USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 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+ -122:sc= 0.137 (180deg=-0.064) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.106) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -2.15! C(o=-2.2!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.726 -1.052 5.317 1.00 0.52 N ATOM 2 CA LYS A 1 -12.295 -1.470 3.953 1.00 0.36 C ATOM 3 C LYS A 1 -10.879 -2.046 4.019 1.00 0.34 C ATOM 4 O LYS A 1 -10.327 -2.242 5.084 1.00 0.42 O ATOM 5 CB LYS A 1 -12.310 -0.258 3.019 1.00 0.37 C ATOM 6 CG LYS A 1 -13.755 0.088 2.652 1.00 0.48 C ATOM 7 CD LYS A 1 -13.768 1.292 1.708 1.00 1.26 C ATOM 8 CE LYS A 1 -15.194 1.534 1.209 1.00 1.48 C ATOM 9 NZ LYS A 1 -16.034 2.038 2.331 1.00 2.10 N ATOM 0 H1 LYS A 1 -13.598 -1.557 5.576 1.00 0.52 H new ATOM 0 H2 LYS A 1 -11.978 -1.280 6.002 1.00 0.52 H new ATOM 0 H3 LYS A 1 -12.904 -0.027 5.326 1.00 0.52 H new ATOM 0 HA LYS A 1 -12.978 -2.229 3.573 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -11.833 0.594 3.504 1.00 0.37 H new ATOM 0 HB3 LYS A 1 -11.737 -0.474 2.117 1.00 0.37 H new ATOM 0 HG2 LYS A 1 -14.235 -0.767 2.175 1.00 0.48 H new ATOM 0 HG3 LYS A 1 -14.326 0.313 3.553 1.00 0.48 H new ATOM 0 HD2 LYS A 1 -13.397 2.177 2.225 1.00 1.26 H new ATOM 0 HD3 LYS A 1 -13.102 1.113 0.864 1.00 1.26 H new ATOM 0 HE2 LYS A 1 -15.187 2.256 0.393 1.00 1.48 H new ATOM 0 HE3 LYS A 1 -15.614 0.609 0.813 1.00 1.48 H new ATOM 0 HZ1 LYS A 1 -16.944 2.378 1.958 1.00 2.10 H new ATOM 0 HZ2 LYS A 1 -16.204 1.269 3.010 1.00 2.10 H new ATOM 0 HZ3 LYS A 1 -15.542 2.820 2.809 1.00 2.10 H new ATOM 25 N VAL A 2 -10.286 -2.317 2.889 1.00 0.25 N ATOM 26 CA VAL A 2 -8.908 -2.875 2.885 1.00 0.29 C ATOM 27 C VAL A 2 -8.281 -2.659 1.511 1.00 0.24 C ATOM 28 O VAL A 2 -7.409 -3.390 1.086 1.00 0.32 O ATOM 29 CB VAL A 2 -8.958 -4.372 3.208 1.00 0.39 C ATOM 30 CG1 VAL A 2 -9.863 -5.077 2.195 1.00 1.41 C ATOM 31 CG2 VAL A 2 -7.544 -4.972 3.140 1.00 1.27 C ATOM 0 H VAL A 2 -10.699 -2.175 1.967 1.00 0.25 H new ATOM 0 HA VAL A 2 -8.305 -2.370 3.640 1.00 0.29 H new ATOM 0 HB VAL A 2 -9.354 -4.510 4.214 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -9.901 -6.143 2.421 1.00 1.41 H new ATOM 