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= -1.44 K(o=-1.1,f=-7.3!) USER MOD Set 1.2: A 9 THR OG1 : rot -78:sc= 0.359 USER MOD Set 2.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -8.17! C(o=-8.2!,f=-8.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -3.438 4.927 7.541 1.00 0.00 N ATOM 28 CA TRP A 2 -3.322 4.844 6.106 1.00 0.00 C ATOM 29 C TRP A 2 -2.318 3.727 5.672 1.00 0.00 C ATOM 30 O TRP A 2 -1.648 3.124 6.495 1.00 0.00 O ATOM 31 CB TRP A 2 -2.858 6.302 5.763 1.00 0.00 C ATOM 32 CG TRP A 2 -1.667 6.748 6.566 1.00 0.00 C ATOM 33 CD1 TRP A 2 -1.522 7.804 7.376 1.00 0.00 C ATOM 34 CD2 TRP A 2 -0.486 6.043 6.644 1.00 0.00 C ATOM 35 NE1 TRP A 2 -0.258 7.796 7.951 1.00 0.00 N ATOM 36 CE2 TRP A 2 0.387 6.663 7.517 1.00 0.00 C ATOM 37 CE3 TRP A 2 -0.141 4.928 6.034 1.00 0.00 C ATOM 38 CZ2 TRP A 2 1.647 6.109 7.783 1.00 0.00 C ATOM 39 CZ3 TRP A 2 1.002 4.345 6.253 1.00 0.00 C ATOM 40 CH2 TRP A 2 1.934 4.909 7.148 1.00 0.00 C ATOM 0 HA TRP A 2 -4.231 4.555 5.578 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.615 6.359 4.702 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.685 6.990 5.938 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.278 8.553 7.556 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.122 8.502 8.581 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.828 4.483 5.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.354 6.589 8.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.238 3.422 5.745 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.871 4.407 7.339 1.00 0.00 H new ATOM 51 N PHE A 3 -2.124 3.513 4.372 1.00 0.00 N ATOM 52 CA PHE A 3 -1.078 2.542 3.885 1.00 0.00 C ATOM 53 C PHE A 3 -1.100 2.355 2.386 1.00 0.00 C ATOM 54 O PHE A 3 -1.463 3.259 1.650 1.00 0.00 O ATOM 55 CB PHE A 3 -1.088 1.166 4.615 1.00 0.00 C ATOM 56 CG PHE A 3 -2.127 0.120 4.231 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.933 0.234 3.107 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.267 -1.017 5.014 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.850 -0.735 2.784 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.186 -1.995 4.694 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.983 -1.852 3.576 1.00 0.00 C ATOM 0 H PHE A 3 -2.651 3.975 3.631 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.135 3.021 4.150 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.105 0.716 4.477 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.201 1.363 5.681 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.837 1.103 2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.646 -1.138 5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.468 -0.620 1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.282 -2.872 5.318 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.707 -2.613 3.324 1.00 0.00 H new ATOM 71 N TYR A 4 -0.604 1.222 1.907 1.00 0.00 N ATOM 72 CA TYR A 4 -0.554 0.989 0.506 1.00 0.00 C ATOM 73 C TYR A 4 -0.655 -0.487 0.211 1.00 0.00 C ATOM 74 O TYR A 4 0.329 -1.221 0.243 1.00 0.00 O ATOM 75 CB TYR A 4 0.705 1.561 -0.018 1.00 0.00 C ATOM 76 CG TYR A 4 1.025 2.872 0.633 1.00 0.00 C ATOM 77 CD1 TYR A 4 1.581 2.897 1.899 1.00 0.00 C ATOM 78 CD2 TYR A 4 0.710 4.073 0.024 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.842 4.075 2.535 1.00 0.00 C ATOM 80 CE2 TYR A 4 0.958 5.270 0.657 1.00 0.00 C ATOM 81 CZ TYR A 4 1.536 5.270 1.914 1.00 0.00 C ATOM 82 OH TYR A 4 1.787 6.462 2.554 1.00 0.00 O ATOM 0 H TYR A 4 -0.236 0.464 2.482 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.399 1.471 0.014 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.523 0.860 0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.622 1.699 -1.096 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.813 1.965 2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.264 4.072 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.286 4.073 3.520 