USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 1 LYS N :NH3+ -139:sc= -0.272 (180deg=-1.39!) USER MOD Single : A 1 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.139) USER MOD Single : A 6 LYS NZ :NH3+ 164:sc=-0.00377 (180deg=-0.101) USER MOD Single : A 8 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.515 -12.509 1.676 1.00 0.00 N ATOM 2 CA LYS A 1 -6.302 -12.532 0.809 1.00 0.00 C ATOM 3 C LYS A 1 -5.889 -11.097 0.474 1.00 0.00 C ATOM 4 O LYS A 1 -6.679 -10.178 0.574 1.00 0.00 O ATOM 5 CB LYS A 1 -6.613 -13.290 -0.485 1.00 0.00 C ATOM 6 CG LYS A 1 -7.068 -14.717 -0.157 1.00 0.00 C ATOM 7 CD LYS A 1 -5.848 -15.610 0.093 1.00 0.00 C ATOM 8 CE LYS A 1 -6.303 -17.063 0.241 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.067 -17.219 1.511 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.423 -13.229 2.421 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.612 -11.570 2.112 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.357 -12.712 1.100 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.488 -13.031 1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.391 -12.770 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.729 -13.318 -1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.710 -14.710 0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.660 -15.117 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.143 -15.521 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.326 -15.287 0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.925 -17.348 -0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.439 -17.727 0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.230 -18.229 1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.524 -16.806 2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.981 -16.731 1.428 1.00 0.00 H new ATOM 25 N VAL A 2 -4.657 -10.903 0.077 1.00 0.00 N ATOM 26 CA VAL A 2 -4.170 -9.531 -0.270 1.00 0.00 C ATOM 27 C VAL A 2 -4.845 -8.490 0.627 1.00 0.00 C ATOM 28 O VAL A 2 -5.337 -7.478 0.167 1.00 0.00 O ATOM 29 CB VAL A 2 -4.472 -9.236 -1.747 1.00 0.00 C ATOM 30 CG1 VAL A 2 -5.974 -9.382 -2.020 1.00 0.00 C ATOM 31 CG2 VAL A 2 -4.021 -7.808 -2.095 1.00 0.00 C ATOM 0 H VAL A 2 -3.961 -11.642 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.093 -9.481 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.928 -9.949 -2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.175 -9.170 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.289 -10.399 -1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.527 -8.680 -1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.237 -7.604 -3.144 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.556 -7.095 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.949 -7.712 -1.920 1.00 0.00 H new ATOM 41 N GLY A 3 -4.870 -8.730 1.909 1.00 0.00 N ATOM 42 CA GLY A 3 -5.510 -7.757 2.840 1.00 0.00 C ATOM 43 C GLY A 3 -4.509 -6.659 3.203 1.00 0.00 C ATOM 44 O GLY A 3 -4.849 -5.495 3.275 1.00 0.00 O ATOM 0 H GLY A 3 -4.475 -9.559 2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.392 -7.319 2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.847 -8.269 3.742 1.00 0.00 H new ATOM 48 N PHE A 4 -3.275 -7.021 3.434 1.00 0.00 N ATOM 49 CA PHE A 4 -2.252 -6.001 3.794 1.00 0.00 C ATOM 50 C PHE A 4 -2.366 -4.803 2.850 1.00 0.00 C ATOM 51 O PHE A 4 -2.417 -3.666 3.275 1.00 0.00 O ATOM 52 CB PHE A 4 -0.854 -6.615 3.674 1.00 0.00 C ATOM 53 CG PHE A 4 -0.859 -7.997 4.280 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.283 -9.095 3.521 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.439 -8.184 5.603 1.00 0.00 C ATOM 56 CE1 PHE A 4 -1.287 -10.376 4.083 1.00 0.00 C ATOM 57 CE2 PHE A 4 -0.443 -9.466 6.166 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.866 -10.562 5.406 1.00 0.00 C ATOM 0 H PHE A 4 -2.933 -7.981 3.388 