USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 345 hydrogens (0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HE2:sc= -0.246 K(o=-0.25,f=-0.94) USER MOD Single : A 3 MET CE :methyl -169:sc=-0.00736 (180deg=-0.183) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -1.29! C(o=-1.3!,f=-4.5!) USER MOD Single : A 13 ASN : amide:sc= -0.709 K(o=-0.71,f=0.091) USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= 1.11 (180deg=-0.0529) USER MOD Single : A 18 GLN : amide:sc= 0.00838 K(o=0.0084,f=-0.87) USER MOD Single : A 19 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 37:sc= -2.55! USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.558) USER MOD Single : A 29 CYS SG : rot 140:sc= -0.64 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.491 1.634 0.791 1.00 20.14 N ATOM 2 CA GLY A 1 20.778 0.218 1.144 1.00 23.34 C ATOM 3 C GLY A 1 19.502 -0.550 1.518 1.00 15.45 C ATOM 4 O GLY A 1 19.288 -0.850 2.700 1.00 53.34 O ATOM 0 H1 GLY A 1 21.378 2.117 0.545 1.00 20.14 H new ATOM 0 H2 GLY A 1 19.843 1.665 -0.022 1.00 20.14 H new ATOM 0 H3 GLY A 1 20.050 2.112 1.603 1.00 20.14 H new ATOM 0 HA2 GLY A 1 21.264 -0.274 0.302 1.00 23.34 H new ATOM 0 HA3 GLY A 1 21.478 0.187 1.979 1.00 23.34 H new ATOM 8 N HIS A 2 18.671 -0.866 0.486 1.00 34.25 N ATOM 9 CA HIS A 2 17.338 -1.533 0.596 1.00 71.20 C ATOM 10 C HIS A 2 16.485 -0.975 1.773 1.00 2.51 C ATOM 11 O HIS A 2 16.323 -1.620 2.816 1.00 1.12 O ATOM 12 CB HIS A 2 17.431 -3.104 0.596 1.00 22.34 C ATOM 13 CG HIS A 2 18.225 -3.741 1.736 1.00 74.03 C ATOM 14 ND1 HIS A 2 17.660 -4.083 2.956 1.00 23.33 N ATOM 15 CD2 HIS A 2 19.536 -4.094 1.839 1.00 2.03 C ATOM 16 CE1 HIS A 2 18.576 -4.615 3.738 1.00 15.33 C ATOM 17 NE2 HIS A 2 19.718 -4.628 3.085 1.00 62.02 N ATOM 0 H HIS A 2 18.918 -0.656 -0.481 1.00 34.25 H new ATOM 0 HA HIS A 2 16.799 -1.274 -0.316 1.00 71.20 H new ATOM 0 HB2 HIS A 2 16.418 -3.506 0.620 1.00 22.34 H new ATOM 0 HB3 HIS A 2 17.876 -3.419 -0.348 1.00 22.34 H new ATOM 0 HD1 HIS A 2 16.682 -3.943 3.209 1.00 23.33 H new ATOM 0 HD2 HIS A 2 20.292 -3.974 1.077 1.00 2.03 H new ATOM 0 HE1 HIS A 2 18.417 -4.978 4.743 1.00 15.33 H new ATOM 26 N MET A 3 15.977 0.259 1.596 1.00 34.54 N ATOM 27 CA MET A 3 15.212 0.981 2.632 1.00 50.33 C ATOM 28 C MET A 3 14.110 1.835 1.963 1.00 70.23 C ATOM 29 O MET A 3 14.337 2.352 0.856 1.00 71.14 O ATOM 30 CB MET A 3 16.186 1.882 3.455 1.00 23.51 C ATOM 31 CG MET A 3 15.525 2.726 4.560 1.00 74.54 C ATOM 32 SD MET A 3 16.699 3.744 5.484 1.00 50.03 S ATOM 33 CE MET A 3 17.680 2.520 6.347 1.00 13.22 C ATOM 0 H MET A 3 16.085 0.785 0.729 1.00 34.54 H new ATOM 0 HA MET A 3 14.735 0.270 3.306 1.00 50.33 H new ATOM 0 HB2 MET A 3 16.945 1.246 3.911 1.00 23.51 H new ATOM 0 HB3 MET A 3 16.702 2.553 2.768 1.00 23.51 H new ATOM 0 HG2 MET A 3 14.770 3.372 4.111 1.00 74.54 H new ATOM 0 HG3 MET A 3 15.007 2.063 5.253 1.00 74.54 H new ATOM 0 HE1 MET A 3 18.303 3.013 7.094 1.00 13.22 H new ATOM 0 HE2 MET A 3 17.020 1.806 6.839 1.00 13.22 H new ATOM 0 HE3 MET A 3 18.316 1.995 5.634 1.00 13.22 H new ATOM 43 N PRO A 4 12.881 1.955 2.582 1.00 42.32 N ATOM 44 CA PRO A 4 11.837 2.914 2.133 1.00 15.11 C ATOM 45 C PRO A 4 12.352 4.370 2.035 1.00 32.41 C ATOM 46 O PRO A 4 12.345 5.120 3.025 1.00 73.42 O ATOM 47 CB PRO A 4 10.730 2.763 3.204 1.00 20.05 C ATOM 48 CG PRO A 4 10.885 1.357 3.704 1.00 45.00 C ATOM 49 CD PRO A 4 12.376 1.095 3.700 1.00 23.50 C ATOM 0 HA PRO A 4 11.490 2.699 1.122 1.00 15.11 H new ATOM 0 HB2 PRO A 4 10.854 3.487 4.009 1.00 20.05 H new ATOM 0 HB3 PRO A 4 9.740 2.927 2.778 1.00 20.05 H new ATOM 0 HG2 PRO A 4 10.469 1.247 4.705 1.00 45.00 H new ATOM 0 HG3 PRO A 4 10.360 0.651 3.061 1.00 45.00 H new ATOM 0 HD2 PRO A 4 12.833 1.365 4.652 1.00 23.50 H new ATOM 0 HD3 PRO A 4 12.598 0.042 3.527 1.00 23.50 H new ATOM 57 N LYS A 5 12.855 4.733 0.845 1.00 15.34 N ATOM 58 CA LYS A 5 13.382 6.075 0.550 1.00 51.34 C ATOM 59 C LYS A 5 12.450 6.787 -0.448 1.00 1.03 C ATOM 60 O LYS A 5 11.686 7.680 -0.054 1.00 61.14 O ATOM 61 CB LYS A 5 14.834 5.983 0.004 1.00 23.23 C ATOM 62 CG LYS A 5 15.453 7.344 -0.380 1.00 72.14 C ATOM 63 CD LYS A 5 16.855 7.216 -1.020 1.00 1.31 C ATOM 64 CE LYS A 5 17.422 8.565 -1.483 1.00 4.20 C ATOM 65 NZ LYS A 5 18.740 8.422 -2.158 1.00 23.45 N ATOM 0 H LYS A 5 12.908 4.095 0.051 1.00 15.34 H new ATOM 0 HA LYS A 5 13.415 6.660 1.469 1.00 51.34 H new ATOM 0 HB2 LYS A 5 15.464 5.509 0.757 1.00 23.23 H new ATOM 0 HB3 LYS A 5 14.841 5.334 -0.871 1.00 23.23 H new ATOM 0 HG2 LYS A 5 14.788 7.855 -1.076 1.00 72.14 H new ATOM 0 HG3 LYS A 5 15.523 7.969 0.511 1.00 72.14 H new ATOM 0 HD2 LYS A 5 17.539 6.768 -0.299 1.00 1.31 H new ATOM 0 HD3 LYS A 5 16.800 6.538 -1.872 1.00 1.31 H new ATOM 0 HE2 LYS A 5 16.716 9.038 -2.166 1.00 4.20 H new ATOM 0 HE3 LYS A 5 17.527 9.227 -0.623 1.00 4.20 H new ATOM 0 HZ1 LYS A 5 19.083 9.359 -2.453 1.00 23.45 