USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 268 hydrogens (11 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 GAL C1 :(H bumps) USER MOD Set 1.1: A 15 THR OG1 : rot 91:sc= 0.926 USER MOD Set 1.2: A 101 GAL O2 : rot -9:sc= 0.0409 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -128:sc= 0 (180deg=-0.00906) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.26 K(o=1.3,f=-6.7!) USER MOD Single : A 21 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=-0.15) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.152 X(o=0.15,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 GAL O3 : rot 88:sc= 0.0478 USER MOD Single : A 101 GAL O4 : rot 90:sc= 0.0514 USER MOD Single : A 101 GAL O6 : rot 58:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.543 -4.855 3.481 1.00 0.00 N ATOM 2 CA LYS A 1 -10.903 -3.510 3.536 1.00 0.00 C ATOM 3 C LYS A 1 -10.218 -3.128 2.218 1.00 0.00 C ATOM 4 O LYS A 1 -10.623 -2.146 1.592 1.00 0.00 O ATOM 5 CB LYS A 1 -10.010 -3.302 4.785 1.00 0.00 C ATOM 6 CG LYS A 1 -8.882 -4.329 5.018 1.00 0.00 C ATOM 7 CD LYS A 1 -8.084 -3.980 6.285 1.00 0.00 C ATOM 8 CE LYS A 1 -6.886 -4.915 6.509 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.301 -6.305 6.839 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.991 -5.064 4.396 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.264 -4.866 2.732 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.821 -5.575 3.277 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.718 -2.797 3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.558 -2.312 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.653 -3.300 5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.307 -5.328 5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.216 -4.347 4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.729 -2.952 6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.745 -4.029 7.150 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.267 -4.928 5.612 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.269 -4.522 7.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.456 -6.895 6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.870 -6.300 7.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.867 -6.693 6.058 1.00 0.00 H new ATOM 25 N LEU A 2 -9.195 -3.869 1.776 1.00 0.00 N ATOM 26 CA LEU A 2 -8.524 -3.684 0.477 1.00 0.00 C ATOM 27 C LEU A 2 -9.319 -4.341 -0.681 1.00 0.00 C ATOM 28 O LEU A 2 -10.138 -5.232 -0.419 1.00 0.00 O ATOM 29 CB LEU A 2 -7.089 -4.246 0.568 1.00 0.00 C ATOM 30 CG LEU A 2 -6.142 -3.448 1.485 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.827 -4.208 1.667 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.803 -2.075 0.901 1.00 0.00 C ATOM 0 H LEU A 2 -8.799 -4.633 2.323 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.479 -2.619 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.138 -5.274 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.661 -4.277 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.659 -3.318 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.164 -3.637 2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.028 -5.180 2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.351 -4.350 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.133 -1.546 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.315 -2.201 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.719 -1.498 0.772 1.00 0.00 H new ATOM 44 N PRO A 3 -9.098 -3.942 -1.953 1.00 0.00 N ATOM 45 CA PRO A 3 -9.720 -4.578 -3.123 1.00 0.00 C ATOM 46 C PRO A 3 -9.185 -6.011 -3.360 1.00 0.00 C ATOM 47 O PRO A 3 -8.168 -6.392 -2.765 1.00 0.00 O ATOM 48 CB PRO A 3 -9.443 -3.638 -4.310 1.00 0.00 C ATOM 49 CG PRO A 3 -8.852 -2.370 -3.697 1.00 0.00 C ATOM 50 CD PRO A 3 -8.232 -2.862 -2.398 1.00 0.00 C ATOM 0 HA PRO A 3 -10.792 -4.711 -2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.749 -4.093 -5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.359 -3.419 -4.859 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.107 -1.917 -4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.618 -1.616 -3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.212 -3.213 -2.556 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.183 -2.064 -1.657 1.00 0.00 H new ATOM 58 N PRO A 4 -9.822 -6.832 -4.220 