0 HG12 VAL A 2 -10.868 -4.658 2.251 1.00 1.41 H new ATOM 0 HG13 VAL A 2 -9.465 -4.933 1.190 1.00 1.41 H new ATOM 0 HG21 VAL A 2 -7.589 -6.036 3.371 1.00 1.27 H new ATOM 0 HG22 VAL A 2 -7.138 -4.835 2.138 1.00 1.27 H new ATOM 0 HG23 VAL A 2 -6.901 -4.471 3.863 1.00 1.27 H new ATOM 41 N GLY A 3 -8.714 -1.645 0.821 1.00 0.17 N ATOM 42 CA GLY A 3 -8.150 -1.347 -0.522 1.00 0.21 C ATOM 43 C GLY A 3 -7.941 0.156 -0.616 1.00 0.19 C ATOM 44 O GLY A 3 -8.013 0.743 -1.678 1.00 0.26 O ATOM 0 H GLY A 3 -9.442 -1.003 1.133 1.00 0.17 H new ATOM 0 HA2 GLY A 3 -7.206 -1.873 -0.665 1.00 0.21 H new ATOM 0 HA3 GLY A 3 -8.827 -1.688 -1.305 1.00 0.21 H new ATOM 48 N PHE A 4 -7.692 0.788 0.501 1.00 0.14 N ATOM 49 CA PHE A 4 -7.489 2.261 0.492 1.00 0.15 C ATOM 50 C PHE A 4 -6.399 2.625 1.501 1.00 0.16 C ATOM 51 O PHE A 4 -6.218 3.775 1.850 1.00 0.20 O ATOM 52 CB PHE A 4 -8.805 2.948 0.872 1.00 0.13 C ATOM 53 CG PHE A 4 -9.038 2.821 2.360 1.00 0.16 C ATOM 54 CD1 PHE A 4 -9.300 1.565 2.922 1.00 1.25 C ATOM 55 CD2 PHE A 4 -8.991 3.957 3.178 1.00 1.20 C ATOM 56 CE1 PHE A 4 -9.516 1.446 4.300 1.00 1.29 C ATOM 57 CE2 PHE A 4 -9.207 3.837 4.556 1.00 1.19 C ATOM 58 CZ PHE A 4 -9.469 2.582 5.117 1.00 0.34 C ATOM 0 H PHE A 4 -7.621 0.345 1.417 1.00 0.14 H new ATOM 0 HA PHE A 4 -7.182 2.591 -0.500 1.00 0.15 H new ATOM 0 HB2 PHE A 4 -8.772 4.000 0.588 1.00 0.13 H new ATOM 0 HB3 PHE A 4 -9.633 2.496 0.325 1.00 0.13 H new ATOM 0 HD1 PHE A 4 -9.335 0.688 2.292 1.00 1.25 H new ATOM 0 HD2 PHE A 4 -8.788 4.926 2.746 1.00 1.20 H new ATOM 0 HE1 PHE A 4 -9.719 0.478 4.733 1.00 1.29 H new ATOM 0 HE2 PHE A 4 -9.171 4.713 5.186 1.00 1.19 H new ATOM 0 HZ PHE A 4 -9.635 2.490 6.180 1.00 0.34 H new ATOM 68 N PHE A 5 -5.664 1.650 1.959 1.00 0.16 N ATOM 69 CA PHE A 5 -4.572 1.918 2.930 1.00 0.17 C ATOM 70 C PHE A 5 -3.413 1.028 2.549 1.00 0.16 C ATOM 71 O PHE A 5 -2.265 1.410 2.582 1.00 0.15 O ATOM 72 CB PHE A 5 -5.049 1.601 4.351 1.00 0.22 C ATOM 73 CG PHE A 5 -4.832 0.143 4.689 1.00 0.27 C ATOM 74 CD1 PHE A 5 -3.549 -0.318 4.999 1.00 0.36 C ATOM 75 CD2 PHE A 5 -5.919 -0.738 4.715 1.00 0.31 C ATOM 76 CE1 PHE A 5 -3.351 -1.665 5.332 1.00 0.45 C ATOM 77 CE2 PHE A 5 -5.722 -2.082 5.051 1.00 0.40 C ATOM 78 CZ PHE A 5 -4.438 -2.546 5.358 1.00 0.45 C ATOM 0 H PHE A 5 -5.776 0.670 1.698 1.00 0.16 H new ATOM 0 HA PHE A 5 -4.273 2.966 2.907 1.00 0.17 H new ATOM 0 HB2 PHE A 5 -4.513 2.226 5.065 1.00 0.22 H new ATOM 0 HB3 PHE A 5 -6.107 1.845 4.445 1.00 0.22 H new ATOM 0 HD1 PHE A 5 -2.711 0.363 4.982 1.00 0.36 H new ATOM 0 HD2 PHE A 5 -6.910 -0.381 4.476 1.00 0.31 H new ATOM 0 HE1 PHE A 5 -2.360 -2.023 5.568 1.00 0.45 H new ATOM 0 HE2 PHE A 5 -6.561 -2.761 5.073 1.00 0.40 H new ATOM 0 HZ PHE A 5 -4.286 -3.584 5.615 1.00 0.45 H new ATOM 88 N LYS A 6 -3.737 -0.155 2.158 1.00 0.19 N ATOM 89 CA LYS A 6 -2.721 -1.119 1.727 1.00 0.21 C ATOM 90 C LYS A 6 -2.327 -0.764 0.293 1.00 0.18 C ATOM 91 O LYS A 6 -1.823 -1.578 -0.453 1.00 0.21 O ATOM 92 CB LYS A 6 -3.371 -2.492 1.779 1.00 0.27 C ATOM 93 CG LYS A 6 -2.371 -3.570 1.356 1.00 0.30 C ATOM 94 CD LYS A 6 -2.855 -4.947 1.826 1.00 0.72 C ATOM 95 CE LYS A 6 -2.886 -5.004 3.359 1.00 1.33 C ATOM 96 NZ LYS A 6 -2.436 -6.351 3.813 1.00 2.04 N ATOM 0 H LYS A 6 -4.695 -0.502 2.119 1.00 0.19 H new ATOM 0 HA LYS A 6 -1.831 -1.105 2.356 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -3.729 -2.694 2.789 1.00 0.27 H new ATOM 0 HB3 LYS A 6 -4.241 -2.515 1.122 1.00 0.27 H new ATOM 0 HG2 LYS A 6 -2.256 -3.566 0.272 1.00 0.30 H new ATOM 0 HG3 LYS A 6 -1.391 -3.355 1.781 1.00 0.30 H new ATOM 0 HD2 LYS A 6 -3.850 -5.146 1.427 1.00 0.72 H new ATOM 0 HD3 LYS A 6 -2.195 -5.724 1.439 1.00 0.72 H new ATOM 0 HE2 LYS A 6 -2.239 -4.232 3.776 1.00 1.33 H new ATOM 0 HE3 LYS A 6 -3.894 -4.804 3.721 1.00 1.33 H new ATOM 0 HZ1 LYS A 6 -2.456 -6.392 4.852 1.00 2.04 H new ATOM 0 HZ2 LYS A 6 -3.071 -7.078 3.425 1.00 2.04 H new ATOM 0 HZ3 LYS A 6 -1.467 -6.524 3.479 1.00 2.04 H new ATOM 110 N ARG A 7 -2.597 0.456 -0.104 1.00 0.13 N ATOM 111 CA ARG A 7 -2.292 0.882 -1.499 1.00 0.12 C ATOM 112 C ARG A 7 -1.542 2.205 -1.512 1.00 0.10 C ATOM 113 O ARG A 7 -0.446 2.313 -2.014 1.00 0.11 O ATOM 114 CB ARG A 7 -3.608 1.092 -2.246 1.00 0.13 C ATOM 115 CG ARG A 7 -4.600 -0.013 -1.890 1.00 0.16 C ATOM 116 CD ARG A 7 -4.271 -1.235 -2.726 1.00 0.19 C ATOM 117 NE ARG A 7 -4.526 -0.895 -4.149 1.00 0.21 N ATOM 118 CZ ARG A 7 -4.112 -1.687 -5.101 1.00 0.24 C ATOM 119 NH1 