USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 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 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 1.72 K(o=1.9,f=-10!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 1 LYS N :NH3+ 167:sc= 2.37 (180deg=1.9) USER MOD Single : A 1 LYS NZ :NH3+ -115:sc= 2.36 (180deg=-0.599) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 2.47 (180deg=1.81) USER MOD Single : A 10 MET CE :methyl 166:sc= -0.183 (180deg=-0.591) USER MOD Single : A 15 THR OG1 : rot 67:sc= 2.05 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= -0.377 X(o=-0.38,f=-0.31) USER MOD Single : A 24 ASN : amide:sc= 0.224 K(o=0.22,f=-0.88) USER MOD Single : A 26 SER OG : rot 30:sc= 0.835 USER MOD Single : A 27 GLN : amide:sc= 0.713 K(o=0.71,f=-6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 NAG O3 : rot 18:sc= 0.958 USER MOD Single : A 101 NAG O4 : rot -72:sc= 0.48 USER MOD Single : A 101 NAG O6 : rot 35:sc= 0.175 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.563 3.518 -1.518 1.00 0.00 N ATOM 2 CA LYS A 1 -8.689 2.661 -1.945 1.00 0.00 C ATOM 3 C LYS A 1 -8.135 1.382 -2.581 1.00 0.00 C ATOM 4 O LYS A 1 -7.977 1.333 -3.794 1.00 0.00 O ATOM 5 CB LYS A 1 -9.599 3.434 -2.923 1.00 0.00 C ATOM 6 CG LYS A 1 -10.295 4.637 -2.254 1.00 0.00 C ATOM 7 CD LYS A 1 -10.527 5.857 -3.165 1.00 0.00 C ATOM 8 CE LYS A 1 -9.328 6.378 -3.983 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.095 6.617 -3.190 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.917 4.469 -1.291 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.113 3.106 -0.676 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.865 3.583 -2.286 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.295 2.382 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.005 3.785 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.354 2.758 -3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.258 4.307 -1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.697 4.952 -1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.326 5.607 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.890 6.676 -2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.103 5.660 -4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.616 7.309 -4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.870 7.632 -3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.246 6.301 -2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.305 6.085 -3.608 1.00 0.00 H new ATOM 25 N LEU A 2 -7.789 0.378 -1.761 1.00 0.00 N ATOM 26 CA LEU A 2 -7.107 -0.846 -2.211 1.00 0.00 C ATOM 27 C LEU A 2 -7.918 -1.585 -3.304 1.00 0.00 C ATOM 28 O LEU A 2 -9.034 -2.020 -3.013 1.00 0.00 O ATOM 29 CB LEU A 2 -6.893 -1.743 -0.971 1.00 0.00 C ATOM 30 CG LEU A 2 -6.212 -3.104 -1.220 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.865 -2.937 -1.910 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.030 -3.879 0.082 1.00 0.00 C ATOM 0 H LEU A 2 -7.976 0.393 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.149 -0.591 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.295 -1.189 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.863 -1.926 -0.510 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.871 -3.671 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.414 -3.916 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.007 -2.442 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.208 -2.333 -1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.547 -4.834 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.409 -3.301 0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.004 -4.057 0.539 1.00 0.00 H new ATOM 44 N PRO A 3 -7.379 -1.782 -4.526 1.00 0.00 N ATOM 45 CA PRO A 3 -8.063 -2.551 -5.570 1.00 0.00 C ATOM 46 C PRO A 3 -8.063 -4.074 -5.301 1.00 0.00 C ATOM 47 O PRO A 3 -7.164 -4.594 -4.635 1.00 0.00 O ATOM 48 CB PRO A 3 -7.339 -2.199 -6.876 1.00 0.00 C ATOM 49 CG PRO A 3 -5.945 -1.776 -6.419 1.00 0.00 C ATOM 50 CD PRO A 3 -6.213 -1.101 -5.082 1.00 0.00 C ATOM 0 HA PRO A 3 -9.121 -2.291 -5.609 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.296 -3.053 -7.552 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -7.846 -1.395 -7.410 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.278 -2.632 -6.313 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.477 -1.094 -7.129 