1.00 0.00 N ATOM 59 CA PRO A 4 -9.451 -8.239 -4.402 1.00 0.00 C ATOM 60 C PRO A 4 -7.991 -8.428 -4.852 1.00 0.00 C ATOM 61 O PRO A 4 -7.520 -7.807 -5.810 1.00 0.00 O ATOM 62 CB PRO A 4 -10.457 -8.819 -5.405 1.00 0.00 C ATOM 63 CG PRO A 4 -10.992 -7.590 -6.137 1.00 0.00 C ATOM 64 CD PRO A 4 -10.962 -6.506 -5.063 1.00 0.00 C ATOM 0 HA PRO A 4 -9.497 -8.770 -3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.979 -9.517 -6.092 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.256 -9.364 -4.901 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.369 -7.327 -6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.001 -7.754 -6.516 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.853 -5.516 -5.506 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.887 -6.497 -4.487 1.00 0.00 H new ATOM 72 N GLY A 5 -7.271 -9.302 -4.142 1.00 0.00 N ATOM 73 CA GLY A 5 -5.856 -9.624 -4.364 1.00 0.00 C ATOM 74 C GLY A 5 -4.842 -8.659 -3.735 1.00 0.00 C ATOM 75 O GLY A 5 -3.670 -9.021 -3.622 1.00 0.00 O ATOM 0 H GLY A 5 -7.673 -9.826 -3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.666 -10.624 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.676 -9.660 -5.438 1.00 0.00 H new ATOM 79 N TRP A 6 -5.251 -7.462 -3.302 1.00 0.00 N ATOM 80 CA TRP A 6 -4.368 -6.491 -2.641 1.00 0.00 C ATOM 81 C TRP A 6 -4.049 -6.831 -1.178 1.00 0.00 C ATOM 82 O TRP A 6 -4.926 -7.225 -0.406 1.00 0.00 O ATOM 83 CB TRP A 6 -4.934 -5.074 -2.752 1.00 0.00 C ATOM 84 CG TRP A 6 -4.911 -4.444 -4.111 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.874 -4.582 -5.049 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.808 -3.762 -4.788 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.517 -3.898 -6.193 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.242 -3.386 -6.096 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.500 -3.388 -4.415 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.427 -2.664 -6.980 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.671 -2.665 -5.296 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.132 -2.300 -6.574 1.00 0.00 C ATOM 0 H TRP A 6 -6.212 -7.135 -3.401 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.420 -6.546 -3.176 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.966 -5.092 -2.403 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.378 -4.431 -2.070 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.787 -5.144 -4.922 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.121 -3.786 -7.007 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.128 -3.660 -3.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.790 -2.391 -7.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.674 -2.389 -4.987 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.492 -1.742 -7.241 1.00 0.00 H new ATOM 103 N GLU A 7 -2.796 -6.611 -0.785 1.00 0.00 N ATOM 104 CA GLU A 7 -2.255 -6.786 0.568 1.00 0.00 C ATOM 105 C GLU A 7 -1.194 -5.712 0.884 1.00 0.00 C ATOM 106 O GLU A 7 -0.578 -5.147 -0.027 1.00 0.00 O ATOM 107 CB GLU A 7 -1.618 -8.182 0.707 1.00 0.00 C ATOM 108 CG GLU A 7 -2.596 -9.363 0.600 1.00 0.00 C ATOM 109 CD GLU A 7 -1.936 -10.726 0.907 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.686 -10.819 1.010 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.679 -11.728 1.054 1.00 0.00 O ATOM 0 H GLU A 7 -2.085 -6.286 -1.440 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.080 -6.684 1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.854 -8.293 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.111 -8.238 1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.425 -9.204 1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.017 -9.388 -0.405 1.00 0.00 H new ATOM 118 N LYS A 8 -0.944 -5.433 2.171 1.00 0.00 N ATOM 119 CA LYS A 8 0.190 -4.594 2.602 1.00 0.00 C ATOM 120 C LYS A 8 1.533 -5.317 2.475 1.00 0.00 C ATOM 121 O LYS A 8 1.630 -6.530 2.685 1.00 0.00 O ATOM 122 CB LYS A 8 -0.010 -4.024 4.016 1.00 0.00 C ATOM 123 CG LYS A 8 -0.920 -2.790 3.969 1.00 0.00 C ATOM 124 CD LYS A 8 -1.186 -2.182 5.353 1.00 0.00 C ATOM 125 CE LYS A 8 0.069 -1.522 5.944 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.212 -0.919 7.273 1.00 0.00 N ATOM 0 H LYS A 8 -1.517 -5.779 2.941 1.00 0.00 H new ATOM 0 HA LYS A 8 0.217 -3.748 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.449 -4.784 4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.955 -3.757 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.464 -2.035 3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.870 -3.065 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.983 -1.442 5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.538 -2.961 6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.862 -2.264 6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.433 -0.753 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.655 -0.481 7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.952 -0.194 7.