ARG A 7 -3.487 -2.793 -4.804 1.00 0.26 N ATOM 120 NH2 ARG A 7 -4.324 -1.372 -6.349 1.00 0.27 N ATOM 0 H ARG A 7 -3.018 1.176 0.484 1.00 0.13 H new ATOM 0 HA ARG A 7 -1.680 0.111 -1.968 1.00 0.12 H new ATOM 0 HB2 ARG A 7 -4.029 2.064 -1.990 1.00 0.13 H new ATOM 0 HB3 ARG A 7 -3.428 1.096 -3.321 1.00 0.13 H new ATOM 0 HG2 ARG A 7 -4.538 -0.251 -0.828 1.00 0.16 H new ATOM 0 HG3 ARG A 7 -5.621 0.316 -2.084 1.00 0.16 H new ATOM 0 HD2 ARG A 7 -3.230 -1.526 -2.584 1.00 0.19 H new ATOM 0 HD3 ARG A 7 -4.884 -2.083 -2.420 1.00 0.19 H new ATOM 0 HE ARG A 7 -5.027 -0.038 -4.384 1.00 0.21 H new ATOM 0 HH11 ARG A 7 -3.322 -3.039 -3.828 1.00 0.26 H new ATOM 0 HH12 ARG A 7 -3.164 -3.412 -5.548 1.00 0.26 H new ATOM 0 HH21 ARG A 7 -4.813 -0.507 -6.581 1.00 0.27 H new ATOM 0 HH22 ARG A 7 -4.001 -1.990 -7.093 1.00 0.27 H new ATOM 134 N ASN A 8 -2.171 3.220 -1.019 1.00 0.09 N ATOM 135 CA ASN A 8 -1.574 4.576 -1.042 1.00 0.10 C ATOM 136 C ASN A 8 -0.500 4.762 0.033 1.00 0.08 C ATOM 137 O ASN A 8 0.445 5.505 -0.144 1.00 0.09 O ATOM 138 CB ASN A 8 -2.694 5.574 -0.783 1.00 0.13 C ATOM 139 CG ASN A 8 -3.641 5.006 0.274 1.00 0.16 C ATOM 140 OD1 ASN A 8 -3.259 4.816 1.411 1.00 0.19 O ATOM 141 ND2 ASN A 8 -4.869 4.725 -0.057 1.00 0.19 N ATOM 0 H ASN A 8 -3.095 3.169 -0.590 1.00 0.09 H new ATOM 0 HA ASN A 8 -1.097 4.727 -2.011 1.00 0.10 H new ATOM 0 HB2 ASN A 8 -2.280 6.524 -0.444 1.00 0.13 H new ATOM 0 HB3 ASN A 8 -3.238 5.775 -1.706 1.00 0.13 H new ATOM 0 HD21 ASN A 8 -5.511 4.345 0.639 1.00 0.19 H new ATOM 0 HD22 ASN A 8 -5.189 4.885 -1.012 1.00 0.19 H new ATOM 148 N ARG A 9 -0.659 4.140 1.154 1.00 0.08 N ATOM 149 CA ARG A 9 0.322 4.326 2.259 1.00 0.10 C ATOM 150 C ARG A 9 1.638 3.561 2.001 1.00 0.10 C ATOM 151 O ARG A 9 2.699 4.149 2.048 1.00 0.11 O ATOM 152 CB ARG A 9 -0.317 3.844 3.566 1.00 0.16 C ATOM 153 CG ARG A 9 -0.580 5.035 4.494 1.00 0.35 C ATOM 154 CD ARG A 9 -1.502 4.606 5.636 1.00 1.02 C ATOM 155 NE ARG A 9 -1.193 3.202 6.020 1.00 1.61 N ATOM 156 CZ ARG A 9 -1.635 2.721 7.150 1.00 2.53 C ATOM 157 NH1 ARG A 9 -2.351 3.471 7.943 1.00 2.95 N ATOM 158 NH2 ARG A 9 -1.363 1.490 7.486 1.00 3.30 N ATOM 0 H ARG A 9 -1.429 3.504 1.361 1.00 0.08 H new ATOM 0 HA ARG A 9 0.575 5.384 