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.417 -5.670 4.819 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.556 -6.666 2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.124 -5.986 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.607 -8.953 2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.112 -7.338 6.190 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.615 -11.222 3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.120 -9.609 7.187 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.868 -11.551 5.839 1.00 0.00 H new ATOM 68 N PHE A 5 -2.407 -5.048 1.568 1.00 0.00 N ATOM 69 CA PHE A 5 -2.518 -3.927 0.593 1.00 0.00 C ATOM 70 C PHE A 5 -3.598 -2.947 1.059 1.00 0.00 C ATOM 71 O PHE A 5 -3.426 -1.746 1.006 1.00 0.00 O ATOM 72 CB PHE A 5 -2.894 -4.485 -0.782 1.00 0.00 C ATOM 73 CG PHE A 5 -1.656 -5.011 -1.473 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.030 -6.169 -0.999 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.136 -4.340 -2.587 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.117 -6.657 -1.638 1.00 0.00 C ATOM 77 CE2 PHE A 5 0.010 -4.827 -3.226 1.00 0.00 C ATOM 78 CZ PHE A 5 0.637 -5.987 -2.751 1.00 0.00 C ATOM 0 H PHE A 5 -2.368 -5.979 1.154 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.562 -3.407 0.527 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.629 -5.283 -0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.357 -3.706 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.431 -6.687 -0.140 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.620 -3.446 -2.953 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.600 -7.551 -1.272 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.411 -4.309 -4.085 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.521 -6.364 -3.244 1.00 0.00 H new ATOM 88 N LYS A 6 -4.709 -3.454 1.512 1.00 0.00 N ATOM 89 CA LYS A 6 -5.803 -2.557 1.979 1.00 0.00 C ATOM 90 C LYS A 6 -5.290 -1.674 3.117 1.00 0.00 C ATOM 91 O LYS A 6 -5.608 -0.504 3.200 1.00 0.00 O ATOM 92 CB LYS A 6 -6.979 -3.401 2.479 1.00 0.00 C ATOM 93 CG LYS A 6 -8.231 -2.523 2.604 1.00 0.00 C ATOM 94 CD LYS A 6 -8.979 -2.483 1.265 1.00 0.00 C ATOM 95 CE LYS A 6 -9.937 -3.674 1.172 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.150 -3.403 1.993 1.00 0.00 N ATOM 0 H LYS A 6 -4.908 -4.452 1.579 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.133 -1.928 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.168 -4.224 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.736 -3.844 3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.884 -2.915 3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.949 -1.513 2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.535 -1.549 1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.268 -2.511 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.219 -3.847 0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.443 -4.580 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.906 -4.065 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.922 -3.527 3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.470 -2.427 1.828 1.00 0.00 H new ATOM 110 N ARG A 7 -4.498 -2.224 3.997 1.00 0.00 N ATOM 111 CA ARG A 7 -3.968 -1.411 5.128 1.00 0.00 C ATOM 112 C ARG A 7 -3.317 -0.144 4.579 1.00 0.00 C ATOM 113 O ARG A 7 -3.378 0.912 5.178 1.00 0.00 O ATOM 114 CB ARG A 7 -2.929 -2.225 5.906 1.00 0.00 C ATOM 115 CG ARG A 7 -3.564 -3.526 6.414 1.00 0.00 C ATOM 116 CD ARG A 7 -4.395 -3.256 7.676 1.00 0.00 C ATOM 117 NE ARG A 7 -3.688 -3.820 8.859 1.00 0.00 N ATOM 118 CZ ARG A 7 -4.044 -3.467 10.064 1.00 0.00 C ATOM 119 NH1 ARG A 7 -5.021 -2.619 10.233 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.424 -3.962 11.099 1.00 0.00 N ATOM 0 H ARG A 7 -4.196 -3.198 3.982 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.786 -1.141 5.795 