USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 284 hydrogens (14 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 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 19 TYR OH : rot 145:sc= 1.2 USER MOD Set 1.2: A 33 SER OG : rot 44:sc= 2 USER MOD Single : A 1 LYS N :NH3+ 171:sc= 1.48 (180deg=1.1!) USER MOD Single : A 1 LYS NZ :NH3+ -153:sc= 0.317 (180deg=-0.834!) USER MOD Single : A 8 LYS NZ :NH3+ 134:sc= -0.303 (180deg=-0.473) USER MOD Single : A 10 MET CE :methyl 156:sc= -0.0252 (180deg=-0.247) USER MOD Single : A 13 SER OG : rot -77:sc= 1.18 USER MOD Single : A 16 THR OG1 : rot 64:sc= 1.92 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.854 K(o=0.85,f=-8.9!) USER MOD Single : A 22 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.12) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0889 USER MOD Single : A 25 ASN : amide:sc= 1.02 K(o=1,f=-0.07) USER MOD Single : A 27 SER OG : rot 36:sc= 0.0282 USER MOD Single : A 28 GLN : amide:sc= -0.329 K(o=-0.33,f=-0.93) USER MOD Single : A 101 NAG O3 : rot 8:sc= 1.13 USER MOD Single : A 101 NAG O4 : rot 40:sc= 0.0689 USER MOD Single : A 101 NAG O6 : rot 55:sc= 0.18 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.546 5.762 -0.682 1.00 0.00 N ATOM 2 CA LYS A 1 -8.978 5.363 -0.637 1.00 0.00 C ATOM 3 C LYS A 1 -9.298 4.031 -1.351 1.00 0.00 C ATOM 4 O LYS A 1 -9.886 4.027 -2.426 1.00 0.00 O ATOM 5 CB LYS A 1 -9.884 6.536 -1.091 1.00 0.00 C ATOM 6 CG LYS A 1 -9.457 7.367 -2.326 1.00 0.00 C ATOM 7 CD LYS A 1 -9.459 6.630 -3.679 1.00 0.00 C ATOM 8 CE LYS A 1 -9.096 7.553 -4.846 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.639 7.805 -4.890 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.444 6.731 -0.317 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.986 5.111 -0.096 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.206 5.724 -1.664 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.206 5.147 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.875 6.130 -1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.985 7.221 -0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.120 8.228 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.453 7.753 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.751 5.802 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.445 6.198 -3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.419 7.103 -5.785 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.629 8.498 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.459 8.725 -5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.259 7.812 -3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.173 7.055 -5.439 1.00 0.00 H new ATOM 25 N LEU A 2 -8.937 2.881 -0.763 1.00 0.00 N ATOM 26 CA LEU A 2 -9.199 1.537 -1.320 1.00 0.00 C ATOM 27 C LEU A 2 -9.570 0.511 -0.201 1.00 0.00 C ATOM 28 O LEU A 2 -9.454 0.836 0.980 1.00 0.00 O ATOM 29 CB LEU A 2 -8.144 1.025 -2.344 1.00 0.00 C ATOM 30 CG LEU A 2 -7.664 1.905 -3.527 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.660 3.022 -3.244 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.001 0.997 -4.571 1.00 0.00 C ATOM 0 H LEU A 2 -8.445 2.854 0.130 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.086 1.646 -1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.257 0.751 -1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.542 0.106 -2.775 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.579 2.408 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.425 3.544 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.090 3.725 -2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.748 2.595 -2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.657 1.600 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.151 0.484 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.723 0.261 -4.924 1.00 0.00 H new ATOM 44 N PRO A 3 -10.117 -0.675 -0.545 1.00 0.00 N ATOM 45 CA PRO A 3 -10.692 -1.684 0.352 1.00 0.00 C ATOM 46 C PRO A 3 -9.819 -2.341 1.446 1.00 0.00 C ATOM 47 O PRO A 3 -8.582 -2.388 1.350 1.00 0.00 O ATOM 48 CB PRO A 3 -11.062 -2.838 -0.597 1.00 0.00 C ATOM 49 CG PRO A 3 -11.404 -2.157 -1.906 1.00 0.00 C ATOM 50 CD PRO A 3 -10.291 -1.127 -1.912 1.00 0.00 C ATOM 0 HA PRO A 3 -11.465 -1.159 0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.232 -3.535 -0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.907 -3.411 -0.215 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.361 -2.833 -2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.397 -1.708 -1.904 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.367 -1.561 -2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.544 -0.291 -2.564 1.00 0.00 H new ATOM 58 N PRO A 4 -10.487 -2.988 2.431 1.00 0.00 N ATOM 59 CA PRO A 4 -9.836 -3.862 3.399 1.00 0.00 C ATOM 60 C PRO A 4 -9.114 -4.958 2.599 1.00 0.00 C ATOM 61 O PRO A 4 -9.619 -5.449 1.588 1.00 0.00 O ATOM 62 CB PRO A 4 -10.925 -4.394 4.335 1.00 0.00 C ATOM 63 CG PRO A 4 -12.207 -4.226 3.526 1.00 0.00 C ATOM 64 CD PRO A 4 -11.925 -2.979 2.691 1.00 0.00 C ATOM 0 HA PRO A 4 -9.091 -3.363 4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.752 -5.437 4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.963 -3.831 5.267 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.405 -5.095 2.899 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.076 -4.092 4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.491 -2.997 1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.220 -2.076 3.226 1.00 0.00 H new ATOM 72 N GLY A 5 -7.918 -5.324 3.049 1.00 0.00 N ATOM 73 CA GLY A 5 -6.995 -6.165 2.293 1.00 0.00 C ATOM 74 C GLY A 5 -5.787 -5.342 1.849 1.00 0.00 C ATOM 75 O GLY A 5 -4.686 -5.887 1.879 1.00 0.00 O ATOM 0 H GLY A 5 -7.558 -5.042 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.668 -7.005 2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.500 -6.584 1.423 1.00 0.00 H new ATOM 79 N TRP A 6 -5.926 -4.042 1.511 1.00 0.00 N ATOM 80 CA TRP A 6 -4.726 -3.221 1.317 1.00 0.00 C ATOM 81 C TRP A 6 -4.024 -2.878 2.643 1.00 0.00 C ATOM 82 O TRP A 6 -4.674 -2.581 3.644 1.00 0.00 O ATOM 83 CB TRP A 6 -5.122 -1.956 0.595 1.00 0.00 C ATOM 84 CG TRP A 6 -5.589 -2.164 -0.810 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.841 -1.989 -1.273 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.760 -2.270 -1.994 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.858 -2.100 -2.647 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.588 -2.241 -3.154 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.373 -2.269 -2.190 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.065 -2.268 -4.455 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.841 -2.271 -3.483 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.671 -2.285 -4.618 1.00 0.00 C ATOM 0 H TRP A 6 -6.815 -3.562 1.373 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.011 -3.795 0.727 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.915 -1.464 1.159 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.270 -1.277 0.584 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.706 -1.791 -0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.705 -2.080 -3.215 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.710 -2.267 -1.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.721 -2.276 -5.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.769 -2.262 -3.613 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.239 -2.309 -5.608 1.00 0.00 H new ATOM 103 N GLU A 7 -2.687 -2.865 2.624 1.00 0.00 N ATOM 104 CA GLU A 7 -1.824 -2.532 3.769 1.00 0.00 C ATOM 105 C GLU A 7 -0.526 -1.861 3.269 1.00 0.00 C ATOM 106 O GLU A 7 -0.109 -2.104 2.139 1.00 0.00 O ATOM 107 CB GLU A 7 -1.554 -3.836 4.552 1.00 0.00 C ATOM 108 CG GLU A 7 -1.157 -3.681 6.028 1.00 0.00 C ATOM 109 CD GLU A 7 0.243 -3.109 6.243 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.249 -3.804 5.952 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.333 -1.925 6.642 1.00 0.00 O ATOM 0 H GLU A 7 -2.155 -3.093 1.784 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.306 -1.818 4.437 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.450 -4.455 4.503 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.761 -4.382 4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.882 -3.033 6.521 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.218 -4.655 6.513 1.00 0.00 H new ATOM 118 N LYS A 8 0.119 -1.024 4.092 1.00 0.00 N ATOM 119 CA LYS A 8 1.358 -0.296 3.770 1.00 0.00 C ATOM 120 C LYS A 8 2.493 -1.255 3.383 1.00 0.00 C ATOM 121 O LYS A 8 2.625 -2.354 3.924 1.00 0.00 O ATOM 122 CB LYS A 8 1.692 0.662 4.939 1.00 0.00 C ATOM 123 CG LYS A 8 3.151 1.143 5.091 1.00 0.00 C ATOM 124 CD LYS A 8 3.930 0.478 6.250 1.00 0.00 C ATOM 125 CE LYS A 8 4.093 -1.051 6.188 1.00 0.00 C ATOM 126 NZ LYS A 8 2.958 -1.801 6.790 1.00 0.00 N ATOM 0 H LYS A 8 -0.218 -0.827 5.034 1.00 0.00 H new ATOM 0 HA LYS A 8 1.218 0.320 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.059 1.544 4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.405 0.168 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.682 0.953 