USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 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= -0.0692 (180deg=-0.697) USER MOD Single : A 1 LYS NZ :NH3+ 161:sc= -1.58! (180deg=-2.3) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0299 (180deg=-0.324) USER MOD Single : A 8 ASN : amide:sc= -3.58! C(o=-3.6!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.757 -12.932 2.572 1.00 0.00 N ATOM 2 CA LYS A 1 -5.352 -12.791 2.097 1.00 0.00 C ATOM 3 C LYS A 1 -5.181 -11.441 1.398 1.00 0.00 C ATOM 4 O LYS A 1 -6.043 -10.588 1.466 1.00 0.00 O ATOM 5 CB LYS A 1 -5.029 -13.920 1.115 1.00 0.00 C ATOM 6 CG LYS A 1 -6.225 -14.148 0.189 1.00 0.00 C ATOM 7 CD LYS A 1 -5.793 -15.010 -1.001 1.00 0.00 C ATOM 8 CE LYS A 1 -5.177 -16.314 -0.491 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.977 -16.825 0.659 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.965 -13.936 2.749 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.882 -12.392 3.452 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.407 -12.567 1.847 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.674 -12.846 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.145 -13.666 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.798 -14.835 1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.032 -14.639 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.614 -13.192 -0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.651 -15.226 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.071 -14.469 -1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.155 -17.055 -1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.145 -16.145 -0.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.775 -17.835 0.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.724 -16.298 1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.990 -16.699 0.461 1.00 0.00 H new ATOM 25 N VAL A 2 -4.069 -11.251 0.730 1.00 0.00 N ATOM 26 CA VAL A 2 -3.803 -9.965 0.010 1.00 0.00 C ATOM 27 C VAL A 2 -4.636 -8.827 0.610 1.00 0.00 C ATOM 28 O VAL A 2 -5.284 -8.077 -0.093 1.00 0.00 O ATOM 29 CB VAL A 2 -4.133 -10.137 -1.481 1.00 0.00 C ATOM 30 CG1 VAL A 2 -5.655 -10.134 -1.701 1.00 0.00 C ATOM 31 CG2 VAL A 2 -3.496 -8.993 -2.276 1.00 0.00 C ATOM 0 H VAL A 2 -3.323 -11.943 0.652 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.749 -9.708 0.120 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.734 -11.092 -1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.869 -10.257 -2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.105 -10.955 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.071 -9.188 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.728 -9.112 -3.334 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.891 -8.040 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.415 -9.011 -2.137 1.00 0.00 H new ATOM 41 N GLY A 3 -4.619 -8.689 1.908 1.00 0.00 N ATOM 42 CA GLY A 3 -5.405 -7.599 2.557 1.00 0.00 C ATOM 43 C GLY A 3 -4.507 -6.380 2.771 1.00 0.00 C ATOM 44 O GLY A 3 -4.969 -5.257 2.822 1.00 0.00 O ATOM 0 H GLY A 3 -4.094 -9.285 2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.258 -7.331 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.803 -7.942 3.512 1.00 0.00 H new ATOM 48 N PHE A 4 -3.225 -6.592 2.896 1.00 0.00 N ATOM 49 CA PHE A 4 -2.296 -5.447 3.108 1.00 0.00 C ATOM 50 C PHE A 4 -2.628 -4.325 2.123 1.00 0.00 C ATOM 51 O PHE A 4 -2.660 -3.162 2.476 1.00 0.00 O ATOM 52 CB PHE A 4 -0.855 -5.913 2.885 1.00 0.00 C ATOM 53 CG PHE A 4 -0.665 -7.279 3.502 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.023 -8.426 2.788 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.130 -7.393 4.792 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.846 -9.692 3.361 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.047 -8.659 5.365 