USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0453) USER MOD Single : A 7 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.32) USER MOD Single : A 13 ASN : amide:sc= -0.63 K(o=-0.63,f=-2.9!) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= 0.131 (180deg=-2.11!) USER MOD Single : A 18 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.3) USER MOD Single : A 19 ASN : amide:sc= -2.14 K(o=-2.1,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ -125:sc= 1.13 (180deg=-0.413) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0232) USER MOD Single : A 26 CYS SG : rot 23:sc= -1.19! USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0168 (180deg=-0.187) USER MOD Single : A 29 CYS SG : rot 150:sc= -0.136 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= -0.149 K(o=-0.15,f=-1.5!) USER MOD Single : A 39 LYS NZ :NH3+ 140:sc= -0.764 (180deg=-1.98) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.752 13.625 -5.085 1.00 41.35 N ATOM 2 CA GLY A 1 21.232 13.058 -3.826 1.00 62.32 C ATOM 3 C GLY A 1 19.859 12.435 -4.012 1.00 24.15 C ATOM 4 O GLY A 1 19.682 11.571 -4.880 1.00 71.31 O ATOM 0 H1 GLY A 1 22.690 14.041 -4.917 1.00 41.35 H new ATOM 0 H2 GLY A 1 21.829 12.873 -5.799 1.00 41.35 H new ATOM 0 H3 GLY A 1 21.103 14.362 -5.428 1.00 41.35 H new ATOM 0 HA2 GLY A 1 21.926 12.304 -3.453 1.00 62.32 H new ATOM 0 HA3 GLY A 1 21.176 13.842 -3.070 1.00 62.32 H new ATOM 8 N HIS A 2 18.880 12.892 -3.207 1.00 62.32 N ATOM 9 CA HIS A 2 17.506 12.340 -3.190 1.00 24.02 C ATOM 10 C HIS A 2 16.564 13.109 -4.138 1.00 0.51 C ATOM 11 O HIS A 2 16.862 14.232 -4.570 1.00 41.32 O ATOM 12 CB HIS A 2 16.933 12.371 -1.749 1.00 0.54 C ATOM 13 CG HIS A 2 17.630 11.441 -0.794 1.00 35.41 C ATOM 14 ND1 HIS A 2 17.184 10.163 -0.536 1.00 1.42 N ATOM 15 CD2 HIS A 2 18.745 11.604 -0.039 1.00 63.14 C ATOM 16 CE1 HIS A 2 17.998 9.585 0.323 1.00 52.15 C ATOM 17 NE2 HIS A 2 18.953 10.437 0.639 1.00 1.15 N ATOM 0 H HIS A 2 19.018 13.657 -2.547 1.00 62.32 H new ATOM 0 HA HIS A 2 17.567 11.309 -3.540 1.00 24.02 H new ATOM 0 HB2 HIS A 2 17.001 13.388 -1.364 1.00 0.54 H new ATOM 0 HB3 HIS A 2 15.875 12.113 -1.784 1.00 0.54 H new ATOM 0 HD2 HIS A 2 19.356 12.493 0.016 1.00 63.14 H new ATOM 0 HE1 HIS A 2 17.899 8.580 0.705 1.00 52.15 H new ATOM 0 HE2 HIS A 2 19.722 10.254 1.284 1.00 1.15 H new ATOM 26 N MET A 3 15.425 12.473 -4.435 1.00 51.21 N ATOM 27 CA MET A 3 14.343 13.038 -5.265 1.00 12.25 C ATOM 28 C MET A 3 13.133 13.386 -4.366 1.00 23.42 C ATOM 29 O MET A 3 12.993 12.799 -3.279 1.00 73.34 O ATOM 30 CB MET A 3 13.946 12.019 -6.376 1.00 14.14 C ATOM 31 CG MET A 3 15.029 11.786 -7.447 1.00 31.01 C ATOM 32 SD MET A 3 16.545 11.047 -6.794 1.00 64.42 S ATOM 33 CE MET A 3 17.638 11.086 -8.214 1.00 31.01 C ATOM 0 H MET A 3 15.221 11.531 -4.100 1.00 51.21 H new ATOM 0 HA MET A 3 14.685 13.952 -5.750 1.00 12.25 H new ATOM 0 HB2 MET A 3 13.706 11.065 -5.907 1.00 14.14 H new ATOM 0 HB3 MET A 3 13.038 12.371 -6.866 1.00 14.14 H new ATOM 0 HG2 MET A 3 14.625 11.139 -8.225 1.00 31.01 H new ATOM 0 HG3 MET A 3 15.273 12.738 -7.919 1.00 31.01 H new ATOM 0 HE1 MET A 3 18.603 10.659 -7.942 1.00 31.01 H new ATOM 0 HE2 MET A 3 17.200 10.506 -9.026 1.00 31.01 H new ATOM 0 HE3 MET A 3 17.776 12.117 -8.539 1.00 31.01 H new ATOM 43 N PRO A 4 12.253 14.371 -4.780 1.00 72.13 N ATOM 44 CA PRO A 4 11.034 14.739 -4.008 1.00 52.20 C ATOM 45 C PRO A 4 10.119 13.515 -3.761 1.00 54.13 C ATOM 46 O PRO A 4 9.600 12.922 -4.715 1.00 15.22 O ATOM 47 CB PRO A 4 10.339 15.823 -4.897 1.00 35.44 C ATOM 48 CG PRO A 4 10.976 15.691 -6.257 1.00 3.24 C ATOM 49 CD PRO A 4 12.394 15.226 -5.996 1.00 75.23 C ATOM 0 HA PRO A 4 11.267 15.110 -3.010 1.00 52.20 H new ATOM 0 HB2 PRO A 4 9.263 15.658 -4.949 1.00 35.44 H new ATOM 0 HB3 PRO A 4 10.489 16.822 -4.488 1.00 35.44 H new ATOM 0 HG2 PRO A 4 10.436 14.975 -6.876 1.00 3.24 H new ATOM 0 HG3 PRO A 4 10.967 16.642 -6.789 1.00 3.24 H new ATOM 0 HD2 PRO A 4 12.795 14.664 -6.839 1.00 75.23 H new ATOM 0 HD3 PRO A 4 13.068 16.065 -5.823 1.00 75.23 H new ATOM 57 N LYS A 5 9.972 13.135 -2.473 1.00 74.12 N ATOM 58 CA LYS A 5 9.218 11.941 -2.059 1.00 61.44 C ATOM 59 C LYS A 5 7.729 12.063 -2.431 1.00 32.34 C ATOM 60 O LYS A 5 6.959 12.738 -1.743 1.00 21.30 O ATOM 61 CB LYS A 5 9.358 11.677 -0.533 1.00 23.10 C ATOM 62 CG LYS A 5 10.796 11.437 -0.031 1.00 13.11 C ATOM 63 CD LYS A 5 10.841 11.003 1.458 1.00 32.45 C ATOM 64 CE LYS A 5 12.278 10.795 1.973 1.00 40.44 C ATOM 65 NZ LYS A 5 13.012 9.740 1.213 1.00 34.13 N ATOM 0 H LYS A 5 10.376 13.652 -1.692 1.00 74.12 H new ATOM 0 HA LYS A 5 9.646 11.095 -2.597 1.00 61.44 H new ATOM 0 HB2 LYS A 5 8.941 12.528 0.005 1.00 23.10 H new ATOM 0 HB3 LYS A 5 8.752 10.809 -0.275 1.00 23.10 H new ATOM 0 HG2 LYS A 5 11.268 10.669 -0.644 1.00 13.11 H new ATOM 0 HG3 LYS A 5 11.379 12.349 -0.158 1.00 13.11 H new ATOM 0 HD2 LYS A 5 10.347 11.759 2.068 1.00 