4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.150 2.222 5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.924 0.924 6.292 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.428 0.729 7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.204 -1.353 5.147 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.013 -1.330 6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.676 -2.573 6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.250 -2.197 7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.153 -1.158 6.932 1.00 0.00 H new ATOM 140 N ARG A 9 3.354 -0.845 2.450 1.00 0.00 N ATOM 141 CA ARG A 9 4.492 -1.630 1.969 1.00 0.00 C ATOM 142 C ARG A 9 5.672 -0.707 1.635 1.00 0.00 C ATOM 143 O ARG A 9 5.465 0.466 1.340 1.00 0.00 O ATOM 144 CB ARG A 9 3.978 -2.447 0.767 1.00 0.00 C ATOM 145 CG ARG A 9 4.639 -3.817 0.577 1.00 0.00 C ATOM 146 CD ARG A 9 4.625 -4.742 1.813 1.00 0.00 C ATOM 147 NE ARG A 9 3.387 -4.680 2.628 1.00 0.00 N ATOM 148 CZ ARG A 9 2.571 -5.665 2.973 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.616 -6.838 2.384 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.694 -5.508 3.935 1.00 0.00 N ATOM 0 H ARG A 9 3.277 0.065 1.997 1.00 0.00 H new ATOM 0 HA ARG A 9 4.878 -2.316 2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.904 -2.593 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.127 -1.861 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.139 -4.331 -0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.674 -3.662 0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.772 -5.770 1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.473 -4.488 2.448 1.00 0.00 H new ATOM 0 HE ARG A 9 3.129 -3.754 2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.292 -7.009 1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.975 -7.578 2.671 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.633 -4.618 4.429 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.073 -6.276 4.189 1.00 0.00 H new ATOM 164 N MET A 10 6.907 -1.212 1.729 1.00 0.00 N ATOM 165 CA MET A 10 8.117 -0.387 1.596 1.00 0.00 C ATOM 166 C MET A 10 9.167 -1.052 0.702 1.00 0.00 C ATOM 167 O MET A 10 9.438 -2.252 0.825 1.00 0.00 O ATOM 168 CB MET A 10 8.680 -0.077 2.992 1.00 0.00 C ATOM 169 CG MET A 10 9.710 1.061 2.988 1.00 0.00 C ATOM 170 SD MET A 10 10.525 1.254 4.594 1.00 0.00 S ATOM 171 CE MET A 10 11.094 2.968 4.464 1.00 0.00 C ATOM 0 H MET A 10 7.098 -2.200 1.899 1.00 0.00 H new ATOM 0 HA MET A 10 7.847 0.549 1.107 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.858 0.187 3.658 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.143 -0.976 3.398 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.461 0.866 2.223 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.216 1.995 2.719 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.224 3.385 5.463 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.045 2.996 3.932 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.356 3.556 3.919 1.00 0.00 H new ATOM 181 N PHE A 11 9.783 -0.258 -0.174 1.00 0.00 N ATOM 182 CA PHE A 11 10.833 -0.671 -1.096 1.00 0.00 C ATOM 183 C PHE A 11 12.234 -0.599 -0.475 1.00 0.00 C ATOM 184 O PHE A 11 12.905 0.439 -0.488 1.00 0.00 O ATOM 185 CB PHE A 11 10.755 0.205 -2.340 1.00 0.00 C ATOM 186 CG PHE A 11 9.500 -0.004 -3.155 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.355 -1.193 -3.897 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.519 1.003 -3.238 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.273 -1.342 -4.777 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.476 0.880 -4.168 1.00 0.00 C ATOM 191 CZ PHE A 11 7.351 -0.294 -4.929 1.00 0.00 C ATOM 0 H PHE A 11 9.552 0.732 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 11 10.669 -1.718 -1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.812 1.251 -2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.623 0.005 -2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.077 -1.989 -3.788 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.569 1.865 -2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.150 -2.258 -5.335 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.770 1.687 -4.299 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.540 -0.391 -5.636 1.00 0.00 H new ATOM 201 N ARG A 12 12.699 -1.738 0.052 1.00 0.00 N ATOM 202 CA ARG A 12 14.092 -1.901 0.479 1.00 0.00 C ATOM 203 C ARG A 12 14.999 -1.637 -0.735 1.00 0.00 C ATOM 204 O ARG A 12 14.628 -1.954 -1.865 1.00 0.00 O ATOM 205 CB ARG A 12 14.296 -3.317 1.053 1.00 0.00 C ATOM 206 CG ARG A 12 14.007 -3.454 