USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 XYP C1B :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 1.25 K(o=2.4,f=-0.98) USER MOD Set 1.2: A 23 THR OG1 : rot -122:sc= 1.12 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 -130:sc= 0 (180deg=-0.0131) USER MOD Single : A 15 THR OG1 : rot 89:sc= 1.22 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 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.985 K(o=0.99,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.732 -2.127 3.328 1.00 0.00 N ATOM 2 CA LYS A 1 -10.734 -1.080 2.980 1.00 0.00 C ATOM 3 C LYS A 1 -10.065 -1.347 1.629 1.00 0.00 C ATOM 4 O LYS A 1 -10.321 -0.621 0.667 1.00 0.00 O ATOM 5 CB LYS A 1 -9.711 -0.847 4.119 1.00 0.00 C ATOM 6 CG LYS A 1 -8.600 0.151 3.740 1.00 0.00 C ATOM 7 CD LYS A 1 -7.635 0.406 4.903 1.00 0.00 C ATOM 8 CE LYS A 1 -6.445 1.233 4.402 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.544 1.609 5.522 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.160 -1.906 4.250 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.474 -2.155 2.600 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.261 -3.053 3.378 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.282 -0.145 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.236 -0.479 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.257 -1.800 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.044 -0.234 2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.050 1.094 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.148 0.935 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.287 -0.541 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.888 0.661 3.660 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.807 2.133 3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.748 2.168 5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.072 2.174 6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.181 0.748 5.979 1.00 0.00 H new ATOM 25 N LEU A 2 -9.161 -2.332 1.557 1.00 0.00 N ATOM 26 CA LEU A 2 -8.295 -2.580 0.399 1.00 0.00 C ATOM 27 C LEU A 2 -9.047 -3.317 -0.737 1.00 0.00 C ATOM 28 O LEU A 2 -9.869 -4.189 -0.430 1.00 0.00 O ATOM 29 CB LEU A 2 -7.058 -3.349 0.902 1.00 0.00 C ATOM 30 CG LEU A 2 -5.832 -3.322 -0.021 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.210 -1.925 -0.077 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.761 -4.273 0.510 1.00 0.00 C ATOM 0 H LEU A 2 -9.008 -2.993 2.319 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.976 -1.638 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.769 -2.940 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.342 -4.388 1.067 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.168 -3.619 -1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.344 -1.939 -0.739 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.945 -1.214 -0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.898 -1.625 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.894 -4.249 -0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.464 -3.963 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.160 -5.286 0.547 1.00 0.00 H new ATOM 44 N PRO A 3 -8.803 -3.013 -2.030 1.00 0.00 N ATOM 45 CA PRO A 3 -9.512 -3.658 -3.139 1.00 0.00 C ATOM 46 C PRO A 3 -9.146 -5.148 -3.315 1.00 0.00 C ATOM 47 O PRO A 3 -8.068 -5.573 -2.880 1.00 0.00 O ATOM 48 CB PRO A 3 -9.156 -2.866 -4.405 1.00 0.00 C ATOM 49 CG PRO A 3 -8.552 -1.566 -3.887 1.00 0.00 C ATOM 50 CD PRO A 3 -7.937 -1.967 -2.549 1.00 0.00 C ATOM 0 HA PRO A 3 -10.583 -3.648 -2.934 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.448 -3.412 -5.028 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.039 -2.677 -5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.801 -1.171 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.310 -0.792 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.917 -2.328 -2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.892 -1.118 -1.866 1.00 0.00 H new ATOM 58 N PRO A 4 -9.985 -5.941 -4.012 1.00 0.00 N ATOM 59 CA PRO A 4 -9.672 -7.322 -4.382 1.00 0.00 C ATOM 60 C PRO A 4 -8.343 -7.451 -5.145 1.00 0.00 C ATOM 61 O PRO A 4 -8.012 -6.621 -5.996 1.00 0.00 O ATOM 62 CB PRO A 4 -10.856 -7.811 -5.226 1.00 0.00 C ATOM 63 