32.45 H new ATOM 0 HD3 LYS A 5 10.278 10.078 1.580 1.00 32.45 H new ATOM 0 HE2 LYS A 5 12.825 11.735 1.903 1.00 40.44 H new ATOM 0 HE3 LYS A 5 12.246 10.522 3.028 1.00 40.44 H new ATOM 0 HZ1 LYS A 5 13.941 9.580 1.651 1.00 34.13 H new ATOM 0 HZ2 LYS A 5 12.464 8.856 1.229 1.00 34.13 H new ATOM 0 HZ3 LYS A 5 13.142 10.049 0.228 1.00 34.13 H new ATOM 79 N ILE A 6 7.358 11.437 -3.555 1.00 61.44 N ATOM 80 CA ILE A 6 5.955 11.309 -3.998 1.00 32.43 C ATOM 81 C ILE A 6 5.405 9.923 -3.615 1.00 31.15 C ATOM 82 O ILE A 6 4.265 9.583 -3.957 1.00 55.53 O ATOM 83 CB ILE A 6 5.821 11.550 -5.551 1.00 13.13 C ATOM 84 CG1 ILE A 6 6.691 10.532 -6.369 1.00 31.54 C ATOM 85 CG2 ILE A 6 6.193 13.008 -5.902 1.00 3.22 C ATOM 86 CD1 ILE A 6 6.612 10.689 -7.887 1.00 61.23 C ATOM 0 H ILE A 6 8.025 11.000 -4.191 1.00 61.44 H new ATOM 0 HA ILE A 6 5.366 12.075 -3.493 1.00 32.43 H new ATOM 0 HB ILE A 6 4.781 11.382 -5.830 1.00 13.13 H new ATOM 0 HG12 ILE A 6 7.731 10.637 -6.062 1.00 31.54 H new ATOM 0 HG13 ILE A 6 6.382 9.520 -6.107 1.00 31.54 H new ATOM 0 HG21 ILE A 6 6.096 13.160 -6.977 1.00 3.22 H new ATOM 0 HG22 ILE A 6 5.524 13.690 -5.377 1.00 3.22 H new ATOM 0 HG23 ILE A 6 7.222 13.204 -5.599 1.00 3.22 H new ATOM 0 HD11 ILE A 6 7.246 9.942 -8.364 1.00 61.23 H new ATOM 0 HD12 ILE A 6 5.581 10.552 -8.214 1.00 61.23 H new ATOM 0 HD13 ILE A 6 6.952 11.686 -8.168 1.00 61.23 H new ATOM 98 N ASN A 7 6.235 9.128 -2.904 1.00 2.10 N ATOM 99 CA ASN A 7 5.848 7.808 -2.396 1.00 63.14 C ATOM 100 C ASN A 7 4.899 7.950 -1.189 1.00 45.01 C ATOM 101 O ASN A 7 5.028 8.878 -0.382 1.00 33.24 O ATOM 102 CB ASN A 7 7.108 6.963 -2.013 1.00 13.04 C ATOM 103 CG ASN A 7 7.850 7.461 -0.757 1.00 41.15 C ATOM 104 OD1 ASN A 7 8.711 8.336 -0.825 1.00 71.41 O ATOM 105 ND2 ASN A 7 7.525 6.897 0.402 1.00 60.45 N ATOM 0 H ASN A 7 7.192 9.391 -2.670 1.00 2.10 H new ATOM 0 HA ASN A 7 5.319 7.281 -3.190 1.00 63.14 H new ATOM 0 HB2 ASN A 7 6.802 5.929 -1.854 1.00 13.04 H new ATOM 0 HB3 ASN A 7 7.801 6.965 -2.854 1.00 13.04 H new ATOM 0 HD21 ASN A 7 7.993 7.188 1.260 1.00 60.45 H new ATOM 0 HD22 ASN A 7 6.807 6.173 0.433 1.00 60.45 H new ATOM 112 N GLU A 8 3.939 7.031 -1.099 1.00 14.02 N ATOM 113 CA GLU A 8 3.007 6.898 0.049 1.00 23.23 C ATOM 114 C GLU A 8 2.967 5.403 0.477 1.00 12.53 C ATOM 115 O GLU A 8 2.129 4.956 1.272 1.00 32.02 O ATOM 116 CB GLU A 8 1.606 7.463 -0.370 1.00 23.24 C ATOM 117 CG GLU A 8 0.522 7.497 0.739 1.00 54.40 C ATOM 118 CD GLU A 8 0.974 8.252 2.005 1.00 32.42 C ATOM 119 OE1 GLU A 8 0.929 9.497 2.019 1.00 3.03 O ATOM 120 OE2 GLU A 8 1.411 7.600 2.979 1.00 15.41 O ATOM 0 H GLU A 8 3.774 6.339 -1.830 1.00 14.02 H new ATOM 0 HA GLU A 8 3.336 7.475 0.913 1.00 23.23 H new ATOM 0 HB2 GLU A 8 1.744 8.477 -0.746 1.00 23.24 H new ATOM 0 HB3 GLU A 8 1.229 6.864 -1.199 1.00 23.24 H new ATOM 0 HG2 GLU A 8 -0.378 7.968 0.344 1.00 54.40 H new ATOM 0 HG3 GLU A 8 0.255 6.475 1.009 1.00 54.40 H new ATOM 127 N ASP A 9 3.935 4.650 -0.083 1.00 13.44 N ATOM 128 CA ASP A 9 4.121 3.213 0.107 1.00 24.23 C ATOM 129 C ASP A 9 4.378 2.887 1.581 1.00 4.43 C ATOM 130 O ASP A 9 5.397 3.301 2.154 1.00 25.10 O ATOM 131 CB ASP A 9 5.331 2.760 -0.742 1.00 41.21 C ATOM 132 CG ASP A 9 5.199 3.034 -2.252 1.00 32.51 C ATOM 133 OD1 ASP A 9 5.262 4.216 -2.665 1.00 55.33 O ATOM 134 OD2 ASP A 9 5.032 2.080 -3.034 1.00 53.12 O ATOM 0 H ASP A 9 4.635 5.053 -0.706 1.00 13.44 H new ATOM 0 HA ASP A 9 3.217 2.689 -0.204 1.00 24.23 H new ATOM 0 HB2 ASP A 9 6.225 3.263 -0.373 1.00 41.21 H new ATOM 0 HB3 ASP A 9 5.482 1.691 -0.593 1.00 41.21 H new ATOM 139 N TRP A 10 3.434 2.171 2.184 1.00 73.12 N ATOM 140 CA TRP A 10 3.556 1.679 3.558 1.00 31.44 C ATOM 141 C TRP A 10 4.188 0.282 3.547 1.00 32.53 C ATOM 142 O TRP A 10 3.937 -0.518 2.630 1.00 64.40 O ATOM 143 CB TRP A 10 2.181 1.700 4.277 1.00 42.00 C ATOM 144 CG TRP A 10 1.034 1.049 3.533 1.00 51.21 C ATOM 145 CD1 TRP A 10 0.128 1.658 2.695 1.00 11.34 C ATOM 146 CD2 TRP A 10 0.660 -0.336 3.578 1.00 21.11 C ATOM 147 NE1 TRP A 10 -0.781 0.737 2.246 1.00 11.42 N ATOM 148 CE2 TRP A 10 -0.471 -0.491 2.767 1.00 54.20 C ATOM 149 CE3 TRP A 10 1.182 -1.457 4.225 1.00 10.15 C ATOM 150 CZ2 TRP A 10 -1.094 -1.720 2.596 1.00 41.32 C ATOM 151 CZ3 TRP A 10 0.567 -2.674 4.049 1.00 52.03 C ATOM 152 CH2 TRP A 10 -0.557 -2.800 3.240 1.00 44.50 C ATOM 0 H TRP A 10 2.556 1.913 1.733 1.00 73.12 H new ATOM 0 HA TRP A 10 4.212 2.340 4.125 1.00 31.44 H new ATOM 0 HB2 TRP A 10 2.290 1.205 5.242 1.00 42.00 H new ATOM 0 HB3 TRP A 10 1.915 2.737 4.479 1.00 42.00 H new ATOM 0 HD1 TRP A 10 0.133 2.705 2.431 1.00 11.34 H new ATOM 0 HE1 TRP A 10 -1.564 0.934 1.623 1.00 11.42 H new ATOM 0 HE3 TRP A 10 2.055 -1.370 4.854 1.00 10.15 H new ATOM 0 HZ2 TRP A 10 -1.972 -1.819 1.976 1.00 41.32 H new ATOM 0 HZ3 TRP A 10 0.963 -3.546 4.547 1.00 52.03 H new ATOM 0 HH2 TRP A 10 -1.015 -3.770 3.118 1.00 44.50 H new ATOM 163 N LEU A 11 5.036 