2.560 1.00 0.00 C ATOM 207 CD ARG A 12 12.655 -2.924 3.078 1.00 0.00 C ATOM 208 NE ARG A 12 11.476 -3.441 2.356 1.00 0.00 N ATOM 209 CZ ARG A 12 10.998 -4.674 2.281 1.00 0.00 C ATOM 210 NH1 ARG A 12 11.562 -5.696 2.879 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.913 -4.871 1.572 1.00 0.00 N ATOM 0 H ARG A 12 12.123 -2.568 0.194 1.00 0.00 H new ATOM 0 HA ARG A 12 14.346 -1.193 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.653 -4.009 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.325 -3.624 0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.076 -4.510 2.821 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.800 -2.939 3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.560 -3.180 4.133 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.657 -1.836 3.012 1.00 0.00 H new ATOM 0 HE ARG A 12 10.948 -2.741 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.408 -5.560 3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.155 -6.627 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.464 -4.087 1.099 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.518 -5.808 1.493 1.00 0.00 H new ATOM 225 N SER A 13 16.162 -1.024 -0.485 1.00 0.00 N ATOM 226 CA SER A 13 17.171 -0.484 -1.427 1.00 0.00 C ATOM 227 C SER A 13 16.963 0.986 -1.833 1.00 0.00 C ATOM 228 O SER A 13 17.925 1.596 -2.292 1.00 0.00 O ATOM 229 CB SER A 13 17.406 -1.349 -2.679 1.00 0.00 C ATOM 230 OG SER A 13 16.312 -1.275 -3.566 1.00 0.00 O ATOM 0 H SER A 13 16.458 -0.874 0.480 1.00 0.00 H new ATOM 0 HA SER A 13 18.078 -0.524 -0.824 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.312 -1.018 -3.187 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.567 -2.385 -2.383 1.00 0.00 H new ATOM 0 HG SER A 13 15.578 -1.829 -3.227 1.00 0.00 H new ATOM 236 N ASN A 14 15.779 1.589 -1.618 1.00 0.00 N ATOM 237 CA ASN A 14 15.614 3.046 -1.788 1.00 0.00 C ATOM 238 C ASN A 14 14.752 3.736 -0.706 1.00 0.00 C ATOM 239 O ASN A 14 14.883 4.941 -0.514 1.00 0.00 O ATOM 240 CB ASN A 14 15.180 3.369 -3.238 1.00 0.00 C ATOM 241 CG ASN A 14 13.734 3.037 -3.591 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.862 3.055 -2.727 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.458 2.799 -4.873 1.00 0.00 N ATOM 0 H ASN A 14 14.932 1.098 -1.330 1.00 0.00 H new ATOM 0 HA ASN A 14 16.594 3.494 -1.624 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.342 4.432 -3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.834 2.827 -3.921 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.209 2.792 -5.563 1.00 0.00 H new ATOM 249 N GLY A 15 13.906 2.990 0.017 1.00 0.00 N ATOM 250 CA GLY A 15 13.098 3.474 1.141 1.00 0.00 C ATOM 251 C GLY A 15 11.746 4.074 0.746 1.00 0.00 C ATOM 252 O GLY A 15 11.046 4.612 1.600 1.00 0.00 O ATOM 0 H GLY A 15 13.761 1.998 -0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.926 2.647 1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.669 4.227 1.684 1.00 0.00 H new ATOM 256 N THR A 16 11.369 3.970 -0.533 1.00 0.00 N ATOM 257 CA THR A 16 10.044 4.347 -1.045 1.00 0.00 C ATOM 258 C THR A 16 8.958 3.516 -0.349 1.00 0.00 C ATOM 259 O THR A 16 9.218 2.431 0.167 1.00 0.00 O ATOM 260 CB THR A 16 10.002 4.171 -2.575 1.00 0.00 C ATOM 261 OG1 THR A 16 11.060 4.894 -3.147 1.00 0.00 O ATOM 262 CG2 THR A 16 8.702 4.585 -3.273 1.00 0.00 C ATOM 0 H THR A 16 11.990 3.613 -1.259 1.00 0.00 H new ATOM 0 HA THR A 16 9.852 5.397 -0.825 1.00 0.00 H new ATOM 0 HB THR A 16 10.082 3.095 -2.730 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.914 4.515 -2.849 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.795 4.415 -4.346 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.875 3.993 -2.882 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.511 5.642 -3.089 1.00 0.00 H new ATOM 270 N VAL A 17 7.718 3.994 -0.386 1.00 0.00 N ATOM 271 CA VAL A 17 6.554 3.402 0.281 1.00 0.00 C ATOM 272 C VAL A 17 5.423 3.309 -0.739 1.00 0.00 C ATOM 273 O VAL A 17 5.329 4.116 -1.663 1.00 0.00 O ATOM 274 CB VAL A 17 6.151 4.226 1.529 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.754 3.906 2.090 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.147 3.967 2.668 1.00 0.00 C ATOM 0 H VAL A 17 7.483 4.841 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 17 6.791 2.402 0.644 1.00 0.00 H new ATOM 0 HB VAL A 17 6.149 5.261 1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.560 4.531 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.001 4.104 1.327 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.710 2.856 2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.858 