CG PRO A 4 -12.012 -6.938 -4.745 1.00 0.00 C ATOM 64 CD PRO A 4 -11.328 -5.602 -4.466 1.00 0.00 C ATOM 0 HA PRO A 4 -9.535 -7.931 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.671 -7.682 -6.292 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.056 -8.870 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.791 -6.844 -5.502 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.483 -7.346 -3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.295 -4.983 -5.363 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.868 -5.035 -3.707 1.00 0.00 H new ATOM 72 N GLY A 5 -7.574 -8.498 -4.837 1.00 0.00 N ATOM 73 CA GLY A 5 -6.285 -8.803 -5.468 1.00 0.00 C ATOM 74 C GLY A 5 -5.077 -7.984 -4.989 1.00 0.00 C ATOM 75 O GLY A 5 -3.953 -8.312 -5.374 1.00 0.00 O ATOM 0 H GLY A 5 -7.837 -9.177 -4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.067 -9.859 -5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.389 -8.660 -6.544 1.00 0.00 H new ATOM 79 N TRP A 6 -5.263 -6.932 -4.186 1.00 0.00 N ATOM 80 CA TRP A 6 -4.179 -6.211 -3.497 1.00 0.00 C ATOM 81 C TRP A 6 -3.850 -6.764 -2.101 1.00 0.00 C ATOM 82 O TRP A 6 -4.717 -7.309 -1.413 1.00 0.00 O ATOM 83 CB TRP A 6 -4.453 -4.703 -3.470 1.00 0.00 C ATOM 84 CG TRP A 6 -4.381 -4.027 -4.805 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.415 -3.943 -5.670 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.205 -3.587 -5.560 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.993 -3.385 -6.858 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.631 -3.182 -6.863 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.824 -3.471 -5.277 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.739 -2.701 -7.832 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.922 -2.960 -6.236 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.377 -2.578 -7.510 1.00 0.00 C ATOM 0 H TRP A 6 -6.187 -6.547 -3.990 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.278 -6.384 -4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.443 -4.536 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.736 -4.230 -2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.424 -4.266 -5.462 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.611 -3.152 -7.635 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.453 -3.779 -4.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.095 -2.428 -8.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.125 -2.862 -5.989 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.681 -2.191 -8.240 1.00 0.00 H new ATOM 103 N GLU A 7 -2.612 -6.565 -1.647 1.00 0.00 N ATOM 104 CA GLU A 7 -2.141 -6.839 -0.286 1.00 0.00 C ATOM 105 C GLU A 7 -1.058 -5.816 0.112 1.00 0.00 C ATOM 106 O GLU A 7 -0.276 -5.371 -0.735 1.00 0.00 O ATOM 107 CB GLU A 7 -1.604 -8.283 -0.220 1.00 0.00 C ATOM 108 CG GLU A 7 -1.415 -8.781 1.221 1.00 0.00 C ATOM 109 CD GLU A 7 -0.850 -10.213 1.268 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.186 -10.479 0.609 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.405 -11.065 2.004 1.00 0.00 O ATOM 0 H GLU A 7 -1.875 -6.191 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.964 -6.742 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.294 -8.947 -0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.651 -8.336 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.741 -8.108 1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.371 -8.751 1.743 1.00 0.00 H new ATOM 118 N LYS A 8 -0.987 -5.431 1.394 1.00 0.00 N ATOM 119 CA LYS A 8 0.103 -4.583 1.911 1.00 0.00 C ATOM 120 C LYS A 8 1.444 -5.318 1.968 1.00 0.00 C ATOM 121 O LYS A 8 1.509 -6.512 2.270 1.00 0.00 O ATOM 122 CB LYS A 8 -0.261 -3.957 3.265 1.00 0.00 C ATOM 123 CG LYS A 8 -1.195 -2.766 3.024 1.00 0.00 C ATOM 124 CD LYS A 8 -1.689 -2.092 4.309 1.00 0.00 C ATOM 125 CE LYS A 8 -0.560 -1.278 4.958 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.988 -0.671 6.244 1.00 0.00 N ATOM 0 H LYS A 8 -1.676 -5.694 2.099 1.00 0.00 H new ATOM 0 HA LYS A 8 0.229 -3.769 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.747 -4.695 3.903 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.640 -3.631 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.675 -2.027 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.057 -3.104 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.532 -1.439 4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.049 -2.847 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.301 -1.923 5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.239 -0.492 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.199 -0.130 6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.794 -0.036 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.271 -1.422 6.905 1.00 0.00 H new ATOM 140 N ARG A 9 2.522 -4.589 1.689 1.00 0.00 N ATOM 141 CA ARG A 9 3.898 -5.100 1.546 1.00 0.00 C ATOM 142 C ARG A 9 4.902 -4.072 2.094 1.00 0.00 C ATOM 143 O ARG A 9 4.547 -2.909 2.289 1.00 0.00 O ATOM 144 CB ARG A 9 4.097 -5.445 0.051 1.00 0.00 C ATOM 145 CG ARG A 9 5.286 -6.359 -0.282 1.00 0.00 C ATOM 146 CD ARG A 9 5.156 -7.793 0.257 1.00 0.00 C ATOM 147 NE ARG A 9 4.255 -8.631 -0.562 1.00 0.00 N ATOM 148 CZ ARG A 9 3.113 -9.186 -0.189 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.561 -10.128 -0.889 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.452 -8.856 0.876 1.00 0.00 N ATOM 0 H ARG A 9 2.466 -3.580 1.549 1.00 0.00 H new ATOM 0 HA ARG A 9 4.071 -6.003 2.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.187 -5.920 -0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.215 -4.514 -0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.405 -6.400 -1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.195 -5.913 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.143 -8.254 0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.784 -7.760 1.281 1.00 0.00 H new ATOM 0 HE ARG A 9 4.547 -8.801 -1.525 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.007 -10.455 -1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.680 -10.542 -0.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.807 -8.123 1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.577 -9.329 1.100 1.00 0.00 H new ATOM 164 N MET A 10 6.139 -4.475 2.389 1.00 0.00 N ATOM 165 CA MET A 10 7.112 -3.607 3.072 1.00 0.00 C ATOM 166 C MET A 10 8.568 -3.994 2.770 1.00 0.00 C ATOM 167 O MET A 10 8.924 -5.174 2.752 1.00 0.00 O ATOM 168 CB MET A 10 6.841 -3.644 4.590 1.00 0.00 C ATOM 169 CG MET A 10 7.635 -2.588 5.370 1.00 0.00 C ATOM 170 SD MET A 10 7.413 -2.644 7.169 1.00 0.00 S ATOM 171 CE MET A 10 8.428 -4.095 7.569 1.00 0.00 C ATOM 0 H MET A 10 6.497 -5.404 2.165 1.00 0.00 H new ATOM 0 HA MET A 10 6.982 -2.593 2.693 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.776 -3.493 4.767 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.090 -4.633 4.973 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.694 -2.711 5.145 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.346 -1.600 5.013 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.855 -4.778 8.197 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.715 -4.603 6.648 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.324 -3.777 8.102 1.00 0.00 H new ATOM 181 N PHE A 11 9.409 -2.982 2.544 1.00 0.00 N ATOM 182 CA PHE A 11 10.861 -3.101 2.396 1.00 0.00 C ATOM 183 C PHE A 11 11.640 -3.460 3.672 1.00 0.00 C ATOM 184 O PHE A 11 11.173 -3.200 4.784 1.00 0.00 O ATOM 185 CB PHE A 11 11.424 -1.851 1.701 1.00 0.00 C ATOM 186 CG PHE A 11 11.089 -1.751 0.225 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.784 -2.536 -0.715 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.086 -0.864 -0.215 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.476 -2.437 -2.084 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.783 -0.760 -1.584 1.00 0.00 C ATOM 191 CZ PHE A 11 10.476 -1.550 -2.519 1.00 0.00 C ATOM 0 H PHE A 11 9.084 -2.019 2.456 1.00 0.00 H new ATOM 0 HA PHE A 11 11.018 -3.975 1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.043 -0.965 2.209 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.508 -1.843 1.817 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.555 -3.216 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.548 -0.262 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.009 -3.043 -2.802 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.019 -0.074 -1.918 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.240 -1.475 -3.570 1.00 0.00 H new ATOM 201 N ALA A 12 