0.026 4.552 1.00 35.12 N ATOM 164 CA LEU A 11 5.731 -1.258 4.735 1.00 13.22 C ATOM 165 C LEU A 11 4.891 -2.105 5.722 1.00 4.33 C ATOM 166 O LEU A 11 4.477 -1.592 6.759 1.00 54.54 O ATOM 167 CB LEU A 11 7.188 -0.992 5.281 1.00 35.05 C ATOM 168 CG LEU A 11 8.323 -2.009 4.883 1.00 70.30 C ATOM 169 CD1 LEU A 11 8.088 -3.423 5.438 1.00 44.31 C ATOM 170 CD2 LEU A 11 8.523 -2.037 3.357 1.00 64.23 C ATOM 0 H LEU A 11 5.262 0.713 5.271 1.00 35.12 H new ATOM 0 HA LEU A 11 5.832 -1.799 3.794 1.00 13.22 H new ATOM 0 HB2 LEU A 11 7.495 -0.001 4.946 1.00 35.05 H new ATOM 0 HB3 LEU A 11 7.136 -0.958 6.369 1.00 35.05 H new ATOM 0 HG LEU A 11 9.240 -1.648 5.349 1.00 70.30 H new ATOM 0 HD11 LEU A 11 8.904 -4.076 5.129 1.00 44.31 H new ATOM 0 HD12 LEU A 11 8.047 -3.384 6.527 1.00 44.31 H new ATOM 0 HD13 LEU A 11 7.146 -3.813 5.053 1.00 44.31 H new ATOM 0 HD21 LEU A 11 9.312 -2.746 3.106 1.00 64.23 H new ATOM 0 HD22 LEU A 11 7.594 -2.341 2.874 1.00 64.23 H new ATOM 0 HD23 LEU A 11 8.805 -1.043 3.009 1.00 64.23 H new ATOM 182 N CYS A 12 4.639 -3.380 5.392 1.00 42.21 N ATOM 183 CA CYS A 12 3.890 -4.311 6.251 1.00 53.43 C ATOM 184 C CYS A 12 4.741 -4.772 7.450 1.00 10.23 C ATOM 185 O CYS A 12 5.963 -4.610 7.465 1.00 12.13 O ATOM 186 CB CYS A 12 3.449 -5.547 5.439 1.00 11.33 C ATOM 187 SG CYS A 12 2.470 -6.730 6.402 1.00 32.33 S ATOM 0 H CYS A 12 4.951 -3.798 4.515 1.00 42.21 H new ATOM 0 HA CYS A 12 3.013 -3.783 6.626 1.00 53.43 H new ATOM 0 HB2 CYS A 12 2.865 -5.218 4.579 1.00 11.33 H new ATOM 0 HB3 CYS A 12 4.334 -6.051 5.049 1.00 11.33 H new ATOM 192 N ASN A 13 4.074 -5.348 8.455 1.00 21.22 N ATOM 193 CA ASN A 13 4.730 -5.986 9.615 1.00 35.20 C ATOM 194 C ASN A 13 4.180 -7.409 9.834 1.00 22.54 C ATOM 195 O ASN A 13 4.665 -8.135 10.711 1.00 32.42 O ATOM 196 CB ASN A 13 4.611 -5.112 10.899 1.00 21.52 C ATOM 197 CG ASN A 13 3.251 -4.440 11.066 1.00 65.54 C ATOM 198 OD1 ASN A 13 3.074 -3.292 10.678 1.00 34.32 O ATOM 199 ND2 ASN A 13 2.286 -5.151 11.628 1.00 3.15 N ATOM 0 H ASN A 13 3.055 -5.388 8.492 1.00 21.22 H new ATOM 0 HA ASN A 13 5.794 -6.070 9.395 1.00 35.20 H new ATOM 0 HB2 ASN A 13 4.806 -5.736 11.771 1.00 21.52 H new ATOM 0 HB3 ASN A 13 5.384 -4.344 10.877 1.00 21.52 H new ATOM 0 HD21 ASN A 13 1.358 -4.745 11.750 1.00 3.15 H new ATOM 0 HD22 ASN A 13 2.470 -6.105 11.939 1.00 3.15 H new ATOM 206 N LYS A 14 3.155 -7.799 9.044 1.00 43.32 N ATOM 207 CA LYS A 14 2.731 -9.202 8.932 1.00 72.40 C ATOM 208 C LYS A 14 3.635 -9.929 7.917 1.00 35.20 C ATOM 209 O LYS A 14 4.492 -10.724 8.331 1.00 23.23 O ATOM 210 CB LYS A 14 1.226 -9.330 8.555 1.00 3.32 C ATOM 211 CG LYS A 14 0.246 -9.026 9.714 1.00 54.04 C ATOM 212 CD LYS A 14 -1.161 -9.620 9.470 1.00 45.33 C ATOM 213 CE LYS A 14 -2.112 -9.413 10.657 1.00 61.42 C ATOM 214 NZ LYS A 14 -2.456 -7.980 10.879 1.00 61.44 N ATOM 0 H LYS A 14 2.607 -7.154 8.474 1.00 43.32 H new ATOM 0 HA LYS A 14 2.840 -9.676 9.908 1.00 72.40 H new ATOM 0 HB2 LYS A 14 1.013 -8.652 7.728 1.00 3.32 H new ATOM 0 HB3 LYS A 14 1.040 -10.342 8.194 1.00 3.32 H new ATOM 0 HG2 LYS A 14 0.651 -9.428 10.643 1.00 54.04 H new ATOM 0 HG3 LYS A 14 0.164 -7.947 9.843 1.00 54.04 H new ATOM 0 HD2 LYS A 14 -1.594 -9.162 8.580 1.00 45.33 H new ATOM 0 HD3 LYS A 14 -1.069 -10.687 9.267 1.00 45.33 H new ATOM 0 HE2 LYS A 14 -3.028 -9.979 10.486 1.00 61.42 H new ATOM 0 HE3 LYS A 14 -1.652 -9.815 11.560 1.00 61.42 H new ATOM 0 HZ1 LYS A 14 -2.523 -7.793 11.900 1.00 61.44 H new ATOM 0 HZ2 LYS A 14 -1.717 -7.377 10.465 1.00 61.44 H new ATOM 0 HZ3 LYS A 14 -3.369 -7.768 10.428 1.00 61.44 H new ATOM 228 N CYS A 15 3.482 -9.643 6.591 1.00 60.33 N ATOM 229 CA CYS A 15 4.338 -10.269 5.570 1.00 73.45 C ATOM 230 C CYS A 15 5.684 -9.531 5.470 1.00 33.13 C ATOM 231 O CYS A 15 6.720 -10.150 5.208 1.00 74.13 O ATOM 232 CB CYS A 15 3.636 -10.278 4.212 1.00 4.43 C ATOM 233 SG CYS A 15 3.220 -8.636 3.571 1.00 44.22 S ATOM 0 H CYS A 15 2.786 -8.995 6.222 1.00 60.33 H new ATOM 0 HA CYS A 15 4.528 -11.300 5.868 1.00 73.45 H new ATOM 0 HB2 CYS A 15 4.276 -10.785 3.490 1.00 4.43 H new ATOM 0 HB3 CYS A 15 2.721 -10.865 4.294 1.00 4.43 H new ATOM 238 N GLY A 16 5.643 -8.206 5.683 1.00 4.54 N ATOM 239 CA GLY A 16 6.836 -7.362 5.650 1.00 35.21 C ATOM 240 C GLY A 16 7.195 -6.880 4.252 1.00 34.55 C ATOM 241 O GLY A 16 8.354 -6.535 3.999 1.00 30.11 O ATOM 0 H GLY A 16 4.782 -7.696 5.882 1.00 4.54 H new ATOM 0 HA2 GLY A 16 6.679 -6.498 6.295 1.00 35.21 H new ATOM 0 HA3 GLY A 16 7.678 -7.919 6.062 1.00 35.21 H new ATOM 245 N VAL A 17 6.193 -6.838 3.348 1.00 34.04 N ATOM 246 CA VAL A 17 6.379 -6.365 1.961 1.00 45.32 C ATOM 247 C VAL A 17 6.185 -4.839 1.884 1.00 54.34 C ATOM 248 O VAL A 17 5.762 -4.199 2.845 1.00 13.44 O ATOM 249 CB VAL A 17 5.386 -7.073 0.947 1.00 73.33 C ATOM 250 CG1 VAL A 17 5.477 -8.609 1.062 1.00 64.50 C ATOM 251 CG2 VAL A 17 3.921 -6.588 1.119 1.00 21.53 C ATOM 0 H VAL A 17 5.238 -7.129 3.558 