USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 284 hydrogens (14 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 19 TYR OH : rot 30:sc= 0.938 USER MOD Set 1.2: A 33 SER OG : rot 99:sc= 1.71 USER MOD Set 2.1: A 21 ASN : amide:sc= 0.424 K(o=0.46,f=-7.2!) USER MOD Set 2.2: A 24 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 1 LYS N :NH3+ 168:sc= 1.45 (180deg=0.999) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= 3 (180deg=1.86) USER MOD Single : A 8 LYS NZ :NH3+ 135:sc= 2.09 (180deg=-0.948) USER MOD Single : A 10 MET CE :methyl 162:sc= -0.0013 (180deg=-0.129) USER MOD Single : A 13 SER OG : rot 83:sc= 0.911 USER MOD Single : A 16 THR OG1 : rot 74:sc= 1.91 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.28) USER MOD Single : A 25 ASN : amide:sc= 0.306 X(o=0.31,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.666 K(o=0.67,f=-9.7!) USER MOD Single : A 101 NAG O3 : rot 6:sc= 1.26 USER MOD Single : A 101 NAG O4 : rot 34:sc= 0.0832 USER MOD Single : A 101 NAG O6 : rot 30:sc= 0.291 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.694 6.027 -0.644 1.00 0.00 N ATOM 2 CA LYS A 1 -8.882 5.177 -0.368 1.00 0.00 C ATOM 3 C LYS A 1 -9.064 4.045 -1.387 1.00 0.00 C ATOM 4 O LYS A 1 -9.364 4.300 -2.546 1.00 0.00 O ATOM 5 CB LYS A 1 -10.162 6.027 -0.251 1.00 0.00 C ATOM 6 CG LYS A 1 -11.385 5.246 0.262 1.00 0.00 C ATOM 7 CD LYS A 1 -11.233 4.498 1.602 1.00 0.00 C ATOM 8 CE LYS A 1 -10.959 5.375 2.837 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.515 5.586 3.081 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.735 6.883 -0.055 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.828 5.496 -0.422 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.686 6.298 -1.648 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.695 4.698 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.970 6.864 0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.397 6.449 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.216 5.945 0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.666 4.519 -0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.144 3.927 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.420 3.779 1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.446 6.341 2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.407 4.909 3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.347 5.692 4.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.980 4.769 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.202 6.446 2.588 1.00 0.00 H new ATOM 25 N LEU A 2 -8.892 2.801 -0.923 1.00 0.00 N ATOM 26 CA LEU A 2 -9.169 1.512 -1.568 1.00 0.00 C ATOM 27 C LEU A 2 -9.567 0.498 -0.443 1.00 0.00 C ATOM 28 O LEU A 2 -9.482 0.849 0.735 1.00 0.00 O ATOM 29 CB LEU A 2 -8.086 0.988 -2.564 1.00 0.00 C ATOM 30 CG LEU A 2 -7.497 1.900 -3.675 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.422 2.919 -3.287 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.830 1.011 -4.735 1.00 0.00 C ATOM 0 H LEU A 2 -8.515 2.658 0.014 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.002 1.651 -2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.247 0.637 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.509 0.115 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.366 2.475 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.114 3.477 -4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.825 3.608 -2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.561 2.398 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.411 1.637 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.034 0.428 -4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.572 0.336 -5.163 1.00 0.00 H new ATOM 44 N PRO A 3 -10.143 -0.676 -0.767 1.00 0.00 N ATOM 45 CA PRO A 3 -10.737 -1.672 0.138 1.00 0.00 C ATOM 46 C PRO A 3 -9.883 -2.371 1.229 1.00 0.00 C ATOM 47 O PRO A 3 -8.645 -2.429 1.157 1.00 0.00 O ATOM 48 CB PRO A 3 -11.129 -2.818 -0.808 1.00 0.00 C ATOM 49 CG PRO A 3 -11.416 -2.150 -2.138 1.00 0.00 C ATOM 50 CD PRO A 3 -10.293 -1.130 -2.129 1.00 0.00 C ATOM 0 HA PRO A 3 -11.485 -1.116 0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.324 -3.547 -0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.004 -3.353 -0.438 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.353 -2.840 -2.979 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.404 -1.691 -2.176 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.366 -1.575 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.526 -0.295 -2.790 1.00 0.00 H new ATOM 58 N PRO