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.536 -1.659 7.928 1.00 0.00 H new ATOM 140 N ARG A 9 2.570 -4.558 2.132 1.00 0.00 N ATOM 141 CA ARG A 9 3.947 -5.013 1.870 1.00 0.00 C ATOM 142 C ARG A 9 4.953 -3.989 2.420 1.00 0.00 C ATOM 143 O ARG A 9 4.569 -2.871 2.772 1.00 0.00 O ATOM 144 CB ARG A 9 4.102 -5.210 0.345 1.00 0.00 C ATOM 145 CG ARG A 9 5.000 -6.403 -0.035 1.00 0.00 C ATOM 146 CD ARG A 9 4.232 -7.697 -0.355 1.00 0.00 C ATOM 147 NE ARG A 9 3.224 -8.041 0.665 1.00 0.00 N ATOM 148 CZ ARG A 9 2.366 -9.044 0.629 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.366 -9.952 -0.304 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.464 -9.143 1.552 1.00 0.00 N ATOM 0 H ARG A 9 2.474 -3.549 2.021 1.00 0.00 H new ATOM 0 HA ARG A 9 4.148 -5.959 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.116 -5.353 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.517 -4.301 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.602 -6.128 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.691 -6.598 0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.740 -7.590 -1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.941 -8.519 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 9 3.185 -7.439 1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.053 -9.910 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.679 -10.706 -0.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.420 -8.450 2.299 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.797 -9.914 1.533 1.00 0.00 H new ATOM 164 N MET A 10 6.236 -4.345 2.494 1.00 0.00 N ATOM 165 CA MET A 10 7.274 -3.476 3.065 1.00 0.00 C ATOM 166 C MET A 10 8.673 -3.787 2.510 1.00 0.00 C ATOM 167 O MET A 10 9.075 -4.948 2.399 1.00 0.00 O ATOM 168 CB MET A 10 7.259 -3.588 4.603 1.00 0.00 C ATOM 169 CG MET A 10 8.128 -2.521 5.283 1.00 0.00 C ATOM 170 SD MET A 10 8.216 -2.636 7.091 1.00 0.00 S ATOM 171 CE MET A 10 9.325 -4.061 7.266 1.00 0.00 C ATOM 0 H MET A 10 6.588 -5.243 2.161 1.00 0.00 H new ATOM 0 HA MET A 10 7.045 -2.451 2.772 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.233 -3.497 4.960 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.611 -4.577 4.895 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.139 -2.588 4.881 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.743 -1.537 5.016 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.871 -4.796 7.930 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.496 -4.512 6.288 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.276 -3.733 7.685 1.00 0.00 H new ATOM 181 N PHE A 11 9.409 -2.730 2.169 1.00 0.00 N ATOM 182 CA PHE A 11 10.798 -2.756 1.709 1.00 0.00 C ATOM 183 C PHE A 11 11.848 -3.052 2.796 1.00 0.00 C ATOM 184 O PHE A 11 11.591 -2.856 3.987 1.00 0.00 O ATOM 185 CB PHE A 11 11.110 -1.446 0.970 1.00 0.00 C ATOM 186 CG PHE A 11 10.395 -1.263 -0.357 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.732 -2.063 -1.466 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.410 -0.266 -0.496 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.098 -1.855 -2.706 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.783 -0.054 -1.734 1.00 0.00 C ATOM 191 CZ PHE A 11 9.126 -0.847 -2.841 1.00 0.00 C ATOM 0 H PHE A 11 9.033 -1.783 2.208 1.00 0.00 H new ATOM 0 HA PHE A 11 10.879 -3.607 1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.852 -0.611 1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.185 -1.394 0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.478 -2.837 -1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.135 0.339 0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.358 -2.470 -3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.036 