USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 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+ -116:sc= -0.119 (180deg=-0.25) USER MOD Single : A 2 HIS : no HD1:sc= 0.572 K(o=0.57,f=-2.8!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 8 GLN : amide:sc= 1.2 K(o=1.2,f=-5.6!) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.208 F(o=-0.89,f=-0.21) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= 0.359 (180deg=0.0695) USER MOD Single : A 24 HIS : no HD1:sc= -0.0787 X(o=-0.079,f=-0.18) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= 1.34 (180deg=1.22) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0.689 (180deg=0.649) USER MOD Single : A 35 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.28) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot -15:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.750 18.582 26.886 1.00 0.00 N ATOM 2 CA VAL A 1 19.101 18.145 27.315 1.00 0.00 C ATOM 3 C VAL A 1 19.693 19.105 28.340 1.00 0.00 C ATOM 4 O VAL A 1 19.413 20.303 28.281 1.00 0.00 O ATOM 5 CB VAL A 1 20.065 17.919 26.136 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.552 16.801 25.222 1.00 0.00 C ATOM 7 CG2 VAL A 1 20.295 19.171 25.275 1.00 0.00 C ATOM 0 H1 VAL A 1 17.047 17.872 27.175 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.523 19.494 27.331 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.731 18.687 25.851 1.00 0.00 H new ATOM 0 HA VAL A 1 18.971 17.174 27.793 1.00 0.00 H new ATOM 0 HB VAL A 1 21.016 17.647 26.594 1.00 0.00 H new ATOM 0 HG11 VAL A 1 20.248 16.658 24.396 1.00 0.00 H new ATOM 0 HG12 VAL A 1 19.469 15.875 25.791 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.573 17.073 24.828 1.00 0.00 H new ATOM 0 HG21 VAL A 1 20.985 18.934 24.465 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.345 19.505 24.857 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.718 19.964 25.892 1.00 0.00 H new ATOM 19 N HIS A 2 20.491 18.601 29.289 1.00 0.00 N ATOM 20 CA HIS A 2 21.058 19.350 30.427 1.00 0.00 C ATOM 21 C HIS A 2 22.235 20.287 30.063 1.00 0.00 C ATOM 22 O HIS A 2 22.724 20.308 28.928 1.00 0.00 O ATOM 23 CB HIS A 2 21.459 18.341 31.520 1.00 0.00 C ATOM 24 CG HIS A 2 21.231 18.851 32.921 1.00 0.00 C ATOM 25 ND1 HIS A 2 22.037 19.757 33.617 1.00 0.00 N ATOM 26 CD2 HIS A 2 20.185 18.491 33.714 1.00 0.00 C ATOM 27 CE1 HIS A 2 21.428 19.947 34.804 1.00 0.00 C ATOM 28 NE2 HIS A 2 20.325 19.186 34.894 1.00 0.00 N ATOM 0 H HIS A 2 20.773 17.621 29.289 1.00 0.00 H new ATOM 0 HA HIS A 2 20.284 20.027 30.788 1.00 0.00 H new ATOM 0 HB2 HIS A 2 20.892 17.421 31.380 1.00 0.00 H new ATOM 0 HB3 HIS A 2 22.512 18.088 31.401 1.00 0.00 H new ATOM 0 HD2 HIS A 2 19.398 17.795 33.466 1.00 0.00 H new ATOM 0 HE1 HIS A 2 21.778 20.617 35.575 1.00 0.00 H new ATOM 0 HE2 HIS A 2 19.699 19.132 35.698 1.00 0.00 H new ATOM 36 N LYS A 3 22.745 21.046 31.045 1.00 0.00 N ATOM 37 CA LYS A 3 23.918 21.944 30.940 1.00 0.00 C ATOM 38 C LYS A 3 25.268 21.198 30.885 1.00 0.00 C ATOM 39 O LYS A 3 26.200 21.533 31.618 1.00 0.00 O ATOM 40 CB LYS A 3 23.892 23.017 32.052 1.00 0.00 C ATOM 41 CG LYS A 3 22.686 23.975 32.022 1.00 0.00 C ATOM 42 CD LYS A 3 21.556 23.611 32.995 1.00 0.00 C ATOM 43 CE LYS A 3 20.486 24.716 32.967 1.00 0.00 C ATOM 44 NZ LYS A 3 19.394 24.453 33.934 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.336 21.055 31.979 1.00 0.00 H new ATOM 0 HA LYS A 3 23.834 22.448 29.977 1.00 0.00 H new ATOM 0 HB2 LYS A 3 23.910 22.514 33.019 1.00 0.00 H new ATOM 0 HB3 LYS A 3 24.805 23.608 31.983 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.033 24.983 32.250 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.282 23.998 31.010 1.00 0.00 H new ATOM 0 HD2 LYS A 3 21.115 22.654 32.716 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.952 23.498 34.004 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.949 25.676 33.195 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.070 24.793 31.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.694 25.220 33.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.935 23.549 33.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.786 24.404 34.896 1.00 0.00 H new ATOM 58 N MET A 4 25.367 20.193 30.010 1.00 0.00 N ATOM 59 CA MET A 4 26.478 19.236 29.903 1.00 0.00 C ATOM 60 C MET A 4 27.227 19.422 28.579 1.00 0.00 C ATOM 61 O MET A 4 27.207 18.556 27.710 1.00 0.00 O ATOM 62 CB MET A 4 25.979 17.794 30.143 1.00 0.00 C ATOM 63 CG MET A 4 24.789 17.374 29.263 1.00 0.00 C ATOM 64 SD MET A 4 24.446 15.594 29.222 1.00 0.00 S ATOM 65 CE MET A 4 24.074 15.259 30.969 1.00 0.00 C ATOM 0 H MET A 4 24.637 20.014 29.320 1.00 0.00 H new ATOM 0 HA MET A 4 27.207 19.435 30.689 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.805 17.104 29.969 1.00 0.00 H new ATOM 0 HB3 MET A 4 25.694 17.692 31.190 1.00 0.00 H new ATOM 0 HG2 MET A 4 23.897 17.891 29.616 1.00 0.00 H new ATOM 0 HG3 MET A 4 24.973 17.715 28.244 1.00 0.00 H new ATOM 0 HE1 MET A 4 23.844 14.201 31.096 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.938 15.518 31.581 1.00 0.00 H new ATOM 0 HE3 MET A 4 23.217 15.857 31.280 1.00 0.00 H new ATOM 75 N ALA A 5 27.798 20.614 28.385 1.00 0.00 N ATOM 76 CA ALA A 5 28.342 21.090 27.105 1.00 0.00 C ATOM 77 C ALA A 5 27.319 21.066 25.940 1.00 0.00 C ATOM 78 O ALA A 5 27.695 21.060 24.763 1.00 0.00 O ATOM 79 CB ALA A 5 29.674 20.410 26.793 1.00 0.00 C ATOM 0 H ALA A 5 27.899 21.297 29.136 1.00 0.00 H new ATOM 0 HA ALA A 5 28.556 22.153 27.220 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.057 20.779 25.841 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.391 20.634 27.583 