H new ATOM 0 HZ2 LYS A 5 19.423 7.995 -1.500 1.00 23.45 H new ATOM 0 HZ3 LYS A 5 18.637 7.812 -2.994 1.00 23.45 H new ATOM 79 N ILE A 6 12.504 6.379 -1.737 1.00 65.14 N ATOM 80 CA ILE A 6 11.694 7.011 -2.797 1.00 2.51 C ATOM 81 C ILE A 6 10.242 6.481 -2.752 1.00 43.24 C ATOM 82 O ILE A 6 9.290 7.223 -3.033 1.00 54.34 O ATOM 83 CB ILE A 6 12.332 6.832 -4.235 1.00 54.21 C ATOM 84 CG1 ILE A 6 11.578 7.710 -5.289 1.00 60.24 C ATOM 85 CG2 ILE A 6 12.384 5.343 -4.670 1.00 63.11 C ATOM 86 CD1 ILE A 6 12.194 7.734 -6.679 1.00 71.35 C ATOM 0 H ILE A 6 13.099 5.618 -2.064 1.00 65.14 H new ATOM 0 HA ILE A 6 11.679 8.083 -2.602 1.00 2.51 H new ATOM 0 HB ILE A 6 13.364 7.178 -4.180 1.00 54.21 H new ATOM 0 HG12 ILE A 6 10.553 7.349 -5.371 1.00 60.24 H new ATOM 0 HG13 ILE A 6 11.527 8.733 -4.915 1.00 60.24 H new ATOM 0 HG21 ILE A 6 12.829 5.269 -5.662 1.00 63.11 H new ATOM 0 HG22 ILE A 6 12.986 4.777 -3.959 1.00 63.11 H new ATOM 0 HG23 ILE A 6 11.373 4.936 -4.695 1.00 63.11 H new ATOM 0 HD11 ILE A 6 11.596 8.370 -7.331 1.00 71.35 H new ATOM 0 HD12 ILE A 6 13.209 8.127 -6.620 1.00 71.35 H new ATOM 0 HD13 ILE A 6 12.220 6.722 -7.083 1.00 71.35 H new ATOM 98 N ASN A 7 10.085 5.196 -2.363 1.00 52.11 N ATOM 99 CA ASN A 7 8.763 4.566 -2.201 1.00 5.44 C ATOM 100 C ASN A 7 8.064 5.144 -0.950 1.00 43.42 C ATOM 101 O ASN A 7 8.684 5.285 0.112 1.00 73.24 O ATOM 102 CB ASN A 7 8.890 3.016 -2.124 1.00 35.32 C ATOM 103 CG ASN A 7 9.628 2.501 -0.885 1.00 4.31 C ATOM 104 OD1 ASN A 7 10.841 2.343 -0.902 1.00 70.44 O ATOM 105 ND2 ASN A 7 8.904 2.250 0.198 1.00 21.40 N ATOM 0 H ASN A 7 10.866 4.574 -2.155 1.00 52.11 H new ATOM 0 HA ASN A 7 8.150 4.792 -3.073 1.00 5.44 H new ATOM 0 HB2 ASN A 7 7.891 2.581 -2.144 1.00 35.32 H new ATOM 0 HB3 ASN A 7 9.409 2.662 -3.014 1.00 35.32 H new ATOM 0 HD21 ASN A 7 9.357 1.915 1.048 1.00 21.40 H new ATOM 0 HD22 ASN A 7 7.894 2.392 0.180 1.00 21.40 H new ATOM 112 N GLU A 8 6.782 5.504 -1.097 1.00 53.43 N ATOM 113 CA GLU A 8 6.008 6.207 -0.051 1.00 12.22 C ATOM 114 C GLU A 8 4.910 5.293 0.534 1.00 14.33 C ATOM 115 O GLU A 8 4.106 5.721 1.372 1.00 22.43 O ATOM 116 CB GLU A 8 5.438 7.534 -0.655 1.00 44.54 C ATOM 117 CG GLU A 8 4.661 8.466 0.316 1.00 61.33 C ATOM 118 CD GLU A 8 5.473 8.940 1.537 1.00 64.21 C ATOM 119 OE1 GLU A 8 5.569 8.197 2.537 1.00 43.23 O ATOM 120 OE2 GLU A 8 6.001 10.073 1.513 1.00 73.11 O ATOM 0 H GLU A 8 6.246 5.318 -1.945 1.00 53.43 H new ATOM 0 HA GLU A 8 6.656 6.465 0.787 1.00 12.22 H new ATOM 0 HB2 GLU A 8 6.268 8.100 -1.078 1.00 44.54 H new ATOM 0 HB3 GLU A 8 4.776 7.275 -1.481 1.00 44.54 H new ATOM 0 HG2 GLU A 8 4.318 9.340 -0.237 1.00 61.33 H new ATOM 0 HG3 GLU A 8 3.772 7.942 0.668 1.00 61.33 H new ATOM 127 N ASP A 9 4.904 4.008 0.131 1.00 34.34 N ATOM 128 CA ASP A 9 3.978 3.005 0.679 1.00 4.24 C ATOM 129 C ASP A 9 4.308 2.664 2.145 1.00 21.31 C ATOM 130 O ASP A 9 5.214 3.243 2.758 1.00 31.12 O ATOM 131 CB ASP A 9 4.023 1.730 -0.195 1.00 2.43 C ATOM 132 CG ASP A 9 5.365 0.995 -0.128 1.00 34.44 C ATOM 133 OD1 ASP A 9 6.306 1.456 -0.788 1.00 11.45 O ATOM 134 OD2 ASP A 9 5.478 -0.017 0.592 1.00 53.43 O ATOM 0 H ASP A 9 5.537 3.640 -0.579 1.00 34.34 H new ATOM 0 HA ASP A 9 2.972 3.424 0.663 1.00 4.24 H new ATOM 0 HB2 ASP A 9 3.230 1.053 0.122 1.00 2.43 H new ATOM 0 HB3 ASP A 9 3.816 2.001 -1.230 1.00 2.43 H new ATOM 139 N TRP A 10 3.561 1.706 2.681 1.00 61.20 N ATOM 140 CA TRP A 10 3.751 1.182 4.042 1.00 62.25 C ATOM 141 C TRP A 10 4.360 -0.225 3.923 1.00 35.11 C ATOM 142 O TRP A 10 3.906 -1.033 3.114 1.00 70.00 O ATOM 143 CB TRP A 10 2.390 1.169 4.802 1.00 0.44 C ATOM 144 CG TRP A 10 1.222 0.602 4.002 1.00 10.33 C ATOM 145 CD1 TRP A 10 0.387 1.285 3.151 1.00 23.23 C ATOM 146 CD2 TRP A 10 0.775 -0.762 3.969 1.00 73.52 C ATOM 147 NE1 TRP A 10 -0.556 0.434 2.627 1.00 54.01 N ATOM 148 CE2 TRP A 10 -0.334 -0.827 3.110 1.00 11.25 C ATOM 149 CE3 TRP A 10 1.209 -1.928 4.593 1.00 12.42 C ATOM 150 CZ2 TRP A 10 -1.010 -2.014 2.862 1.00 41.32 C ATOM 151 CZ3 TRP A 10 0.547 -3.101 4.341 1.00 75.42 C ATOM 152 CH2 TRP A 10 -0.557 -3.140 3.482 1.00 31.21 C ATOM 0 H TRP A 10 2.793 1.260 2.180 1.00 61.20 H new ATOM 0 HA TRP A 10 4.427 1.815 4.617 1.00 62.25 H new ATOM 0 HB2 TRP A 10 2.505 0.586 5.716 1.00 0.44 H new ATOM 0 HB3 TRP A 10 2.147 2.188 5.103 1.00 0.44 H new ATOM 0 HD1 TRP A 10 0.461 2.339 2.926 1.00 23.23 H new ATOM 0 HE1 TRP A 10 -1.301 0.699 1.982 1.00 54.01 H new ATOM 0 HE3 TRP A 10 2.054 -1.909 5.265 1.00 12.42 H new ATOM 0 HZ2 TRP A 10 -1.864 -2.044 2.202 1.00 41.32 H new ATOM 0 HZ3 TRP A 10 0.883 -4.012 4.814 1.00 75.42 H new ATOM 0 HH2 TRP A 10 -1.059 -4.080 3.307 1.00 31.21 H new ATOM 163 N LEU A 11 5.413 -0.501 4.691 1.00 33.10 N ATOM 164 CA LEU A 11 6.063 -1.821 4.682 1.00 4.44 C ATOM 165 C LEU A 11 5.259 -2.748 5.622 1.00 62.34 C ATOM 166 O LEU A 11 5.074 -2.417 6.800 1.00 3.54 O ATOM 167 CB LEU A 11 7.572 -1.693 5.097 1.00 75.40 C ATOM 168 CG LEU A 11 8.565 -2.810 4.584 1.00 34.44 C ATOM 169 CD1 LEU A 11 8.346 -4.178 5.269 1.00 71.25 C ATOM 170 CD2 LEU A 11 8.514 -2.939 3.038 1.00 55.42 C ATOM 0 H LEU A 11 5.839 0.170 5.330 1.00 33.10 H new ATOM 0 HA LEU A 11 6.064 -2.253 3.681 1.00 4.44 H new ATOM 0 HB2 LEU A 11 7.938 -0.729 4.743 1.00 75.40 H new ATOM 0 HB3 LEU A 11 7.621 -1.673 6.186 1.00 75.40 H new ATOM 0 HG LEU A 11 9.566 -2.484 4.868 1.00 34.44 H new ATOM 0 HD11 LEU A 11 9.059 -4.901 4.873 1.00 71.25 H new ATOM 0 HD12 LEU A 11 8.493 -4.074 6.344 1.00 71.25 H new ATOM 0 HD13 LEU A 11 7.331 -4.524 5.074 1.00 71.25 H new ATOM 0 HD21 LEU A 11 9.208 -3.715 2.715 1.00 55.42 H new ATOM 0 HD22 LEU A 11 7.503 -3.204 2.728 1.00 55.42 H new ATOM 0 HD23 LEU A 11 8.795 -1.989 2.584 1.00 55.42 H new ATOM 182 N CYS A 12 4.758 -3.882 5.086 1.00 11.23 N ATOM 183 CA CYS A 12 3.947 -4.862 5.848 1.00 34.22 C ATOM 184 C CYS A 12 4.712 -5.441 7.052 1.00 51.21 C ATOM 185 O CYS A 12 5.946 -5.484 7.056 1.00 53.43 O ATOM 186 CB CYS A 12 3.512 -6.034 4.942 1.00 62.13 C ATOM 187 SG CYS A 12 2.687 -7.375 5.845 1.00 5.44 S ATOM 0 H CYS A 12 4.904 -4.146 4.112 1.00 11.23 H new ATOM 0 HA CYS A 12 3.075 -4.319 6.213 1.00 34.22 H new ATOM 0 HB2 CYS A 12 2.840 -5.657 4.171 1.00 62.13 H new ATOM 0 HB3 CYS A 12 4.388 -6.434 4.433 1.00 62.13 H new ATOM 192 N ASN A 13 3.964 -5.915 8.064 1.00 32.31 N ATOM 193 CA ASN A 13 4.541 -6.582 9.249 1.00 1.34 C ATOM 194 C ASN A 13 4.353 -8.106 9.148 1.00 10.15 C ATOM 195 O ASN A 13 5.144 -8.868 9.716 1.00 34.01 O ATOM 196 CB ASN A 13 3.926 -6.036 10.563 1.00 40.14 C ATOM 197 CG ASN A 13 2.448 -6.389 10.757 1.00 33.44 C ATOM 198 OD1 ASN A 13 2.109 -7.438 11.309 1.00 71.35 O ATOM 199 ND2 ASN A 13 1.563 -5.504 10.335 1.00 0.21 N ATOM 0 H ASN A 13 2.946 -5.848 8.086 1.00 32.31 H new ATOM 0 HA ASN A 13 5.609 -6.363 9.273 1.00 1.34 H new ATOM 0 HB2 ASN A 13 4.495 -6.426 11.407 1.00 40.14 H new ATOM 0 HB3 ASN A 13 4.034 -4.952 10.579 1.00 40.14 H new ATOM 0 HD21 ASN A 13 0.566 -5.679 10.462 1.00 0.21 H new ATOM 0 HD22 ASN A 13 1.876 -4.646 9.882 1.00 0.21 H new ATOM 206 N LYS A 14 3.291 -8.537 8.431 1.00 62.24 N ATOM 207 CA LYS A 14 2.984 -9.963 8.232 1.00 34.31 C ATOM 208 C LYS A 14 3.893 -10.557 7.128 1.00 2.55 C ATOM 209 O LYS A 14 4.816 -11.327 7.444 1.00 33.30 O ATOM 210 CB LYS A 14 1.477 -10.177 7.903 1.00 72.23 C ATOM 211 CG LYS A 14 0.488 -9.687 9.000 1.00 35.52 C ATOM 212 CD LYS A 14 -0.962 -10.199 8.763 1.00 42.42 C ATOM 213 CE LYS A 14 -2.019 -9.529 9.667 1.00 11.14 C ATOM 214 NZ LYS A 14 -1.706 -9.636 11.118 1.00 60.34 N ATOM 0 H LYS A 14 2.629 -7.907 7.978 1.00 62.24 H new ATOM 0 HA LYS A 14 3.187 -10.491 9.163 1.00 34.31 H new ATOM 0 HB2 LYS A 14 1.247 -9.660 6.971 1.00 72.23 H new ATOM 0 HB3 LYS A 14 1.306 -11.239 7.729 1.00 72.23 H new ATOM 0 HG2 LYS A 14 0.835 -10.026 9.976 1.00 35.52 H new ATOM 0 HG3 LYS A 14 0.486 -8.597 9.023 1.00 35.52 H new ATOM 0 HD2 LYS A 14 -1.230 -10.030 7.720 1.00 42.42 H new ATOM 0 HD3 LYS A 14 -0.988 -11.276 8.928 1.00 42.42 H new ATOM 0 HE2 LYS A 14 -2.103 -8.476 9.397 1.00 11.14 H new ATOM 0 HE3 LYS A 14 -2.991 -9.985 9.477 1.00 11.14 H new ATOM 0 HZ1 LYS A 14 -2.564 -9.909 11.639 1.00 60.34 H new ATOM 0 HZ2 LYS A 14 -0.970 -10.356 11.262 1.00 60.34 H new ATOM 0 HZ3 LYS A 14 -1.366 -8.718 11.468 1.00 60.34 H new ATOM 228 N CYS A 15 3.664 -10.174 5.835 1.00 74.11 N ATOM 229 CA CYS A 15 4.466 -10.690 4.711 1.00 1.32 C ATOM 230 C CYS A 15 5.778 -9.901 4.577 1.00 12.22 C ATOM 231 O CYS A 15 6.825 -10.463 4.232 1.00 1.12 O ATOM 232 CB CYS A 15 3.661 -10.609 3.411 1.00 41.02 C ATOM 233 SG CYS A 15 3.099 -8.937 2.983 1.00 32.04 S ATOM 0 H CYS A 15 2.935 -9.516 5.560 1.00 74.11 H new ATOM 0 HA CYS A 15 4.712 -11.733 4.909 1.00 1.32 H new ATOM 0 HB2 CYS A 15 4.272 -10.994 2.595 1.00 41.02 H new ATOM 0 HB3 CYS A 15 2.792 -11.262 3.494 1.00 41.02 H new ATOM 238 N GLY A 16 5.705 -8.600 4.870 1.00 15.01 N ATOM 239 CA GLY A 16 6.855 -7.704 4.801 1.00 21.34 C ATOM 240 C GLY A 16 7.110 -7.178 3.395 1.00 65.32 C ATOM 241 O GLY A 16 8.263 -6.920 3.040 1.00 62.31 O ATOM 0 H GLY A 16 4.843 -8.140 5.162 1.00 15.01 H new ATOM 0 HA2 GLY A 16 6.695 -6.863 5.475 1.00 21.34 H new ATOM 0 HA3 GLY A 16 7.742 -8.231 5.153 1.00 21.34 H new ATOM 245 N VAL A 17 6.039 -7.025 2.584 1.00 32.25 N ATOM 246 CA VAL A 17 6.158 -6.570 1.173 1.00 12.43 C ATOM 247 C VAL A 17 6.077 -5.036 1.043 1.00 23.32 C ATOM 248 O VAL A 17 5.520 -4.343 1.901 1.00 12.53 O ATOM 249 CB VAL A 17 5.077 -7.225 0.231 1.00 43.11 C ATOM 250 CG1 VAL A 17 5.194 -8.760 0.254 1.00 64.41 C ATOM 251 CG2 VAL A 17 3.642 -6.759 0.584 1.00 71.45 C ATOM 0 H VAL A 17 5.080 -7.209 2.879 1.00 32.25 H new ATOM 0 HA VAL A 17 7.146 -6.900 0.851 1.00 12.43 H new ATOM 0 HB VAL A 17 5.276 -6.885 -0.785 1.00 43.11 H new ATOM 0 HG11 VAL A 17 4.439 -9.192 -0.403 1.00 64.41 H