A 4 -10.571 -3.021 2.197 1.00 0.00 N ATOM 59 CA PRO A 4 -9.950 -3.931 3.154 1.00 0.00 C ATOM 60 C PRO A 4 -9.162 -4.992 2.368 1.00 0.00 C ATOM 61 O PRO A 4 -9.606 -5.458 1.316 1.00 0.00 O ATOM 62 CB PRO A 4 -11.090 -4.554 3.965 1.00 0.00 C ATOM 63 CG PRO A 4 -12.186 -3.497 3.886 1.00 0.00 C ATOM 64 CD PRO A 4 -11.998 -2.916 2.486 1.00 0.00 C ATOM 0 HA PRO A 4 -9.255 -3.431 3.828 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.415 -5.504 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.792 -4.750 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.177 -3.932 4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.070 -2.736 4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.587 -3.467 1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.329 -1.878 2.446 1.00 0.00 H new ATOM 72 N GLY A 5 -7.983 -5.359 2.865 1.00 0.00 N ATOM 73 CA GLY A 5 -7.024 -6.176 2.124 1.00 0.00 C ATOM 74 C GLY A 5 -5.804 -5.342 1.741 1.00 0.00 C ATOM 75 O GLY A 5 -4.695 -5.868 1.819 1.00 0.00 O ATOM 0 H GLY A 5 -7.664 -5.097 3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.715 -7.027 2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.495 -6.578 1.227 1.00 0.00 H new ATOM 79 N TRP A 6 -5.951 -4.049 1.390 1.00 0.00 N ATOM 80 CA TRP A 6 -4.761 -3.206 1.246 1.00 0.00 C ATOM 81 C TRP A 6 -4.098 -2.832 2.581 1.00 0.00 C ATOM 82 O TRP A 6 -4.776 -2.506 3.555 1.00 0.00 O ATOM 83 CB TRP A 6 -5.173 -1.959 0.516 1.00 0.00 C ATOM 84 CG TRP A 6 -5.611 -2.180 -0.895 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.859 -2.048 -1.383 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.761 -2.259 -2.062 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.844 -2.149 -2.757 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.564 -2.285 -3.236 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.374 -2.181 -2.227 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.015 -2.334 -4.524 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.818 -2.181 -3.507 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.617 -2.292 -4.659 1.00 0.00 C ATOM 0 H TRP A 6 -6.842 -3.587 1.209 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.012 -3.776 0.696 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.986 -1.484 1.065 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.337 -1.260 0.518 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.743 -1.886 -0.784 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.678 -2.126 -3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.731 -2.121 -1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.652 -2.403 -5.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.747 -2.094 -3.616 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.161 -2.344 -5.637 1.00 0.00 H new ATOM 103 N GLU A 7 -2.760 -2.810 2.595 1.00 0.00 N ATOM 104 CA GLU A 7 -1.935 -2.406 3.744 1.00 0.00 C ATOM 105 C GLU A 7 -0.590 -1.812 3.254 1.00 0.00 C ATOM 106 O GLU A 7 -0.124 -2.145 2.162 1.00 0.00 O ATOM 107 CB GLU A 7 -1.781 -3.634 4.670 1.00 0.00 C ATOM 108 CG GLU A 7 -1.299 -3.364 6.104 1.00 0.00 C ATOM 109 CD GLU A 7 0.190 -3.029 6.206 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.022 -3.856 5.754 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.494 -1.902 6.663 1.00 0.00 O ATOM 0 H GLU A 7 -2.203 -3.080 1.784 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.406 -1.611 4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.744 -4.141 4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.082 -4.327 4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.876 -2.539 6.521 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.507 -4.241 6.718 1.00 0.00 H new ATOM 118 N LYS A 8 0.019 -0.915 4.045 1.00 0.00 N ATOM 119 CA LYS A 8 1.208 -0.110 3.712 1.00 0.00 C ATOM 120 C LYS A 8 2.447 -0.977 3.472 1.00 0.00 C ATOM 121 O LYS A 8 2.760 -1.861 4.268 1.00 0.00 O ATOM 122 CB LYS A 8 1.398 0.922 4.843 1.00 0.00 C ATOM 123 CG LYS A 8 2.762 1.633 4.940 1.00 0.00 C ATOM 124 CD LYS A 8 3.921 0.872 5.621 1.00 0.00 C ATOM 125 CE LYS A 8 3.615 0.208 6.980 1.00 0.00 C ATOM 126 NZ LYS A 8 2.996 -1.137 6.859 1.00 0.00 N ATOM 0 H LYS A 8 -0.323 -0.720 4.986 1.00 0.00 H new ATOM 0 HA LYS A 8 1.060 0.412 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.628 1.686 4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.214 0.418 5.792 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.078 1.891 3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.614 2.570 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.268 0.099 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.748 1.568 5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.540 0.123 7.550 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.948 0.856 7.