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.353 -1.191 -4.418 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.406 -0.036 -5.212 1.00 0.00 H new ATOM 58 N PRO A 4 -9.043 -4.823 -5.849 1.00 0.00 N ATOM 59 CA PRO A 4 -9.207 -6.252 -5.585 1.00 0.00 C ATOM 60 C PRO A 4 -8.067 -7.084 -6.189 1.00 0.00 C ATOM 61 O PRO A 4 -7.725 -6.937 -7.361 1.00 0.00 O ATOM 62 CB PRO A 4 -10.570 -6.627 -6.177 1.00 0.00 C ATOM 63 CG PRO A 4 -10.779 -5.597 -7.285 1.00 0.00 C ATOM 64 CD PRO A 4 -10.107 -4.347 -6.723 1.00 0.00 C ATOM 0 HA PRO A 4 -9.169 -6.464 -4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.570 -7.644 -6.570 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.360 -6.575 -5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.322 -5.914 -8.222 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.837 -5.430 -7.487 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.706 -3.726 -7.524 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.820 -3.735 -6.172 1.00 0.00 H new ATOM 72 N GLY A 5 -7.480 -7.965 -5.371 1.00 0.00 N ATOM 73 CA GLY A 5 -6.342 -8.813 -5.733 1.00 0.00 C ATOM 74 C GLY A 5 -4.984 -8.283 -5.256 1.00 0.00 C ATOM 75 O GLY A 5 -4.008 -9.029 -5.317 1.00 0.00 O ATOM 0 H GLY A 5 -7.794 -8.111 -4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.498 -9.808 -5.316 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.316 -8.923 -6.817 1.00 0.00 H new ATOM 79 N TRP A 6 -4.913 -7.035 -4.770 1.00 0.00 N ATOM 80 CA TRP A 6 -3.711 -6.451 -4.171 1.00 0.00 C ATOM 81 C TRP A 6 -3.655 -6.710 -2.650 1.00 0.00 C ATOM 82 O TRP A 6 -4.650 -6.551 -1.947 1.00 0.00 O ATOM 83 CB TRP A 6 -3.656 -4.953 -4.499 1.00 0.00 C ATOM 84 CG TRP A 6 -3.140 -4.555 -5.852 1.00 0.00 C ATOM 85 CD1 TRP A 6 -1.928 -4.001 -6.079 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.804 -4.590 -7.153 1.00 0.00 C ATOM 87 NE1 TRP A 6 -1.788 -3.702 -7.418 1.00 0.00 N ATOM 88 CE2 TRP A 6 -2.931 -4.012 -8.123 1.00 0.00 C ATOM 89 CE3 TRP A 6 -5.067 -5.019 -7.611 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.282 -3.894 -9.477 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -5.443 -4.886 -8.961 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.551 -4.328 -9.896 1.00 0.00 C ATOM 0 H TRP A 6 -5.706 -6.394 -4.784 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.831 -6.933 -4.597 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.662 -4.549 -4.391 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.035 -4.467 -3.747 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.179 -3.819 -5.322 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.946 -3.303 -7.833 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -5.761 -5.459 -6.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.585 -3.475 -10.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.421 -5.214 -9.281 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.841 -4.234 -10.932 1.00 0.00 H new ATOM 103 N GLU A 7 -2.477 -7.087 -2.140 1.00 0.00 N ATOM 104 CA GLU A 7 -2.246 -7.583 -0.775 1.00 0.00 C ATOM 105 C GLU A 7 -1.017 -6.895 -0.132 1.00 0.00 C ATOM 106 O GLU A 7 -0.007 -6.687 -0.801 1.00 0.00 O ATOM 107 CB GLU A 7 -2.129 -9.114 -0.897 1.00 0.00 C ATOM 108 CG GLU A 7 -2.037 -9.887 0.425 1.00 0.00 C ATOM 109 CD GLU A 7 -0.619 -10.027 0.987 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.359 -10.046 0.201 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.507 -10.127 2.227 1.00 0.00 O ATOM 0 H GLU A 7 -1.619 -7.054 -2.691 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.063 -7.340 -0.096 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.993 -9.482 -1.451 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.246 -9.345 -1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.659 -9.387 1.167 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.455 -10.883 0.278 1.00 0.00 H new ATOM 118 N LYS A 8 -1.102 -6.490 1.148 1.00 0.00 N ATOM 119 CA LYS A 8 -0.102 -5.630 1.820 1.00 0.00 C ATOM 120 C LYS A 8 1.340 -6.177 1.859 1.00 0.00 C ATOM 121 O LYS A 8 1.566 -7.349 2.171 1.00 0.00 O ATOM 122 CB LYS A 8 -0.593 -5.202 3.225 1.00 0.00 C ATOM 123 CG LYS A 8 -0.220 -6.105 4.416 1.00 0.00 C ATOM 124 CD LYS A 8 -0.935 -7.467 4.443 1.00 0.00 C ATOM 125 CE LYS A 8 -0.065 -8.525 5.130 1.00 0.00 C ATOM 126 NZ LYS A 8 0.915 -9.090 4.173 1.00 0.00 N ATOM 0 H LYS A 8 -1.877 -6.753 1.756 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.025 -4.750 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.206 -4.203 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.680 -5.122 3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.856 -6.276 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.445 -5.574 5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.885 -7.374 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.164 -7.783 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.459 -8.080 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.695 -9.321 5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.670 -9.577 4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.436 -9.767 3.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.327 -8.323 3.605 1.00 0.00 H new ATOM 140 N ARG A 9 2.323 -5.290 1.661 1.00 0.00 N ATOM 141 CA ARG A 9 3.776 -5.538 1.701 1.00 0.00 C ATOM 142 C ARG A 9 4.541 -4.343 2.293 1.00 0.00 C ATOM 143 O ARG A 9 3.970 -3.279 2.530 1.00 0.00 O ATOM 144 CB ARG A 9 4.302 -5.764 0.272 1.00 0.00 C ATOM 145 CG ARG A 9 3.684 -6.888 -0.563 1.00 0.00 C ATOM 146 CD ARG A 9 3.849 -8.262 0.088 1.00 0.00 C ATOM 147 NE ARG A 9 2.874 -9.229 -0.433 1.00 0.00 N ATOM 148 CZ ARG A 9 2.968 -10.010 -1.496 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.034 -10.044 -2.262 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.942 -10.764 -1.788 1.00 0.00 N ATOM 0 H ARG A 9 2.114 -4.313 1.454 1.00 0.00 H new ATOM 0 HA ARG A 9 3.937 -6.415 2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.175 -4.833 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.374 -5.951 0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.623 -6.685 -0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.147 -6.899 -1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.859 -8.631 -0.091 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.730 -8.170 1.168 1.00 0.00 H new ATOM 0 HE ARG A 9 2.006 -9.309 0.097 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.836 -9.451 -2.047 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.060 -10.663 -3.072 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.106 -10.737 -1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.976 -11.380 -2.600 1.00 0.00 H new ATOM 164 N MET A 10 5.860 -4.503 2.443 1.00 0.00 N ATOM 165 CA MET A 10 6.769 -3.508 3.014 1.00 0.00 C ATOM 166 C MET A 10 8.185 -3.740 2.468 1.00 0.00 C ATOM 167 O MET A 10 8.717 -4.845 2.558 1.00 0.00 O ATOM 168 CB MET A 10 6.725 -3.627 4.546 1.00 0.00 C ATOM 169 CG MET A 10 7.371 -2.449 5.279 1.00 0.00 C ATOM 170 SD MET A 10 7.031 -2.526 7.061 1.00 0.00 S ATOM 171 CE MET A 10 7.456 -0.849 7.592 1.00 0.00 C ATOM 0 H MET A 10 6.339 -5.358 2.160 1.00 0.00 H new ATOM 0 HA MET A 10 6.466 -2.499 2.735 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.686 -3.714 4.864 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.228 -4.547 4.844 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.448 -2.457 5.110 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.992 -1.511 4.873 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.068 -0.676 8.596 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.540 -0.733 7.597 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.017 -0.127 6.903 1.00 0.00 H new ATOM 181 N PHE A 11 8.759 -2.718 1.824 1.00 0.00 N ATOM 182 CA PHE A 11 10.119 -2.730 1.281 1.00 0.00 C ATOM 183 C PHE A 11 11.169 -2.721 2.404 1.00 0.00 C ATOM 184 O PHE A 11 10.903 -2.254 3.510 1.00 0.00 O ATOM 185 CB PHE A 11 10.311 -1.515 0.365 1.00 0.00 C ATOM 186 CG PHE A 11 9.605 -1.602 -0.977 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.047 -2.532 -1.941 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.566 -0.708 -1.304 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.462 -2.560 -3.220 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.994 -0.729 -2.587 1.00 0.00 C ATOM 191 CZ PHE A 11 8.441 -1.651 -3.544 1.00 0.00 C ATOM 0 H PHE A 11 8.275 -1.835 1.662 1.00 0.00 H new ATOM 0 HA PHE A 11 10.256 -3.647 0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.957 -0.626 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.378 -1.377 0.189 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.838 -3.225 -1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.208 -0.005 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.797 -3.280 -3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.207 -0.033 -2.837 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.001 -1.662 -4.530 1.00 0.00 H new ATOM 201 N ALA A 12 12.401 -3.150 2.097 1.00 0.00 N ATOM 202 CA ALA A 12 13.507 -3.224 3.061 1.00 0.00 C ATOM 203 C ALA A 12 13.944 -1.864 3.650 1.00 0.00 C ATOM 204 O ALA A 12 14.608 -1.833 4.682 1.00 0.00 O ATOM 205 CB ALA A 12 14.687 -3.927 2.381 1.00 0.00 C ATOM 0 H ALA A 12 12.660 -3.459 1.160 1.00 0.00 H new ATOM 0 HA ALA A 12 13.148 -3.789 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.522 -3.994 3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.387 -4.930 2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.993 -3.358 1.503 1.00 0.00 H new ATOM 211 N ASN A 13 13.550 -0.745 3.030 1.00 0.00 N ATOM 212 CA ASN A 13 13.713 0.611 3.570 1.00 0.00 C ATOM 213 C ASN A 13 12.556 1.041 4.508 1.00 0.00 C ATOM 214 O ASN A 13 12.576 2.159 5.016 1.00 0.00 O ATOM 215 CB ASN A 13 13.896 1.591 2.389 1.00 0.00 C ATOM 216 CG ASN A 13 12.703 1.636 1.439 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.599 1.239 1.810 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.915 2.060 0.196 1.00 0.00 N ATOM 0 H ASN A 13 13.098 -0.757 2.116 1.00 0.00 H new ATOM 0 HA ASN A 13 14.600 0.625 4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.073 2.592 2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.786 1.307 1.827 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.842 2.383 -0.082 1.00 0.00 H new ATOM 224 N GLY A 14 11.542 0.185 4.709 1.00 0.00 N ATOM 225 CA GLY A 14 10.363 0.445 5.536 1.00 0.00 C ATOM 226 C GLY A 14 9.136 0.977 4.779 1.00 0.00 C ATOM 227 O GLY A 14 8.216 1.480 5.419 1.00 0.00 O ATOM 0 H GLY A 14 11.524 -0.741 4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.084 -0.479 6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.633 1.165 6.309 1.00 0.00 H new ATOM 231 N THR A 15 9.094 0.899 3.441 1.00 0.00 N ATOM 232 CA THR A 15 8.059 1.573 2.636 1.00 0.00 C ATOM 233 C THR A 15 6.923 0.604 2.346 1.00 0.00 C ATOM 234 O THR A 15 7.159 -0.444 1.748 1.00 0.00 O ATOM 235 CB THR A 15 8.661 2.115 1.331 1.00 0.00 C ATOM 236 OG1 THR A 15 9.732 2.964 1.651 1.00 0.00 O ATOM 237 CG2 THR A 15 7.695 2.891 0.437 1.00 0.00 C ATOM 0 H THR A 15 9.770 0.372 2.888 1.00 0.00 H new ATOM 0 HA THR A 15 7.663 2.418 3.199 1.00 0.00 H new ATOM 0 HB THR A 15 8.963 1.236 0.761 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.454 2.441 2.057 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.219 3.230 -0.457 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.866 2.244 0.149 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.310 3.754 0.980 1.00 0.00 H new ATOM 245 N VAL A 16 5.687 0.951 2.719 1.00 0.00 N ATOM 246 CA VAL A 16 4.545 0.027 2.641 1.00 0.00 C ATOM 247 C VAL A 16 3.806 0.238 1.325 1.00 0.00 C ATOM 248 O VAL A 16 3.568 1.363 0.893 1.00 0.00 O ATOM 249 CB VAL A 16 3.599 0.219 3.849 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.194 -0.381 3.665 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.219 -0.451 5.080 1.00 0.00 C ATOM 0 H VAL A 16 5.448 1.874 3.082 1.00 0.00 H new ATOM 0 HA VAL A 16 4.914 -0.998 2.675 1.00 0.00 H new ATOM 0 HB VAL A 16 3.482 1.297 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.600 -0.199 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.709 0.085 2.807 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.276 -1.455 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.558 -0.320 5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.355 -1.515 4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.186 0.005 5.294 1.00 0.00 H new ATOM 261 N TYR A 17 3.445 -0.883 0.697 1.00 0.00 N ATOM 262 CA TYR A 17 2.693 -0.940 -0.552 1.00 0.00 C ATOM 263 C TYR A 17 1.736 -2.132 -0.527 1.00 0.00 C ATOM 264 O TYR A 17 1.720 -2.915 0.420 1.00 0.00 O ATOM 265 CB TYR A 17 3.676 -1.051 -1.738 1.00 0.00 C ATOM 266 CG TYR A 17 4.574 -2.280 -1.752 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.729 -2.282 -0.949 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.294 -3.398 -2.573 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.624 -3.365 -0.982 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.188 -4.489 -2.616 1.00 0.00 C ATOM 271 CZ TYR A 17 6.367 -4.460 -1.836 1.00 0.00 C ATOM 272 OH TYR A 17 7.218 -5.522 -1.861 1.00 0.00 O ATOM 0 H TYR A 17 3.678 -1.807 1.060 1.00 0.00 H new ATOM 0 HA TYR A 17 