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.312 -9.808 4.648 1.00 0.00 C ATOM 0 H PHE A 4 -2.781 -7.510 2.860 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.406 -5.076 4.127 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.635 -5.951 1.818 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.159 -5.202 3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.436 -8.336 1.794 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.145 -6.506 5.344 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.122 -10.578 2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.460 -8.749 6.359 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.176 -10.784 5.090 1.00 0.00 H new ATOM 68 N PHE A 5 -2.873 -4.664 0.886 1.00 0.00 N ATOM 69 CA PHE A 5 -3.201 -3.618 -0.125 1.00 0.00 C ATOM 70 C PHE A 5 -4.247 -2.660 0.449 1.00 0.00 C ATOM 71 O PHE A 5 -4.124 -1.456 0.347 1.00 0.00 O ATOM 72 CB PHE A 5 -3.758 -4.287 -1.385 1.00 0.00 C ATOM 73 CG PHE A 5 -2.619 -4.845 -2.208 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.930 -5.982 -1.767 1.00 0.00 C ATOM 75 CD2 PHE A 5 -2.252 -4.227 -3.408 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.875 -6.501 -2.528 1.00 0.00 C ATOM 77 CE2 PHE A 5 -1.198 -4.745 -4.169 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.510 -5.882 -3.730 1.00 0.00 C ATOM 0 H PHE A 5 -2.860 -5.620 0.532 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.299 -3.060 -0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.447 -5.086 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.325 -3.565 -1.972 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.212 -6.459 -0.840 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.782 -3.350 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.344 -7.378 -2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.915 -4.267 -5.095 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.303 -6.282 -4.318 1.00 0.00 H new ATOM 88 N LYS A 6 -5.277 -3.187 1.052 1.00 0.00 N ATOM 89 CA LYS A 6 -6.333 -2.309 1.630 1.00 0.00 C ATOM 90 C LYS A 6 -5.768 -1.553 2.834 1.00 0.00 C ATOM 91 O LYS A 6 -5.906 -0.350 2.942 1.00 0.00 O ATOM 92 CB LYS A 6 -7.521 -3.164 2.076 1.00 0.00 C ATOM 93 CG LYS A 6 -8.690 -2.254 2.453 1.00 0.00 C ATOM 94 CD LYS A 6 -9.858 -3.105 2.959 1.00 0.00 C ATOM 95 CE LYS A 6 -11.090 -2.218 3.153 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.807 -1.198 4.202 1.00 0.00 N ATOM 0 H LYS A 6 -5.433 -4.188 1.169 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.663 -1.595 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.817 -3.841 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.238 -3.783 2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.381 -1.547 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.001 -1.667 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.078 -3.900 2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.591 -3.585 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.350 -1.728 2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.947 -2.826 3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.698 -0.754 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.354 -1.656 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.171 -0.471 3.817 1.00 0.00 H new ATOM 110 N ARG A 7 -5.135 -2.247 3.742 1.00 0.00 N ATOM 111 CA ARG A 7 -4.565 -1.562 4.937 1.00 0.00 C ATOM 112 C ARG A 7 -3.788 -0.326 4.490 1.00 0.00 C ATOM 113 O ARG A 7 -3.772 0.689 5.160 1.00 0.00 O ATOM 114 CB ARG A 7 -3.628 -2.519 5.676 1.00 0.00 C ATOM 115 CG ARG A 7 -4.402 -3.774 6.089 1.00 0.00 C ATOM 116 CD ARG A 7 -3.531 -4.634 7.006 1.00 0.00 C ATOM 117 NE ARG A 7 -4.315 -5.814 7.468 1.00 0.00 N ATOM 118 CZ ARG A 7 -3.702 -6.832 8.012 1.00 0.00 C ATOM 119 NH1 ARG A 7 -2.404 -6.814 8.150 1.00 0.00 N ATOM 120 NH2 ARG A 7 -4.388 -7.865 8.415 1.00 0.00 N ATOM 0 H ARG A 7 -4.989 -3.256 3.708 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.372 -1.261 5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.789 -2.791 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.211 -2.030 6.556 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.322 -3.494 6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.690 -4.343 5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.638 -4.962 6.475 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.196 -4.048 7.862 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.329 -5.827 7.360 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.869 -6.006 7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.925 -7.608 8.575 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.402 -7.878 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.911 -8.660 8.840 1.00 0.00 H new ATOM 134 N ASN A 8 -3.146 -0.405 3.363 1.00 0.00 N ATOM 135 CA ASN A 8 -2.372 0.751 2.857 1.00 0.00 C ATOM 136 C ASN A 8 -3.333 1.844 2.395 1.00 0.00 C ATOM 137 O ASN A 8 -3.297 2.963 2.866 1.00 0.00 O ATOM 138 CB ASN A 8 -1.514 0.293 1.679 1.00 0.00 C ATOM 139 CG ASN A 8 -0.596 -0.844 2.127 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.523 -1.157 3.298 1.00 0.00 O ATOM 141 ND2 ASN A 8 0.116 -1.480 1.237 1.00 0.00 N ATOM 0 H ASN A 8 -3.126 -1.231 2.766 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.734 1.145 3.648 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.151 -0.041 0.860 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.921 1.126 1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.733 -2.239 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.055 -1.218 0.253 1.00 0.00 H new ATOM 148 N ARG A 9 -4.192 1.520 1.476 1.00 0.00 N ATOM 149 CA ARG A 9 -5.167 2.519 0.970 1.00 0.00 C ATOM 150 C ARG A 9 -5.952 3.103 2.144 1.00 0.00 C ATOM 151 O ARG A 9 -6.695 4.053 1.997 1.00 0.00 O ATOM 152 CB ARG A 9 -6.126 1.835 -0.003 1.00 0.00 C ATOM 153 CG ARG A 9 -6.842 2.886 -0.861 1.00 0.00 C ATOM 154 CD ARG A 9 -6.012 3.186 -2.113 1.00 0.00 C ATOM 155 NE ARG A 9 -6.188 2.084 -3.100 1.00 0.00 N ATOM 156 CZ ARG A 9 -5.827 2.258 -4.344 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.311 3.396 -4.720 1.00 0.00 N ATOM 158 NH2 ARG A 9 -5.981 1.292 -5.208 1.00 0.00 N ATOM 0 H ARG A 9 -4.261 0.596 1.049 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.639 3.323 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.577 1.144 -0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.857 1.245 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.830 2.524 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.991 3.799 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.324 4.134 -2.551 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.959 3.288 -1.849 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.590 1.194 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.190 4.149 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.029 3.532 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.383 0.402 -4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.700 1.427 -6.179 1.00 0.00 H new ATOM 172 N ALA A 10 -5.794 2.542 3.311 1.00 0.00 N ATOM 173 CA ALA A 10 -6.531 3.069 4.492 1.00 0.00 C ATOM 174 C ALA A 10 -6.339 4.580 4.551 1.00 0.00 C ATOM 175 O ALA A 10 -7.258 5.327 4.823 1.00 0.00 O ATOM 176 CB ALA A 10 -5.988 2.427 5.770 1.00 0.00 C ATOM 0 H ALA A 10 -5.188 1.743 3.497 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.591 2.833 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.531 2.816 6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.117 1.346 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.928 2.661 5.873 1.00 0.00 H new ATOM 182 N ALA A 11 -5.150 5.028 4.272 1.00 0.00 N ATOM 183 CA ALA A 11 -4.863 6.490 4.275 1.00 0.00 C ATOM 184 C ALA A 11 -4.396 6.868 2.874 1.00 