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.457 -1.792 7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.982 -1.074 7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.114 -1.487 5.887 1.00 0.00 H new ATOM 140 N ARG A 9 3.226 -0.670 2.432 1.00 0.00 N ATOM 141 CA ARG A 9 4.377 -1.472 1.990 1.00 0.00 C ATOM 142 C ARG A 9 5.576 -0.563 1.687 1.00 0.00 C ATOM 143 O ARG A 9 5.394 0.607 1.362 1.00 0.00 O ATOM 144 CB ARG A 9 3.914 -2.296 0.772 1.00 0.00 C ATOM 145 CG ARG A 9 4.670 -3.614 0.525 1.00 0.00 C ATOM 146 CD ARG A 9 4.558 -4.655 1.659 1.00 0.00 C ATOM 147 NE ARG A 9 3.151 -4.949 1.981 1.00 0.00 N ATOM 148 CZ ARG A 9 2.526 -4.791 3.142 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.129 -4.741 4.302 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.233 -4.637 3.198 1.00 0.00 N ATOM 0 H ARG A 9 3.074 0.160 1.859 1.00 0.00 H new ATOM 0 HA ARG A 9 4.719 -2.155 2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.855 -2.524 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.006 -1.675 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.297 -4.062 -0.396 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.724 -3.386 0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.065 -5.574 1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.066 -4.283 2.548 1.00 0.00 H new ATOM 0 HE ARG A 9 2.586 -5.320 1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.144 -4.826 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.584 -4.617 5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.682 -4.636 2.340 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.772 -4.517 4.100 1.00 0.00 H new ATOM 164 N MET A 10 6.803 -1.080 1.826 1.00 0.00 N ATOM 165 CA MET A 10 8.029 -0.276 1.728 1.00 0.00 C ATOM 166 C MET A 10 9.095 -0.970 0.873 1.00 0.00 C ATOM 167 O MET A 10 9.403 -2.144 1.076 1.00 0.00 O ATOM 168 CB MET A 10 8.540 0.040 3.140 1.00 0.00 C ATOM 169 CG MET A 10 9.602 1.147 3.156 1.00 0.00 C ATOM 170 SD MET A 10 10.347 1.360 4.795 1.00 0.00 S ATOM 171 CE MET A 10 11.169 2.959 4.566 1.00 0.00 C ATOM 0 H MET A 10 6.975 -2.069 2.010 1.00 0.00 H new ATOM 0 HA MET A 10 7.800 0.662 1.221 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.700 0.340 3.766 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.959 -0.865 3.580 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.382 0.910 2.433 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.149 2.087 2.840 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.401 3.392 5.539 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.092 2.817 4.003 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.510 3.632 4.018 1.00 0.00 H new ATOM 181 N PHE A 11 9.662 -0.233 -0.082 1.00 0.00 N ATOM 182 CA PHE A 11 10.643 -0.727 -1.039 1.00 0.00 C ATOM 183 C PHE A 11 12.060 -0.829 -0.467 1.00 0.00 C ATOM 184 O PHE A 11 12.835 0.135 -0.476 1.00 0.00 O ATOM 185 CB PHE A 11 10.633 0.182 -2.265 1.00 0.00 C ATOM 186 CG PHE A 11 9.387 0.055 -3.110 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.200 -1.105 -3.886 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.450 1.106 -3.172 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.115 -1.187 -4.774 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.412 1.050 -4.111 1.00 0.00 C ATOM 191 CZ PHE A 11 7.242 -0.096 -4.905 1.00 0.00 C ATOM 0 H PHE A 11 9.442 0.754 -0.212 1.00 0.00 H new ATOM 0 HA PHE A 11 10.356 -1.744 -1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.735 1.217 -1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.503 -0.045 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.890 -1.931 -3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.532 1.948 -2.501 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.953 -2.084 -5.353 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.742 1.889 -4.225 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.434 -0.138 -5.621 1.00 0.00 H new ATOM 201 N ARG A 12 12.423 -2.023 0.013 1.00 0.00 N ATOM 202 CA ARG A 12 13.812 -2.325 0.378 1.00 0.00 C ATOM 203 C ARG A 12 14.694 -2.114 -0.864 1.00 0.00 C ATOM 204 O ARG A 12 14.300 -2.473 -1.973 1.00 0.00 O ATOM 205 CB ARG A 12 13.917 -3.770 0.906 1.00 0.00 C ATOM 206 CG ARG A 12 13.164 -4.000 2.229 1.00 0.00 C ATOM 207 CD ARG A 12 13.872 -3.342 3.423 1.00 0.00 C ATOM 208 NE ARG A 12 13.014 -3.315 4.623 1.00 0.00 N ATOM 209 CZ ARG A 12 12.157 -2.358 