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.527 19.332 26.732 1.00 0.00 H new ATOM 85 N LYS A 6 26.017 21.066 26.274 1.00 0.00 N ATOM 86 CA LYS A 6 24.893 21.049 25.322 1.00 0.00 C ATOM 87 C LYS A 6 23.912 22.222 25.496 1.00 0.00 C ATOM 88 O LYS A 6 22.902 22.273 24.796 1.00 0.00 O ATOM 89 CB LYS A 6 24.218 19.659 25.341 1.00 0.00 C ATOM 90 CG LYS A 6 25.137 18.626 24.660 1.00 0.00 C ATOM 91 CD LYS A 6 24.526 17.224 24.596 1.00 0.00 C ATOM 92 CE LYS A 6 25.447 16.354 23.731 1.00 0.00 C ATOM 93 NZ LYS A 6 24.981 14.955 23.642 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.708 21.078 27.246 1.00 0.00 H new ATOM 0 HA LYS A 6 25.296 21.212 24.322 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.014 19.357 26.368 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.259 19.703 24.825 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.364 18.963 23.648 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.083 18.579 25.200 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.430 16.802 25.597 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.524 17.262 24.169 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.507 16.778 22.729 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.455 16.373 24.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.636 14.408 23.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.948 14.539 24.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.030 14.932 23.221 1.00 0.00 H new ATOM 107 N ASN A 7 24.230 23.174 26.384 1.00 0.00 N ATOM 108 CA ASN A 7 23.499 24.448 26.545 1.00 0.00 C ATOM 109 C ASN A 7 24.414 25.688 26.697 1.00 0.00 C ATOM 110 O ASN A 7 23.934 26.818 26.588 1.00 0.00 O ATOM 111 CB ASN A 7 22.523 24.368 27.731 1.00 0.00 C ATOM 112 CG ASN A 7 21.258 23.605 27.403 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.244 24.158 27.016 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.264 22.308 27.549 1.00 0.00 N ATOM 0 H ASN A 7 25.018 23.082 27.026 1.00 0.00 H new ATOM 0 HA ASN A 7 22.947 24.587 25.615 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.022 23.889 28.574 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.261 25.377 28.048 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.425 21.767 27.340 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.108 21.835 27.872 1.00 0.00 H new ATOM 121 N GLN A 8 25.717 25.502 26.942 1.00 0.00 N ATOM 122 CA GLN A 8 26.735 26.553 27.105 1.00 0.00 C ATOM 123 C GLN A 8 27.613 26.686 25.851 1.00 0.00 C ATOM 124 O GLN A 8 28.824 26.867 25.935 1.00 0.00 O ATOM 125 CB GLN A 8 27.553 26.336 28.388 1.00 0.00 C ATOM 126 CG GLN A 8 28.207 24.950 28.460 1.00 0.00 C ATOM 127 CD GLN A 8 27.299 23.987 29.200 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.534 23.226 28.612 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.327 24.034 30.508 1.00 0.00 N ATOM 0 H GLN A 8 26.112 24.567 27.037 1.00 0.00 H new ATOM 0 HA GLN A 8 26.223 27.508 27.219 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.328 27.100 28.451 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.903 26.469 29.253 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.403 24.578 27.454 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.169 25.019 28.967 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.968 24.671 30.982 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.708 23.434 31.053 1.00 0.00 H new ATOM 138 N PHE A 9 27.012 26.537 24.668 1.00 0.00 N ATOM 139 CA PHE A 9 27.675 26.720 23.366 1.00 0.00 C ATOM 140 C PHE A 9 28.836 25.741 23.121 1.00 0.00 C ATOM 141 O PHE A 9 29.780 26.047 22.395 1.00 0.00 O ATOM 142 CB PHE A 9 28.071 28.194 23.191 1.00 0.00 C ATOM 143 CG PHE A 9 26.931 29.145 23.532 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.899 29.367 22.599 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.839 29.705 24.820 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.774 30.131 22.960 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.719 30.475 25.179 1.00 0.00 C ATOM 148 CZ PHE A 9 24.684 30.680 24.250 1.00 0.00 C ATOM 0 H PHE A 9 26.029 26.280 24.582 1.00 0.00 H new ATOM 0 HA PHE A 9 26.957 26.466 22.586 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.928 28.415 23.827 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.386 28.363 22.161 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.972 28.950 21.605 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.632 29.543 25.535 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.980 30.295 22.246 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.654 30.908 26.166 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.817 31.261 24.529 1.00 0.00 H new ATOM 158 N GLY A 10 28.780 24.573 23.766 1.00 0.00 N ATOM 159 CA GLY A 10 29.857 23.580 23.773 1.00 0.00 C ATOM 160 C GLY A 10 31.105 23.962 24.576 1.00 0.00 C ATOM 161 O GLY A 10 32.025 23.144 24.642 1.00 0.00 O ATOM 0 H GLY A 10 27.967 24.285 24.310 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.462 22.645 24.172 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.155 23.386 22.743 1.00 0.00 H new ATOM 165 N CYS A 11 31.167 25.150 25.199 1.00 0.00 N ATOM 166 CA CYS A 11 32.381 25.670 25.814 1.00 0.00 C ATOM 167 C CYS A 11 32.309 25.644 27.337 1.00 0.00 C ATOM 168 O CYS A 11 31.324 26.056 27.949 1.00 0.00 O ATOM 169 CB CYS A 11 32.771 27.026 25.241 1.00 0.00 C ATOM 170 SG CYS A 11 31.685 28.408 25.630 1.00 0.00 S ATOM 0 H CYS A 11 30.366 25.775 25.286 1.00 0.00 H new ATOM 0 HA CYS A 11 33.196 24.996 25.552 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.773 27.270 25.595 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.830 26.934 24.157 1.00 0.00 H new ATOM 175 