1.00 34.04 H new ATOM 0 HA VAL A 17 7.397 -6.625 1.672 1.00 45.32 H new ATOM 0 HB VAL A 17 5.700 -6.785 -0.056 1.00 73.33 H new ATOM 0 HG11 VAL A 17 4.786 -9.068 0.356 1.00 64.50 H new ATOM 0 HG12 VAL A 17 6.494 -8.931 0.836 1.00 64.50 H new ATOM 0 HG13 VAL A 17 5.216 -8.914 2.075 1.00 64.50 H new ATOM 0 HG21 VAL A 17 3.281 -7.102 0.402 1.00 21.53 H new ATOM 0 HG22 VAL A 17 3.582 -6.807 2.131 1.00 21.53 H new ATOM 0 HG23 VAL A 17 3.871 -5.513 0.944 1.00 21.53 H new ATOM 261 N GLN A 18 6.505 -4.268 0.727 1.00 42.33 N ATOM 262 CA GLN A 18 6.147 -2.883 0.395 1.00 54.23 C ATOM 263 C GLN A 18 4.955 -2.923 -0.564 1.00 13.13 C ATOM 264 O GLN A 18 5.054 -3.537 -1.632 1.00 32.41 O ATOM 265 CB GLN A 18 7.346 -2.155 -0.267 1.00 75.23 C ATOM 266 CG GLN A 18 7.081 -0.681 -0.632 1.00 12.32 C ATOM 267 CD GLN A 18 8.213 -0.034 -1.428 1.00 34.22 C ATOM 268 OE1 GLN A 18 9.373 -0.414 -1.293 1.00 11.21 O ATOM 269 NE2 GLN A 18 7.884 0.926 -2.281 1.00 2.53 N ATOM 0 H GLN A 18 7.020 -4.748 -0.011 1.00 42.33 H new ATOM 0 HA GLN A 18 5.887 -2.336 1.301 1.00 54.23 H new ATOM 0 HB2 GLN A 18 8.200 -2.200 0.409 1.00 75.23 H new ATOM 0 HB3 GLN A 18 7.627 -2.695 -1.171 1.00 75.23 H new ATOM 0 HG2 GLN A 18 6.160 -0.619 -1.211 1.00 12.32 H new ATOM 0 HG3 GLN A 18 6.921 -0.112 0.284 1.00 12.32 H new ATOM 0 HE21 GLN A 18 6.911 1.218 -2.369 1.00 2.53 H new ATOM 0 HE22 GLN A 18 8.604 1.372 -2.849 1.00 2.53 H new ATOM 278 N ASN A 19 3.816 -2.317 -0.170 1.00 73.34 N ATOM 279 CA ASN A 19 2.665 -2.149 -1.081 1.00 13.44 C ATOM 280 C ASN A 19 2.999 -1.055 -2.120 1.00 4.45 C ATOM 281 O ASN A 19 3.891 -0.237 -1.891 1.00 23.35 O ATOM 282 CB ASN A 19 1.343 -1.827 -0.291 1.00 14.42 C ATOM 283 CG ASN A 19 0.812 -0.394 -0.488 1.00 74.33 C ATOM 284 OD1 ASN A 19 -0.095 -0.148 -1.287 1.00 74.13 O ATOM 285 ND2 ASN A 19 1.417 0.555 0.203 1.00 71.15 N ATOM 0 H ASN A 19 3.669 -1.938 0.766 1.00 73.34 H new ATOM 0 HA ASN A 19 2.483 -3.087 -1.605 1.00 13.44 H new ATOM 0 HB2 ASN A 19 0.571 -2.532 -0.598 1.00 14.42 H new ATOM 0 HB3 ASN A 19 1.521 -1.992 0.772 1.00 14.42 H new ATOM 0 HD21 ASN A 19 1.138 1.529 0.085 1.00 71.15 H new ATOM 0 HD22 ASN A 19 2.163 0.314 0.855 1.00 71.15 H new ATOM 292 N PHE A 20 2.237 -1.012 -3.221 1.00 35.24 N ATOM 293 CA PHE A 20 2.466 -0.071 -4.341 1.00 41.34 C ATOM 294 C PHE A 20 1.737 1.290 -4.095 1.00 54.20 C ATOM 295 O PHE A 20 1.272 1.925 -5.030 1.00 54.33 O ATOM 296 CB PHE A 20 2.005 -0.762 -5.656 1.00 71.35 C ATOM 297 CG PHE A 20 2.388 -0.012 -6.928 1.00 51.25 C ATOM 298 CD1 PHE A 20 3.725 0.287 -7.182 1.00 44.01 C ATOM 299 CD2 PHE A 20 1.420 0.428 -7.831 1.00 34.31 C ATOM 300 CE1 PHE A 20 4.082 0.991 -8.311 1.00 72.41 C ATOM 301 CE2 PHE A 20 1.780 1.132 -8.957 1.00 24.01 C ATOM 302 CZ PHE A 20 3.109 1.416 -9.197 1.00 34.42 C ATOM 0 H PHE A 20 1.438 -1.630 -3.367 1.00 35.24 H new ATOM 0 HA PHE A 20 3.526 0.171 -4.420 1.00 41.34 H new ATOM 0 HB2 PHE A 20 2.434 -1.763 -5.696 1.00 71.35 H new ATOM 0 HB3 PHE A 20 0.922 -0.880 -5.630 1.00 71.35 H new ATOM 0 HD1 PHE A 20 4.487 -0.036 -6.488 1.00 44.01 H new ATOM 0 HD2 PHE A 20 0.378 0.214 -7.644 1.00 34.31 H new ATOM 0 HE1 PHE A 20 5.122 1.211 -8.504 1.00 72.41 H new ATOM 0 HE2 PHE A 20 1.023 1.462 -9.653 1.00 24.01 H new ATOM 0 HZ PHE A 20 3.390 1.972 -10.079 1.00 34.42 H new ATOM 312 N LYS A 21 1.695 1.732 -2.810 1.00 13.23 N ATOM 313 CA LYS A 21 0.978 2.942 -2.281 1.00 35.35 C ATOM 314 C LYS A 21 -0.498 3.111 -2.762 1.00 73.15 C ATOM 315 O LYS A 21 -1.129 4.131 -2.464 1.00 21.55 O ATOM 316 CB LYS A 21 1.807 4.233 -2.561 1.00 62.31 C ATOM 317 CG LYS A 21 1.768 4.752 -4.005 1.00 31.25 C ATOM 318 CD LYS A 21 2.414 6.145 -4.169 1.00 34.33 C ATOM 319 CE LYS A 21 2.307 6.673 -5.605 1.00 25.25 C ATOM 320 NZ LYS A 21 2.996 7.975 -5.775 1.00 43.43 N ATOM 0 H LYS A 21 2.185 1.232 -2.068 1.00 13.23 H new ATOM 0 HA LYS A 21 0.897 2.775 -1.207 1.00 35.35 H new ATOM 0 HB2 LYS A 21 1.448 5.023 -1.901 1.00 62.31 H new ATOM 0 HB3 LYS A 21 2.846 4.041 -2.292 1.00 62.31 H new ATOM 0 HG2 LYS A 21 2.282 4.042 -4.653 1.00 31.25 H new ATOM 0 HG3 LYS A 21 0.732 4.798 -4.340 1.00 31.25 H new ATOM 0 HD2 LYS A 21 1.933 6.848 -3.489 1.00 34.33 H new ATOM 0 HD3 LYS A 21 3.464 6.092 -3.881 1.00 34.33 H new ATOM 0 HE2 LYS A 21 2.737 5.944 -6.292 1.00 25.25 H new ATOM 0 HE3 LYS A 21 1.256 6.782 -5.873 1.00 25.25 H new ATOM 0 HZ1 LYS A 21 2.330 8.672 -6.165 1.00 43.43 H new ATOM 0 HZ2 LYS A 21 3.344 8.307 -4.853 1.00 43.43 H new ATOM 0 HZ3 LYS A 21 3.798 7.861 -6.427 1.00 43.43 H new ATOM 334 N ARG A 22 -1.045 2.107 -3.468 1.00 34.25 N ATOM 335 CA ARG A 22 -2.388 2.169 -4.079 1.00 73.53 C ATOM 336 C ARG A 22 -3.350 1.200 -3.380 1.00 52.43 C ATOM 337 O ARG A 22 -4.564 1.288 -3.559 1.00 20.23 O ATOM 338 CB ARG A 22 -2.309 1.839 -5.600 1.00 72.43 C ATOM 339 CG ARG A 22 -1.416 2.788 -6.442 1.00 71.32 C ATOM 340 CD ARG A 22 -1.829 4.265 -6.329 1.00 64.24 C ATOM 341 NE ARG