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+ -161:sc=-0.00218 (180deg=-0.545) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.289 (180deg=-1.37!) USER MOD Single : A 8 ASN : amide:sc= 0.948 K(o=0.95,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.707 -12.543 3.074 1.00 0.85 N ATOM 2 CA LYS A 1 -5.603 -12.517 2.073 1.00 0.65 C ATOM 3 C LYS A 1 -5.524 -11.127 1.437 1.00 0.48 C ATOM 4 O LYS A 1 -6.388 -10.297 1.635 1.00 0.54 O ATOM 5 CB LYS A 1 -5.874 -13.559 0.986 1.00 0.93 C ATOM 6 CG LYS A 1 -6.294 -14.879 1.636 1.00 1.15 C ATOM 7 CD LYS A 1 -6.206 -16.007 0.606 1.00 1.65 C ATOM 8 CE LYS A 1 -6.922 -17.248 1.143 1.00 2.12 C ATOM 9 NZ LYS A 1 -6.567 -18.429 0.306 1.00 2.68 N ATOM 0 H1 LYS A 1 -6.568 -13.344 3.723 1.00 0.85 H new ATOM 0 H2 LYS A 1 -6.706 -11.655 3.615 1.00 0.85 H new ATOM 0 H3 LYS A 1 -7.618 -12.649 2.583 1.00 0.85 H new ATOM 0 HA LYS A 1 -4.659 -12.745 2.568 1.00 0.65 H new ATOM 0 HB2 LYS A 1 -6.658 -13.206 0.316 1.00 0.93 H new ATOM 0 HB3 LYS A 1 -4.980 -13.708 0.380 1.00 0.93 H new ATOM 0 HG2 LYS A 1 -5.649 -15.099 2.487 1.00 1.15 H new ATOM 0 HG3 LYS A 1 -7.312 -14.800 2.019 1.00 1.15 H new ATOM 0 HD2 LYS A 1 -6.659 -15.691 -0.334 1.00 1.65 H new ATOM 0 HD3 LYS A 1 -5.162 -16.240 0.395 1.00 1.65 H new ATOM 0 HE2 LYS A 1 -6.637 -17.425 2.180 1.00 2.12 H new ATOM 0 HE3 LYS A 1 -8.001 -17.092 1.131 1.00 2.12 H new ATOM 0 HZ1 LYS A 1 -7.054 -19.272 0.671 1.00 2.68 H new ATOM 0 HZ2 LYS A 1 -6.860 -18.259 -0.677 1.00 2.68 H new ATOM 0 HZ3 LYS A 1 -5.539 -18.581 0.339 1.00 2.68 H new ATOM 25 N VAL A 2 -4.491 -10.873 0.674 1.00 0.46 N ATOM 26 CA VAL A 2 -4.335 -9.540 0.012 1.00 0.51 C ATOM 27 C VAL A 2 -4.889 -8.436 0.918 1.00 0.44 C ATOM 28 O VAL A 2 -5.631 -7.575 0.488 1.00 0.63 O ATOM 29 CB VAL A 2 -5.073 -9.544 -1.336 1.00 0.76 C ATOM 30 CG1 VAL A 2 -6.553 -9.885 -1.129 1.00 0.86 C ATOM 31 CG2 VAL A 2 -4.950 -8.164 -2.001 1.00 0.91 C ATOM 0 H VAL A 2 -3.742 -11.537 0.479 1.00 0.46 H new ATOM 0 HA VAL A 2 -3.277 -9.347 -0.163 1.00 0.51 H new ATOM 0 HB VAL A 2 -4.622 -10.298 -1.981 1.00 0.76 H new ATOM 0 HG11 VAL A 2 -7.065 -9.885 -2.092 1.00 0.86 H new ATOM 0 HG12 VAL