N PHE A 12 33.349 25.077 27.948 1.00 0.00 N ATOM 176 CA PHE A 12 33.351 24.798 29.382 1.00 0.00 C ATOM 177 C PHE A 12 34.778 24.559 29.920 1.00 0.00 C ATOM 178 O PHE A 12 35.727 24.473 29.138 1.00 0.00 O ATOM 179 CB PHE A 12 32.455 23.579 29.665 1.00 0.00 C ATOM 180 CG PHE A 12 33.090 22.256 29.292 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.537 21.399 30.312 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.302 21.910 27.941 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.203 20.210 29.988 1.00 0.00 C ATOM 184 CE2 PHE A 12 33.980 20.723 27.622 1.00 0.00 C ATOM 185 CZ PHE A 12 34.434 19.875 28.645 1.00 0.00 C ATOM 0 H PHE A 12 34.205 24.801 27.468 1.00 0.00 H new ATOM 0 HA PHE A 12 32.957 25.672 29.901 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.202 23.564 30.725 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.520 23.691 29.115 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.367 21.657 31.347 1.00 0.00 H new ATOM 0 HD2 PHE A 12 32.944 22.557 27.154 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.539 19.550 30.774 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.153 20.462 26.588 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.961 18.965 28.398 1.00 0.00 H new ATOM 195 N ALA A 13 34.925 24.424 31.246 1.00 0.00 N ATOM 196 CA ALA A 13 36.206 24.364 31.971 1.00 0.00 C ATOM 197 C ALA A 13 37.122 25.588 31.729 1.00 0.00 C ATOM 198 O ALA A 13 38.354 25.504 31.806 1.00 0.00 O ATOM 199 CB ALA A 13 36.881 23.006 31.739 1.00 0.00 C ATOM 0 H ALA A 13 34.122 24.350 31.870 1.00 0.00 H new ATOM 0 HA ALA A 13 35.990 24.436 33.037 1.00 0.00 H new ATOM 0 HB1 ALA A 13 37.827 22.973 32.280 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.229 22.210 32.099 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.067 22.869 30.674 1.00 0.00 H new ATOM 205 N ASN A 14 36.502 26.732 31.421 1.00 0.00 N ATOM 206 CA ASN A 14 37.137 27.978 31.000 1.00 0.00 C ATOM 207 C ASN A 14 38.036 27.811 29.755 1.00 0.00 C ATOM 208 O ASN A 14 39.212 28.182 29.758 1.00 0.00 O ATOM 209 CB ASN A 14 37.772 28.654 32.232 1.00 0.00 C ATOM 210 CG ASN A 14 37.623 30.146 32.215 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.190 30.680 33.326 1.00 0.00 O flip ATOM 212 ND2 ASN A 14 37.841 30.828 31.223 1.00 0.00 N flip ATOM 0 H ASN A 14 35.486 26.814 31.462 1.00 0.00 H new ATOM 0 HA ASN A 14 36.390 28.677 30.624 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.311 28.257 33.137 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.831 28.399 32.276 1.00 0.00 H new ATOM 0 HD21 ASN A 14 38.179 30.389 30.366 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.685 31.836 31.252 1.00 0.00 H new ATOM 219 N VAL A 15 37.479 27.192 28.705 1.00 0.00 N ATOM 220 CA VAL A 15 38.134 26.902 27.419 1.00 0.00 C ATOM 221 C VAL A 15 37.297 27.503 26.278 1.00 0.00 C ATOM 222 O VAL A 15 36.093 27.715 26.412 1.00 0.00 O ATOM 223 CB VAL A 15 38.342 25.378 27.237 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.246 25.039 26.053 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.014 24.722 28.453 1.00 0.00 C ATOM 0 H VAL A 15 36.514 26.864 28.729 1.00 0.00 H new ATOM 0 HA VAL A 15 39.123 27.360 27.403 1.00 0.00 H new ATOM 0 HB VAL A 15 37.331 24.999 27.086 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.354 23.957 25.976 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.803 25.426 25.135 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.226 25.492 26.202 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.135 23.654 28.270 1.00 0.00 H new ATOM 0 HG22 VAL A 15 39.992 25.175 28.617 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.393 24.871 29.336 1.00 0.00 H new ATOM 235 N ASP A 16 37.917 27.746 25.125 1.00 0.00 N ATOM 236 CA ASP A 16 37.315 28.329 23.918 1.00 0.00 C ATOM 237 C ASP A 16 37.193 27.226 22.884 1.00 0.00 C ATOM 238 O ASP A 16 37.826 27.180 21.833 1.00 0.00 O ATOM 239 CB ASP A 16 38.138 29.558 23.504 1.00 0.00 C ATOM 240 CG ASP A 16 37.742 30.246 22.197 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.561 30.636 22.034 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.645 30.557 21.381 1.00 0.00 O1- ATOM 0 H ASP A 16 38.906 27.532 24.996 1.00 0.00 H new ATOM 0 HA ASP A 16 36.304 28.707 24.070 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.077 30.293 24.307 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.183 29.257 23.426 1.00 0.00 H new ATOM 247 N VAL A 17 36.371 26.287 23.326 1.00 0.00 N ATOM 248 CA VAL A 17 36.125 24.968 22.772 1.00 0.00 C ATOM 249 C VAL A 17 35.400 25.066 21.412 1.00 0.00 C ATOM 250 O VAL A 17 34.781 26.083 21.098 1.00 0.00 O ATOM 251 CB VAL A 17 35.331 24.205 23.843 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.343 22.698 23.533 1.00 0.00 C ATOM 253 CG2 VAL A 17 35.791 24.280 25.287 1.00 0.00 C ATOM 0 H VAL A 17 35.807 26.446 24.161 1.00 0.00 H new ATOM 0 HA VAL A 17 37.047 24.431 22.548 1.00 0.00 H new ATOM 0 HB VAL A 17 34.367 24.710 23.781 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.778 22.165 24.297 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.889 22.524 22.558 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.371 22.337 23.524 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.124 23.687 25.913 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.805 23.889 25.367 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.775 25.318 25.621 1.00 0.00 H new ATOM 263 N LYS A 18 35.453 24.001 20.597 1.00 0.00 N ATOM 264 CA LYS A 18 35.052 23.959 19.168 1.00 0.00 C ATOM 265 C LYS A 18 33.595 24.325 18.827 1.00 0.00 C ATOM 266 O LYS A 18 33.280 24.509 17.646 1.00 0.00 O ATOM 267 CB LYS A 18 35.425 