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+ -155:sc= -0.0794 (180deg=-0.882) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= -2.66! (180deg=-5.41!) USER MOD Single : A 8 ASN : amide:sc= -1.03! C(o=-1!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.749 -13.112 3.009 1.00 0.00 N ATOM 2 CA LYS A 1 -4.656 -12.818 2.042 1.00 0.00 C ATOM 3 C LYS A 1 -5.028 -11.588 1.210 1.00 0.00 C ATOM 4 O LYS A 1 -6.006 -10.923 1.483 1.00 0.00 O ATOM 5 CB LYS A 1 -4.456 -14.019 1.115 1.00 0.00 C ATOM 6 CG LYS A 1 -4.446 -15.306 1.942 1.00 0.00 C ATOM 7 CD LYS A 1 -4.125 -16.495 1.034 1.00 0.00 C ATOM 8 CE LYS A 1 -4.227 -17.793 1.837 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.652 -18.914 1.041 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.362 -13.631 3.823 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.172 -12.220 3.336 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.477 -13.691 2.544 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.732 -12.623 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.254 -14.057 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.518 -13.918 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.705 -15.233 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.415 -15.451 2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.817 -16.520 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.122 -16.389 0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.693 -17.692 2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.269 -18.002 2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.721 -19.797 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.180 -19.014 0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.653 -18.714 0.830 1.00 0.00 H new ATOM 25 N VAL A 2 -4.249 -11.289 0.198 1.00 0.00 N ATOM 26 CA VAL A 2 -4.530 -10.105 -0.677 1.00 0.00 C ATOM 27 C VAL A 2 -5.408 -9.086 0.060 1.00 0.00 C ATOM 28 O VAL A 2 -6.426 -8.650 -0.438 1.00 0.00 O ATOM 29 CB VAL A 2 -5.229 -10.574 -1.962 1.00 0.00 C ATOM 30 CG1 VAL A 2 -6.694 -10.944 -1.677 1.00 0.00 C ATOM 31 CG2 VAL A 2 -5.175 -9.452 -3.006 1.00 0.00 C ATOM 0 H VAL A 2 -3.419 -11.822 -0.063 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.587 -9.621 -0.933 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.716 -11.458 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.172 -11.274 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.730 -11.748 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.220 -10.073 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.670 -9.781 -3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.681 -8.568 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.135 -9.208 -3.224 1.00 0.00 H new ATOM 41 N GLY A 3 -5.018 -8.705 1.249 1.00 0.00 N ATOM 42 CA GLY A 3 -5.821 -7.715 2.025 1.00 0.00 C ATOM 43 C GLY A 3 -4.894 -6.639 2.595 1.00 0.00 C ATOM 44 O GLY A 3 -5.267 -5.491 2.725 1.00 0.00 O ATOM 0 H GLY A 3 -4.175 -9.038 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.574 -7.258 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -6.353 -8.216 2.833 1.00 0.00 H new ATOM 48 N PHE A 4 -3.687 -7.002 2.935 1.00 0.00 N ATOM 49 CA PHE A 4 -2.737 -6.000 3.496 1.00 0.00 C ATOM 50 C PHE A 4 -2.762 -4.735 2.634 1.00 0.00 C ATOM 51 O PHE A 4 -2.756 -3.629 3.138 1.00 0.00 O ATOM 52 CB PHE A 4 -1.324 -6.587 3.501 1.00 0.00 C ATOM 53 CG PHE A 4 -1.377 -8.027 3.952 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.649 -9.041 3.025 1.00 0.00 C ATOM 55 CD2 PHE A 4 -1.159 -8.348 5.297 1.00 0.00 C ATOM 56 CE1 PHE A 4 -1.699 -10.376 3.443 1.00 0.00 C ATOM 57 CE2 PHE A 4 -1.210 -9.684 5.715 1.00 0.00 C ATOM 58 CZ PHE A 4 -1.480 -10.698 4.788 1.00 0.00 C ATOM 0 H PHE A 4 -3.318 -7.949 2.848 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.031 -5.750 4.515 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.889 -6.523 2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.682 -6.010 4.166 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.820 -8.793 1.988 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.952 -7.566 6.012 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.907 -11.158 2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.041 -9.932 6.752 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.519 -11.728 5.110 1.00 0.00 H new ATOM 68 N PHE A 5 -2.791 -4.890 1.338 1.00 0.00 N ATOM 69 CA PHE A 5 -2.817 -3.699 0.444 1.00 0.00 C ATOM 70 C PHE A 5 -3.849 -2.694 0.955 1.00 0.00 C ATOM 71 O PHE A 5 -3.609 -1.503 0.995 1.00 0.00 O ATOM 72 CB PHE A 5 -3.192 -4.139 -0.975 1.00 0.00 C ATOM 73 CG PHE A 5 -1.971 -4.689 -1.677 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.122 -3.827 -2.383 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.688 -6.058 -1.618 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.009 -4.338 -3.032 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.557 -6.568 -2.267 1.00 0.00 C ATOM 78 CZ PHE A 5 0.291 -5.707 -2.975 1.00 0.00 C ATOM 0 H PHE A 5 -2.798 -5.791 0.860 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.833 -3.231 0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.974 -4.898 -0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.595 -3.294 -1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.339 -2.770 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.342 -6.721 -1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.664 -3.674 -3.577 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.339 -7.625 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.163 -6.100 -3.477 1.00 0.00 H new ATOM 88 N LYS A 6 -4.999 -3.166 1.346 1.00 0.00 N ATOM 89 CA LYS A 6 -6.051 -2.243 1.856 1.00 0.00 C ATOM 90 C LYS A 6 -5.495 -1.444 3.033 1.00 0.00 C ATOM 91 O LYS A 6 -5.720 -0.255 3.151 1.00 0.00 O ATOM 92 CB LYS A 6 -7.265 -3.053 2.315 1.00 0.00 C ATOM 93 CG LYS A 6 -8.308 -2.112 2.921 1.00 0.00 C ATOM 94 CD LYS A 6 -9.655 -2.833 3.019 1.00 0.00 C ATOM 95 CE LYS A 6 -9.526 -4.038 3.957 1.00 0.00 C ATOM 96 NZ LYS A 6 -8.901 -5.174 3.223 1.00 0.00 N ATOM 0 H LYS A 6 -5.257 -4.153 1.335 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.353 -1.560 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.694 -3.594 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.961 -3.798 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.986 -1.785 3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.407 -1.218 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.418 -2.150 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.976 -3.162 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.921 -3.774 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.508 -4.329 4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.454 -6.039 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.883 -4.962 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.929 -5.315 3.564 1.00 0.00 H new ATOM 110 N ARG A 7 -4.764 -2.083 3.905 1.00 0.00 N ATOM 111 CA ARG A 7 -4.191 -1.350 5.069 1.00 0.00 C ATOM 112 C ARG A 7 -3.500 -0.087 4.563 1.00 0.00 C ATOM 113 O ARG A 7 -3.513 0.944 5.206 1.00 0.00 O ATOM 114 CB ARG A 7 -3.174 -2.239 5.791 1.00 0.00 C ATOM 115 CG ARG A 7 -3.838 -3.555 6.215 1.00 0.00 C ATOM 116 CD ARG A 7 -4.662 -3.337 7.486 1.00 0.00 C ATOM 117 NE ARG A 7 -5.107 -4.655 8.021 1.00 0.00 N ATOM 118 CZ ARG A 7 -5.560 -4.746 9.240 1.00 0.00 C ATOM 119 NH1 ARG A 7 -5.624 -3.682 9.993 1.00 0.00 N ATOM 120 NH2 ARG A 7 -5.951 -5.900 9.708 1.00 0.00 N ATOM 0 H ARG A 7 -4.539 -3.077 3.862 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.986 -1.084 5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.327 -2.444 5.136 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.782 -1.721 6.666 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.479 -3.923 5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.078 -4.316 6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.067 -2.812 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.527 -2.710 7.269 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.057 -5.487 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.320 -2.780 9.628 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.978 -3.753 10.947 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.902 -6.732 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.305 -5.970 10.662 1.00 0.00 H new ATOM 134 N ASN A 8 -2.903 -0.165 3.412 1.00 0.00 N ATOM 135 CA ASN A 8 -2.213 1.012 2.840 1.00 0.00 C ATOM 136 C ASN A 8 -3.251 2.028 2.371 1.00 0.00 C ATOM 137 O ASN A 8 -3.331 3.133 2.871 1.00 0.00 O ATOM 138 CB ASN A 8 -1.369 0.556 1.650 1.00 0.00 C ATOM 139 CG ASN A 8 -0.611 -0.718 2.019 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.565 -1.100 3.172 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.007 -1.399 1.084 1.00 0.00 N ATOM 0 H ASN A 8 -2.865 -1.007 2.837 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.573 1.473 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.008 0.374 0.786 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.667 1.340 1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.502 -2.250 1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.044 -1.080 0.116 1.00 0.00 H new ATOM 148 N ARG A 9 -4.048 1.656 1.413 1.00 0.00 N ATOM 149 CA ARG A 9 -5.090 2.582 0.898 1.00 0.00 C ATOM 150 C ARG A 9 -5.912 3.126 2.066 1.00 0.00 C ATOM 151 O ARG A 9 -6.718 4.022 1.907 1.00 0.00 O ATOM 152 CB ARG A 9 -6.007 1.831 -0.063 1.00 0.00 C ATOM 153 CG ARG A 9 -7.060 2.792 -0.640 1.00 0.00 C ATOM 154 CD ARG A 9 -7.199 2.561 -2.147 1.00 0.00 C ATOM 155 NE ARG A 9 -7.647 1.163 -2.397 1.00 0.00 N ATOM 156 CZ ARG A 9 -8.113 0.827 -3.568 1.00 0.00 C ATOM 157 NH1 ARG A 9 -8.189 1.716 -4.520 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.505 -0.399 -3.787 1.00 0.00 N ATOM 0 H ARG A 9 -4.022 0.742 0.961 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.613 3.410 0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.421 1.392 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.498 1.009 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.020 2.633 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.769 3.824 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.917 3.265 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.245 2.743 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.589 0.468 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.884 2.674 -4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.553 1.453 -5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.447 -1.094 -3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.869 -0.662 -4.703 1.00 0.00 H new ATOM 172 N ALA A 10 -5.716 2.593 3.239 1.00 0.00 N ATOM 173 CA ALA A 10 -6.488 3.082 4.413 1.00 0.00 C ATOM 174 C ALA A 10 -6.373 4.601 4.480 1.00 0.00 C ATOM 175 O ALA A 10 -7.317 5.296 4.800 1.00 0.00 O ATOM 176 CB ALA A 10 -5.926 2.464 5.695 1.00 0.00 C ATOM 0 H ALA A 10 -5.055 1.841 3.435 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.535 2.795 4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.494 2.825 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.003 1.378 5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.880 2.748 5.808 1.00 0.00 H new ATOM 182 N ALA A 11 -5.221 5.117 4.158 1.00 0.00 N ATOM 183 CA ALA A 11 -5.016 6.591 4.172 1.00 0.00 C ATOM 184 C ALA A 11 -4.516 7.005 2.791 1.00 0.00 C ATOM 185 O ALA A 11 -3.717 7.906 2.649 1.00 0.00 O ATOM 186 CB