new ATOM 0 HG12 VAL A 17 6.186 -9.055 -0.090 1.00 64.41 H new ATOM 0 HG13 VAL A 17 5.040 -9.121 1.271 1.00 64.41 H new ATOM 0 HG21 VAL A 17 2.929 -7.234 -0.090 1.00 71.45 H new ATOM 0 HG22 VAL A 17 3.411 -7.038 1.612 1.00 71.45 H new ATOM 0 HG23 VAL A 17 3.575 -5.676 0.478 1.00 71.45 H new ATOM 261 N GLN A 18 6.662 -4.542 -0.052 1.00 41.23 N ATOM 262 CA GLN A 18 6.551 -3.153 -0.508 1.00 21.44 C ATOM 263 C GLN A 18 5.366 -3.085 -1.495 1.00 34.24 C ATOM 264 O GLN A 18 5.353 -3.817 -2.493 1.00 31.51 O ATOM 265 CB GLN A 18 7.909 -2.734 -1.167 1.00 2.54 C ATOM 266 CG GLN A 18 8.007 -1.272 -1.696 1.00 63.43 C ATOM 267 CD GLN A 18 7.424 -1.046 -3.107 1.00 14.13 C ATOM 268 OE1 GLN A 18 7.409 -1.948 -3.951 1.00 55.50 O ATOM 269 NE2 GLN A 18 6.946 0.160 -3.375 1.00 61.24 N ATOM 0 H GLN A 18 7.243 -5.115 -0.664 1.00 41.23 H new ATOM 0 HA GLN A 18 6.360 -2.459 0.310 1.00 21.44 H new ATOM 0 HB2 GLN A 18 8.703 -2.886 -0.436 1.00 2.54 H new ATOM 0 HB3 GLN A 18 8.107 -3.411 -1.998 1.00 2.54 H new ATOM 0 HG2 GLN A 18 7.491 -0.614 -0.997 1.00 63.43 H new ATOM 0 HG3 GLN A 18 9.055 -0.973 -1.701 1.00 63.43 H new ATOM 0 HE21 GLN A 18 6.970 0.888 -2.661 1.00 61.24 H new ATOM 0 HE22 GLN A 18 6.554 0.360 -4.295 1.00 61.24 H new ATOM 278 N ASN A 19 4.367 -2.233 -1.210 1.00 11.43 N ATOM 279 CA ASN A 19 3.131 -2.127 -2.026 1.00 13.00 C ATOM 280 C ASN A 19 3.068 -0.780 -2.778 1.00 63.14 C ATOM 281 O ASN A 19 4.080 -0.095 -2.920 1.00 72.31 O ATOM 282 CB ASN A 19 1.888 -2.365 -1.128 1.00 33.23 C ATOM 283 CG ASN A 19 1.724 -1.333 -0.015 1.00 32.34 C ATOM 284 OD1 ASN A 19 1.062 -0.308 -0.178 1.00 25.10 O ATOM 285 ND2 ASN A 19 2.309 -1.616 1.118 1.00 24.44 N ATOM 0 H ASN A 19 4.386 -1.598 -0.412 1.00 11.43 H new ATOM 0 HA ASN A 19 3.142 -2.902 -2.793 1.00 13.00 H new ATOM 0 HB2 ASN A 19 0.994 -2.358 -1.752 1.00 33.23 H new ATOM 0 HB3 ASN A 19 1.958 -3.357 -0.683 1.00 33.23 H new ATOM 0 HD21 ASN A 19 2.226 -0.977 1.908 1.00 24.44 H new ATOM 0 HD22 ASN A 19 2.849 -2.476 1.212 1.00 24.44 H new ATOM 292 N PHE A 20 1.878 -0.423 -3.308 1.00 65.25 N ATOM 293 CA PHE A 20 1.700 0.765 -4.182 1.00 31.11 C ATOM 294 C PHE A 20 1.085 1.960 -3.416 1.00 1.41 C ATOM 295 O PHE A 20 0.627 2.938 -4.023 1.00 64.52 O ATOM 296 CB PHE A 20 0.797 0.331 -5.371 1.00 30.41 C ATOM 297 CG PHE A 20 0.711 1.354 -6.508 1.00 2.40 C ATOM 298 CD1 PHE A 20 1.869 1.794 -7.152 1.00 32.31 C ATOM 299 CD2 PHE A 20 -0.517 1.873 -6.932 1.00 52.14 C ATOM 300 CE1 PHE A 20 1.807 2.736 -8.173 1.00 12.43 C ATOM 301 CE2 PHE A 20 -0.577 2.814 -7.950 1.00 74.43 C ATOM 302 CZ PHE A 20 0.584 3.236 -8.577 1.00 30.21 C ATOM 0 H PHE A 20 1.016 -0.944 -3.146 1.00 65.25 H new ATOM 0 HA PHE A 20 2.669 1.111 -4.542 1.00 31.11 H new ATOM 0 HB2 PHE A 20 1.174 -0.610 -5.773 1.00 30.41 H new ATOM 0 HB3 PHE A 20 -0.208 0.138 -4.996 1.00 30.41 H new ATOM 0 HD1 PHE A 20 2.828 1.397 -6.853 1.00 32.31 H new ATOM 0 HD2 PHE A 20 -1.429 1.537 -6.461 1.00 52.14 H new ATOM 0 HE1 PHE A 20 2.714 3.077 -8.650 1.00 12.43 H new ATOM 0 HE2 PHE A 20 -1.531 3.218 -8.254 1.00 74.43 H new ATOM 0 HZ PHE A 20 0.533 3.955 -9.381 1.00 30.21 H new ATOM 312 N LYS A 21 1.190 1.905 -2.082 1.00 13.04 N ATOM 313 CA LYS A 21 0.577 2.846 -1.119 1.00 64.22 C ATOM 314 C LYS A 21 -0.973 2.828 -1.119 1.00 71.22 C ATOM 315 O LYS A 21 -1.580 2.885 -0.042 1.00 54.53 O ATOM 316 CB LYS A 21 1.113 4.296 -1.273 1.00 2.32 C ATOM 317 CG LYS A 21 0.842 5.178 -0.037 1.00 11.33 C ATOM 318 CD LYS A 21 1.388 6.616 -0.174 1.00 53.54 C ATOM 319 CE LYS A 21 1.208 7.440 1.117 1.00 25.15 C ATOM 320 NZ LYS A 21 -0.218 7.686 1.450 1.00 42.24 N ATOM 0 H LYS A 21 1.727 1.173 -1.618 1.00 13.04 H new ATOM 0 HA LYS A 21 0.890 2.474 -0.143 1.00 64.22 H new ATOM 0 HB2 LYS A 21 2.187 4.262 -1.459 1.00 2.32 H new ATOM 0 HB3 LYS A 21 0.653 4.756 -2.148 1.00 2.32 H new ATOM 0 HG2 LYS A 21 -0.233 5.221 0.140 1.00 11.33 H new ATOM 0 HG3 LYS A 21 1.291 4.710 0.839 1.00 11.33 H new ATOM 0 HD2 LYS A 21 2.446 6.577 -0.432 1.00 53.54 H new ATOM 0 HD3 LYS A 21 0.878 7.118 -0.996 1.00 53.54 H new ATOM 0 HE2 LYS A 21 1.685 6.917 1.946 1.00 25.15 H new ATOM 0 HE3 LYS A 21 1.720 8.396 1.007 1.00 25.15 H new ATOM 0 HZ1 LYS A 21 -0.279 8.244 2.326 1.00 42.24 H new ATOM 0 HZ2 LYS A 21 -0.670 8.210 0.674 1.00 42.24 H new ATOM 0 HZ3 LYS A 21 -0.705 6.777 1.584 1.00 42.24 H new ATOM 334 N ARG A 22 -1.612 2.774 -2.310 1.00 40.31 N ATOM 335 CA ARG A 22 -3.079 2.696 -2.452 1.00 34.21 C ATOM 336 C ARG A 22 -3.564 1.264 -2.169 1.00 62.40 C ATOM 337 O ARG A 22 -4.092 0.557 -3.037 1.00 23.34 O ATOM 338 CB ARG A 22 -3.511 3.183 -3.862 1.00 70.43 C ATOM 339 CG ARG A 22 -3.071 4.626 -4.204 1.00 73.44 C ATOM 340 CD ARG A 22 -3.553 5.646 -3.151 1.00 15.32 C ATOM 341 NE ARG A 22 -3.069 7.016 -3.398 1.00 2.43 N ATOM 342 CZ ARG A 22 -1.801 7.435 -3.225 1.00 33.54 C ATOM 343 NH1 ARG A 22 -0.847 6.609 -2.804 1.00 61.43 N ATOM 344 NH2 