USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 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+ 163:sc= -0.0992 (180deg=-0.809) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.79! C(o=-6.4!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.182 -12.735 2.811 1.00 0.00 N ATOM 2 CA LYS A 1 -5.717 -12.662 2.546 1.00 0.00 C ATOM 3 C LYS A 1 -5.418 -11.434 1.683 1.00 0.00 C ATOM 4 O LYS A 1 -6.280 -10.615 1.434 1.00 0.00 O ATOM 5 CB LYS A 1 -5.269 -13.929 1.812 1.00 0.00 C ATOM 6 CG LYS A 1 -6.379 -14.391 0.864 1.00 0.00 C ATOM 7 CD LYS A 1 -5.814 -15.411 -0.127 1.00 0.00 C ATOM 8 CE LYS A 1 -6.953 -15.991 -0.966 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.395 -16.942 -1.970 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.428 -13.691 3.138 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.437 -12.042 3.543 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.704 -12.523 1.937 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.177 -12.581 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.355 -13.733 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.039 -14.716 2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.196 -14.835 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.792 -13.537 0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.077 -14.936 -0.774 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.300 -16.209 0.409 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.669 -16.503 -0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.493 -15.189 -1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.169 -17.337 -2.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.728 -16.440 -2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.898 -17.713 -1.479 1.00 0.00 H new ATOM 25 N VAL A 2 -4.197 -11.304 1.227 1.00 0.00 N ATOM 26 CA VAL A 2 -3.816 -10.134 0.376 1.00 0.00 C ATOM 27 C VAL A 2 -4.587 -8.886 0.821 1.00 0.00 C ATOM 28 O VAL A 2 -5.129 -8.155 0.017 1.00 0.00 O ATOM 29 CB VAL A 2 -4.114 -10.446 -1.098 1.00 0.00 C ATOM 30 CG1 VAL A 2 -5.598 -10.789 -1.276 1.00 0.00 C ATOM 31 CG2 VAL A 2 -3.757 -9.231 -1.970 1.00 0.00 C ATOM 0 H VAL A 2 -3.441 -11.964 1.409 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.749 -9.942 0.489 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.512 -11.301 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.797 -11.008 -2.325 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.845 -11.660 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.208 -9.942 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.970 -9.458 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.350 -8.372 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.697 -9.001 -1.858 1.00 0.00 H new ATOM 41 N GLY A 3 -4.637 -8.638 2.101 1.00 0.00 N ATOM 42 CA GLY A 3 -5.369 -7.439 2.604 1.00 0.00 C ATOM 43 C GLY A 3 -4.397 -6.267 2.744 1.00 0.00 C ATOM 44 O GLY A 3 -4.796 -5.120 2.789 1.00 0.00 O ATOM 0 H GLY A 3 -4.202 -9.214 2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.174 -7.177 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.830 -7.659 3.567 1.00 0.00 H new ATOM 48 N PHE A 4 -3.123 -6.543 2.817 1.00 0.00 N ATOM 49 CA PHE A 4 -2.125 -5.445 2.955 1.00 0.00 C ATOM 50 C PHE A 4 -2.455 -4.323 1.969 1.00 0.00 C ATOM 51 O PHE A 4 -2.520 -3.165 2.331 1.00 0.00 O ATOM 52 CB PHE A 4 -0.726 -5.989 2.661 1.00 0.00 C ATOM 53 CG PHE A 4 -0.547 -7.322 3.349 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.011 -8.493 2.737 1.00 0.00 C ATOM 55 CD2 PHE A 4 0.082 -7.386 4.598 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.847 -9.728 3.374 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.246 -8.621 5.235 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.217 -9.793 4.623 1.00 0.00 C ATOM 0 H PHE A 4 -2.730 -7.484 2.787 