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.703 6.203 0.176 1.00 0.00 H new ATOM 0 HH TYR A 4 1.514 7.206 1.978 1.00 0.00 H new ATOM 92 N PHE A 5 -1.868 -0.887 -0.082 1.00 0.00 N ATOM 93 CA PHE A 5 -2.185 -2.259 -0.417 1.00 0.00 C ATOM 94 C PHE A 5 -2.257 -2.403 -1.914 1.00 0.00 C ATOM 95 O PHE A 5 -3.051 -1.728 -2.566 1.00 0.00 O ATOM 96 CB PHE A 5 -3.518 -2.686 0.181 1.00 0.00 C ATOM 97 CG PHE A 5 -3.856 -4.114 -0.135 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.013 -5.144 0.248 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.004 -4.425 -0.844 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.314 -6.448 -0.061 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.305 -5.727 -1.162 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.462 -6.738 -0.768 1.00 0.00 C ATOM 0 H PHE A 5 -2.675 -0.263 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.401 -2.895 -0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.487 -2.554 1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.307 -2.036 -0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.109 -4.919 0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.672 -3.633 -1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.653 -7.244 0.249 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.201 -5.955 -1.720 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.699 -7.763 -1.013 1.00 0.00 H new ATOM 112 N ASN A 6 -1.450 -3.286 -2.459 1.00 0.00 N ATOM 113 CA ASN A 6 -1.448 -3.494 -3.879 1.00 0.00 C ATOM 114 C ASN A 6 -2.278 -4.720 -4.208 1.00 0.00 C ATOM 115 O ASN A 6 -1.873 -5.846 -3.947 1.00 0.00 O ATOM 116 CB ASN A 6 -0.008 -3.640 -4.392 1.00 0.00 C ATOM 117 CG ASN A 6 0.033 -3.780 -5.906 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.569 -4.749 -6.435 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.543 -2.797 -6.613 1.00 0.00 N ATOM 0 H ASN A 6 -0.792 -3.866 -1.939 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.890 -2.632 -4.378 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.577 -2.771 -4.090 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.456 -4.512 -3.932 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.547 -2.837 -7.632 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.977 -2.010 -6.132 1.00 0.00 H new ATOM 126 N ARG A 7 -3.451 -4.476 -4.766 1.00 0.00 N ATOM 127 CA ARG A 7 -4.383 -5.539 -5.132 1.00 0.00 C ATOM 128 C ARG A 7 -3.814 -6.461 -6.215 1.00 0.00 C ATOM 129 O ARG A 7 -4.306 -7.573 -6.416 1.00 0.00 O ATOM 130 CB ARG A 7 -5.671 -4.907 -5.623 1.00 0.00 C ATOM 131 CG ARG A 7 -5.599 -4.472 -7.065 1.00 0.00 C ATOM 132 CD ARG A 7 -6.982 -4.278 -7.681 1.00 0.00 C ATOM 133 NE ARG A 7 -6.892 -3.904 -9.110 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.920 -3.428 -9.819 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.114 -3.265 -9.254 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.751 -3.114 -11.099 1.00 0.00 N ATOM 0 H ARG A 7 -3.788 -3.537 -4.980 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.564 -6.153 -4.250 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.488 -5.619 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.907 -4.044 -5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.039 -3.539 -7.133 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.049 -5.217 -7.640 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.559 -5.198 -7.580 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.519 -3.503 -7.134 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.994 -4.016 -9.581 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.250 -3.504 -8.272 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.893 -2.901 -9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.838 -3.236 -11.538 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.534 -2.751 -11.643 1.00 0.00 H new ATOM 150 N ILE A 8 -2.792 -5.980 -6.918 1.00 0.00 N ATOM 151 CA ILE A 8 -2.165 -6.742 -7.998 1.00 0.00 