A 22 -3.190 4.509 -6.834 1.00 11.34 N ATOM 342 CZ ARG A 22 -3.937 5.595 -6.552 1.00 21.31 C ATOM 343 NH1 ARG A 22 -3.476 6.557 -5.754 1.00 33.22 N ATOM 344 NH2 ARG A 22 -5.134 5.716 -7.090 1.00 33.42 N ATOM 0 H ARG A 22 -0.566 1.222 -3.633 1.00 34.25 H new ATOM 0 HA ARG A 22 -2.769 3.183 -3.957 1.00 73.53 H new ATOM 0 HB2 ARG A 22 -1.937 0.821 -5.715 1.00 72.43 H new ATOM 0 HB3 ARG A 22 -3.318 1.858 -6.011 1.00 72.43 H new ATOM 0 HG2 ARG A 22 -0.380 2.681 -6.121 1.00 71.32 H new ATOM 0 HG3 ARG A 22 -1.459 2.484 -7.488 1.00 71.32 H new ATOM 0 HD2 ARG A 22 -1.770 4.577 -5.286 1.00 64.24 H new ATOM 0 HD3 ARG A 22 -1.122 4.880 -6.886 1.00 64.24 H new ATOM 0 HE ARG A 22 -3.599 3.802 -7.444 1.00 11.34 H new ATOM 0 HH11 ARG A 22 -2.544 6.478 -5.346 1.00 33.22 H new ATOM 0 HH12 ARG A 22 -4.055 7.372 -5.551 1.00 33.22 H new ATOM 0 HH21 ARG A 22 -5.488 4.991 -7.714 1.00 33.42 H new ATOM 0 HH22 ARG A 22 -5.706 6.534 -6.882 1.00 33.42 H new ATOM 358 N ARG A 23 -2.787 0.275 -2.591 1.00 12.31 N ATOM 359 CA ARG A 23 -3.543 -0.768 -1.899 1.00 73.54 C ATOM 360 C ARG A 23 -3.716 -0.374 -0.428 1.00 53.15 C ATOM 361 O ARG A 23 -2.764 0.100 0.203 1.00 4.30 O ATOM 362 CB ARG A 23 -2.821 -2.138 -1.988 1.00 50.33 C ATOM 363 CG ARG A 23 -2.546 -2.684 -3.413 1.00 75.13 C ATOM 364 CD ARG A 23 -1.244 -2.168 -4.045 1.00 72.55 C ATOM 365 NE ARG A 23 -1.070 -2.692 -5.419 1.00 50.54 N ATOM 366 CZ ARG A 23 -0.172 -3.622 -5.799 1.00 55.14 C ATOM 367 NH1 ARG A 23 0.665 -4.174 -4.919 1.00 4.52 N ATOM 368 NH2 ARG A 23 -0.118 -3.993 -7.062 1.00 11.13 N ATOM 0 H ARG A 23 -1.783 0.233 -2.416 1.00 12.31 H new ATOM 0 HA ARG A 23 -4.517 -0.866 -2.379 1.00 73.54 H new ATOM 0 HB2 ARG A 23 -1.869 -2.056 -1.464 1.00 50.33 H new ATOM 0 HB3 ARG A 23 -3.418 -2.874 -1.450 1.00 50.33 H new ATOM 0 HG2 ARG A 23 -2.510 -3.773 -3.372 1.00 75.13 H new ATOM 0 HG3 ARG A 23 -3.382 -2.417 -4.060 1.00 75.13 H new ATOM 0 HD2 ARG A 23 -1.255 -1.078 -4.067 1.00 72.55 H new ATOM 0 HD3 ARG A 23 -0.395 -2.466 -3.429 1.00 72.55 H new ATOM 0 HE ARG A 23 -1.684 -2.316 -6.141 1.00 50.54 H new ATOM 0 HH11 ARG A 23 0.632 -3.894 -3.939 1.00 4.52 H new ATOM 0 HH12 ARG A 23 1.338 -4.876 -5.226 1.00 4.52 H new ATOM 0 HH21 ARG A 23 -0.753 -3.577 -7.743 1.00 11.13 H new ATOM 0 HH22 ARG A 23 0.559 -4.696 -7.358 1.00 11.13 H new ATOM 382 N GLU A 24 -4.927 -0.561 0.104 1.00 64.41 N ATOM 383 CA GLU A 24 -5.224 -0.315 1.528 1.00 24.45 C ATOM 384 C GLU A 24 -4.782 -1.531 2.370 1.00 2.43 C ATOM 385 O GLU A 24 -4.556 -1.418 3.572 1.00 31.12 O ATOM 386 CB GLU A 24 -6.741 -0.038 1.752 1.00 3.23 C ATOM 387 CG GLU A 24 -7.381 1.049 0.838 1.00 11.32 C ATOM 388 CD GLU A 24 -7.891 0.507 -0.513 1.00 42.32 C ATOM 389 OE1 GLU A 24 -9.048 0.041 -0.575 1.00 63.41 O ATOM 390 OE2 GLU A 24 -7.131 0.511 -1.505 1.00 52.12 O ATOM 0 H GLU A 24 -5.730 -0.886 -0.434 1.00 64.41 H new ATOM 0 HA GLU A 24 -4.671 0.570 1.842 1.00 24.45 H new ATOM 0 HB2 GLU A 24 -7.285 -0.971 1.608 1.00 3.23 H new ATOM 0 HB3 GLU A 24 -6.886 0.258 2.791 1.00 3.23 H new ATOM 0 HG2 GLU A 24 -8.212 1.513 1.369 1.00 11.32 H new ATOM 0 HG3 GLU A 24 -6.645 1.831 0.650 1.00 11.32 H new ATOM 397 N LYS A 25 -4.700 -2.699 1.705 1.00 34.01 N ATOM 398 CA LYS A 25 -4.206 -3.959 2.286 1.00 63.25 C ATOM 399 C LYS A 25 -3.021 -4.471 1.467 1.00 73.20 C ATOM 400 O LYS A 25 -2.844 -4.068 0.321 1.00 61.33 O ATOM 401 CB LYS A 25 -5.316 -5.035 2.296 1.00 52.13 C ATOM 402 CG LYS A 25 -6.566 -4.656 3.119 1.00 71.43 C ATOM 403 CD LYS A 25 -7.631 -5.769 3.134 1.00 61.31 C ATOM 404 CE LYS A 25 -8.062 -6.196 1.718 1.00 75.33 C ATOM 405 NZ LYS A 25 -8.590 -5.056 0.925 1.00 5.13 N ATOM 0 H LYS A 25 -4.981 -2.794 0.729 1.00 34.01 H new ATOM 0 HA LYS A 25 -3.897 -3.764 3.313 1.00 63.25 H new ATOM 0 HB2 LYS A 25 -5.620 -5.235 1.269 1.00 52.13 H new ATOM 0 HB3 LYS A 25 -4.902 -5.962 2.693 1.00 52.13 H new ATOM 0 HG2 LYS A 25 -6.267 -4.432 4.143 1.00 71.43 H new ATOM 0 HG3 LYS A 25 -7.004 -3.746 2.708 1.00 71.43 H new ATOM 0 HD2 LYS A 25 -7.239 -6.635 3.667 1.00 61.31 H new ATOM 0 HD3 LYS A 25 -8.505 -5.423 3.687 1.00 61.31 H new ATOM 0 HE2 LYS A 25 -7.211 -6.635 1.198 1.00 75.33 H new ATOM 0 HE3 LYS A 25 -8.825 -6.971 1.790 1.00 75.33 H new ATOM 0 HZ1 LYS A 25 -8.961 -5.406 0.019 1.00 5.13 H new ATOM 0 HZ2 LYS A 25 -9.353 -4.589 1.455 1.00 5.13 H new ATOM 0 HZ3 LYS A 25 -7.825 -4.374 0.746 1.00 5.13 H new ATOM 419 N CYS A 26 -2.213 -5.373 2.052 1.00 3.42 N ATOM 420 CA CYS A 26 -1.093 -6.012 1.330 1.00 71.22 C ATOM 421 C CYS A 26 -1.621 -6.835 0.140 1.00 25.51 C ATOM 422 O CYS A 26 -2.693 -7.449 0.231 1.00 11.31 O ATOM 423 CB CYS A 26 -0.263 -6.894 2.277 1.00 34.23 C ATOM 424 SG CYS A 26 0.937 -5.964 3.268 1.00 12.25 S ATOM 0 H CYS A 26 -2.313 -5.677 3.021 1.00 3.42 H new ATOM 0 HA CYS A 26 -0.442 -5.227 0.945 1.00 71.22 H new ATOM 0 HB2 CYS A 26 -0.937 -7.429 2.946 1.00 34.23 H new ATOM 0 HB3 CYS A 26 0.267 -7.645 1.690 