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.157 -5.052 3.971 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.587 -6.101 1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.030 -5.284 3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.496 -8.443 1.773 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.440 -6.483 5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.206 -10.631 2.903 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.730 -8.671 6.199 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.088 -10.746 5.114 1.00 0.00 H new ATOM 68 N PHE A 5 -2.661 -4.656 0.724 1.00 0.00 N ATOM 69 CA PHE A 5 -2.986 -3.610 -0.285 1.00 0.00 C ATOM 70 C PHE A 5 -4.058 -2.673 0.274 1.00 0.00 C ATOM 71 O PHE A 5 -3.944 -1.465 0.198 1.00 0.00 O ATOM 72 CB PHE A 5 -3.507 -4.278 -1.561 1.00 0.00 C ATOM 73 CG PHE A 5 -2.348 -4.855 -2.340 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.729 -6.031 -1.902 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.895 -4.214 -3.499 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.655 -6.568 -2.623 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.821 -4.751 -4.220 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.201 -5.927 -3.783 1.00 0.00 C ATOM 0 H PHE A 5 -2.618 -5.609 0.362 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.088 -3.036 -0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.216 -5.066 -1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.043 -3.551 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.080 -6.525 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.373 -3.306 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.177 -7.476 -2.285 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.471 -4.257 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.627 -6.340 -4.340 1.00 0.00 H new ATOM 88 N LYS A 6 -5.099 -3.222 0.835 1.00 0.00 N ATOM 89 CA LYS A 6 -6.180 -2.367 1.400 1.00 0.00 C ATOM 90 C LYS A 6 -5.640 -1.594 2.604 1.00 0.00 C ATOM 91 O LYS A 6 -5.813 -0.396 2.711 1.00 0.00 O ATOM 92 CB LYS A 6 -7.350 -3.248 1.841 1.00 0.00 C ATOM 93 CG LYS A 6 -8.571 -2.370 2.125 1.00 0.00 C ATOM 94 CD LYS A 6 -9.619 -3.183 2.889 1.00 0.00 C ATOM 95 CE LYS A 6 -10.788 -2.275 3.275 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.646 -2.969 4.276 1.00 0.00 N ATOM 0 H LYS A 6 -5.248 -4.227 0.927 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.522 -1.664 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.585 -3.975 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.079 -3.812 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.277 -1.497 2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.992 -2.001 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.974 -4.009 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.174 -3.621 3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.414 -1.338 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.374 -2.022 2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.441 -2.352 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.013 -3.851 3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.083 -3.188 5.123 1.00 0.00 H new ATOM 110 N ARG A 7 -4.982 -2.267 3.509 1.00 0.00 N ATOM 111 CA ARG A 7 -4.430 -1.562 4.700 1.00 0.00 C ATOM 112 C ARG A 7 -3.691 -0.308 4.236 1.00 0.00 C ATOM 113 O ARG A 7 -3.641 0.692 4.924 1.00 0.00 O ATOM 114 CB ARG A 7 -3.458 -2.485 5.441 1.00 0.00 C ATOM 115 CG ARG A 7 -4.165 -3.794 5.802 1.00 0.00 C ATOM 116 CD ARG A 7 -5.161 -3.553 6.941 1.00 0.00 C ATOM 117 NE ARG A 7 -5.525 -4.856 7.564 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.119 -4.880 8.727 1.00 0.00 C ATOM 119 NH1 ARG A 7 -6.392 -3.763 9.343 1.00 0.00 N ATOM 120 NH2 ARG A 7 -6.438 -6.021 9.273 1.00 0.00 N ATOM 0 H ARG A 7 -4.804 -3.271 3.475 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.242 -1.285 5.372 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.588 -2.690 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.094 -1.996 6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.686 -4.189 4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.432 -4.543 6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.723 -2.890 7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.054 -3.058 6.559 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.310 -5.729 7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.142 -2.871 8.916 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.856 -3.782 10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.224 -6.894 8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.902 -6.040 10.181 1.00 0.00 H new ATOM 134 N ASN A 8 -3.127 -0.359 3.064 1.00 0.00 N ATOM 135 CA ASN A 8 -2.397 0.813 2.530 1.00 0.00 C ATOM 136 C ASN A 8 -3.396 1.909 2.168 1.00 0.00 C ATOM 137 O ASN A 8 -3.393 2.985 2.733 1.00 0.00 O ATOM 138 CB ASN A 8 -1.628 0.387 1.282 1.00 0.00 C ATOM 139 CG ASN A 8 -0.902 -0.931 1.553 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.856 -1.398 2.771 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.373 -1.545 0.647 1.00 0.00 N flip ATOM 0 H ASN A 8 -3.143 -1.173 2.449 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.702 1.194 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.313 0.271 0.442 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.910 1.159 1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.409 -1.181 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.106 -2.425 0.839 1.00 0.00 H new ATOM 148 N ARG A 9 -4.252 1.636 1.229 1.00 0.00 N ATOM 149 CA ARG A 9 -5.262 2.644 0.816 1.00 0.00 C ATOM 150 C ARG A 9 -6.038 3.114 2.046 1.00 0.00 C ATOM 151 O ARG A 9 -6.820 4.042 1.985 1.00 0.00 O ATOM 152 CB ARG A 9 -6.222 2.007 -0.186 1.00 0.00 C ATOM 153 CG ARG A 9 -6.989 3.098 -0.948 1.00 0.00 C ATOM 154 CD ARG A 9 -6.183 3.539 -2.173 1.00 0.00 C ATOM 155 NE ARG A 9 -6.955 4.561 -2.933 1.00 0.00 N ATOM 156 CZ ARG A 9 -6.359 5.293 -3.834 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.086 5.129 -4.071 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.036 6.189 -4.499 1.00 0.00 N ATOM 0 H ARG A 9 -4.296 0.750 0.725 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.767 3.498 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.667 1.384 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.923 1.354 0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.963 2.721 -1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.171 3.951 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.223 3.950 -1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.970 2.681 -2.810 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.950 4.689 -2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.557 4.428 -3.552 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.620 5.701 -4.775 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.031 6.317 -4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.570 6.761 -5.203 1.00 0.00 H new ATOM 172 N ALA A 10 -5.829 2.478 3.165 1.00 0.00 N ATOM 173 CA ALA A 10 -6.553 2.884 4.397 1.00 0.00 C ATOM 174 C ALA A 10 -6.365 4.382 4.621 1.00 0.00 C ATOM 175 O ALA A 10 -7.268 5.079 5.040 1.00 0.00 O ATOM 176 CB ALA A 10 -6.003 2.111 5.597 1.00 0.00 C ATOM 0 H ALA A 10 -5.187 1.694 3.277 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.614 2.662 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.536 2.411 6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.139 1.042 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.941 2.328 5.714 1.00 0.00 H new ATOM 182 N ALA A 11 -5.197 4.882 4.327 1.00 0.00 N ATOM 183 CA ALA A 11 -4.930 6.338 4.500 1.00 0.00 C ATOM 184 C ALA A 11 -4.487 