.360 -7.325 0.509 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.029 -7.597 0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.587 -9.113 2.133 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.513 -8.809 1.633 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.072 -10.325 3.710 1.00 0.00 H new ATOM 0 HH TYR A 26 5.170 -10.805 4.305 1.00 0.00 H new ATOM 414 N LEU A 27 0.384 -9.829 -0.302 1.00 0.00 N ATOM 415 CA LEU A 27 -0.173 -11.133 0.145 1.00 0.00 C ATOM 416 C LEU A 27 -0.201 -12.118 -1.027 1.00 0.00 C ATOM 417 O LEU A 27 0.256 -13.238 -0.917 1.00 0.00 O ATOM 418 CB LEU A 27 -1.585 -10.908 0.671 1.00 0.00 C ATOM 419 CG LEU A 27 -1.523 -10.226 2.038 1.00 0.00 C ATOM 420 CD1 LEU A 27 -2.939 -9.866 2.491 1.00 0.00 C ATOM 421 CD2 LEU A 27 -0.892 -11.179 3.053 1.00 0.00 C ATOM 0 H LEU A 27 -0.245 -9.032 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 27 0.452 -11.551 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.150 -10.292 -0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.109 -11.860 0.752 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.922 -9.320 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.897 -9.380 3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.392 -9.189 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.539 -10.773 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.847 -10.694 4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.494 -12.084 3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.116 -11.439 2.730 1.00 0.00 H new ATOM 433 N ASN A 28 -0.715 -11.711 -2.158 1.00 0.00 N ATOM 434 CA ASN A 28 -0.741 -12.630 -3.329 1.00 0.00 C ATOM 435 C ASN A 28 0.697 -12.866 -3.780 1.00 0.00 C ATOM 436 O ASN A 28 1.076 -13.948 -4.183 1.00 0.00 O ATOM 437 CB ASN A 28 -1.537 -11.986 -4.466 1.00 0.00 C ATOM 438 CG ASN A 28 -2.969 -11.720 -3.998 1.00 0.00 C ATOM 439 OD1 ASN A 28 -3.169 -11.177 -2.827 1.00 0.00 O flip ATOM 440 ND2 ASN A 28 -3.915 -12.007 -4.704 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.115 -10.787 -2.319 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.212 -13.575 -3.059 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.064 -11.053 -4.773 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.543 -12.642 -5.337 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.759 -12.431 -5.618 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.865 -11.824 -4.382 1.00 0.00 H new ATOM 447 N VAL A 29 1.496 -11.843 -3.700 1.00 0.00 N ATOM 448 CA VAL A 29 2.922 -11.949 -4.102 1.00 0.00 C ATOM 449 C VAL A 29 3.662 -12.858 -3.119 1.00 0.00 C ATOM 450 O VAL A 29 4.507 -13.645 -3.497 1.00 0.00 O ATOM 451 CB VAL A 29 3.529 -10.547 -4.076 1.00 0.00 C ATOM 452 CG1 VAL A 29 5.036 -10.619 -4.284 1.00 0.00 C ATOM 453 CG2 VAL A 29 2.898 -9.700 -5.183 1.00 0.00 C ATOM 0 H VAL A 29 1.215 -10.921 -3.367 1.00 0.00 H new ATOM 0 HA VAL A 29 3.007 -12.373 -5.102 1.00 0.00 H new ATOM 0 HB VAL A 29 3.330 -10.092 -3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.455 -9.613 -4.263 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.485 -11.215 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.249 -11.080 -5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.330 -8.699 -5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.092 -10.163 -6.151 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.822 -9.634 -5.022 1.00 0.00 H new ATOM 463 N VAL A 30 3.348 -12.755 -1.855 1.00 0.00 N ATOM 464 CA VAL A 30 4.027 -13.610 -0.841 1.00 0.00 C ATOM 465 C VAL A 30 5.542 -13.546 -1.050 1.00 0.00 C ATOM 466 O VAL A 30 6.122 -12.522 -0.728 1.00 0.00 O ATOM 467 CB VAL A 30 3.549 -15.055 -0.990 1.00 0.00 C ATOM 468 CG1 VAL A 30 4.386 -15.966 -0.091 1.00 0.00 C ATOM 469 CG2 VAL A 30 2.077 -15.149 -0.581 1.00 0.00 C ATOM 470 OXT VAL A 30 6.096 -14.522 -1.528 1.00 0.00 O ATOM 0 H VAL A 30 2.649 -12.114 -1.481 1.00 0.00 H new ATOM 0 HA VAL A 30 3.785 -13.250 0.159 1.00 0.00 H new ATOM 0 HB VAL A 30 3.660 -15.369 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.045 -16.996 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.435 -15.899 -0.381 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.276 -15.653 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.735 -16.179 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.967 -14.835 0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.479 -14.501 -1.222 1.00 0.00 H new TER 480 VAL A 30