C ATOM 152 C ILE A 8 -1.261 -7.846 -7.440 1.00 0.00 C ATOM 153 O ILE A 8 -1.364 -9.004 -7.849 1.00 0.00 O ATOM 154 CB ILE A 8 -1.335 -5.812 -8.937 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.212 -4.716 -9.605 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.571 -6.622 -9.984 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.596 -4.984 -11.049 1.00 0.00 C ATOM 0 H ILE A 8 -2.378 -5.062 -6.759 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.967 -7.200 -8.577 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.607 -5.298 -8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.124 -4.597 -9.020 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.677 -3.767 -9.558 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.002 -5.946 -10.623 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.112 -7.310 -9.485 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.277 -7.188 -10.592 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.206 -4.161 -11.422 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.694 -5.071 -11.655 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.163 -5.913 -11.108 1.00 0.00 H new ATOM 169 N THR A 9 -0.379 -7.482 -6.509 1.00 0.00 N ATOM 170 CA THR A 9 0.543 -8.444 -5.897 1.00 0.00 C ATOM 171 C THR A 9 0.024 -8.944 -4.550 1.00 0.00 C ATOM 172 O THR A 9 0.370 -10.035 -4.094 1.00 0.00 O ATOM 173 CB THR A 9 1.923 -7.810 -5.747 1.00 0.00 C ATOM 174 OG1 THR A 9 1.927 -6.814 -4.735 1.00 0.00 O ATOM 175 CG2 THR A 9 2.391 -7.168 -7.029 1.00 0.00 C ATOM 0 H THR A 9 -0.282 -6.528 -6.161 1.00 0.00 H new ATOM 0 HA THR A 9 0.618 -9.311 -6.553 1.00 0.00 H new ATOM 0 HB THR A 9 2.598 -8.623 -5.478 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.524 -5.992 -5.084 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.377 -6.729 -6.877 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.446 -7.922 -7.814 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.688 -6.388 -7.323 1.00 0.00 H new ATOM 183 N GLY A 10 -0.822 -8.131 -3.948 1.00 0.00 N ATOM 184 CA GLY A 10 -1.436 -8.445 -2.673 1.00 0.00 C ATOM 185 C GLY A 10 -0.621 -8.009 -1.457 1.00 0.00 C ATOM 186 O GLY A 10 -0.946 -8.390 -0.332 1.00 0.00 O ATOM 0 H GLY A 10 -1.104 -7.229 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.416 -7.969 -2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.601 -9.521 -2.618 1.00 0.00 H new ATOM 190 N LYS A 11 0.439 -7.223 -1.674 1.00 0.00 N ATOM 191 CA LYS A 11 1.292 -6.751 -0.598 1.00 0.00 C ATOM 192 C LYS A 11 0.847 -5.371 -0.094 1.00 0.00 C ATOM 193 O LYS A 11 0.106 -4.662 -0.772 1.00 0.00 O ATOM 194 CB LYS A 11 2.724 -6.719 -1.111 1.00 0.00 C ATOM 195 CG LYS A 11 3.302 -8.096 -1.395 1.00 0.00 C ATOM 196 CD LYS A 11 3.708 -8.831 -0.125 1.00 0.00 C ATOM 197 CE LYS A 11 4.413 -7.916 0.868 1.00 0.00 C ATOM 198 NZ LYS A 11 5.251 -8.681 1.834 1.00 0.00 N ATOM 0 H LYS A 11 0.722 -6.902 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 11 1.219 -7.427 0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.760 -6.124 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.353 -6.215 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.566 -8.691 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.170 -7.995 -2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.822 -9.260 0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.366 -9.661 -0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.040 -7.207 0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.671 -7.333 1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.713 -8.021 2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.650 -9.339 2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.976 -9.217 1.316 1.00 0.00 H new ATOM 212 N ARG A 12 1.280 -5.022 1.121 1.00 0.00 N ATOM 213 CA ARG A 12 0.927 -3.789 1.759 1.00 0.00 C ATOM 214 C ARG A 12 1.840 -3.477 2.948 1.00 0.00 C ATOM 215 O ARG A 12 2.233 -4.376 3.694 1.00 0.00 O