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.077 -2.451 5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.551 -1.642 6.746 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.197 -3.956 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.786 -4.257 6.632 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.545 -2.184 7.804 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.383 -3.707 7.579 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.924 -4.483 8.727 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.506 -2.232 9.424 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.300 -2.343 11.175 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.660 -4.625 10.967 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.703 -3.686 12.041 1.00 0.00 H new ATOM 134 N ASN A 8 -2.696 -0.242 3.440 1.00 0.00 N ATOM 135 CA ASN A 8 -2.042 0.941 2.838 1.00 0.00 C ATOM 136 C ASN A 8 -3.110 1.912 2.338 1.00 0.00 C ATOM 137 O ASN A 8 -3.142 3.068 2.710 1.00 0.00 O ATOM 138 CB ASN A 8 -1.170 0.485 1.668 1.00 0.00 C ATOM 139 CG ASN A 8 -0.020 -0.375 2.194 1.00 0.00 C ATOM 140 OD1 ASN A 8 0.048 -1.632 1.849 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 0.826 0.101 2.925 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.615 -1.102 2.897 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.423 1.442 3.582 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.767 -0.084 0.956 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.777 1.350 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.773 1.083 3.195 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.589 -0.482 3.269 1.00 0.00 H new ATOM 148 N ARG A 9 -3.985 1.443 1.500 1.00 0.00 N ATOM 149 CA ARG A 9 -5.061 2.318 0.967 1.00 0.00 C ATOM 150 C ARG A 9 -5.888 2.866 2.129 1.00 0.00 C ATOM 151 O ARG A 9 -6.727 3.728 1.957 1.00 0.00 O ATOM 152 CB ARG A 9 -5.958 1.502 0.037 1.00 0.00 C ATOM 153 CG ARG A 9 -6.786 2.439 -0.852 1.00 0.00 C ATOM 154 CD ARG A 9 -5.996 2.782 -2.119 1.00 0.00 C ATOM 155 NE ARG A 9 -5.694 1.531 -2.871 1.00 0.00 N ATOM 156 CZ ARG A 9 -5.298 1.597 -4.112 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.168 2.757 -4.695 1.00 0.00 N ATOM 158 NH2 ARG A 9 -5.035 0.501 -4.770 1.00 0.00 N ATOM 0 H ARG A 9 -4.002 0.482 1.158 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.622 3.148 0.413 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.349 0.844 -0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.620 0.865 0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.730 1.963 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.031 3.351 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.570 3.465 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.070 3.293 -1.856 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.797 0.624 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.376 3.613 -4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.858 2.808 -5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.139 -0.405 -4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.725 0.551 -5.741 1.00 0.00 H new ATOM 172 N ALA A 10 -5.659 2.370 3.313 1.00 0.00 N ATOM 173 CA ALA A 10 -6.433 2.863 4.484 1.00 0.00 C ATOM 174 C ALA A 10 -6.380 4.387 4.509 1.00 0.00 C ATOM 175 O ALA A 10 -7.347 5.051 4.829 1.00 0.00 O ATOM 176 CB ALA A 10 -5.828 2.304 5.773 1.00 0.00 C ATOM 0 H ALA A 10 -4.971 1.646 3.519 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.469 2.533 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.397 2.667 6.629 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.863 1.215 5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.792 2.632 5.861 1.00 0.00 H new ATOM 182 N ALA A 11 -5.257 4.942 4.153 1.00 0.00 N ATOM 183 CA ALA A 11 -5.118 6.426 4.125 1.00 0.00 C ATOM 184 C ALA A 11 -4.714 6.830 2.711 1.00 0.00 C ATOM 185 O ALA A 11 -3.991 7.781 