USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 Set 1.1: A 8 ASN : amide:sc= -1.12 K(o=-1.1,f=-6.2!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 178:sc= -0.157 (180deg=-0.163) USER MOD Set 2.2: A 51 THR OG1 : rot -13:sc= -4.28! USER MOD Set 3.1: A 1 THR OG1 : rot 80:sc= -0.535 USER MOD Set 3.2: A 50 LYS NZ :NH3+ 136:sc= 0.195 (180deg=0) USER MOD Single : A 1 THR N :NH3+ -148:sc= 0.0694 (180deg=-0.873) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00466 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 39:sc= -0.421 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 37 ASN : amide:sc= -0.5 K(o=-0.5,f=-3.1!) USER MOD Single : A 44 THR OG1 : rot -23:sc= 1.15 USER MOD Single : A 45 TYR OH : rot 180:sc= -1.07 USER MOD Single : A 49 THR OG1 : rot -40:sc= 0.948 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.878 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 14.716 3.723 2.930 1.00 0.00 N ATOM 2 CA THR A 1 13.667 4.353 3.783 1.00 0.00 C ATOM 3 C THR A 1 12.478 3.403 3.947 1.00 0.00 C ATOM 4 O THR A 1 12.365 2.411 3.251 1.00 0.00 O ATOM 5 CB THR A 1 13.246 5.614 3.026 1.00 0.00 C ATOM 6 OG1 THR A 1 12.885 5.267 1.696 1.00 0.00 O ATOM 7 CG2 THR A 1 14.408 6.607 2.999 1.00 0.00 C ATOM 0 H1 THR A 1 15.655 4.051 3.235 1.00 0.00 H new ATOM 0 H2 THR A 1 14.664 2.688 3.023 1.00 0.00 H new ATOM 0 H3 THR A 1 14.562 3.990 1.937 1.00 0.00 H new ATOM 0 HA THR A 1 14.031 4.581 4.785 1.00 0.00 H new ATOM 0 HB THR A 1 12.393 6.071 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 1 11.975 4.904 1.688 1.00 0.00 H new ATOM 0 HG21 THR A 1 14.107 7.505 2.459 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.684 6.872 4.020 1.00 0.00 H new ATOM 0 HG23 THR A 1 15.263 6.153 2.499 1.00 0.00 H new ATOM 17 N THR A 2 11.592 3.702 4.863 1.00 0.00 N ATOM 18 CA THR A 2 10.404 2.823 5.080 1.00 0.00 C ATOM 19 C THR A 2 9.309 3.153 4.062 1.00 0.00 C ATOM 20 O THR A 2 8.945 4.300 3.882 1.00 0.00 O ATOM 21 CB THR A 2 9.930 3.139 6.500 1.00 0.00 C ATOM 22 OG1 THR A 2 11.050 3.175 7.373 1.00 0.00 O ATOM 23 CG2 THR A 2 8.952 2.060 6.965 1.00 0.00 C ATOM 0 H THR A 2 11.641 4.519 5.471 1.00 0.00 H new ATOM 0 HA THR A 2 10.644 1.767 4.957 1.00 0.00 H new ATOM 0 HB THR A 2 9.430 4.107 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.749 3.379 8.283 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.615 2.286 7.977 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.093 2.033 6.294 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.449 1.090 6.956 1.00 0.00 H new ATOM 31 N PHE A 3 8.785 2.155 3.398 1.00 0.00 N ATOM 32 CA PHE A 3 7.711 2.404 2.386 1.00 0.00 C ATOM 33 C PHE A 3 6.408 2.797 3.088 1.00 0.00 C ATOM 34 O PHE A 3 6.315 2.761 4.300 1.00 0.00 O ATOM 35 CB PHE A 3 7.549 1.077 1.635 1.00 0.00 C ATOM 36 CG PHE A 3 8.855 0.714 0.960 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.499 1.642 0.129 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.424 -0.551 1.166 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.708 1.307 -0.492 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.632 -0.885 0.544 1.00 0.00 C ATOM 41 CZ PHE A 3 11.274 0.044 -0.284 1.00 0.00 C ATOM 0 H PHE A 3 9.054 1.178 3.512 1.00 0.00 H new ATOM 0 HA PHE A 3 7.962 3.219 1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.254 0.289 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.755 1.162 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.062 2.616 -0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.930 -1.268 1.805 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.204 2.023 -1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.069 -1.860 0.703 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.207 -0.214 -0.763 1.00 0.00 H new ATOM 51 N LYS A 4 5.406 3.183 2.336 1.00 0.00 N ATOM 52 CA LYS A 4 4.111 3.590 2.962 1.00 0.00 C ATOM 53 C LYS A 4 2.935 3.273 2.034 1.00 0.00 C ATOM 54 O LYS A 4 3.082 3.217 0.830 1.00 0.00 O ATOM 55 CB LYS A 4 4.230 5.103 3.157 1.00 0.00 C ATOM 56 CG LYS A 4 3.275 5.558 4.262 1.00 0.00 C ATOM 57 CD LYS A 4 3.142 7.084 4.228 1.00 0.00 C ATOM 58 CE LYS A 4 1.810 7.471 3.581 1.00 0.00 C ATOM 59 NZ LYS A 4 1.994 8.880 3.134 1.00 0.00 N ATOM 0 H LYS A 4 5.430 3.233 1.318 1.00 0.00 H new ATOM 0 HA LYS A 4 3.928 3.059 3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.255 5.366 3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.996 5.619 2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.298 5.094 4.126 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.648 5.237 5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.196 7.486 5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.970 7.519 3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.575 6.818 2.741 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.987 7.386 4.