22.587 18.563 1.00 0.00 C ATOM 268 CG LYS A 18 36.881 22.125 18.780 1.00 0.00 C ATOM 269 CD LYS A 18 37.945 23.161 18.382 1.00 0.00 C ATOM 270 CE LYS A 18 37.889 23.527 16.895 1.00 0.00 C ATOM 271 NZ LYS A 18 38.713 24.721 16.607 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.792 23.097 20.926 1.00 0.00 H new ATOM 0 HA LYS A 18 35.619 24.771 18.712 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.759 21.834 18.984 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.231 22.620 17.491 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.015 21.871 19.831 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.048 21.213 18.208 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.809 24.063 18.979 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.934 22.769 18.618 1.00 0.00 H new ATOM 0 HE2 LYS A 18 38.241 22.686 16.297 1.00 0.00 H new ATOM 0 HE3 LYS A 18 36.856 23.716 16.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 38.656 24.946 15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.361 25.528 17.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 39.702 24.530 16.864 1.00 0.00 H new ATOM 285 N GLY A 19 32.709 24.448 19.810 1.00 0.00 N ATOM 286 CA GLY A 19 31.364 25.017 19.661 1.00 0.00 C ATOM 287 C GLY A 19 31.336 26.558 19.580 1.00 0.00 C ATOM 288 O GLY A 19 30.310 27.119 19.191 1.00 0.00 O ATOM 0 H GLY A 19 32.908 24.147 20.764 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.906 24.608 18.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.751 24.697 20.503 1.00 0.00 H new ATOM 292 N ASP A 20 32.449 27.222 19.916 1.00 0.00 N ATOM 293 CA ASP A 20 32.732 28.665 19.831 1.00 0.00 C ATOM 294 C ASP A 20 31.586 29.594 20.256 1.00 0.00 C ATOM 295 O ASP A 20 30.725 29.951 19.443 1.00 0.00 O ATOM 296 CB ASP A 20 33.240 29.052 18.434 1.00 0.00 C ATOM 297 CG ASP A 20 34.533 28.343 18.016 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.545 27.672 16.956 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.580 28.539 18.676 1.00 0.00 O1- ATOM 0 H ASP A 20 33.252 26.717 20.290 1.00 0.00 H new ATOM 0 HA ASP A 20 33.516 28.823 20.572 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.463 28.828 17.703 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.404 30.129 18.405 1.00 0.00 H new ATOM 304 N CYS A 21 31.606 30.071 21.506 1.00 0.00 N ATOM 305 CA CYS A 21 30.650 31.080 21.966 1.00 0.00 C ATOM 306 C CYS A 21 30.836 32.443 21.281 1.00 0.00 C ATOM 307 O CYS A 21 29.881 33.212 21.144 1.00 0.00 O ATOM 308 CB CYS A 21 30.772 31.263 23.475 1.00 0.00 C ATOM 309 SG CYS A 21 29.397 32.203 24.155 1.00 0.00 S ATOM 0 H CYS A 21 32.275 29.773 22.216 1.00 0.00 H new ATOM 0 HA CYS A 21 29.659 30.711 21.700 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.816 30.286 23.956 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.708 31.773 23.704 1.00 0.00 H new ATOM 314 N LYS A 22 32.056 32.731 20.804 1.00 0.00 N ATOM 315 CA LYS A 22 32.385 33.872 19.943 1.00 0.00 C ATOM 316 C LYS A 22 31.301 34.088 18.878 1.00 0.00 C ATOM 317 O LYS A 22 30.799 35.199 18.760 1.00 0.00 O ATOM 318 CB LYS A 22 33.755 33.600 19.284 1.00 0.00 C ATOM 319 CG LYS A 22 34.272 34.752 18.403 1.00 0.00 C ATOM 320 CD LYS A 22 34.900 35.903 19.196 1.00 0.00 C ATOM 321 CE LYS A 22 36.299 35.526 19.710 1.00 0.00 C ATOM 322 NZ LYS A 22 37.022 36.695 20.266 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.869 32.153 21.016 1.00 0.00 H new ATOM 0 HA LYS A 22 32.434 34.782 20.540 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.488 33.398 20.065 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.681 32.698 18.676 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.010 34.359 17.704 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.446 35.141 17.808 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.968 36.789 18.564 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.258 36.161 20.038 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.208 34.758 20.478 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.880 35.095 18.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.631 36.386 21.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.607 37.127 19.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.335 37.393 20.616 1.00 0.00 H new ATOM 336 N ARG A 23 30.876 33.019 18.188 1.00 0.00 N ATOM 337 CA ARG A 23 29.866 33.064 17.113 1.00 0.00 C ATOM 338 C ARG A 23 28.506 33.565 17.598 1.00 0.00 C ATOM 339 O ARG A 23 27.931 34.452 16.967 1.00 0.00 O ATOM 340 CB ARG A 23 29.726 31.678 16.457 1.00 0.00 C ATOM 341 CG ARG A 23 31.041 31.129 15.879 1.00 0.00 C ATOM 342 CD ARG A 23 30.856 29.767 15.203 1.00 0.00 C ATOM 343 NE ARG A 23 30.318 28.747 16.127 1.00 0.00 N ATOM 344 CZ ARG A 23 29.483 27.777 15.808 1.00 0.00 C ATOM 345 NH1 ARG A 23 29.128 27.504 14.591 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 28.968 27.027 16.729 1.00 0.00 N ATOM 0 H ARG A 23 31.230 32.079 18.363 1.00 0.00 H new ATOM 0 HA ARG A 23 30.219 33.783 16.374 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.343 30.974 17.196 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.986 31.737 15.659 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.442 31.839 15.156 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.777 31.038 16.678 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.182 29.875 14.353 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.814 29.427 14.809 1.00 0.00 H new ATOM 0 HE ARG A 23 30.620 28.798 17.100 1.00 0.00 H new ATOM 0 HH11 ARG A 23 29.499 28.053 13.816 1.00 0.00 H new ATOM 0 HH12 ARG A 23 28.478 26.740 14.409 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.207 27.185 17.708 