ATOM 216 CB ARG A 12 -0.499 -3.878 2.271 1.00 0.00 C ATOM 217 CG ARG A 12 -0.782 -5.001 3.271 1.00 0.00 C ATOM 218 CD ARG A 12 -0.492 -6.391 2.715 1.00 0.00 C ATOM 219 NE ARG A 12 0.742 -6.960 3.261 1.00 0.00 N ATOM 220 CZ ARG A 12 1.219 -8.164 2.938 1.00 0.00 C ATOM 221 NH1 ARG A 12 0.570 -8.939 2.072 1.00 0.00 N ATOM 222 NH2 ARG A 12 2.351 -8.596 3.482 1.00 0.00 N ATOM 0 H ARG A 12 1.895 -5.611 1.683 1.00 0.00 H new ATOM 0 HA ARG A 12 1.034 -2.996 1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.756 -2.928 2.739 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.164 -4.003 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.180 -4.842 4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.827 -4.951 3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.327 -7.053 2.943 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.416 -6.337 1.629 1.00 0.00 H new ATOM 0 HE ARG A 12 1.270 -6.401 3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.300 -8.614 1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.942 -9.858 1.831 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.855 -8.008 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.717 -9.516 3.236 1.00 0.00 H new ATOM 236 N GLN A 13 2.131 -2.196 3.142 1.00 0.00 N ATOM 237 CA GLN A 13 2.937 -1.740 4.250 1.00 0.00 C ATOM 238 C GLN A 13 2.562 -0.335 4.636 1.00 0.00 C ATOM 239 O GLN A 13 1.809 0.350 3.944 1.00 0.00 O ATOM 240 CB GLN A 13 4.437 -1.740 3.973 1.00 0.00 C ATOM 241 CG GLN A 13 4.902 -1.728 2.530 1.00 0.00 C ATOM 242 CD GLN A 13 3.891 -1.220 1.520 1.00 0.00 C ATOM 243 OE1 GLN A 13 3.498 -1.943 0.607 1.00 0.00 O ATOM 244 NE2 GLN A 13 3.456 0.012 1.673 1.00 0.00 N ATOM 0 H GLN A 13 1.810 -1.447 2.528 1.00 0.00 H new ATOM 0 HA GLN A 13 2.734 -2.453 5.049 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.866 -0.869 4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.863 -2.621 4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.799 -1.112 2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.189 -2.742 2.251 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.804 0.584 2.443 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.771 0.395 1.022 1.00 0.00 H new ATOM 253 N PHE A 14 3.155 0.095 5.725 1.00 0.00 N ATOM 254 CA PHE A 14 2.974 1.423 6.221 1.00 0.00 C ATOM 255 C PHE A 14 3.809 2.369 5.390 1.00 0.00 C ATOM 256 O PHE A 14 3.472 3.536 5.207 1.00 0.00 O ATOM 257 CB PHE A 14 3.415 1.483 7.676 1.00 0.00 C ATOM 258 CG PHE A 14 2.569 0.633 8.581 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.195 0.816 8.645 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.140 -0.373 9.347 1.00 0.00 C ATOM 261 CE1 PHE A 14 0.421 0.020 9.446 1.00 0.00 C ATOM 262 CE2 PHE A 14 2.361 -1.173 10.151 1.00 0.00 C ATOM 263 CZ PHE A 14 1.000 -0.977 10.198 1.00 0.00 C ATOM 0 H PHE A 14 3.781 -0.479 6.291 1.00 0.00 H new ATOM 0 HA PHE A 14 1.924 1.709 6.157 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.453 1.160 7.749 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.378 2.517 8.019 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.731 1.594 8.057 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.208 -0.530 9.312 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.647 0.175 9.488 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.817 -1.953 10.744 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.386 -1.606 10.825 1.00 0.00 H new ATOM 273 N GLU A 15 4.897 1.832 4.866 1.00 0.00 N ATOM 274 CA GLU A 15 5.785 2.580 4.029 1.00 0.00 C ATOM 275 C GLU A 15 5.183 2.791 2.674 1.00 0.00 C ATOM 276 O GLU A 15 4.086 2.349 2.368 1.00 0.00 O ATOM 277 CB GLU A 15 7.069 1.802 3.848 1.00 0.00 C ATOM 278 CG GLU A 15 8.322 2.617 4.059 1.00 0.00 C ATOM 279 CD GLU A 15 9.171 2.739 2.807 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.785 1.729 2.403 1.00 0.00 O ATOM 281 OE2 GLU A 15 9.223 3.846 2.231 1.00 0.00 O ATOM 0 H GLU A 15 5.180 0.863 