0.720 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.645 -0.683 -3.794 1.00 0.00 H new ATOM 201 N ALA A 12 13.061 -3.451 2.399 1.00 0.00 N ATOM 202 CA ALA A 12 14.177 -3.718 3.318 1.00 0.00 C ATOM 203 C ALA A 12 14.634 -2.481 4.131 1.00 0.00 C ATOM 204 O ALA A 12 15.194 -2.626 5.220 1.00 0.00 O ATOM 205 CB ALA A 12 15.335 -4.295 2.493 1.00 0.00 C ATOM 0 H ALA A 12 13.300 -3.600 1.419 1.00 0.00 H new ATOM 0 HA ALA A 12 13.835 -4.430 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.180 -4.504 3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.013 -5.218 2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.635 -3.574 1.733 1.00 0.00 H new ATOM 211 N ASN A 13 14.366 -1.267 3.632 1.00 0.00 N ATOM 212 CA ASN A 13 14.601 0.008 4.332 1.00 0.00 C ATOM 213 C ASN A 13 13.498 0.389 5.356 1.00 0.00 C ATOM 214 O ASN A 13 13.599 1.435 6.001 1.00 0.00 O ATOM 215 CB ASN A 13 14.842 1.123 3.287 1.00 0.00 C ATOM 216 CG ASN A 13 13.684 1.339 2.323 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.532 1.090 2.665 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.973 1.833 1.130 1.00 0.00 N ATOM 0 H ASN A 13 13.967 -1.139 2.702 1.00 0.00 H new ATOM 0 HA ASN A 13 15.493 -0.118 4.945 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.043 2.058 3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.736 0.880 2.713 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.942 2.028 0.880 1.00 0.00 H new ATOM 224 N GLY A 14 12.449 -0.430 5.509 1.00 0.00 N ATOM 225 CA GLY A 14 11.327 -0.191 6.429 1.00 0.00 C ATOM 226 C GLY A 14 10.187 0.672 5.864 1.00 0.00 C ATOM 227 O GLY A 14 9.381 1.197 6.637 1.00 0.00 O ATOM 0 H GLY A 14 12.354 -1.299 4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.916 -1.154 6.732 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.712 0.289 7.329 1.00 0.00 H new ATOM 231 N THR A 15 10.092 0.825 4.537 1.00 0.00 N ATOM 232 CA THR A 15 9.057 1.630 3.860 1.00 0.00 C ATOM 233 C THR A 15 7.889 0.739 3.443 1.00 0.00 C ATOM 234 O THR A 15 8.091 -0.274 2.776 1.00 0.00 O ATOM 235 CB THR A 15 9.651 2.307 2.614 1.00 0.00 C ATOM 236 OG1 THR A 15 10.703 3.160 2.999 1.00 0.00 O ATOM 237 CG2 THR A 15 8.638 3.111 1.803 1.00 0.00 C ATOM 0 H THR A 15 10.744 0.385 3.887 1.00 0.00 H new ATOM 0 HA THR A 15 8.699 2.393 4.552 1.00 0.00 H new ATOM 0 HB THR A 15 10.004 1.501 1.970 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.549 2.666 2.977 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.134 3.557 0.941 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.840 2.452 1.461 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.216 3.899 2.427 1.00 0.00 H new ATOM 245 N VAL A 16 6.659 1.123 3.796 1.00 0.00 N ATOM 246 CA VAL A 16 5.442 0.318 3.572 1.00 0.00 C ATOM 247 C VAL A 16 4.788 0.752 2.255 1.00 0.00 C ATOM 248 O VAL A 16 4.770 1.936 1.907 1.00 0.00 O ATOM 249 CB VAL A 16 4.459 0.498 4.751 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.038 -0.022 4.490 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.979 -0.240 5.992 1.00 0.00 C ATOM 0 H VAL A 16 6.472 2.015 4.253 1.00 0.00 H new ATOM 0 HA VAL A 16 5.708 -0.737 3.510 1.00 0.00 H new ATOM 0 HB VAL A 16 4.402 1.577 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.421 0.147 5.372 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.608 0.506 3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.075 -1.090 4.273 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.278 -0.106 6.816 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.077 -1.302 5.769 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.952 0.163 6.274 1.00 0.00 H new ATOM 261 N TYR A 17 4.230 -0.222 1.535 1.00 0.00 N ATOM 262 CA TYR A 17 3.487 -0.036 0.288 1.00 0.00 C ATOM 263 C TYR A 17 2.360 -1.083 0.174 1.00 0.00 C ATOM 264 O TYR A 17 2.176 -1.929 1.055 1.00 0.00 O ATOM 265 CB TYR A 17 4.471 -0.094 -0.901 1.00 0.00 C ATOM 266 CG TYR A 17 5.193 -1.411 -1.158 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.326 -1.757 -0.397 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.795 -2.238 -2.231 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.081 -2.899 -0.732 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.544 -3.382 -2.566 1.00 0.00 C ATOM 271 CZ TYR A 17 6.707 -3.700 -1.830 1.00 0.00 C ATOM 272 OH TYR A 17 7.469 -4.774 -2.174 1.00 0.00 O ATOM 0 H TYR A 17 4.286 -1.201 1.816 1.00 0.00 H new ATOM 0 HA TYR A 17 3.007 0.942 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.921 0.169 -1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.225 0.678 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.617 -1.146 0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.910 -1.991 -2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.949 -3.161 -0.145 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.230 -4.015 -3.383 1.00 0.00 H new ATOM 0 HH TYR A 17 7.073 -5.220 -2.951 1.00 0.00 H new ATOM 282 N TYR A 18 1.598 -1.030 -0.916 1.00 0.00 N ATOM 283 CA TYR A 18 0.514 -1.954 -1.247 1.00 0.00 C ATOM 284 C TYR A 18 0.862 -2.788 -2.482 1.00 0.00 C ATOM 285 O TYR A 18 1.440 -2.269 -3.442 1.00 0.00 O ATOM 286 CB TYR A 18 -0.800 -1.181 -1.431 1.00 0.00 C ATOM 287 CG TYR A 18 -1.250 -0.441 -0.183 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.051 -1.089 0.778 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.842 0.893 0.026 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.440 -0.405 1.946 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.218 1.575 1.200 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.019 0.925 2.164 1.00 0.00 C ATOM 293 OH TYR A 18 -2.385 1.570 3.303 1.00 0.00 O ATOM 0 H TYR A 18 1.725 -0.309 -1.626 1.00 0.00 H new ATOM 0 HA TYR A 18 0.381 -2.651 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.680 -0.465 -2.244 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.582 -1.877 -1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.366 -2.110 0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.239 1.394 -0.717 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.062 -0.899 2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.894 2.593 1.362 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.013 2.477 3.300 1.00 0.00 H new ATOM 303 N PHE A 19 0.508 -4.072 -2.473 1.00 0.00 N ATOM 304 CA PHE A 19 0.867 -5.030 -3.517 1.00 0.00 C ATOM 305 C PHE A 19 -0.247 -6.044 -3.806 1.00 0.00 C ATOM 306 O PHE A 19 -0.814 -6.621 -2.876 1.00 0.00 O ATOM 307 CB PHE A 19 2.181 -5.718 -3.136 1.00 0.00 C ATOM 308 CG PHE A 19 2.615 -6.761 -4.140 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.148 -6.320 -5.360 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.451 -8.140 -3.900 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.517 -7.242 -6.347 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.853 -9.068 -4.879 1.00 0.00 C ATOM 313 CZ PHE A 19 3.383 -8.621 -6.103 1.00 0.00 C ATOM 0 H PHE A 19 -0.048 -4.484 -1.724 1.00 0.00 H new ATOM 0 HA PHE A 19 1.004 -4.482 -4.449 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.964 -4.966 -3.041 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.069 -6.187 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.275 -5.263 -5.539 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.020 -8.482 -2.971 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.904 -6.895 -7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.754 -10.127 -4.690 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.687 -9.335 -6.854 1.00 0.00 H new ATOM 323 N ASN A 20 -0.568 -6.275 -5.080 1.00 0.00 N ATOM 324 CA ASN A 20 -1.551 -7.272 -5.493 1.00 0.00 C ATOM 325 C ASN A 20 -0.862 -8.607 -5.822 1.00 0.00 C ATOM 326 O ASN A 20 -0.095 -8.699 -6.783 1.00 0.00 O ATOM 327 CB ASN A 20 -2.370 -6.726 -6.668 1.00 0.00 C ATOM 328 CG ASN A 20 -3.616 -7.568 -6.882 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.548 -8.767 -7.105 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.783 -6.975 -6.817 1.00 0.00 N ATOM 0 H ASN A 20 -0.148 -5.769 -5.860 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.241 -7.473 -4.673 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.652 -5.691 -6.473 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.763 -6.726 -7.574 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.638 -7.515 -6.953 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.837 -5.974 -6.631 1.00 0.00 H new ATOM 337 N HIS A 21 -1.153 -9.658 -5.050 1.00 0.00 N ATOM 338 CA HIS A 21 -0.503 -10.969 -5.209 1.00 0.00 C ATOM 339 C HIS A 21 -0.987 -11.748 -6.448 1.00 0.00 C ATOM 340 O HIS A 21 -0.281 -12.636 -6.933 1.00 0.00 O ATOM 341 CB HIS A 21 -0.664 -11.776 -3.907 