USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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 Set 1.1: A 6 ASN : amide:sc= 0.424 K(o=1.6,f=-5.1!) USER MOD Set 1.2: A 9 THR OG1 : rot -73:sc= 1.14 USER MOD Single : A 4 TYR OH : rot 95:sc= 0.378 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.379 X(o=0.38,f=0.34) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0235 (180deg=-0.209) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -2.696 4.345 9.010 1.00 0.00 N ATOM 28 CA TRP A 2 -2.923 4.313 7.569 1.00 0.00 C ATOM 29 C TRP A 2 -1.848 3.474 6.874 1.00 0.00 C ATOM 30 O TRP A 2 -0.765 3.275 7.422 1.00 0.00 O ATOM 31 CB TRP A 2 -2.898 5.747 7.021 1.00 0.00 C ATOM 32 CG TRP A 2 -4.118 6.538 7.331 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.197 7.614 8.145 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.423 6.321 6.815 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.489 8.086 8.182 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.263 7.302 7.366 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.952 5.386 5.942 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.621 7.369 7.064 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.299 5.447 5.636 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.122 6.434 6.196 1.00 0.00 C ATOM 0 HA TRP A 2 -3.895 3.860 7.373 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.029 6.265 7.428 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.768 5.709 5.939 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.367 8.041 8.688 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.816 8.885 8.725 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.324 4.622 5.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.255 8.129 7.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.723 4.724 4.956 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.171 6.458 5.939 1.00 0.00 H new ATOM 51 N PHE A 3 -2.143 3.007 5.658 1.00 0.00 N ATOM 52 CA PHE A 3 -1.185 2.219 4.873 1.00 0.00 C ATOM 53 C PHE A 3 -1.715 1.928 3.500 1.00 0.00 C ATOM 54 O PHE A 3 -2.870 2.193 3.211 1.00 0.00 O ATOM 55 CB PHE A 3 -0.778 0.942 5.555 1.00 0.00 C ATOM 56 CG PHE A 3 -1.844 -0.106 5.615 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.073 0.143 6.197 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.612 -1.341 5.044 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.054 -0.829 6.211 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.589 -2.315 5.048 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.814 -2.059 5.632 1.00 0.00 C ATOM 0 H PHE A 3 -3.038 3.160 5.194 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.290 2.835 4.784 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.088 0.530 5.037 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.460 1.175 6.571 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.268 1.106 6.645 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.655 -1.547 4.589 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.008 -0.627 6.675 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.396 -3.276 4.595 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.582 -2.819 5.636 1.00 0.00 H new ATOM 71 N TYR A 4 -0.816 1.482 2.634 1.00 0.00 N ATOM 72 CA TYR A 4 -1.118 1.280 1.256 1.00 0.00 C ATOM 73 C TYR A 4 -1.208 -0.192 0.890 1.00 0.00 C ATOM 74 O TYR A 4 -0.447 -1.015 1.395 1.00 0.00 O ATOM 75 CB TYR A 4 -0.024 1.996 0.468 1.00 0.00 C ATOM 76 CG TYR A 4 0.711 3.118 1.204 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.186 3.768 2.332 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.949 3.524 0.753 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.863 4.758 2.966 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.643 4.529 1.390 1.00 0.00 C ATOM 81 CZ TYR A 4 2.099 5.147 2.500 1.00 0.00 C ATOM 82 OH TYR A 4 2.791 6.150 3.139 1.00 0.00 O ATOM 0 H TYR A 4 0.145 1.254 2.887 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.102 1.685 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.710 