5.016 1.00 0.00 H new ATOM 0 HA GLU A 15 5.971 3.544 4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.073 0.963 4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.087 1.382 2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.046 3.614 4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.916 2.160 4.851 1.00 0.00 H new ATOM 288 N ARG A 16 5.982 3.413 1.870 1.00 0.00 N ATOM 289 CA ARG A 16 5.693 3.677 0.483 1.00 0.00 C ATOM 290 C ARG A 16 5.186 2.391 -0.171 1.00 0.00 C ATOM 291 O ARG A 16 5.463 1.295 0.324 1.00 0.00 O ATOM 292 CB ARG A 16 7.004 4.156 -0.137 1.00 0.00 C ATOM 293 CG ARG A 16 7.048 4.104 -1.643 1.00 0.00 C ATOM 294 CD ARG A 16 8.478 4.084 -2.161 1.00 0.00 C ATOM 295 NE ARG A 16 9.199 5.317 -1.841 1.00 0.00 N ATOM 296 CZ ARG A 16 10.529 5.404 -1.743 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.295 4.335 -1.951 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.096 6.567 -1.439 1.00 0.00 N ATOM 0 H ARG A 16 6.891 3.768 2.165 1.00 0.00 H new ATOM 0 HA ARG A 16 4.919 4.433 0.346 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.187 5.182 0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.819 3.549 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.521 3.216 -1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.524 4.967 -2.053 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.007 3.234 -1.730 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.469 3.940 -3.241 1.00 0.00 H new ATOM 0 HE ARG A 16 8.652 6.163 -1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.868 3.440 -2.187 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.309 4.412 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.516 7.391 -1.281 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.111 6.635 -1.364 1.00 0.00 H new ATOM 312 N PRO A 17 4.450 2.488 -1.289 1.00 0.00 N ATOM 313 CA PRO A 17 3.926 1.319 -1.980 1.00 0.00 C ATOM 314 C PRO A 17 5.010 0.281 -2.151 1.00 0.00 C ATOM 315 O PRO A 17 6.138 0.623 -2.512 1.00 0.00 O ATOM 316 CB PRO A 17 3.458 1.866 -3.338 1.00 0.00 C ATOM 317 CG PRO A 17 3.980 3.262 -3.401 1.00 0.00 C ATOM 318 CD PRO A 17 4.093 3.717 -1.983 1.00 0.00 C ATOM 0 HA PRO A 17 3.120 0.827 -1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.846 1.264 -4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.371 1.849 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.948 3.296 -3.901 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.307 3.906 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.855 4.488 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.156 4.135 -1.614 1.00 0.00 H new ATOM 326 N LYS A 18 4.677 -0.981 -1.905 1.00 0.00 N ATOM 327 CA LYS A 18 5.656 -2.075 -2.070 1.00 0.00 C ATOM 328 C LYS A 18 5.900 -2.288 -3.570 1.00 0.00 C ATOM 329 O LYS A 18 5.808 -3.400 -4.094 1.00 0.00 O ATOM 330 CB LYS A 18 5.204 -3.401 -1.400 1.00 0.00 C ATOM 331 CG LYS A 18 6.203 -3.973 -0.398 1.00 0.00 C ATOM 332 CD LYS A 18 7.645 -3.753 -0.836 1.00 0.00 C ATOM 333 CE LYS A 18 8.615 -4.562 0.011 1.00 0.00 C ATOM 334 NZ LYS A 18 8.717 -5.976 -0.450 1.00 0.00 N ATOM 0 H LYS A 18 3.753 -1.280 -1.594 1.00 0.00 H new ATOM 0 HA LYS A 18 6.577 -1.783 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.255 -3.232 -0.892 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.022 -4.143 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.046 -3.508 0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.021 -5.041 -0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.755 -4.033 -1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.891 -2.694 -0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.601 -4.098 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.290 -4.543 1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.388 -6.491 0.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.782 -6.428 -0.