4.961 1.00 0.00 C ATOM 210 NH1 ARG A 12 11.912 -1.339 4.172 1.00 0.00 N ATOM 211 NH2 ARG A 12 11.531 -2.400 6.113 1.00 0.00 N ATOM 0 H ARG A 12 11.774 -2.797 0.158 1.00 0.00 H new ATOM 0 HA ARG A 12 14.152 -1.663 1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.526 -4.453 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.968 -4.020 1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.153 -3.601 2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.070 -5.071 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.790 -3.885 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.160 -2.324 3.159 1.00 0.00 H new ATOM 0 HE ARG A 12 13.086 -4.111 5.257 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.385 -1.266 3.271 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.248 -0.620 4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.701 -3.172 6.758 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.875 -1.661 6.364 1.00 0.00 H new ATOM 225 N SER A 13 15.897 -1.564 -0.660 1.00 0.00 N ATOM 226 CA SER A 13 16.880 -1.054 -1.648 1.00 0.00 C ATOM 227 C SER A 13 16.728 0.436 -2.006 1.00 0.00 C ATOM 228 O SER A 13 17.665 0.979 -2.585 1.00 0.00 O ATOM 229 CB SER A 13 16.944 -1.840 -2.978 1.00 0.00 C ATOM 230 OG SER A 13 16.663 -3.211 -2.816 1.00 0.00 O ATOM 0 H SER A 13 16.249 -1.450 0.290 1.00 0.00 H new ATOM 0 HA SER A 13 17.809 -1.203 -1.097 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.234 -1.409 -3.684 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.936 -1.726 -3.415 1.00 0.00 H new ATOM 0 HG SER A 13 15.693 -3.347 -2.803 1.00 0.00 H new ATOM 236 N ASN A 14 15.622 1.122 -1.662 1.00 0.00 N ATOM 237 CA ASN A 14 15.563 2.593 -1.799 1.00 0.00 C ATOM 238 C ASN A 14 14.782 3.332 -0.688 1.00 0.00 C ATOM 239 O ASN A 14 15.023 4.515 -0.472 1.00 0.00 O ATOM 240 CB ASN A 14 15.134 2.996 -3.231 1.00 0.00 C ATOM 241 CG ASN A 14 13.659 2.818 -3.572 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.803 2.865 -2.692 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.350 2.677 -4.860 1.00 0.00 N ATOM 0 H ASN A 14 14.772 0.694 -1.294 1.00 0.00 H new ATOM 0 HA ASN A 14 16.583 2.945 -1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.396 4.043 -3.384 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.721 2.413 -3.940 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.090 2.642 -5.561 1.00 0.00 H new ATOM 249 N GLY A 15 13.882 2.651 0.034 1.00 0.00 N ATOM 250 CA GLY A 15 13.138 3.185 1.180 1.00 0.00 C ATOM 251 C GLY A 15 11.833 3.901 0.820 1.00 0.00 C ATOM 252 O GLY A 15 11.190 4.466 1.701 1.00 0.00 O ATOM 0 H GLY A 15 13.645 1.681 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.910 2.365 1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.780 3.880 1.721 1.00 0.00 H new ATOM 256 N THR A 16 11.428 3.860 -0.453 1.00 0.00 N ATOM 257 CA THR A 16 10.119 4.335 -0.928 1.00 0.00 C ATOM 258 C THR A 16 8.995 3.560 -0.229 1.00 0.00 C ATOM 259 O THR A 16 9.202 2.462 0.282 1.00 0.00 O ATOM 260 CB THR A 16 10.037 4.195 -2.462 1.00 0.00 C ATOM 261 OG1 THR A 16 11.129 4.865 -3.034 1.00 0.00 O ATOM 262 CG2 THR A 16 8.751 4.690 -3.135 1.00 0.00 C ATOM 0 H THR A 16 12.013 3.488 -1.201 1.00 0.00 H new ATOM 0 HA THR A 16 10.000 5.390 -0.680 1.00 0.00 H new ATOM 0 HB THR A 16 10.046 3.120 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.946 4.344 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.821 4.535 -4.212 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.899 4.135 -2.743 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.618 5.752 -2.929 1.00 0.00 H new ATOM 270 N VAL A 17 7.779 4.099 -0.262 1.00 0.00 N ATOM 271 CA VAL A 17 6.581 3.539 0.368 1.00 0.00 C ATOM 272 C VAL A 17 5.469 3.508 -0.674 1.00 0.00 C ATOM 273 O VAL A 17 5.415 4.340 -1.578 1.00 0.00 O ATOM 274 CB VAL A 17 6.176 4.343 1.628 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.732 4.118 2.108 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.086 3.954 2.798 1.00 0.00 C ATOM 0 H VAL A 17 7.591 4.975 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 17 6.780 2.525 0.713 1.00 0.00 H new ATOM 0 HB VAL A 17 6.271 5.387 1.331 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.545 4.724 2.995 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.037 4.405 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.589 3.065 2.351 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.801 4.520 3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.984 2.888 3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.122 4.177 2.543 1.00 0.00 H new