USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 362 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 VAL N :NH3+ -170:sc= -0.0204 (180deg=-0.156) USER MOD Single : A 2 HIS : no HD1:sc= 0.258 K(o=0.26,f=-1.8!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl -174:sc= 0 (180deg=-0.0516) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.368 X(o=0.37,f=0) USER MOD Single : A 8 GLN : amide:sc= -0.517! C(o=-0.52!,f=-3.8!) USER MOD Single : A 14 ASN : amide:sc= 0.807 K(o=0.81,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 2.24 (180deg=1.61) USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= 1.19 (180deg=1.02) USER MOD Single : A 24 HIS : no HD1:sc=-0.00469 X(o=-0.0047,f=-0.02) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= 1.26 (180deg=1.25) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 1.15 (180deg=1.08) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.0656 F(o=-0.63,f=-0.066) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -105:sc= 1.12 (180deg=-0.0125) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.979 17.391 29.427 1.00 0.00 N ATOM 2 CA VAL A 1 20.451 17.239 29.339 1.00 0.00 C ATOM 3 C VAL A 1 21.114 18.165 30.348 1.00 0.00 C ATOM 4 O VAL A 1 20.688 19.311 30.514 1.00 0.00 O ATOM 5 CB VAL A 1 21.021 17.485 27.925 1.00 0.00 C ATOM 6 CG1 VAL A 1 22.480 17.015 27.827 1.00 0.00 C ATOM 7 CG2 VAL A 1 20.242 16.753 26.821 1.00 0.00 C ATOM 0 H1 VAL A 1 18.519 16.646 28.866 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.681 17.311 30.420 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.703 18.323 29.057 1.00 0.00 H new ATOM 0 HA VAL A 1 20.676 16.198 29.570 1.00 0.00 H new ATOM 0 HB VAL A 1 20.937 18.561 27.773 1.00 0.00 H new ATOM 0 HG11 VAL A 1 22.855 17.201 26.821 1.00 0.00 H new ATOM 0 HG12 VAL A 1 23.088 17.562 28.547 1.00 0.00 H new ATOM 0 HG13 VAL A 1 22.534 15.948 28.043 1.00 0.00 H new ATOM 0 HG21 VAL A 1 20.694 16.968 25.853 1.00 0.00 H new ATOM 0 HG22 VAL A 1 20.272 15.679 27.005 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.206 17.092 26.821 1.00 0.00 H new ATOM 19 N HIS A 2 22.159 17.679 31.023 1.00 0.00 N ATOM 20 CA HIS A 2 22.920 18.432 32.025 1.00 0.00 C ATOM 21 C HIS A 2 23.748 19.588 31.433 1.00 0.00 C ATOM 22 O HIS A 2 23.875 19.742 30.210 1.00 0.00 O ATOM 23 CB HIS A 2 23.794 17.454 32.834 1.00 0.00 C ATOM 24 CG HIS A 2 23.729 17.706 34.318 1.00 0.00 C ATOM 25 ND1 HIS A 2 24.242 18.823 34.984 1.00 0.00 N ATOM 26 CD2 HIS A 2 23.108 16.895 35.219 1.00 0.00 C ATOM 27 CE1 HIS A 2 23.902 18.650 36.275 1.00 0.00 C ATOM 28 NE2 HIS A 2 23.226 17.506 36.446 1.00 0.00 N ATOM 0 H HIS A 2 22.508 16.730 30.885 1.00 0.00 H new ATOM 0 HA HIS A 2 22.204 18.918 32.688 1.00 0.00 H new ATOM 0 HB2 HIS A 2 23.474 16.432 32.629 1.00 0.00 H new ATOM 0 HB3 HIS A 2 24.828 17.537 32.501 1.00 0.00 H new ATOM 0 HD2 HIS A 2 22.618 15.955 35.011 1.00 0.00 H new ATOM 0 HE1 HIS A 2 24.142 19.342 37.068 1.00 0.00 H new ATOM 0 HE2 HIS A 2 22.863 17.151 37.330 1.00 0.00 H new ATOM 36 N LYS A 3 24.369 20.402 32.296 1.00 0.00 N ATOM 37 CA LYS A 3 25.311 21.460 31.884 1.00 0.00 C ATOM 38 C LYS A 3 26.712 20.876 31.622 1.00 0.00 C ATOM 39 O LYS A 3 27.680 21.233 32.297 1.00 0.00 O ATOM 40 CB LYS A 3 25.303 22.639 32.877 1.00 0.00 C ATOM 41 CG LYS A 3 23.974 23.403 33.027 1.00 0.00 C ATOM 42 CD LYS A 3 23.009 22.831 34.076 1.00 0.00 C ATOM 43 CE LYS A 3 21.840 23.802 34.297 1.00 0.00 C ATOM 44 NZ LYS A 3 20.956 23.358 35.398 1.00 0.00 N1+ ATOM 0 H LYS A 3 24.234 20.348 33.306 1.00 0.00 H new ATOM 0 HA LYS A 3 24.976 21.878 30.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 25.592 22.261 33.858 1.00 0.00 H new ATOM 0 HB3 LYS A 3 26.072 23.348 32.570 1.00 0.00 H new ATOM 0 HG2 LYS A 3 24.195 24.438 33.286 1.00 0.00 H new ATOM 0 HG3 LYS A 3 23.470 23.417 32.061 1.00 0.00 H new ATOM 0 HD2 LYS A 3 22.632 21.863 33.746 1.00 0.00 H new ATOM 0 HD3 LYS A 3 23.537 22.664 35.015 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.230 24.795 34.522 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.260 23.888 33.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.179 24.040 35.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.564 22.422 35.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.503 23.300 36.281 1.00 0.00 H new ATOM 58 N MET A 4 26.802 19.964 30.649 1.00 0.00 N ATOM 59 CA MET A 4 27.989 19.153 30.321 1.00 0.00 C ATOM 60 C MET A 4 28.341 19.317 28.836 1.00 0.00 C ATOM 61 O MET A 4 28.051 18.458 28.001 1.00 0.00 O ATOM 62 CB MET A 4 27.789 17.696 30.784 1.00 0.00 C ATOM 63 CG MET A 4 26.580 16.953 30.189 1.00 0.00 C ATOM 64 SD MET A 4 26.226 15.351 30.963 1.00 0.00 S ATOM 65 CE MET A 4 27.725 14.415 30.539 1.00 0.00 C ATOM 0 H MET A 4 26.013 19.758 30.036 1.00 0.00 H new ATOM 0 HA MET A 4 28.860 19.509 30.870 1.00 0.00 H new ATOM 0 HB2 MET A 4 28.690 17.133 30.541 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.693 17.692 31.870 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.699 17.588 30.279 1.00 0.00 H new ATOM 0 HG3 MET A 4 26.753 16.797 29.124 1.00 0.00 H new ATOM 0 HE1 MET A 4 27.608 13.378 30.855 1.00 0.00 H new ATOM 0 HE2 MET A 4 27.883 14.450 29.461 1.00 0.00 H new ATOM 0 HE3 MET A 4 28.584 14.854 31.046 1.00 0.00 H new ATOM 75 N ALA A 5 28.843 20.508 28.499 1.00 0.00 N ATOM 76 CA ALA A 5 29.058 21.014 27.140 1.00 0.00 C ATOM 77 C ALA A 5 27.841 20.918 26.191 1.00 0.00 C ATOM 78 O ALA A 5 28.010 20.955 24.971 1.00 0.00 O ATOM 79 CB ALA A 5 30.339 20.404 26.570 1.00 0.00 C ATOM 0 H ALA A 5 29.127 21.184 29.208 1.00 0.00 H new ATOM 0 HA ALA A 5 29.186 22.093 27.220 