1.256 0.150 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.469 2.412 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.783 3.472 2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.382 3.046 -0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.434 5.239 3.833 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.612 4.834 1.022 1.00 0.00 H new ATOM 0 HH TYR A 4 3.419 5.757 3.780 1.00 0.00 H new ATOM 92 N PHE A 5 -2.167 -0.511 0.021 1.00 0.00 N ATOM 93 CA PHE A 5 -2.397 -1.882 -0.405 1.00 0.00 C ATOM 94 C PHE A 5 -2.323 -2.044 -1.908 1.00 0.00 C ATOM 95 O PHE A 5 -3.008 -1.342 -2.643 1.00 0.00 O ATOM 96 CB PHE A 5 -3.776 -2.330 0.043 1.00 0.00 C ATOM 97 CG PHE A 5 -4.045 -3.782 -0.235 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.186 -4.770 0.220 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.153 -4.156 -0.975 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.429 -6.094 -0.060 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.401 -5.478 -1.254 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.538 -6.446 -0.798 1.00 0.00 C ATOM 0 H PHE A 5 -2.798 0.170 -0.401 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.612 -2.487 0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.882 -2.146 1.112 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.529 -1.724 -0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.317 -4.497 0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.832 -3.398 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.752 -6.856 0.298 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.271 -5.756 -1.830 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.730 -7.486 -1.019 1.00 0.00 H new ATOM 112 N ASN A 6 -1.543 -3.015 -2.362 1.00 0.00 N ATOM 113 CA ASN A 6 -1.446 -3.285 -3.774 1.00 0.00 C ATOM 114 C ASN A 6 -2.275 -4.520 -4.093 1.00 0.00 C ATOM 115 O ASN A 6 -1.941 -5.627 -3.683 1.00 0.00 O ATOM 116 CB ASN A 6 0.017 -3.494 -4.189 1.00 0.00 C ATOM 117 CG ASN A 6 0.129 -3.765 -5.681 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.667 -4.784 -6.100 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.387 -2.833 -6.496 1.00 0.00 N ATOM 0 H ASN A 6 -0.975 -3.621 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.828 -2.432 -4.335 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.601 -2.610 -3.932 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.441 -4.329 -3.632 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.340 -2.958 -7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.826 -2.000 -6.104 1.00 0.00 H new ATOM 126 N ARG A 7 -3.373 -4.307 -4.801 1.00 0.00 N ATOM 127 CA ARG A 7 -4.290 -5.387 -5.165 1.00 0.00 C ATOM 128 C ARG A 7 -3.695 -6.340 -6.205 1.00 0.00 C ATOM 129 O ARG A 7 -4.158 -7.473 -6.353 1.00 0.00 O ATOM 130 CB ARG A 7 -5.580 -4.787 -5.695 1.00 0.00 C ATOM 131 CG ARG A 7 -5.497 -4.393 -7.150 1.00 0.00 C ATOM 132 CD ARG A 7 -6.876 -4.224 -7.787 1.00 0.00 C ATOM 133 NE ARG A 7 -6.772 -3.842 -9.213 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.796 -3.373 -9.932 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.000 -3.230 -9.382 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.615 -3.047 -11.207 1.00 0.00 N ATOM 0 H ARG A 7 -3.657 -3.388 -5.140 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.481 -5.975 -4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.388 -5.507 -5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.836 -3.909 -5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.941 -3.460 -7.240 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.937 -5.151 -7.698 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.435 -5.155 -7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.437 -3.463 -7.245 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.867 -3.942 -9.673 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.147 -3.479 -8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.776 -2.871 -9.939 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.696 -3.155 -11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.395 -2.689 -11.758 1.00 0.00 H new ATOM 150 N ILE A 8 -2.686 -5.868 -6.932 1.00 0.00 N ATOM 151 CA ILE A 8 -2.044 -6.671 -7.975 1.00 0.00 C ATOM 152 C ILE A 8 -1.161 -7.764 -7.365 1.00 0.00 C ATOM 153 O ILE A 8 -1.264 -8.932 -7.743 1.00 0.00 O ATOM 154 CB ILE A 8 -1.191 -5.783 -8.934 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.054 -4.745 -9.702 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.377 -6.641 -9.900 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.404 -5.127 -11.132 1.00 0.00 C ATOM 0 H ILE A 8 -2.293 -4.933 -6.820 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.841 -7.141 -8.552 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.498 -5.220 -8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.979 -4.585 -9.149 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.522 -3.794 -9.717 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.207 -5.996 -10.556 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.294 -7.288 -9.335 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.051 -7.253 -10.500 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.007 -4.339 -11.582 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.488 -5.257 -11.709 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.968 -6.060 -11.132 1.00 0.00 H new ATOM 169 N THR A 9 -0.296 -7.381 -6.426 1.00 0.00 N ATOM 170 CA THR A 9 0.605 -8.334 -5.769 1.00 0.00 C ATOM 171 C THR A 9 0.067 -8.779 -4.412 1.00 0.00 C ATOM 172 O THR A 9 0.426 -9.840 -3.898 1.00 0.00 O ATOM 173 CB THR A 9 1.991 -7.718 -5.619 1.00 0.00 C ATOM 174 OG1 THR A 9 2.000 -6.694 -4.635 1.00 0.00 O ATOM 175 CG2 THR A 9 2.486 -7.123 -6.912 1.00 0.00 C ATOM 0 H THR A 9 -0.198 -6.419 -6.102 1.00 0.00 H new ATOM 0 HA THR A 9 0.672 -9.222 -6.398 1.00 0.00 H new ATOM 0 HB THR A 9 2.649 -8.533 -5.317 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.537 -5.903 -4.982 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.477 -6.695 -6.760 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.540 -7.901 -7.673 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.800 -6.342 -7.239 1.00 0.00 H new ATOM 183 N GLY A 10 -0.798 -7.953 -3.859 1.00 0.00 N ATOM 184 CA GLY A 10 -1.416 -8.220 -2.576 1.00 0.00 C ATOM 185 C GLY A 10 -0.564 -7.789 -1.382 1.00 0.00 C ATOM 186 O GLY A 10 -0.848 -8.176 -0.248 1.00 0.00 O ATOM 0 H GLY A 10 -1.093 -7.076 -4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.376 -7.705 -2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.623 -9.287 -2.497 1.00 0.00 H new ATOM 190 N LYS A 11 0.478 -6.985 -1.634 1.00 0.00 N ATOM 191 CA LYS A 11 1.363 -6.500 -0.595 1.00 0.00 C ATOM 192 C LYS A 11 0.864 -5.158 -0.066 1.00 0.00 C ATOM 193 O LYS A 11 -0.037 -4.554 -0.650 1.00 0.00 O ATOM 194 CB LYS A 11 2.767 -6.412 -1.179 1.00 0.00 C ATOM 195 CG LYS A 11 3.387 -7.767 -1.477 1.00 0.00 C ATOM 196 CD LYS A 11 3.880 -8.472 -0.222 1.00 0.00 C ATOM 197 CE LYS A 11 4.583 -7.517 0.734 1.00 0.00 C ATOM 198 NZ LYS A 11 5.498 -8.233 1.667 1.00 0.00 N ATOM 0 H LYS A 11 0.722 -6.659 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 11 1.381 -7.180 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.733 -5.827 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.409 -5.873 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.652 -8.397 -1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.220 -7.638 -2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.036 -8.937 0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.564 -9.273 -0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.151 -6.784 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.838 -6.966 1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.956 -7.546 2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.953 -8.915 2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.225 -8.738 1.121 1.00 0.00 H new ATOM 212 N ARG A 12 1.399 -4.725 1.077 1.00 0.00 N ATOM 213 CA ARG A 12 0.948 -3.511 