A 2 -6.639 -10.871 -0.673 1.00 0.86 H new ATOM 0 HG13 VAL A 2 -7.010 -9.142 -0.475 1.00 0.86 H new ATOM 0 HG21 VAL A 2 -5.475 -8.172 -2.956 1.00 0.91 H new ATOM 0 HG22 VAL A 2 -5.390 -7.407 -1.352 1.00 0.91 H new ATOM 0 HG23 VAL A 2 -3.898 -7.933 -2.167 1.00 0.91 H new ATOM 41 N GLY A 3 -4.529 -8.452 2.172 1.00 0.31 N ATOM 42 CA GLY A 3 -5.031 -7.406 3.108 1.00 0.39 C ATOM 43 C GLY A 3 -4.118 -6.181 3.046 1.00 0.34 C ATOM 44 O GLY A 3 -4.575 -5.055 3.013 1.00 0.35 O ATOM 0 H GLY A 3 -3.908 -9.145 2.590 1.00 0.31 H new ATOM 0 HA2 GLY A 3 -6.051 -7.126 2.843 1.00 0.39 H new ATOM 0 HA3 GLY A 3 -5.062 -7.798 4.125 1.00 0.39 H new ATOM 48 N PHE A 4 -2.829 -6.389 3.032 1.00 0.36 N ATOM 49 CA PHE A 4 -1.885 -5.237 2.975 1.00 0.46 C ATOM 50 C PHE A 4 -2.358 -4.237 1.917 1.00 0.41 C ATOM 51 O PHE A 4 -2.457 -3.052 2.170 1.00 0.44 O ATOM 52 CB PHE A 4 -0.486 -5.740 2.610 1.00 0.55 C ATOM 53 CG PHE A 4 -0.168 -6.977 3.416 1.00 0.56 C ATOM 54 CD1 PHE A 4 -0.629 -8.227 2.987 1.00 0.46 C ATOM 55 CD2 PHE A 4 0.586 -6.873 4.590 1.00 0.72 C ATOM 56 CE1 PHE A 4 -0.335 -9.374 3.734 1.00 0.52 C ATOM 57 CE2 PHE A 4 0.881 -8.020 5.336 1.00 0.76 C ATOM 58 CZ PHE A 4 0.421 -9.271 4.908 1.00 0.66 C ATOM 0 H PHE A 4 -2.389 -7.309 3.058 1.00 0.36 H new ATOM 0 HA PHE A 4 -1.854 -4.748 3.948 1.00 0.46 H new ATOM 0 HB2 PHE A 4 -0.435 -5.965 1.545 1.00 0.55 H new ATOM 0 HB3 PHE A 4 0.254 -4.964 2.808 1.00 0.55 H new ATOM 0 HD1 PHE A 4 -1.211 -8.307 2.081 1.00 0.46 H new ATOM 0 HD2 PHE A 4 0.940 -5.908 4.921 1.00 0.72 H new ATOM 0 HE1 PHE A 4 -0.692 -10.339 3.405 1.00 0.52 H new ATOM 0 HE2 PHE A 4 1.464 -7.940 6.242 1.00 0.76 H new ATOM 0 HZ PHE A 4 0.649 -10.156 5.483 1.00 0.66 H new ATOM 68 N PHE A 5 -2.650 -4.705 0.734 1.00 0.37 N ATOM 69 CA PHE A 5 -3.115 -3.786 -0.342 1.00 0.40 C ATOM 70 C PHE A 5 -4.170 -2.830 0.219 1.00 0.35 C ATOM 71 O PHE A 5 -4.136 -1.640 -0.024 1.00 0.38 O ATOM 72 CB PHE A 5 -3.726 -4.607 -1.481 1.00 0.43 C ATOM 73 CG PHE A 5 -2.623 -5.197 -2.328 1.00 0.51 C ATOM 74 CD1 PHE A 5 -1.868 -6.272 -1.844 1.00 1.27 C ATOM 75 CD2 PHE A 5 -2.354 -4.669 -3.597 1.00 1.32 C ATOM 76 CE1 PHE A 5 -0.845 -6.818 -2.628 1.00 