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.502 20.778 25.559 1.00 0.00 H new ATOM 0 HB2 ALA A 5 31.185 20.680 27.200 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.245 19.318 26.544 1.00 0.00 H new ATOM 85 N LYS A 6 26.619 20.800 26.731 1.00 0.00 N ATOM 86 CA LYS A 6 25.362 20.659 25.956 1.00 0.00 C ATOM 87 C LYS A 6 24.298 21.714 26.303 1.00 0.00 C ATOM 88 O LYS A 6 23.153 21.625 25.847 1.00 0.00 O ATOM 89 CB LYS A 6 24.876 19.197 26.028 1.00 0.00 C ATOM 90 CG LYS A 6 25.783 18.314 25.152 1.00 0.00 C ATOM 91 CD LYS A 6 25.321 16.857 25.069 1.00 0.00 C ATOM 92 CE LYS A 6 26.341 16.085 24.224 1.00 0.00 C ATOM 93 NZ LYS A 6 26.028 14.642 24.187 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.466 20.799 27.739 1.00 0.00 H new ATOM 0 HA LYS A 6 25.572 20.879 24.909 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.895 18.846 27.060 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.843 19.128 25.687 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.822 18.732 24.146 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.798 18.343 25.549 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.246 16.423 26.066 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.330 16.796 24.620 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.351 16.483 23.209 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.340 16.232 24.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.736 14.148 23.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.043 14.259 25.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.084 14.502 23.774 1.00 0.00 H new ATOM 107 N ASN A 7 24.687 22.732 27.081 1.00 0.00 N ATOM 108 CA ASN A 7 23.878 23.921 27.389 1.00 0.00 C ATOM 109 C ASN A 7 24.647 25.244 27.200 1.00 0.00 C ATOM 110 O ASN A 7 24.030 26.300 27.043 1.00 0.00 O ATOM 111 CB ASN A 7 23.336 23.818 28.827 1.00 0.00 C ATOM 112 CG ASN A 7 22.012 23.086 28.860 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.965 23.671 28.612 1.00 0.00 O ATOM 114 ND2 ASN A 7 22.012 21.798 29.099 1.00 0.00 N ATOM 0 H ASN A 7 25.603 22.753 27.529 1.00 0.00 H new ATOM 0 HA ASN A 7 23.053 23.941 26.677 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.059 23.297 29.455 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.213 24.817 29.245 1.00 0.00 H new ATOM 0 HD21 ASN A 7 21.136 21.276 29.079 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.888 21.317 29.305 1.00 0.00 H new ATOM 121 N GLN A 8 25.980 25.202 27.222 1.00 0.00 N ATOM 122 CA GLN A 8 26.897 26.348 27.250 1.00 0.00 C ATOM 123 C GLN A 8 27.657 26.499 25.930 1.00 0.00 C ATOM 124 O GLN A 8 28.848 26.795 25.909 1.00 0.00 O ATOM 125 CB GLN A 8 27.827 26.252 28.468 1.00 0.00 C ATOM 126 CG GLN A 8 28.573 24.907 28.567 1.00 0.00 C ATOM 127 CD GLN A 8 27.771 23.909 29.385 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.102 23.016 28.868 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.750 24.099 30.680 1.00 0.00 N ATOM 0 H GLN A 8 26.481 24.314 27.221 1.00 0.00 H new ATOM 0 HA GLN A 8 26.311 27.261 27.358 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.557 27.061 28.423 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.241 26.401 29.375 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.749 24.508 27.568 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.550 25.060 29.026 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.310 24.844 31.095 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.174 23.502 31.274 1.00 0.00 H new ATOM 138 N PHE A 9 26.967 26.267 24.813 1.00 0.00 N ATOM 139 CA PHE A 9 27.516 26.462 23.458 1.00 0.00 C ATOM 140 C PHE A 9 28.759 25.600 23.185 1.00 0.00 C ATOM 141 O PHE A 9 29.650 25.985 22.427 1.00 0.00 O ATOM 142 CB PHE A 9 27.747 27.963 23.206 1.00 0.00 C ATOM 143 CG PHE A 9 26.541 28.817 23.576 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.518 29.050 22.634 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.398 29.307 24.888 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.361 29.757 23.006 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.244 30.014 25.265 1.00 0.00 C ATOM 148 CZ PHE A 9 24.225 30.230 24.323 1.00 0.00 C ATOM 0 H PHE A 9 26.002 25.935 24.816 1.00 0.00 H new ATOM 0 HA PHE A 9 26.781 26.109 22.735 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.611 28.294 23.782 1.00 0.00 H new ATOM 0 HB3 PHE A 9 27.987 28.117 22.154 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.624 28.684 21.623 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.182 29.138 25.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.579 29.936 22.283 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.141 30.389 26.273 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.331 30.763 24.612 1.00 0.00 H new ATOM 158 N GLY A 10 28.849 24.453 23.866 1.00 0.00 N ATOM 159 CA GLY A 10 30.006 23.567 23.828 1.00 0.00 C ATOM 160 C GLY A 10 31.309 24.151 24.388 1.00 0.00 C ATOM 161 O GLY A 10 32.348 23.529 24.163 1.00 0.00 O ATOM 0 H GLY A 10 28.101 24.112 24.470 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.766 22.662 24.386 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.178 23.268 22.794 1.00 0.00 H new ATOM 165 N CYS A 11 31.307 25.299 25.087 1.00 0.00 N ATOM 166 CA CYS A 11 32.513 25.905 25.649 1.00 0.00 C ATOM 167 C CYS A 11 32.565 25.770 27.166 1.00 0.00 C ATOM 168 O CYS A 11 31.611 26.107 27.866 1.00 0.00 O ATOM 169 CB CYS A 11 32.713 27.341 25.188 1.00 0.00 C ATOM 170 SG CYS A 11 31.713 28.634 25.927 1.00 0.00 S ATOM 0 H CYS A 11 30.458 25.832 25.276 1.00 0.00 H new ATOM 0 HA CYS A 11 33.358 25.340 25.254 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.759 