2.323 1.00 0.10 H new ATOM 0 HB2 ARG A 9 -1.252 3.325 3.353 1.00 0.16 H new ATOM 0 HB3 ARG A 9 0.340 3.127 4.059 1.00 0.16 H new ATOM 0 HG2 ARG A 9 0.361 5.410 4.895 1.00 0.35 H new ATOM 0 HG3 ARG A 9 -1.035 5.851 3.933 1.00 0.35 H new ATOM 0 HD2 ARG A 9 -1.369 5.267 6.493 1.00 1.02 H new ATOM 0 HD3 ARG A 9 -2.544 4.689 5.328 1.00 1.02 H new ATOM 0 HE ARG A 9 -0.635 2.615 5.400 1.00 1.61 H new ATOM 0 HH11 ARG A 9 -2.565 4.433 7.680 1.00 2.95 H new ATOM 0 HH12 ARG A 9 -2.696 3.095 8.826 1.00 2.95 H new ATOM 0 HH21 ARG A 9 -0.805 0.903 6.866 1.00 3.30 H new ATOM 0 HH22 ARG A 9 -1.708 1.114 8.369 1.00 3.30 H new ATOM 172 N PRO A 10 1.538 2.280 1.752 1.00 0.12 N ATOM 173 CA PRO A 10 2.714 1.425 1.507 1.00 0.14 C ATOM 174 C PRO A 10 3.730 2.111 0.574 1.00 0.13 C ATOM 175 O PRO A 10 4.879 2.247 0.944 1.00 0.14 O ATOM 176 CB PRO A 10 2.136 0.128 0.912 1.00 0.18 C ATOM 177 CG PRO A 10 0.588 0.241 0.991 1.00 0.18 C ATOM 178 CD PRO A 10 0.257 1.580 1.680 1.00 0.16 C ATOM 0 HA PRO A 10 3.280 1.224 2.417 1.00 0.14 H new ATOM 0 HB2 PRO A 10 2.461 -0.001 -0.120 1.00 0.18 H new ATOM 0 HB3 PRO A 10 2.488 -0.741 1.468 1.00 0.18 H new ATOM 0 HG2 PRO A 10 0.149 0.204 -0.006 1.00 0.18 H new ATOM 0 HG3 PRO A 10 0.171 -0.594 1.554 1.00 0.18 H new ATOM 0 HD2 PRO A 10 -0.475 2.150 1.109 1.00 0.16 H new ATOM 0 HD3 PRO A 10 -0.166 1.422 2.672 1.00 0.16 H new ATOM 186 N PRO A 11 3.304 2.550 -0.592 1.00 0.12 N ATOM 187 CA PRO A 11 4.218 3.239 -1.517 1.00 0.16 C ATOM 188 C PRO A 11 4.770 4.467 -0.817 1.00 0.13 C ATOM 189 O PRO A 11 5.920 4.535 -0.431 1.00 0.16 O ATOM 190 CB PRO A 11 3.339 3.661 -2.702 1.00 0.18 C ATOM 191 CG PRO A 11 1.888 3.224 -2.391 1.00 0.15 C ATOM 192 CD PRO A 11 1.918 2.415 -1.084 1.00 0.12 C ATOM 0 HA PRO A 11 5.055 2.618 -1.837 1.00 0.16 H new ATOM 0 HB2 PRO A 11 3.390 4.740 -2.851 1.00 0.18 H new ATOM 0 HB3 PRO A 11 3.690 3.195 -3.623 1.00 0.18 H new ATOM 0 HG2 PRO A 11 1.239 4.094 -2.288 1.00 0.15 H new ATOM 0 HG3 PRO A 11 1.486 2.621 -3.206 1.00 0.15 H new ATOM 0 HD2 PRO A 11 1.201 2.804 -0.361 1.00 0.12 H new ATOM 0 HD3 PRO A 11 1.660 1.371 -1.259 1.00 0.12 H new ATOM 200 N LEU A 12 3.922 5.427 -0.646 1.00 0.11 N ATOM 201 CA LEU A 12 4.305 6.682 0.040 1.00 