1.00 0.00 C ATOM 342 CG HIS A 21 -1.952 -12.563 -3.780 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.158 -13.858 -4.267 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.063 -12.175 -3.090 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.392 -14.214 -3.868 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.960 -13.219 -3.163 1.00 0.00 N ATOM 0 H HIS A 21 -1.843 -9.628 -4.299 1.00 0.00 H new ATOM 0 HA HIS A 21 0.558 -10.798 -5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.174 -12.468 -3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.594 -11.089 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.211 -11.232 -2.584 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.860 -15.163 -4.083 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.894 -13.234 -2.753 1.00 0.00 H new ATOM 354 N ILE A 22 -2.167 -11.406 -6.981 1.00 0.00 N ATOM 355 CA ILE A 22 -2.811 -12.059 -8.129 1.00 0.00 C ATOM 356 C ILE A 22 -2.341 -11.441 -9.456 1.00 0.00 C ATOM 357 O ILE A 22 -2.090 -12.156 -10.429 1.00 0.00 O ATOM 358 CB ILE A 22 -4.353 -11.945 -7.985 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.818 -12.380 -6.570 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.046 -12.775 -9.077 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.333 -12.397 -6.340 1.00 0.00 C ATOM 0 H ILE A 22 -2.722 -10.635 -6.609 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.526 -13.111 -8.141 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.636 -10.900 -8.112 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.428 -13.378 -6.372 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.366 -11.710 -5.838 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.127 -12.689 -8.968 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.750 -12.405 -10.058 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.754 -13.821 -8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.542 -12.716 -5.319 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.736 -11.397 -6.498 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.799 -13.091 -7.039 1.00 0.00 H new ATOM 373 N THR A 23 -2.194 -10.112 -9.488 1.00 0.00 N ATOM 374 CA THR A 23 -1.901 -9.304 -10.690 1.00 0.00 C ATOM 375 C THR A 23 -0.491 -8.711 -10.777 1.00 0.00 C ATOM 376 O THR A 23 -0.111 -8.173 -11.819 1.00 0.00 O ATOM 377 CB THR A 23 -2.965 -8.216 -10.904 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.719 -7.140 -10.031 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.404 -8.661 -10.640 1.00 0.00 C ATOM 0 H THR A 23 -2.278 -9.542 -8.647 1.00 0.00 H new ATOM 0 HA THR A 23 -1.940 -10.027 -11.505 1.00 0.00 H new ATOM 0 HB THR A 23 -2.882 -7.951 -11.958 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.397 -6.445 -10.169 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.081 -7.826 -10.817 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.659 -9.483 -11.308 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.499 -8.992 -9.606 1.00 0.00 H new ATOM 387 N ASN A 24 0.288 -8.809 -9.696 1.00 0.00 N ATOM 388 CA ASN A 24 1.604 -8.186 -9.506 1.00 0.00 C ATOM 389 C ASN A 24 1.609 -6.638 -9.563 1.00 0.00 C ATOM 390 O ASN A 24 2.679 -6.029 -9.659 1.00 0.00 O ATOM 391 CB ASN A 24 2.667 -8.858 -10.400 1.00 0.00 C ATOM 392 CG ASN A 24 2.764 -10.358 -10.173 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.105 -10.831 -9.097 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.512 -11.159 -11.186 1.00 0.00 N ATOM 0 H ASN A 24 0.003 -9.356 -8.884 1.00 0.00 H new ATOM 0 HA ASN A 24 1.887 -8.380 -8.471 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.428 -8.668 -11.446 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.638 -8.402 -10.207 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.601 -12.169 -11.072 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.227 -10.770 -12.085 1.00 0.00 H new ATOM 401 N ALA A 25 0.441 -5.984 -9.493 1.00 0.00 N ATOM 402 CA ALA A 25 0.342 -4.526 -9.365 1.00 0.00 C ATOM 403 C ALA A 25 0.900 -4.018 -8.014 1.00 0.00 C ATOM 404 O ALA A 25 0.880 -4.738 -7.013 1.00 0.00 O ATOM 405 CB ALA A 25 -1.121 -4.111 -9.567 1.00 0.00 C ATOM 0 H ALA A 25 -0.464 -6.454 -9.524 1.00 0.00 H new ATOM 0 HA ALA A 25 0.960 -4.062 -10.134 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.208 -3.028 -9.474 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.453 -4.418 -10.559 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.743 -4.591 -8.812 1.00 0.00 H new ATOM 411 N SER A 26 1.372 -2.768 -7.970 1.00 0.00 N ATOM 412 CA SER A 26 1.955 -2.133 -6.773 1.00 0.00 C ATOM 413 C SER A 26 1.628 -0.636 -6.678 1.00 0.00 C ATOM 414 O SER A 26 1.616 0.058 -7.699 1.00 0.00 O ATOM 415 CB SER A 26 3.476 -2.334 -6.723 1.00 0.00 C ATOM 416 OG SER A 26 4.120 -1.859 -7.898 1.00 0.00 O ATOM 0 H SER A 26 1.361 -2.151 -8.782 1.00 0.00 H new ATOM 0 HA SER A 26 1.498 -2.627 -5.