1.00 34.23 H new ATOM 0 HG CYS A 26 0.554 -4.726 3.364 1.00 12.25 H new ATOM 429 N PHE A 27 -0.830 -6.870 -0.946 1.00 65.52 N ATOM 430 CA PHE A 27 -1.241 -7.453 -2.243 1.00 11.25 C ATOM 431 C PHE A 27 -1.459 -8.982 -2.157 1.00 51.02 C ATOM 432 O PHE A 27 -2.091 -9.568 -3.041 1.00 3.34 O ATOM 433 CB PHE A 27 -0.206 -7.095 -3.352 1.00 45.20 C ATOM 434 CG PHE A 27 1.130 -7.848 -3.297 1.00 42.22 C ATOM 435 CD1 PHE A 27 2.013 -7.673 -2.229 1.00 71.50 C ATOM 436 CD2 PHE A 27 1.501 -8.718 -4.326 1.00 13.00 C ATOM 437 CE1 PHE A 27 3.219 -8.340 -2.198 1.00 61.24 C ATOM 438 CE2 PHE A 27 2.707 -9.380 -4.290 1.00 45.41 C ATOM 439 CZ PHE A 27 3.564 -9.193 -3.228 1.00 41.33 C ATOM 0 H PHE A 27 0.118 -6.494 -0.953 1.00 65.52 H new ATOM 0 HA PHE A 27 -2.203 -7.015 -2.508 1.00 11.25 H new ATOM 0 HB2 PHE A 27 -0.665 -7.281 -4.323 1.00 45.20 H new ATOM 0 HB3 PHE A 27 0.000 -6.026 -3.297 1.00 45.20 H new ATOM 0 HD1 PHE A 27 1.748 -7.009 -1.420 1.00 71.50 H new ATOM 0 HD2 PHE A 27 0.833 -8.873 -5.160 1.00 13.00 H new ATOM 0 HE1 PHE A 27 3.894 -8.195 -1.368 1.00 61.24 H new ATOM 0 HE2 PHE A 27 2.981 -10.046 -5.095 1.00 45.41 H new ATOM 0 HZ PHE A 27 4.509 -9.715 -3.201 1.00 41.33 H new ATOM 449 N LYS A 28 -0.951 -9.617 -1.079 1.00 44.13 N ATOM 450 CA LYS A 28 -1.110 -11.065 -0.868 1.00 4.00 C ATOM 451 C LYS A 28 -1.524 -11.386 0.579 1.00 72.22 C ATOM 452 O LYS A 28 -2.358 -12.268 0.796 1.00 2.55 O ATOM 453 CB LYS A 28 0.180 -11.830 -1.312 1.00 73.50 C ATOM 454 CG LYS A 28 1.537 -11.346 -0.718 1.00 43.52 C ATOM 455 CD LYS A 28 1.827 -11.834 0.727 1.00 71.12 C ATOM 456 CE LYS A 28 3.326 -11.906 1.042 1.00 62.34 C ATOM 457 NZ LYS A 28 4.011 -12.981 0.262 1.00 30.22 N ATOM 0 H LYS A 28 -0.427 -9.145 -0.342 1.00 44.13 H new ATOM 0 HA LYS A 28 -1.926 -11.417 -1.499 1.00 4.00 H new ATOM 0 HB2 LYS A 28 0.054 -12.882 -1.054 1.00 73.50 H new ATOM 0 HB3 LYS A 28 0.248 -11.774 -2.398 1.00 73.50 H new ATOM 0 HG2 LYS A 28 2.343 -11.684 -1.369 1.00 43.52 H new ATOM 0 HG3 LYS A 28 1.554 -10.256 -0.729 1.00 43.52 H new ATOM 0 HD2 LYS A 28 1.344 -11.162 1.436 1.00 71.12 H new ATOM 0 HD3 LYS A 28 1.383 -12.819 0.868 1.00 71.12 H new ATOM 0 HE2 LYS A 28 3.790 -10.945 0.819 1.00 62.34 H new ATOM 0 HE3 LYS A 28 3.464 -12.087 2.108 1.00 62.34 H new ATOM 0 HZ1 LYS A 28 4.924 -13.204 0.707 1.00 30.22 H new ATOM 0 HZ2 LYS A 28 3.415 -13.833 0.248 1.00 30.22 H new ATOM 0 HZ3 LYS A 28 4.171 -12.655 -0.712 1.00 30.22 H new ATOM 471 N CYS A 29 -0.932 -10.670 1.563 1.00 31.22 N ATOM 472 CA CYS A 29 -1.165 -10.935 2.985 1.00 53.02 C ATOM 473 C CYS A 29 -2.535 -10.396 3.444 1.00 51.45 C ATOM 474 O CYS A 29 -3.121 -10.909 4.403 1.00 60.14 O ATOM 475 CB CYS A 29 -0.017 -10.299 3.764 1.00 25.34 C ATOM 476 SG CYS A 29 -0.063 -10.556 5.563 1.00 40.30 S ATOM 0 H CYS A 29 -0.286 -9.900 1.387 1.00 31.22 H new ATOM 0 HA CYS A 29 -1.191 -12.009 3.169 1.00 53.02 H new ATOM 0 HB2 CYS A 29 0.924 -10.695 3.381 1.00 25.34 H new ATOM 0 HB3 CYS A 29 -0.016 -9.227 3.567 1.00 25.34 H new ATOM 0 HG CYS A 29 1.150 -10.573 6.030 1.00 40.30 H new ATOM 481 N GLY A 30 -3.027 -9.355 2.742 1.00 42.41 N ATOM 482 CA GLY A 30 -4.362 -8.803 2.982 1.00 3.34 C ATOM 483 C GLY A 30 -4.500 -8.098 4.328 1.00 13.24 C ATOM 484 O GLY A 30 -5.616 -7.961 4.844 1.00 20.34 O ATOM 0 H GLY A 30 -2.510 -8.882 2.001 1.00 42.41 H new ATOM 0 HA2 GLY A 30 -4.603 -8.098 2.186 1.00 3.34 H new ATOM 0 HA3 GLY A 30 -5.094 -9.609 2.927 1.00 3.34 H new ATOM 488 N VAL A 31 -3.363 -7.655 4.902 1.00 34.13 N ATOM 489 CA VAL A 31 -3.358 -6.893 6.158 1.00 50.30 C ATOM 490 C VAL A 31 -3.701 -5.420 5.875 1.00 5.51 C ATOM 491 O VAL A 31 -3.041 -4.792 5.040 1.00 73.31 O ATOM 492 CB VAL A 31 -1.988 -6.998 6.935 1.00 31.34 C ATOM 493 CG1 VAL A 31 -0.784 -6.658 6.047 1.00 4.24 C ATOM 494 CG2 VAL A 31 -1.983 -6.108 8.206 1.00 5.10 C ATOM 0 H VAL A 31 -2.435 -7.815 4.510 1.00 34.13 H new ATOM 0 HA VAL A 31 -4.117 -7.333 6.805 1.00 50.30 H new ATOM 0 HB VAL A 31 -1.891 -8.040 7.240 1.00 31.34 H new ATOM 0 HG11 VAL A 31 0.133 -6.745 6.629 1.00 4.24 H new ATOM 0 HG12 VAL A 31 -0.747 -7.349 5.205 1.00 4.24 H new ATOM 0 HG13 VAL A 31 -0.882 -5.638 5.676 1.00 4.24 H new ATOM 0 HG21 VAL A 31 -1.024 -6.206 8.715 1.00 5.10 H new ATOM 0 HG22 VAL A 31 -2.138 -5.067 7.922 1.00 5.10 H new ATOM 0 HG23 VAL A 31 -2.783 -6.425 8.875 1.00 5.10 H new ATOM 504 N PRO A 32 -4.767 -4.858 6.531 1.00 14.52 N ATOM 505 CA PRO A 32 -5.079 -3.421 6.442 1.00 74.34 C ATOM 506 C PRO A 32 -3.897 -2.542 6.917 1.00 42.14 C ATOM 507 O PRO A 32 -3.160 -2.909 7.847 1.00 64.52 O ATOM 508 CB PRO A 32 -6.332 -3.258 7.350 1.00 4.43 C ATOM 509 CG PRO A 32 -6.354 -4.487 8.214 1.00 21.32 C ATOM 510 CD PRO A 32 -5.761 -5.584 7.366 1.00 75.34 C ATOM 0 HA PRO A 32 -5.262 -3.095 5.418 1.00 74.34 H new ATOM 0 HB2 PRO A 32 -6.266 -2.353 7.954 1.00 4.43 H new ATOM 0 HB3 PRO A 32 -7.242 -3.178 6.755 1.00 4.43 H new ATOM 0 HG2 PRO A 32 -5.774 -4.337 9.125 1.00 21.32 H new ATOM 0 HG3 PRO A 32 -7.371 -4.734 8.521 1.00 21.32 H new ATOM 0 HD2 PRO A 32 -5.290 -6.356 7.975 1.00 75.34 H new ATOM 0 HD3 PRO A 32 -6.518 -6.077 6.756 1.00 75.34 H new ATOM 518 N LYS A 33 -3.757 -1.379 6.265 1.00 11.23 N ATOM 519 CA LYS A 33 -2.695 -0.396 6.531 1.00 25.03 C ATOM 520 C LYS A 33 -2.687 0.051 8.004 1.00 62.33 C ATOM 521 O LYS A 33 -1.632 0.379 8.548 1.00 63.44 O ATOM 522 CB LYS A 33 -2.880 0.846 5.629 1.00 54.00 C ATOM 523 CG LYS A 33 -1.780 1.928 5.802 1.00 61.45 C ATOM 524 CD LYS A 33 -2.119 3.250 5.097 1.00 23.04 C ATOM 525 CE LYS A 33 -3.321 3.977 5.732 1.00 44.13 C ATOM 526 NZ LYS A 33 -3.579 5.281 5.065 1.00 62.43 N ATOM 0 H LYS A 33 -4.392 -1.088 5.522 1.00 11.23 H new ATOM 0 HA LYS A 33 -1.743 -0.880 6.312 1.00 25.03 H new ATOM 0 HB2 LYS A 33 -2.898 0.525 4.587 1.00 54.00 H new ATOM 0 HB3 LYS A 33 -3.851 1.294 5.841 1.00 54.00 H new ATOM 0 HG2 LYS A 33 -1.630 2.118 6.865 1.00 61.45 H new ATOM 0 HG3 LYS A 33 -0.838 1.545 5.410 1.00 61.45 H new ATOM 0 HD2 LYS A 33 -1.248 3.905 5.126 1.00 23.04 H new ATOM 0 HD3 LYS A 33 -2.334 3.051 4.047 1.00 23.04 H new ATOM 0 HE2 LYS A 33 -4.208 3.348 5.660 1.00 44.13 H new ATOM 0 HE3 LYS A 33 -3.131 4.140 6.793 1.00 44.13 H new ATOM 0 HZ1 LYS A 33 -4.393 5.746 5.515 1.00 62.43 H new ATOM 0 HZ2 LYS A 33 -2.740 5.889 5.155 1.00 62.43 H new ATOM 0 HZ3 LYS A 33 -3.784 5.121 4.058 1.00 62.43 H new ATOM 540 N SER A 34 -3.886 0.058 8.625 1.00 31.23 N ATOM 541 CA SER A 34 -4.080 0.436 10.027 1.00 64.05 C ATOM 542 C SER A 34 -3.194 -0.414 10.968 1.00 55.11 C ATOM 543 O SER A 34 -2.630 0.102 11.942 1.00 25.51 O ATOM 544 CB SER A 34 -5.570 0.269 10.394 1.00 10.25 C ATOM 545 OG SER A 34 -5.844 0.686 11.721 1.00 40.55 O ATOM 0 H SER A 34 -4.752 -0.203 8.154 1.00 31.23 H new ATOM 0 HA SER A 34 -3.784 1.477 10.153 1.00 64.05 H new ATOM 0 HB2 SER A 34 -6.180 0.847 9.700 1.00 10.25 H new ATOM 0 HB3 SER A 34 -5.857 -0.776 10.277 1.00 10.25 H new ATOM 0 HG SER A 34 -6.798 0.565 11.912 1.00 40.55 H new ATOM 551 N GLU A 35 -3.066 -1.719 10.637 1.00 11.34 N ATOM 552 CA GLU A 35 -2.249 -2.680 11.409 1.00 55.51 C ATOM 553 C GLU A 35 -0.798 -2.709 10.888 1.00 64.50 C ATOM 554 O GLU A 35 0.096 -3.219 11.566 1.00 33.31 O ATOM 555 CB GLU A 35 -2.871 -4.097 11.324 1.00 34.55 C ATOM 556 CG GLU A 35 -4.379 -4.143 11.620 1.00 72.14 C ATOM 557 CD GLU A 35 -4.957 -5.566 11.619 1.00 5.32 C ATOM 558 OE1 GLU A 35 -4.697 -6.320 10.659 1.00 13.44 O ATOM 559 OE2 GLU A 35 -5.661 -5.941 12.579 1.00 52.22 O ATOM 0 H GLU A 35 -3.526 -2.134 9.827 1.00 11.34 H new ATOM 0 HA GLU A 35 -2.234 -2.358 12.450 1.00 55.51 H new ATOM 0 HB2 GLU A 35 -2.696 -4.499 10.326 1.00 34.55 H new ATOM 0 HB3 GLU A 35 -2.354 -4.751 12.026 1.00 34.55 H new ATOM 0 HG2 GLU A 35 -4.565 -3.684 12.591 1.00 72.14 H new ATOM 0 HG3 GLU A 35 -4.906 -3.544 10.877 1.00 72.14 H new ATOM 566 N ALA A 36 -0.593 -2.161 9.677 1.00 11.24 N ATOM 567 CA ALA A 36 0.725 -2.090 9.015 1.00 43.32 C ATOM 568 C ALA A 36 1.455 -0.779 9.350 1.00 22.05 C ATOM 569 O ALA A 36 0.931 0.060 10.093 1.00 31.54 O ATOM 570 CB ALA A 36 0.562 -2.231 7.496 1.00 43.32 C ATOM 0 H ALA A 36 -1.345 -1.750 9.123 1.00 11.24 H new ATOM 0 HA ALA A 36 1.331 -2.915 9.390 1.00 43.32 H new ATOM 0 HB1 ALA A 36 1.540 -2.177 7.019 1.00 43.32 H new ATOM 0 HB2 ALA A 36 0.099 -3.191 7.267 1.00 43.32 H new ATOM 0 HB3 ALA A 36 -0.069 -1.425 7.121 1.00 43.32 H new ATOM 576 N GLU A 37 2.681 -0.655 8.790 1.00 22.20 N ATOM 577 CA GLU A 37 3.542 0.534 8.878 1.00 51.22 C ATOM 578 C GLU A 37 3.897 0.810 10.348 1.00 34.11 C ATOM 579 O GLU A 37 3.429 1.784 10.959 1.00 22.11 O ATOM 580 CB GLU A 37 2.897 1.755 8.137 1.00 62.04 C ATOM 581 CG GLU A 37 3.894 2.804 7.569 1.00 61.44 C ATOM 582 CD GLU A 37 4.594 3.662 8.644 1.00 72.21 C ATOM 583 OE1 GLU A 37 3.921 4.529 9.233 1.00 45.35 O ATOM 584 OE2 GLU A 37 5.797 3.466 8.921 1.00 41.31 O ATOM 0 H GLU A 37 3.106 -1.408 8.248 1.00 22.20 H new ATOM 0 HA GLU A 37 4.482 0.350 8.358 1.00 51.22 H new ATOM 0 HB2 GLU A 37 2.289 1.377 7.315 1.00 62.04 H new ATOM 0 HB3 GLU A 37 2.222 2.260 8.828 1.00 62.04 H new ATOM 0 HG2 GLU A 37 4.653 2.286 6.983 1.00 61.44 H new ATOM 0 HG3 GLU A 37 3.359 3.464 6.886 1.00 61.44 H new ATOM 591 N GLN A 38 4.664 -0.127 10.923 1.00 35.04 N ATOM 592 CA GLN A 38 5.151 -0.032 12.295 1.00 40.53 C ATOM 593 C GLN A 38 6.386 0.885 12.302 1.00 74.52 C ATOM 594 O GLN A 38 7.488 0.478 11.911 1.00 23.04 O ATOM 595 CB GLN A 38 5.456 -1.455 12.854 1.00 12.32 C ATOM 596 CG GLN A 38 5.638 -1.560 14.401 1.00 54.22 C ATOM 597 CD GLN A 38 6.975 -1.001 14.936 1.00 21.05 C ATOM 598 OE1 GLN A 38 7.084 0.163 15.332 1.00 73.00 O ATOM 599 NE2 GLN A 38 8.009 -1.821 14.920 1.00 74.22 N ATOM 0 H GLN A 38 4.962 -0.975 10.441 1.00 35.04 H new ATOM 0 HA GLN A 38 4.396 0.402 12.951 1.00 40.53 H new ATOM 0 HB2 GLN A 38 4.646 -2.121 12.558 1.00 12.32 H new ATOM 0 