ATOM 286 N TYR A 18 4.603 2.513 -0.533 1.00 0.00 N ATOM 287 CA TYR A 18 3.445 2.228 -1.363 1.00 0.00 C ATOM 288 C TYR A 18 2.444 1.418 -0.525 1.00 0.00 C ATOM 289 O TYR A 18 2.534 1.398 0.705 1.00 0.00 O ATOM 290 CB TYR A 18 3.911 1.538 -2.658 1.00 0.00 C ATOM 291 CG TYR A 18 4.424 0.115 -2.553 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.635 -0.156 -1.886 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.735 -0.925 -3.210 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.180 -1.449 -1.895 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.267 -2.229 -3.204 1.00 0.00 C ATOM 296 CZ TYR A 18 5.500 -2.489 -2.567 1.00 0.00 C ATOM 297 OH TYR A 18 6.030 -3.739 -2.605 1.00 0.00 O ATOM 0 H TYR A 18 4.701 1.834 0.222 1.00 0.00 H new ATOM 0 HA TYR A 18 2.925 3.131 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.077 1.543 -3.360 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.701 2.148 -3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.148 0.638 -1.364 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.803 -0.722 -3.716 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.114 -1.648 -1.391 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.731 -3.032 -3.688 1.00 0.00 H new ATOM 0 HH TYR A 18 5.433 -4.332 -3.107 1.00 0.00 H new ATOM 307 N TYR A 19 1.475 0.765 -1.157 1.00 0.00 N ATOM 308 CA TYR A 19 0.494 -0.088 -0.510 1.00 0.00 C ATOM 309 C TYR A 19 0.315 -1.362 -1.326 1.00 0.00 C ATOM 310 O TYR A 19 0.514 -1.397 -2.543 1.00 0.00 O ATOM 311 CB TYR A 19 -0.833 0.664 -0.348 1.00 0.00 C ATOM 312 CG TYR A 19 -0.981 1.405 0.969 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.311 2.625 1.192 1.00 0.00 C ATOM 314 CD2 TYR A 19 -1.841 0.890 1.958 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.516 3.335 2.388 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.075 1.607 3.141 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.419 2.839 3.355 1.00 0.00 C ATOM 318 OH TYR A 19 -1.676 3.559 4.477 1.00 0.00 O ATOM 0 H TYR A 19 1.350 0.819 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 19 0.843 -0.363 0.485 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.933 1.378 -1.165 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.653 -0.047 -0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.361 3.015 0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.324 -0.064 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.016 4.258 2.567 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.754 1.218 3.885 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.582 4.515 4.281 1.00 0.00 H new ATOM 328 N PHE A 20 -0.081 -2.417 -0.623 1.00 0.00 N ATOM 329 CA PHE A 20 -0.122 -3.777 -1.126 1.00 0.00 C ATOM 330 C PHE A 20 -1.367 -4.475 -0.602 1.00 0.00 C ATOM 331 O PHE A 20 -1.615 -4.473 0.607 1.00 0.00 O ATOM 332 CB PHE A 20 1.127 -4.483 -0.619 1.00 0.00 C ATOM 333 CG PHE A 20 1.297 -5.915 -1.082 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.893 -6.176 -2.329 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.869 -6.984 -0.270 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.028 -7.501 -2.780 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.033 -8.309 -0.712 1.00 0.00 C ATOM 338 CZ PHE A 20 1.600 -8.568 -1.970 1.00 0.00 C ATOM 0 H PHE A 20 -0.392 -2.342 0.345 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.154 -3.792 -2.215 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.000 -3.911 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.114 -4.471 0.471 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.247 -5.359 -2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.416 -6.786 0.690 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.461 -7.699 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.722 -9.129 -0.082 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.707 -9.586 -2.315 1.00 0.00 H new ATOM 348 N ASN A 21 -2.148 -5.052 -1.508 1.00 0.00 N ATOM 349 CA ASN A 21 -3.305 -5.848 -1.151 1.00 0.00 C ATOM 350 C ASN A 21 -2.859 -7.253 -0.741 1.00 0.00 C ATOM 351 O ASN A 21 -2.612 -8.093 -1.598 1.00 0.00 O ATOM 352 CB ASN A 21 -4.325 -5.831 -2.290 1.00 0.00 C ATOM 353 CG ASN A 21 -5.670 -6.310 -1.778 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.806 -7.443 -1.347 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.675 -5.457 -1.737 1.00 0.00 N ATOM 0 H ASN A 21 -1.992 -4.978 -2.513 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.811 -5.420 -0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.417 -4.823 -2.694 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.986 -6.471 -3.104 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.571 -5.744 -1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.556 -4.511 -2.099 1.00 0.00 H new ATOM 362 N HIS A 22 -2.743 -7.520 0.563 1.00 0.00 N ATOM 363 CA HIS A 22 -2.306 -8.835 1.052 1.00 0.00 C ATOM 364 C HIS A 22 -3.342 -9.951 0.831 1.00 0.00 C ATOM 365 O HIS A 22 -3.005 -11.123 0.971 1.00 0.00 O ATOM 366 CB HIS A 22 -1.862 -8.732 2.518 1.00 0.00 C ATOM 367 CG HIS A 22 -2.954 -8.360 3.491 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.947 -9.216 3.963 1.00 0.00 N ATOM 369 CD2 HIS A 22 -3.116 -7.132 4.062 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.690 -8.485 4.803 1.00 0.00 C ATOM 371 NE2 HIS A 22 -4.218 -7.227 4.883 1.00 0.00 N ATOM 0 H HIS A 22 -2.945 -6.845 1.300 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.448 -9.133 0.449 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.437 -9.689 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.065 -7.992 2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.502 -6.258 3.902 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.550 -8.854 5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.608 -6.476 5.452 1.00 0.00 H new ATOM 379 N ILE A 23 -4.572 -9.598 0.431 1.00 0.00 N ATOM 380 CA ILE A 23 -5.634 -10.542 0.077 1.00 0.00 C ATOM 381 C ILE A 23 -5.558 -10.957 -1.407 1.00 0.00 C ATOM 382 O ILE A 23 -5.832 -12.115 -1.713 1.00 0.00 O ATOM 383 CB ILE A 23 -6.995 -9.939 0.513 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.114 -10.037 2.053 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.195 -10.586 -0.186 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.420 -9.494 2.649 1.00 0.00 C ATOM 0 H ILE A 23 -4.860 -8.623 0.344 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.508 -11.481 0.616 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.016 -8.894 0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.010 -11.083 2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.279 -9.498 2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.115 -10.118 0.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.105 -10.449 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.219 -11.651 0.044 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.401 -9.610 3.733 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.523 -8.438 2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.265 -10.048 2.239 1.00 0.00 H new ATOM 398 N THR A 24 -5.169 -10.058 -2.328 1.00 0.00 N ATOM 399 CA THR A 24 -5.098 -10.357 -3.778 1.00 0.00 C ATOM 400 C THR A 24 -3.682 -10.432 -4.358 1.00 0.00 C ATOM 401 O THR A 24 -3.491 -11.077 -5.390 1.00 0.00 O ATOM 402 CB THR A 24 -5.886 -9.341 -4.612 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.274 -8.071 -4.575 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.342 -9.185 -4.168 1.00 0.00 C ATOM 0 H THR A 24 -4.894 -9.104 -2.094 1.00 0.00 H new ATOM 0 HA THR A 24 -5.539 -11.351 -3.846 1.00 0.00 H new ATOM 0 HB THR A 24 -5.882 -9.741 -5.626 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.795 -7.441 -5.116 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.839 -8.451 -4.802 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.853 -10.144 -4.254 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.372 -8.849 -3.131 1.00 0.00 H new ATOM 412 N ASN A 25 -2.705 -9.809 -3.691 1.00 0.00 N ATOM 413 CA ASN A 25 -1.294 -9.566 -4.050 1.00 0.00 C ATOM 414 C ASN A 25 -1.071 -8.303 -4.915 1.00 0.00 C ATOM 415 O ASN A 25 0.042 -8.085 -5.393 1.00 0.00 O ATOM 416 CB ASN A 25 -0.595 -10.805 -4.651 1.00 0.00 C ATOM 417 CG ASN A 25 -0.709 -12.047 -3.783 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.109 -12.299 -2.914 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.727 -12.852 -4.012 1.00 0.00 N ATOM 0 H ASN A 25 -2.905 -9.412 -2.773 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.808 -9.362 -3.096 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.025 -11.015 -5.630 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.459 -10.577 -4.808 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.840 -13.701 -3.458 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.402 -12.626 -4.743 1.00 0.00 H new ATOM 426 N ALA A 26 -2.100 -7.471 -5.139 1.00 0.00 N ATOM 427 CA ALA A 26 -1.956 -6.222 -5.900 1.00 0.00 C ATOM 428 C ALA A 26 -1.072 -5.170 -5.190 1.00 0.00 C ATOM 429 O ALA A 26 -0.880 -5.220 -3.977 1.00 0.00 O ATOM 430 CB ALA A 26 -3.355 -5.654 -6.167 1.00 0.00 C ATOM 0 H ALA A 26 -3.047 -7.643 