USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 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 ASNHD22 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 2.34 K(o=3.1,f=-5.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.762 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 2.71 (180deg=2.71) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 1.78 (180deg=1.69) USER MOD Single : A 8 LYS NZ :NH3+ 142:sc= 1.3 (180deg=0.532) USER MOD Single : A 10 MET CE :methyl 178:sc= 0 (180deg=-0.00571) USER MOD Single : A 15 THR OG1 : rot 28:sc= 1.16 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0341 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.036) USER MOD Single : A 24 ASN : amide:sc= 0.844 K(o=0.84,f=-0.12) USER MOD Single : A 26 SER OG : rot 35:sc= 0.333 USER MOD Single : A 27 GLN : amide:sc= 0.998 K(o=1,f=-0.077) USER MOD Single : A 32 SER OG : rot 180:sc= 0.00763 USER MOD Single : A 101 NAG O3 : rot 17:sc= 1.15 USER MOD Single : A 101 NAG O4 : rot -77:sc= 0.113 USER MOD Single : A 101 NAG O6 : rot 28:sc= 0.155 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.761 1.910 -1.597 1.00 0.00 N ATOM 2 CA LYS A 1 -8.733 0.828 -1.874 1.00 0.00 C ATOM 3 C LYS A 1 -7.945 -0.443 -2.206 1.00 0.00 C ATOM 4 O LYS A 1 -6.718 -0.382 -2.201 1.00 0.00 O ATOM 5 CB LYS A 1 -9.655 1.241 -3.039 1.00 0.00 C ATOM 6 CG LYS A 1 -10.557 2.444 -2.692 1.00 0.00 C ATOM 7 CD LYS A 1 -10.942 3.323 -3.896 1.00 0.00 C ATOM 8 CE LYS A 1 -9.759 3.948 -4.657 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.937 4.854 -3.825 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.273 2.786 -1.368 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.160 1.640 -0.792 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.166 2.065 -2.436 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.366 0.641 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.046 1.489 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.280 0.393 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.468 2.075 -2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.047 3.064 -1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.524 2.721 -4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.593 4.125 -3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.126 3.151 -5.047 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.140 4.501 -5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.130 5.200 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.515 5.661 -3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.587 4.339 -2.992 1.00 0.00 H new ATOM 25 N LEU A 2 -8.607 -1.576 -2.486 1.00 0.00 N ATOM 26 CA LEU A 2 -7.937 -2.770 -3.021 1.00 0.00 C ATOM 27 C LEU A 2 -8.813 -3.483 -4.068 1.00 0.00 C ATOM 28 O LEU A 2 -9.916 -3.914 -3.728 1.00 0.00 O ATOM 29 CB LEU A 2 -7.619 -3.772 -1.889 1.00 0.00 C ATOM 30 CG LEU A 2 -6.567 -3.331 -0.856 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.429 -4.420 0.214 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.181 -3.098 -1.459 1.00 0.00 C ATOM 0 H LEU A 2 -9.611 -1.690 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.013 -2.432 -3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.545 -3.993 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.281 -4.704 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.917 -2.385 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.685 -4.115 0.950 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.389 -4.568 0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.115 -5.353 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.490 -2.790 -0.674 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.823 -4.021 -1.916 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.241 -2.317 -2.217 1.00 0.00 H new ATOM 44 N PRO A 3 -8.349 -3.621 -5.326 1.00 0.00 N ATOM 45 CA PRO A 3 -8.997 -4.472 -6.326 1.00 0.00 C ATOM 46 C PRO A 3 -8.749 -5.975 -6.032 1.00 0.00 C ATOM 47 O PRO A 3 -7.966 -6.312 -5.135 1.00 0.00 O ATOM 48 CB PRO A 3 -8.399 -4.056 -7.682 1.00 0.00 C ATOM 49 CG PRO A 3 -7.682 -2.733 -7.421 1.00 0.00 C ATOM 50 CD PRO A 3 -7.323 -2.793 -5.941 1.00 0.00 C ATOM 0 HA PRO A 3 -10.079 -4.344 -6.317 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.707 -4.811 -8.054 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.178 -3.939 -8.435 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.793 -2.631 -8.043 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.325 -1.881 -7.641 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.332 -3.223 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.307 -1.796 -5.500 1.00 0.00 H new ATOM 58 N PRO A 4 -9.342 -6.905 -6.810 1.00 0.00 N ATOM 59 CA PRO A 4 -9.078 -8.344 -6.719 1.00 0.00 C ATOM 60 C PRO A 4 -7.583 -8.721 -6.703 1.00 0.00 C ATOM 61 O PRO A 4 -6.838 -8.421 -7.638 1.00 0.00 O ATOM 62 CB PRO A 4 -9.812 -8.973 -7.909 1.00 0.00 C ATOM 63 CG PRO A 4 -10.970 -8.009 -8.149 1.00 0.00 C ATOM 64 CD PRO A 4 -10.349 -6.650 -7.830 1.00 0.00 C ATOM 0 HA PRO A 4 -9.437 -8.722 -5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.167 -9.054 -8.784 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.165 -9.978 -7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.331 -8.058 -9.176 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.819 -8.228 -7.502 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.902 -6.206 -8.719 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.103 -5.950 -7.469 1.00 0.00 H new ATOM 72 N GLY A 5 -7.150 -9.390 -5.627 1.00 0.00 N ATOM 73 CA GLY A 5 -5.809 -9.970 -5.495 1.00 0.00 C ATOM 74 C GLY A 5 -4.726 -9.037 -4.940 1.00 0.00 C ATOM 75 O GLY A 5 -3.577 -9.459 -4.849 1.00 0.00 O ATOM 0 H GLY A 5 -7.736 -9.546 -4.807 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.875 -10.844 -4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.489 -10.323 -6.475 1.00 0.00 H new ATOM 79 N TRP A 6 -5.052 -7.786 -4.595 1.00 0.00 N ATOM 80 CA TRP A 6 -4.115 -6.828 -4.004 1.00 0.00 C ATOM 81 C TRP A 6 -4.049 -6.973 -2.479 1.00 0.00 C ATOM 82 O TRP A 6 -5.074 -6.857 -1.813 1.00 0.00 O ATOM 83 CB TRP A 6 -4.530 -5.414 -4.419 1.00 0.00 C ATOM 84 CG TRP A 6 -4.393 -5.102 -5.881 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.264 -5.464 -6.848 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.334 -4.367 -6.565 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.848 -4.971 -8.068 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.657 -4.292 -7.954 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.116 -3.783 -6.161 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.826 -3.666 -8.893 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.269 -3.166 -7.097 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.619 -3.098 -8.456 1.00 0.00 C ATOM 0 H TRP A 6 -5.990 -7.406 -4.721 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.110 -7.031 -4.375 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.569 -5.259 -4.128 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.931 -4.698 -3.855 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.155 -6.053 -6.690 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.358 -5.094 -8.942 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.831 -3.810 -5.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.109 -3.621 -9.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.334 -2.737 -6.767 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.962 -2.611 -9.161 1.00 0.00 H new ATOM 103 N GLU A 7 -2.855 -7.208 -1.916 1.00 0.00 N ATOM 104 CA GLU A 7 -2.655 -7.344 -0.466 1.00 0.00 C ATOM 105 C GLU A 7 -1.307 -6.770 0.036 1.00 0.00 C ATOM 106 O GLU A 7 -0.385 -6.525 -0.741 1.00 0.00 O ATOM 107 CB GLU A 7 -2.972 -8.788 -0.014 1.00 0.00 C ATOM 108 CG GLU A 7 -2.401 -9.968 -0.831 1.00 0.00 C ATOM 109 CD GLU A 7 -0.965 -10.336 -0.462 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.669 -10.470 0.750 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.106 -10.484 -1.355 1.00 0.00 O ATOM 0 H GLU A 7 -1.996 -7.310 -2.457 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.377 -6.702 0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.620 -8.897 1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.056 -8.896 0.007 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.038 -10.840 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.441 -9.717 -1.891 1.00 0.00 H new ATOM 118 N LYS A 8 -1.219 -6.495 1.351 1.00 0.00 N ATOM 119 CA LYS A 8 -0.125 -5.748 2.010 1.00 0.00 C ATOM 120 C LYS A 8 1.302 -6.295 1.822 1.00 0.00 C ATOM 121 O LYS A 8 1.569 -7.478 2.036 1.00 0.00 O ATOM 122 CB LYS A 8 -0.455 -5.505 3.500 1.00 0.00 C ATOM 123 CG LYS A 8 -0.179 -6.624 4.527 1.00 0.00 C ATOM 124 CD LYS A 8 -1.062 -7.886 4.442 1.00 0.00 C ATOM 125 CE LYS A 8 -0.522 -8.892 3.422 