1.32 C ATOM 77 CE2 PHE A 5 -1.331 -5.216 -4.381 1.00 1.36 C ATOM 78 CZ PHE A 5 -0.577 -6.291 -3.896 1.00 0.69 C ATOM 0 H PHE A 5 -2.586 -5.687 0.466 1.00 0.37 H new ATOM 0 HA PHE A 5 -2.269 -3.210 -0.718 1.00 0.40 H new ATOM 0 HB2 PHE A 5 -4.351 -5.402 -1.075 1.00 0.43 H new ATOM 0 HB3 PHE A 5 -4.370 -3.976 -2.093 1.00 0.43 H new ATOM 0 HD1 PHE A 5 -2.075 -6.680 -0.866 1.00 1.27 H new ATOM 0 HD2 PHE A 5 -2.936 -3.840 -3.971 1.00 1.32 H new ATOM 0 HE1 PHE A 5 -0.262 -7.647 -2.254 1.00 1.32 H new ATOM 0 HE2 PHE A 5 -1.124 -4.809 -5.360 1.00 1.36 H new ATOM 0 HZ PHE A 5 0.212 -6.714 -4.501 1.00 0.69 H new ATOM 88 N LYS A 6 -5.108 -3.344 0.964 1.00 0.28 N ATOM 89 CA LYS A 6 -6.167 -2.467 1.538 1.00 0.25 C ATOM 90 C LYS A 6 -5.596 -1.676 2.716 1.00 0.24 C ATOM 91 O LYS A 6 -5.749 -0.473 2.797 1.00 0.24 O ATOM 92 CB LYS A 6 -7.335 -3.328 2.022 1.00 0.28 C ATOM 93 CG LYS A 6 -8.492 -2.420 2.450 1.00 0.33 C ATOM 94 CD LYS A 6 -9.771 -3.248 2.615 1.00 0.81 C ATOM 95 CE LYS A 6 -9.704 -4.052 3.916 1.00 1.49 C ATOM 96 NZ LYS A 6 -9.444 -3.132 5.059 1.00 2.02 N ATOM 0 H LYS A 6 -5.188 -4.333 1.200 1.00 0.28 H new ATOM 0 HA LYS A 6 -6.517 -1.775 0.772 1.00 0.25 H new ATOM 0 HB2 LYS A 6 -7.660 -4.000 1.227 1.00 0.28 H new ATOM 0 HB3 LYS A 6 -7.019 -3.952 2.858 1.00 0.28 H new ATOM 0 HG2 LYS A 6 -8.247 -1.922 3.388 1.00 0.33 H new ATOM 0 HG3 LYS A 6 -8.647 -1.639 1.706 1.00 0.33 H new ATOM 0 HD2 LYS A 6 -10.641 -2.592 2.627 1.00 0.81 H new ATOM 0 HD3 LYS A 6 -9.891 -3.921 1.766 1.00 0.81 H new ATOM 0 HE2 LYS A 6 -10.640 -4.588 4.073 1.00 1.49 H new ATOM 0 HE3 LYS A 6 -8.915 -4.801 3.852 1.00 1.49 H new ATOM 0 HZ1 LYS A 6 -9.894 -3.509 5.918 1.00 2.02 H new ATOM 0 HZ2 LYS A 6 -8.419 -3.050 5.213 1.00 2.02 H new ATOM 0 HZ3 LYS A 6 -9.838 -2.193 4.846 1.00 2.02 H new ATOM 110 N ARG A 7 -4.938 -2.336 3.632 1.00 0.27 N ATOM 111 CA ARG A 7 -4.363 -1.610 4.799 1.00 0.30 C ATOM 112 C ARG A 7 -3.586 -0.394 4.297 1.00 0.27 C ATOM 113 O ARG A 7 -3.363 0.558 5.019 1.00 0.31 O ATOM 114 CB ARG A 7 -3.419 -2.536 5.571 1.00 0.37 C ATOM 115 CG ARG A 7 -4.156 -3.822 5.968 1.00 0.40 C ATOM 116 CD ARG A 7 -4.987 -3.576 7.230 1.00 1.08 