4.549 3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.143 2.907 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.147 4.261 2.350 1.00 0.00 H new ATOM 286 N TYR A 18 4.579 2.298 -0.561 1.00 0.00 N ATOM 287 CA TYR A 18 3.408 1.988 -1.370 1.00 0.00 C ATOM 288 C TYR A 18 2.413 1.201 -0.508 1.00 0.00 C ATOM 289 O TYR A 18 2.578 1.134 0.712 1.00 0.00 O ATOM 290 CB TYR A 18 3.842 1.251 -2.651 1.00 0.00 C ATOM 291 CG TYR A 18 4.443 -0.136 -2.512 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.700 -0.320 -1.903 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.785 -1.232 -3.101 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.311 -1.584 -1.901 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.381 -2.507 -3.083 1.00 0.00 C ATOM 296 CZ TYR A 18 5.656 -2.680 -2.504 1.00 0.00 C ATOM 297 OH TYR A 18 6.257 -3.899 -2.539 1.00 0.00 O ATOM 0 H TYR A 18 4.704 1.632 0.201 1.00 0.00 H new ATOM 0 HA TYR A 18 2.900 2.893 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.971 1.173 -3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.569 1.879 -3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.197 0.517 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.821 -1.094 -3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.278 -1.718 -1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.863 -3.352 -3.512 1.00 0.00 H new ATOM 0 HH TYR A 18 5.669 -4.541 -2.989 1.00 0.00 H new ATOM 307 N TYR A 19 1.376 0.615 -1.107 1.00 0.00 N ATOM 308 CA TYR A 19 0.452 -0.281 -0.426 1.00 0.00 C ATOM 309 C TYR A 19 0.283 -1.547 -1.268 1.00 0.00 C ATOM 310 O TYR A 19 0.428 -1.544 -2.493 1.00 0.00 O ATOM 311 CB TYR A 19 -0.895 0.411 -0.143 1.00 0.00 C ATOM 312 CG TYR A 19 -1.005 1.154 1.187 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.202 2.279 1.461 1.00 0.00 C ATOM 314 CD2 TYR A 19 -1.958 0.747 2.147 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.285 2.927 2.704 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.112 1.450 3.357 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.259 2.536 3.644 1.00 0.00 C ATOM 318 OH TYR A 19 -1.383 3.232 4.805 1.00 0.00 O ATOM 0 H TYR A 19 1.154 0.754 -2.093 1.00 0.00 H new ATOM 0 HA TYR A 19 0.860 -0.557 0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.092 1.119 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.682 -0.342 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.482 2.645 0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.577 -0.116 1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.400 3.728 2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.878 1.160 4.061 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.326 3.263 5.069 1.00 0.00 H new ATOM 328 N PHE A 20 -0.039 -2.633 -0.575 1.00 0.00 N ATOM 329 CA PHE A 20 -0.121 -3.991 -1.078 1.00 0.00 C ATOM 330 C PHE A 20 -1.389 -4.640 -0.555 1.00 0.00 C ATOM 331 O PHE A 20 -1.660 -4.607 0.646 1.00 0.00 O ATOM 332 CB PHE A 20 1.108 -4.751 -0.593 1.00 0.00 C ATOM 333 CG PHE A 20 1.191 -6.187 -1.075 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.811 -6.473 -2.306 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.639 -7.234 -0.309 1.00 0.00 C ATOM 336 CE1 PHE A 20 1.876 -7.797 -2.773 1.00 0.00 C ATOM 337 CE2 PHE A 20 0.726 -8.560 -0.769 1.00 0.00 C ATOM 338 CZ PHE A 20 1.338 -8.840 -2.001 1.00 0.00 C ATOM 0 H PHE A 20 -0.264 -2.580 0.419 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.150 -4.002 -2.168 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.001 -4.219 -0.921 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.116 -4.746 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.238 -5.673 -2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.150 -7.018 0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.339 -8.012 -3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.321 -9.365 -0.173 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.395 -9.858 -2.356 1.00 0.00 H new ATOM 348 N ASN A 21 -2.174 -5.212 -1.460 1.00 0.00 N ATOM 349 CA ASN A 21 -3.368 -5.941 -1.098 1.00 0.00 C ATOM 350 C ASN A 21 -3.006 -7.380 -0.727 1.00 0.00 C ATOM 351 O ASN A 21 -2.806 -8.216 -1.602 1.00 0.00 O ATOM 352 CB ASN A 21 -4.403 -5.832 -2.215 1.00 0.00 C ATOM 353 CG ASN A 21 -5.767 -6.217 -1.677 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.955 -7.321 -1.191 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.728 -5.315 -1.665 1.00 0.00 N ATOM 0 H ASN A 21 -1.995 -5.180 -2.464 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.829 -5.504 -0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.428 -4.814 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.129 -6.485 -3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.632 -5.538 -1.249 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.568 -4.394 -2.072 1.00 0.00 H new ATOM 362 N HIS A 22 -2.919 -7.685 0.570 1.00 0.00 N ATOM 363 CA HIS A 22 -2.581 -9.039 1.029 1.00 0.00 C ATOM 364 C HIS A 22 -3.707 -10.068 0.821 1.00 0.00 C ATOM 365 O HIS A 22 -3.487 -11.256 1.045 1.00 0.00 O ATOM 366 CB HIS A 22 -2.071 -8.988 2.474 1.00 0.00 C ATOM 367 CG HIS A 22 -3.097 -8.573 3.499 1.00 0.00 C ATOM 368 ND1 HIS A 22 -4.071 -9.399 4.055 1.00 0.00 N ATOM 369 CD2 HIS A 22 -3.206 -7.326 4.040 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.754 -8.629 4.915 1.00 0.00 C ATOM 371 NE2 HIS A 22 -4.259 -7.378 4.927 1.00 0.00 N ATOM 0 H HIS A 22 -3.077 -7.015 1.322 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.775 -9.406 0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.689 -9.973 2.743 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.231 -8.295 2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.589 -6.468 3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.586 -8.967 5.515 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.603 -6.603 5.494 1.00 0.00 H new ATOM 379 N ILE A 23 -4.876 -9.631 0.336 1.00 0.00 N ATOM 380 CA ILE A 23 -6.022 -10.478 -0.009 1.00 0.00 C ATOM 381 C ILE A 23 -6.078 -10.780 -1.523 1.00 0.00 C ATOM 382 O ILE A 23 -6.492 -11.875 -1.896 1.00 0.00 O ATOM 383 CB ILE A 23 -7.298 -9.813 0.569 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.309 -9.999 2.106 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.592 -10.327 -0.070 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.529 -9.417 2.834 1.00 0.00 C ATOM 0 H ILE A 23 -5.055 -8.641 0.167 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.928 -11.465 0.444 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.263 -8.751 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.251 -11.065 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.410 -9.540 2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.446 -9.821 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.574 -10.126 -1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.678 -11.401 0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.436 -9.602 3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.582 -8.343 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.436 -9.892 2.461 1.00 0.00 H new ATOM 398 N THR A 24 -5.634 -9.859 -2.396 1.00 0.00 N ATOM 399 CA THR A 24 -5.641 -10.043 -3.867 1.00 0.00 C ATOM 400 C THR A 24 -4.265 -10.130 -4.531 1.00 0.00 C ATOM 401 O THR A 24 -4.178 -10.485 -5.704 1.00 0.00 O ATOM 402 CB THR A 24 -6.387 -8.912 -4.583 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.652 -7.711 -4.536 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.793 -8.650 -4.043 1.00 0.00 C ATOM 0 H THR A 24 -5.256 -8.958 -2.103 1.00 0.00 H new ATOM 0 HA THR A 24 -6.140 -11.006 -3.976 1.00 0.00 H new ATOM 0 HB THR A 24 -6.494 -9.256 -5.612 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.148 -7.005 -5.001 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.252 -7.836 -4.603 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.398 -9.550 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.733 -8.377 -2.989 1.00 0.00 H new ATOM 412 N ASN A 25 -3.208 -9.764 -3.801 1.00 0.00 N ATOM 413 CA ASN A 25 -1.790 -9.669 -4.197 1.00 0.00 C ATOM 414 C ASN A 25 -1.440 -8.392 -4.988 1.00 0.00 C ATOM 415 O ASN A 25 -0.296 -8.222 -5.418 1.00 0.00 O ATOM 416 CB ASN A 25 -1.365 -10.948 -4.935 1.00 0.00 C ATOM 417 CG ASN A 25 0.072 -11.371 -4.666 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.339 -12.426 -4.116 1.00 0.00 O ATOM 419 ND2 ASN A 25 1.039 -10.559 -5.037 1.00 0.00 N ATOM 0 H ASN A 25 -3.329 -9.500 -2.823 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.210 -9.582 -3.278 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.032 -11.760 -4.646 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.493 -10.796 -6.007 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.012 -10.812 -4.864 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.816 -9.677 -5.497 1.00 0.00 H new ATOM 426 N ALA A 26 -2.417 -7.511 -5.209 1.00 0.00 N ATOM 427 CA ALA A 26 -2.201 -6.234 -5.905 1.00 0.00 C ATOM 428 C ALA A 26 -1.219 -5.280 -5.179 1.00 0.00 C ATOM 429 O ALA A 26 -0.999 -5.392 -3.974 1.00 0.00 O ATOM 430 CB ALA A 26 -3.561 -5.555 -6.110 1.00 0.00 C ATOM 0 H ALA A 26 -3.381 -7.659 -4.912 