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+ 162:sc= -0.188 (180deg=-0.817) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.211 (180deg=-1.07) USER MOD Single : A 8 ASN : amide:sc= -2.06! C(o=-2.1!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.190 -12.745 1.983 1.00 0.00 N ATOM 2 CA LYS A 1 -5.775 -12.663 1.522 1.00 0.00 C ATOM 3 C LYS A 1 -5.475 -11.241 1.047 1.00 0.00 C ATOM 4 O LYS A 1 -6.256 -10.333 1.255 1.00 0.00 O ATOM 5 CB LYS A 1 -5.557 -13.644 0.367 1.00 0.00 C ATOM 6 CG LYS A 1 -6.775 -13.623 -0.559 1.00 0.00 C ATOM 7 CD LYS A 1 -6.500 -14.495 -1.785 1.00 0.00 C ATOM 8 CE LYS A 1 -7.807 -14.742 -2.541 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.558 -15.681 -3.671 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.487 -13.741 2.015 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.270 -12.329 2.933 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.801 -12.223 1.323 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.109 -12.918 2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.660 -13.373 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.400 -14.650 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.654 -13.989 -0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.992 -12.601 -0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.777 -14.005 -2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.060 -15.444 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.556 -15.158 -1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.205 -13.800 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.446 -15.849 -4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.857 -15.267 -4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.197 -16.583 -3.300 1.00 0.00 H new ATOM 25 N VAL A 2 -4.343 -11.049 0.414 1.00 0.00 N ATOM 26 CA VAL A 2 -3.953 -9.694 -0.092 1.00 0.00 C ATOM 27 C VAL A 2 -4.682 -8.595 0.694 1.00 0.00 C ATOM 28 O VAL A 2 -5.250 -7.683 0.129 1.00 0.00 O ATOM 29 CB VAL A 2 -4.290 -9.590 -1.588 1.00 0.00 C ATOM 30 CG1 VAL A 2 -5.802 -9.402 -1.792 1.00 0.00 C ATOM 31 CG2 VAL A 2 -3.538 -8.401 -2.196 1.00 0.00 C ATOM 0 H VAL A 2 -3.662 -11.785 0.224 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.880 -9.558 0.047 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.986 -10.513 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.019 -9.331 -2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.335 -10.254 -1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.126 -8.488 -1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.775 -8.325 -3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.838 -7.483 -1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.465 -8.548 -2.074 1.00 0.00 H new ATOM 41 N GLY A 3 -4.662 -8.679 1.996 1.00 0.00 N ATOM 42 CA GLY A 3 -5.350 -7.642 2.820 1.00 0.00 C ATOM 43 C GLY A 3 -4.403 -6.464 3.057 1.00 0.00 C ATOM 44 O GLY A 3 -4.816 -5.324 3.106 1.00 0.00 O ATOM 0 H GLY A 3 -4.200 -9.419 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.252 -7.300 2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.662 -8.068 3.773 1.00 0.00 H new ATOM 48 N PHE A 4 -3.133 -6.732 3.204 1.00 0.00 N ATOM 49 CA PHE A 4 -2.159 -5.629 3.440 1.00 0.00 C ATOM 50 C PHE A 4 -2.427 -4.488 2.455 1.00 0.00 C ATOM 51 O PHE A 4 -2.495 -3.335 2.830 1.00 0.00 O ATOM 52 CB PHE A 4 -0.735 -6.154 3.236 1.00 0.00 C ATOM 53 CG PHE A 4 -0.592 -7.497 3.908 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.014 -8.658 3.249 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.037 -7.583 5.191 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.881 -9.904 3.873 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.097 -8.829 5.815 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.326 -9.990 5.156 1.00 0.00 C ATOM 0 H PHE A 4 -2.729 -7.668 3.171 