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.364 -10.096 3.268 1.00 0.00 N ATOM 0 H LYS A 8 -1.935 -6.798 2.011 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.090 -4.799 1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.101 -4.623 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.514 -5.255 3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.862 -6.931 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.287 -6.201 5.526 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.117 -8.358 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.078 -7.601 4.168 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.429 -8.399 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.480 -9.197 3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.383 -10.381 2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.971 -10.870 3.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.332 -9.886 3.586 1.00 0.00 H new ATOM 140 N ARG A 9 2.250 -5.418 1.476 1.00 0.00 N ATOM 141 CA ARG A 9 3.646 -5.733 1.188 1.00 0.00 C ATOM 142 C ARG A 9 4.554 -4.584 1.667 1.00 0.00 C ATOM 143 O ARG A 9 4.065 -3.503 1.999 1.00 0.00 O ATOM 144 CB ARG A 9 3.684 -5.927 -0.332 1.00 0.00 C ATOM 145 CG ARG A 9 4.882 -6.715 -0.863 1.00 0.00 C ATOM 146 CD ARG A 9 4.680 -8.221 -1.101 1.00 0.00 C ATOM 147 NE ARG A 9 3.843 -8.857 -0.071 1.00 0.00 N ATOM 148 CZ ARG A 9 2.772 -9.610 -0.278 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.496 -10.161 -1.430 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.919 -9.770 0.695 1.00 0.00 N ATOM 0 H ARG A 9 2.051 -4.422 1.386 1.00 0.00 H new ATOM 0 HA ARG A 9 4.010 -6.622 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.771 -6.436 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.677 -4.946 -0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.194 -6.263 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.707 -6.591 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.221 -8.371 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.652 -8.713 -1.127 1.00 0.00 H new ATOM 0 HE ARG A 9 4.114 -8.703 0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.119 -10.020 -2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.657 -10.732 -1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.082 -9.319 1.595 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.089 -10.346 0.556 1.00 0.00 H new ATOM 164 N MET A 10 5.875 -4.788 1.693 1.00 0.00 N ATOM 165 CA MET A 10 6.812 -3.803 2.239 1.00 0.00 C ATOM 166 C MET A 10 8.208 -3.951 1.624 1.00 0.00 C ATOM 167 O MET A 10 8.681 -5.064 1.402 1.00 0.00 O ATOM 168 CB MET A 10 6.887 -3.977 3.767 1.00 0.00 C ATOM 169 CG MET A 10 7.576 -2.789 4.446 1.00 0.00 C ATOM 170 SD MET A 10 7.717 -2.914 6.247 1.00 0.00 S ATOM 171 CE MET A 10 9.067 -4.118 6.371 1.00 0.00 C ATOM 0 H MET A 10 6.321 -5.634 1.339 1.00 0.00 H new ATOM 0 HA MET A 10 6.450 -2.805 1.992 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.880 -4.091 4.169 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.429 -4.893 4.002 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.575 -2.679 4.025 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.025 -1.881 4.202 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.310 -4.286 7.420 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.759 -5.059 5.915 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.946 -3.734 5.852 1.00 0.00 H new ATOM 181 N PHE A 11 8.858 -2.816 1.341 1.00 0.00 N ATOM 182 CA PHE A 11 10.252 -2.751 0.902 1.00 0.00 C ATOM 183 C PHE A 11 11.219 -2.796 2.094 1.00 0.00 C ATOM 184 O PHE A 11 10.853 -2.425 3.209 1.00 0.00 O ATOM 185 CB PHE A 11 10.474 -1.454 0.114 1.00 0.00 C ATOM 186 CG PHE A 11 9.713 -1.373 -1.195 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.143 -2.161 -2.282 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.611 -0.503 -1.350 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.486 -2.082 -3.522 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.964 -0.426 -2.598 1.00 0.00 C ATOM 191 CZ PHE A 11 8.397 -1.211 -3.680 1.00 0.00 C ATOM 0 H PHE A 11 8.418 -1.899 1.413 1.00 0.00 H new ATOM 0 HA PHE A 11 10.452 -3.617 0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.185 -0.610 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.539 -1.348 -0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.983 -2.830 -2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.268 