27.598 25.354 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.545 27.368 24.111 1.00 0.00 H new ATOM 175 N PHE A 12 33.669 25.227 27.679 1.00 0.00 N ATOM 176 CA PHE A 12 33.758 24.903 29.106 1.00 0.00 C ATOM 177 C PHE A 12 35.197 24.699 29.613 1.00 0.00 C ATOM 178 O PHE A 12 36.141 24.627 28.823 1.00 0.00 O ATOM 179 CB PHE A 12 32.908 23.655 29.394 1.00 0.00 C ATOM 180 CG PHE A 12 33.534 22.346 28.967 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.985 21.453 29.952 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.677 22.015 27.605 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.545 20.223 29.586 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.233 20.778 27.238 1.00 0.00 C ATOM 185 CZ PHE A 12 34.661 19.878 28.229 1.00 0.00 C ATOM 0 H PHE A 12 34.504 25.004 27.138 1.00 0.00 H new ATOM 0 HA PHE A 12 33.375 25.766 29.651 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.704 23.611 30.464 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.948 23.763 28.890 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.900 21.716 30.996 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.359 22.712 26.843 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.888 19.539 30.348 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.332 20.519 26.194 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.079 18.922 27.948 1.00 0.00 H new ATOM 195 N ALA A 13 35.344 24.578 30.938 1.00 0.00 N ATOM 196 CA ALA A 13 36.613 24.446 31.666 1.00 0.00 C ATOM 197 C ALA A 13 37.605 25.591 31.372 1.00 0.00 C ATOM 198 O ALA A 13 38.812 25.386 31.229 1.00 0.00 O ATOM 199 CB ALA A 13 37.182 23.037 31.482 1.00 0.00 C ATOM 0 H ALA A 13 34.539 24.569 31.564 1.00 0.00 H new ATOM 0 HA ALA A 13 36.414 24.563 32.731 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.123 22.951 32.026 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.472 22.305 31.866 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.357 22.851 30.422 1.00 0.00 H new ATOM 205 N ASN A 14 37.060 26.807 31.249 1.00 0.00 N ATOM 206 CA ASN A 14 37.768 28.018 30.823 1.00 0.00 C ATOM 207 C ASN A 14 38.487 27.851 29.469 1.00 0.00 C ATOM 208 O ASN A 14 39.677 28.160 29.328 1.00 0.00 O ATOM 209 CB ASN A 14 38.651 28.558 31.963 1.00 0.00 C ATOM 210 CG ASN A 14 37.850 28.980 33.154 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.251 30.044 33.196 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.795 28.130 34.138 1.00 0.00 N ATOM 0 H ASN A 14 36.075 26.980 31.452 1.00 0.00 H new ATOM 0 HA ASN A 14 37.029 28.793 30.620 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.364 27.790 32.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.231 29.406 31.599 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.243 28.346 34.968 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.304 27.248 34.079 1.00 0.00 H new ATOM 219 N VAL A 15 37.753 27.358 28.464 1.00 0.00 N ATOM 220 CA VAL A 15 38.161 27.318 27.060 1.00 0.00 C ATOM 221 C VAL A 15 36.967 27.799 26.232 1.00 0.00 C ATOM 222 O VAL A 15 35.822 27.503 26.565 1.00 0.00 O ATOM 223 CB VAL A 15 38.588 25.898 26.630 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.315 25.931 25.279 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.537 25.212 27.622 1.00 0.00 C ATOM 0 H VAL A 15 36.825 26.962 28.615 1.00 0.00 H new ATOM 0 HA VAL A 15 39.029 27.959 26.904 1.00 0.00 H new ATOM 0 HB VAL A 15 37.657 25.334 26.579 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.606 24.919 24.998 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.651 26.343 24.519 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.205 26.555 25.360 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.793 24.219 27.253 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.445 25.806 27.727 1.00 0.00 H new ATOM 0 HG23 VAL A 15 39.048 25.123 28.592 1.00 0.00 H new ATOM 235 N ASP A 16 37.230 28.469 25.115 1.00 0.00 N ATOM 236 CA ASP A 16 36.240 28.856 24.103 1.00 0.00 C ATOM 237 C ASP A 16 36.461 27.903 22.947 1.00 0.00 C ATOM 238 O ASP A 16 36.934 28.212 21.856 1.00 0.00 O ATOM 239 CB ASP A 16 36.298 30.364 23.804 1.00 0.00 C ATOM 240 CG ASP A 16 35.489 30.791 22.576 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.117 31.348 21.639 1.00 0.00 O ATOM 242 OD2 ASP A 16 34.245 30.660 22.559 1.00 0.00 O1- ATOM 0 H ASP A 16 38.174 28.772 24.876 1.00 0.00 H new ATOM 0 HA ASP A 16 35.204 28.751 24.427 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.933 30.910 24.674 1.00 0.00 H new ATOM 0 HB3 ASP A 16 37.338 30.655 23.659 1.00 0.00 H new ATOM 247 N VAL A 17 36.186 26.666 23.339 1.00 0.00 N ATOM 248 CA VAL A 17 36.188 25.445 22.568 1.00 0.00 C ATOM 249 C VAL A 17 35.314 25.637 21.313 1.00 0.00 C ATOM 250 O VAL A 17 34.396 26.457 21.332 1.00 0.00 O ATOM 251 CB VAL A 17 35.624 24.361 23.488 1.00 0.00 C ATOM 252 CG1 VAL A 17 36.028 22.992 22.921 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.018 24.284 24.956 1.00 0.00 C ATOM 0 H VAL A 17 35.930 26.482 24.309 1.00 0.00 H new ATOM 0 HA VAL A 17 37.185 25.167 22.226 1.00 0.00 H new ATOM 0 HB VAL A 17 34.570 24.637 23.495 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.636 22.203 23.562 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.620 22.880 21.916 1.00 0.00 H new ATOM 0 HG13 VAL A 17 37.115 22.921 22.881 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.506 23.444 25.427 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.096 24.143 25.037 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.734 25.209 25.458 1.00 0.00 H new ATOM 263 N LYS A 18 35.531 24.879 20.225 1.00 0.00 N ATOM 264 CA LYS A 18 34.973 25.203 18.884 1.00 0.00 C ATOM 265 C LYS A 18 33.444 25.166 18.686 1.00 0.00 C ATOM 266 O LYS A 18 32.966 25.339 17.563 1.00 0.00 O ATOM 267 CB LYS A 18 35.771 24.526 17.749 1.00 0.00 C ATOM 268 CG LYS A 18 37.277 24.868 17.694 1.00 0.00 C ATOM 269 CD LYS A 18 37.590 26.376 17.671 1.00 0.00 C ATOM 270 CE LYS A 18 37.853 26.917 19.083 1.00 0.00 C ATOM 271 NZ LYS A 18 37.579 28.363 19.175 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.093 24.028 20.241 1.00 0.00 H new ATOM 0 HA LYS A 18 35.131 26.280 18.825 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.666 23.446 17.