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.881 -1.815 -5.854 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.697 -3.394 -6.593 1.00 0.00 H new ATOM 0 HG SER A 26 5.086 -2.005 -7.823 1.00 0.00 H new ATOM 422 N GLN A 27 1.422 -0.122 -5.461 1.00 0.00 N ATOM 423 CA GLN A 27 1.167 1.301 -5.179 1.00 0.00 C ATOM 424 C GLN A 27 1.727 1.773 -3.830 1.00 0.00 C ATOM 425 O GLN A 27 1.678 1.049 -2.838 1.00 0.00 O ATOM 426 CB GLN A 27 -0.343 1.605 -5.173 1.00 0.00 C ATOM 427 CG GLN A 27 -0.980 1.700 -6.565 1.00 0.00 C ATOM 428 CD GLN A 27 -2.437 2.183 -6.572 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.106 2.158 -7.597 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.983 2.711 -5.492 1.00 0.00 N ATOM 0 H GLN A 27 1.428 -0.698 -4.619 1.00 0.00 H new ATOM 0 HA GLN A 27 1.679 1.835 -5.979 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.855 0.827 -4.606 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.509 2.545 -4.647 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.384 2.377 -7.177 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.934 0.719 -7.038 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.455 2.749 -4.620 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.933 3.081 -5.530 1.00 0.00 H new ATOM 439 N PHE A 28 2.193 3.024 -3.777 1.00 0.00 N ATOM 440 CA PHE A 28 2.549 3.704 -2.523 1.00 0.00 C ATOM 441 C PHE A 28 1.356 4.246 -1.710 1.00 0.00 C ATOM 442 O PHE A 28 1.461 4.478 -0.504 1.00 0.00 O ATOM 443 CB PHE A 28 3.644 4.754 -2.756 1.00 0.00 C ATOM 444 CG PHE A 28 5.035 4.175 -2.939 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.542 3.941 -4.233 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.834 3.883 -1.816 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.840 3.426 -4.402 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.135 3.377 -1.986 1.00 0.00 C ATOM 449 CZ PHE A 28 7.639 3.149 -3.279 1.00 0.00 C ATOM 0 H PHE A 28 2.336 3.599 -4.607 1.00 0.00 H new ATOM 0 HA PHE A 28 2.958 2.928 -1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.388 5.340 -3.639 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.658 5.442 -1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.932 4.158 -5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.446 4.048 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.223 3.243 -5.395 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.748 3.163 -1.123 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.639 2.762 -3.409 1.00 0.00 H new ATOM 459 N GLU A 29 0.214 4.429 -2.382 1.00 0.00 N ATOM 460 CA GLU A 29 -1.073 4.873 -1.823 1.00 0.00 C ATOM 461 C GLU A 29 -2.118 3.742 -1.821 1.00 0.00 C ATOM 462 O GLU A 29 -2.100 2.870 -2.696 1.00 0.00 O ATOM 463 CB GLU A 29 -1.539 6.129 -2.592 1.00 0.00 C ATOM 464 CG GLU A 29 -2.993 6.612 -2.410 1.00 0.00 C ATOM 465 CD GLU A 29 -3.410 6.998 -0.973 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.750 6.590 0.013 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.436 7.707 -0.822 1.00 0.00 O ATOM 0 H GLU A 29 0.157 4.263 -3.387 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.946 5.140 -0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.880 6.951 -2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.383 5.943 -3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.150 7.476 -3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.661 5.826 -2.761 1.00 0.00 H new ATOM 474 N ARG A 30 -3.041 3.764 -0.850 1.00 0.00 N ATOM 475 CA ARG A 30 -4.068 2.730 -0.635 1.00 0.00 C ATOM 476 C ARG A 30 -4.920 2.488 -1.907 1.00 0.00 C ATOM 477 O ARG A 30 -5.514 3.443 -2.420 1.00 0.00 O ATOM 478 CB ARG A 30 -4.884 3.098 0.622 1.00 0.00 C ATOM 479 CG ARG A 30 -6.035 2.129 0.946 1.00 0.00 C ATOM 480 CD ARG A 30 -7.377 2.594 