0.097 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.818 -2.690 -4.351 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.126 0.243 -2.725 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.892 -1.144 -4.632 1.00 0.00 H new ATOM 201 N ALA A 12 12.495 -3.125 1.838 1.00 0.00 N ATOM 202 CA ALA A 12 13.565 -3.067 2.843 1.00 0.00 C ATOM 203 C ALA A 12 13.717 -1.675 3.492 1.00 0.00 C ATOM 204 O ALA A 12 14.098 -1.574 4.653 1.00 0.00 O ATOM 205 CB ALA A 12 14.875 -3.517 2.187 1.00 0.00 C ATOM 0 H ALA A 12 12.814 -3.440 0.922 1.00 0.00 H new ATOM 0 HA ALA A 12 13.299 -3.739 3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.681 -3.480 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.766 -4.537 1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.111 -2.854 1.354 1.00 0.00 H new ATOM 211 N ASN A 13 13.313 -0.613 2.783 1.00 0.00 N ATOM 212 CA ASN A 13 13.174 0.762 3.273 1.00 0.00 C ATOM 213 C ASN A 13 12.016 0.952 4.291 1.00 0.00 C ATOM 214 O ASN A 13 11.482 2.058 4.397 1.00 0.00 O ATOM 215 CB ASN A 13 12.937 1.670 2.049 1.00 0.00 C ATOM 216 CG ASN A 13 14.051 1.667 1.005 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.213 1.461 1.321 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.778 1.991 -0.252 1.00 0.00 N ATOM 0 H ASN A 13 13.061 -0.696 1.798 1.00 0.00 H new ATOM 0 HA ASN A 13 14.087 1.019 3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.009 1.365 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.793 2.692 2.399 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.532 2.064 -0.935 1.00 0.00 H new ATOM 224 N GLY A 14 11.520 -0.120 4.931 1.00 0.00 N ATOM 225 CA GLY A 14 10.303 -0.129 5.757 1.00 0.00 C ATOM 226 C GLY A 14 9.101 0.543 5.081 1.00 0.00 C ATOM 227 O GLY A 14 8.268 1.146 5.751 1.00 0.00 O ATOM 0 H GLY A 14 11.971 -1.034 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.045 -1.160 5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.509 0.377 6.700 1.00 0.00 H new ATOM 231 N THR A 15 9.033 0.485 3.744 1.00 0.00 N ATOM 232 CA THR A 15 8.081 1.258 2.947 1.00 0.00 C ATOM 233 C THR A 15 6.937 0.348 2.524 1.00 0.00 C ATOM 234 O THR A 15 7.159 -0.570 1.736 1.00 0.00 O ATOM 235 CB THR A 15 8.803 1.918 1.763 1.00 0.00 C ATOM 236 OG1 THR A 15 9.866 2.730 2.219 1.00 0.00 O ATOM 237 CG2 THR A 15 7.888 2.808 0.922 1.00 0.00 C ATOM 0 H THR A 15 9.645 -0.107 3.183 1.00 0.00 H new ATOM 0 HA THR A 15 7.651 2.070 3.534 1.00 0.00 H new ATOM 0 HB THR A 15 9.162 1.094 1.147 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.201 2.382 3.072 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.458 3.244 0.102 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.071 2.211 0.518 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.482 3.604 1.546 1.00 0.00 H new ATOM 245 N VAL A 16 5.731 0.592 3.053 1.00 0.00 N ATOM 246 CA VAL A 16 4.579 -0.312 2.917 1.00 0.00 C ATOM 247 C VAL A 16 3.715 0.108 1.734 1.00 0.00 C ATOM 248 O VAL A 16 3.350 1.278 1.576 1.00 0.00 O ATOM 249 CB VAL A 16 3.733 -0.346 4.212 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.341 -0.979 4.034 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.457 -1.170 5.280 1.00 0.00 C ATOM 0 H VAL A 16 5.524 1.432 3.594 1.00 0.00 H new ATOM 0 HA VAL A 16 4.961 -1.317 2.740 1.00 0.00 H new ATOM 0 HB VAL A 16 3.603 0.698 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.811 -0.965 4.986 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.775 -0.412 3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.450 -2.009 3.694 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.858 -1.192 6.191 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.603 -2.187 4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.426 -0.718 5.493 1.00 0.00 H new ATOM 261 N TYR A 17 3.374 -0.890 0.923 1.00 0.00 N ATOM 262 CA TYR A 17 2.580 -0.783 -0.294 1.00 0.00 C ATOM 263 C TYR A 17 1.649 -1.998 -0.416 1.00 0.00 C ATOM 264 O TYR A 17 1.673 -2.898 0.424 1.00 0.00 O ATOM 265 CB TYR A 17 3.552 -0.675 -1.486 1.00 0.00 C ATOM 266 CG TYR A 17 4.430 -1.887 -1.738 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.645 -1.989 -1.039 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.088 -2.864 -2.696 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.552 -3.020 -1.333 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.990 -3.904 -2.988 1.00 0.00 C ATOM 271 CZ TYR A 17 6.239 -3.962 -2.333 