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.269 -5.261 4.460 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.518 -6.243 2.172 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.014 -5.450 3.650 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.442 -8.592 2.260 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.288 -6.687 5.699 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.207 -10.800 3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.526 -8.895 6.804 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.224 -10.952 5.637 1.00 0.00 H new ATOM 68 N PHE A 5 -2.581 -4.802 1.198 1.00 0.00 N ATOM 69 CA PHE A 5 -2.844 -3.739 0.187 1.00 0.00 C ATOM 70 C PHE A 5 -3.923 -2.789 0.710 1.00 0.00 C ATOM 71 O PHE A 5 -3.792 -1.584 0.640 1.00 0.00 O ATOM 72 CB PHE A 5 -3.320 -4.383 -1.116 1.00 0.00 C ATOM 73 CG PHE A 5 -2.136 -4.958 -1.860 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.550 -6.152 -1.425 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.625 -4.294 -2.982 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.453 -6.685 -2.112 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.528 -4.828 -3.669 1.00 0.00 C ATOM 78 CZ PHE A 5 0.058 -6.023 -3.235 1.00 0.00 C ATOM 0 H PHE A 5 -2.536 -5.751 0.827 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.927 -3.179 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.044 -5.169 -0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.827 -3.643 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.944 -6.663 -0.559 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.076 -3.372 -3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.001 -7.606 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.133 -4.317 -4.535 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.904 -6.434 -3.766 1.00 0.00 H new ATOM 88 N LYS A 6 -4.990 -3.325 1.235 1.00 0.00 N ATOM 89 CA LYS A 6 -6.078 -2.456 1.763 1.00 0.00 C ATOM 90 C LYS A 6 -5.539 -1.618 2.922 1.00 0.00 C ATOM 91 O LYS A 6 -5.753 -0.424 2.987 1.00 0.00 O ATOM 92 CB LYS A 6 -7.234 -3.329 2.259 1.00 0.00 C ATOM 93 CG LYS A 6 -8.424 -2.440 2.626 1.00 0.00 C ATOM 94 CD LYS A 6 -9.595 -3.314 3.076 1.00 0.00 C ATOM 95 CE LYS A 6 -10.849 -2.452 3.228 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.175 -1.816 1.919 1.00 0.00 N ATOM 0 H LYS A 6 -5.155 -4.328 1.321 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.435 -1.797 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.523 -4.041 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.919 -3.910 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.144 -1.750 3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.717 -1.834 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.772 -4.106 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.357 -3.799 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.685 -3.064 3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.687 -1.686 3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.194 -1.612 1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.640 -0.930 1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.919 -2.463 1.146 1.00 0.00 H new ATOM 110 N ARG A 7 -4.833 -2.230 3.834 1.00 0.00 N ATOM 111 CA ARG A 7 -4.279 -1.459 4.981 1.00 0.00 C ATOM 112 C ARG A 7 -3.581 -0.210 4.446 1.00 0.00 C ATOM 113 O ARG A 7 -3.556 0.825 5.080 1.00 0.00 O ATOM 114 CB ARG A 7 -3.271 -2.324 5.744 1.00 0.00 C ATOM 115 CG ARG A 7 -3.967 -3.583 6.279 1.00 0.00 C ATOM 116 CD ARG A 7 -4.604 -3.290 7.641 1.00 0.00 C ATOM 117 NE ARG A 7 -5.758 -4.218 7.868 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.746 -4.302 7.018 1.00 0.00 C ATOM 119 NH1 ARG A 7 -6.810 -3.488 5.999 1.00 0.00 N ATOM 120 NH2 ARG A 7 -7.691 -5.183 7.205 1.00 0.00 N ATOM 0 H ARG A 7 -4.617 -3.227 3.834 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.085 -1.172 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.447 -2.604 5.