6.897 3.152 1.00 0.00 C ATOM 185 O ALA A 11 -3.742 7.852 3.076 1.00 0.00 O ATOM 186 CB ALA A 11 -3.820 6.539 5.533 1.00 0.00 C ATOM 0 H ALA A 11 -4.409 4.340 3.971 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.827 6.851 4.848 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.627 7.605 5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.129 6.113 6.487 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.911 6.043 5.192 1.00 0.00 H new ATOM 192 N LEU A 12 -4.928 6.273 2.092 1.00 0.00 N ATOM 193 CA LEU A 12 -4.547 6.702 0.721 1.00 0.00 C ATOM 194 C LEU A 12 -3.163 6.142 0.435 1.00 0.00 C ATOM 195 O LEU A 12 -2.315 6.801 -0.135 1.00 0.00 O ATOM 196 CB LEU A 12 -4.529 8.228 0.606 1.00 0.00 C ATOM 197 CG LEU A 12 -5.828 8.826 1.169 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.017 10.226 0.594 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.033 7.964 0.771 1.00 0.00 C ATOM 0 H LEU A 12 -5.551 5.466 2.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.275 6.330 0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.672 8.629 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.411 8.518 -0.438 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.758 8.862 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.936 10.660 0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.171 10.852 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.079 10.168 -0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.944 8.402 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.106 7.920 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.906 6.957 1.167 1.00 0.00 H new ATOM 211 N GLU A 13 -2.923 4.927 0.852 1.00 0.00 N ATOM 212 CA GLU A 13 -1.589 4.320 0.631 1.00 0.00 C ATOM 213 C GLU A 13 -0.540 5.275 1.186 1.00 0.00 C ATOM 214 O GLU A 13 0.613 5.262 0.805 1.00 0.00 O ATOM 215 CB GLU A 13 -1.375 4.086 -0.859 1.00 0.00 C ATOM 216 CG GLU A 13 0.078 3.666 -1.132 1.00 0.00 C ATOM 217 CD GLU A 13 0.123 2.707 -2.324 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.423 3.053 -3.359 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.704 1.644 -2.182 1.00 0.00 O ATOM 0 H GLU A 13 -3.597 4.333 1.336 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.512 3.358 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.057 3.313 -1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.608 4.995 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.688 4.545 -1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.499 3.185 -0.250 1.00 0.00 H new ATOM 226 N GLU A 14 -0.951 6.108 2.097 1.00 0.00 N ATOM 227 CA GLU A 14 -0.006 7.083 2.706 1.00 0.00 C ATOM 228 C GLU A 14 1.294 6.369 3.088 1.00 0.00 C ATOM 229 O GLU A 14 2.339 6.977 3.199 1.00 0.00 O ATOM 230 CB GLU A 14 -0.651 7.700 3.952 1.00 0.00 C ATOM 231 CG GLU A 14 -0.721 9.222 3.804 1.00 0.00 C ATOM 232 CD GLU A 14 0.696 9.798 3.755 1.00 0.00 C ATOM 233 OE1 GLU A 14 1.312 9.893 4.804 1.00 0.00 O ATOM 234 OE2 GLU A 14 1.141 10.133 2.669 1.00 0.00 O ATOM 0 H GLU A 14 -1.907 6.156 2.449 1.00 0.00 H new ATOM 0 HA GLU A 14 0.221 7.872 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.652 7.293 4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.073 7.438 4.838 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.263 9.485 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.271 9.654 4.640 1.00 0.00 H new ATOM 241 N ASP A 15 1.235 5.080 3.292 1.00 0.00 N ATOM 242 CA ASP A 15 2.467 4.329 3.667 1.00 0.00 C ATOM 243 C ASP A 15 3.434 4.312 2.482 1.00 0.00 C ATOM 244 O ASP A 15 3.925 3.273 2.084 1.00 0.00 O ATOM 245 CB ASP A 15 2.094 2.894 4.043 1.00 0.00 C ATOM 246 CG ASP A 15 3.333 2.165 4.566 1.00 0.00 C ATOM 247 OD1 ASP A 15 3.576 2.231 5.759 1.00 0.00 O ATOM 248 OD2 ASP A 15 4.019 1.553 3.763 1.00 0.00 O ATOM 0 H ASP A 15 0.389 4.516 3.215 1.00 0.00 H new