1.704 1.00 0.00 C ATOM 214 C ARG A 12 1.802 -3.082 2.911 1.00 0.00 C ATOM 215 O ARG A 12 2.209 -3.922 3.717 1.00 0.00 O ATOM 216 CB ARG A 12 -0.458 -3.769 2.192 1.00 0.00 C ATOM 217 CG ARG A 12 -0.596 -4.920 3.181 1.00 0.00 C ATOM 218 CD ARG A 12 -2.048 -5.164 3.557 1.00 0.00 C ATOM 219 NE ARG A 12 -2.567 -6.402 2.976 1.00 0.00 N ATOM 220 CZ ARG A 12 -3.821 -6.834 3.134 1.00 0.00 C ATOM 221 NH1 ARG A 12 -4.693 -6.131 3.853 1.00 0.00 N ATOM 222 NH2 ARG A 12 -4.205 -7.972 2.566 1.00 0.00 N ATOM 0 H ARG A 12 2.146 -5.208 1.577 1.00 0.00 H new ATOM 0 HA ARG A 12 1.016 -2.707 0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.836 -2.860 2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.094 -3.972 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.175 -5.826 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.019 -4.700 4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.138 -5.208 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.655 -4.324 3.220 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.932 -6.971 2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.406 -5.255 4.289 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.649 -6.469 3.968 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.543 -8.514 2.011 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.162 -8.304 2.685 1.00 0.00 H new ATOM 236 N GLN A 13 2.024 -1.767 3.061 1.00 0.00 N ATOM 237 CA GLN A 13 2.760 -1.228 4.187 1.00 0.00 C ATOM 238 C GLN A 13 2.540 0.259 4.351 1.00 0.00 C ATOM 239 O GLN A 13 1.828 0.909 3.583 1.00 0.00 O ATOM 240 CB GLN A 13 4.255 -1.447 4.089 1.00 0.00 C ATOM 241 CG GLN A 13 4.785 -1.995 2.797 1.00 0.00 C ATOM 242 CD GLN A 13 5.282 -0.924 1.835 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.430 -0.977 1.394 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.437 0.056 1.496 1.00 0.00 N ATOM 0 H GLN A 13 1.695 -1.061 2.402 1.00 0.00 H new ATOM 0 HA GLN A 13 2.369 -1.774 5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.749 -0.494 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.550 -2.125 4.890 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.602 -2.684 3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.000 -2.573 2.309 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.492 0.070 1.880 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.738 0.789 0.854 1.00 0.00 H new ATOM 253 N PHE A 14 3.228 0.775 5.350 1.00 0.00 N ATOM 254 CA PHE A 14 3.222 2.192 5.669 1.00 0.00 C ATOM 255 C PHE A 14 4.289 2.898 4.844 1.00 0.00 C ATOM 256 O PHE A 14 4.274 4.122 4.700 1.00 0.00 O ATOM 257 CB PHE A 14 3.528 2.396 7.162 1.00 0.00 C ATOM 258 CG PHE A 14 3.147 3.749 7.679 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.890 4.260 7.444 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.051 4.508 8.399 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.533 5.504 7.915 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.704 5.753 8.874 1.00 0.00 C ATOM 263 CZ PHE A 14 2.442 6.251 8.631 1.00 0.00 C ATOM 0 H PHE A 14 3.814 0.217 5.971 1.00 0.00 H new ATOM 0 HA PHE A 14 2.239 2.604 5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.001 1.636 7.738 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.594 2.241 7.329 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.174 3.677 6.883 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.040 4.120 8.591 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.544 5.892 7.724 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.418 6.337 9.435 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.166 7.227 9.002 1.00 0.00 H new ATOM 273 N GLU A 15 5.217 2.107 4.308 1.00 0.00 N ATOM 274 CA GLU A 15 6.295 2.612 3.507 1.00 0.00 C ATOM 275 C GLU A 15 5.858 2.894 2.106 1.00 0.00 C ATOM 276 O GLU A 15 4.698 2.727 1.731 1.00 0.00 O ATOM 277 CB GLU A 15 7.397 1.572 3.458 1.00 0.00 C ATOM 278 CG GLU A 15 8.774 2.130 3.698 1.00 0.00 C ATOM 279 CD GLU A 15 9.716 1.923 2.526 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.123 