12.860 -3.987 3.531 1.00 0.00 N ATOM 202 CA ALA A 12 13.736 -4.330 4.662 1.00 0.00 C ATOM 203 C ALA A 12 14.119 -3.119 5.546 1.00 0.00 C ATOM 204 O ALA A 12 14.436 -3.289 6.727 1.00 0.00 O ATOM 205 CB ALA A 12 14.984 -5.018 4.095 1.00 0.00 C ATOM 0 H ALA A 12 13.274 -4.190 2.621 1.00 0.00 H new ATOM 0 HA ALA A 12 13.189 -4.996 5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.655 -5.285 4.912 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.690 -5.919 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.495 -4.339 3.413 1.00 0.00 H new ATOM 211 N ASN A 13 14.060 -1.897 5.000 1.00 0.00 N ATOM 212 CA ASN A 13 14.276 -0.635 5.725 1.00 0.00 C ATOM 213 C ASN A 13 13.029 -0.105 6.480 1.00 0.00 C ATOM 214 O ASN A 13 13.108 0.938 7.134 1.00 0.00 O ATOM 215 CB ASN A 13 14.864 0.407 4.750 1.00 0.00 C ATOM 216 CG ASN A 13 13.945 0.806 3.602 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.722 0.712 3.704 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.530 1.295 2.518 1.00 0.00 N ATOM 0 H ASN A 13 13.854 -1.754 4.011 1.00 0.00 H new ATOM 0 HA ASN A 13 14.990 -0.834 6.524 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.126 1.302 5.314 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.790 0.010 4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.547 1.357 2.471 1.00 0.00 H new ATOM 224 N GLY A 14 11.882 -0.795 6.397 1.00 0.00 N ATOM 225 CA GLY A 14 10.626 -0.413 7.059 1.00 0.00 C ATOM 226 C GLY A 14 9.694 0.499 6.242 1.00 0.00 C ATOM 227 O GLY A 14 8.809 1.132 6.822 1.00 0.00 O ATOM 0 H GLY A 14 11.800 -1.655 5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.081 -1.321 7.317 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.868 0.090 7.995 1.00 0.00 H new ATOM 231 N THR A 15 9.856 0.572 4.915 1.00 0.00 N ATOM 232 CA THR A 15 9.033 1.410 4.021 1.00 0.00 C ATOM 233 C THR A 15 7.882 0.588 3.436 1.00 0.00 C ATOM 234 O THR A 15 8.115 -0.440 2.801 1.00 0.00 O ATOM 235 CB THR A 15 9.894 1.975 2.879 1.00 0.00 C ATOM 236 OG1 THR A 15 10.939 2.758 3.407 1.00 0.00 O ATOM 237 CG2 THR A 15 9.109 2.841 1.900 1.00 0.00 C ATOM 0 H THR A 15 10.574 0.043 4.420 1.00 0.00 H new ATOM 0 HA THR A 15 8.624 2.236 4.603 1.00 0.00 H new ATOM 0 HB THR A 15 10.275 1.110 2.336 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.719 2.190 3.580 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.778 3.206 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.313 2.249 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.674 3.688 2.431 1.00 0.00 H new ATOM 245 N VAL A 16 6.639 1.040 3.630 1.00 0.00 N ATOM 246 CA VAL A 16 5.413 0.296 3.285 1.00 0.00 C ATOM 247 C VAL A 16 4.913 0.705 1.894 1.00 0.00 C ATOM 248 O VAL A 16 4.980 1.874 1.506 1.00 0.00 O ATOM 249 CB VAL A 16 4.328 0.544 4.356 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.972 -0.086 4.016 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.760 -0.018 5.717 1.00 0.00 C ATOM 0 H VAL A 16 6.448 1.954 4.040 1.00 0.00 H new ATOM 0 HA VAL A 16 5.639 -0.770 3.262 1.00 0.00 H new ATOM 0 HB VAL A 16 4.213 1.627 4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.261 0.130 4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.603 0.329 3.078 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.087 -1.165 3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.978 0.170 6.453 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.927 -1.092 5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.682 0.468 6.035 1.00 0.00 H new ATOM 261 N TYR A 17 4.398 -0.274 1.150 1.00 0.00 N ATOM 262 CA TYR A 17 3.836 -0.136 -0.197 1.00 0.00 C ATOM 263 C TYR A 17 2.766 -1.231 -0.417 1.00 0.00 C ATOM 264 O TYR A 17 2.364 -1.937 0.514 1.00 0.00 O ATOM 265 CB TYR A 17 4.987 -0.218 -1.220 1.00 0.00 C ATOM 266 CG TYR A 17 5.705 -1.553 -1.350 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.386 -2.422 -2.413 1.00 0.00 C ATOM 268 CD2 TYR A 17 6.749 -1.889 -0.465 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.116 -3.611 -2.605 1.00 0.00 C ATOM 270 CE2 TYR A 17 7.491 -3.070 -0.662 1.00 0.00 C ATOM 271 CZ TYR A 17 7.186 -3.925 -1.742 1.00 0.00 C ATOM 272 OH TYR A 17 7.923 -5.049 -1.957 1.00 0.00 O ATOM 0 H TYR A 17 4.359 -1.236 1.487 1.00 0.00 H new ATOM 0 HA TYR A 17 3.343 0.828 -0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.589 0.049 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.726 0.540 -0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.577 -2.175 -3.084 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.981 -1.239 0.366 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.857 -4.281 -3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.294 -3.321 0.015 1.00 0.00 H new ATOM 0 HH TYR A 17 8.622 -5.118 -1.274 1.00 0.00 H new ATOM 282 N TYR A 18 2.274 -1.358 -1.649 1.00 0.00 N ATOM 283 CA TYR A 18 1.186 -2.253 -2.043 1.00 0.00 C ATOM 284 C TYR A 18 1.571 -3.223 -3.163 1.00 0.00 C ATOM 285 O TYR A 18 2.290 -2.850 -4.092 1.00 0.00 O ATOM 286 CB TYR A 18 -0.049 -1.422 -2.404 1.00 0.00 C ATOM 287 CG TYR A 18 -0.595 -0.638 -1.228 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.173 0.688 -1.003 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.520 -1.238 -0.356 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.658 1.408 0.104 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.038 -0.506 0.728 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.602 0.815 0.968 1.00 0.00 C ATOM 293 OH TYR A 18 -2.094 1.520 2.021 1.00 0.00 O ATOM 0 H TYR A 18 2.638 -0.817 -2.433 1.00 0.00 H new ATOM 0 HA TYR A 18 0.955 -2.890 -1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.206 -0.731 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.827 -2.083 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.525 1.153 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.832 -2.259 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.308 2.412 0.292 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.772 -0.957 1.379 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.734 0.966 2.515 1.00 0.00 H new ATOM 303 N PHE A 19 1.078 -4.459 -3.090 1.00 0.00 N ATOM 304 CA PHE A 19 1.383 -5.549 -4.017 1.00 0.00 C ATOM 305 C PHE A 19 0.159 -6.314 -4.540 1.00 0.00 C ATOM 306 O PHE A 19 -0.734 -6.660 -3.769 1.00 0.00 O ATOM 307 CB PHE A 19 2.493 -6.434 -3.434 1.00 0.00 C ATOM 308 CG PHE A 19 2.740 -7.747 -4.151 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.727 -7.821 -5.152 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.015 -8.903 -3.801 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.989 -9.040 -5.801 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.299 -10.129 -4.430 1.00 0.00 C ATOM 313 CZ PHE A 19 3.279 -10.197 -5.436 1.00 0.00 C ATOM 0 H PHE A 19 0.430 -4.740 -2.354 1.00 0.00 H new ATOM 0 HA PHE A 19 1.767 -5.100 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.422 -5.864 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.249 -6.651 -2.394 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.285 -6.937 -5.423 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.241 -8.848 -3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.736 -9.088 -6.580 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.763 -11.020 -4.139 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.486 -11.136 -5.927 1.00 0.00 H new ATOM 323 N ASN A 20 0.093 -6.560 -5.847 1.00 0.00 N ATOM 324 CA ASN A 20 -1.063 -7.149 -6.522 1.00 0.00 C ATOM 325 C ASN A 20 -0.813 -8.653 -6.737 1.00 0.00 C ATOM 326 O ASN A 20 -0.266 -9.050 -7.766 1.00 0.00 O ATOM 327 CB ASN A 20 -1.251 -6.362 -7.832 1.00 0.00 C ATOM 328 CG ASN A 20 -2.548 -6.587 -8.594 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.672 -6.178 -9.740 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.548 -7.243 -8.052 1.00 0.00 N ATOM 0 H ASN A 20 0.862 -6.350 -6.483 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.981 -7.079 -5.938 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.173 -5.299 -7.603 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.422 -6.606 -8.496 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.403 -7.401 -8.585 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.470 -7.595 -7.098 1.00 0.00 H new ATOM 337 N HIS A 21 -1.200 -9.509 -5.783 1.00 0.00 N ATOM 338 CA HIS A 21 -0.830 -10.941 -5.789 1.00 0.00 C ATOM 339 C HIS A 21 -1.442 -11.760 -6.944 1.00 0.00 C ATOM 340 O HIS A 21 -0.995 -12.877 -7.217 1.00 0.00 O ATOM 341 CB HIS A 21 -1.112 -11.573 -4.412 1.00 0.00 C ATOM 342 CG HIS A 21 -2.470 -12.217 -4.252 