ALA A 11 -3.978 6.959 5.233 1.00 0.00 C ATOM 0 H ALA A 11 -4.403 4.574 3.882 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.948 7.104 4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.831 8.039 5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.328 6.635 6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.033 6.466 5.004 1.00 0.00 H new ATOM 192 N LEU A 12 -4.969 6.308 1.780 1.00 0.00 N ATOM 193 CA LEU A 12 -4.534 6.585 0.383 1.00 0.00 C ATOM 194 C LEU A 12 -3.107 6.086 0.240 1.00 0.00 C ATOM 195 O LEU A 12 -2.262 6.724 -0.355 1.00 0.00 O ATOM 196 CB LEU A 12 -4.608 8.088 0.061 1.00 0.00 C ATOM 197 CG LEU A 12 -6.057 8.488 -0.250 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.510 7.858 -1.575 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.974 8.012 0.882 1.00 0.00 C ATOM 0 H LEU A 12 -5.637 5.542 1.870 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.196 6.075 -0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.235 8.668 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.968 8.318 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.113 9.573 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.539 8.150 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.864 8.204 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.449 6.772 -1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.003 8.296 0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.908 6.928 0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.664 8.473 1.820 1.00 0.00 H new ATOM 211 N GLU A 13 -2.831 4.939 0.805 1.00 0.00 N ATOM 212 CA GLU A 13 -1.457 4.389 0.728 1.00 0.00 C ATOM 213 C GLU A 13 -0.487 5.464 1.198 1.00 0.00 C ATOM 214 O GLU A 13 0.675 5.483 0.844 1.00 0.00 O ATOM 215 CB GLU A 13 -1.153 3.977 -0.706 1.00 0.00 C ATOM 216 CG GLU A 13 0.326 3.586 -0.849 1.00 0.00 C ATOM 217 CD GLU A 13 0.466 2.461 -1.878 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.112 2.685 -3.025 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.925 1.395 -1.502 1.00 0.00 O ATOM 0 H GLU A 13 -3.502 4.364 1.315 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.358 3.508 1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.787 3.138 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.386 4.798 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.912 4.451 -1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.721 3.262 0.114 1.00 0.00 H new ATOM 226 N GLU A 14 -0.972 6.366 2.003 1.00 0.00 N ATOM 227 CA GLU A 14 -0.101 7.460 2.517 1.00 0.00 C ATOM 228 C GLU A 14 1.243 6.876 2.969 1.00 0.00 C ATOM 229 O GLU A 14 2.285 7.216 2.447 1.00 0.00 O ATOM 230 CB GLU A 14 -0.794 8.147 3.696 1.00 0.00 C ATOM 231 CG GLU A 14 -0.991 9.636 3.393 1.00 0.00 C ATOM 232 CD GLU A 14 -1.535 10.343 4.635 1.00 0.00 C ATOM 233 OE1 GLU A 14 -0.756 10.590 5.540 1.00 0.00 O ATOM 234 OE2 GLU A 14 -2.722 10.625 4.660 1.00 0.00 O ATOM 0 H GLU A 14 -1.938 6.393 2.329 1.00 0.00 H new ATOM 0 HA GLU A 14 0.076 8.190 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.758 7.676 3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.196 8.027 4.600 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.044 10.085 3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.682 9.760 2.559 1.00 0.00 H new ATOM 241 N ASP A 15 1.223 5.997 3.936 1.00 0.00 N ATOM 242 CA ASP A 15 2.494 5.390 4.421 1.00 0.00 C ATOM 243 C ASP A 15 3.551 6.483 4.598 1.00 0.00 C ATOM 244 O ASP A 15 4.652 6.384 4.094 1.00 0.00 O ATOM 245 CB ASP A 15 2.979 4.359 3.400 1.00 0.00 C ATOM 246 CG ASP A 15 4.357 3.835 3.812 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.459 3.279 4.892 1.00 0.00 O ATOM 248 OD2 ASP A 15 5.287 4.000 3.039 1.00 0.00 O ATOM 0 H ASP A 15 0.380 5.674 4.410 1.00 0.00 H new ATOM 0 HA ASP A 15 2.325 4.901 5.380 