ARG A 22 -1.503 8.702 -3.420 1.00 21.23 N ATOM 0 H ARG A 22 -1.119 2.784 -3.203 1.00 40.31 H new ATOM 0 HA ARG A 22 -3.546 3.355 -1.720 1.00 34.21 H new ATOM 0 HB2 ARG A 22 -3.099 2.504 -4.609 1.00 70.43 H new ATOM 0 HB3 ARG A 22 -4.597 3.120 -3.938 1.00 70.43 H new ATOM 0 HG2 ARG A 22 -1.984 4.666 -4.275 1.00 73.44 H new ATOM 0 HG3 ARG A 22 -3.465 4.902 -5.182 1.00 73.44 H new ATOM 0 HD2 ARG A 22 -4.643 5.651 -3.134 1.00 15.32 H new ATOM 0 HD3 ARG A 22 -3.220 5.323 -2.165 1.00 15.32 H new ATOM 0 HE ARG A 22 -3.749 7.702 -3.726 1.00 2.43 H new ATOM 0 HH11 ARG A 22 -1.069 5.634 -2.604 1.00 61.43 H new ATOM 0 HH12 ARG A 22 0.106 6.951 -2.681 1.00 61.43 H new ATOM 0 HH21 ARG A 22 -2.230 9.360 -3.700 1.00 21.23 H new ATOM 0 HH22 ARG A 22 -0.545 9.026 -3.291 1.00 21.23 H new ATOM 358 N ARG A 23 -3.344 0.854 -0.927 1.00 10.11 N ATOM 359 CA ARG A 23 -3.600 -0.484 -0.435 1.00 43.13 C ATOM 360 C ARG A 23 -4.194 -0.377 0.968 1.00 73.15 C ATOM 361 O ARG A 23 -3.516 0.072 1.898 1.00 22.21 O ATOM 362 CB ARG A 23 -2.275 -1.300 -0.420 1.00 64.04 C ATOM 363 CG ARG A 23 -1.710 -1.704 -1.809 1.00 71.32 C ATOM 364 CD ARG A 23 -2.414 -2.916 -2.446 1.00 3.15 C ATOM 365 NE ARG A 23 -3.833 -2.667 -2.756 1.00 61.21 N ATOM 366 CZ ARG A 23 -4.413 -2.801 -3.961 1.00 11.32 C ATOM 367 NH1 ARG A 23 -3.707 -3.188 -5.027 1.00 75.11 N ATOM 368 NH2 ARG A 23 -5.700 -2.535 -4.086 1.00 54.43 N ATOM 0 H ARG A 23 -2.967 1.473 -0.209 1.00 10.11 H new ATOM 0 HA ARG A 23 -4.306 -1.002 -1.085 1.00 43.13 H new ATOM 0 HB2 ARG A 23 -1.517 -0.716 0.103 1.00 64.04 H new ATOM 0 HB3 ARG A 23 -2.436 -2.207 0.163 1.00 64.04 H new ATOM 0 HG2 ARG A 23 -1.793 -0.853 -2.485 1.00 71.32 H new ATOM 0 HG3 ARG A 23 -0.648 -1.927 -1.706 1.00 71.32 H new ATOM 0 HD2 ARG A 23 -1.892 -3.191 -3.362 1.00 3.15 H new ATOM 0 HD3 ARG A 23 -2.341 -3.767 -1.769 1.00 3.15 H new ATOM 0 HE ARG A 23 -4.430 -2.365 -1.986 1.00 61.21 H new ATOM 0 HH11 ARG A 23 -2.711 -3.387 -4.934 1.00 75.11 H new ATOM 0 HH12 ARG A 23 -4.164 -3.284 -5.934 1.00 75.11 H new ATOM 0 HH21 ARG A 23 -6.239 -2.233 -3.275 1.00 54.43 H new ATOM 0 HH22 ARG A 23 -6.155 -2.632 -4.994 1.00 54.43 H new ATOM 382 N GLU A 24 -5.485 -0.713 1.080 1.00 70.20 N ATOM 383 CA GLU A 24 -6.157 -0.946 2.370 1.00 45.33 C ATOM 384 C GLU A 24 -5.514 -2.153 3.065 1.00 42.22 C ATOM 385 O GLU A 24 -5.369 -2.190 4.284 1.00 24.13 O ATOM 386 CB GLU A 24 -7.677 -1.184 2.139 1.00 10.55 C ATOM 387 CG GLU A 24 -8.474 -1.659 3.378 1.00 51.23 C ATOM 388 CD GLU A 24 -9.978 -1.818 3.102 1.00 70.33 C ATOM 389 OE1 GLU A 24 -10.354 -2.724 2.326 1.00 2.31 O ATOM 390 OE2 GLU A 24 -10.792 -1.050 3.667 1.00 2.43 O ATOM 0 H GLU A 24 -6.099 -0.832 0.274 1.00 70.20 H new ATOM 0 HA GLU A 24 -6.043 -0.071 3.010 1.00 45.33 H new ATOM 0 HB2 GLU A 24 -8.121 -0.257 1.777 1.00 10.55 H new ATOM 0 HB3 GLU A 24 -7.795 -1.924 1.348 1.00 10.55 H new ATOM 0 HG2 GLU A 24 -8.070 -2.612 3.719 1.00 51.23 H new ATOM 0 HG3 GLU A 24 -8.333 -0.945 4.189 1.00 51.23 H new ATOM 397 N LYS A 25 -5.161 -3.146 2.242 1.00 33.54 N ATOM 398 CA LYS A 25 -4.445 -4.356 2.643 1.00 1.43 C ATOM 399 C LYS A 25 -3.390 -4.685 1.587 1.00 1.52 C ATOM 400 O LYS A 25 -3.496 -4.230 0.440 1.00 11.32 O ATOM 401 CB LYS A 25 -5.438 -5.542 2.814 1.00 23.24 C ATOM 402 CG LYS A 25 -6.402 -5.381 4.009 1.00 53.03 C ATOM 403 CD LYS A 25 -7.406 -6.541 4.144 1.00 14.23 C ATOM 404 CE LYS A 25 -8.310 -6.366 5.369 1.00 12.45 C ATOM 405 NZ LYS A 25 -9.314 -7.446 5.480 1.00 72.35 N ATOM 0 H LYS A 25 -5.374 -3.126 1.245 1.00 33.54 H new ATOM 0 HA LYS A 25 -3.954 -4.188 3.602 1.00 1.43 H new ATOM 0 HB2 LYS A 25 -6.022 -5.649 1.900 1.00 23.24 H new ATOM 0 HB3 LYS A 25 -4.870 -6.464 2.939 1.00 23.24 H new ATOM 0 HG2 LYS A 25 -5.821 -5.304 4.928 1.00 53.03 H new ATOM 0 HG3 LYS A 25 -6.951 -4.446 3.900 1.00 53.03 H new ATOM 0 HD2 LYS A 25 -8.019 -6.599 3.244 1.00 14.23 H new ATOM 0 HD3 LYS A 25 -6.865 -7.484 4.222 1.00 14.23 H new ATOM 0 HE2 LYS A 25 -7.698 -6.347 6.271 1.00 12.45 H new ATOM 0 HE3 LYS A 25 -8.819 -5.404 5.309 1.00 12.45 H new ATOM 0 HZ1 LYS A 25 -9.903 -7.287 6.322 1.00 72.35 H new ATOM 0 HZ2 LYS A 25 -9.916 -7.449 4.632 1.00 72.35 H new ATOM 0 HZ3 LYS A 25 -8.830 -8.363 5.564 1.00 72.35 H new ATOM 419 N CYS A 26 -2.379 -5.486 1.980 1.00 34.24 N ATOM 420 CA CYS A 26 -1.328 -5.985 1.057 1.00 32.55 C ATOM 421 C CYS A 26 -1.942 -6.705 -0.159 1.00 33.11 C ATOM 422 O CYS A 26 -2.986 -7.368 -0.042 1.00 44.31 O ATOM 423 CB CYS A 26 -0.340 -6.928 1.784 1.00 64.11 C ATOM 424 SG CYS A 26 0.956 -6.063 2.705 1.00 53.02 S ATOM 0 H CYS A 26 -2.264 -5.807 2.941 1.00 34.24 H new ATOM 0 HA CYS A 26 -0.778 -5.114 0.702 1.00 32.55 H new ATOM 0 HB2 CYS A 26 -0.898 -7.563 2.472 1.00 64.11 H new ATOM 0 HB3 CYS A 26 0.126 -7.585 1.050 1.00 64.11 H new ATOM 0 HG CYS A 26 0.463 -4.986 3.241 1.00 53.02 H new ATOM 429 N PHE A 27 -1.249 -6.600 -1.307 1.00 21.23 N