C ATOM 117 NE ARG A 7 -5.604 -4.859 7.673 1.00 1.24 N ATOM 118 CZ ARG A 7 -6.105 -4.961 8.874 1.00 2.06 C ATOM 119 NH1 ARG A 7 -6.064 -3.942 9.687 1.00 2.85 N ATOM 120 NH2 ARG A 7 -6.647 -6.084 9.260 1.00 2.29 N ATOM 0 H ARG A 7 -4.775 -3.343 3.622 1.00 0.27 H new ATOM 0 HA ARG A 7 -5.167 -1.288 5.460 1.00 0.30 H new ATOM 0 HB2 ARG A 7 -2.552 -2.779 4.957 1.00 0.37 H new ATOM 0 HB3 ARG A 7 -3.048 -2.030 6.462 1.00 0.37 H new ATOM 0 HG2 ARG A 7 -4.803 -4.147 5.153 1.00 0.40 H new ATOM 0 HG3 ARG A 7 -3.438 -4.623 6.145 1.00 0.40 H new ATOM 0 HD2 ARG A 7 -4.356 -3.171 8.021 1.00 1.08 H new ATOM 0 HD3 ARG A 7 -5.762 -2.836 7.030 1.00 1.08 H new ATOM 0 HE ARG A 7 -5.635 -5.657 7.038 1.00 1.24 H new ATOM 0 HH11 ARG A 7 -5.640 -3.065 9.384 1.00 2.85 H new ATOM 0 HH12 ARG A 7 -6.456 -4.022 10.625 1.00 2.85 H new ATOM 0 HH21 ARG A 7 -6.679 -6.880 8.623 1.00 2.29 H new ATOM 0 HH22 ARG A 7 -7.039 -6.165 10.198 1.00 2.29 H new ATOM 134 N ASN A 8 -3.178 -0.420 3.061 1.00 0.26 N ATOM 135 CA ASN A 8 -2.421 0.721 2.495 1.00 0.26 C ATOM 136 C ASN A 8 -3.402 1.821 2.090 1.00 0.18 C ATOM 137 O ASN A 8 -3.375 2.918 2.611 1.00 0.17 O ATOM 138 CB ASN A 8 -1.644 0.242 1.267 1.00 0.32 C ATOM 139 CG ASN A 8 -0.319 -0.386 1.708 1.00 0.53 C ATOM 140 OD1 ASN A 8 0.625 0.313 2.018 1.00 1.46 O ATOM 141 ND2 ASN A 8 -0.209 -1.686 1.747 1.00 0.86 N ATOM 0 H ASN A 8 -3.340 -1.192 2.415 1.00 0.26 H new ATOM 0 HA ASN A 8 -1.724 1.114 3.236 1.00 0.26 H new ATOM 0 HB2 ASN A 8 -2.235 -0.486 0.711 1.00 0.32 H new ATOM 0 HB3 ASN A 8 -1.455 1.079 0.595 1.00 0.32 H new ATOM 0 HD21 ASN A 8 0.670 -2.115 2.038 1.00 0.86 H new ATOM 0 HD22 ASN A 8 -1.002 -2.273 1.487 1.00 0.86 H new ATOM 148 N ARG A 9 -4.267 1.529 1.165 1.00 0.21 N ATOM 149 CA ARG A 9 -5.256 2.541 0.716 1.00 0.19 C ATOM 150 C ARG A 9 -6.074 3.012 1.916 1.00 0.20 C ATOM 151 O ARG A 9 -6.833 3.957 1.834 1.00 0.24 O ATOM 152 CB ARG A 9 -6.181 1.911 -0.325 1.00 0.26 C ATOM 153 CG ARG A 9 -6.913 3.009 -1.109 1.00 0.29 C ATOM 154 CD ARG A 9 -6.067 3.439 -2.312 1.00 0.59 C ATOM 155 NE ARG A 9 -6.101 2.372 -3.350 1.00 1.36 N ATOM 156 CZ ARG A 9 -5.709 2.633 -4.568 1.00 1.80 C ATOM 157 NH1 