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.319 24.803 16.797 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.770 24.421 18.557 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.709 24.407 16.806 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.461 26.558 17.042 1.00 0.00 H new ATOM 0 HD3 LYS A 18 36.755 26.915 17.223 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.229 26.382 19.799 1.00 0.00 H new ATOM 0 HE3 LYS A 18 38.890 26.725 19.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 37.519 28.642 20.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.346 28.892 18.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 36.678 28.576 18.702 1.00 0.00 H new ATOM 285 N GLY A 19 32.659 24.981 19.745 1.00 0.00 N ATOM 286 CA GLY A 19 31.224 25.294 19.717 1.00 0.00 C ATOM 287 C GLY A 19 31.008 26.827 19.688 1.00 0.00 C ATOM 288 O GLY A 19 30.007 27.299 19.148 1.00 0.00 O ATOM 0 H GLY A 19 32.990 24.615 20.638 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.763 24.838 18.841 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.735 24.868 20.593 1.00 0.00 H new ATOM 292 N ASP A 20 32.017 27.581 20.150 1.00 0.00 N ATOM 293 CA ASP A 20 32.262 29.029 20.082 1.00 0.00 C ATOM 294 C ASP A 20 31.216 29.978 20.696 1.00 0.00 C ATOM 295 O ASP A 20 30.202 30.339 20.082 1.00 0.00 O ATOM 296 CB ASP A 20 32.576 29.465 18.646 1.00 0.00 C ATOM 297 CG ASP A 20 33.849 28.869 18.045 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.897 28.836 18.722 1.00 0.00 O ATOM 299 OD2 ASP A 20 33.828 28.554 16.834 1.00 0.00 O1- ATOM 0 H ASP A 20 32.783 27.126 20.647 1.00 0.00 H new ATOM 0 HA ASP A 20 33.122 29.142 20.742 1.00 0.00 H new ATOM 0 HB2 ASP A 20 31.733 29.196 18.010 1.00 0.00 H new ATOM 0 HB3 ASP A 20 32.658 30.552 18.624 1.00 0.00 H new ATOM 304 N CYS A 21 31.555 30.532 21.861 1.00 0.00 N ATOM 305 CA CYS A 21 30.839 31.661 22.446 1.00 0.00 C ATOM 306 C CYS A 21 31.082 32.917 21.594 1.00 0.00 C ATOM 307 O CYS A 21 30.166 33.709 21.377 1.00 0.00 O ATOM 308 CB CYS A 21 31.348 31.852 23.878 1.00 0.00 C ATOM 309 SG CYS A 21 30.492 33.050 24.927 1.00 0.00 S ATOM 0 H CYS A 21 32.339 30.206 22.427 1.00 0.00 H new ATOM 0 HA CYS A 21 29.765 31.477 22.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.312 30.884 24.378 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.397 32.144 23.824 1.00 0.00 H new ATOM 314 N LYS A 22 32.287 33.041 21.013 1.00 0.00 N ATOM 315 CA LYS A 22 32.664 34.046 20.005 1.00 0.00 C ATOM 316 C LYS A 22 31.625 34.186 18.877 1.00 0.00 C ATOM 317 O LYS A 22 31.144 35.297 18.644 1.00 0.00 O ATOM 318 CB LYS A 22 34.045 33.636 19.459 1.00 0.00 C ATOM 319 CG LYS A 22 34.653 34.557 18.391 1.00 0.00 C ATOM 320 CD LYS A 22 35.062 35.954 18.874 1.00 0.00 C ATOM 321 CE LYS A 22 36.165 35.906 19.937 1.00 0.00 C ATOM 322 NZ LYS A 22 36.815 37.224 20.105 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.059 32.416 21.243 1.00 0.00 H new ATOM 0 HA LYS A 22 32.703 35.032 20.468 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.740 33.577 20.296 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.964 32.633 19.040 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.531 34.066 17.971 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.932 34.669 17.581 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.406 36.543 18.024 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.190 36.464 19.283 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.741 35.585 20.888 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.912 35.164 19.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.433 37.202 20.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.382 37.442 19.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.087 37.956 20.232 1.00 0.00 H new ATOM 336 N ARG A 23 31.237 33.079 18.215 1.00 0.00 N ATOM 337 CA ARG A 23 30.212 33.044 17.153 1.00 0.00 C ATOM 338 C ARG A 23 28.797 33.340 17.643 1.00 0.00 C ATOM 339 O ARG A 23 28.059 34.073 16.982 1.00 0.00 O ATOM 340 CB ARG A 23 30.233 31.677 16.457 1.00 0.00 C ATOM 341 CG ARG A 23 31.500 31.510 15.620 1.00 0.00 C ATOM 342 CD ARG A 23 31.392 30.312 14.677 1.00 0.00 C ATOM 343 NE ARG A 23 31.522 29.013 15.358 1.00 0.00 N ATOM 344 CZ ARG A 23 30.798 27.919 15.208 1.00 0.00 C ATOM 345 NH1 ARG A 23 29.784 27.836 14.397 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 31.094 26.853 15.891 1.00 0.00 N ATOM 0 H ARG A 23 31.638 32.161 18.409 1.00 0.00 H new ATOM 0 HA ARG A 23 30.472 33.842 16.458 1.00 0.00 H new ATOM 0 HB2 ARG A 23 30.178 30.884 17.203 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.355 31.576 15.819 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.677 32.416 15.041 1.00 0.00 H new ATOM 0 HG3 ARG A 23 32.359 31.380 16.279 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.431 30.349 14.164 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.165 30.391 13.912 1.00 0.00 H new ATOM 0 HE ARG A 23 32.277 28.949 16.041 1.00 0.00 H new ATOM 