1.00 0.00 C ATOM 272 OH TYR A 17 7.126 -4.945 -2.648 1.00 0.00 O ATOM 0 H TYR A 17 3.662 -1.850 1.110 1.00 0.00 H new ATOM 0 HA TYR A 17 1.945 0.103 -0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.971 -0.478 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.197 0.190 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.883 -1.269 -0.270 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.136 -2.814 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.486 -3.091 -0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.726 -4.659 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 17 6.752 -5.509 -3.357 1.00 0.00 H new ATOM 282 N TYR A 18 0.847 -2.047 -1.479 1.00 0.00 N ATOM 283 CA TYR A 18 -0.046 -3.170 -1.767 1.00 0.00 C ATOM 284 C TYR A 18 0.336 -3.818 -3.096 1.00 0.00 C ATOM 285 O TYR A 18 0.622 -3.147 -4.091 1.00 0.00 O ATOM 286 CB TYR A 18 -1.510 -2.731 -1.642 1.00 0.00 C ATOM 287 CG TYR A 18 -1.832 -2.434 -0.188 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.329 -1.261 0.400 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.476 -3.393 0.617 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.355 -1.095 1.790 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.604 -3.181 2.001 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.004 -2.052 2.600 1.00 0.00 C ATOM 293 OH TYR A 18 -2.064 -1.895 3.949 1.00 0.00 O ATOM 0 H TYR A 18 0.798 -1.300 -2.172 1.00 0.00 H new ATOM 0 HA TYR A 18 0.072 -3.959 -1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.688 -1.845 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.168 -3.514 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.919 -0.481 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.872 -4.293 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.880 -0.237 2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.161 -3.881 2.606 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.549 -2.649 4.345 1.00 0.00 H new ATOM 303 N PHE A 19 0.377 -5.148 -3.071 1.00 0.00 N ATOM 304 CA PHE A 19 0.911 -6.009 -4.114 1.00 0.00 C ATOM 305 C PHE A 19 -0.154 -6.978 -4.610 1.00 0.00 C ATOM 306 O PHE A 19 -0.820 -7.642 -3.817 1.00 0.00 O ATOM 307 CB PHE A 19 2.101 -6.746 -3.499 1.00 0.00 C ATOM 308 CG PHE A 19 2.772 -7.785 -4.368 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.300 -9.114 -4.401 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.939 -7.439 -5.066 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.032 -10.098 -5.090 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.662 -8.416 -5.760 1.00 0.00 C ATOM 313 CZ PHE A 19 4.220 -9.752 -5.760 1.00 0.00 C ATOM 0 H PHE A 19 0.018 -5.679 -2.278 1.00 0.00 H new ATOM 0 HA PHE A 19 1.227 -5.433 -4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.849 -6.007 -3.212 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.765 -7.232 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.380 -9.375 -3.899 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.281 -6.415 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.682 -11.120 -5.105 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.560 -8.144 -6.296 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.792 -10.511 -6.274 1.00 0.00 H new ATOM 323 N ASN A 20 -0.313 -7.058 -5.929 1.00 0.00 N ATOM 324 CA ASN A 20 -1.240 -7.969 -6.567 1.00 0.00 C ATOM 325 C ASN A 20 -0.627 -9.367 -6.709 1.00 0.00 C ATOM 326 O ASN A 20 0.158 -9.621 -7.626 1.00 0.00 O ATOM 327 CB ASN A 20 -1.672 -7.395 -7.912 1.00 0.00 C ATOM 328 CG ASN A 20 -2.782 -8.253 -8.481 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.520 -9.231 -9.166 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.019 -7.937 -8.163 1.00 0.00 N ATOM 0 H ASN A 20 0.209 -6.480 -6.588 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.126 -8.079 -5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.015 -6.368 -7.790 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.826 -7.369 -8.599 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.793 -8.515 -8.490 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.204 -7.114 -7.590 1.00 0.00 H new ATOM 337 N HIS A 21 -1.007 -10.296 -5.828 1.00 0.00 N ATOM 338 CA HIS A 21 -0.439 -11.648 -5.827 1.00 0.00 C ATOM 339 C HIS A 21 -0.831 -12.505 -7.045 1.00 0.00 C ATOM 340 O HIS A 21 -0.318 -13.612 -7.186 1.00 0.00 O ATOM 341 CB HIS A 21 -0.748 -12.342 -4.492 1.00 0.00 C ATOM 342 CG HIS A 21 -2.149 -12.895 -4.364 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.182 -12.318 -3.630 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.597 -14.059 -4.920 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.233 -13.137 -3.766 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.915 -14.190 -4.539 1.00 0.00 N ATOM 0 H HIS A 21 -1.708 -10.137 -5.104 1.00 0.00 H new ATOM 0 HA HIS A 21 0.641 -11.537 -5.926 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.038 -13.157 -4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.580 -11.631 -3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.031 -14.742 -5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.202 -12.974 -3.317 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.540 -14.953 -4.798 1.00 0.00 H new ATOM 354 N ILE A 22 -1.710 -12.008 -7.928 1.00 0.00 N ATOM 355 CA ILE A 22 -2.131 -12.694 -9.158 1.00 0.00 C ATOM 356 C ILE A 22 -1.245 -12.268 -10.352 1.00 0.00 C ATOM 357 O ILE A 22 -1.163 -12.989 -11.344 1.00 0.00 O ATOM 358 CB ILE A 22 -3.648 -12.445 -9.403 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.485 -12.821 -8.150 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.156 -13.225 -10.631 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.986 -12.516 -8.259 1.00 0.00 C ATOM 0 H ILE A 22 -2.157 -11.100 -7.804 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.994 -13.770 -9.048 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.772 -11.380 -9.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.359 -13.886 -7.953 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -12.288 -7.289 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.219 -13.028 -10.773 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.607 -12.907 -11.517 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.003 -14.293 -10.473 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.486 -12.813 -7.337 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.129 -11.448 -8.422 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.410 -13.071 -9.096 1.00 0.00 H new ATOM 373 N THR A 23 -0.552 -11.121 -10.258 1.00 0.00 N ATOM 374 CA THR A 23 0.170 -10.492 -11.385 1.00 0.00 C ATOM 375 C THR A 23 1.563 -9.957 -11.047 1.00 0.00 C ATOM 376 O THR A 23 2.287 -9.580 -11.965 1.00 0.00 O ATOM 377 CB THR A 23 -0.626 -9.303 -11.947 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.790 -8.350 -10.923 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.001 -9.682 -12.497 1.00 0.00 C ATOM 0 H THR A 23 -0.474 -10.595 -9.388 1.00 0.00 H new ATOM 0 HA THR A 23 0.281 -11.304 -12.104 1.00 0.00 H new ATOM 0 HB THR A 23 -0.055 -8.908 -12.787 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.153 -8.787 -10.124 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.500 -8.790 -12.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.883 -10.402 -13.307 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.601 -10.125 -11.702 1.00 0.00 H new ATOM 387 N ASN A 24 1.937 -9.882 -9.762 1.00 0.00 N ATOM 388 CA ASN A 24 3.143 -9.207 -9.271 1.00 0.00 C ATOM 389 C ASN A 24 3.103 -7.668 -9.467 1.00 0.00 C ATOM 390 O ASN A 24 4.134 -7.009 -9.311 1.00 0.00 O ATOM 391 CB ASN A 24 4.396 -9.914 -9.846 1.00 0.00 C ATOM 392 CG ASN A 24 5.660 -9.814 -9.000 1.00 0.00 C ATOM 393 OD1 ASN A 24 6.161 -10.799 -8.483 1.00 0.00 O ATOM 394 ND2 ASN A 24 6.221 -8.636 -8.842 1.00 0.00 N ATOM 0 H ASN A 24 1.389 -10.304 -9.012 1.00 0.00 H new ATOM 0 HA ASN A 24 3.194 -9.305 -8.187 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.161 -10.968 -9.991 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.606 -9.496 -10.831 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.073 -8.547 -8.288 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.804 -7.811 -9.273 1.00 0.00 H new ATOM 401 N ALA A 25 1.949 -7.061 -9.800 1.00 0.00 N ATOM 402 CA ALA A 25 1.834 -5.597 -9.776 1.00 0.00 C ATOM 403 C ALA A 25 1.949 -5.044 -8.336 1.00 0.00 C ATOM 404 O ALA A 25 1.670 -5.755 -7.370 1.00 0.00 O ATOM 405 CB ALA A 25 0.518 -5.184 -10.445 1.00 0.00 C ATOM 0 H ALA A 25 1.101 -7.552 -10.083 1.00 0.00 H new ATOM 0 HA ALA A 25 2.662 -5.163 -10.337 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.427 -4.098 -10.430 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.509 -5.535 -11.477 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.319 -5.625 -9.904 1.00 0.00 H new ATOM 411 N SER A 