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.323 26.279 16.476 1.00 0.00 H new ATOM 360 N HIS A 24 28.027 33.062 18.738 1.00 0.00 N ATOM 361 CA HIS A 24 26.778 33.495 19.379 1.00 0.00 C ATOM 362 C HIS A 24 26.813 34.987 19.732 1.00 0.00 C ATOM 363 O HIS A 24 25.897 35.730 19.368 1.00 0.00 O ATOM 364 CB HIS A 24 26.527 32.611 20.617 1.00 0.00 C ATOM 365 CG HIS A 24 25.609 33.208 21.656 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.251 33.489 21.488 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.968 33.504 22.938 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.820 33.930 22.684 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.827 33.940 23.570 1.00 0.00 N ATOM 0 H HIS A 24 28.506 32.325 19.255 1.00 0.00 H new ATOM 0 HA HIS A 24 25.949 33.373 18.682 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.107 31.661 20.286 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.486 32.389 21.086 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.953 33.414 23.371 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.806 34.233 22.900 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.758 34.223 24.547 1.00 0.00 H new ATOM 377 N CYS A 25 27.895 35.458 20.357 1.00 0.00 N ATOM 378 CA CYS A 25 28.036 36.875 20.687 1.00 0.00 C ATOM 379 C CYS A 25 28.288 37.758 19.447 1.00 0.00 C ATOM 380 O CYS A 25 27.820 38.895 19.418 1.00 0.00 O ATOM 381 CB CYS A 25 29.100 37.034 21.771 1.00 0.00 C ATOM 382 SG CYS A 25 28.551 36.520 23.423 1.00 0.00 S ATOM 0 H CYS A 25 28.684 34.879 20.644 1.00 0.00 H new ATOM 0 HA CYS A 25 27.088 37.239 21.084 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.978 36.451 21.493 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.411 38.078 21.811 1.00 0.00 H new ATOM 387 N LYS A 26 28.881 37.242 18.358 1.00 0.00 N ATOM 388 CA LYS A 26 29.050 37.991 17.098 1.00 0.00 C ATOM 389 C LYS A 26 27.691 38.352 16.474 1.00 0.00 C ATOM 390 O LYS A 26 27.570 39.411 15.857 1.00 0.00 O ATOM 391 CB LYS A 26 29.948 37.179 16.134 1.00 0.00 C ATOM 392 CG LYS A 26 30.888 37.978 15.208 1.00 0.00 C ATOM 393 CD LYS A 26 30.233 38.995 14.262 1.00 0.00 C ATOM 394 CE LYS A 26 30.198 40.399 14.884 1.00 0.00 C ATOM 395 NZ LYS A 26 29.462 41.365 14.037 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.257 36.295 18.324 1.00 0.00 H new ATOM 0 HA LYS A 26 29.546 38.939 17.305 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.558 36.500 16.731 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.302 36.562 15.509 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.607 38.509 15.832 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.453 37.268 14.604 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.783 39.026 13.322 1.00 0.00 H new ATOM 0 HD3 LYS A 26 29.218 38.674 14.027 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.729 40.348 15.867 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.218 40.754 15.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.168 42.179 14.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.079 41.692 13.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.621 40.904 13.635 1.00 0.00 H new ATOM 409 N ALA A 27 26.630 37.576 16.718 1.00 0.00 N ATOM 410 CA ALA A 27 25.280 37.920 16.254 1.00 0.00 C ATOM 411 C ALA A 27 24.716 39.146 17.005 1.00 0.00 C ATOM 412 O ALA A 27 24.073 40.013 16.415 1.00 0.00 O ATOM 413 CB ALA A 27 24.394 36.685 16.416 1.00 0.00 C ATOM 0 H ALA A 27 26.680 36.700 17.238 1.00 0.00 H new ATOM 0 HA ALA A 27 25.309 38.207 15.203 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.384 36.915 16.078 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.799 35.866 15.821 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.367 36.392 17.465 1.00 0.00 H new ATOM 419 N GLU A 28 25.077 39.287 18.282 1.00 0.00 N ATOM 420 CA GLU A 28 24.839 40.466 19.125 1.00 0.00 C ATOM 421 C GLU A 28 25.826 41.616 18.849 1.00 0.00 C ATOM 422 O GLU A 28 25.760 42.656 19.500 1.00 0.00 O ATOM 423 CB GLU A 28 24.916 40.035 20.600 1.00 0.00 C ATOM 424 CG GLU A 28 23.779 39.105 21.019 1.00 0.00 C ATOM 425 CD GLU A 28 22.440 39.833 21.220 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.380 39.204 20.977 1.00 0.00 O ATOM 427 OE2 GLU A 28 22.425 41.032 21.595 1.00 0.00 O1- ATOM 0 H GLU A 28 25.568 38.547 18.783 1.00 0.00 H new ATOM 0 HA GLU A 28 23.850 40.856 18.887 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.868 39.535 20.776 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.901 40.923 21.232 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.654 38.331 20.261 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.054 38.602 21.946 1.00 0.00 H new ATOM 434 N ASP A 29 26.734 41.454 17.878 1.00 0.00 N ATOM 435 CA ASP A 29 27.832 42.378 17.561 1.00 0.00 C ATOM 436 C ASP A 29 28.875 42.518 18.702 1.00 0.00 C ATOM 437 O ASP A 29 29.513 43.561 18.864 1.00 0.00 O ATOM 438 CB ASP A 29 27.245 43.697 17.013 1.00 0.00 C ATOM 439 CG ASP A 29 28.154 44.431 16.032 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.725 43.771 15.131 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.201 45.685 16.081 1.00 0.00 O1- ATOM 0 H ASP A 29 26.723 40.639 17.264 1.00 0.00 H new ATOM 0 HA ASP A 29 28.442 41.955 16.763 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.297 43.482 16.520 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.025 44.359 17.851 1.00 0.00 H new ATOM 446 N LYS A 30 29.051 41.450 19.498 1.00 0.00 N ATOM 447 CA LYS A 30 29.906 41.376 20.701 1.00 0.00 C ATOM 448 C LYS A 30 30.985 40.277 20.646 1.00 0.00 C ATOM 449 O LYS A 30 30.904 39.332 19.867 1.00 0.00 O ATOM 450 CB LYS A 30 29.041 41.067 21.943 1.00 0.00 C