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.052 -5.997 -1.434 1.00 0.00 H new ATOM 348 N GLY A 19 6.198 -1.176 -4.238 1.00 0.00 N ATOM 349 CA GLY A 19 6.444 -1.159 -5.664 1.00 0.00 C ATOM 350 C GLY A 19 6.286 0.226 -6.322 1.00 0.00 C ATOM 351 O GLY A 19 6.652 0.369 -7.490 1.00 0.00 O ATOM 0 H GLY A 19 6.274 -0.260 -3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.454 -1.523 -5.850 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.760 -1.857 -6.147 1.00 0.00 H new ATOM 355 N LEU A 20 5.754 1.259 -5.607 1.00 0.00 N ATOM 356 CA LEU A 20 5.593 2.598 -6.214 1.00 0.00 C ATOM 357 C LEU A 20 4.795 2.511 -7.520 1.00 0.00 C ATOM 358 O LEU A 20 5.270 2.879 -8.597 1.00 0.00 O ATOM 359 CB LEU A 20 6.979 3.202 -6.461 1.00 0.00 C ATOM 360 CG LEU A 20 7.391 4.440 -5.633 1.00 0.00 C ATOM 361 CD1 LEU A 20 8.900 4.624 -5.698 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.691 5.701 -6.136 1.00 0.00 C ATOM 0 H LEU A 20 5.440 1.188 -4.639 1.00 0.00 H new ATOM 0 HA LEU A 20 5.035 3.240 -5.532 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.719 2.421 -6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.043 3.470 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 20 7.087 4.275 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.186 5.498 -5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.392 3.740 -5.293 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.205 4.766 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.001 6.554 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.960 5.875 -7.178 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.611 5.574 -6.056 1.00 0.00 H new ATOM 374 N VAL A 21 3.585 1.984 -7.394 1.00 0.00 N ATOM 375 CA VAL A 21 2.681 1.786 -8.529 1.00 0.00 C ATOM 376 C VAL A 21 1.225 2.088 -8.242 1.00 0.00 C ATOM 377 O VAL A 21 0.845 2.663 -7.217 1.00 0.00 O ATOM 378 CB VAL A 21 2.795 0.351 -9.124 1.00 0.00 C ATOM 379 CG1 VAL A 21 2.743 0.372 -10.650 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.061 -0.270 -8.689 1.00 0.00 C ATOM 0 H VAL A 21 3.197 1.679 -6.501 1.00 0.00 H new ATOM 0 HA VAL A 21 3.020 2.521 -9.259 1.00 0.00 H new ATOM 0 HB VAL A 21 1.947 -0.230 -8.760 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.825 -0.646 -11.031 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.798 0.806 -10.976 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.569 0.971 -11.034 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.137 -1.274 -9.107 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.900 0.332 -9.037 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.083 -0.328 -7.601 1.00 0.00 H new ATOM 390 N LYS A 22 0.440 1.654 -9.197 1.00 0.00 N ATOM 391 CA LYS A 22 -1.010 1.748 -9.179 1.00 0.00 C ATOM 392 C LYS A 22 -1.544 0.450 -8.568 1.00 0.00 C ATOM 393 O LYS A 22 -0.760 -0.454 -8.266 1.00 0.00 O ATOM 394 CB LYS A 22 -1.564 1.949 -10.593 1.00 0.00 C ATOM 395 CG LYS A 22 -1.363 3.357 -11.132 1.00 0.00 C ATOM 396 CD LYS A 22 -0.317 3.392 -12.238 1.00 0.00 C ATOM 397 CE LYS A 22 1.048 3.805 -11.708 1.00 0.00 C ATOM 398 NZ LYS A 22 1.130 5.271 -11.452 1.00 0.00 N ATOM 0 H LYS A 22 0.800 1.209 -10.041 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.326 2.608 -8.589 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.084 1.239 -11.267 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.629 1.718 -10.593 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.310 3.739 -11.514 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.057 4.017 -10.320 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.245 2.408 -12.702 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.632 4.089 -13.015 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.257 3.264 -10.785 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.817 3.519 -12.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.092 5.516 -11.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.907 5.789 -12.