ARG A 9 -5.290 3.831 -4.874 1.00 2.04 N ATOM 158 NH2 ARG A 9 -5.737 1.699 -5.477 1.00 2.54 N ATOM 0 H ARG A 9 -4.332 0.625 0.697 1.00 0.21 H new ATOM 0 HA ARG A 9 -4.741 3.394 0.274 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -5.603 1.289 -1.008 1.00 0.26 H new ATOM 0 HB3 ARG A 9 -6.904 1.259 0.166 1.00 0.26 H new ATOM 0 HG2 ARG A 9 -7.882 2.643 -1.447 1.00 0.29 H new ATOM 0 HG3 ARG A 9 -7.104 3.865 -0.462 1.00 0.29 H new ATOM 0 HD2 ARG A 9 -6.449 4.373 -2.723 1.00 0.59 H new ATOM 0 HD3 ARG A 9 -5.039 3.625 -2.000 1.00 0.59 H new ATOM 0 HE ARG A 9 -6.431 1.437 -3.110 1.00 1.36 H new ATOM 0 HH11 ARG A 9 -5.269 4.561 -4.162 1.00 2.04 H new ATOM 0 HH12 ARG A 9 -4.983 4.037 -5.825 1.00 2.04 H new ATOM 0 HH21 ARG A 9 -6.065 0.764 -5.237 1.00 2.54 H new ATOM 0 HH22 ARG A 9 -5.431 1.904 -6.428 1.00 2.54 H new ATOM 172 N ALA A 10 -5.925 2.360 3.035 1.00 0.22 N ATOM 173 CA ALA A 10 -6.693 2.771 4.239 1.00 0.28 C ATOM 174 C ALA A 10 -6.493 4.266 4.467 1.00 0.24 C ATOM 175 O ALA A 10 -7.398 4.977 4.858 1.00 0.29 O ATOM 176 CB ALA A 10 -6.198 1.993 5.460 1.00 0.37 C ATOM 0 H ALA A 10 -5.305 1.561 3.166 1.00 0.22 H new ATOM 0 HA ALA A 10 -7.752 2.559 4.089 1.00 0.28 H new ATOM 0 HB1 ALA A 10 -6.764 2.298 6.340 1.00 0.37 H new ATOM 0 HB2 ALA A 10 -6.337 0.925 5.292 1.00 0.37 H new ATOM 0 HB3 ALA A 10 -5.140 2.201 5.619 1.00 0.37 H new ATOM 182 N ALA A 11 -5.312 4.748 4.204 1.00 0.21 N ATOM 183 CA ALA A 11 -5.025 6.199 4.374 1.00 0.28 C ATOM 184 C ALA A 11 -4.494 6.727 3.045 1.00 0.30 C ATOM 185 O ALA A 11 -3.655 7.601 2.999 1.00 0.51 O ATOM 186 CB ALA A 11 -3.976 6.392 5.470 1.00 0.33 C ATOM 0 H ALA A 11 -4.523 4.192 3.874 1.00 0.21 H new ATOM 0 HA ALA A 11 -5.928 6.738 4.662 1.00 0.28 H new ATOM 0 HB1 ALA A 11 -3.768 7.455 5.592 1.00 0.33 H new ATOM 0 HB2 ALA A 11 -4.352 5.986 6.409 1.00 0.33 H new ATOM 0 HB3 ALA A 11 -3.059 5.873 5.191 1.00 0.33 H new ATOM 192 N LEU A 12 -4.969 6.156 1.968 1.00 0.19 N ATOM 193 CA LEU A 12 -4.512 6.554 0.607 1.00 0.25 C ATOM 194 C LEU A 12 -3.101 6.022 0.422 1.00 0.21 C ATOM 195 O LEU A 12 -2.229 6.691 -0.097 1.00 0.33 O ATOM 196 CB LEU A 12 -4.533 8.083 0.434 1.00 0.38 C