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.728 -6.458 -6.861 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.419 -4.605 -6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.203 -6.201 -6.709 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.028 -5.376 -5.141 1.00 0.00 H new ATOM 436 N SER A 27 -0.693 -4.278 -5.896 1.00 0.00 N ATOM 437 CA SER A 27 0.130 -3.179 -5.357 1.00 0.00 C ATOM 438 C SER A 27 -0.226 -1.851 -6.024 1.00 0.00 C ATOM 439 O SER A 27 -0.347 -1.803 -7.247 1.00 0.00 O ATOM 440 CB SER A 27 1.625 -3.419 -5.565 1.00 0.00 C ATOM 441 OG SER A 27 1.900 -3.777 -6.908 1.00 0.00 O ATOM 0 H SER A 27 -0.832 -4.205 -6.904 1.00 0.00 H new ATOM 0 HA SER A 27 -0.083 -3.141 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.181 -2.519 -5.304 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.966 -4.210 -4.897 1.00 0.00 H new ATOM 0 HG SER A 27 1.306 -3.279 -7.508 1.00 0.00 H new ATOM 447 N GLN A 28 -0.318 -0.779 -5.231 1.00 0.00 N ATOM 448 CA GLN A 28 -0.580 0.593 -5.682 1.00 0.00 C ATOM 449 C GLN A 28 0.202 1.551 -4.779 1.00 0.00 C ATOM 450 O GLN A 28 0.365 1.276 -3.594 1.00 0.00 O ATOM 451 CB GLN A 28 -2.102 0.849 -5.646 1.00 0.00 C ATOM 452 CG GLN A 28 -2.526 2.253 -6.126 1.00 0.00 C ATOM 453 CD GLN A 28 -4.021 2.351 -6.461 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.618 1.427 -6.987 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.697 3.456 -6.199 1.00 0.00 N ATOM 0 H GLN A 28 -0.208 -0.845 -4.219 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.249 0.753 -6.708 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.598 0.102 -6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.458 0.705 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.285 2.983 -5.353 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.944 2.519 -7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.229 4.248 -5.759 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.687 3.516 -6.436 1.00 0.00 H new ATOM 464 N PHE A 29 0.723 2.658 -5.322 1.00 0.00 N ATOM 465 CA PHE A 29 1.536 3.598 -4.534 1.00 0.00 C ATOM 466 C PHE A 29 0.673 4.552 -3.690 1.00 0.00 C ATOM 467 O PHE A 29 1.161 5.121 -2.716 1.00 0.00 O ATOM 468 CB PHE A 29 2.569 4.310 -5.417 1.00 0.00 C ATOM 469 CG PHE A 29 3.744 3.475 -5.938 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.708 2.062 -6.040 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.908 4.152 -6.360 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.773 1.366 -6.633 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.990 3.449 -6.920 1.00 0.00 C ATOM 474 CZ PHE A 29 5.914 2.056 -7.075 1.00 0.00 C ATOM 0 H PHE A 29 0.598 2.926 -6.298 1.00 0.00 H new ATOM 0 HA PHE A 29 2.106 3.021 -3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.046 4.729 -6.277 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.976 5.148 -4.851 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.856 1.518 -5.659 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.969 5.225 -6.251 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.715 0.294 -6.750 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.878 3.980 -7.230 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.730 1.516 -7.533 1.00 0.00 H new ATOM 484 N GLU A 30 -0.608 4.718 -4.044 1.00 0.00 N ATOM 485 CA GLU A 30 -1.583 5.410 -3.201 1.00 0.00 C ATOM 486 C GLU A 30 -1.792 4.617 -1.900 1.00 0.00 C ATOM 487 O GLU A 30 -1.627 3.400 -1.864 1.00 0.00 O ATOM 488 CB GLU A 30 -2.924 5.527 -3.941 1.00 0.00 C ATOM 489 CG GLU A 30 -3.882 6.563 -3.331 1.00 0.00 C ATOM 490 CD GLU A 30 -5.329 6.347 -3.774 1.00 0.00 C ATOM 491 OE1 GLU A 30 -5.575 6.067 -4.971 1.00 0.00 O ATOM 492 OE2 GLU A 30 -6.245 6.549 -2.940 1.00 0.00 O ATOM 0 H GLU A 30 -0.994 4.375 -4.923 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.209 6.407 -2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.732 5.791 -4.981 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.412 4.553 -3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.826 6.511 -2.244 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.562 7.564 -3.619 1.00 0.00 H new ATOM 499 N ARG A 31 -2.212 5.307 -0.840 1.00 0.00 N ATOM 500 CA ARG A 31 -2.636 4.722 0.431 1.00 0.00 C ATOM 501 C ARG A 31 -4.146 4.414 0.470 1.00 0.00 C ATOM 502 O ARG A 31 -4.951 5.349 0.487 1.00 0.00 O ATOM 503 CB ARG A 31 -2.346 5.720 1.561 1.00 0.00 C ATOM 504 CG ARG A 31 -0.911 6.254 1.745 1.00 0.00 C ATOM 505 CD ARG A 31 -0.858 7.724 2.213 1.00 0.00 C ATOM 506 NE ARG A 31 -1.889 8.045 3.227 1.00 0.00 N ATOM 507 CZ ARG A 31 -3.079 8.591 2.991 