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.133 9.206 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.177 9.485 3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.801 8.934 2.480 1.00 0.00 H new ATOM 73 N LEU A 5 1.767 3.085 2.594 1.00 0.00 N ATOM 74 CA LEU A 5 0.561 2.793 1.762 1.00 0.00 C ATOM 75 C LEU A 5 -0.696 3.246 2.509 1.00 0.00 C ATOM 76 O LEU A 5 -0.826 3.035 3.701 1.00 0.00 O ATOM 77 CB LEU A 5 0.547 1.273 1.560 1.00 0.00 C ATOM 78 CG LEU A 5 -0.098 0.931 0.202 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.793 -0.047 -0.574 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.472 0.292 0.430 1.00 0.00 C ATOM 0 H LEU A 5 1.596 3.122 3.599 1.00 0.00 H new ATOM 0 HA LEU A 5 0.585 3.316 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.564 0.883 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.008 0.795 2.367 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.211 1.849 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.328 -0.282 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.768 0.408 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.917 -0.963 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.925 0.051 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.356 -0.620 1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.113 0.990 0.969 1.00 0.00 H new ATOM 92 N ILE A 6 -1.614 3.872 1.821 1.00 0.00 N ATOM 93 CA ILE A 6 -2.862 4.349 2.488 1.00 0.00 C ATOM 94 C ILE A 6 -4.054 3.489 2.056 1.00 0.00 C ATOM 95 O ILE A 6 -4.182 3.121 0.903 1.00 0.00 O ATOM 96 CB ILE A 6 -3.018 5.798 2.013 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.825 6.626 2.522 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.334 6.395 2.536 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.829 6.681 4.053 1.00 0.00 C ATOM 0 H ILE A 6 -1.553 4.074 0.823 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.816 4.281 3.575 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.041 5.819 0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.892 6.186 2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.875 7.636 2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.430 7.424 2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.173 5.808 2.164 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.334 6.377 3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.979 7.270 4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.754 7.142 4.398 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.756 5.670 4.454 1.00 0.00 H new ATOM 111 N ILE A 7 -4.922 3.169 2.980 1.00 0.00 N ATOM 112 CA ILE A 7 -6.112 2.332 2.644 1.00 0.00 C ATOM 113 C ILE A 7 -7.287 3.230 2.244 1.00 0.00 C ATOM 114 O ILE A 7 -7.827 3.959 3.055 1.00 0.00 O ATOM 115 CB ILE A 7 -6.432 1.560 3.929 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.231 0.692 4.317 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.650 0.660 3.703 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.457 0.102 5.710 1.00 0.00 C ATOM 0 H ILE A 7 -4.857 3.453 3.958 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.925 1.660 1.806 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.647 2.270 4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.097 -0.108 3.589 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.319 1.289 4.307 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.873 0.113 4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.509 1.272 3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.436 -0.047 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.603 -0.516 5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.570 0.910 6.433 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.360 -0.509 5.704 1.00 0.00 H new ATOM 130 N ASN A 8 -7.686 3.178 0.998 1.00 0.00 N ATOM 131 CA ASN A 8 -8.827 4.021 0.535 1.00 0.00 C ATOM 132 C ASN A 8 -10.033 3.136 0.216 1.00 0.00 C ATOM 133 O ASN A 8 -10.603 3.208 -0.857 1.00 0.00 O ATOM 134 CB ASN A 8 -8.320 4.719 -0.727 1.00 0.00 C ATOM 135 CG ASN A 8 -7.447 5.913 -0.336 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.861 5.929 0.728 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.336 6.921 -1.158 1.00 0.00 N ATOM 0 H ASN A 8 -7.268 2.586 0.280 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.148 4.738 1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.747 4.020 -1.336 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.162 5.054 -1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.757 7.722 -0.907 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.828 6.907 -2.051 1.00 0.00 H new ATOM 144 N GLY A 9 -10.421 2.301 1.144 1.00 0.00 N ATOM 145 CA GLY A 9 -11.589 1.402 0.910 1.00 0.00 C ATOM 146 C GLY A 9 -12.885 2.185 1.116 1.00 0.00 C ATOM 147 O GLY A 9 -12.900 3.220 1.754 1.00 0.00 O ATOM 0 H GLY A 9 -9.977 2.203 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.553 0.998 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.551 0.554 1.594 1.00 0.00 H new ATOM 151 N LYS A 10 -13.974 1.697 0.576 1.00 0.00 N ATOM 152 