ATOM 197 CG LEU A 12 -5.964 8.559 0.153 1.00 1.27 C ATOM 198 CD1 LEU A 12 -6.419 8.086 -1.236 1.00 2.27 C ATOM 199 CD2 LEU A 12 -6.910 7.998 1.221 1.00 2.01 C ATOM 0 H LEU A 12 -5.670 5.415 1.978 1.00 0.19 H new ATOM 0 HA LEU A 12 -5.184 6.138 -0.144 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.151 8.564 1.334 1.00 0.38 H new ATOM 0 HB3 LEU A 12 -3.877 8.374 -0.386 1.00 0.38 H new ATOM 0 HG LEU A 12 -5.986 9.648 0.180 1.00 1.27 H new ATOM 0 HD11 LEU A 12 -7.436 8.431 -1.423 1.00 2.27 H new ATOM 0 HD12 LEU A 12 -5.752 8.494 -1.996 1.00 2.27 H new ATOM 0 HD13 LEU A 12 -6.392 6.997 -1.277 1.00 2.27 H new ATOM 0 HD21 LEU A 12 -7.927 8.337 1.021 1.00 2.01 H new ATOM 0 HD22 LEU A 12 -6.879 6.909 1.198 1.00 2.01 H new ATOM 0 HD23 LEU A 12 -6.598 8.349 2.204 1.00 2.01 H new ATOM 211 N GLU A 13 -2.869 4.814 0.863 1.00 0.16 N ATOM 212 CA GLU A 13 -1.512 4.229 0.736 1.00 0.25 C ATOM 213 C GLU A 13 -0.511 5.218 1.318 1.00 0.23 C ATOM 214 O GLU A 13 0.652 5.238 0.970 1.00 0.31 O ATOM 215 CB GLU A 13 -1.211 3.960 -0.733 1.00 0.39 C ATOM 216 CG GLU A 13 0.256 3.536 -0.910 1.00 0.58 C ATOM 217 CD GLU A 13 0.367 2.520 -2.049 1.00 1.26 C ATOM 218 OE1 GLU A 13 -0.261 1.478 -1.951 1.00 1.97 O ATOM 219 OE2 GLU A 13 1.078 2.800 -2.999 1.00 1.92 O ATOM 0 H GLU A 13 -3.563 4.211 1.305 1.00 0.16 H new ATOM 0 HA GLU A 13 -1.447 3.285 1.276 1.00 0.25 H new ATOM 0 HB2 GLU A 13 -1.870 3.177 -1.109 1.00 0.39 H new ATOM 0 HB3 GLU A 13 -1.411 4.855 -1.322 1.00 0.39 H new ATOM 0 HG2 GLU A 13 0.873 4.408 -1.127 1.00 0.58 H new ATOM 0 HG3 GLU A 13 0.633 3.101 0.016 1.00 0.58 H new ATOM 226 N GLU A 14 -0.972 6.044 2.213 1.00 0.37 N ATOM 227 CA GLU A 14 -0.069 7.050 2.841 1.00 0.59 C ATOM 228 C GLU A 14 1.255 6.380 3.226 1.00 0.68 C ATOM 229 O GLU A 14 2.284 7.020 3.312 1.00 0.82 O ATOM 230 CB GLU A 14 -0.742 7.625 4.090 1.00 0.92 C ATOM 231 CG GLU A 14 -0.894 9.143 3.951 1.00 1.15 C ATOM 232 CD GLU A 14 0.490 9.794 3.910 1.00 1.58 C ATOM 233 OE1 GLU A 14 1.461 9.088 4.127 1.00 2.04 O ATOM 234 OE2 GLU A 14 0.555 10.987 3.664 1.00 2.28 O ATOM 0 H GLU A 14 -1.938 6.067 2.539 1.00 0.37 H new ATOM 0 HA GLU A 14 0.130 7.856 2.134 1.00 