ATOM 0 HA ASP A 15 2.945 4.815 4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.313 2.897 4.803 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.691 2.372 3.175 1.00 0.00 H new ATOM 253 N ASP A 16 3.712 5.453 1.914 1.00 0.00 N ATOM 254 CA ASP A 16 4.645 5.502 0.757 1.00 0.00 C ATOM 255 C ASP A 16 6.064 5.200 1.235 1.00 0.00 C ATOM 256 O ASP A 16 7.025 5.777 0.766 1.00 0.00 O ATOM 257 CB ASP A 16 4.594 6.895 0.120 1.00 0.00 C ATOM 258 CG ASP A 16 4.990 6.804 -1.355 1.00 0.00 C ATOM 259 OD1 ASP A 16 4.383 6.017 -2.064 1.00 0.00 O ATOM 260 OD2 ASP A 16 5.892 7.524 -1.752 1.00 0.00 O ATOM 0 H ASP A 16 3.332 6.354 2.203 1.00 0.00 H new ATOM 0 HA ASP A 16 4.351 4.758 0.016 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.591 7.311 0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.268 7.571 0.646 1.00 0.00 H new ATOM 265 N GLU A 17 6.202 4.293 2.159 1.00 0.00 N ATOM 266 CA GLU A 17 7.557 3.944 2.663 1.00 0.00 C ATOM 267 C GLU A 17 8.401 3.432 1.497 1.00 0.00 C ATOM 268 O GLU A 17 9.556 3.781 1.351 1.00 0.00 O ATOM 269 CB GLU A 17 7.441 2.855 3.731 1.00 0.00 C ATOM 270 CG GLU A 17 8.765 2.743 4.490 1.00 0.00 C ATOM 271 CD GLU A 17 8.945 3.970 5.386 1.00 0.00 C ATOM 272 OE1 GLU A 17 7.972 4.383 5.994 1.00 0.00 O ATOM 273 OE2 GLU A 17 10.054 4.475 5.448 1.00 0.00 O ATOM 0 H GLU A 17 5.433 3.777 2.588 1.00 0.00 H new ATOM 0 HA GLU A 17 8.028 4.824 3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.632 3.093 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.193 1.900 3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.775 1.835 5.093 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.594 2.668 3.787 1.00 0.00 H new ATOM 280 N GLU A 18 7.829 2.608 0.662 1.00 0.00 N ATOM 281 CA GLU A 18 8.583 2.072 -0.496 1.00 0.00 C ATOM 282 C GLU A 18 8.565 3.103 -1.629 1.00 0.00 C ATOM 283 O GLU A 18 9.465 3.160 -2.443 1.00 0.00 O ATOM 284 CB GLU A 18 7.923 0.771 -0.966 1.00 0.00 C ATOM 285 CG GLU A 18 8.637 -0.430 -0.340 1.00 0.00 C ATOM 286 CD GLU A 18 7.957 -1.723 -0.793 1.00 0.00 C ATOM 287 OE1 GLU A 18 7.063 -1.641 -1.620 1.00 0.00 O ATOM 288 OE2 GLU A 18 8.341 -2.774 -0.306 1.00 0.00 O ATOM 0 H GLU A 18 6.865 2.284 0.737 1.00 0.00 H new ATOM 0 HA GLU A 18 9.615 1.870 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.870 0.765 -0.686 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.964 0.704 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.686 -0.436 -0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.612 -0.355 0.747 1.00 0.00 H new ATOM 295 N GLY A 19 7.545 3.919 -1.688 1.00 0.00 N ATOM 296 CA GLY A 19 7.475 4.942 -2.769 1.00 0.00 C ATOM 297 C GLY A 19 8.372 6.129 -2.410 1.00 0.00 C ATOM 298 O GLY A 19 9.273 6.483 -3.144 1.00 0.00 O ATOM 0 H GLY A 19 6.761 3.920 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.792 4.507 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.446 5.277 -2.901 1.00 0.00 H new ATOM 302 N GLU A 20 8.131 6.746 -1.285 1.00 0.00 N ATOM 303 CA GLU A 20 8.970 7.910 -0.880 1.00 0.00 C ATOM 304 C GLU A 20 9.098 8.881 -2.055 1.00 0.00 C ATOM 305 O GLU A 20 8.324 8.756 -2.990 1.00 0.00 O ATOM 306 CB GLU A 20 10.360 7.419 -0.470 1.00 0.00 C ATOM 307 CG GLU A 20 10.282 6.759 0.909 1.00 0.00 C ATOM 308 CD GLU A 20 10.136 7.837 1.983 1.00 0.00 C ATOM 309 OE1 GLU A 20 10.989 8.708 2.041 1.00 0.00 O ATOM 310 OE2 GLU A 20 9.174 7.774 2.731 1.00 0.00 O ATOM 311 OXT GLU A 20 9.969 9.734 -2.001 1.00 0.00 O ATOM 0 H GLU A 20 7.391 6.495 -0.630 1.00 0.00 H new ATOM 0 HA GLU A 20 8.502 8.419 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.737 6.708 -1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.060 8.254 -0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.435 6.074 0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.179 6.167 1.092 1.00 0.00 H new TER 318 GLU A 20