26 2.332 -3.771 -8.172 1.00 0.00 N ATOM 412 CA SER A 26 2.571 -3.153 -6.855 1.00 0.00 C ATOM 413 C SER A 26 2.300 -1.648 -6.873 1.00 0.00 C ATOM 414 O SER A 26 2.838 -0.958 -7.744 1.00 0.00 O ATOM 415 CB SER A 26 4.025 -3.380 -6.426 1.00 0.00 C ATOM 416 OG SER A 26 4.911 -2.831 -7.385 1.00 0.00 O ATOM 0 H SER A 26 2.487 -3.134 -8.953 1.00 0.00 H new ATOM 0 HA SER A 26 1.885 -3.623 -6.151 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.200 -2.920 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.216 -4.447 -6.313 1.00 0.00 H new ATOM 0 HG SER A 26 4.518 -2.017 -7.765 1.00 0.00 H new ATOM 422 N GLN A 27 1.508 -1.137 -5.919 1.00 0.00 N ATOM 423 CA GLN A 27 1.113 0.274 -5.829 1.00 0.00 C ATOM 424 C GLN A 27 1.062 0.773 -4.379 1.00 0.00 C ATOM 425 O GLN A 27 0.800 0.017 -3.444 1.00 0.00 O ATOM 426 CB GLN A 27 -0.268 0.484 -6.488 1.00 0.00 C ATOM 427 CG GLN A 27 -0.265 0.374 -8.021 1.00 0.00 C ATOM 428 CD GLN A 27 0.534 1.494 -8.685 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.031 2.570 -8.955 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.810 1.288 -8.944 1.00 0.00 N ATOM 0 H GLN A 27 1.115 -1.709 -5.171 1.00 0.00 H new ATOM 0 HA GLN A 27 1.873 0.851 -6.356 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.965 -0.251 -6.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.645 1.468 -6.207 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.154 -0.589 -8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.292 0.399 -8.386 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.237 0.389 -8.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.370 2.027 -9.368 1.00 0.00 H new ATOM 439 N PHE A 28 1.280 2.083 -4.210 1.00 0.00 N ATOM 440 CA PHE A 28 1.326 2.745 -2.903 1.00 0.00 C ATOM 441 C PHE A 28 -0.041 3.181 -2.359 1.00 0.00 C ATOM 442 O PHE A 28 -0.098 3.646 -1.221 1.00 0.00 O ATOM 443 CB PHE A 28 2.275 3.947 -2.984 1.00 0.00 C ATOM 444 CG PHE A 28 3.713 3.553 -3.239 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.452 2.927 -2.219 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.309 3.796 -4.491 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.790 2.568 -2.439 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.648 3.426 -4.714 1.00 0.00 C ATOM 449 CZ PHE A 28 6.390 2.818 -3.685 1.00 0.00 C ATOM 0 H PHE A 28 1.432 2.722 -4.991 1.00 0.00 H new ATOM 0 HA PHE A 28 1.691 2.003 -2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.941 4.613 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.219 4.510 -2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.989 2.722 -1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.739 4.266 -5.279 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.360 2.099 -1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.106 3.609 -5.675 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.421 2.543 -3.853 1.00 0.00 H new ATOM 459 N GLU A 29 -1.134 3.047 -3.125 1.00 0.00 N ATOM 460 CA GLU A 29 -2.478 3.244 -2.565 1.00 0.00 C ATOM 461 C GLU A 29 -2.755 2.167 -1.498 1.00 0.00 C ATOM 462 O GLU A 29 -2.255 1.046 -1.586 1.00 0.00 O ATOM 463 CB GLU A 29 -3.566 3.244 -3.658 1.00 0.00 C ATOM 464 CG GLU A 29 -4.794 4.033 -3.169 1.00 0.00 C ATOM 465 CD GLU A 29 -6.038 3.850 -4.043 1.00 0.00 C ATOM 466 OE1 GLU A 29 -6.697 2.793 -3.900 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.438 4.812 -4.735 1.00 0.00 O ATOM 0 H GLU A 29 -1.115 2.807 -4.116 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.513 4.227 -2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.176 3.690 -4.573 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.852 2.220 -3.900 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.029 3.725 -2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.541 5.093 -3.131 1.00 0.00 H new ATOM 474 N ARG A 30 -3.536 2.518 -0.468 1.00 0.00 N ATOM 475 CA ARG A 30 -3.771 1.692 0.725 1.00 0.00 C ATOM 476 C ARG A 30 -5.282 1.587 0.993 1.00 0.00 C ATOM 477 O ARG A 30 -6.036 2.410 0.470 1.00 0.00 O ATOM 478 CB ARG A 30 -2.961 2.251 1.919 1.00 0.00 C ATOM 479 CG ARG A 30 -1.496 2.529 1.526 1.00 0.00 C ATOM 480 CD ARG A 30 -0.538 2.745 2.703 1.00 0.00 C ATOM 481 NE ARG A 30 0.850 2.894 2.218 1.00 0.00 N ATOM 482 CZ ARG A 30 1.391 3.950 1.622 1.00 0.00 C ATOM 483 NH1 ARG A 30 0.749 5.086 1.476 1.00 0.00 N ATOM 484 NH2 ARG A 30 2.615 3.864 1.163 1.00 0.00 N ATOM 0 H ARG A 30 -4.035 3.407 -0.440 