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.842 -1.756 6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.730 -3.914 5.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.246 -4.395 6.372 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.865 -3.412 8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.944 -2.255 7.679 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.772 -4.798 8.707 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.086 -2.782 5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.584 -3.558 5.338 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.657 -5.804 8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.464 -5.250 6.543 1.00 0.00 H new ATOM 134 N ASN A 8 -3.019 -0.307 3.277 1.00 0.00 N ATOM 135 CA ASN A 8 -2.325 0.854 2.676 1.00 0.00 C ATOM 136 C ASN A 8 -3.357 1.901 2.259 1.00 0.00 C ATOM 137 O ASN A 8 -3.381 3.006 2.761 1.00 0.00 O ATOM 138 CB ASN A 8 -1.549 0.383 1.449 1.00 0.00 C ATOM 139 CG ASN A 8 -0.797 -0.906 1.786 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.862 -1.389 2.899 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.081 -1.489 0.863 1.00 0.00 N ATOM 0 H ASN A 8 -3.013 -1.153 2.708 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.639 1.294 3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.232 0.211 0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.847 1.154 1.131 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.423 -2.349 1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.026 -1.084 -0.072 1.00 0.00 H new ATOM 148 N ARG A 9 -4.210 1.550 1.343 1.00 0.00 N ATOM 149 CA ARG A 9 -5.251 2.504 0.878 1.00 0.00 C ATOM 150 C ARG A 9 -6.019 3.043 2.084 1.00 0.00 C ATOM 151 O ARG A 9 -6.826 3.944 1.970 1.00 0.00 O ATOM 152 CB ARG A 9 -6.209 1.775 -0.061 1.00 0.00 C ATOM 153 CG ARG A 9 -7.010 2.794 -0.888 1.00 0.00 C ATOM 154 CD ARG A 9 -6.240 3.177 -2.164 1.00 0.00 C ATOM 155 NE ARG A 9 -7.017 2.770 -3.379 1.00 0.00 N ATOM 156 CZ ARG A 9 -7.552 1.579 -3.484 1.00 0.00 C ATOM 157 NH1 ARG A 9 -7.377 0.689 -2.547 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.254 1.276 -4.541 1.00 0.00 N ATOM 0 H ARG A 9 -4.232 0.635 0.892 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.785 3.336 0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.650 1.115 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.889 1.147 0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.980 2.373 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.202 3.685 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.061 4.252 -2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.264 2.692 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.132 3.436 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.820 0.918 -1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.797 -0.236 -2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.384 1.965 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.672 0.350 -4.627 1.00 0.00 H new ATOM 172 N ALA A 10 -5.779 2.495 3.242 1.00 0.00 N ATOM 173 CA ALA A 10 -6.497 2.971 4.454 1.00 0.00 C ATOM 174 C ALA A 10 -6.352 4.486 4.563 1.00 0.00 C ATOM 175 O ALA A 10 -7.269 5.182 4.948 1.00 0.00 O ATOM 176 CB ALA A 10 -5.904 2.306 5.698 1.00 0.00 C ATOM 0 H ALA A 10 -5.115 1.737 3.401 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.553 2.711 4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.432 2.657 6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.009 1.224 5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.848 2.563 5.779 1.00 0.00 H new ATOM 182 N ALA A 11 -5.207 4.998 4.211 1.00 0.00 N ATOM 183 CA ALA A 11 -4.984 6.472 4.272 1.00 0.00 C ATOM 184 C ALA A 11 -4.572 6.944 2.881 1.00 0.00 C ATOM 185 