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.407 9.157 1.856 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.048 8.520 3.860 1.00 0.00 N ATOM 0 H ARG A 31 -2.268 6.325 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.086 3.788 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.000 6.580 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.643 5.250 2.498 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.390 5.630 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.373 6.161 0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.129 7.933 2.627 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.987 8.379 1.351 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.665 7.827 4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.732 9.196 1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.337 9.559 1.736 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.904 8.037 4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.951 8.948 3.653 1.00 0.00 H new ATOM 523 N PRO A 32 -4.601 3.149 0.497 1.00 0.00 N ATOM 524 CA PRO A 32 -6.005 2.851 0.770 1.00 0.00 C ATOM 525 C PRO A 32 -6.581 3.435 2.053 1.00 0.00 C ATOM 526 O PRO A 32 -7.712 3.923 2.021 1.00 0.00 O ATOM 527 CB PRO A 32 -6.090 1.339 0.730 1.00 0.00 C ATOM 528 CG PRO A 32 -5.328 1.195 -0.565 1.00 0.00 C ATOM 529 CD PRO A 32 -4.084 2.037 -0.296 1.00 0.00 C ATOM 0 HA PRO A 32 -6.631 3.339 0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.608 0.851 1.577 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.111 0.959 0.682 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.079 0.156 -0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.897 1.568 -1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.325 1.473 0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.623 2.382 -1.222 1.00 0.00 H new ATOM 537 N SER A 33 -5.790 3.438 3.129 1.00 0.00 N ATOM 538 CA SER A 33 -6.120 4.041 4.421 1.00 0.00 C ATOM 539 C SER A 33 -6.092 5.582 4.355 1.00 0.00 C ATOM 540 O SER A 33 -5.153 6.216 4.862 1.00 0.00 O ATOM 541 CB SER A 33 -5.172 3.483 5.497 1.00 0.00 C ATOM 542 OG SER A 33 -3.861 3.950 5.254 1.00 0.00 O ATOM 0 H SER A 33 -4.867 3.004 3.123 1.00 0.00 H new ATOM 0 HA SER A 33 -7.142 3.774 4.690 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.504 3.795 6.487 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.190 2.393 5.484 1.00 0.00 H new ATOM 0 HG SER A 33 -3.889 4.905 5.035 1.00 0.00 H new ATOM 548 N GLY A 34 -7.115 6.158 3.709 1.00 0.00 N ATOM 549 CA GLY A 34 -7.373 7.595 3.553 1.00 0.00 C ATOM 550 C GLY A 34 -6.963 8.128 2.186 1.00 0.00 C ATOM 551 O GLY A 34 -6.044 8.981 2.170 1.00 0.00 O ATOM 552 OXT GLY A 34 -7.556 7.671 1.186 1.00 0.00 O ATOM 0 H GLY A 34 -7.832 5.594 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.435 7.787 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.834 8.142 4.327 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 12.154 2.347 -5.340 1.00 0.00 C HETATM 558 C2 NAG A 101 11.558 3.236 -6.462 1.00 0.00 C HETATM 559 C3 NAG A 101 10.288 2.570 -7.032 1.00 0.00 C HETATM 560 C4 NAG A 101 10.615 1.158 -7.512 1.00 0.00 C HETATM 561 C5 NAG A 101 11.165 0.326 -6.361 1.00 0.00 C HETATM 562 C6 NAG A 101 11.515 -1.115 -6.732 1.00 0.00 C HETATM 563 C7 NAG A 101 11.043 5.637 -6.727 1.00 0.00 C HETATM 564 C8 NAG A 101 10.844 6.978 -6.005 1.00 0.00 C HETATM 565 N2 NAG A 101 11.257 4.577 -5.951 1.00 0.00 N HETATM 566 O3 NAG A 101 9.780 3.289 -8.185 1.00 0.00 O HETATM 567 O4 NAG A 101 9.381 0.602 -7.975 1.00 0.00 O HETATM 568 O5 NAG A 101 12.385 0.990 -5.846 1.00 0.00 O HETATM 569 O6 NAG A 101 12.220 -1.684 -5.619 1.00 0.00 O HETATM 570 O7 NAG A 101 10.977 5.529 -7.949 1.00 0.00 O HETATM 0 HO6 NAG A 101 11.679 -1.591 -4.807 1.00 0.00 H new HETATM 0 HO4 NAG A 101 8.872 1.289 -8.455 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.421 3.983 -8.446 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.209 4.705 -4.940 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.980 6.911 -5.344 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.732 7.211 -5.418 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.678 7.766 -6.740 1.00 0.00 H new HETATM 0 H62 NAG A 101 10.612 -1.686 -6.947 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.131 -1.141 -7.631 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.372 0.267 -5.615 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.369 1.169 -8.299 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.546 2.567 -6.233 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.291 3.339 -7.262 1.00 0.00 H new