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.415 0.674 0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.424 3.171 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.989 1.539 2.744 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.131 1.693 0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.468 3.412 0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.832 3.634 3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.601 1.902 3.391 1.00 0.00 H new ATOM 0 HE ARG A 30 1.464 2.092 2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.204 5.182 1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.203 5.872 1.011 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.138 2.995 1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.045 4.666 0.703 1.00 0.00 H new ATOM 498 N PRO A 31 -5.776 0.595 1.761 1.00 0.00 N ATOM 499 CA PRO A 31 -7.214 0.318 1.906 1.00 0.00 C ATOM 500 C PRO A 31 -8.124 1.483 2.296 1.00 0.00 C ATOM 501 O PRO A 31 -9.297 1.522 1.941 1.00 0.00 O ATOM 502 CB PRO A 31 -7.308 -0.813 2.933 1.00 0.00 C ATOM 503 CG PRO A 31 -5.994 -1.563 2.748 1.00 0.00 C ATOM 504 CD PRO A 31 -5.000 -0.462 2.392 1.00 0.00 C ATOM 0 HA PRO A 31 -7.597 0.066 0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.412 -0.428 3.947 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.168 -1.456 2.746 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.701 -2.089 3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.066 -2.309 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.492 -0.093 3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.230 -0.836 1.717 1.00 0.00 H new ATOM 512 N SER A 32 -7.525 2.422 3.004 1.00 0.00 N ATOM 513 CA SER A 32 -8.102 3.574 3.702 1.00 0.00 C ATOM 514 C SER A 32 -8.518 4.774 2.832 1.00 0.00 C ATOM 515 O SER A 32 -9.005 5.752 3.397 1.00 0.00 O ATOM 516 CB SER A 32 -7.091 4.034 4.762 1.00 0.00 C ATOM 517 OG SER A 32 -5.858 4.384 4.157 1.00 0.00 O ATOM 0 H SER A 32 -6.512 2.401 3.122 1.00 0.00 H new ATOM 0 HA SER A 32 -9.043 3.222 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.491 4.889 5.307 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.932 3.239 5.490 1.00 0.00 H new ATOM 0 HG SER A 32 -5.226 4.676 4.847 1.00 0.00 H new ATOM 523 N GLY A 33 -8.323 4.748 1.505 1.00 0.00 N ATOM 524 CA GLY A 33 -8.686 5.863 0.612 1.00 0.00 C ATOM 525 C GLY A 33 -8.840 5.454 -0.844 1.00 0.00 C ATOM 526 O GLY A 33 -8.164 4.488 -1.264 1.00 0.00 O ATOM 527 OXT GLY A 33 -9.638 6.085 -1.569 1.00 0.00 O ATOM 0 H GLY A 33 -7.909 3.953 1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.621 6.304 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.923 6.638 0.684 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.529 1.772 -0.960 1.00 0.00 C HETATM 533 C2 NAG A 101 11.793 3.091 -1.303 1.00 0.00 C HETATM 534 C3 NAG A 101 10.623 2.779 -2.249 1.00 0.00 C HETATM 535 C4 NAG A 101 11.169 2.119 -3.511 1.00 0.00 C HETATM 536 C5 NAG A 101 11.849 0.797 -3.155 1.00 0.00 C HETATM 537 C6 NAG A 101 12.442 0.038 -4.341 1.00 0.00 C HETATM 538 C7 NAG A 101 11.055 5.084 -0.086 1.00 0.00 C HETATM 539 C8 NAG A 101 10.711 5.717 1.270 1.00 0.00 C HETATM 540 N2 NAG A 101 11.313 3.777 -0.096 1.00 0.00 N HETATM 541 O3 NAG A 101 9.935 3.988 -2.664 1.00 0.00 O HETATM 542 O4 NAG A 101 10.041 1.892 -4.358 1.00 0.00 O HETATM 543 O5 NAG A 101 12.937 1.078 -2.187 1.00 0.00 O HETATM 544 O6 NAG A 101 13.612 0.739 -4.786 1.00 0.00 O HETATM 545 O7 NAG A 101 11.069 5.737 -1.129 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.009 1.225 -4.033 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.538 1.117 -4.032 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.501 4.766 -2.478 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.173 3.238 0.758 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.820 5.240 1.679 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.545 5.578 1.958 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.524 6.783 1.137 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.698 -0.981 -4.050 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.713 -0.034 -5.148 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.070 0.155 -2.745 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.912 2.744 -4.006 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.929 2.131 -1.714 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.496 3.765 -1.793 1.00 0.00 H new