2.104 -0.030 -0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.100 -1.037 -2.663 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.309 -0.164 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.930 -1.442 -0.300 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.393 -3.416 -3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.505 -3.360 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.973 -5.342 -3.242 1.00 0.00 H new ATOM 0 HH TYR A 17 6.892 -6.187 -2.502 1.00 0.00 H new ATOM 282 N TYR A 18 0.978 -2.301 -1.605 1.00 0.00 N ATOM 283 CA TYR A 18 0.124 -3.452 -1.855 1.00 0.00 C ATOM 284 C TYR A 18 0.526 -4.099 -3.181 1.00 0.00 C ATOM 285 O TYR A 18 0.906 -3.432 -4.143 1.00 0.00 O ATOM 286 CB TYR A 18 -1.352 -3.044 -1.781 1.00 0.00 C ATOM 287 CG TYR A 18 -1.761 -2.634 -0.381 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.227 -1.469 0.189 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.607 -3.453 0.388 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.362 -1.222 1.558 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.864 -3.138 1.728 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.176 -2.068 2.345 1.00 0.00 C ATOM 293 OH TYR A 18 -2.336 -1.834 3.675 1.00 0.00 O ATOM 0 H TYR A 18 0.942 -1.612 -2.356 1.00 0.00 H new ATOM 0 HA TYR A 18 0.259 -4.209 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.534 -2.217 -2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.974 -3.876 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.707 -0.757 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.060 -4.327 -0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.847 -0.389 2.012 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.587 -3.712 2.289 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.929 -2.514 4.058 1.00 0.00 H new ATOM 303 N PHE A 19 0.453 -5.423 -3.220 1.00 0.00 N ATOM 304 CA PHE A 19 0.976 -6.272 -4.280 1.00 0.00 C ATOM 305 C PHE A 19 -0.122 -7.161 -4.846 1.00 0.00 C ATOM 306 O PHE A 19 -0.704 -7.960 -4.115 1.00 0.00 O ATOM 307 CB PHE A 19 2.093 -7.101 -3.652 1.00 0.00 C ATOM 308 CG PHE A 19 2.776 -8.089 -4.566 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.234 -9.375 -4.757 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.002 -7.747 -5.157 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.935 -10.331 -5.511 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.701 -8.696 -5.913 1.00 0.00 C ATOM 313 CZ PHE A 19 4.170 -9.989 -6.091 1.00 0.00 C ATOM 0 H PHE A 19 0.005 -5.959 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 19 1.355 -5.681 -5.114 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.847 -6.420 -3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.681 -7.646 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.278 -9.627 -4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.406 -6.754 -5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.528 -11.322 -5.644 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.649 -8.436 -6.361 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.712 -10.719 -6.674 1.00 0.00 H new ATOM 323 N ASN A 20 -0.408 -7.026 -6.139 1.00 0.00 N ATOM 324 CA ASN A 20 -1.304 -7.916 -6.856 1.00 0.00 C ATOM 325 C ASN A 20 -0.715 -9.330 -6.898 1.00 0.00 C ATOM 326 O ASN A 20 0.176 -9.603 -7.700 1.00 0.00 O ATOM 327 CB ASN A 20 -1.581 -7.361 -8.254 1.00 0.00 C ATOM 328 CG ASN A 20 -2.700 -8.134 -8.925 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.617 -9.340 -9.093 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.791 -7.495 -9.291 1.00 0.00 N ATOM 0 H ASN A 20 -0.017 -6.285 -6.721 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.259 -7.978 -6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.850 -6.307 -8.186 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.677 -7.420 -8.860 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.565 -8.008 -9.