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.710 -13.593 -4.179 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.668 -11.566 -4.243 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.045 -13.735 -4.101 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.644 -12.533 -4.133 1.00 0.00 N ATOM 0 H HIS A 21 -1.776 -9.236 -4.986 1.00 0.00 H new ATOM 0 HA HIS A 21 0.242 -10.976 -5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.348 -12.325 -4.215 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.004 -10.801 -3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.822 -10.499 -4.309 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.562 -14.680 -4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.649 -12.365 -4.084 1.00 0.00 H new ATOM 354 N ILE A 22 -2.406 -11.184 -7.670 1.00 0.00 N ATOM 355 CA ILE A 22 -3.014 -11.759 -8.878 1.00 0.00 C ATOM 356 C ILE A 22 -2.114 -11.547 -10.114 1.00 0.00 C ATOM 357 O ILE A 22 -2.097 -12.382 -11.022 1.00 0.00 O ATOM 358 CB ILE A 22 -4.392 -11.086 -9.108 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.343 -11.168 -7.893 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.084 -11.622 -10.372 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.743 -12.578 -7.442 1.00 0.00 C ATOM 0 H ILE A 22 -2.798 -10.275 -7.426 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.135 -12.833 -8.736 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.168 -10.029 -9.250 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.870 -10.660 -7.052 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.251 -10.613 -8.130 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.046 -11.126 -10.498 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.457 -11.424 -11.242 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.240 -12.696 -10.274 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.411 -12.510 -6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.253 -13.090 -8.258 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.850 -13.138 -7.164 1.00 0.00 H new ATOM 373 N THR A 23 -1.356 -10.444 -10.150 1.00 0.00 N ATOM 374 CA THR A 23 -0.595 -9.950 -11.319 1.00 0.00 C ATOM 375 C THR A 23 0.920 -9.775 -11.135 1.00 0.00 C ATOM 376 O THR A 23 1.649 -9.582 -12.113 1.00 0.00 O ATOM 377 CB THR A 23 -1.219 -8.667 -11.900 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.747 -7.551 -11.179 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.748 -8.611 -11.876 1.00 0.00 C ATOM 0 H THR A 23 -1.247 -9.841 -9.334 1.00 0.00 H new ATOM 0 HA THR A 23 -0.684 -10.770 -12.032 1.00 0.00 H new ATOM 0 HB THR A 23 -0.918 -8.661 -12.948 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.506 -7.064 -10.796 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.084 -7.668 -12.307 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.152 -9.440 -12.457 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.099 -8.685 -10.847 1.00 0.00 H new ATOM 387 N ASN A 24 1.398 -9.842 -9.888 1.00 0.00 N ATOM 388 CA ASN A 24 2.752 -9.509 -9.424 1.00 0.00 C ATOM 389 C ASN A 24 3.172 -8.027 -9.598 1.00 0.00 C ATOM 390 O ASN A 24 4.349 -7.696 -9.422 1.00 0.00 O ATOM 391 CB ASN A 24 3.784 -10.529 -9.952 1.00 0.00 C ATOM 392 CG ASN A 24 3.437 -11.963 -9.585 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.313 -12.323 -8.422 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.310 -12.842 -10.556 1.00 0.00 N ATOM 0 H ASN A 24 0.806 -10.153 -9.118 1.00 0.00 H new ATOM 0 HA ASN A 24 2.727 -9.606 -8.339 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.851 -10.443 -11.036 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.768 -10.284 -9.551 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.109 -13.818 -10.337 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.412 -12.547 -11.527 1.00 0.00 H new ATOM 401 N ALA A 25 2.236 -7.120 -9.910 1.00 0.00 N ATOM 402 CA ALA A 25 2.472 -5.670 -9.898 1.00 0.00 C ATOM 403 C ALA A 25 2.681 -5.118 -8.469 1.00 0.00 C ATOM 404 O ALA A 25 2.291 -5.745 -7.479 1.00 0.00 O ATOM 405 CB ALA A 25 1.306 -4.960 -10.602 1.00 0.00 C ATOM 0 H ALA A 25 1.286 -7.374 -10.180 1.00 0.00 H new ATOM 0 HA ALA A 25 3.398 -5.472 -10.438 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.478 -3.884 -10.595 