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.445 -6.456 -6.834 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.269 -4.726 -6.732 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.937 -6.375 -6.741 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.855 -5.457 -5.219 1.00 0.00 H new ATOM 436 N SER A 27 -0.609 -4.156 -5.933 1.00 0.00 N ATOM 437 CA SER A 27 0.152 -3.003 -5.420 1.00 0.00 C ATOM 438 C SER A 27 -0.344 -1.690 -6.025 1.00 0.00 C ATOM 439 O SER A 27 -0.664 -1.641 -7.212 1.00 0.00 O ATOM 440 CB SER A 27 1.644 -3.139 -5.726 1.00 0.00 C ATOM 441 OG SER A 27 1.861 -3.396 -7.100 1.00 0.00 O ATOM 0 H SER A 27 -0.757 -4.112 -6.941 1.00 0.00 H new ATOM 0 HA SER A 27 -0.002 -2.989 -4.341 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.162 -2.224 -5.438 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.068 -3.947 -5.130 1.00 0.00 H new ATOM 0 HG SER A 27 2.823 -3.477 -7.270 1.00 0.00 H new ATOM 447 N GLN A 28 -0.328 -0.622 -5.224 1.00 0.00 N ATOM 448 CA GLN A 28 -0.617 0.756 -5.626 1.00 0.00 C ATOM 449 C GLN A 28 0.289 1.675 -4.809 1.00 0.00 C ATOM 450 O GLN A 28 0.695 1.303 -3.715 1.00 0.00 O ATOM 451 CB GLN A 28 -2.104 1.092 -5.358 1.00 0.00 C ATOM 452 CG GLN A 28 -2.888 1.463 -6.628 1.00 0.00 C ATOM 453 CD GLN A 28 -2.555 2.846 -7.193 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.604 3.511 -6.802 1.00 0.00 O ATOM 455 NE2 GLN A 28 -3.337 3.339 -8.132 1.00 0.00 N ATOM 0 H GLN A 28 -0.103 -0.698 -4.232 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.432 0.889 -6.692 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.582 0.235 -4.883 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.159 1.920 -4.651 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.691 0.713 -7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.955 1.421 -6.408 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.133 2.798 -8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.146 4.262 -8.522 1.00 0.00 H new ATOM 464 N PHE A 29 0.605 2.870 -5.308 1.00 0.00 N ATOM 465 CA PHE A 29 1.284 3.894 -4.507 1.00 0.00 C ATOM 466 C PHE A 29 0.247 4.782 -3.794 1.00 0.00 C ATOM 467 O PHE A 29 0.581 5.417 -2.795 1.00 0.00 O ATOM 468 CB PHE A 29 2.312 4.666 -5.344 1.00 0.00 C ATOM 469 CG PHE A 29 3.604 3.934 -5.729 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.657 2.539 -5.977 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.785 4.690 -5.898 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.827 1.951 -6.484 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.967 4.091 -6.372 1.00 0.00 C ATOM 474 CZ PHE A 29 5.980 2.725 -6.691 1.00 0.00 C ATOM 0 H PHE A 29 0.402 3.155 -6.266 1.00 0.00 H new ATOM 0 HA PHE A 29 1.867 3.416 -3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.823 4.991 -6.262 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.586 5.566 -4.794 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.792 1.925 -5.775 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.781 5.743 -5.660 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.840 0.896 -6.716 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.863 4.682 -6.490 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.873 2.271 -7.094 1.00 0.00 H new ATOM 484 N GLU A 30 -1.010 4.809 -4.272 1.00 0.00 N ATOM 485 CA GLU A 30 -2.124 5.428 -3.546 1.00 0.00 C ATOM 486 C GLU A 30 -2.356 4.639 -2.244 1.00 0.00 C ATOM 487 O GLU A 30 -2.134 3.430 -2.192 1.00 0.00 O ATOM 488 CB GLU A 30 -3.402 5.428 -4.407 1.00 0.00 C ATOM 489 CG GLU A 30 -4.288 6.681 -4.298 1.00 0.00 C ATOM 490 CD GLU A 30 -4.685 7.024 -2.864 1.00 0.00 C ATOM 491 OE1 GLU A 30 -3.835 7.633 -2.167 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.796 6.655 -2.421 1.00 0.00 O ATOM 0 H GLU A 30 -1.277 4.403 -5.169 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.879 6.465 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.113 5.301 -5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.001 4.559 -4.134 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.759 7.529 -4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.191 6.531 -4.890 1.00 0.00 H new ATOM 499 N ARG A 31 -2.728 5.349 -1.179 1.00 0.00 N ATOM 500 CA ARG A 31 -2.983 4.848 0.182 1.00 0.00 C ATOM 501 C ARG A 31 -4.444 4.443 0.440 1.00 0.00 C ATOM 502 O ARG A 31 -5.280 5.324 0.661 1.00 0.00 O ATOM 503 CB ARG A 31 -2.482 5.836 1.256 1.00 0.00 C ATOM 504 CG ARG A 31 -1.175 6.596 0.922 1.00 0.00 C ATOM 505 CD ARG A 31 -1.349 8.121 0.955 1.00 0.00 C ATOM 506 NE ARG A 31 -2.521 8.580 0.170 1.00 0.00 N ATOM 507 CZ ARG A 31 -3.689 8.983 0.653 