0.59 H new ATOM 0 HB2 GLU A 14 -1.720 7.165 4.231 1.00 0.92 H new ATOM 0 HB3 GLU A 14 -0.149 7.390 4.974 1.00 0.92 H new ATOM 0 HG2 GLU A 14 -1.447 9.382 3.042 1.00 1.15 H new ATOM 0 HG3 GLU A 14 -1.469 9.539 4.788 1.00 1.15 H new ATOM 241 N ASP A 15 1.236 5.096 3.458 1.00 0.93 N ATOM 242 CA ASP A 15 2.491 4.387 3.836 1.00 1.17 C ATOM 243 C ASP A 15 3.446 4.368 2.642 1.00 1.40 C ATOM 244 O ASP A 15 3.928 3.329 2.238 1.00 2.04 O ATOM 245 CB ASP A 15 2.160 2.951 4.249 1.00 2.09 C ATOM 246 CG ASP A 15 3.442 2.238 4.686 1.00 2.44 C ATOM 247 OD1 ASP A 15 4.084 2.725 5.601 1.00 2.78 O ATOM 248 OD2 ASP A 15 3.757 1.217 4.097 1.00 2.80 O ATOM 0 H ASP A 15 0.405 4.507 3.402 1.00 0.93 H new ATOM 0 HA ASP A 15 2.964 4.905 4.670 1.00 1.17 H new ATOM 0 HB2 ASP A 15 1.436 2.953 5.064 1.00 2.09 H new ATOM 0 HB3 ASP A 15 1.701 2.418 3.416 1.00 2.09 H new ATOM 253 N ASP A 16 3.724 5.510 2.074 1.00 1.82 N ATOM 254 CA ASP A 16 4.645 5.557 0.912 1.00 2.82 C ATOM 255 C ASP A 16 6.066 5.240 1.377 1.00 3.10 C ATOM 256 O ASP A 16 7.029 5.818 0.912 1.00 3.92 O ATOM 257 CB ASP A 16 4.595 6.957 0.293 1.00 3.58 C ATOM 258 CG ASP A 16 4.373 7.997 1.392 1.00 3.96 C ATOM 259 OD1 ASP A 16 4.682 7.697 2.534 1.00 4.32 O ATOM 260 OD2 ASP A 16 3.900 9.075 1.074 1.00 4.35 O ATOM 0 H ASP A 16 3.350 6.412 2.368 1.00 1.82 H new ATOM 0 HA ASP A 16 4.344 4.821 0.167 1.00 2.82 H new ATOM 0 HB2 ASP A 16 5.525 7.165 -0.236 1.00 3.58 H new ATOM 0 HB3 ASP A 16 3.792 7.012 -0.441 1.00 3.58 H new ATOM 265 N GLU A 17 6.204 4.318 2.287 1.00 2.61 N ATOM 266 CA GLU A 17 7.562 3.955 2.777 1.00 3.02 C ATOM 267 C GLU A 17 8.473 3.717 1.573 1.00 3.84 C ATOM 268 O GLU A 17 9.579 4.217 1.506 1.00 4.41 O ATOM 269 CB GLU A 17 7.478 2.680 3.620 1.00 2.86 C ATOM 270 CG GLU A 17 8.819 2.433 4.318 1.00 3.33 C ATOM 271 CD GLU A 17 9.830 1.888 3.308 1.00 4.16 C ATOM 272 OE1 GLU A 17 9.447 1.051 2.508 1.00 4.62 O ATOM 273 OE2 GLU A 17 10.971 2.317 3.351 1.00 4.73 O ATOM 0 H GLU A 17 5.435 3.800 2.713 1.00 2.61 H new ATOM 0 HA GLU A 17 7.964 4.762 3.390 1.00 3.02 H new ATOM 0 HB2 GLU A 17 6.684 2.774 4.360 1.00 2.86 H new ATOM 0 HB3 GLU A 17 7.225 1.830 2.987 1.00 2.86 H