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.449 5.533 -10.711 1.00 0.00 H new ATOM 412 N GLY A 23 -2.847 0.363 -8.325 1.00 0.00 N ATOM 413 CA GLY A 23 -3.381 -0.854 -7.670 1.00 0.00 C ATOM 414 C GLY A 23 -3.365 -0.671 -6.157 1.00 0.00 C ATOM 415 O GLY A 23 -4.263 -1.121 -5.444 1.00 0.00 O ATOM 0 H GLY A 23 -3.537 1.078 -8.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.398 -1.047 -8.012 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.782 -1.721 -7.948 1.00 0.00 H new ATOM 419 N TRP A 24 -2.312 0.014 -5.698 1.00 0.00 N ATOM 420 CA TRP A 24 -2.066 0.330 -4.314 1.00 0.00 C ATOM 421 C TRP A 24 -3.217 1.143 -3.692 1.00 0.00 C ATOM 422 O TRP A 24 -3.805 2.002 -4.353 1.00 0.00 O ATOM 423 CB TRP A 24 -0.749 1.117 -4.286 1.00 0.00 C ATOM 424 CG TRP A 24 0.436 0.276 -4.648 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.132 0.268 -5.821 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.034 -0.722 -3.838 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.140 -0.641 -5.762 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.097 -1.274 -4.569 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.779 -1.199 -2.564 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.899 -2.285 -4.074 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.575 -2.216 -2.074 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.616 -2.750 -2.830 1.00 0.00 C ATOM 0 H TRP A 24 -1.586 0.372 -6.319 1.00 0.00 H new ATOM 0 HA TRP A 24 -2.000 -0.580 -3.717 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.818 1.957 -4.977 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.602 1.535 -3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.913 0.894 -6.674 1.00 0.00 H new ATOM 0 HE1 TRP A 24 2.821 -0.818 -6.501 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.022 -0.787 -1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.717 -2.688 -4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.386 -2.605 -1.084 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.211 -3.551 -2.418 1.00 0.00 H new ATOM 443 N GLU A 25 -3.524 0.871 -2.414 1.00 0.00 N ATOM 444 CA GLU A 25 -4.599 1.587 -1.697 1.00 0.00 C ATOM 445 C GLU A 25 -4.137 1.944 -0.283 1.00 0.00 C ATOM 446 O GLU A 25 -3.461 1.148 0.361 1.00 0.00 O ATOM 447 CB GLU A 25 -5.892 0.750 -1.640 1.00 0.00 C ATOM 448 CG GLU A 25 -7.098 1.454 -2.243 1.00 0.00 C ATOM 449 CD GLU A 25 -7.467 0.910 -3.611 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.691 1.130 -4.567 1.00 0.00 O ATOM 451 OE2 GLU A 25 -8.530 0.265 -3.728 1.00 0.00 O ATOM 0 H GLU A 25 -3.047 0.164 -1.855 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.819 2.503 -2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.730 -0.191 -2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.109 0.501 -0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.950 1.347 -1.572 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.888 2.521 -2.325 1.00 0.00 H new ATOM 458 N LYS A 26 -4.466 3.152 0.191 1.00 0.00 N ATOM 459 CA LYS A 26 -4.015 3.582 1.523 1.00 0.00 C ATOM 460 C LYS A 26 -5.039 3.247 2.611 1.00 0.00 C ATOM 461 O LYS A 26 -6.194 3.673 2.556 1.00 0.00 O ATOM 462 CB LYS A 26 -3.631 5.130 1.477 1.00 0.00 C ATOM 463 CG LYS A 26 -2.552 5.726 2.417 1.00 0.00 C ATOM 464 CD LYS A 26 -2.059 7.059 1.876 1.00 0.00 C ATOM 465 CE LYS A 26 -1.382 7.886 2.970 1.00 0.00 C ATOM 466 NZ LYS A 26 -0.697 9.087 2.414 1.00 0.00 N ATOM 0 H LYS A 26 -5.030 3.836 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.120 3.023 1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.317 5.348 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.549 5.689 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.965 5.862 3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.717 5.032 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.357 6.886 1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.898 7.618 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.127 8.199 