0.00 C ATOM 185 O ALA A 11 -3.572 7.738 2.691 1.00 0.00 O ATOM 186 CB ALA A 11 -3.761 6.795 5.291 1.00 0.00 C ATOM 0 H ALA A 11 -4.353 4.436 4.039 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.752 7.059 4.549 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.553 7.865 5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.087 6.488 6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.857 6.249 5.022 1.00 0.00 H new ATOM 192 N LEU A 12 -4.904 6.172 1.889 1.00 0.00 N ATOM 193 CA LEU A 12 -4.502 6.414 0.477 1.00 0.00 C ATOM 194 C LEU A 12 -3.075 5.916 0.324 1.00 0.00 C ATOM 195 O LEU A 12 -2.245 6.539 -0.310 1.00 0.00 O ATOM 196 CB LEU A 12 -4.588 7.907 0.122 1.00 0.00 C ATOM 197 CG LEU A 12 -6.047 8.296 -0.155 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.533 7.640 -1.457 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.928 7.837 1.011 1.00 0.00 C ATOM 0 H LEU A 12 -5.595 5.431 2.011 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.174 5.887 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.192 8.508 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.974 8.117 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.112 9.379 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.569 7.923 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.911 7.975 -2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.464 6.556 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.964 8.113 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.855 6.755 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.593 8.316 1.931 1.00 0.00 H new ATOM 211 N GLU A 13 -2.782 4.794 0.927 1.00 0.00 N ATOM 212 CA GLU A 13 -1.404 4.251 0.846 1.00 0.00 C ATOM 213 C GLU A 13 -0.436 5.359 1.242 1.00 0.00 C ATOM 214 O GLU A 13 0.715 5.378 0.858 1.00 0.00 O ATOM 215 CB GLU A 13 -1.126 3.777 -0.576 1.00 0.00 C ATOM 216 CG GLU A 13 0.352 3.392 -0.733 1.00 0.00 C ATOM 217 CD GLU A 13 0.482 2.225 -1.713 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.022 1.144 -1.382 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.036 2.432 -2.780 1.00 0.00 O ATOM 0 H GLU A 13 -3.440 4.234 1.470 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.283 3.401 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.758 2.921 -0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.380 4.565 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.924 4.247 -1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.770 3.114 0.235 1.00 0.00 H new ATOM 226 N GLU A 14 -0.915 6.287 2.018 1.00 0.00 N ATOM 227 CA GLU A 14 -0.051 7.414 2.457 1.00 0.00 C ATOM 228 C GLU A 14 1.197 6.867 3.154 1.00 0.00 C ATOM 229 O GLU A 14 2.238 6.706 2.549 1.00 0.00 O ATOM 230 CB GLU A 14 -0.837 8.300 3.426 1.00 0.00 C ATOM 231 CG GLU A 14 -1.461 9.476 2.670 1.00 0.00 C ATOM 232 CD GLU A 14 -0.378 10.506 2.342 1.00 0.00 C ATOM 233 OE1 GLU A 14 -0.153 11.380 3.162 1.00 0.00 O ATOM 234 OE2 GLU A 14 0.208 10.403 1.276 1.00 0.00 O ATOM 0 H GLU A 14 -1.872 6.314 2.369 1.00 0.00 H new ATOM 0 HA GLU A 14 0.254 8.000 1.590 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.617 7.716 3.915 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.177 8.670 4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.932 9.123 1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.244 9.936 3.274 1.00 0.00 H new ATOM 241 N ASP A 15 1.098 6.585 4.425 1.00 0.00 N ATOM 242 CA ASP A 15 2.275 6.053 5.173 1.00 0.00 C ATOM 243 C ASP A 15 2.160 4.535 5.306 1.00 0.00 C ATOM 244 O ASP A 15 1.542 4.028 6.221 1.00 0.00 O ATOM 245 CB ASP A 15 2.316 6.685 6.567 1.00 0.00 C ATOM 246 CG ASP A 15 3.669 6.391 7.221 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.627 6.193 6.493 1.00 0.00 O ATOM 248 OD2 ASP A 15 3.721 6.370 8.440 1.00 0.00 O ATOM 0 H ASP A 15 0.250 6.700 4.980 1.00 0.00 H new ATOM 0 HA ASP A 15 3.189 