CA LYS A 10 -15.282 2.406 0.728 1.00 0.00 C ATOM 153 C LYS A 10 -15.604 2.645 2.209 1.00 0.00 C ATOM 154 O LYS A 10 -16.331 3.558 2.554 1.00 0.00 O ATOM 155 CB LYS A 10 -16.321 1.475 0.100 1.00 0.00 C ATOM 156 CG LYS A 10 -16.122 1.436 -1.418 1.00 0.00 C ATOM 157 CD LYS A 10 -17.095 2.410 -2.088 1.00 0.00 C ATOM 158 CE LYS A 10 -16.482 2.931 -3.390 1.00 0.00 C ATOM 159 NZ LYS A 10 -17.637 3.115 -4.312 1.00 0.00 N ATOM 0 H LYS A 10 -14.013 0.834 0.034 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.267 3.385 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.224 0.472 0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.327 1.823 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.095 1.703 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -16.288 0.425 -1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -18.042 1.911 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.312 3.242 -1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.952 3.870 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.760 2.223 -3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.297 3.471 -5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.118 2.204 -4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.304 3.799 -3.901 1.00 0.00 H new ATOM 173 N THR A 11 -15.067 1.830 3.083 1.00 0.00 N ATOM 174 CA THR A 11 -15.338 2.003 4.542 1.00 0.00 C ATOM 175 C THR A 11 -14.047 1.830 5.349 1.00 0.00 C ATOM 176 O THR A 11 -13.776 2.581 6.268 1.00 0.00 O ATOM 177 CB THR A 11 -16.340 0.901 4.892 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.469 1.002 4.036 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.784 1.057 6.347 1.00 0.00 C ATOM 0 H THR A 11 -14.452 1.051 2.848 1.00 0.00 H new ATOM 0 HA THR A 11 -15.724 2.996 4.773 1.00 0.00 H new ATOM 0 HB THR A 11 -15.870 -0.074 4.761 1.00 0.00 H new ATOM 0 HG1 THR A 11 -18.112 0.296 4.257 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.498 0.272 6.596 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.916 0.980 7.002 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.255 2.031 6.481 1.00 0.00 H new ATOM 187 N LEU A 12 -13.251 0.844 5.014 1.00 0.00 N ATOM 188 CA LEU A 12 -11.977 0.615 5.762 1.00 0.00 C ATOM 189 C LEU A 12 -10.891 1.575 5.268 1.00 0.00 C ATOM 190 O LEU A 12 -10.791 1.859 4.089 1.00 0.00 O ATOM 191 CB LEU A 12 -11.591 -0.833 5.456 1.00 0.00 C ATOM 192 CG LEU A 12 -12.628 -1.777 6.065 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.607 -3.111 5.317 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.294 -2.016 7.539 1.00 0.00 C ATOM 0 H LEU A 12 -13.429 0.188 4.254 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.091 0.789 6.832 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.534 -0.985 4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.603 -1.051 5.862 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.619 -1.330 5.982 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.346 -3.784 5.752 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.843 -2.943 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.617 -3.559 5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -13.032 -2.689 7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.303 -2.463 7.620 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.308 -1.066 8.074 1.00 0.00 H new ATOM 206 N LYS A 13 -10.077 2.073 6.165 1.00 0.00 N ATOM 207 CA LYS A 13 -8.991 3.015 5.761 1.00 0.00 C ATOM 208 C LYS A 13 -7.852 2.980 6.784 1.00 0.00 C ATOM 209 O LYS A 13 -7.888 2.224 7.737 1.00 0.00 O ATOM 210 CB LYS A 13 -9.649 4.395 5.739 1.00 0.00 C ATOM 211 CG LYS A 13 -10.452 4.559 4.447 1.00 0.00 C ATOM 212 CD LYS A 13 -10.483 6.035 4.048 1.00 0.00 C ATOM 213 CE LYS A 13 -11.155 6.181 2.681 1.00 0.00 C ATOM 214 NZ LYS A 13 -10.618 7.453 2.123 1.00 0.00 N ATOM 0 H LYS A 13 -10.119 1.866 7.163 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.558 2.755 4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.303 4.511 6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.889 5.173 5.808 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.004 3.966 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.467 4.188 4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.026 6.613 4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.469 6.434 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.921 5.336 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.240 6.219 2.