0 HH11 ARG A 23 29.512 28.643 13.836 1.00 0.00 H new ATOM 0 HH12 ARG A 23 29.261 26.964 14.322 1.00 0.00 H new ATOM 0 HH21 ARG A 23 31.882 26.865 16.539 1.00 0.00 H new ATOM 0 HH22 ARG A 23 30.538 26.005 15.779 1.00 0.00 H new ATOM 360 N HIS A 24 28.423 32.828 18.815 1.00 0.00 N ATOM 361 CA HIS A 24 27.120 33.117 19.428 1.00 0.00 C ATOM 362 C HIS A 24 26.971 34.621 19.701 1.00 0.00 C ATOM 363 O HIS A 24 25.992 35.240 19.277 1.00 0.00 O ATOM 364 CB HIS A 24 26.962 32.250 20.687 1.00 0.00 C ATOM 365 CG HIS A 24 25.934 32.768 21.654 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.550 32.790 21.458 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.234 33.377 22.833 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.046 33.385 22.558 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.034 33.760 23.385 1.00 0.00 N ATOM 0 H HIS A 24 29.010 32.203 19.367 1.00 0.00 H new ATOM 0 HA HIS A 24 26.310 32.860 18.745 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.689 31.238 20.388 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.924 32.184 21.195 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.218 33.529 23.252 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.994 33.538 22.747 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.915 34.247 24.273 1.00 0.00 H new ATOM 377 N CYS A 25 27.984 35.241 20.304 1.00 0.00 N ATOM 378 CA CYS A 25 27.998 36.672 20.588 1.00 0.00 C ATOM 379 C CYS A 25 28.172 37.545 19.335 1.00 0.00 C ATOM 380 O CYS A 25 27.644 38.657 19.303 1.00 0.00 O ATOM 381 CB CYS A 25 29.076 36.926 21.642 1.00 0.00 C ATOM 382 SG CYS A 25 28.618 36.262 23.261 1.00 0.00 S ATOM 0 H CYS A 25 28.827 34.757 20.612 1.00 0.00 H new ATOM 0 HA CYS A 25 27.023 36.969 20.974 1.00 0.00 H new ATOM 0 HB2 CYS A 25 30.013 36.473 21.317 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.253 37.998 21.728 1.00 0.00 H new ATOM 387 N LYS A 26 28.807 37.050 18.257 1.00 0.00 N ATOM 388 CA LYS A 26 28.945 37.795 16.988 1.00 0.00 C ATOM 389 C LYS A 26 27.595 38.171 16.370 1.00 0.00 C ATOM 390 O LYS A 26 27.502 39.233 15.754 1.00 0.00 O ATOM 391 CB LYS A 26 29.803 36.995 15.986 1.00 0.00 C ATOM 392 CG LYS A 26 30.175 37.721 14.674 1.00 0.00 C ATOM 393 CD LYS A 26 31.280 38.789 14.780 1.00 0.00 C ATOM 394 CE LYS A 26 30.894 40.152 15.376 1.00 0.00 C ATOM 395 NZ LYS A 26 29.971 40.939 14.521 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.238 36.126 18.239 1.00 0.00 H new ATOM 0 HA LYS A 26 29.450 38.732 17.222 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.725 36.697 16.486 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.268 36.080 15.731 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.489 36.974 13.946 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.277 38.195 14.278 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.090 38.376 15.381 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.680 38.960 13.780 1.00 0.00 H new ATOM 0 HE2 LYS A 26 30.428 39.994 16.349 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.800 40.733 15.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.808 41.871 14.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.392 41.062 13.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.065 40.436 14.433 1.00 0.00 H new ATOM 409 N ALA A 27 26.542 37.377 16.598 1.00 0.00 N ATOM 410 CA ALA A 27 25.179 37.673 16.154 1.00 0.00 C ATOM 411 C ALA A 27 24.526 38.836 16.925 1.00 0.00 C ATOM 412 O ALA A 27 23.638 39.503 16.397 1.00 0.00 O ATOM 413 CB ALA A 27 24.353 36.393 16.283 1.00 0.00 C ATOM 0 H ALA A 27 26.617 36.495 17.106 1.00 0.00 H new ATOM 0 HA ALA A 27 25.218 38.005 15.117 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.331 36.585 15.958 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.791 35.613 15.660 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.348 36.067 17.323 1.00 0.00 H new ATOM 419 N GLU A 28 24.990 39.110 18.147 1.00 0.00 N ATOM 420 CA GLU A 28 24.655 40.309 18.928 1.00 0.00 C ATOM 421 C GLU A 28 25.633 41.473 18.635 1.00 0.00 C ATOM 422 O GLU A 28 25.563 42.524 19.262 1.00 0.00 O ATOM 423 CB GLU A 28 24.640 40.012 20.438 1.00 0.00 C ATOM 424 CG GLU A 28 24.005 38.673 20.846 1.00 0.00 C ATOM 425 CD GLU A 28 23.457 38.685 22.285 1.00 0.00 C ATOM 426 OE1 GLU A 28 23.927 39.458 23.155 1.00 0.00 O ATOM 427 OE2 GLU A 28 22.486 37.933 22.543 1.00 0.00 O1- ATOM 0 H GLU A 28 25.630 38.485 18.638 1.00 0.00 H new ATOM 0 HA GLU A 28 23.654 40.612 18.621 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.666 40.033 20.804 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.105 40.816 20.943 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.195 38.435 20.156 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.747 37.881 20.752 1.00 0.00 H new ATOM 434 N ASP A 29 26.575 41.261 17.713 1.00 0.00 N ATOM 435 CA ASP A 29 27.734 42.117 17.439 1.00 0.00 C ATOM 436 C ASP A 29 28.672 42.312 18.650 1.00 0.00 C ATOM 437 O ASP A 29 29.304 43.355 18.809 1.00 0.00 O ATOM 438 CB ASP A 29 27.302 43.397 16.710 1.00 0.00 C ATOM 439 CG ASP A 29 28.510 44.147 16.150 1.00 0.00 C ATOM 440 OD1 ASP A 29 29.334 43.484 15.463 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.622 45.370 16.371 1.00 0.00 O1- ATOM 0 H ASP A 29 26.549 40.443 17.104 1.00 0.00 H new ATOM 0 HA ASP A 29 28.385 41.589 16.743 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.619 43.144 15.899 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.755 44.043 17.397 1.00 0.00 H new ATOM 446 N LYS A 30 28.779 41.286 19.504 1.00 0.00 N ATOM 447 CA LYS A 30 29.594 41.292 20.736 1.00 0.00 C ATOM 448 C LYS A 30 30.740 