ATOM 451 CG LYS A 30 27.889 42.020 22.245 1.00 0.00 C ATOM 452 CD LYS A 30 28.382 43.438 22.543 1.00 0.00 C ATOM 453 CE LYS A 30 27.192 44.385 22.668 1.00 0.00 C ATOM 454 NZ LYS A 30 26.543 44.612 21.358 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.577 40.566 19.312 1.00 0.00 H new ATOM 0 HA LYS A 30 30.399 42.347 20.752 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.629 40.065 21.827 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.696 41.043 22.814 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.206 42.044 21.396 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.323 41.646 23.098 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.962 43.445 23.466 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.046 43.777 21.747 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.467 43.970 23.368 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.525 45.337 23.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.804 45.337 21.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.253 44.934 20.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.115 43.725 21.024 1.00 0.00 H new ATOM 468 N GLU A 31 31.962 40.373 21.545 1.00 0.00 N ATOM 469 CA GLU A 31 32.905 39.287 21.886 1.00 0.00 C ATOM 470 C GLU A 31 32.180 38.249 22.778 1.00 0.00 C ATOM 471 O GLU A 31 31.221 38.620 23.453 1.00 0.00 O ATOM 472 CB GLU A 31 34.094 39.864 22.672 1.00 0.00 C ATOM 473 CG GLU A 31 35.019 40.809 21.880 1.00 0.00 C ATOM 474 CD GLU A 31 36.053 40.061 21.023 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.224 40.392 19.828 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.735 39.153 21.557 1.00 0.00 O1- ATOM 0 H GLU A 31 32.132 41.227 22.076 1.00 0.00 H new ATOM 0 HA GLU A 31 33.261 38.816 20.970 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.708 40.403 23.537 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.691 39.036 23.053 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.413 41.445 21.235 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.540 41.466 22.576 1.00 0.00 H new ATOM 483 N GLY A 32 32.622 36.985 22.854 1.00 0.00 N ATOM 484 CA GLY A 32 31.980 35.924 23.661 1.00 0.00 C ATOM 485 C GLY A 32 32.957 35.115 24.523 1.00 0.00 C ATOM 486 O GLY A 32 33.786 34.386 23.973 1.00 0.00 O ATOM 0 H GLY A 32 33.448 36.661 22.351 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.231 36.379 24.309 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.452 35.243 22.993 1.00 0.00 H new ATOM 490 N ILE A 33 32.857 35.228 25.855 1.00 0.00 N ATOM 491 CA ILE A 33 33.743 34.567 26.833 1.00 0.00 C ATOM 492 C ILE A 33 33.082 33.431 27.630 1.00 0.00 C ATOM 493 O ILE A 33 32.116 33.606 28.373 1.00 0.00 O ATOM 494 CB ILE A 33 34.512 35.560 27.740 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.708 36.721 28.362 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.667 36.163 26.919 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.865 36.335 29.585 1.00 0.00 C ATOM 0 H ILE A 33 32.137 35.798 26.298 1.00 0.00 H new ATOM 0 HA ILE A 33 34.493 34.076 26.213 1.00 0.00 H new ATOM 0 HB ILE A 33 34.831 34.961 28.593 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.401 37.511 28.650 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.049 37.137 27.600 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.224 36.867 27.537 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.332 35.366 26.587 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.263 36.684 26.051 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.336 37.213 29.954 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.143 35.569 29.302 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.517 35.948 30.369 1.00 0.00 H new ATOM 509 N CYS A 34 33.654 32.235 27.503 1.00 0.00 N ATOM 510 CA CYS A 34 33.248 31.024 28.208 1.00 0.00 C ATOM 511 C CYS A 34 33.818 30.935 29.636 1.00 0.00 C ATOM 512 O CYS A 34 34.691 30.113 29.922 1.00 0.00 O ATOM 513 CB CYS A 34 33.659 29.829 27.351 1.00 0.00 C ATOM 514 SG CYS A 34 33.039 29.909 25.652 1.00 0.00 S ATOM 0 H CYS A 34 34.446 32.079 26.880 1.00 0.00 H new ATOM 0 HA CYS A 34 32.167 31.036 28.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.747 29.765 27.329 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.295 28.914 27.819 1.00 0.00 H new ATOM 519 N HIS A 35 33.357 31.802 30.541 1.00 0.00 N ATOM 520 CA HIS A 35 33.815 31.805 31.935 1.00 0.00 C ATOM 521 C HIS A 35 33.300 30.586 32.730 1.00 0.00 C ATOM 522 O HIS A 35 32.117 30.458 33.059 1.00 0.00 O ATOM 523 CB HIS A 35 33.553 33.162 32.610 1.00 0.00 C ATOM 524 CG HIS A 35 32.116 33.484 32.924 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.595 33.596 34.217 1.00 0.00 N ATOM 526 CD2 HIS A 35 31.141 33.777 32.015 1.00 0.00 C ATOM 527 CE1 HIS A 35 30.297 33.900 34.051 1.00 0.00 C ATOM 528 NE2 HIS A 35 29.996 34.015 32.750 1.00 0.00 N ATOM 0 H HIS A 35 32.661 32.517 30.332 1.00 0.00 H new ATOM 0 HA HIS A 35 34.898 31.685 31.930 1.00 0.00 H new ATOM 0 HB2 HIS A 35 34.123 33.198 33.539 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.946 33.947 31.964 1.00 0.00 H new ATOM 0 HD2 HIS A 35 31.244 33.815 30.941 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.591 34.034 34.857 1.00 0.00 H new ATOM 0 HE2 HIS A 35 29.078 34.240 32.368 1.00 0.00 H new ATOM 536 N GLY A 36 34.215 29.669 33.058 1.00 0.00 N ATOM 537 CA GLY A 36 33.921 28.428 33.780 1.00 0.00 C ATOM 538 C GLY A 36 33.135 27.429 32.929 1.00 0.00 C ATOM 539 O GLY A 36 33.646 26.933 31.925 1.00 0.00 O ATOM 0 H GLY A 36 35.202 29.771 32.824 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.855 27.969 34.103 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.352 