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.033 7.623 1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.862 8.241 2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.584 7.385 2.037 1.00 0.00 H new ATOM 228 N GLY A 14 -6.844 3.794 6.592 1.00 0.00 N ATOM 229 CA GLY A 14 -5.700 3.817 7.549 1.00 0.00 C ATOM 230 C GLY A 14 -4.381 3.789 6.774 1.00 0.00 C ATOM 231 O GLY A 14 -4.339 3.417 5.617 1.00 0.00 O ATOM 0 H GLY A 14 -6.766 4.445 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.750 4.712 8.169 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.757 2.960 8.220 1.00 0.00 H new ATOM 235 N GLU A 15 -3.306 4.182 7.408 1.00 0.00 N ATOM 236 CA GLU A 15 -1.980 4.185 6.720 1.00 0.00 C ATOM 237 C GLU A 15 -1.156 2.971 7.162 1.00 0.00 C ATOM 238 O GLU A 15 -1.391 2.402 8.212 1.00 0.00 O ATOM 239 CB GLU A 15 -1.310 5.490 7.168 1.00 0.00 C ATOM 240 CG GLU A 15 0.090 5.599 6.555 1.00 0.00 C ATOM 241 CD GLU A 15 0.662 6.990 6.835 1.00 0.00 C ATOM 242 OE1 GLU A 15 0.129 7.947 6.299 1.00 0.00 O ATOM 243 OE2 GLU A 15 1.623 7.074 7.582 1.00 0.00 O ATOM 0 H GLU A 15 -3.290 4.502 8.376 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.071 4.126 5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.917 6.343 6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.243 5.519 8.256 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.743 4.834 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.043 5.423 5.480 1.00 0.00 H new ATOM 250 N THR A 16 -0.192 2.576 6.368 1.00 0.00 N ATOM 251 CA THR A 16 0.653 1.399 6.740 1.00 0.00 C ATOM 252 C THR A 16 2.024 1.487 6.064 1.00 0.00 C ATOM 253 O THR A 16 2.159 2.026 4.981 1.00 0.00 O ATOM 254 CB THR A 16 -0.118 0.171 6.244 1.00 0.00 C ATOM 255 OG1 THR A 16 0.628 -1.002 6.538 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.345 0.264 4.732 1.00 0.00 C ATOM 0 H THR A 16 0.046 3.017 5.480 1.00 0.00 H new ATOM 0 HA THR A 16 0.836 1.354 7.814 1.00 0.00 H new ATOM 0 HB THR A 16 -1.085 0.131 6.746 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.137 -1.790 6.224 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.894 -0.614 4.392 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.920 1.162 4.505 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.617 0.311 4.222 1.00 0.00 H new ATOM 264 N THR A 17 3.039 0.955 6.697 1.00 0.00 N ATOM 265 CA THR A 17 4.408 0.996 6.101 1.00 0.00 C ATOM 266 C THR A 17 5.111 -0.344 6.309 1.00 0.00 C ATOM 267 O THR A 17 4.760 -1.106 7.190 1.00 0.00 O ATOM 268 CB THR A 17 5.151 2.097 6.859 1.00 0.00 C ATOM 269 OG1 THR A 17 5.224 1.752 8.236 1.00 0.00 O ATOM 270 CG2 THR A 17 4.417 3.431 6.705 1.00 0.00 C ATOM 0 H THR A 17 2.978 0.493 7.604 1.00 0.00 H new ATOM 0 HA THR A 17 4.377 1.188 5.029 1.00 0.00 H new ATOM 0 HB THR A 17 6.156 2.197 6.449 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.701 2.455 8.724 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.955 4.207 7.249 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.364 3.698 5.649 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.408 3.340 7.107 1.00 0.00 H new ATOM 278 N THR A 18 6.103 -0.634 5.506 1.00 0.00 N ATOM 279 CA THR A 18 6.834 -1.917 5.653 1.00 0.00 C ATOM 280 C THR A 18 8.334 -1.681 5.386 1.00 0.00 C ATOM 281 O THR A 18 8.723 -0.682 4.810 1.00 0.00 O ATOM 282 CB THR A 18 6.156 -2.859 4.618 1.00 0.00 C ATOM 283 OG1 THR A 18 5.384 -3.824 5.316 1.00 0.00 O ATOM 284 CG2 THR A 18 7.183 -3.587 3.746 1.00 0.00 C ATOM 0 H THR A 18 6.435 -0.031 4.753 1.00 0.00 H new ATOM 0 HA THR A 18 6.787 -2.355 6.650 1.00 0.00 H new ATOM 0 HB THR A 18 5.531 -2.249 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.944 -3.399 6.082 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.665 -4.234 3.038 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.780 -2.856 3.201 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.835 -4.190 4.378 1.00 0.00 H new ATOM 292 N GLU A 19 9.165 -2.607 5.790 1.00 0.00 N ATOM 293 CA GLU A 19 10.631 -2.465 5.554 1.00 0.00 C ATOM 294 C GLU A 19 11.111 -3.603 4.650 1.00 0.00 C ATOM 295 O GLU A 19 11.033 -4.763 5.011 1.00 0.00 O ATOM 296 CB GLU A 19 11.273 -2.568 6.937 1.00 0.00 C ATOM 297 CG GLU A 19 12.783 -2.354 6.816 1.00 0.00 C ATOM 298 CD GLU A 19 13.508 -3.222 7.847 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.142 -4.378 7.981 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.416 -2.715 8.485 1.00 0.00 O ATOM 0 H GLU A 19 8.888 -3.460 6.276 1.00 0.00 H new ATOM 0 HA GLU A 19 10.889 -1.526 5.064 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.842 -1.823 7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.067 -3.546 7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.117 -2.610 5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.026 -1.303 6.975 1.00 0.00 H new ATOM 307 N ALA A 20 11.591 -3.283 3.475 1.00 0.00 N ATOM 308 CA ALA A 20 12.059 -4.351 2.542 1.00 0.00 C ATOM 309 C ALA A 20 13.124 -3.811 1.584 1.00 0.00 C ATOM 310 O ALA A 20 13.445 -2.638 1.593 1.00 0.00 O ATOM 311 CB ALA A 20 10.807 -4.757 1.766 1.00 0.00 C ATOM 0 H ALA A 20 11.679 -2.330 3.122 1.00 0.00 H new ATOM 0 HA ALA A 20 12.515 -5.187 3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.059 -5.542 1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.052 -5.126 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.415 -3.893 1.230 1.00 0.00 H new ATOM 317 N VAL A 21 13.668 -4.668 0.757 1.00 