O ALA A 11 -3.869 7.920 2.727 1.00 0.00 O ATOM 186 CB ALA A 11 -3.869 6.783 5.273 1.00 0.00 C ATOM 0 H ALA A 11 -4.409 4.456 3.881 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.893 6.981 4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.708 7.860 5.315 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.154 6.419 6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.949 6.291 4.957 1.00 0.00 H new ATOM 192 N LEU A 12 -4.997 6.225 1.877 1.00 0.00 N ATOM 193 CA LEU A 12 -4.642 6.563 0.474 1.00 0.00 C ATOM 194 C LEU A 12 -3.248 6.018 0.211 1.00 0.00 C ATOM 195 O LEU A 12 -2.421 6.653 -0.412 1.00 0.00 O ATOM 196 CB LEU A 12 -4.664 8.076 0.247 1.00 0.00 C ATOM 197 CG LEU A 12 -5.972 8.684 0.776 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.204 10.029 0.097 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.158 7.763 0.463 1.00 0.00 C ATOM 0 H LEU A 12 -5.588 5.400 1.976 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.369 6.122 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.813 8.537 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.561 8.291 -0.817 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.892 8.808 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.131 10.468 0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.372 10.697 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.275 9.885 -0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.076 8.209 0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.241 7.630 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.001 6.794 0.937 1.00 0.00 H new ATOM 211 N GLU A 13 -2.978 4.841 0.712 1.00 0.00 N ATOM 212 CA GLU A 13 -1.633 4.247 0.522 1.00 0.00 C ATOM 213 C GLU A 13 -0.598 5.252 1.009 1.00 0.00 C ATOM 214 O GLU A 13 0.543 5.258 0.592 1.00 0.00 O ATOM 215 CB GLU A 13 -1.419 3.925 -0.952 1.00 0.00 C ATOM 216 CG GLU A 13 0.005 3.395 -1.186 1.00 0.00 C ATOM 217 CD GLU A 13 0.867 4.482 -1.835 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.400 5.094 -2.781 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.980 4.683 -1.375 1.00 0.00 O ATOM 0 H GLU A 13 -3.635 4.270 1.244 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.538 3.321 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.148 3.183 -1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.584 4.819 -1.553 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.447 3.085 -0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.027 2.513 -1.826 1.00 0.00 H new ATOM 226 N GLU A 14 -1.007 6.109 1.899 1.00 0.00 N ATOM 227 CA GLU A 14 -0.073 7.133 2.438 1.00 0.00 C ATOM 228 C GLU A 14 1.173 6.442 3.003 1.00 0.00 C ATOM 229 O GLU A 14 2.278 6.927 2.870 1.00 0.00 O ATOM 230 CB GLU A 14 -0.776 7.928 3.544 1.00 0.00 C ATOM 231 CG GLU A 14 -0.883 9.402 3.140 1.00 0.00 C ATOM 232 CD GLU A 14 -1.497 10.203 4.290 1.00 0.00 C ATOM 233 OE1 GLU A 14 -1.775 9.607 5.318 1.00 0.00 O ATOM 234 OE2 GLU A 14 -1.679 11.397 4.123 1.00 0.00 O ATOM 0 H GLU A 14 -1.953 6.145 2.278 1.00 0.00 H new ATOM 0 HA GLU A 14 0.227 7.813 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.770 7.518 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.221 7.837 4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.104 9.795 2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.497 9.501 2.245 1.00 0.00 H new ATOM 241 N ASP A 15 1.000 5.313 3.634 1.00 0.00 N ATOM 242 CA ASP A 15 2.172 4.592 4.207 1.00 0.00 C ATOM 243 C ASP A 15 3.066 4.086 3.074 1.00 0.00 C ATOM 244 O ASP A 15 3.291 2.900 2.932 1.00 0.00 O ATOM 245 CB ASP A 15 1.683 3.405 5.040 1.00 0.00 C ATOM 246 CG ASP A 15 2.830 2.879 5.903 1.00 0.00 C ATOM 247 OD1 ASP A 15 3.253 3.597 6.793 1.00 0.00 O ATOM 248 OD2 ASP A 15 3.265 1.765 5.659 1.00 0.00 O ATOM 0 H ASP A 15 0.098 4.859 3.778 1.00 0.00 H new ATOM 0 HA ASP A 15 2.741 5.272 4.841 