0.13 C ATOM 202 C LEU A 12 5.175 6.351 1.260 1.00 0.14 C ATOM 203 O LEU A 12 6.387 6.321 1.174 1.00 0.20 O ATOM 204 CB LEU A 12 3.011 7.379 0.462 1.00 0.14 C ATOM 205 CG LEU A 12 3.249 8.883 0.630 1.00 0.24 C ATOM 206 CD1 LEU A 12 1.979 9.542 1.171 1.00 1.07 C ATOM 207 CD2 LEU A 12 4.400 9.120 1.611 1.00 1.21 C ATOM 0 H LEU A 12 2.952 5.396 -0.961 1.00 0.11 H new ATOM 0 HA LEU A 12 4.883 7.335 -0.613 1.00 0.13 H new ATOM 0 HB2 LEU A 12 2.237 7.208 -0.286 1.00 0.14 H new ATOM 0 HB3 LEU A 12 2.649 6.954 1.398 1.00 0.14 H new ATOM 0 HG LEU A 12 3.504 9.316 -0.337 1.00 0.24 H new ATOM 0 HD11 LEU A 12 2.147 10.612 1.291 1.00 1.07 H new ATOM 0 HD12 LEU A 12 1.159 9.380 0.472 1.00 1.07 H new ATOM 0 HD13 LEU A 12 1.725 9.104 2.136 1.00 1.07 H new ATOM 0 HD21 LEU A 12 4.565 10.191 1.727 1.00 1.21 H new ATOM 0 HD22 LEU A 12 4.149 8.685 2.578 1.00 1.21 H new ATOM 0 HD23 LEU A 12 5.307 8.653 1.227 1.00 1.21 H new ATOM 219 N GLU A 13 4.573 6.097 2.391 1.00 0.16 N ATOM 220 CA GLU A 13 5.363 5.764 3.604 1.00 0.20 C ATOM 221 C GLU A 13 5.355 4.251 3.811 1.00 0.17 C ATOM 222 O GLU A 13 4.492 3.554 3.317 1.00 0.17 O ATOM 223 CB GLU A 13 4.718 6.442 4.814 1.00 0.29 C ATOM 224 CG GLU A 13 3.534 5.609 5.318 1.00 0.52 C ATOM 225 CD GLU A 13 2.636 6.476 6.202 1.00 0.87 C ATOM 226 OE1 GLU A 13 1.782 7.157 5.658 1.00 1.60 O ATOM 227 OE2 GLU A 13 2.817 6.445 7.408 1.00 1.38 O ATOM 0 H GLU A 13 3.562 6.107 2.524 1.00 0.16 H new ATOM 0 HA GLU A 13 6.390 6.110 3.486 1.00 0.20 H new ATOM 0 HB2 GLU A 13 5.454 6.560 5.609 1.00 0.29 H new ATOM 0 HB3 GLU A 13 4.379 7.442 4.542 1.00 0.29 H new ATOM 0 HG2 GLU A 13 2.964 5.220 4.474 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.895 4.749 5.882 1.00 0.52 H new ATOM 234 N GLU A 14 6.287 3.733 4.557 1.00 0.21 N ATOM 235 CA GLU A 14 6.287 2.270 4.801 1.00 0.24 C ATOM 236 C GLU A 14 5.272 1.987 5.909 1.00 0.23 C ATOM 237 O GLU A 14 5.627 1.747 7.046 1.00 0.24 O ATOM 238 CB GLU A 14 7.688 1.831 5.243 1.00 0.30 C ATOM 239 CG GLU A 14 8.465 1.288 4.041 1.00 1.32 C ATOM 240 CD GLU A 14 9.940 1.131 4.414 1.00 2.11 C ATOM 241 OE1 GLU A 14 10.443 1.981 5.130 1.00 2.77 O ATOM 242 OE2 GLU A 14 10.542 0.164 3.976 1.00 2.73 O ATOM 0 H GLU A 14 7.041 