0.767 2.288 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.044 2.918 1.846 1.00 0.00 O ATOM 0 H GLU A 15 5.229 1.094 4.427 1.00 0.00 H new ATOM 0 HA GLU A 15 6.642 3.542 3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.192 0.804 4.204 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.379 1.083 2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.695 3.197 3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.200 1.661 4.585 1.00 0.00 H new ATOM 288 N ARG A 16 6.847 3.252 1.338 1.00 0.00 N ATOM 289 CA ARG A 16 6.698 3.498 -0.066 1.00 0.00 C ATOM 290 C ARG A 16 6.029 2.274 -0.670 1.00 0.00 C ATOM 291 O ARG A 16 6.187 1.172 -0.145 1.00 0.00 O ATOM 292 CB ARG A 16 8.088 3.727 -0.644 1.00 0.00 C ATOM 293 CG ARG A 16 8.124 3.753 -2.148 1.00 0.00 C ATOM 294 CD ARG A 16 9.540 3.618 -2.684 1.00 0.00 C ATOM 295 NE ARG A 16 10.333 4.826 -2.447 1.00 0.00 N ATOM 296 CZ ARG A 16 11.472 4.862 -1.745 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.976 3.757 -1.197 1.00 0.00 N ATOM 298 NH2 ARG A 16 12.113 6.016 -1.589 1.00 0.00 N ATOM 0 H ARG A 16 7.799 3.384 1.679 1.00 0.00 H new ATOM 0 HA ARG A 16 6.087 4.374 -0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.478 4.671 -0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.754 2.941 -0.288 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.509 2.943 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.688 4.686 -2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.027 2.766 -2.211 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.505 3.411 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 16 9.993 5.702 -2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.493 2.866 -1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.845 3.802 -0.665 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.736 6.869 -2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.981 6.049 -1.055 1.00 0.00 H new ATOM 312 N PRO A 17 5.279 2.419 -1.763 1.00 0.00 N ATOM 313 CA PRO A 17 4.605 1.291 -2.380 1.00 0.00 C ATOM 314 C PRO A 17 5.568 0.145 -2.563 1.00 0.00 C ATOM 315 O PRO A 17 6.707 0.359 -2.984 1.00 0.00 O ATOM 316 CB PRO A 17 4.122 1.837 -3.731 1.00 0.00 C ATOM 317 CG PRO A 17 4.805 3.155 -3.883 1.00 0.00 C ATOM 318 CD PRO A 17 5.040 3.654 -2.497 1.00 0.00 C ATOM 0 HA PRO A 17 3.783 0.902 -1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.383 1.161 -4.546 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.038 1.950 -3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.745 3.048 -4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.188 3.852 -4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.894 4.330 -2.447 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.179 4.199 -2.109 1.00 0.00 H new ATOM 326 N LYS A 18 5.118 -1.062 -2.246 1.00 0.00 N ATOM 327 CA LYS A 18 5.961 -2.262 -2.398 1.00 0.00 C ATOM 328 C LYS A 18 6.162 -2.530 -3.890 1.00 0.00 C ATOM 329 O LYS A 18 5.854 -3.606 -4.409 1.00 0.00 O ATOM 330 CB LYS A 18 5.359 -3.505 -1.700 1.00 0.00 C ATOM 331 CG LYS A 18 6.344 -4.287 -0.839 1.00 0.00 C ATOM 332 CD LYS A 18 7.753 -4.275 -1.417 1.00 0.00 C ATOM 333 CE LYS A 18 8.700 -5.143 -0.600 1.00 0.00 C ATOM 334 NZ LYS A 18 8.332 -6.586 -0.661 1.00 0.00 N ATOM 0 H LYS A 18 4.182 -1.246 -1.884 1.00 0.00 H new ATOM 0 HA LYS A 18 6.918 -2.072 -1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.524 -3.186 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.952 -4.172 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.362 -3.863 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.001 -5.317 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.728 -4.632 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.128 -3.252 -1.444 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.718 -5.013 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.691 -4.811 0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.119 -7.161 -0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.485 -6.753 -0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.134 -6.852 -1.647 1.00 0.00 H new ATOM 348 N GLY A 19 6.674 -1.506 -4.556 1.00 0.00 N ATOM 349 CA GLY A 19 6.926 -1.546 -5.977 1.00 0.00 C ATOM 350 C GLY A 19 6.729 -0.200 -6.694 1.00 0.00 C ATOM 351 O GLY A 19 7.004 -0.127 -7.893 1.00 0.00 O ATOM 0 H GLY A 19 6.926 -0.621 -4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.948 -1.886 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.266 -2.286 -6.430 1.00 0.00 H new ATOM 355 N LEU A 20 6.263 0.877 -5.998 1.00 0.00 N ATOM 356 CA LEU A 20 6.064 2.178 -6.671 1.00 0.00 C ATOM 357 C LEU A 20 5.222 1.988 -7.934 1.00 0.00 C ATOM 358 O LEU A 20 5.664 2.250 -9.055 1.00 0.00 O ATOM 359 CB LEU A 20 7.433 2.777 -7.011 1.00 0.00 C ATOM 360 CG LEU A 20 7.866 4.065 -6.275 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.369 4.257 -6.413 1.00 0.00 C ATOM 362 CD2 LEU A 20 7.133 5.288 -6.823 1.00 0.00 C ATOM 0 H LEU A 20 6.028 0.866 -5.006 1.00 0.00 H new ATOM 0 HA LEU A 20 5.531 2.862 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.188 2.014 -6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.451 2.982 -8.081 1.00 0.00 H new ATOM 0 HG LEU A 20 7.607 3.959 -5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.669 5.166 -5.892 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.886 3.402 -5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.630 4.340 -7.468 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.459 6.179 -6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.358 5.402 -7.884 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.059 5.158 -6.692 1.00 0.00 H new ATOM 374 N VAL A 21 4.018 1.477 -7.720 1.00 0.00 N ATOM 375 CA VAL A 21 3.086 1.171 -8.804 1.00 0.00 C ATOM 376 C VAL A 21 1.662 1.636 -8.583 1.00 0.00 C ATOM 377 O VAL A 21 1.333 2.392 -7.664 1.00 0.00 O ATOM 378 CB VAL A 21 3.079 -0.352 -9.149 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.002 -0.588 -10.656 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.307 -0.986 -8.626 1.00 0.00 C ATOM 0 H VAL A 21 3.656 1.262 -6.791 1.00 0.00 H new ATOM 0 HA VAL A 21 3.473 1.749 -9.643 1.00 0.00 H new ATOM 0 HB VAL A 21 2.196 -0.793 -8.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.999 -1.659 -10.857 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.087 -0.143 -11.048 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.864 -0.130 -11.140 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.299 -2.049 -8.868 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.180 -0.517 -9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.349 -0.861 -7.544 1.00 0.00 H new ATOM 390 N LYS A 22 0.848 1.123 -9.471 1.00 0.00 N ATOM 391 CA LYS A 22 -0.589 1.331 -9.497 1.00 0.00 C ATOM 392 C LYS A 22 -1.225 0.125 -8.804 1.00 0.00 C ATOM 393 O LYS A 22 -0.508 -0.794 -8.399 1.00 0.00 O ATOM 394 CB LYS A 22 -1.101 1.463 -10.935 1.00 0.00 C ATOM 395 CG LYS A 22 -0.827 2.823 -11.558 1.00 0.00 C ATOM 396 CD LYS A 22 -1.198 2.847 -13.033 1.00 0.00 C ATOM 397 CE LYS A 22 -0.666 4.093 -13.722 1.00 0.00 C ATOM 398 NZ LYS A 22 -1.433 4.419 -14.957 1.00 0.00 N ATOM 0 H LYS A 22 1.176 0.524 -10.229 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.851 2.257 -8.985 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.637 0.691 -11.549 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.175 1.277 -10.948 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.393 3.588 -11.027 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.228 3.071 -11.443 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.798 1.960 -13.524 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.282 2.808 -13.137 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.713 4.936 -13.033 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.384 3.947 -13.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.037 5.275 -15.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.367 3.625 -15.