6.298 4.631 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.161 7.762 6.495 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.509 6.288 7.182 1.00 0.00 H new ATOM 253 N ASP A 16 2.757 3.805 4.404 1.00 0.00 N ATOM 254 CA ASP A 16 2.686 2.323 4.485 1.00 0.00 C ATOM 255 C ASP A 16 3.590 1.839 5.614 1.00 0.00 C ATOM 256 O ASP A 16 4.104 0.738 5.589 1.00 0.00 O ATOM 257 CB ASP A 16 3.143 1.713 3.157 1.00 0.00 C ATOM 258 CG ASP A 16 2.923 0.199 3.185 1.00 0.00 C ATOM 259 OD1 ASP A 16 3.827 -0.503 3.606 1.00 0.00 O ATOM 260 OD2 ASP A 16 1.856 -0.231 2.781 1.00 0.00 O ATOM 0 H ASP A 16 3.290 4.173 3.616 1.00 0.00 H new ATOM 0 HA ASP A 16 1.659 2.015 4.684 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.587 2.156 2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.197 1.934 2.987 1.00 0.00 H new ATOM 265 N GLU A 17 3.782 2.656 6.607 1.00 0.00 N ATOM 266 CA GLU A 17 4.646 2.253 7.749 1.00 0.00 C ATOM 267 C GLU A 17 4.136 0.929 8.315 1.00 0.00 C ATOM 268 O GLU A 17 4.883 -0.012 8.495 1.00 0.00 O ATOM 269 CB GLU A 17 4.596 3.330 8.835 1.00 0.00 C ATOM 270 CG GLU A 17 5.611 2.996 9.930 1.00 0.00 C ATOM 271 CD GLU A 17 5.682 4.151 10.930 1.00 0.00 C ATOM 272 OE1 GLU A 17 5.630 5.289 10.494 1.00 0.00 O ATOM 273 OE2 GLU A 17 5.788 3.878 12.114 1.00 0.00 O ATOM 0 H GLU A 17 3.377 3.589 6.678 1.00 0.00 H new ATOM 0 HA GLU A 17 5.675 2.136 7.409 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.817 4.307 8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.593 3.388 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.322 2.077 10.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.593 2.821 9.490 1.00 0.00 H new ATOM 280 N GLU A 18 2.864 0.848 8.597 1.00 0.00 N ATOM 281 CA GLU A 18 2.299 -0.409 9.146 1.00 0.00 C ATOM 282 C GLU A 18 2.078 -1.406 8.007 1.00 0.00 C ATOM 283 O GLU A 18 2.119 -2.604 8.200 1.00 0.00 O ATOM 284 CB GLU A 18 0.965 -0.113 9.833 1.00 0.00 C ATOM 285 CG GLU A 18 0.555 -1.311 10.693 1.00 0.00 C ATOM 286 CD GLU A 18 -0.720 -0.973 11.468 1.00 0.00 C ATOM 287 OE1 GLU A 18 -1.741 -0.777 10.831 1.00 0.00 O ATOM 288 OE2 GLU A 18 -0.651 -0.913 12.684 1.00 0.00 O ATOM 0 H GLU A 18 2.192 1.604 8.469 1.00 0.00 H new ATOM 0 HA GLU A 18 2.993 -0.833 9.872 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.053 0.779 10.453 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.197 0.092 9.087 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.389 -2.184 10.062 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.357 -1.566 11.386 1.00 0.00 H new ATOM 295 N GLY A 19 1.843 -0.920 6.817 1.00 0.00 N ATOM 296 CA GLY A 19 1.620 -1.843 5.669 1.00 0.00 C ATOM 297 C GLY A 19 2.923 -2.574 5.341 1.00 0.00 C ATOM 298 O GLY A 19 3.022 -3.277 4.356 1.00 0.00 O ATOM 0 H GLY A 19 1.796 0.074 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.839 -2.563 5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.276 -1.283 4.800 1.00 0.00 H new ATOM 302 N GLU A 20 3.926 -2.412 6.161 1.00 0.00 N ATOM 303 CA GLU A 20 5.223 -3.097 5.897 1.00 0.00 C ATOM 304 C GLU A 20 5.025 -4.612 5.976 1.00 0.00 C ATOM 305 O GLU A 20 4.281 -5.047 6.840 1.00 0.00 O ATOM 306 CB GLU A 20 6.252 -2.661 6.941 1.00 0.00 C ATOM 307 CG GLU A 20 6.715 -1.233 6.638 1.00 0.00 C ATOM 308 CD GLU A 20 7.635 -1.244 5.417 1.00 0.00 C ATOM 309 OE1 GLU A 20 8.751 -1.721 5.544 1.00 0.00 O ATOM 310 OE2 GLU A 20 7.209 -0.774 4.374 1.00 0.00 O ATOM 311 OXT GLU A 20 5.623 -5.310 5.173 1.00 0.00 O ATOM 0 H GLU A 20 3.903 -1.835 7.002 1.00 0.00 H new ATOM 0 HA GLU A 20 5.580 -2.829 4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.816 -2.709 7.939 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.104 -3.340 6.933 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.853 -0.592 6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.240 -0.819 7.499 1.00 0.00 H new TER 318 GLU A 20