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.863 -6.487 -9.152 1.00 0.00 H new ATOM 337 N HIS A 21 -1.196 -10.242 -6.051 1.00 0.00 N ATOM 338 CA HIS A 21 -0.660 -11.608 -6.012 1.00 0.00 C ATOM 339 C HIS A 21 -1.115 -12.495 -7.186 1.00 0.00 C ATOM 340 O HIS A 21 -0.769 -13.674 -7.219 1.00 0.00 O ATOM 341 CB HIS A 21 -0.935 -12.233 -4.642 1.00 0.00 C ATOM 342 CG HIS A 21 -2.400 -12.439 -4.352 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.158 -11.636 -3.505 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.207 -13.386 -4.915 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.408 -12.109 -3.577 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.472 -13.160 -4.417 1.00 0.00 N ATOM 0 H HIS A 21 -1.950 -10.064 -5.387 1.00 0.00 H new ATOM 0 HA HIS A 21 0.419 -11.539 -6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.423 -13.194 -4.582 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.507 -11.595 -3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.913 -14.158 -5.611 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.250 -11.704 -3.036 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.310 -13.695 -4.645 1.00 0.00 H new ATOM 354 N ILE A 22 -1.869 -11.943 -8.145 1.00 0.00 N ATOM 355 CA ILE A 22 -2.295 -12.608 -9.382 1.00 0.00 C ATOM 356 C ILE A 22 -1.355 -12.223 -10.546 1.00 0.00 C ATOM 357 O ILE A 22 -1.099 -13.051 -11.417 1.00 0.00 O ATOM 358 CB ILE A 22 -3.779 -12.267 -9.706 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.690 -12.263 -8.447 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.313 -13.257 -10.759 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.137 -11.820 -8.702 1.00 0.00 C ATOM 0 H ILE A 22 -2.212 -10.985 -8.078 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.231 -13.687 -9.243 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.803 -11.252 -10.102 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.702 -13.266 -8.021 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.249 -11.604 -7.699 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.352 -13.020 -10.987 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.715 -13.180 -11.667 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.250 -14.273 -10.368 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.696 -11.849 -7.767 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.142 -10.804 -9.097 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.601 -12.492 -9.424 1.00 0.00 H new ATOM 373 N THR A 23 -0.810 -10.994 -10.551 1.00 0.00 N ATOM 374 CA THR A 23 0.034 -10.459 -11.640 1.00 0.00 C ATOM 375 C THR A 23 1.461 -10.079 -11.231 1.00 0.00 C ATOM 376 O THR A 23 2.319 -9.970 -12.106 1.00 0.00 O ATOM 377 CB THR A 23 -0.607 -9.219 -12.287 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.588 -8.131 -11.388 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.052 -9.441 -12.739 1.00 0.00 C ATOM 0 H THR A 23 -0.944 -10.332 -9.787 1.00 0.00 H new ATOM 0 HA THR A 23 0.102 -11.291 -12.341 1.00 0.00 H new ATOM 0 HB THR A 23 -0.009 -9.009 -13.174 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.997 -7.348 -11.813 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.438 -8.525 -13.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.084 -10.244 -13.475 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.665 -9.712 -11.879 1.00 0.00 H new ATOM 387 N ASN A 24 1.728 -9.898 -9.930 1.00 0.00 N ATOM 388 CA ASN A 24 2.935 -9.348 -9.296 1.00 0.00 C ATOM 389 C ASN A 24 3.014 -7.804 -9.306 1.00 0.00 C ATOM 390 O ASN A 24 4.001 -7.255 -8.817 1.00 0.00 O ATOM 391 CB ASN A 24 4.239 -10.000 -9.807 1.00 0.00 C ATOM 392 CG ASN A 24 4.200 -11.520 -9.811 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.515 -12.174 -8.829 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.817 -12.112 -10.924 1.00 0.00 N ATOM 0 H ASN A 24 1.037 -10.158 -9.227 1.00 0.00 H new ATOM 0 HA ASN A 24 2.834 -9.625 -8.247 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.439 -9.648 -10.819 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.069 -9.668 -9.184 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.781 -13.130 -10.974 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.557 -11.552 -11.736 1.00 0.00 H new ATOM 401 N ALA A 25 2.013 -7.084 -9.840 1.00 0.00 N ATOM 402 CA ALA A 25 2.065 -5.618 -9.881 1.00 0.00 C ATOM 403 C ALA A 25 1.977 -4.992 -8.471 1.00 0.00 C ATOM 404 O ALA A 25 1.044 -5.263 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 0.923 -5.115 -10.773 1.00 0.00 C ATOM 0 H ALA A 25 1.169 -7.490 -10.244 1.00 0.00 H new ATOM 0 HA ALA A 25 3.027 -5.312 -10.293 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.947 -4.026 -10.