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.430 4.584 -14.713 1.00 0.00 H new ATOM 412 N GLY A 23 -2.538 0.131 -8.604 1.00 0.00 N ATOM 413 CA GLY A 23 -3.155 -1.000 -7.873 1.00 0.00 C ATOM 414 C GLY A 23 -3.187 -0.695 -6.382 1.00 0.00 C ATOM 415 O GLY A 23 -4.101 -1.094 -5.659 1.00 0.00 O ATOM 0 H GLY A 23 -3.180 0.861 -8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.167 -1.173 -8.240 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.589 -1.914 -8.054 1.00 0.00 H new ATOM 419 N TRP A 24 -2.154 0.033 -5.952 1.00 0.00 N ATOM 420 CA TRP A 24 -1.948 0.467 -4.594 1.00 0.00 C ATOM 421 C TRP A 24 -3.100 1.353 -4.095 1.00 0.00 C ATOM 422 O TRP A 24 -3.562 2.234 -4.823 1.00 0.00 O ATOM 423 CB TRP A 24 -0.625 1.239 -4.600 1.00 0.00 C ATOM 424 CG TRP A 24 0.560 0.350 -4.775 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.364 0.220 -5.875 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.051 -0.577 -3.822 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.340 -0.691 -5.634 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.169 -1.207 -4.392 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.659 -0.932 -2.537 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.896 -2.173 -3.724 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.381 -1.902 -1.879 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.481 -2.511 -2.474 1.00 0.00 C ATOM 0 H TRP A 24 -1.412 0.343 -6.580 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.916 -0.385 -3.914 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.643 1.976 -5.403 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.526 1.789 -3.664 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.240 0.763 -6.800 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.084 -0.947 -6.284 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.190 -0.459 -2.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.758 -2.641 -4.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.088 -2.196 -0.882 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.019 -3.272 -1.929 1.00 0.00 H new ATOM 443 N GLU A 25 -3.559 1.125 -2.853 1.00 0.00 N ATOM 444 CA GLU A 25 -4.653 1.923 -2.287 1.00 0.00 C ATOM 445 C GLU A 25 -4.505 2.035 -0.774 1.00 0.00 C ATOM 446 O GLU A 25 -4.545 1.026 -0.066 1.00 0.00 O ATOM 447 CB GLU A 25 -6.022 1.314 -2.636 1.00 0.00 C ATOM 448 CG GLU A 25 -6.590 1.803 -3.962 1.00 0.00 C ATOM 449 CD GLU A 25 -6.459 0.780 -5.078 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.903 -0.373 -4.886 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.917 1.134 -6.146 1.00 0.00 O ATOM 0 H GLU A 25 -3.194 0.404 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.598 2.920 -2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.929 0.228 -2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.728 1.549 -1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.642 2.055 -3.829 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.077 2.719 -4.255 1.00 0.00 H new ATOM 458 N LYS A 26 -4.323 3.262 -0.277 1.00 0.00 N ATOM 459 CA LYS A 26 -4.155 3.470 1.162 1.00 0.00 C ATOM 460 C LYS A 26 -5.477 3.197 1.895 1.00 0.00 C ATOM 461 O LYS A 26 -6.510 3.791 1.577 1.00 0.00 O ATOM 462 CB LYS A 26 -3.634 4.927 1.484 1.00 0.00 C ATOM 463 CG LYS A 26 -3.754 5.359 2.954 1.00 0.00 C ATOM 464 CD LYS A 26 -3.176 6.749 3.167 1.00 0.00 C ATOM 465 CE LYS A 26 -1.676 6.689 3.460 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.131 8.021 3.846 1.00 0.00 N ATOM 0 H LYS A 26 -4.289 4.112 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.401 2.767 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.587 4.994 1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.186 5.637 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.802 5.348 3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.232 4.644 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.351 7.358 2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.691 7.236 3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.491 5.975 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.149 6.322 