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.903 9.313 1.901 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.741 8.991 -0.110 1.00 0.00 N ATOM 0 H ARG A 31 -2.870 6.357 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.403 3.928 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.267 6.569 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.332 5.286 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.401 6.308 1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.828 6.296 -0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.459 8.448 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.448 8.594 0.565 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.418 8.586 -0.845 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.141 9.269 2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.832 9.614 2.197 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.669 8.687 -1.081 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.639 9.301 0.262 1.00 0.00 H new ATOM 523 N PRO A 32 -4.810 3.151 0.501 1.00 0.00 N ATOM 524 CA PRO A 32 -6.138 2.731 0.955 1.00 0.00 C ATOM 525 C PRO A 32 -6.621 3.253 2.305 1.00 0.00 C ATOM 526 O PRO A 32 -7.806 3.569 2.424 1.00 0.00 O ATOM 527 CB PRO A 32 -6.140 1.215 0.854 1.00 0.00 C ATOM 528 CG PRO A 32 -5.451 1.160 -0.490 1.00 0.00 C ATOM 529 CD PRO A 32 -4.252 2.063 -0.289 1.00 0.00 C ATOM 0 HA PRO A 32 -6.883 3.198 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.581 0.724 1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.139 0.779 0.850 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.153 0.144 -0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.098 1.518 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.443 1.554 0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.846 2.416 -1.237 1.00 0.00 H new ATOM 537 N SER A 33 -5.716 3.416 3.275 1.00 0.00 N ATOM 538 CA SER A 33 -6.016 3.941 4.616 1.00 0.00 C ATOM 539 C SER A 33 -6.724 5.302 4.588 1.00 0.00 C ATOM 540 O SER A 33 -7.760 5.462 5.233 1.00 0.00 O ATOM 541 CB SER A 33 -4.732 4.063 5.447 1.00 0.00 C ATOM 542 OG SER A 33 -4.011 2.843 5.471 1.00 0.00 O ATOM 0 H SER A 33 -4.731 3.182 3.149 1.00 0.00 H new ATOM 0 HA SER A 33 -6.698 3.224 5.073 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.103 4.851 5.033 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.983 4.358 6.466 1.00 0.00 H new ATOM 0 HG SER A 33 -3.286 2.879 4.813 1.00 0.00 H new ATOM 548 N GLY A 34 -6.209 6.261 3.805 1.00 0.00 N ATOM 549 CA GLY A 34 -6.720 7.637 3.719 1.00 0.00 C ATOM 550 C GLY A 34 -7.127 8.019 2.306 1.00 0.00 C ATOM 551 O GLY A 34 -7.971 7.294 1.735 1.00 0.00 O ATOM 552 OXT GLY A 34 -6.566 9.016 1.805 1.00 0.00 O ATOM 0 H GLY A 34 -5.405 6.097 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.578 7.745 4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.955 8.328 4.073 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 12.011 2.345 -5.336 1.00 0.00 C HETATM 558 C2 NAG A 101 11.488 3.326 -6.418 1.00 0.00 C HETATM 559 C3 NAG A 101 10.176 2.782 -7.016 1.00 0.00 C HETATM 560 C4 NAG A 101 10.392 1.375 -7.564 1.00 0.00 C HETATM 561 C5 NAG A 101 10.885 0.436 -6.466 1.00 0.00 C HETATM 562 C6 NAG A 101 11.173 -0.986 -6.951 1.00 0.00 C HETATM 563 C7 NAG A 101 11.138 5.768 -6.566 1.00 0.00 C HETATM 564 C8 NAG A 101 11.012 7.079 -5.777 1.00 0.00 C HETATM 565 N2 NAG A 101 11.284 4.659 -5.845 1.00 0.00 N HETATM 566 O3 NAG A 101 9.721 3.591 -8.129 1.00 0.00 O HETATM 567 O4 NAG A 101 9.111 0.942 -8.036 1.00 0.00 O HETATM 568 O5 NAG A 101 12.137 0.996 -5.895 1.00 0.00 O HETATM 569 O6 NAG A 101 12.438 -0.974 -7.624 1.00 0.00 O HETATM 570 O7 NAG A 101 11.073 5.726 -7.792 1.00 0.00 O HETATM 0 HO6 NAG A 101 13.011 -0.284 -7.230 1.00 0.00 H new HETATM 0 HO4 NAG A 101 8.616 1.710 -8.391 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.396 4.270 -8.338 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.252 4.742 -4.829 1.00 0.00 H new HETATM 0 H83 NAG A 101 10.140 7.029 -5.124 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.908 7.229 -5.175 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.898 7.912 -6.471 1.00 0.00 H new HETATM 0 H62 NAG A 101 11.195 -1.679 -6.110 1.00 0.00 H new HETATM 0 H61 NAG A 101 10.386 -1.326 -7.624 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.085 0.365 -5.729 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.144 1.370 -8.353 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.439 2.794 -6.213 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.229 3.412 -7.213 1.00 0.00 H new