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.236 -5.310 -11.632 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.376 -5.182 -10.079 1.00 0.00 H new ATOM 411 N SER A 26 3.266 -3.923 -8.352 1.00 0.00 N ATOM 412 CA SER A 26 3.437 -3.209 -7.075 1.00 0.00 C ATOM 413 C SER A 26 3.485 -1.684 -7.242 1.00 0.00 C ATOM 414 O SER A 26 3.905 -1.175 -8.286 1.00 0.00 O ATOM 415 CB SER A 26 4.670 -3.713 -6.313 1.00 0.00 C ATOM 416 OG SER A 26 5.864 -3.534 -7.057 1.00 0.00 O ATOM 0 H SER A 26 3.641 -3.413 -9.152 1.00 0.00 H new ATOM 0 HA SER A 26 2.549 -3.432 -6.483 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.751 -3.183 -5.364 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.544 -4.770 -6.078 1.00 0.00 H new ATOM 0 HG SER A 26 6.626 -3.865 -6.537 1.00 0.00 H new ATOM 422 N GLN A 27 3.029 -0.950 -6.220 1.00 0.00 N ATOM 423 CA GLN A 27 2.965 0.518 -6.203 1.00 0.00 C ATOM 424 C GLN A 27 3.018 1.078 -4.769 1.00 0.00 C ATOM 425 O GLN A 27 2.576 0.424 -3.826 1.00 0.00 O ATOM 426 CB GLN A 27 1.698 0.986 -6.948 1.00 0.00 C ATOM 427 CG GLN A 27 0.371 0.653 -6.246 1.00 0.00 C ATOM 428 CD GLN A 27 -0.832 1.162 -7.039 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.008 0.884 -8.220 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.704 1.937 -6.431 1.00 0.00 N ATOM 0 H GLN A 27 2.685 -1.372 -5.358 1.00 0.00 H new ATOM 0 HA GLN A 27 3.842 0.910 -6.718 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.756 2.065 -7.090 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.690 0.534 -7.940 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.290 -0.426 -6.114 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.365 1.097 -5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.574 2.179 -5.449 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.510 2.296 -6.942 1.00 0.00 H new ATOM 439 N PHE A 28 3.537 2.297 -4.592 1.00 0.00 N ATOM 440 CA PHE A 28 3.564 2.991 -3.293 1.00 0.00 C ATOM 441 C PHE A 28 2.250 3.631 -2.811 1.00 0.00 C ATOM 442 O PHE A 28 1.894 3.536 -1.635 1.00 0.00 O ATOM 443 CB PHE A 28 4.796 3.907 -3.201 1.00 0.00 C ATOM 444 CG PHE A 28 4.738 4.960 -2.107 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.233 4.674 -0.819 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.169 6.221 -2.372 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.156 5.644 0.196 1.00 0.00 C ATOM 448 CE2 PHE A 28 4.086 7.187 -1.355 1.00 0.00 C ATOM 449 CZ PHE A 28 4.582 6.901 -0.071 1.00 0.00 C ATOM 0 H PHE A 28 3.954 2.837 -5.350 1.00 0.00 H new ATOM 0 HA PHE A 28 3.668 2.201 -2.549 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.678 3.288 -3.041 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.928 4.409 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.672 3.709 -0.611 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.795 6.446 -3.360 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.538 5.424 1.182 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.641 8.150 -1.560 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.523 7.645 0.710 1.00 0.00 H new ATOM 459 N GLU A 29 1.518 4.270 -3.727 1.00 0.00 N ATOM 460 CA GLU A 29 0.233 4.929 -3.446 1.00 0.00 C ATOM 461 C GLU A 29 -0.901 3.911 -3.203 1.00 0.00 C ATOM 462 O GLU A 29 -0.952 2.858 -3.845 1.00 0.00 O ATOM 463 CB GLU A 29 -0.080 5.908 -4.593 1.00 0.00 C ATOM 464 CG GLU A 29 -1.400 6.674 -4.409 1.00 0.00 C ATOM 465 CD GLU A 29 -1.636 7.780 -5.465 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.773 8.022 -6.347 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.709 8.430 -5.414 1.00 0.00 O ATOM 0 H GLU A 29 1.804 4.347 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 29 0.310 5.493 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.737 6.625 -4.680 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.119 5.354 -5.531 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.228 5.966 -4.448 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.412 7.125 -3.417 1.00 0.00 H new ATOM 474 N ARG A 30 -1.826 4.219 -2.282 1.00 0.00 N ATOM 475 CA ARG A 30 -2.904 3.306 -1.866 1.00 0.00 C ATOM 476 C ARG A 30 -3.842 2.916 -3.041 1.00 0.00 C ATOM 477 O ARG A 30 -4.316 3.819 -3.738 1.00 0.00 O ATOM 478 CB ARG A 30 -3.596 3.883 -0.617 1.00 0.00 C ATOM 479 