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.041 -5.519 -11.778 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.032 -5.442 -10.361 1.00 0.00 H new ATOM 411 N SER A 26 2.899 -4.080 -8.142 1.00 0.00 N ATOM 412 CA SER A 26 3.038 -3.462 -6.815 1.00 0.00 C ATOM 413 C SER A 26 2.696 -1.971 -6.851 1.00 0.00 C ATOM 414 O SER A 26 3.324 -1.233 -7.613 1.00 0.00 O ATOM 415 CB SER A 26 4.481 -3.636 -6.330 1.00 0.00 C ATOM 416 OG SER A 26 5.358 -2.996 -7.240 1.00 0.00 O ATOM 0 H SER A 26 3.590 -3.740 -8.811 1.00 0.00 H new ATOM 0 HA SER A 26 2.342 -3.954 -6.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.597 -3.209 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.727 -4.695 -6.253 1.00 0.00 H new ATOM 0 HG SER A 26 4.902 -2.232 -7.651 1.00 0.00 H new ATOM 422 N GLN A 27 1.750 -1.522 -6.016 1.00 0.00 N ATOM 423 CA GLN A 27 1.315 -0.125 -5.964 1.00 0.00 C ATOM 424 C GLN A 27 1.048 0.341 -4.522 1.00 0.00 C ATOM 425 O GLN A 27 0.632 -0.428 -3.658 1.00 0.00 O ATOM 426 CB GLN A 27 0.078 0.026 -6.876 1.00 0.00 C ATOM 427 CG GLN A 27 -0.429 1.465 -7.077 1.00 0.00 C ATOM 428 CD GLN A 27 0.669 2.425 -7.530 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.388 2.989 -6.718 1.00 0.00 O ATOM 430 NE2 GLN A 27 0.855 2.628 -8.819 1.00 0.00 N ATOM 0 H GLN A 27 1.263 -2.125 -5.353 1.00 0.00 H new ATOM 0 HA GLN A 27 2.110 0.525 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.315 -0.396 -7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.733 -0.571 -6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.230 1.463 -7.816 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.858 1.827 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.258 2.160 -9.500 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.596 3.253 -9.135 1.00 0.00 H new ATOM 439 N PHE A 28 1.249 1.635 -4.273 1.00 0.00 N ATOM 440 CA PHE A 28 1.083 2.310 -2.980 1.00 0.00 C ATOM 441 C PHE A 28 -0.388 2.602 -2.614 1.00 0.00 C ATOM 442 O PHE A 28 -0.663 3.301 -1.633 1.00 0.00 O ATOM 443 CB PHE A 28 1.941 3.582 -2.991 1.00 0.00 C ATOM 444 CG PHE A 28 3.396 3.308 -3.316 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.196 2.614 -2.390 1.00 0.00 C ATOM 446 CD2 PHE A 28 3.938 3.689 -4.558 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.530 2.307 -2.700 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.279 3.391 -4.863 1.00 0.00 C ATOM 449 CZ PHE A 28 6.078 2.702 -3.932 1.00 0.00 C ATOM 0 H PHE A 28 1.548 2.278 -5.006 1.00 0.00 H new ATOM 0 HA PHE A 28 1.422 1.635 -2.194 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.536 4.281 -3.722 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.876 4.067 -2.017 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.782 2.317 -1.438 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.324 4.210 -5.277 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.137 1.766 -1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.696 3.692 -5.813 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.109 2.478 -4.164 1.00 0.00 H new ATOM 459 N GLU A 29 -1.348 2.133 -3.423 1.00 0.00 N ATOM 460 CA GLU A 29 -2.773 2.325 -3.164 1.00 0.00 C ATOM 461 C GLU A 29 -3.253 1.396 -2.038 1.00 0.00 C ATOM 462 O GLU A 29 -3.356 0.183 -2.212 1.00 0.00 O ATOM 463 CB GLU A 29 -3.581 2.241 -4.468 1.00 0.00 C ATOM 464 CG GLU A 29 -5.015 2.787 -4.323 1.00 0.00 C ATOM 465 CD GLU A 29 -5.145 4.276 -3.936 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.139 5.018 -3.837 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.274 4.685 -3.575 1.00 0.00 O ATOM 0 H GLU A 29 -1.153 1.609 -4.276 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.948 3.334 -2.790 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.062 2.800 -5.247 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.625 1.202 -4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.537 2.632 -5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.533 2.192 -3.571 1.00 0.00 H new ATOM 474 N ARG A 30 -3.563 1.998 -0.880 1.00 0.00 N ATOM 475 CA ARG A 30 -3.834 1.324 0.395 1.00 0.00 C ATOM 476 C ARG A 30 -5.307 1.403 0.846 1.00 0.00 C ATOM 477 O ARG A 30 -6.054 2.219 0.308 1.00 0.00 O ATOM 478 CB ARG A 30 -2.826 1.809 1.459 1.00 0.00 C ATOM 479 CG ARG A 30 -2.999 3.209 2.075 1.00 0.00 C ATOM 480 CD ARG A 30 -2.517 4.385 1.207 1.00 0.00 C ATOM 481 NE ARG A 30 -3.612 4.994 0.434 1.00 0.00 N ATOM 482 CZ ARG A 30 -3.617 5.421 -0.817 1.00 0.00 C ATOM 483 NH1 ARG A 30 -2.604 5.329 -1.637 1.00 0.00 N ATOM 484 NH2 ARG A 30 -4.728 5.881 -1.319 1.00 0.00 N ATOM 0 H ARG A 30 -3.634 3.013 -0.805 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.682 