28.661 34.680 1.00 0.00 H new ATOM 543 N THR A 37 31.907 27.102 33.342 1.00 0.00 N ATOM 544 CA THR A 37 30.967 26.208 32.631 1.00 0.00 C ATOM 545 C THR A 37 29.809 26.954 31.953 1.00 0.00 C ATOM 546 O THR A 37 28.868 26.315 31.474 1.00 0.00 O ATOM 547 CB THR A 37 30.438 25.107 33.563 1.00 0.00 C ATOM 548 OG1 THR A 37 29.960 25.681 34.760 1.00 0.00 O ATOM 549 CG2 THR A 37 31.530 24.099 33.930 1.00 0.00 C ATOM 0 H THR A 37 31.518 27.463 34.213 1.00 0.00 H new ATOM 0 HA THR A 37 31.542 25.744 31.830 1.00 0.00 H new ATOM 0 HB THR A 37 29.640 24.591 33.029 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.622 24.975 35.350 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.115 23.337 34.590 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.909 23.627 33.024 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.345 24.614 34.438 1.00 0.00 H new ATOM 557 N LYS A 38 29.876 28.292 31.903 1.00 0.00 N ATOM 558 CA LYS A 38 28.904 29.208 31.282 1.00 0.00 C ATOM 559 C LYS A 38 29.585 30.065 30.208 1.00 0.00 C ATOM 560 O LYS A 38 30.812 30.116 30.141 1.00 0.00 O ATOM 561 CB LYS A 38 28.324 30.158 32.352 1.00 0.00 C ATOM 562 CG LYS A 38 27.768 29.524 33.633 1.00 0.00 C ATOM 563 CD LYS A 38 26.638 28.517 33.389 1.00 0.00 C ATOM 564 CE LYS A 38 25.924 28.230 34.713 1.00 0.00 C ATOM 565 NZ LYS A 38 24.955 27.122 34.578 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.658 28.796 32.320 1.00 0.00 H new ATOM 0 HA LYS A 38 28.113 28.608 30.832 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.106 30.862 32.637 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.526 30.738 31.890 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.580 29.023 34.161 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.402 30.314 34.288 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.932 28.914 32.660 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.041 27.594 32.972 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.660 27.980 35.477 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.406 29.128 35.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 24.490 26.954 35.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.239 27.372 33.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.453 26.259 34.280 1.00 0.00 H new ATOM 579 N CYS A 39 28.797 30.781 29.408 1.00 0.00 N ATOM 580 CA CYS A 39 29.289 31.846 28.531 1.00 0.00 C ATOM 581 C CYS A 39 28.485 33.150 28.689 1.00 0.00 C ATOM 582 O CYS A 39 27.274 33.130 28.930 1.00 0.00 O ATOM 583 CB CYS A 39 29.311 31.396 27.072 1.00 0.00 C ATOM 584 SG CYS A 39 30.061 32.649 26.000 1.00 0.00 S ATOM 0 H CYS A 39 27.789 30.638 29.349 1.00 0.00 H new ATOM 0 HA CYS A 39 30.313 32.058 28.839 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.868 30.463 26.987 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.294 31.192 26.738 1.00 0.00 H new ATOM 589 N LYS A 40 29.176 34.284 28.537 1.00 0.00 N ATOM 590 CA LYS A 40 28.693 35.665 28.625 1.00 0.00 C ATOM 591 C LYS A 40 29.410 36.509 27.561 1.00 0.00 C ATOM 592 O LYS A 40 30.542 36.195 27.194 1.00 0.00 O ATOM 593 CB LYS A 40 28.936 36.096 30.077 1.00 0.00 C ATOM 594 CG LYS A 40 29.285 37.555 30.313 1.00 0.00 C ATOM 595 CD LYS A 40 29.381 37.807 31.819 1.00 0.00 C ATOM 596 CE LYS A 40 29.879 39.231 31.974 1.00 0.00 C ATOM 597 NZ LYS A 40 30.015 39.612 33.397 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.175 34.256 28.331 1.00 0.00 H new ATOM 0 HA LYS A 40 27.632 35.789 28.410 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.041 35.864 30.654 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.743 35.485 30.481 1.00 0.00 H new ATOM 0 HG2 LYS A 40 30.231 37.799 29.829 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.526 38.200 29.871 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.411 37.679 32.299 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.065 37.101 32.290 1.00 0.00 H new ATOM 0 HE2 LYS A 40 30.843 39.336 31.476 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.188 39.914 31.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 30.358 40.592 33.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.090 39.536 33.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.693 38.976 33.863 1.00 0.00 H new ATOM 611 N CYS A 41 28.792 37.573 27.052 1.00 0.00 N ATOM 612 CA CYS A 41 29.477 38.433 26.080 1.00 0.00 C ATOM 613 C CYS A 41 30.483 39.389 26.743 1.00 0.00 C ATOM 614 O CYS A 41 30.375 39.729 27.926 1.00 0.00 O ATOM 615 CB CYS A 41 28.510 39.145 25.128 1.00 0.00 C ATOM 616 SG CYS A 41 27.405 38.056 24.161 1.00 0.00 S ATOM 0 H CYS A 41 27.841 37.859 27.287 1.00 0.00 H new ATOM 0 HA CYS A 41 30.068 37.767 25.451 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.895 39.831 25.710 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.093 39.750 24.433 1.00 0.00 H new ATOM 621 N GLY A 42 31.473 39.826 25.966 1.00 0.00 N ATOM 622 CA GLY A 42 32.537 40.737 26.384 1.00 0.00 C ATOM 623 C GLY A 42 32.158 42.188 26.116 1.00 0.00 C ATOM 624 O GLY A 42 31.416 42.804 26.882 1.00 0.00 O ATOM 0 H GLY A 42 31.559 39.544 24.