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.657 7.266 3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.251 9.621 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.031 8.788 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.393 9.692 1.932 1.00 0.00 H new ATOM 480 N ARG A 27 -4.574 2.453 3.603 1.00 0.00 N ATOM 481 CA ARG A 27 -5.395 2.012 4.720 1.00 0.00 C ATOM 482 C ARG A 27 -4.609 1.126 5.659 1.00 0.00 C ATOM 483 O ARG A 27 -4.686 -0.094 5.621 1.00 0.00 O ATOM 484 CB ARG A 27 -6.611 1.266 4.235 1.00 0.00 C ATOM 485 CG ARG A 27 -7.796 1.346 5.184 1.00 0.00 C ATOM 486 CD ARG A 27 -8.890 0.341 4.834 1.00 0.00 C ATOM 487 NE ARG A 27 -8.373 -1.023 4.679 1.00 0.00 N ATOM 488 CZ ARG A 27 -9.108 -2.059 4.267 1.00 0.00 C ATOM 489 NH1 ARG A 27 -10.394 -1.897 3.963 1.00 0.00 N ATOM 490 NH2 ARG A 27 -8.555 -3.263 4.161 1.00 0.00 N ATOM 0 H ARG A 27 -3.615 2.107 3.638 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.713 2.905 5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.907 1.664 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.348 0.219 4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.454 1.167 6.203 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.211 2.354 5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.651 0.351 5.615 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.378 0.648 3.909 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.391 -1.190 4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.825 -0.976 4.044 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.948 -2.694 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.571 -3.394 4.394 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.115 -4.055 3.846 1.00 0.00 H new ATOM 504 N TRP A 28 -3.912 1.811 6.521 1.00 0.00 N ATOM 505 CA TRP A 28 -3.055 1.267 7.613 1.00 0.00 C ATOM 506 C TRP A 28 -3.678 0.060 8.295 1.00 0.00 C ATOM 507 O TRP A 28 -3.003 -0.746 8.936 1.00 0.00 O ATOM 508 CB TRP A 28 -2.838 2.425 8.603 1.00 0.00 C ATOM 509 CG TRP A 28 -2.015 2.300 9.795 1.00 0.00 C ATOM 510 CD1 TRP A 28 -1.946 1.308 10.659 1.00 0.00 C ATOM 511 CD2 TRP A 28 -1.293 3.384 10.332 1.00 0.00 C ATOM 512 NE1 TRP A 28 -1.150 1.664 11.726 1.00 0.00 N ATOM 513 CE2 TRP A 28 -0.747 2.969 11.541 1.00 0.00 C ATOM 514 CE3 TRP A 28 -1.051 4.673 9.869 1.00 0.00 C ATOM 515 CZ2 TRP A 28 0.026 3.828 12.316 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -0.313 5.517 10.616 1.00 0.00 C ATOM 517 CH2 TRP A 28 0.218 5.105 11.832 1.00 0.00 C ATOM 0 H TRP A 28 -3.906 2.831 6.505 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.109 0.905 7.210 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.425 3.253 8.026 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.827 2.734 8.940 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.441 0.355 10.547 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.902 1.066 12.515 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.451 4.995 8.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 0.456 3.509 13.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.133 6.523 10.266 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.798 5.805 12.415 1.00 0.00 H new ATOM 528 N ASP A 29 -4.967 -0.042 8.101 1.00 0.00 N ATOM 529 CA ASP A 29 -5.789 -1.139 8.647 1.00 0.00 C ATOM 530 C ASP A 29 -5.421 -1.439 10.107 1.00 0.00 C ATOM 531 O ASP A 29 -5.812 -0.641 10.984 1.00 0.00 O ATOM 532 CB ASP A 29 -5.634 -2.392 7.773 1.00 0.00 C ATOM 533 CG ASP A 29 -6.787 -3.362 7.942 1.00 0.00 C ATOM 534 OD1 ASP A 29 -7.821 -3.179 7.266 1.00 0.00 O ATOM 535 OD2 ASP A 29 -6.656 -4.306 8.750 1.00 0.00 O ATOM 536 OXT ASP A 29 -4.748 -2.463 10.365 1.00 0.00 O ATOM 0 H ASP A 29 -5.501 0.634 7.555 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.833 -0.827 8.633 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.563 -2.095 6.727 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.700 -2.894 8.026 1.00 0.00 H new