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.849 3.710 5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.315 2.615 4.385 1.00 0.00 H new ATOM 253 N ASP A 16 3.577 4.974 2.267 1.00 0.00 N ATOM 254 CA ASP A 16 4.454 4.547 1.150 1.00 0.00 C ATOM 255 C ASP A 16 5.790 4.061 1.711 1.00 0.00 C ATOM 256 O ASP A 16 6.836 4.272 1.131 1.00 0.00 O ATOM 257 CB ASP A 16 4.678 5.733 0.208 1.00 0.00 C ATOM 258 CG ASP A 16 4.699 7.032 1.016 1.00 0.00 C ATOM 259 OD1 ASP A 16 5.681 7.265 1.701 1.00 0.00 O ATOM 260 OD2 ASP A 16 3.732 7.772 0.935 1.00 0.00 O ATOM 0 H ASP A 16 3.422 5.980 2.336 1.00 0.00 H new ATOM 0 HA ASP A 16 3.985 3.733 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.619 5.611 -0.329 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.886 5.771 -0.540 1.00 0.00 H new ATOM 265 N GLU A 17 5.762 3.407 2.837 1.00 0.00 N ATOM 266 CA GLU A 17 7.026 2.899 3.432 1.00 0.00 C ATOM 267 C GLU A 17 7.803 2.127 2.367 1.00 0.00 C ATOM 268 O GLU A 17 8.976 2.355 2.151 1.00 0.00 O ATOM 269 CB GLU A 17 6.702 1.970 4.607 1.00 0.00 C ATOM 270 CG GLU A 17 7.963 1.748 5.443 1.00 0.00 C ATOM 271 CD GLU A 17 8.299 3.028 6.210 1.00 0.00 C ATOM 272 OE1 GLU A 17 7.663 3.274 7.221 1.00 0.00 O ATOM 273 OE2 GLU A 17 9.188 3.740 5.774 1.00 0.00 O ATOM 0 H GLU A 17 4.917 3.202 3.371 1.00 0.00 H new ATOM 0 HA GLU A 17 7.627 3.735 3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.916 2.406 5.223 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.325 1.016 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.810 0.924 6.140 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.796 1.469 4.797 1.00 0.00 H new ATOM 280 N GLU A 18 7.153 1.217 1.696 1.00 0.00 N ATOM 281 CA GLU A 18 7.837 0.431 0.642 1.00 0.00 C ATOM 282 C GLU A 18 7.849 1.239 -0.659 1.00 0.00 C ATOM 283 O GLU A 18 8.710 1.067 -1.500 1.00 0.00 O ATOM 284 CB GLU A 18 7.089 -0.891 0.427 1.00 0.00 C ATOM 285 CG GLU A 18 5.622 -0.722 0.831 1.00 0.00 C ATOM 286 CD GLU A 18 4.820 -1.938 0.361 1.00 0.00 C ATOM 287 OE1 GLU A 18 4.688 -2.105 -0.840 1.00 0.00 O ATOM 288 OE2 GLU A 18 4.351 -2.678 1.211 1.00 0.00 O ATOM 0 H GLU A 18 6.170 0.985 1.837 1.00 0.00 H new ATOM 0 HA GLU A 18 8.862 0.217 0.945 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.156 -1.193 -0.618 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.551 -1.682 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.542 -0.616 1.913 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.215 0.188 0.390 1.00 0.00 H new ATOM 295 N GLY A 19 6.901 2.120 -0.831 1.00 0.00 N ATOM 296 CA GLY A 19 6.861 2.937 -2.078 1.00 0.00 C ATOM 297 C GLY A 19 7.924 4.032 -2.003 1.00 0.00 C ATOM 298 O GLY A 19 8.773 4.148 -2.864 1.00 0.00 O ATOM 0 H GLY A 19 6.154 2.309 -0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.037 2.303 -2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.874 3.382 -2.203 1.00 0.00 H new ATOM 302 N GLU A 20 7.887 4.840 -0.977 1.00 0.00 N ATOM 303 CA GLU A 20 8.897 5.927 -0.846 1.00 0.00 C ATOM 304 C GLU A 20 9.004 6.688 -2.170 1.00 0.00 C ATOM 305 O GLU A 20 10.103 6.774 -2.694 1.00 0.00 O ATOM 306 CB GLU A 20 10.257 5.320 -0.494 1.00 0.00 C ATOM 307 CG GLU A 20 10.071 4.236 0.571 1.00 0.00 C ATOM 308 CD GLU A 20 11.433 3.857 1.155 1.00 0.00 C ATOM 309 OE1 GLU A 20 12.431 4.327 0.636 1.00 0.00 O ATOM 310 OE2 GLU A 20 11.454 3.101 2.113 1.00 0.00 O ATOM 311 OXT GLU A 20 7.986 7.171 -2.636 1.00 0.00 O ATOM 0 H GLU A 20 7.200 4.793 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 20 8.591 6.614 -0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.719 4.894 -1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.929 6.095 -0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.412 4.596 1.361 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.594 3.359 0.133 1.00 0.00 H new TER 318 GLU A 20