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.112 7.937 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.284 8.697 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.616 8.360 4.701 1.00 0.00 H new ATOM 480 N ARG A 27 -5.429 2.286 2.875 1.00 0.00 N ATOM 481 CA ARG A 27 -6.603 1.914 3.657 1.00 0.00 C ATOM 482 C ARG A 27 -6.342 2.103 5.148 1.00 0.00 C ATOM 483 O ARG A 27 -5.228 2.417 5.574 1.00 0.00 O ATOM 484 CB ARG A 27 -6.979 0.444 3.371 1.00 0.00 C ATOM 485 CG ARG A 27 -8.470 0.131 3.194 1.00 0.00 C ATOM 486 CD ARG A 27 -9.410 1.251 3.633 1.00 0.00 C ATOM 487 NE ARG A 27 -10.565 1.373 2.743 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.553 2.040 1.584 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.449 2.655 1.165 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.653 2.090 0.840 1.00 0.00 N ATOM 0 H ARG A 27 -4.578 1.792 3.143 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.431 2.562 3.368 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.457 0.130 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.598 -0.169 4.188 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.659 -0.094 2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.709 -0.769 3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.753 1.059 4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.866 2.195 3.653 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.435 0.920 3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.600 2.620 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.452 3.161 0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.503 1.621 1.154 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.648 2.598 -0.045 1.00 0.00 H new ATOM 504 N TRP A 28 -7.390 1.900 5.921 1.00 0.00 N ATOM 505 CA TRP A 28 -7.342 2.030 7.379 1.00 0.00 C ATOM 506 C TRP A 28 -6.923 0.713 8.035 1.00 0.00 C ATOM 507 O TRP A 28 -7.287 -0.367 7.565 1.00 0.00 O ATOM 508 CB TRP A 28 -8.718 2.452 7.909 1.00 0.00 C ATOM 509 CG TRP A 28 -8.712 2.938 9.323 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.552 2.533 10.308 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.849 3.922 9.908 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.267 3.187 11.476 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.224 4.049 11.259 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.797 4.702 9.426 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.584 4.925 12.131 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.162 5.572 10.293 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.557 5.677 11.632 1.00 0.00 C ATOM 0 H TRP A 28 -8.308 1.638 5.561 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.602 2.791 7.628 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.115 3.240 7.268 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.399 1.605 7.832 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.335 1.799 10.188 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.752 3.054 12.363 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.485 4.627 8.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.888 5.008 13.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.347 6.181 9.931 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.040 6.366 12.284 1.00 0.00 H new ATOM 528 N ASP A 29 -6.169 0.811 9.132 1.00 0.00 N ATOM 529 CA ASP A 29 -5.713 -0.372 9.865 1.00 0.00 C ATOM 530 C ASP A 29 -5.814 -0.165 11.380 1.00 0.00 C ATOM 531 O ASP A 29 -6.014 0.991 11.814 1.00 0.00 O ATOM 532 CB ASP A 29 -4.273 -0.736 9.468 1.00 0.00 C ATOM 533 CG ASP A 29 -3.241 0.288 9.909 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.012 0.419 11.130 1.00 0.00 O ATOM 535 OD2 ASP A 29 -2.648 0.948 9.031 1.00 0.00 O ATOM 536 OXT ASP A 29 -5.694 -1.164 12.120 1.00 0.00 O ATOM 0 H ASP A 29 -5.861 1.697 9.532 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.369 -1.200 9.595 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.020 -1.704 9.901 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.221 -0.848 8.385 1.00 0.00 H new