HB3 GLN A 38 6.363 -1.824 12.376 1.00 12.32 H new ATOM 0 HG2 GLN A 38 4.819 -1.029 14.886 1.00 54.22 H new ATOM 0 HG3 GLN A 38 5.556 -2.607 14.692 1.00 54.22 H new ATOM 0 HE21 GLN A 38 7.895 -2.779 14.588 1.00 74.22 H new ATOM 0 HE22 GLN A 38 8.922 -1.497 15.239 1.00 74.22 H new ATOM 608 N LYS A 39 6.154 2.143 12.675 1.00 64.23 N ATOM 609 CA LYS A 39 7.206 3.144 12.899 1.00 34.54 C ATOM 610 C LYS A 39 7.267 3.467 14.394 1.00 51.23 C ATOM 611 O LYS A 39 6.222 3.660 15.021 1.00 14.14 O ATOM 612 CB LYS A 39 6.912 4.433 12.097 1.00 13.12 C ATOM 613 CG LYS A 39 8.017 5.518 12.207 1.00 31.51 C ATOM 614 CD LYS A 39 7.610 6.907 11.664 1.00 24.42 C ATOM 615 CE LYS A 39 7.231 6.925 10.163 1.00 14.02 C ATOM 616 NZ LYS A 39 5.871 6.392 9.896 1.00 15.41 N ATOM 0 H LYS A 39 5.214 2.505 12.834 1.00 64.23 H new ATOM 0 HA LYS A 39 8.162 2.743 12.562 1.00 34.54 H new ATOM 0 HB2 LYS A 39 6.779 4.172 11.047 1.00 13.12 H new ATOM 0 HB3 LYS A 39 5.968 4.855 12.443 1.00 13.12 H new ATOM 0 HG2 LYS A 39 8.304 5.621 13.253 1.00 31.51 H new ATOM 0 HG3 LYS A 39 8.900 5.175 11.667 1.00 31.51 H new ATOM 0 HD2 LYS A 39 6.764 7.276 12.244 1.00 24.42 H new ATOM 0 HD3 LYS A 39 8.434 7.602 11.826 1.00 24.42 H new ATOM 0 HE2 LYS A 39 7.292 7.948 9.792 1.00 14.02 H new ATOM 0 HE3 LYS A 39 7.960 6.339 9.604 1.00 14.02 H new ATOM 0 HZ1 LYS A 39 5.408 6.971 9.167 1.00 15.41 H new ATOM 0 HZ2 LYS A 39 5.942 5.409 9.564 1.00 15.41 H new ATOM 0 HZ3 LYS A 39 5.309 6.422 10.770 1.00 15.41 H new ATOM 630 N LEU A 40 8.487 3.534 14.959 1.00 3.13 N ATOM 631 CA LEU A 40 8.684 3.888 16.375 1.00 72.12 C ATOM 632 C LEU A 40 8.464 5.408 16.576 1.00 44.30 C ATOM 633 O LEU A 40 8.845 6.203 15.704 1.00 63.33 O ATOM 634 CB LEU A 40 10.107 3.464 16.864 1.00 32.33 C ATOM 635 CG LEU A 40 10.363 1.927 17.036 1.00 50.32 C ATOM 636 CD1 LEU A 40 9.333 1.287 17.985 1.00 51.11 C ATOM 637 CD2 LEU A 40 10.421 1.181 15.684 1.00 62.23 C ATOM 0 H LEU A 40 9.353 3.347 14.454 1.00 3.13 H new ATOM 0 HA LEU A 40 7.952 3.346 16.974 1.00 72.12 H new ATOM 0 HB2 LEU A 40 10.840 3.854 16.158 1.00 32.33 H new ATOM 0 HB3 LEU A 40 10.297 3.950 17.821 1.00 32.33 H new ATOM 0 HG LEU A 40 11.348 1.825 17.492 1.00 50.32 H new ATOM 0 HD11 LEU A 40 9.540 0.221 18.081 1.00 51.11 H new ATOM 0 HD12 LEU A 40 9.398 1.759 18.965 1.00 51.11 H new ATOM 0 HD13 LEU A 40 8.330 1.427 17.581 1.00 51.11 H new ATOM 0 HD21 LEU A 40 10.600 0.121 15.861 1.00 62.23 H new ATOM 0 HD22 LEU A 40 9.474 1.306 15.158 1.00 62.23 H new ATOM 0 HD23 LEU A 40 11.229 1.589 15.077 1.00 62.23 H new ATOM 649 N PRO A 41 7.842 5.834 17.726 1.00 11.21 N ATOM 650 CA PRO A 41 7.565 7.263 18.000 1.00 34.34 C ATOM 651 C PRO A 41 8.794 8.001 18.575 1.00 75.31 C ATOM 652 O PRO A 41 9.487 7.479 19.459 1.00 74.14 O ATOM 653 CB PRO A 41 6.407 7.186 19.023 1.00 3.14 C ATOM 654 CG PRO A 41 6.661 5.914 19.798 1.00 23.14 C ATOM 655 CD PRO A 41 7.337 4.955 18.827 1.00 62.41 C ATOM 0 HA PRO A 41 7.317 7.830 17.103 1.00 34.34 H new ATOM 0 HB2 PRO A 41 6.401 8.055 19.680 1.00 3.14 H new ATOM 0 HB3 PRO A 41 5.439 7.158 18.523 1.00 3.14 H new ATOM 0 HG2 PRO A 41 7.296 6.105 20.663 1.00 23.14 H new ATOM 0 HG3 PRO A 41 5.728 5.494 20.174 1.00 23.14 H new ATOM 0 HD2 PRO A 41 8.151 4.412 19.307 1.00 62.41 H new ATOM 0 HD3 PRO A 41 6.635 4.210 18.451 1.00 62.41 H new ATOM 663 N LEU A 42 9.075 9.204 18.036 1.00 1.10 N ATOM 664 CA LEU A 42 10.118 10.107 18.562 1.00 13.32 C ATOM 665 C LEU A 42 9.621 10.730 19.882 1.00 70.12 C ATOM 666 O LEU A 42 9.062 11.835 19.894 1.00 35.14 O ATOM 667 CB LEU A 42 10.517 11.208 17.514 1.00 60.33 C ATOM 668 CG LEU A 42 11.400 10.745 16.304 1.00 5.20 C ATOM 669 CD1 LEU A 42 12.726 10.129 16.783 1.00 1.20 C ATOM 670 CD2 LEU A 42 10.640 9.784 15.362 1.00 53.24 C ATOM 0 H LEU A 42 8.585 9.577 17.223 1.00 1.10 H new ATOM 0 HA LEU A 42 11.023 9.531 18.757 1.00 13.32 H new ATOM 0 HB2 LEU A 42 9.602 11.648 17.118 1.00 60.33 H new ATOM 0 HB3 LEU A 42 11.050 12.000 18.040 1.00 60.33 H new ATOM 0 HG LEU A 42 11.637 11.636 15.723 1.00 5.20 H new ATOM 0 HD11 LEU A 42 13.315 9.818 15.920 1.00 1.20 H new ATOM 0 HD12 LEU A 42 13.285 10.869 17.357 1.00 1.20 H new ATOM 0 HD13 LEU A 42 12.519 9.263 17.412 1.00 1.20 H new ATOM 0 HD21 LEU A 42 11.292 9.490 14.539 1.00 53.24 H new ATOM 0 HD22 LEU A 42 10.334 8.897 15.917 1.00 53.24 H new ATOM 0 HD23 LEU A 42 9.758 10.286 14.965 1.00 53.24 H new ATOM 682 N GLY A 43 9.790 9.970 20.980 1.00 32.43 N ATOM 683 CA GLY A 43 9.301 10.363 22.298 1.00 3.35 C ATOM 684 C GLY A 43 10.291 11.255 23.051 1.00 20.42 C ATOM 685 O GLY A 43 11.124 10.727 23.809 1.00 25.23 O ATOM 686 OXT GLY A 43 10.257 12.487 22.860 1.00 37.79 O ATOM 0 H GLY A 43 10.269 9.070 20.970 1.00 32.43 H new ATOM 0 HA2 GLY A 43 8.354 10.891 22.188 1.00 3.35 H new ATOM 0 HA3 GLY A 43 9.101 9.469 22.889 1.00 3.35 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 1.180 -8.160 4.893 1.00 44.23 ZN