40.280 20.699 1.00 0.00 C ATOM 449 O LYS A 30 30.716 39.307 19.942 1.00 0.00 O ATOM 450 CB LYS A 30 28.701 41.008 21.962 1.00 0.00 C ATOM 451 CG LYS A 30 27.494 41.934 22.153 1.00 0.00 C ATOM 452 CD LYS A 30 27.897 43.371 22.489 1.00 0.00 C ATOM 453 CE LYS A 30 26.711 44.342 22.385 1.00 0.00 C ATOM 454 NZ LYS A 30 26.293 44.591 20.980 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.290 40.403 19.357 1.00 0.00 H new ATOM 0 HA LYS A 30 30.039 42.284 20.810 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.338 39.983 21.890 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.321 41.065 22.857 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.894 41.933 21.243 1.00 0.00 H new ATOM 0 HG3 LYS A 30 26.864 41.542 22.951 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.306 43.406 23.499 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.689 43.693 21.813 1.00 0.00 H new ATOM 0 HE2 LYS A 30 25.867 43.939 22.945 1.00 0.00 H new ATOM 0 HE3 LYS A 30 26.980 45.289 22.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.559 45.328 20.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.114 44.906 20.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.913 43.714 20.570 1.00 0.00 H new ATOM 468 N GLU A 31 31.738 40.486 21.555 1.00 0.00 N ATOM 469 CA GLU A 31 32.783 39.493 21.858 1.00 0.00 C ATOM 470 C GLU A 31 32.190 38.377 22.734 1.00 0.00 C ATOM 471 O GLU A 31 31.155 38.606 23.354 1.00 0.00 O ATOM 472 CB GLU A 31 33.960 40.150 22.599 1.00 0.00 C ATOM 473 CG GLU A 31 34.685 41.262 21.815 1.00 0.00 C ATOM 474 CD GLU A 31 35.496 40.753 20.608 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.319 41.522 20.056 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.329 39.585 20.176 1.00 0.00 O1- ATOM 0 H GLU A 31 31.851 41.359 22.069 1.00 0.00 H new ATOM 0 HA GLU A 31 33.149 39.076 20.920 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.592 40.568 23.536 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.684 39.377 22.857 1.00 0.00 H new ATOM 0 HG2 GLU A 31 33.948 41.985 21.465 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.355 41.792 22.492 1.00 0.00 H new ATOM 483 N GLY A 32 32.828 37.203 22.837 1.00 0.00 N ATOM 484 CA GLY A 32 32.322 36.075 23.637 1.00 0.00 C ATOM 485 C GLY A 32 33.422 35.320 24.391 1.00 0.00 C ATOM 486 O GLY A 32 34.361 34.826 23.764 1.00 0.00 O ATOM 0 H GLY A 32 33.712 37.007 22.367 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.591 36.447 24.354 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.799 35.380 22.980 1.00 0.00 H new ATOM 490 N ILE A 33 33.308 35.217 25.719 1.00 0.00 N ATOM 491 CA ILE A 33 34.227 34.479 26.604 1.00 0.00 C ATOM 492 C ILE A 33 33.516 33.418 27.450 1.00 0.00 C ATOM 493 O ILE A 33 32.405 33.614 27.943 1.00 0.00 O ATOM 494 CB ILE A 33 35.106 35.398 27.496 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.495 36.747 27.940 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.416 35.694 26.748 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.361 36.608 28.959 1.00 0.00 C ATOM 0 H ILE A 33 32.545 35.661 26.231 1.00 0.00 H new ATOM 0 HA ILE A 33 34.903 33.961 25.923 1.00 0.00 H new ATOM 0 HB ILE A 33 35.236 34.833 28.419 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.282 37.368 28.369 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.119 37.271 27.061 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.047 36.339 27.360 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.940 34.759 26.547 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.192 36.194 25.806 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.984 37.597 29.221 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.555 36.015 28.527 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.736 36.113 29.855 1.00 0.00 H new ATOM 509 N CYS A 34 34.189 32.287 27.650 1.00 0.00 N ATOM 510 CA CYS A 34 33.681 31.157 28.422 1.00 0.00 C ATOM 511 C CYS A 34 34.317 31.118 29.817 1.00 0.00 C ATOM 512 O CYS A 34 35.403 30.565 30.006 1.00 0.00 O ATOM 513 CB CYS A 34 33.893 29.891 27.593 1.00 0.00 C ATOM 514 SG CYS A 34 33.125 30.079 25.973 1.00 0.00 S ATOM 0 H CYS A 34 35.123 32.128 27.271 1.00 0.00 H new ATOM 0 HA CYS A 34 32.612 31.252 28.614 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.959 29.696 27.479 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.465 29.032 28.110 1.00 0.00 H new ATOM 519 N HIS A 35 33.672 31.759 30.798 1.00 0.00 N ATOM 520 CA HIS A 35 34.134 31.723 32.196 1.00 0.00 C ATOM 521 C HIS A 35 33.562 30.502 32.937 1.00 0.00 C ATOM 522 O HIS A 35 32.358 30.381 33.181 1.00 0.00 O ATOM 523 CB HIS A 35 33.928 33.074 32.901 1.00 0.00 C ATOM 524 CG HIS A 35 32.501 33.497 33.129 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.611 33.840 32.162 1.00 0.00 N flip ATOM 526 CD2 HIS A 35 31.909 33.660 34.388 1.00 0.00 C flip ATOM 527 CE1 HIS A 35 30.439 34.164 32.816 1.00 0.00 C flip ATOM 528 NE2 HIS A 35 30.652 34.060 34.138 1.00 0.00 N flip ATOM 0 H HIS A 35 32.827 32.311 30.652 1.00 0.00 H new ATOM 0 HA HIS A 35 35.214 31.579 32.208 1.00 0.00 H new ATOM 0 HB2 HIS A 35 34.432 33.036 33.867 1.00 0.00 H new ATOM 0 HB3 HIS A 35 34.424 33.846 32.313 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.366 33.498 35.353 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.510 34.452 32.345 1.00 0.00 H new ATOM 0 HE2 HIS A 35 29.954 34.258 34.855 1.00 0.00 H new ATOM 536 N GLY A 36 34.445 29.561 33.269 1.00 0.00 N ATOM 537 CA GLY A 36 34.111 28.282 33.898 1.00 0.00 C ATOM 538 C GLY A 36 33.394 27.354 32.918 1.00 0.00 C ATOM 539 O GLY A 36 33.956 26.973 31.889 1.00 0.00 O ATOM 0 H GLY A 