ATOM 430 CA PHE A 27 -1.720 -7.140 -2.602 1.00 62.01 C ATOM 431 C PHE A 27 -1.706 -8.688 -2.645 1.00 31.23 C ATOM 432 O PHE A 27 -2.199 -9.291 -3.607 1.00 22.42 O ATOM 433 CB PHE A 27 -0.881 -6.541 -3.774 1.00 64.51 C ATOM 434 CG PHE A 27 0.623 -6.860 -3.757 1.00 32.13 C ATOM 435 CD1 PHE A 27 1.518 -6.061 -3.037 1.00 25.24 C ATOM 436 CD2 PHE A 27 1.145 -7.941 -4.478 1.00 1.31 C ATOM 437 CE1 PHE A 27 2.874 -6.335 -3.034 1.00 12.24 C ATOM 438 CE2 PHE A 27 2.501 -8.211 -4.468 1.00 53.43 C ATOM 439 CZ PHE A 27 3.363 -7.411 -3.749 1.00 54.23 C ATOM 0 H PHE A 27 -0.342 -6.137 -1.366 1.00 21.23 H new ATOM 0 HA PHE A 27 -2.761 -6.838 -2.718 1.00 62.01 H new ATOM 0 HB2 PHE A 27 -1.298 -6.901 -4.714 1.00 64.51 H new ATOM 0 HB3 PHE A 27 -1.003 -5.458 -3.765 1.00 64.51 H new ATOM 0 HD1 PHE A 27 1.145 -5.218 -2.475 1.00 25.24 H new ATOM 0 HD2 PHE A 27 0.480 -8.572 -5.049 1.00 1.31 H new ATOM 0 HE1 PHE A 27 3.550 -5.708 -2.473 1.00 12.24 H new ATOM 0 HE2 PHE A 27 2.886 -9.052 -5.026 1.00 53.43 H new ATOM 0 HZ PHE A 27 4.421 -7.626 -3.745 1.00 54.23 H new ATOM 449 N LYS A 28 -1.155 -9.328 -1.595 1.00 61.22 N ATOM 450 CA LYS A 28 -0.979 -10.788 -1.552 1.00 10.12 C ATOM 451 C LYS A 28 -1.324 -11.355 -0.161 1.00 2.42 C ATOM 452 O LYS A 28 -2.021 -12.372 -0.056 1.00 55.55 O ATOM 453 CB LYS A 28 0.476 -11.137 -2.018 1.00 54.15 C ATOM 454 CG LYS A 28 1.641 -10.350 -1.332 1.00 64.51 C ATOM 455 CD LYS A 28 2.152 -10.993 -0.022 1.00 74.02 C ATOM 456 CE LYS A 28 2.689 -12.428 -0.217 1.00 62.44 C ATOM 457 NZ LYS A 28 3.084 -13.059 1.069 1.00 32.21 N ATOM 0 H LYS A 28 -0.822 -8.848 -0.759 1.00 61.22 H new ATOM 0 HA LYS A 28 -1.677 -11.267 -2.239 1.00 10.12 H new ATOM 0 HB2 LYS A 28 0.640 -12.202 -1.852 1.00 54.15 H new ATOM 0 HB3 LYS A 28 0.539 -10.969 -3.093 1.00 54.15 H new ATOM 0 HG2 LYS A 28 2.472 -10.269 -2.033 1.00 64.51 H new ATOM 0 HG3 LYS A 28 1.304 -9.336 -1.119 1.00 64.51 H new ATOM 0 HD2 LYS A 28 2.942 -10.370 0.397 1.00 74.02 H new ATOM 0 HD3 LYS A 28 1.341 -11.011 0.706 1.00 74.02 H new ATOM 0 HE2 LYS A 28 1.925 -13.038 -0.699 1.00 62.44 H new ATOM 0 HE3 LYS A 28 3.548 -12.405 -0.887 1.00 62.44 H new ATOM 0 HZ1 LYS A 28 3.079 -14.094 0.964 1.00 32.21 H new ATOM 0 HZ2 LYS A 28 4.039 -12.742 1.332 1.00 32.21 H new ATOM 0 HZ3 LYS A 28 2.411 -12.783 1.812 1.00 32.21 H new ATOM 471 N CYS A 29 -0.852 -10.682 0.904 1.00 24.15 N ATOM 472 CA CYS A 29 -1.005 -11.155 2.281 1.00 44.10 C ATOM 473 C CYS A 29 -2.408 -10.861 2.833 1.00 4.04 C ATOM 474 O CYS A 29 -3.226 -11.777 2.949 1.00 3.02 O ATOM 475 CB CYS A 29 0.081 -10.499 3.126 1.00 10.10 C ATOM 476 SG CYS A 29 0.042 -10.936 4.888 1.00 33.24 S ATOM 0 H CYS A 29 -0.354 -9.795 0.828 1.00 24.15 H new ATOM 0 HA CYS A 29 -0.894 -12.239 2.312 1.00 44.10 H new ATOM 0 HB2 CYS A 29 1.054 -10.774 2.719 1.00 10.10 H new ATOM 0 HB3 CYS A 29 -0.009 -9.417 3.032 1.00 10.10 H new ATOM 0 HG CYS A 29 1.256 -11.104 5.321 1.00 33.24 H new ATOM 481 N GLY A 30 -2.694 -9.581 3.145 1.00 34.42 N ATOM 482 CA GLY A 30 -4.009 -9.175 3.667 1.00 23.23 C ATOM 483 C GLY A 30 -3.938 -8.458 5.005 1.00 13.24 C ATOM 484 O GLY A 30 -4.962 -8.312 5.686 1.00 10.24 O ATOM 0 H GLY A 30 -2.030 -8.813 3.044 1.00 34.42 H new ATOM 0 HA2 GLY A 30 -4.493 -8.523 2.940 1.00 23.23 H new ATOM 0 HA3 GLY A 30 -4.638 -10.059 3.771 1.00 23.23 H new ATOM 488 N VAL A 31 -2.723 -8.010 5.394 1.00 62.44 N ATOM 489 CA VAL A 31 -2.527 -7.156 6.582 1.00 10.44 C ATOM 490 C VAL A 31 -3.241 -5.804 6.367 1.00 24.35 C ATOM 491 O VAL A 31 -3.106 -5.227 5.284 1.00 32.00 O ATOM 492 CB VAL A 31 -0.996 -6.912 6.874 1.00 21.15 C ATOM 493 CG1 VAL A 31 -0.290 -6.260 5.676 1.00 74.30 C ATOM 494 CG2 VAL A 31 -0.783 -6.078 8.155 1.00 4.03 C ATOM 0 H VAL A 31 -1.860 -8.229 4.897 1.00 62.44 H new ATOM 0 HA VAL A 31 -2.953 -7.669 7.444 1.00 10.44 H new ATOM 0 HB VAL A 31 -0.546 -7.891 7.037 1.00 21.15 H new ATOM 0 HG11 VAL A 31 0.763 -6.107 5.913 1.00 74.30 H new ATOM 0 HG12 VAL A 31 -0.375 -6.910 4.805 1.00 74.30 H new ATOM 0 HG13 VAL A 31 -0.756 -5.299 5.458 1.00 74.30 H new ATOM 0 HG21 VAL A 31 0.284 -5.932 8.321 1.00 4.03 H new ATOM 0 HG22 VAL A 31 -1.269 -5.109 8.043 1.00 4.03 H new ATOM 0 HG23 VAL A 31 -1.214 -6.603 9.007 1.00 4.03 H new ATOM 504 N PRO A 32 -4.030 -5.286 7.355 1.00 14.23 N ATOM 505 CA PRO A 32 -4.611 -3.938 7.239 1.00 32.03 C ATOM 506 C PRO A 32 -3.519 -2.842 7.242 1.00 33.22 C ATOM 507 O PRO A 32 -2.445 -2.996 7.854 1.00 64.10 O ATOM 508 CB PRO A 32 -5.545 -3.825 8.475 1.00 73.22 C ATOM 509 CG PRO A 32 -5.005 -4.823 9.458 1.00 60.02 C ATOM 510 CD PRO A 32 -4.436 -5.956 8.624 1.00 10.30 C ATOM 0 HA PRO A 32 -5.146 -3.794 6.300 1.00 32.03 H new ATOM 0 HB2 PRO A 32 -5.533 -2.817 8.889 1.00 73.22 H new ATOM 0 HB3 PRO A 32 -6.579 -4.049 8.211 1.00 73.22 H new ATOM 0 HG2 PRO A 32 -4.236 -4.376 10.087 1.00 60.02 H new ATOM 0 HG3 PRO A 32 -5.791 -5.182 10.122 1.00 60.02 H