2.504 1.00 0.00 O ATOM 186 CB ALA A 11 -4.039 6.859 5.119 1.00 0.00 C ATOM 0 H ALA A 11 -4.421 4.427 3.877 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.057 6.905 4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.939 7.944 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.320 6.541 6.123 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.088 6.401 4.846 1.00 0.00 H new ATOM 192 N LEU A 12 -5.162 6.071 1.743 1.00 0.00 N ATOM 193 CA LEU A 12 -4.815 6.335 0.319 1.00 0.00 C ATOM 194 C LEU A 12 -3.361 5.942 0.123 1.00 0.00 C ATOM 195 O LEU A 12 -2.597 6.620 -0.535 1.00 0.00 O ATOM 196 CB LEU A 12 -5.020 7.817 -0.042 1.00 0.00 C ATOM 197 CG LEU A 12 -6.508 8.093 -0.297 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.964 7.389 -1.585 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.334 7.580 0.886 1.00 0.00 C ATOM 0 H LEU A 12 -5.767 5.262 1.887 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.466 5.754 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.657 8.451 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.438 8.068 -0.929 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.655 9.167 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.021 7.592 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.382 7.761 -2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.812 6.314 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.391 7.776 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.179 6.507 1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.021 8.091 1.797 1.00 0.00 H new ATOM 211 N GLU A 13 -2.970 4.843 0.714 1.00 0.00 N ATOM 212 CA GLU A 13 -1.562 4.395 0.588 1.00 0.00 C ATOM 213 C GLU A 13 -0.658 5.557 0.976 1.00 0.00 C ATOM 214 O GLU A 13 0.483 5.649 0.571 1.00 0.00 O ATOM 215 CB GLU A 13 -1.294 3.959 -0.848 1.00 0.00 C ATOM 216 CG GLU A 13 0.204 3.685 -1.054 1.00 0.00 C ATOM 217 CD GLU A 13 0.387 2.548 -2.062 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.221 2.616 -3.117 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.133 1.631 -1.762 1.00 0.00 O ATOM 0 H GLU A 13 -3.569 4.240 1.278 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.366 3.547 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.869 3.061 -1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.627 4.734 -1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.702 4.586 -1.413 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.669 3.420 -0.104 1.00 0.00 H new ATOM 226 N GLU A 14 -1.175 6.447 1.773 1.00 0.00 N ATOM 227 CA GLU A 14 -0.367 7.620 2.210 1.00 0.00 C ATOM 228 C GLU A 14 1.031 7.151 2.628 1.00 0.00 C ATOM 229 O GLU A 14 2.023 7.789 2.337 1.00 0.00 O ATOM 230 CB GLU A 14 -1.061 8.303 3.391 1.00 0.00 C ATOM 231 CG GLU A 14 -1.388 9.758 3.036 1.00 0.00 C ATOM 232 CD GLU A 14 -1.968 10.465 4.262 1.00 0.00 C ATOM 233 OE1 GLU A 14 -1.964 9.866 5.325 1.00 0.00 O ATOM 234 OE2 GLU A 14 -2.408 11.593 4.117 1.00 0.00 O ATOM 0 H GLU A 14 -2.125 6.414 2.143 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.275 8.329 1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.976 7.768 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.418 8.270 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.488 10.272 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.102 9.791 2.213 1.00 0.00 H new ATOM 241 N ASP A 15 1.114 6.038 3.308 1.00 0.00 N ATOM 242 CA ASP A 15 2.443 5.525 3.744 1.00 0.00 C ATOM 243 C ASP A 15 3.265 6.669 4.339 1.00 0.00 C ATOM 244 O ASP A 15 4.229 7.125 3.755 1.00 0.00 O ATOM 245 CB ASP A 15 3.179 4.935 2.538 1.00 0.00 C ATOM 246 CG ASP A 15 4.624 4.612 2.922 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.898 4.536 4.107 1.00 0.00 O ATOM 248 OD2 ASP A 15 5.432 4.449 2.022 1.00 0.00 O ATOM 0 H ASP A 15 0.317 5.462 3.580 1.00 0.00 H new ATOM 0 HA ASP A 15 2.305 4.752 4.500 