CG ARG A 30 -4.810 3.080 -0.118 1.00 0.00 C ATOM 480 CD ARG A 30 -6.123 3.569 -0.748 1.00 0.00 C ATOM 481 NE ARG A 30 -7.010 2.450 -1.107 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.086 2.019 -0.480 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.847 1.148 -1.067 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.429 2.425 0.709 1.00 0.00 N ATOM 0 H ARG A 30 -1.848 5.117 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.488 2.343 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.865 3.946 0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.918 4.901 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.667 2.025 -0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.877 3.161 0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.637 4.230 -0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.901 4.157 -1.639 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.758 1.940 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.608 0.808 -1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.684 0.803 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.854 3.109 1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.273 2.059 1.149 1.00 0.00 H new ATOM 498 N PRO A 31 -4.126 1.615 -3.290 1.00 0.00 N ATOM 499 CA PRO A 31 -4.823 1.147 -4.497 1.00 0.00 C ATOM 500 C PRO A 31 -6.295 1.562 -4.606 1.00 0.00 C ATOM 501 O PRO A 31 -7.076 1.350 -3.674 1.00 0.00 O ATOM 502 CB PRO A 31 -4.711 -0.384 -4.490 1.00 0.00 C ATOM 503 CG PRO A 31 -3.510 -0.667 -3.599 1.00 0.00 C ATOM 504 CD PRO A 31 -3.582 0.463 -2.587 1.00 0.00 C ATOM 0 HA PRO A 31 -4.350 1.615 -5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.616 -0.848 -4.097 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.562 -0.777 -5.496 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.579 -1.645 -3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.575 -0.651 -4.160 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.216 0.189 -1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.594 0.686 -2.184 1.00 0.00 H new ATOM 512 N SER A 32 -6.702 2.076 -5.768 1.00 0.00 N ATOM 513 CA SER A 32 -8.113 2.362 -6.091 1.00 0.00 C ATOM 514 C SER A 32 -8.894 1.132 -6.583 1.00 0.00 C ATOM 515 O SER A 32 -10.110 1.053 -6.382 1.00 0.00 O ATOM 516 CB SER A 32 -8.198 3.461 -7.159 1.00 0.00 C ATOM 517 OG SER A 32 -7.668 4.683 -6.663 1.00 0.00 O ATOM 0 H SER A 32 -6.059 2.310 -6.524 1.00 0.00 H new ATOM 0 HA SER A 32 -8.573 2.687 -5.158 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.648 3.154 -8.049 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.236 3.604 -7.460 1.00 0.00 H new ATOM 0 HG SER A 32 -7.729 5.372 -7.358 1.00 0.00 H new ATOM 523 N GLY A 33 -8.209 0.175 -7.226 1.00 0.00 N ATOM 524 CA GLY A 33 -8.781 -1.053 -7.805 1.00 0.00 C ATOM 525 C GLY A 33 -7.933 -1.622 -8.941 1.00 0.00 C ATOM 526 O GLY A 33 -6.959 -2.347 -8.646 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.248 -1.328 -10.115 1.00 0.00 O ATOM 0 H GLY A 33 -7.200 0.236 -7.363 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.883 -1.805 -7.022 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.783 -0.841 -8.177 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.790 1.866 1.402 1.00 0.00 C HETATM 533 C2B XYP A 101 14.554 3.009 0.689 1.00 0.00 C HETATM 534 C3B XYP A 101 13.758 3.481 -0.538 1.00 0.00 C HETATM 535 C4B XYP A 101 13.462 2.293 -1.472 1.00 0.00 C HETATM 536 C5B XYP A 101 12.751 1.160 -0.711 1.00 0.00 C HETATM 537 O2B XYP A 101 14.733 4.122 1.602 1.00 0.00 O HETATM 538 O3B XYP A 101 14.523 4.478 -1.271 1.00 0.00 O HETATM 539 O4B XYP A 101 12.615 2.765 -2.554 1.00 0.00 O HETATM 540 O5B XYP A 101 13.562 0.763 0.462 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.416 2.022 -3.162 1.00 0.00 H new HETATM 0 HO3B XYP A 101 14.011 4.774 -2.053 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.218 4.843 1.148 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.763 1.489 -0.388 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.602 0.304 -1.369 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.399 1.897 -1.864 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.819 3.915 -0.194 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.528 2.640 0.369 1.00 0.00 H new