new ATOM 0 HG2 GLU A 17 9.190 3.360 4.754 1.00 3.33 H new ATOM 0 HG3 GLU A 17 8.690 1.725 5.137 1.00 3.33 H new ATOM 280 N GLU A 18 8.012 2.958 0.616 1.00 4.16 N ATOM 281 CA GLU A 18 8.839 2.688 -0.588 1.00 5.20 C ATOM 282 C GLU A 18 8.679 3.842 -1.579 1.00 5.76 C ATOM 283 O GLU A 18 9.550 4.109 -2.381 1.00 6.62 O ATOM 284 CB GLU A 18 8.378 1.383 -1.243 1.00 5.69 C ATOM 285 CG GLU A 18 9.430 0.918 -2.251 1.00 6.28 C ATOM 286 CD GLU A 18 8.967 -0.383 -2.908 1.00 6.79 C ATOM 287 OE1 GLU A 18 7.921 -0.368 -3.535 1.00 6.89 O ATOM 288 OE2 GLU A 18 9.668 -1.373 -2.772 1.00 7.31 O ATOM 0 H GLU A 18 7.094 2.513 0.619 1.00 4.16 H new ATOM 0 HA GLU A 18 9.886 2.597 -0.300 1.00 5.20 H new ATOM 0 HB2 GLU A 18 8.224 0.617 -0.483 1.00 5.69 H new ATOM 0 HB3 GLU A 18 7.421 1.533 -1.743 1.00 5.69 H new ATOM 0 HG2 GLU A 18 9.587 1.685 -3.009 1.00 6.28 H new ATOM 0 HG3 GLU A 18 10.386 0.765 -1.750 1.00 6.28 H new ATOM 295 N GLY A 19 7.570 4.531 -1.527 1.00 5.36 N ATOM 296 CA GLY A 19 7.356 5.668 -2.467 1.00 6.07 C ATOM 297 C GLY A 19 8.263 6.835 -2.070 1.00 6.46 C ATOM 298 O GLY A 19 8.342 7.834 -2.757 1.00 7.18 O ATOM 0 H GLY A 19 6.805 4.356 -0.875 1.00 5.36 H new ATOM 0 HA2 GLY A 19 7.573 5.355 -3.488 1.00 6.07 H new ATOM 0 HA3 GLY A 19 6.312 5.981 -2.445 1.00 6.07 H new ATOM 302 N GLU A 20 8.948 6.716 -0.965 1.00 6.16 N ATOM 303 CA GLU A 20 9.849 7.819 -0.526 1.00 6.76 C ATOM 304 C GLU A 20 10.748 8.238 -1.691 1.00 7.74 C ATOM 305 O GLU A 20 10.959 7.423 -2.574 1.00 8.37 O ATOM 306 CB GLU A 20 10.717 7.334 0.638 1.00 6.52 C ATOM 307 CG GLU A 20 9.867 7.256 1.910 1.00 5.59 C ATOM 308 CD GLU A 20 10.758 6.881 3.096 1.00 5.63 C ATOM 309 OE1 GLU A 20 10.974 5.697 3.298 1.00 5.75 O ATOM 310 OE2 GLU A 20 11.209 7.783 3.782 1.00 5.89 O ATOM 311 OXT GLU A 20 11.210 9.367 -1.680 1.00 8.00 O ATOM 0 H GLU A 20 8.923 5.904 -0.348 1.00 6.16 H new ATOM 0 HA GLU A 20 9.250 8.671 -0.204 1.00 6.76 H new ATOM 0 HB2 GLU A 20 11.138 6.355 0.409 1.00 6.52 H new ATOM 0 HB3 GLU A 20 11.555 8.014 0.789 1.00 6.52 H new ATOM 0 HG2 GLU A 20 9.381 8.214 2.095 1.00 5.59 H new ATOM 0 HG3 GLU A 20 9.076 6.516 1.787 1.00 5.59 H new TER 318 GLU A 20