new ATOM 0 HD2 PRO A 32 -3.587 -6.430 9.117 1.00 10.30 H new ATOM 0 HD3 PRO A 32 -5.177 -6.735 8.447 1.00 10.30 H new ATOM 518 N LYS A 33 -3.819 -1.741 6.548 1.00 71.33 N ATOM 519 CA LYS A 33 -2.943 -0.566 6.464 1.00 52.31 C ATOM 520 C LYS A 33 -2.777 0.069 7.865 1.00 20.51 C ATOM 521 O LYS A 33 -1.718 0.579 8.189 1.00 12.24 O ATOM 522 CB LYS A 33 -3.514 0.479 5.464 1.00 41.21 C ATOM 523 CG LYS A 33 -2.571 1.678 5.183 1.00 50.44 C ATOM 524 CD LYS A 33 -3.298 2.910 4.603 1.00 11.21 C ATOM 525 CE LYS A 33 -4.336 3.494 5.583 1.00 22.50 C ATOM 526 NZ LYS A 33 -4.928 4.767 5.090 1.00 63.31 N ATOM 0 H LYS A 33 -4.687 -1.638 6.022 1.00 71.33 H new ATOM 0 HA LYS A 33 -1.967 -0.887 6.100 1.00 52.31 H new ATOM 0 HB2 LYS A 33 -3.736 -0.022 4.522 1.00 41.21 H new ATOM 0 HB3 LYS A 33 -4.458 0.859 5.854 1.00 41.21 H new ATOM 0 HG2 LYS A 33 -2.073 1.963 6.110 1.00 50.44 H new ATOM 0 HG3 LYS A 33 -1.794 1.363 4.487 1.00 50.44 H new ATOM 0 HD2 LYS A 33 -2.565 3.677 4.354 1.00 11.21 H new ATOM 0 HD3 LYS A 33 -3.796 2.631 3.674 1.00 11.21 H new ATOM 0 HE2 LYS A 33 -5.130 2.765 5.743 1.00 22.50 H new ATOM 0 HE3 LYS A 33 -3.862 3.667 6.549 1.00 22.50 H new ATOM 0 HZ1 LYS A 33 -5.619 5.120 5.783 1.00 63.31 H new ATOM 0 HZ2 LYS A 33 -4.175 5.473 4.961 1.00 63.31 H new ATOM 0 HZ3 LYS A 33 -5.404 4.599 4.181 1.00 63.31 H new ATOM 540 N SER A 34 -3.834 -0.023 8.700 1.00 35.34 N ATOM 541 CA SER A 34 -3.840 0.491 10.090 1.00 13.02 C ATOM 542 C SER A 34 -2.797 -0.231 10.985 1.00 63.21 C ATOM 543 O SER A 34 -2.432 0.270 12.057 1.00 74.34 O ATOM 544 CB SER A 34 -5.266 0.338 10.684 1.00 4.53 C ATOM 545 OG SER A 34 -5.361 0.851 12.006 1.00 32.32 O ATOM 0 H SER A 34 -4.715 -0.459 8.428 1.00 35.34 H new ATOM 0 HA SER A 34 -3.559 1.544 10.065 1.00 13.02 H new ATOM 0 HB2 SER A 34 -5.980 0.856 10.044 1.00 4.53 H new ATOM 0 HB3 SER A 34 -5.545 -0.716 10.685 1.00 4.53 H new ATOM 0 HG SER A 34 -6.276 0.734 12.337 1.00 32.32 H new ATOM 551 N GLU A 35 -2.319 -1.401 10.527 1.00 75.52 N ATOM 552 CA GLU A 35 -1.378 -2.266 11.281 1.00 72.20 C ATOM 553 C GLU A 35 0.088 -2.087 10.790 1.00 53.32 C ATOM 554 O GLU A 35 0.979 -2.829 11.210 1.00 31.03 O ATOM 555 CB GLU A 35 -1.842 -3.752 11.137 1.00 1.12 C ATOM 556 CG GLU A 35 -1.301 -4.718 12.206 1.00 63.24 C ATOM 557 CD GLU A 35 -1.708 -6.176 11.949 1.00 1.42 C ATOM 558 OE1 GLU A 35 -2.887 -6.533 12.203 1.00 64.42 O ATOM 559 OE2 GLU A 35 -0.867 -6.970 11.483 1.00 11.21 O ATOM 0 H GLU A 35 -2.574 -1.781 9.616 1.00 75.52 H new ATOM 0 HA GLU A 35 -1.391 -1.976 12.332 1.00 72.20 H new ATOM 0 HB2 GLU A 35 -2.931 -3.779 11.165 1.00 1.12 H new ATOM 0 HB3 GLU A 35 -1.539 -4.116 10.155 1.00 1.12 H new ATOM 0 HG2 GLU A 35 -0.214 -4.649 12.235 1.00 63.24 H new ATOM 0 HG3 GLU A 35 -1.667 -4.411 13.186 1.00 63.24 H new ATOM 566 N ALA A 36 0.347 -1.084 9.930 1.00 63.45 N ATOM 567 CA ALA A 36 1.684 -0.871 9.314 1.00 74.13 C ATOM 568 C ALA A 36 1.974 0.624 9.151 1.00 44.43 C ATOM 569 O ALA A 36 3.092 1.086 9.394 1.00 14.25 O ATOM 570 CB ALA A 36 1.758 -1.594 7.966 1.00 42.40 C ATOM 0 H ALA A 36 -0.353 -0.401 9.640 1.00 63.45 H new ATOM 0 HA ALA A 36 2.446 -1.287 9.974 1.00 74.13 H new ATOM 0 HB1 ALA A 36 2.740 -1.434 7.521 1.00 42.40 H new ATOM 0 HB2 ALA A 36 1.598 -2.662 8.116 1.00 42.40 H new ATOM 0 HB3 ALA A 36 0.989 -1.202 7.300 1.00 42.40 H new ATOM 576 N GLU A 37 0.951 1.356 8.694 1.00 73.00 N ATOM 577 CA GLU A 37 0.929 2.828 8.666 1.00 54.15 C ATOM 578 C GLU A 37 0.770 3.379 10.108 1.00 21.35 C ATOM 579 O GLU A 37 0.422 2.631 11.042 1.00 64.31 O ATOM 580 CB GLU A 37 -0.232 3.330 7.725 1.00 32.44 C ATOM 581 CG GLU A 37 0.199 4.267 6.577 1.00 24.13 C ATOM 582 CD GLU A 37 0.703 5.633 7.061 1.00 53.23 C ATOM 583 OE1 GLU A 37 -0.126 6.559 7.221 1.00 23.10 O ATOM 584 OE2 GLU A 37 1.919 5.784 7.312 1.00 24.31 O ATOM 0 H GLU A 37 0.098 0.936 8.326 1.00 73.00 H new ATOM 0 HA GLU A 37 1.871 3.201 8.264 1.00 54.15 H new ATOM 0 HB2 GLU A 37 -0.728 2.460 7.294 1.00 32.44 H new ATOM 0 HB3 GLU A 37 -0.972 3.848 8.335 1.00 32.44 H new ATOM 0 HG2 GLU A 37 0.985 3.782 5.998 1.00 24.13 H new ATOM 0 HG3 GLU A 37 -0.645 4.417 5.904 1.00 24.13 H new ATOM 591 N GLN A 38 1.022 4.689 10.261 1.00 65.14 N ATOM 592 CA GLN A 38 0.924 5.401 11.544 1.00 44.53 C ATOM 593 C GLN A 38 -0.545 5.465 12.030 1.00 41.24 C ATOM 594 O GLN A 38 -1.482 5.515 11.215 1.00 51.25 O ATOM 595 CB GLN A 38 1.524 6.829 11.413 1.00 34.14 C ATOM 596 CG GLN A 38 0.881 7.703 10.317 1.00 14.32 C ATOM 597 CD GLN A 38 1.521 9.085 10.175 1.00 60.44 C ATOM 598 OE1 GLN A 38 2.714 9.264 10.428 1.00 13.21 O ATOM 599 NE2 GLN A 38 0.741 10.077 9.771 1.00 74.04 N ATOM 0 H GLN A 38 1.303 5.290 9.487 1.00 65.14 H new ATOM 0 HA GLN A 38 1.498 4.850 12.289 1.00 44.53 H new ATOM 0 HB2 GLN A 38 1.423 7.339 12.371 1.00 34.14 H new ATOM 0 HB3 GLN A 38 2.591 6.742 11.209 1.00 34.14 H new ATOM 0 HG2 GLN A 38 0.950 7.181 