0.358 1.00 0.00 C ATOM 481 NE ARG A 30 -8.152 1.474 -0.198 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.999 0.672 0.412 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.224 0.714 1.694 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.643 -0.218 -0.278 1.00 0.00 N ATOM 0 H ARG A 30 -3.097 4.523 -0.171 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.598 1.764 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.210 3.139 1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.295 4.099 0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.794 1.140 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.130 2.031 2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.961 3.089 1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.194 3.332 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.014 1.294 -1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.733 1.392 2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.892 0.069 2.116 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.491 -0.292 -1.284 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.301 -0.844 0.185 1.00 0.00 H new ATOM 498 N PRO A 31 -4.983 1.250 -2.442 1.00 0.00 N ATOM 499 CA PRO A 31 -5.577 0.942 -3.749 1.00 0.00 C ATOM 500 C PRO A 31 -7.113 0.976 -3.768 1.00 0.00 C ATOM 501 O PRO A 31 -7.774 0.545 -2.821 1.00 0.00 O ATOM 502 CB PRO A 31 -5.043 -0.447 -4.122 1.00 0.00 C ATOM 503 CG PRO A 31 -4.825 -1.098 -2.758 1.00 0.00 C ATOM 504 CD PRO A 31 -4.321 0.065 -1.920 1.00 0.00 C ATOM 0 HA PRO A 31 -5.296 1.708 -4.471 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.756 -1.006 -4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.117 -0.385 -4.694 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.747 -1.519 -2.356 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.099 -1.909 -2.806 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.557 -0.082 -0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.238 0.159 -1.994 1.00 0.00 H new ATOM 512 N SER A 32 -7.686 1.448 -4.878 1.00 0.00 N ATOM 513 CA SER A 32 -9.137 1.475 -5.136 1.00 0.00 C ATOM 514 C SER A 32 -9.660 0.273 -5.946 1.00 0.00 C ATOM 515 O SER A 32 -10.850 -0.044 -5.869 1.00 0.00 O ATOM 516 CB SER A 32 -9.499 2.785 -5.847 1.00 0.00 C ATOM 517 OG SER A 32 -8.791 2.910 -7.071 1.00 0.00 O ATOM 0 H SER A 32 -7.141 1.835 -5.648 1.00 0.00 H new ATOM 0 HA SER A 32 -9.625 1.408 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.572 2.815 -6.038 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.267 3.631 -5.200 1.00 0.00 H new ATOM 0 HG SER A 32 -9.039 3.752 -7.508 1.00 0.00 H new ATOM 523 N GLY A 33 -8.788 -0.412 -6.702 1.00 0.00 N ATOM 524 CA GLY A 33 -9.123 -1.570 -7.553 1.00 0.00 C ATOM 525 C GLY A 33 -7.954 -2.038 -8.417 1.00 0.00 C ATOM 526 O GLY A 33 -7.580 -1.301 -9.356 1.00 0.00 O ATOM 527 OXT GLY A 33 -7.428 -3.141 -8.151 1.00 0.00 O ATOM 0 H GLY A 33 -7.798 -0.169 -6.741 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.452 -2.395 -6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.962 -1.308 -8.198 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 GAL A 101 13.054 1.789 0.006 1.00 0.00 C HETATM 533 C2 GAL A 101 12.843 3.176 -0.643 1.00 0.00 C HETATM 534 C3 GAL A 101 12.025 3.026 -1.938 1.00 0.00 C HETATM 535 C4 GAL A 101 12.681 2.029 -2.909 1.00 0.00 C HETATM 536 C5 GAL A 101 12.918 0.679 -2.211 1.00 0.00 C HETATM 537 C6 GAL A 101 13.649 -0.352 -3.084 1.00 0.00 C HETATM 538 O2 GAL A 101 12.121 4.056 0.260 1.00 0.00 O HETATM 539 O3 GAL A 101 11.904 4.314 -2.601 1.00 0.00 O HETATM 540 O4 GAL A 101 13.943 2.579 -3.358 1.00 0.00 O HETATM 541 O5 GAL A 101 13.683 0.876 -0.952 1.00 0.00 O HETATM 542 O6 GAL A 101 13.966 -1.496 -2.268 1.00 0.00 O HETATM 0 HO6 GAL A 101 13.141 -1.868 -1.892 1.00 0.00 H new HETATM 0 HO4 GAL A 101 14.657 2.299 -2.748 1.00 0.00 H new HETATM 0 HO3 GAL A 101 12.673 4.451 -3.193 1.00 0.00 H new HETATM 0 HO2 GAL A 101 11.797 3.542 1.029 1.00 0.00 H new HETATM 0 H62 GAL A 101 13.023 -0.648 -3.926 1.00 0.00 H new HETATM 0 H61 GAL A 101 14.559 0.081 -3.500 1.00 0.00 H new HETATM 0 H5 GAL A 101 11.926 0.277 -2.003 1.00 0.00 H new HETATM 0 H4 GAL A 101 12.022 1.864 -3.761 1.00 0.00 H new HETATM 0 H3 GAL A 101 11.041 2.648 -1.661 1.00 0.00 H new HETATM 0 H2 GAL A 101 13.822 3.603 -0.862 1.00 0.00 H new