0.255 0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.839 1.087 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.832 1.768 1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.055 3.358 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.462 3.237 3.023 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.061 5.142 1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.743 4.036 0.523 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.493 5.102 0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.732 4.903 -1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.686 5.683 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.573 5.907 -0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.752 6.215 -2.282 1.00 0.00 H new ATOM 498 N PRO A 31 -5.776 0.523 1.756 1.00 0.00 N ATOM 499 CA PRO A 31 -7.122 0.551 2.338 1.00 0.00 C ATOM 500 C PRO A 31 -7.532 1.896 2.958 1.00 0.00 C ATOM 501 O PRO A 31 -6.713 2.789 3.161 1.00 0.00 O ATOM 502 CB PRO A 31 -7.135 -0.554 3.404 1.00 0.00 C ATOM 503 CG PRO A 31 -6.094 -1.541 2.889 1.00 0.00 C ATOM 504 CD PRO A 31 -5.052 -0.620 2.274 1.00 0.00 C ATOM 0 HA PRO A 31 -7.851 0.396 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.872 -0.168 4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.118 -1.015 3.495 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.677 -2.148 3.692 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.514 -2.229 2.155 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.318 -0.311 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.505 -1.127 1.479 1.00 0.00 H new ATOM 512 N SER A 32 -8.822 2.002 3.294 1.00 0.00 N ATOM 513 CA SER A 32 -9.497 3.121 3.983 1.00 0.00 C ATOM 514 C SER A 32 -9.525 4.479 3.261 1.00 0.00 C ATOM 515 O SER A 32 -10.501 5.209 3.413 1.00 0.00 O ATOM 516 CB SER A 32 -8.963 3.282 5.412 1.00 0.00 C ATOM 517 OG SER A 32 -9.093 2.064 6.120 1.00 0.00 O ATOM 0 H SER A 32 -9.478 1.252 3.077 1.00 0.00 H new ATOM 0 HA SER A 32 -10.543 2.815 3.989 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.917 3.586 5.385 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.511 4.071 5.927 1.00 0.00 H new ATOM 0 HG SER A 32 -8.748 2.176 7.030 1.00 0.00 H new ATOM 523 N GLY A 33 -8.507 4.807 2.459 1.00 0.00 N ATOM 524 CA GLY A 33 -8.404 6.046 1.681 1.00 0.00 C ATOM 525 C GLY A 33 -7.373 5.922 0.576 1.00 0.00 C ATOM 526 O GLY A 33 -7.728 6.084 -0.610 1.00 0.00 O ATOM 527 OXT GLY A 33 -6.216 5.573 0.874 1.00 0.00 O ATOM 0 H GLY A 33 -7.702 4.194 2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.375 6.288 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.135 6.870 2.341 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 11.991 1.724 -0.878 1.00 0.00 C HETATM 533 C2 NAG A 101 11.441 2.938 -1.661 1.00 0.00 C HETATM 534 C3 NAG A 101 10.456 2.351 -2.687 1.00 0.00 C HETATM 535 C4 NAG A 101 11.247 1.478 -3.654 1.00 0.00 C HETATM 536 C5 NAG A 101 11.925 0.319 -2.913 1.00 0.00 C HETATM 537 C6 NAG A 101 12.813 -0.560 -3.793 1.00 0.00 C HETATM 538 C7 NAG A 101 10.511 5.159 -1.163 1.00 0.00 C HETATM 539 C8 NAG A 101 9.951 6.096 -0.082 1.00 0.00 C HETATM 540 N2 NAG A 101 10.801 3.917 -0.781 1.00 0.00 N HETATM 541 O3 NAG A 101 9.804 3.377 -3.478 1.00 0.00 O HETATM 542 O4 NAG A 101 10.298 0.970 -4.596 1.00 0.00 O HETATM 543 O5 NAG A 101 12.744 0.863 -1.796 1.00 0.00 O HETATM 544 O6 NAG A 101 14.029 0.153 -4.054 1.00 0.00 O HETATM 545 O7 NAG A 101 10.660 5.513 -2.331 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.272 0.685 -3.267 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.739 0.292 -4.163 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.312 4.212 -3.413 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.566 3.634 0.170 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.023 5.682 0.313 1.00 0.00 H new HETATM 0 H82 NAG A 101 10.677 6.195 0.725 1.00 0.00 H new HETATM 0 H81 NAG A 101 9.755 7.076 -0.516 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.026 -1.505 -3.294 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.305 -0.800 -4.727 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.119 -0.320 -2.552 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.035 2.051 -4.143 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.695 1.798 -2.137 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.242 3.491 -2.151 1.00 0.00 H new