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.739 40.602 27.447 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.457 40.495 25.852 1.00 0.00 H new ATOM 628 N VAL A 43 32.662 42.719 25.003 1.00 0.00 N ATOM 629 CA VAL A 43 32.498 44.101 24.550 1.00 0.00 C ATOM 630 C VAL A 43 32.074 44.139 23.075 1.00 0.00 C ATOM 631 O VAL A 43 32.205 43.123 22.384 1.00 0.00 O ATOM 632 CB VAL A 43 33.810 44.896 24.759 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.210 44.936 26.237 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.986 44.340 23.943 1.00 0.00 C ATOM 0 H VAL A 43 33.227 42.167 24.357 1.00 0.00 H new ATOM 0 HA VAL A 43 31.712 44.568 25.144 1.00 0.00 H new ATOM 0 HB VAL A 43 33.597 45.904 24.405 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.135 45.502 26.348 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.420 45.415 26.815 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.360 43.920 26.601 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.876 44.940 24.133 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.175 43.307 24.235 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.742 44.378 22.881 1.00 0.00 H new ATOM 644 N PRO A 44 31.555 45.272 22.573 1.00 0.00 N ATOM 645 CA PRO A 44 31.346 45.517 21.148 1.00 0.00 C ATOM 646 C PRO A 44 32.589 45.211 20.300 1.00 0.00 C ATOM 647 O PRO A 44 33.690 45.661 20.629 1.00 0.00 O ATOM 648 CB PRO A 44 30.969 47.003 21.055 1.00 0.00 C ATOM 649 CG PRO A 44 30.285 47.275 22.392 1.00 0.00 C ATOM 650 CD PRO A 44 31.073 46.395 23.358 1.00 0.00 C ATOM 0 HA PRO A 44 30.572 44.860 20.751 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.848 47.633 20.917 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.302 47.197 20.215 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.339 48.328 22.668 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.229 47.006 22.369 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.903 46.947 23.800 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.442 46.055 24.179 1.00 0.00 H new ATOM 658 N ILE A 45 32.403 44.503 19.181 1.00 0.00 N ATOM 659 CA ILE A 45 33.477 44.207 18.204 1.00 0.00 C ATOM 660 C ILE A 45 33.955 45.455 17.449 1.00 0.00 C ATOM 661 O ILE A 45 35.001 45.453 16.797 1.00 0.00 O ATOM 662 CB ILE A 45 33.033 43.118 17.208 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.863 43.587 16.310 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.670 41.826 17.957 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.326 44.050 14.925 1.00 0.00 C ATOM 0 H ILE A 45 31.498 44.112 18.918 1.00 0.00 H new ATOM 0 HA ILE A 45 34.324 43.837 18.782 1.00 0.00 H new ATOM 0 HB ILE A 45 33.875 42.916 16.546 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.149 42.771 16.195 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.337 44.404 16.804 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.358 41.066 17.241 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.539 41.469 18.510 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.855 42.025 18.652 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.463 44.367 14.340 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.018 44.885 15.033 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.827 43.227 14.415 1.00 0.00 H new ATOM 677 N SER A 46 33.176 46.536 17.514 1.00 0.00 N ATOM 678 CA SER A 46 33.551 47.868 17.054 1.00 0.00 C ATOM 679 C SER A 46 34.478 48.526 18.077 1.00 0.00 C ATOM 680 O SER A 46 34.057 49.364 18.884 1.00 0.00 O ATOM 681 CB SER A 46 32.303 48.702 16.797 1.00 0.00 C ATOM 682 OG SER A 46 31.432 48.010 15.924 1.00 0.00 O ATOM 0 H SER A 46 32.234 46.504 17.903 1.00 0.00 H new ATOM 0 HA SER A 46 34.094 47.794 16.112 1.00 0.00 H new ATOM 0 HB2 SER A 46 31.796 48.913 17.739 1.00 0.00 H new ATOM 0 HB3 SER A 46 32.580 49.662 16.362 1.00 0.00 H new ATOM 0 HG SER A 46 30.631 48.551 15.764 1.00 0.00 H new ATOM 688 N TYR A 47 35.746 48.107 18.065 1.00 0.00 N ATOM 689 CA TYR A 47 36.783 48.596 18.985 1.00 0.00 C ATOM 690 C TYR A 47 37.156 50.076 18.751 1.00 0.00 C ATOM 691 O TYR A 47 37.680 50.725 19.661 1.00 0.00 O ATOM 692 CB TYR A 47 38.045 47.712 18.886 1.00 0.00 C ATOM 693 CG TYR A 47 37.823 46.212 18.709 1.00 0.00 C ATOM 694 CD1 TYR A 47 37.195 45.436 19.706 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.264 45.591 17.525 1.00 0.00 C ATOM 696 CE1 TYR A 47 36.980 44.054 19.505 1.00 0.00 C ATOM 697 CE2 TYR A 47 38.051 44.216 17.320 1.00 0.00 C ATOM 698 CZ TYR A 47 37.390 43.444 18.298 1.00 0.00 C ATOM 699 OH TYR A 47 37.161 42.124 18.051 1.00 0.00 O ATOM 0 H TYR A 47 36.089 47.408 17.407 1.00 0.00 H new ATOM 0 HA TYR A 47 36.362 48.532 19.988 1.00 0.00 H new ATOM 0 HB2 TYR A 47 38.644 48.068 18.048 1.00 0.00 H new ATOM 0 HB3 TYR A 47 38.637 47.864 19.788 1.00 0.00 H new ATOM 0 HD1 TYR A 47 36.877 45.901 20.628 1.00 0.00 H new ATOM 0 HD2 TYR A 47 38.769 46.174 16.769 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.503 43.464 20.273 1.00 0.00 H new ATOM 0 HE2 TYR A 47 38.395 43.749 16.409 1.00 0.00 H new ATOM 0 HH TYR A 47 36.921 41.672 18.887 1.00 0.00 H new ATOM 709 N LEU A 48 36.867 50.621 17.561 1.00 0.00 N ATOM 710 CA LEU A 48 37.265 51.958 17.087 1.00 0.00 C ATOM 711 C LEU A 48 36.081 52.897 16.844 1.00 0.00 C ATOM 712 O LEU A 48 35.129 52.519 16.119 1.00 0.00 O ATOM 713 CB LEU A 48 38.137 51.802 15.816 1.00 0.00 C ATOM 714 CG LEU A 48 39.408 50.942 15.951 1.00 0.00 C ATOM 715 CD1 LEU A 48 40.123 50.892 14.601 1.00 0.00 C ATOM 716 CD2 LEU A 48 40.377 51.524 16.976 1.00 0.00 C ATOM 717 OXT LEU A 48 36.171 54.057 17.308 1.00 0.00 O1- ATOM 0 H LEU A 48 36.320 50.115 16.864 1.00 0.00 H new ATOM 0 HA LEU A 48 37.844 52.433 17.879 1.00 0.00 H new ATOM 0 HB2 LEU A 48 37.517 51.372 15.029 1.00 0.00 H new ATOM 0 HB3 LEU A 48 38.433 52.796 15.482 1.00 0.00 H new ATOM 0 HG LEU A 48 39.104 49.948 16.279 1.00 0.00 H new ATOM 0 HD11 LEU A 48 41.024 50.285 14.689 1.00 0.00 H new ATOM 0 HD12 LEU A 48 39.461 50.453 13.855 1.00 0.00 H new ATOM 0 HD13 LEU A 48 40.395 51.902 14.296 1.00 0.00 H new ATOM 0 HD21 LEU A 48 41.261 50.889 17.043 1.00 0.00 H new ATOM 0 HD22 LEU A 48 40.673 52.527 16.668 1.00 0.00 H new ATOM 0 HD23 LEU A 48 39.891 51.572 17.950 1.00 0.00 H new TER 729 LEU A 48