9.362 1.00 14.32 H new ATOM 0 HG3 GLN A 38 -0.179 7.825 10.538 1.00 14.32 H new ATOM 0 HE21 GLN A 38 -0.243 9.902 9.568 1.00 74.04 H new ATOM 0 HE22 GLN A 38 1.125 11.016 9.663 1.00 74.04 H new ATOM 608 N LYS A 39 -0.712 5.495 13.369 1.00 13.45 N ATOM 609 CA LYS A 39 -2.023 5.415 14.047 1.00 24.10 C ATOM 610 C LYS A 39 -2.908 6.646 13.750 1.00 54.43 C ATOM 611 O LYS A 39 -2.401 7.760 13.554 1.00 14.22 O ATOM 612 CB LYS A 39 -1.816 5.270 15.583 1.00 70.32 C ATOM 613 CG LYS A 39 -1.105 6.471 16.260 1.00 23.31 C ATOM 614 CD LYS A 39 -0.850 6.247 17.767 1.00 20.10 C ATOM 615 CE LYS A 39 -2.139 6.092 18.586 1.00 40.03 C ATOM 616 NZ LYS A 39 -1.845 5.872 20.026 1.00 55.54 N ATOM 0 H LYS A 39 0.071 5.577 14.018 1.00 13.45 H new ATOM 0 HA LYS A 39 -2.540 4.538 13.658 1.00 24.10 H new ATOM 0 HB2 LYS A 39 -2.788 5.129 16.055 1.00 70.32 H new ATOM 0 HB3 LYS A 39 -1.235 4.368 15.774 1.00 70.32 H new ATOM 0 HG2 LYS A 39 -0.154 6.653 15.759 1.00 23.31 H new ATOM 0 HG3 LYS A 39 -1.712 7.367 16.129 1.00 23.31 H new ATOM 0 HD2 LYS A 39 -0.237 5.355 17.896 1.00 20.10 H new ATOM 0 HD3 LYS A 39 -0.277 7.087 18.160 1.00 20.10 H new ATOM 0 HE2 LYS A 39 -2.754 6.985 18.471 1.00 40.03 H new ATOM 0 HE3 LYS A 39 -2.719 5.254 18.199 1.00 40.03 H new ATOM 0 HZ1 LYS A 39 -2.737 5.771 20.551 1.00 55.54 H new ATOM 0 HZ2 LYS A 39 -1.279 5.007 20.136 1.00 55.54 H new ATOM 0 HZ3 LYS A 39 -1.313 6.684 20.400 1.00 55.54 H new ATOM 630 N LEU A 40 -4.230 6.417 13.699 1.00 4.24 N ATOM 631 CA LEU A 40 -5.241 7.475 13.531 1.00 65.05 C ATOM 632 C LEU A 40 -6.258 7.387 14.686 1.00 44.02 C ATOM 633 O LEU A 40 -6.442 6.301 15.252 1.00 42.45 O ATOM 634 CB LEU A 40 -6.002 7.332 12.172 1.00 12.34 C ATOM 635 CG LEU A 40 -5.131 7.259 10.865 1.00 64.21 C ATOM 636 CD1 LEU A 40 -4.641 5.822 10.570 1.00 4.35 C ATOM 637 CD2 LEU A 40 -5.882 7.850 9.656 1.00 3.45 C ATOM 0 H LEU A 40 -4.632 5.483 13.774 1.00 4.24 H new ATOM 0 HA LEU A 40 -4.730 8.438 13.537 1.00 65.05 H new ATOM 0 HB2 LEU A 40 -6.614 6.431 12.221 1.00 12.34 H new ATOM 0 HB3 LEU A 40 -6.684 8.177 12.076 1.00 12.34 H new ATOM 0 HG LEU A 40 -4.245 7.869 11.041 1.00 64.21 H new ATOM 0 HD11 LEU A 40 -4.044 5.821 9.658 1.00 4.35 H new ATOM 0 HD12 LEU A 40 -4.033 5.467 11.402 1.00 4.35 H new ATOM 0 HD13 LEU A 40 -5.500 5.164 10.441 1.00 4.35 H new ATOM 0 HD21 LEU A 40 -5.252 7.784 8.769 1.00 3.45 H new ATOM 0 HD22 LEU A 40 -6.802 7.290 9.490 1.00 3.45 H new ATOM 0 HD23 LEU A 40 -6.123 8.895 9.853 1.00 3.45 H new ATOM 649 N PRO A 41 -6.924 8.521 15.072 1.00 44.14 N ATOM 650 CA PRO A 41 -8.109 8.477 15.961 1.00 42.21 C ATOM 651 C PRO A 41 -9.228 7.596 15.349 1.00 25.01 C ATOM 652 O PRO A 41 -9.593 7.786 14.180 1.00 3.44 O ATOM 653 CB PRO A 41 -8.537 9.966 16.072 1.00 44.35 C ATOM 654 CG PRO A 41 -7.295 10.745 15.752 1.00 4.01 C ATOM 655 CD PRO A 41 -6.563 9.922 14.711 1.00 20.32 C ATOM 0 HA PRO A 41 -7.900 8.034 16.935 1.00 42.21 H new ATOM 0 HB2 PRO A 41 -9.342 10.200 15.375 1.00 44.35 H new ATOM 0 HB3 PRO A 41 -8.904 10.199 17.072 1.00 44.35 H new ATOM 0 HG2 PRO A 41 -7.540 11.736 15.369 1.00 4.01 H new ATOM 0 HG3 PRO A 41 -6.682 10.890 16.641 1.00 4.01 H new ATOM 0 HD2 PRO A 41 -6.884 10.173 13.700 1.00 20.32 H new ATOM 0 HD3 PRO A 41 -5.486 10.084 14.753 1.00 20.32 H new ATOM 663 N LEU A 42 -9.719 6.616 16.150 1.00 12.40 N ATOM 664 CA LEU A 42 -10.726 5.601 15.732 1.00 51.13 C ATOM 665 C LEU A 42 -10.127 4.592 14.707 1.00 70.13 C ATOM 666 O LEU A 42 -10.870 3.882 14.022 1.00 62.41 O ATOM 667 CB LEU A 42 -12.058 6.255 15.192 1.00 61.12 C ATOM 668 CG LEU A 42 -13.033 6.902 16.252 1.00 15.42 C ATOM 669 CD1 LEU A 42 -12.406 8.099 16.999 1.00 63.04 C ATOM 670 CD2 LEU A 42 -14.383 7.310 15.612 1.00 44.00 C ATOM 0 H LEU A 42 -9.423 6.505 17.120 1.00 12.40 H new ATOM 0 HA LEU A 42 -10.996 5.043 16.628 1.00 51.13 H new ATOM 0 HB2 LEU A 42 -11.786 7.025 14.470 1.00 61.12 H new ATOM 0 HB3 LEU A 42 -12.612 5.490 14.648 1.00 61.12 H new ATOM 0 HG LEU A 42 -13.221 6.126 16.994 1.00 15.42 H new ATOM 0 HD11 LEU A 42 -13.126 8.500 17.713 1.00 63.04 H new ATOM 0 HD12 LEU A 42 -11.513 7.769 17.530 1.00 63.04 H new ATOM 0 HD13 LEU A 42 -12.136 8.874 16.282 1.00 63.04 H new ATOM 0 HD21 LEU A 42 -15.027 7.751 16.372 1.00 44.00 H new ATOM 0 HD22 LEU A 42 -14.205 8.038 14.820 1.00 44.00 H new ATOM 0 HD23 LEU A 42 -14.868 6.429 15.193 1.00 44.00 H new ATOM 682 N GLY A 43 -8.781 4.524 14.639 1.00 13.41 N ATOM 683 CA GLY A 43 -8.068 3.620 13.723 1.00 32.21 C ATOM 684 C GLY A 43 -7.859 2.226 14.330 1.00 22.13 C ATOM 685 O GLY A 43 -6.842 2.012 15.020 1.00 51.34 O ATOM 686 OXT GLY A 43 -8.729 1.344 14.145 1.00 37.98 O ATOM 0 H GLY A 43 -8.163 5.094 15.217 1.00 13.41 H new ATOM 0 HA2 GLY A 43 -8.631 3.529 12.794 1.00 32.21 H new ATOM 0 HA3 GLY A 43 -7.100 4.052 13.469 1.00 32.21 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 0.978 -8.296 4.346 1.00 12.31 ZN