4.255 5.004 1.00 0.21 H new ATOM 0 HA GLU A 14 6.021 1.722 3.897 1.00 0.24 H new ATOM 0 HB2 GLU A 14 8.222 2.674 5.682 1.00 0.30 H new ATOM 0 HB3 GLU A 14 7.612 1.065 6.015 1.00 0.30 H new ATOM 0 HG2 GLU A 14 8.053 0.327 3.732 1.00 1.32 H new ATOM 0 HG3 GLU A 14 8.364 1.965 3.193 1.00 1.32 H new ATOM 249 N ASP A 15 4.007 2.037 5.588 1.00 0.26 N ATOM 250 CA ASP A 15 2.965 1.797 6.618 1.00 0.32 C ATOM 251 C ASP A 15 2.559 0.320 6.622 1.00 0.37 C ATOM 252 O ASP A 15 2.982 -0.450 7.462 1.00 0.48 O ATOM 253 CB ASP A 15 1.747 2.670 6.291 1.00 0.40 C ATOM 254 CG ASP A 15 1.241 3.360 7.562 1.00 0.72 C ATOM 255 OD1 ASP A 15 0.747 2.664 8.433 1.00 1.36 O ATOM 256 OD2 ASP A 15 1.356 4.572 7.640 1.00 1.37 O ATOM 0 H ASP A 15 3.653 2.235 4.652 1.00 0.26 H new ATOM 0 HA ASP A 15 3.354 2.051 7.604 1.00 0.32 H new ATOM 0 HB2 ASP A 15 2.015 3.417 5.544 1.00 0.40 H new ATOM 0 HB3 ASP A 15 0.955 2.057 5.860 1.00 0.40 H new ATOM 261 N ASP A 16 1.729 -0.073 5.697 1.00 0.31 N ATOM 262 CA ASP A 16 1.276 -1.486 5.646 1.00 0.37 C ATOM 263 C ASP A 16 2.477 -2.421 5.567 1.00 0.50 C ATOM 264 O ASP A 16 3.581 -2.020 5.259 1.00 0.60 O ATOM 265 CB ASP A 16 0.388 -1.697 4.425 1.00 0.36 C ATOM 266 CG ASP A 16 0.103 -3.190 4.251 1.00 0.49 C ATOM 267 OD1 ASP A 16 -0.427 -3.783 5.176 1.00 1.24 O ATOM 268 OD2 ASP A 16 0.424 -3.716 3.198 1.00 1.17 O ATOM 0 H ASP A 16 1.344 0.530 4.970 1.00 0.31 H new ATOM 0 HA ASP A 16 0.711 -1.707 6.552 1.00 0.37 H new ATOM 0 HB2 ASP A 16 -0.547 -1.149 4.543 1.00 0.36 H new ATOM 0 HB3 ASP A 16 0.877 -1.303 3.534 1.00 0.36 H new ATOM 273 N GLU A 17 2.256 -3.671 5.846 1.00 0.60 N ATOM 274 CA GLU A 17 3.364 -4.660 5.795 1.00 0.81 C ATOM 275 C GLU A 17 3.748 -4.916 4.334 1.00 0.85 C ATOM 276 O GLU A 17 3.065 -5.619 3.617 1.00 0.96 O ATOM 277 CB GLU A 17 2.894 -5.967 6.444 1.00 0.97 C ATOM 278 CG GLU A 17 3.245 -5.960 7.934 1.00 1.66 C ATOM 279 CD GLU A 17 2.751 -7.256 8.581 1.00 2.01 C ATOM 280 OE1 GLU A 17 1.987 -7.960 7.942 1.00 2.37 O ATOM 281 OE2 GLU A 17 3.145 -7.522 9.704 1.00 2.53 O ATOM 0 H GLU A 17 1.348 -4.054 6.109 1.00 0.60 H new ATOM 0 HA GLU A 17 4.232 -4.277 6.332 1.00 0.81 H new ATOM 0 HB2 GLU A 17 1.818 -6.082 6.315 1.00 0.97 H new ATOM 0 HB3 