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.269 3.534 3.336 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.032 4.811 2.409 1.00 0.00 H new ATOM 253 N ASP A 16 3.224 7.526 5.309 1.00 0.00 N ATOM 254 CA ASP A 16 4.207 8.622 5.518 1.00 0.00 C ATOM 255 C ASP A 16 5.321 8.136 6.440 1.00 0.00 C ATOM 256 O ASP A 16 5.811 8.865 7.280 1.00 0.00 O ATOM 257 CB ASP A 16 3.507 9.827 6.147 1.00 0.00 C ATOM 258 CG ASP A 16 4.438 11.040 6.104 1.00 0.00 C ATOM 259 OD1 ASP A 16 5.271 11.155 6.987 1.00 0.00 O ATOM 260 OD2 ASP A 16 4.301 11.833 5.188 1.00 0.00 O ATOM 0 H ASP A 16 2.317 7.666 5.754 1.00 0.00 H new ATOM 0 HA ASP A 16 4.633 8.915 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.584 10.045 5.610 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.232 9.603 7.178 1.00 0.00 H new ATOM 265 N GLU A 17 5.731 6.909 6.287 1.00 0.00 N ATOM 266 CA GLU A 17 6.817 6.374 7.144 1.00 0.00 C ATOM 267 C GLU A 17 8.075 7.218 6.933 1.00 0.00 C ATOM 268 O GLU A 17 8.692 7.679 7.872 1.00 0.00 O ATOM 269 CB GLU A 17 7.092 4.915 6.753 1.00 0.00 C ATOM 270 CG GLU A 17 6.381 3.972 7.729 1.00 0.00 C ATOM 271 CD GLU A 17 6.566 2.525 7.269 1.00 0.00 C ATOM 272 OE1 GLU A 17 6.690 2.317 6.073 1.00 0.00 O ATOM 273 OE2 GLU A 17 6.579 1.651 8.119 1.00 0.00 O ATOM 0 H GLU A 17 5.357 6.253 5.601 1.00 0.00 H new ATOM 0 HA GLU A 17 6.526 6.415 8.194 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.745 4.730 5.736 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.165 4.722 6.763 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.785 4.100 8.733 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.320 4.216 7.779 1.00 0.00 H new ATOM 280 N GLU A 18 8.454 7.428 5.701 1.00 0.00 N ATOM 281 CA GLU A 18 9.664 8.242 5.420 1.00 0.00 C ATOM 282 C GLU A 18 9.273 9.719 5.337 1.00 0.00 C ATOM 283 O GLU A 18 10.098 10.599 5.489 1.00 0.00 O ATOM 284 CB GLU A 18 10.279 7.802 4.090 1.00 0.00 C ATOM 285 CG GLU A 18 11.656 8.445 3.925 1.00 0.00 C ATOM 286 CD GLU A 18 12.352 7.856 2.696 1.00 0.00 C ATOM 287 OE1 GLU A 18 11.894 8.120 1.596 1.00 0.00 O ATOM 288 OE2 GLU A 18 13.333 7.152 2.876 1.00 0.00 O ATOM 0 H GLU A 18 7.974 7.068 4.876 1.00 0.00 H new ATOM 0 HA GLU A 18 10.391 8.101 6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.368 6.716 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.630 8.092 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.554 9.525 3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.259 8.271 4.816 1.00 0.00 H new ATOM 295 N GLY A 19 8.020 10.001 5.098 1.00 0.00 N ATOM 296 CA GLY A 19 7.581 11.422 5.007 1.00 0.00 C ATOM 297 C GLY A 19 7.655 12.070 6.389 1.00 0.00 C ATOM 298 O GLY A 19 7.393 13.246 6.548 1.00 0.00 O ATOM 0 H GLY A 19 7.283 9.309 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.214 11.965 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.562 11.475 4.623 1.00 0.00 H new ATOM 302 N GLU A 20 8.010 11.314 7.391 1.00 0.00 N ATOM 303 CA GLU A 20 8.101 11.888 8.763 1.00 0.00 C ATOM 304 C GLU A 20 9.043 13.094 8.750 1.00 0.00 C ATOM 305 O GLU A 20 10.213 12.903 8.463 1.00 0.00 O ATOM 306 CB GLU A 20 8.642 10.829 9.725 1.00 0.00 C ATOM 307 CG GLU A 20 7.567 9.769 9.973 1.00 0.00 C ATOM 308 CD GLU A 20 8.094 8.730 10.963 1.00 0.00 C ATOM 309 OE1 GLU A 20 8.594 9.128 12.002 1.00 0.00 O ATOM 310 OE2 GLU A 20 7.990 7.551 10.666 1.00 0.00 O ATOM 311 OXT GLU A 20 8.578 14.188 9.027 1.00 0.00 O ATOM 0 H GLU A 20 8.241 10.323 7.319 1.00 0.00 H new ATOM 0 HA GLU A 20 7.111 12.204 9.091 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.536 10.365 9.307 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.934 11.293 10.667 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.664 10.236 10.366 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.293 9.287 9.035 1.00 0.00 H new TER 318 GLU A 20