36 35.445 29.671 33.102 1.00 0.00 H new ATOM 0 HA2 GLY A 36 35.021 27.802 34.258 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.477 28.456 34.768 1.00 0.00 H new ATOM 543 N THR A 37 32.139 27.021 33.221 1.00 0.00 N ATOM 544 CA THR A 37 31.213 26.243 32.375 1.00 0.00 C ATOM 545 C THR A 37 30.114 27.105 31.725 1.00 0.00 C ATOM 546 O THR A 37 29.098 26.558 31.298 1.00 0.00 O ATOM 547 CB THR A 37 30.593 25.080 33.178 1.00 0.00 C ATOM 548 OG1 THR A 37 30.098 25.552 34.416 1.00 0.00 O ATOM 549 CG2 THR A 37 31.609 23.977 33.472 1.00 0.00 C ATOM 0 H THR A 37 31.713 27.297 34.106 1.00 0.00 H new ATOM 0 HA THR A 37 31.807 25.837 31.556 1.00 0.00 H new ATOM 0 HB THR A 37 29.790 24.671 32.565 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.705 24.807 34.917 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.127 23.180 34.039 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.991 23.575 32.534 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.434 24.388 34.054 1.00 0.00 H new ATOM 557 N LYS A 38 30.278 28.438 31.663 1.00 0.00 N ATOM 558 CA LYS A 38 29.286 29.407 31.153 1.00 0.00 C ATOM 559 C LYS A 38 29.858 30.314 30.057 1.00 0.00 C ATOM 560 O LYS A 38 30.937 30.878 30.215 1.00 0.00 O ATOM 561 CB LYS A 38 28.758 30.280 32.313 1.00 0.00 C ATOM 562 CG LYS A 38 28.226 29.504 33.529 1.00 0.00 C ATOM 563 CD LYS A 38 27.023 28.620 33.192 1.00 0.00 C ATOM 564 CE LYS A 38 26.676 27.755 34.401 1.00 0.00 C ATOM 565 NZ LYS A 38 25.443 26.976 34.172 1.00 0.00 N1+ ATOM 0 H LYS A 38 31.137 28.889 31.978 1.00 0.00 H new ATOM 0 HA LYS A 38 28.474 28.828 30.712 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.561 30.938 32.645 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.960 30.918 31.932 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.024 28.883 33.935 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.944 30.211 34.309 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.169 29.239 32.916 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.250 27.989 32.333 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.502 27.077 34.614 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.550 28.389 35.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 25.236 26.399 35.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.650 27.625 33.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.573 26.354 33.349 1.00 0.00 H new ATOM 579 N CYS A 39 29.101 30.520 28.982 1.00 0.00 N ATOM 580 CA CYS A 39 29.387 31.521 27.951 1.00 0.00 C ATOM 581 C CYS A 39 28.798 32.877 28.356 1.00 0.00 C ATOM 582 O CYS A 39 27.647 32.960 28.797 1.00 0.00 O ATOM 583 CB CYS A 39 28.798 31.043 26.621 1.00 0.00 C ATOM 584 SG CYS A 39 28.649 32.244 25.262 1.00 0.00 S ATOM 0 H CYS A 39 28.252 29.985 28.797 1.00 0.00 H new ATOM 0 HA CYS A 39 30.464 31.645 27.840 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.409 30.213 26.266 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.804 30.643 26.822 1.00 0.00 H new ATOM 589 N LYS A 40 29.563 33.950 28.156 1.00 0.00 N ATOM 590 CA LYS A 40 29.117 35.337 28.311 1.00 0.00 C ATOM 591 C LYS A 40 29.598 36.183 27.144 1.00 0.00 C ATOM 592 O LYS A 40 30.723 35.992 26.682 1.00 0.00 O ATOM 593 CB LYS A 40 29.692 35.934 29.611 1.00 0.00 C ATOM 594 CG LYS A 40 28.590 36.556 30.466 1.00 0.00 C ATOM 595 CD LYS A 40 29.119 37.428 31.611 1.00 0.00 C ATOM 596 CE LYS A 40 29.958 38.650 31.192 1.00 0.00 C ATOM 597 NZ LYS A 40 29.175 39.694 30.490 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.540 33.877 27.873 1.00 0.00 H new ATOM 0 HA LYS A 40 28.028 35.340 28.345 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.201 35.155 30.179 1.00 0.00 H new ATOM 0 HB3 LYS A 40 30.439 36.690 29.368 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.945 37.160 29.829 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.972 35.760 30.882 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.270 37.778 32.198 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.724 36.804 32.268 1.00 0.00 H new ATOM 0 HE2 LYS A 40 30.417 39.087 32.079 1.00 0.00 H new ATOM 0 HE3 LYS A 40 30.769 38.318 30.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 29.391 39.665 29.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.159 39.521 30.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 29.424 40.629 30.870 1.00 0.00 H new ATOM 611 N CYS A 41 28.801 37.153 26.711 1.00 0.00 N ATOM 612 CA CYS A 41 29.342 38.164 25.816 1.00 0.00 C ATOM 613 C CYS A 41 30.178 39.174 26.612 1.00 0.00 C ATOM 614 O CYS A 41 30.057 39.290 27.832 1.00 0.00 O ATOM 615 CB CYS A 41 28.283 38.811 24.920 1.00 0.00 C ATOM 616 SG CYS A 41 27.274 37.620 23.988 1.00 0.00 S ATOM 0 H CYS A 41 27.816 37.259 26.954 1.00 0.00 H new ATOM 0 HA CYS A 41 30.009 37.668 25.111 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.626 39.424 25.537 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.777 39.481 24.217 1.00 0.00 H new ATOM 621 N GLY A 42 31.059 39.881 25.913 1.00 0.00 N ATOM 622 CA GLY A 42 31.817 40.996 26.465 1.00 0.00 C ATOM 623 C GLY A 42 31.171 42.315 26.065 1.00 0.00 C ATOM 624 O GLY A 42 30.155 42.742 26.615 1.00 0.00 O ATOM 0 H GLY A 42 31.269 39.692 24.933 1.00 0.00 H new ATOM 0 HA2 GLY A 42 31.857 40.916 27.551 1.00 0.00 H new ATOM 0 HA3 GLY A 42 32.845 40.961 26.104 1.00 0.00 H new ATOM 628 N VAL A 43 31.766 42.936 25.054 1.00 0.00 N ATOM 629 CA VAL A 43 31.494 44.285 24.556 1.00 0.00 C ATOM 630 C VAL A 43 31.354 44.252 23.025 1.00 0.00 C ATOM 631 O VAL A 43 31.701 43.235 22.416 1.00 0.00 O ATOM 632 CB VAL A 43 32.645 45.225 24.990 1.00 0.00 C ATOM 633 CG1 VAL A 43 32.736 