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.673 4.032 2.197 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.163 5.642 1.708 1.00 0.00 H new ATOM 253 N ASP A 16 2.895 7.127 5.502 1.00 0.00 N ATOM 254 CA ASP A 16 3.650 8.230 6.151 1.00 0.00 C ATOM 255 C ASP A 16 3.696 7.981 7.654 1.00 0.00 C ATOM 256 O ASP A 16 3.732 8.896 8.451 1.00 0.00 O ATOM 257 CB ASP A 16 2.961 9.567 5.866 1.00 0.00 C ATOM 258 CG ASP A 16 3.910 10.716 6.207 1.00 0.00 C ATOM 259 OD1 ASP A 16 4.704 11.074 5.352 1.00 0.00 O ATOM 260 OD2 ASP A 16 3.829 11.218 7.315 1.00 0.00 O ATOM 0 H ASP A 16 2.096 6.781 6.033 1.00 0.00 H new ATOM 0 HA ASP A 16 4.665 8.265 5.754 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.670 9.621 4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.047 9.650 6.455 1.00 0.00 H new ATOM 265 N GLU A 17 3.700 6.739 8.041 1.00 0.00 N ATOM 266 CA GLU A 17 3.747 6.407 9.490 1.00 0.00 C ATOM 267 C GLU A 17 4.983 7.056 10.114 1.00 0.00 C ATOM 268 O GLU A 17 4.956 7.512 11.241 1.00 0.00 O ATOM 269 CB GLU A 17 3.822 4.889 9.667 1.00 0.00 C ATOM 270 CG GLU A 17 3.496 4.526 11.117 1.00 0.00 C ATOM 271 CD GLU A 17 2.005 4.746 11.376 1.00 0.00 C ATOM 272 OE1 GLU A 17 1.212 4.336 10.544 1.00 0.00 O ATOM 273 OE2 GLU A 17 1.681 5.320 12.403 1.00 0.00 O ATOM 0 H GLU A 17 3.673 5.935 7.414 1.00 0.00 H new ATOM 0 HA GLU A 17 2.848 6.782 9.980 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.121 4.399 8.992 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.818 4.531 9.407 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.760 3.486 11.311 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.088 5.137 11.798 1.00 0.00 H new ATOM 280 N GLU A 18 6.067 7.101 9.389 1.00 0.00 N ATOM 281 CA GLU A 18 7.308 7.715 9.929 1.00 0.00 C ATOM 282 C GLU A 18 7.358 9.193 9.528 1.00 0.00 C ATOM 283 O GLU A 18 7.950 10.009 10.206 1.00 0.00 O ATOM 284 CB GLU A 18 8.526 6.981 9.354 1.00 0.00 C ATOM 285 CG GLU A 18 8.146 6.304 8.034 1.00 0.00 C ATOM 286 CD GLU A 18 9.415 5.870 7.298 1.00 0.00 C ATOM 287 OE1 GLU A 18 9.979 4.858 7.680 1.00 0.00 O ATOM 288 OE2 GLU A 18 9.800 6.556 6.366 1.00 0.00 O ATOM 0 H GLU A 18 6.144 6.736 8.440 1.00 0.00 H new ATOM 0 HA GLU A 18 7.317 7.636 11.016 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.343 7.684 9.191 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.883 6.237 10.066 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.511 5.439 8.226 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.570 6.991 7.414 1.00 0.00 H new ATOM 295 N GLY A 19 6.744 9.543 8.431 1.00 0.00 N ATOM 296 CA GLY A 19 6.762 10.966 7.988 1.00 0.00 C ATOM 297 C GLY A 19 5.845 11.796 8.888 1.00 0.00 C ATOM 298 O GLY A 19 5.235 12.753 8.453 1.00 0.00 O ATOM 0 H GLY A 19 6.231 8.905 7.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.779 11.357 8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.433 11.039 6.951 1.00 0.00 H new ATOM 302 N GLU A 20 5.743 11.442 10.140 1.00 0.00 N ATOM 303 CA GLU A 20 4.866 12.214 11.066 1.00 0.00 C ATOM 304 C GLU A 20 5.637 13.414 11.617 1.00 0.00 C ATOM 305 O GLU A 20 5.087 14.115 12.451 1.00 0.00 O ATOM 306 CB GLU A 20 4.427 11.313 12.222 1.00 0.00 C ATOM 307 CG GLU A 20 3.667 10.106 11.668 1.00 0.00 C ATOM 308 CD GLU A 20 2.278 10.548 11.206 1.00 0.00 C ATOM 309 OE1 GLU A 20 1.371 10.536 12.022 1.00 0.00 O ATOM 310 OE2 GLU A 20 2.143 10.888 10.041 1.00 0.00 O ATOM 311 OXT GLU A 20 6.763 13.614 11.194 1.00 0.00 O ATOM 0 H GLU A 20 6.229 10.651 10.562 1.00 0.00 H new ATOM 0 HA GLU A 20 3.987 12.565 10.526 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.297 10.980 12.788 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.793 11.871 12.911 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.217 9.667 10.835 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.579 9.335 12.433 1.00 0.00 H new TER 318 GLU A 20