GLU A 17 3.366 -6.818 5.953 1.00 0.97 H new ATOM 0 HG2 GLU A 17 4.323 -5.864 8.064 1.00 1.66 H new ATOM 0 HG3 GLU A 17 2.787 -5.100 8.422 1.00 1.66 H new ATOM 288 N GLU A 18 4.836 -4.350 3.889 1.00 0.94 N ATOM 289 CA GLU A 18 5.265 -4.556 2.484 1.00 1.06 C ATOM 290 C GLU A 18 5.221 -6.047 2.145 1.00 1.30 C ATOM 291 O GLU A 18 4.288 -6.530 1.536 1.00 1.40 O ATOM 292 CB GLU A 18 6.693 -4.038 2.320 1.00 1.24 C ATOM 293 CG GLU A 18 6.753 -2.565 2.731 1.00 1.18 C ATOM 294 CD GLU A 18 8.089 -1.966 2.289 1.00 1.93 C ATOM 295 OE1 GLU A 18 8.191 -1.584 1.135 1.00 2.69 O ATOM 296 OE2 GLU A 18 8.987 -1.899 3.112 1.00 2.40 O ATOM 0 H GLU A 18 5.447 -3.751 4.444 1.00 0.94 H new ATOM 0 HA GLU A 18 4.596 -4.017 1.813 1.00 1.06 H new ATOM 0 HB2 GLU A 18 7.377 -4.625 2.933 1.00 1.24 H new ATOM 0 HB3 GLU A 18 7.015 -4.151 1.285 1.00 1.24 H new ATOM 0 HG2 GLU A 18 5.928 -2.016 2.277 1.00 1.18 H new ATOM 0 HG3 GLU A 18 6.641 -2.473 3.811 1.00 1.18 H new ATOM 303 N GLY A 19 6.231 -6.777 2.530 1.00 1.52 N ATOM 304 CA GLY A 19 6.263 -8.234 2.228 1.00 1.84 C ATOM 305 C GLY A 19 7.720 -8.673 2.150 1.00 2.17 C ATOM 306 O GLY A 19 8.128 -9.630 2.777 1.00 2.59 O ATOM 0 H GLY A 19 7.039 -6.424 3.043 1.00 1.52 H new ATOM 0 HA2 GLY A 19 5.738 -8.794 3.002 1.00 1.84 H new ATOM 0 HA3 GLY A 19 5.754 -8.438 1.286 1.00 1.84 H new ATOM 310 N GLU A 20 8.512 -7.961 1.396 1.00 2.10 N ATOM 311 CA GLU A 20 9.953 -8.310 1.281 1.00 2.45 C ATOM 312 C GLU A 20 10.102 -9.819 1.058 1.00 2.67 C ATOM 313 O GLU A 20 10.230 -10.218 -0.088 1.00 2.99 O ATOM 314 CB GLU A 20 10.663 -7.884 2.573 1.00 2.67 C ATOM 315 CG GLU A 20 11.974 -8.664 2.746 1.00 3.10 C ATOM 316 CD GLU A 20 12.952 -7.844 3.591 1.00 3.26 C ATOM 317 OE1 GLU A 20 12.494 -6.982 4.323 1.00 3.61 O ATOM 318 OE2 GLU A 20 14.142 -8.093 3.492 1.00 3.59 O ATOM 319 OXT GLU A 20 10.087 -10.550 2.035 1.00 2.96 O ATOM 0 H GLU A 20 8.220 -7.149 0.853 1.00 2.10 H new ATOM 0 HA GLU A 20 10.401 -7.792 0.433 1.00 2.45 H new ATOM 0 HB2 GLU A 20 10.870 -6.814 2.546 1.00 2.67 H new ATOM 0 HB3 GLU A 20 10.012 -8.061 3.429 1.00 2.67 H new ATOM 0 HG2 GLU A 20 11.778 -9.623 3.226 1.00 3.10 H new ATOM 0 HG3 GLU A 20 12.412 -8.880 1.771 1.00 3.10 H new TER 326 GLU A 20