45.335 26.518 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.009 44.774 24.440 1.00 0.00 C ATOM 0 H VAL A 43 32.505 42.480 24.520 1.00 0.00 H new ATOM 0 HA VAL A 43 30.560 44.660 24.974 1.00 0.00 H new ATOM 0 HB VAL A 43 32.406 46.201 24.568 1.00 0.00 H new ATOM 0 HG11 VAL A 43 33.555 46.003 26.787 1.00 0.00 H new ATOM 0 HG12 VAL A 43 31.800 45.732 26.911 1.00 0.00 H new ATOM 0 HG13 VAL A 43 32.918 44.348 26.944 1.00 0.00 H new ATOM 0 HG21 VAL A 43 34.782 45.466 24.773 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.236 43.773 24.806 1.00 0.00 H new ATOM 0 HG23 VAL A 43 33.976 44.763 23.351 1.00 0.00 H new ATOM 644 N PRO A 44 30.855 45.321 22.379 1.00 0.00 N ATOM 645 CA PRO A 44 30.891 45.483 20.926 1.00 0.00 C ATOM 646 C PRO A 44 32.278 45.205 20.336 1.00 0.00 C ATOM 647 O PRO A 44 33.302 45.615 20.896 1.00 0.00 O ATOM 648 CB PRO A 44 30.447 46.922 20.663 1.00 0.00 C ATOM 649 CG PRO A 44 29.523 47.216 21.840 1.00 0.00 C ATOM 650 CD PRO A 44 30.143 46.426 22.994 1.00 0.00 C ATOM 0 HA PRO A 44 30.235 44.761 20.440 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.294 47.607 20.634 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.928 47.016 19.709 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.483 48.283 22.061 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.502 46.894 21.637 1.00 0.00 H new ATOM 0 HD2 PRO A 44 30.820 47.051 23.577 1.00 0.00 H new ATOM 0 HD3 PRO A 44 29.375 46.064 23.677 1.00 0.00 H new ATOM 658 N ILE A 45 32.318 44.503 19.205 1.00 0.00 N ATOM 659 CA ILE A 45 33.578 44.013 18.628 1.00 0.00 C ATOM 660 C ILE A 45 34.474 45.141 18.094 1.00 0.00 C ATOM 661 O ILE A 45 35.695 44.993 18.142 1.00 0.00 O ATOM 662 CB ILE A 45 33.317 42.911 17.577 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.585 43.416 16.315 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.551 41.742 18.217 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.539 43.670 15.140 1.00 0.00 C ATOM 0 H ILE A 45 31.489 44.257 18.664 1.00 0.00 H new ATOM 0 HA ILE A 45 34.145 43.560 19.441 1.00 0.00 H new ATOM 0 HB ILE A 45 34.295 42.570 17.237 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.835 42.683 16.017 1.00 0.00 H new ATOM 0 HG13 ILE A 45 32.054 44.338 16.552 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.372 40.971 17.468 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.140 41.325 19.034 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.597 42.100 18.604 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.971 44.023 14.280 1.00 0.00 H new ATOM 0 HD12 ILE A 45 34.274 44.424 15.424 1.00 0.00 H new ATOM 0 HD13 ILE A 45 34.051 42.744 14.881 1.00 0.00 H new ATOM 677 N SER A 46 33.878 46.247 17.620 1.00 0.00 N ATOM 678 CA SER A 46 34.465 47.540 17.251 1.00 0.00 C ATOM 679 C SER A 46 35.884 47.534 16.650 1.00 0.00 C ATOM 680 O SER A 46 36.691 48.419 16.947 1.00 0.00 O ATOM 681 CB SER A 46 34.315 48.490 18.441 1.00 0.00 C ATOM 682 OG SER A 46 32.947 48.660 18.781 1.00 0.00 O ATOM 0 H SER A 46 32.869 46.255 17.472 1.00 0.00 H new ATOM 0 HA SER A 46 33.897 47.895 16.391 1.00 0.00 H new ATOM 0 HB2 SER A 46 34.861 48.096 19.298 1.00 0.00 H new ATOM 0 HB3 SER A 46 34.757 49.456 18.199 1.00 0.00 H new ATOM 0 HG SER A 46 32.873 49.269 19.545 1.00 0.00 H new ATOM 688 N TYR A 47 36.192 46.529 15.817 1.00 0.00 N ATOM 689 CA TYR A 47 37.480 46.256 15.171 1.00 0.00 C ATOM 690 C TYR A 47 38.716 46.601 16.027 1.00 0.00 C ATOM 691 O TYR A 47 39.627 47.314 15.590 1.00 0.00 O ATOM 692 CB TYR A 47 37.469 46.833 13.751 1.00 0.00 C ATOM 693 CG TYR A 47 36.497 46.126 12.818 1.00 0.00 C ATOM 694 CD1 TYR A 47 36.925 45.021 12.053 1.00 0.00 C ATOM 695 CD2 TYR A 47 35.155 46.549 12.733 1.00 0.00 C ATOM 696 CE1 TYR A 47 36.030 44.356 11.194 1.00 0.00 C ATOM 697 CE2 TYR A 47 34.252 45.870 11.889 1.00 0.00 C ATOM 698 CZ TYR A 47 34.687 44.779 11.109 1.00 0.00 C ATOM 699 OH TYR A 47 33.814 44.163 10.264 1.00 0.00 O ATOM 0 H TYR A 47 35.492 45.834 15.559 1.00 0.00 H new ATOM 0 HA TYR A 47 37.596 45.176 15.076 1.00 0.00 H new ATOM 0 HB2 TYR A 47 37.211 47.891 13.799 1.00 0.00 H new ATOM 0 HB3 TYR A 47 38.474 46.769 13.333 1.00 0.00 H new ATOM 0 HD1 TYR A 47 37.948 44.682 12.127 1.00 0.00 H new ATOM 0 HD2 TYR A 47 34.818 47.394 13.315 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.372 43.521 10.600 1.00 0.00 H new ATOM 0 HE2 TYR A 47 33.221 46.188 11.840 1.00 0.00 H new ATOM 0 HH TYR A 47 32.933 44.586 10.339 1.00 0.00 H new ATOM 709 N LEU A 48 38.735 46.090 17.264 1.00 0.00 N ATOM 710 CA LEU A 48 39.807 46.217 18.246 1.00 0.00 C ATOM 711 C LEU A 48 40.475 44.860 18.491 1.00 0.00 C ATOM 712 O LEU A 48 39.755 43.843 18.626 1.00 0.00 O ATOM 713 CB LEU A 48 39.169 46.857 19.500 1.00 0.00 C ATOM 714 CG LEU A 48 40.170 47.107 20.627 1.00 0.00 C ATOM 715 CD1 LEU A 48 41.098 48.271 20.289 1.00 0.00 C ATOM 716 CD2 LEU A 48 39.449 47.445 21.927 1.00 0.00 C ATOM 717 OXT LEU A 48 41.724 44.795 18.516 1.00 0.00 O1- ATOM 0 H LEU A 48 37.952 45.544 17.623 1.00 0.00 H new ATOM 0 HA LEU A 48 40.621 46.856 17.905 1.00 0.00 H new ATOM 0 HB2 LEU A 48 38.704 47.802 19.220 1.00 0.00 H new ATOM 0 HB3 LEU A 48 38.374 46.207 19.867 1.00 0.00 H new ATOM 0 HG LEU A 48 40.750 46.192 20.746 1.00 0.00 H new ATOM 0 HD11 LEU A 48 41.800 48.427 21.108 1.00 0.00 H new ATOM 0 HD12 LEU A 48 41.650 48.043 19.377 1.00 0.00 H new ATOM 0 HD13 LEU A 48 40.508 49.175 20.140 1.00 0.00 H new ATOM 0 HD21 LEU A 48 40.182 47.619 22.715 1.00 0.00 H new ATOM 0 HD22 LEU A 48 38.847 48.343 21.786 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.802 46.615 22.210 1.00 0.00 H new TER 729 LEU A 48