0.00 N ATOM 318 CA VAL A 21 14.714 -4.225 -0.216 1.00 0.00 C ATOM 319 C VAL A 21 14.152 -3.152 -1.147 1.00 0.00 C ATOM 320 O VAL A 21 14.839 -2.222 -1.528 1.00 0.00 O ATOM 321 CB VAL A 21 15.081 -5.484 -1.019 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.851 -6.023 -1.765 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.180 -5.144 -2.032 1.00 0.00 C ATOM 0 H VAL A 21 13.432 -5.659 0.713 1.00 0.00 H new ATOM 0 HA VAL A 21 15.580 -3.794 0.287 1.00 0.00 H new ATOM 0 HB VAL A 21 15.438 -6.248 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.129 -6.914 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.072 -6.276 -1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.479 -5.262 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.440 -6.037 -2.601 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.821 -4.372 -2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.062 -4.781 -1.504 1.00 0.00 H new ATOM 333 N ASP A 22 12.914 -3.297 -1.532 1.00 0.00 N ATOM 334 CA ASP A 22 12.300 -2.315 -2.461 1.00 0.00 C ATOM 335 C ASP A 22 10.783 -2.289 -2.264 1.00 0.00 C ATOM 336 O ASP A 22 10.204 -3.230 -1.754 1.00 0.00 O ATOM 337 CB ASP A 22 12.661 -2.853 -3.843 1.00 0.00 C ATOM 338 CG ASP A 22 12.127 -1.907 -4.920 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.433 -0.728 -4.850 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.421 -2.377 -5.797 1.00 0.00 O ATOM 0 H ASP A 22 12.301 -4.058 -1.240 1.00 0.00 H new ATOM 0 HA ASP A 22 12.650 -1.294 -2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.743 -2.950 -3.935 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.239 -3.849 -3.978 1.00 0.00 H new ATOM 345 N ALA A 23 10.138 -1.223 -2.664 1.00 0.00 N ATOM 346 CA ALA A 23 8.654 -1.139 -2.499 1.00 0.00 C ATOM 347 C ALA A 23 7.971 -2.265 -3.279 1.00 0.00 C ATOM 348 O ALA A 23 6.894 -2.709 -2.924 1.00 0.00 O ATOM 349 CB ALA A 23 8.257 0.226 -3.063 1.00 0.00 C ATOM 0 H ALA A 23 10.573 -0.408 -3.097 1.00 0.00 H new ATOM 0 HA ALA A 23 8.352 -1.245 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.178 0.357 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.765 1.012 -2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.545 0.284 -4.113 1.00 0.00 H new ATOM 355 N ALA A 24 8.594 -2.739 -4.330 1.00 0.00 N ATOM 356 CA ALA A 24 7.986 -3.849 -5.127 1.00 0.00 C ATOM 357 C ALA A 24 7.803 -5.079 -4.234 1.00 0.00 C ATOM 358 O ALA A 24 6.752 -5.691 -4.211 1.00 0.00 O ATOM 359 CB ALA A 24 8.987 -4.143 -6.247 1.00 0.00 C ATOM 0 H ALA A 24 9.496 -2.406 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 24 7.007 -3.585 -5.527 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.606 -4.949 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.128 -3.248 -6.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.941 -4.441 -5.813 1.00 0.00 H new ATOM 365 N THR A 25 8.820 -5.429 -3.488 1.00 0.00 N ATOM 366 CA THR A 25 8.717 -6.608 -2.577 1.00 0.00 C ATOM 367 C THR A 25 7.723 -6.300 -1.450 1.00 0.00 C ATOM 368 O THR A 25 6.840 -7.089 -1.153 1.00 0.00 O ATOM 369 CB THR A 25 10.142 -6.815 -2.025 1.00 0.00 C ATOM 370 OG1 THR A 25 10.977 -7.306 -3.063 1.00 0.00 O ATOM 371 CG2 THR A 25 10.129 -7.823 -0.866 1.00 0.00 C ATOM 0 H THR A 25 9.719 -4.948 -3.471 1.00 0.00 H new ATOM 0 HA THR A 25 8.356 -7.504 -3.082 1.00 0.00 H new ATOM 0 HB THR A 25 10.520 -5.861 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.836 -7.588 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.143 -7.957 -0.489 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.490 -7.449 -0.066 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.744 -8.779 -1.220 1.00 0.00 H new ATOM 379 N ALA A 26 7.864 -5.160 -0.817 1.00 0.00 N ATOM 380 CA ALA A 26 6.934 -4.809 0.296 1.00 0.00 C ATOM 381 C ALA A 26 5.495 -4.778 -0.213 1.00 0.00 C ATOM 382 O ALA A 26 4.645 -5.485 0.281 1.00 0.00 O ATOM 383 CB ALA A 26 7.355 -3.414 0.770 1.00 0.00 C ATOM 0 H ALA A 26 8.579 -4.463 -1.023 1.00 0.00 H new ATOM 0 HA ALA A 26 6.981 -5.539 1.104 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.709 -3.098 1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.389 -3.443 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.267 -2.707 -0.055 1.00 0.00 H new ATOM 389 N GLU A 27 5.225 -3.953 -1.197 1.00 0.00 N ATOM 390 CA GLU A 27 3.836 -3.833 -1.759 1.00 0.00 C ATOM 391 C GLU A 27 3.150 -5.200 -1.915 1.00 0.00 C ATOM 392 O GLU A 27 1.955 -5.321 -1.712 1.00 0.00 O ATOM 393 CB GLU A 27 4.018 -3.165 -3.124 1.00 0.00 C ATOM 394 CG GLU A 27 2.649 -2.877 -3.744 1.00 0.00 C ATOM 395 CD GLU A 27 2.787 -2.784 -5.264 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.803 -2.282 -5.718 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.875 -3.216 -5.950 1.00 0.00 O ATOM 0 H GLU A 27 5.916 -3.349 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 27 3.193 -3.259 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.580 -2.238 -3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.597 -3.813 -3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.945 -3.666 -3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.247 -1.945 -3.347 1.00 0.00 H new ATOM 404 N LYS A 28 3.894 -6.231 -2.240 1.00 0.00 N ATOM 405 CA LYS A 28 3.270 -7.586 -2.366 1.00 0.00 C ATOM 406 C LYS A 28 2.731 -7.995 -0.996 1.00 0.00 C ATOM 407 O LYS A 28 1.615 -8.461 -0.866 1.00 0.00 O ATOM 408 CB LYS A 28 4.397 -8.524 -2.804 1.00 0.00 C ATOM 409 CG LYS A 28 4.955 -8.067 -4.153 1.00 0.00 C ATOM 410 CD LYS A 28 6.400 -8.549 -4.293 1.00 0.00 C ATOM 411 CE LYS A 28 6.422 -9.892 -5.025 1.00 0.00 C ATOM 412 NZ LYS A 28 7.823 -10.379 -4.891 1.00 0.00 N ATOM 0 H LYS A 28 4.897 -6.194 -2.422 1.00 0.00 H new ATOM 0 HA LYS A 28 2.447 -7.611 -3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.189 -8.530 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.024 -9.545 -2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.347 -8.466 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.913 -6.980 -4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.988 -7.814 -4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.857 -8.652 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.716 -10.595 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.143 -9.776 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.918 -11.298 -5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.472 -9.693 -5.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.058 -10.487 -3.884 1.00 0.00 H new ATOM 426 N VAL A 29 3.515 -7.782 0.030 1.00 0.00 N ATOM 427 CA VAL A 29 3.055 -8.111 1.413 1.00 0.00 C ATOM 428 C VAL A 29 1.930 -7.144 1.793 1.00 0.00 C ATOM 429 O VAL A 29 0.982 -7.514 2.459 1.00 0.00 O ATOM 430 CB VAL A 29 4.302 -7.912 2.302 1.00 0.00 C ATOM 431 CG1 VAL A 29 3.911 -7.768 3.783 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.228 -9.120 2.144 1.00 0.00 C ATOM 0 H VAL A 29 4.456 -7.393 -0.031 1.00 0.00 H new ATOM 0 HA VAL A 29 2.662 -9.122 1.518 1.00 0.00 H new ATOM 0 HB VAL A 29 4.807 -6.999 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.809 -7.629 4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.256 -6.905 3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.390 -8.668 4.111 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.111 -8.986 2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.701 -10.024 2.449 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.532 -9.211 1.101 1.00 0.00 H new ATOM 442 N LEU A 30 2.033 -5.905 1.382 1.00 0.00 N ATOM 443 CA LEU A 30 0.969 -4.923 1.727 1.00 0.00 C ATOM 444 C LEU A 30 -0.322 -5.345 1.031 1.00 0.00 C ATOM 445 O LEU A 30 -1.404 -5.167 1.550 1.00 0.00 O ATOM 446 CB LEU A 30 1.476 -3.566 1.208 1.00 0.00 C ATOM 447 CG LEU A 30 2.559 -2.937 2.132 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.908 -2.137 3.254 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.480 -3.986 2.767 1.00 0.00 C ATOM 0 H LEU A 30 2.804 -5.536 0.826 1.00 0.00 H new ATOM 0 HA LEU A 30 0.762 -4.866 2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.888 -3.695 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.635 -2.878 1.120 1.00 0.00 H new ATOM 0 HG LEU A 30 3.159 -2.290 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.681 -1.705 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.302 -1.338 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.275 -2.795 3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.215 -3.489 3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.887 -4.674 3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.994 -4.542 1.983 1.00 0.00 H new ATOM 461 N LYS A 31 -0.204 -5.950 -0.127 1.00 0.00 N ATOM 462 CA LYS A 31 -1.419 -6.440 -0.847 1.00 0.00 C ATOM 463 C LYS A 31 -2.081 -7.503 0.019 1.00 0.00 C ATOM 464 O LYS A 31 -3.281 -7.517 0.215 1.00 0.00 O ATOM 465 CB LYS A 31 -0.898 -7.084 -2.132 1.00 0.00 C ATOM 466 CG LYS A 31 -1.989 -7.049 -3.210 1.00 0.00 C ATOM 467 CD LYS A 31 -3.048 -8.124 -2.923 1.00 0.00 C ATOM 468 CE LYS A 31 -2.388 -9.508 -2.870 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.159 -10.351 -3.827 1.00 0.00 N ATOM 0 H LYS A 31 0.681 -6.125 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.138 -5.648 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.012 -6.555 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.598 -8.114 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.456 -6.064 -3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.547 -7.216 -4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.546 -7.913 -1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.815 -8.107 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.337 -9.453 -3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.425 -9.923 -1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.761 -11.312 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.155 -10.393 -3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.100 -9.938 -4.779 1.00 0.00 H new ATOM 483 N GLN A 32 -1.278 -8.385 0.558 1.00 0.00 N ATOM 484 CA GLN A 32 -1.814 -9.458 1.447 1.00 0.00 C ATOM 485 C GLN A 32 -2.599 -8.820 2.598 1.00 0.00 C ATOM 486 O GLN A 32 -3.656 -9.287 2.977 1.00 0.00 O ATOM 487 CB GLN A 32 -0.586 -10.193 1.972 1.00 0.00 C ATOM 488 CG GLN A 32 -0.296 -11.406 1.085 1.00 0.00 C ATOM 489 CD GLN A 32 0.969 -12.109 1.579 1.00 0.00 C ATOM 490 OE1 GLN A 32 1.925 -12.253 0.843 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.017 -12.557 2.804 1.00 0.00 N ATOM 0 H GLN A 32 -0.268 -8.407 0.419 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.491 -10.136 0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.274 -9.524 1.983 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.753 -10.513 3.000 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.140 -12.096 1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.169 -11.090 0.049 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.215 -12.437 3.423 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.856 -13.027 3.142 1.00 0.00 H new ATOM 500 N TYR A 33 -2.098 -7.729 3.126 1.00 0.00 N ATOM 501 CA TYR A 33 -2.824 -7.021 4.224 1.00 0.00 C ATOM 502 C TYR A 33 -4.159 -6.506 3.671 1.00 0.00 C ATOM 503 O TYR A 33 -5.187 -6.583 4.317 1.00 0.00 O ATOM 504 CB TYR A 33 -1.907 -5.858 4.623 1.00 0.00 C ATOM 505 CG TYR A 33 -2.593 -5.010 5.659 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.596 -5.419 6.991 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.235 -3.826 5.283 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.240 -4.648 7.956 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.880 -3.049 6.248 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.883 -3.459 7.588 1.00 0.00 C ATOM 511 OH TYR A 33 -4.521 -2.694 8.543 1.00 0.00 O ATOM 0 H TYR A 33 -1.217 -7.299 2.843 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.043 -7.658 5.081 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.966 -6.242 5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.664 -5.256 3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.099 -6.334 7.275 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.232 -3.513 4.249 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.244 -4.967 8.988 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.376 -2.133 5.962 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.914 -1.903 8.119 1.00 0.00 H new ATOM 521 N ILE A 34 -4.136 -5.999 2.467 1.00 0.00 N ATOM 522 CA ILE A 34 -5.388 -5.487 1.831 1.00 0.00 C ATOM 523 C ILE A 34 -6.346 -6.659 1.581 1.00 0.00 C ATOM 524 O ILE A 34 -7.551 -6.496 1.558 1.00 0.00 O ATOM 525 CB ILE A 34 -4.931 -4.866 0.503 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.928 -3.720 0.787 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.148 -4.362 -0.295 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.645 -2.419 1.169 1.00 0.00 C ATOM 0 H ILE A 34 -3.298 -5.916 1.892 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.915 -4.763 2.452 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.429 -5.622 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.257 -4.016 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.311 -3.550 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.811 -3.924 -1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.817 -5.197 -0.503 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.678 -3.608 0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.907 -1.640 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.297 -2.109 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.241 -2.582 2.067 1.00 0.00 H new ATOM 540 N ASN A 35 -5.808 -7.841 1.394 1.00 0.00 N ATOM 541 CA ASN A 35 -6.670 -9.038 1.144 1.00 0.00 C ATOM 542 C ASN A 35 -7.622 -9.262 2.323 1.00 0.00 C ATOM 543 O ASN A 35 -8.719 -9.762 2.158 1.00 0.00 O ATOM 544 CB ASN A 35 -5.696 -10.213 1.013 1.00 0.00 C ATOM 545 CG ASN A 35 -6.435 -11.430 0.454 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.070 -12.160 1.189 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.378 -11.682 -0.825 1.00 0.00 N ATOM 0 H ASN A 35 -4.805 -8.028 1.404 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.288 -8.920 0.254 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.870 -9.942 0.355 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.265 -10.451 1.985 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.866 -12.492 -1.208 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.845 -11.069 -1.442 1.00 0.00 H new ATOM 554 N ASP A 36 -7.207 -8.893 3.508 1.00 0.00 N ATOM 555 CA ASP A 36 -8.082 -9.079 4.706 1.00 0.00 C ATOM 556 C ASP A 36 -9.167 -7.999 4.738 1.00 0.00 C ATOM 557 O ASP A 36 -10.302 -8.259 5.090 1.00 0.00 O ATOM 558 CB ASP A 36 -7.149 -8.938 5.910 1.00 0.00 C ATOM 559 CG ASP A 36 -6.626 -10.317 6.314 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.770 -10.833 5.614 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.090 -10.835 7.317 1.00 0.00 O ATOM 0 H ASP A 36 -6.298 -8.470 3.698 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.591 -10.043 4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.316 -8.279 5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.681 -8.480 6.744 1.00 0.00 H new ATOM 566 N ASN A 37 -8.823 -6.791 4.369 1.00 0.00 N ATOM 567 CA ASN A 37 -9.829 -5.686 4.372 1.00 0.00 C ATOM 568 C ASN A 37 -10.746 -5.807 3.151 1.00 0.00 C ATOM 569 O ASN A 37 -11.894 -5.405 3.185 1.00 0.00 O ATOM 570 CB ASN A 37 -9.010 -4.396 4.302 1.00 0.00 C ATOM 571 CG ASN A 37 -8.187 -4.244 5.582 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.398 -5.105 5.917 1.00 0.00 O ATOM 573 ND2 ASN A 37 -8.338 -3.176 6.318 1.00 0.00 N ATOM 0 H ASN A 37 -7.887 -6.522 4.065 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.467 -5.712 5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.351 -4.418 3.434 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.672 -3.539 4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.794 -3.065 7.173 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.000 -2.453 6.037 1.00 0.00 H new ATOM 580 N GLY A 38 -10.245 -6.361 2.076 1.00 0.00 N ATOM 581 CA GLY A 38 -11.079 -6.515 0.848 1.00 0.00 C ATOM 582 C GLY A 38 -11.121 -5.189 0.087 1.00 0.00 C ATOM 583 O GLY A 38 -12.172 -4.737 -0.328 1.00 0.00 O ATOM 0 H GLY A 38 -9.291 -6.714 1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.667 -7.298 0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.089 -6.823 1.118 1.00 0.00 H new ATOM 587 N ILE A 39 -9.985 -4.565 -0.097 1.00 0.00 N ATOM 588 CA ILE A 39 -9.951 -3.264 -0.833 1.00 0.00 C ATOM 589 C ILE A 39 -8.905 -3.321 -1.951 1.00 0.00 C ATOM 590 O ILE A 39 -7.814 -2.800 -1.817 1.00 0.00 O ATOM 591 CB ILE A 39 -9.566 -2.217 0.220 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.600 -2.212 1.360 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.508 -0.828 -0.426 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.998 -1.887 0.815 1.00 0.00 C ATOM 0 H ILE A 39 -9.079 -4.900 0.231 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.906 -3.028 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.586 -2.468 0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.612 -3.184 1.853 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.317 -1.477 2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.234 -0.088 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.764 -0.828 -1.223 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.484 -0.579 -0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.717 -1.888 1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.985 -0.904 0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.285 -2.638 0.079 1.00 0.00 H new ATOM 606 N ASP A 40 -9.234 -3.949 -3.051 1.00 0.00 N ATOM 607 CA ASP A 40 -8.266 -4.045 -4.184 1.00 0.00 C ATOM 608 C ASP A 40 -8.777 -3.247 -5.387 1.00 0.00 C ATOM 609 O ASP A 40 -9.795 -3.571 -5.969 1.00 0.00 O ATOM 610 CB ASP A 40 -8.196 -5.535 -4.521 1.00 0.00 C ATOM 611 CG ASP A 40 -7.119 -5.768 -5.582 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.086 -5.125 -5.501 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.346 -6.586 -6.458 1.00 0.00 O ATOM 0 H ASP A 40 -10.134 -4.401 -3.213 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.288 -3.639 -3.926 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.969 -6.111 -3.624 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.163 -5.882 -4.886 1.00 0.00 H new ATOM 618 N GLY A 41 -8.075 -2.207 -5.760 1.00 0.00 N ATOM 619 CA GLY A 41 -8.511 -1.380 -6.924 1.00 0.00 C ATOM 620 C GLY A 41 -7.286 -0.745 -7.585 1.00 0.00 C ATOM 621 O GLY A 41 -6.555 -1.395 -8.309 1.00 0.00 O ATOM 0 H GLY A 41 -7.216 -1.895 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.046 -1.999 -7.644 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.203 -0.605 -6.594 1.00 0.00 H new ATOM 625 N GLU A 42 -7.058 0.521 -7.340 1.00 0.00 N ATOM 626 CA GLU A 42 -5.881 1.207 -7.950 1.00 0.00 C ATOM 627 C GLU A 42 -4.954 1.739 -6.856 1.00 0.00 C ATOM 628 O GLU A 42 -5.374 2.467 -5.976 1.00 0.00 O ATOM 629 CB GLU A 42 -6.470 2.359 -8.764 1.00 0.00 C ATOM 630 CG GLU A 42 -7.256 1.796 -9.950 1.00 0.00 C ATOM 631 CD GLU A 42 -7.825 2.949 -10.779 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.685 3.650 -10.272 1.00 0.00 O ATOM 633 OE2 GLU A 42 -7.391 3.111 -11.908 1.00 0.00 O ATOM 0 H GLU A 42 -7.638 1.109 -6.742 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.287 0.535 -8.569 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.123 2.965 -8.136 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.673 3.012 -9.119 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.607 1.175 -10.568 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.064 1.157 -9.594 1.00 0.00 H new ATOM 640 N TRP A 43 -3.699 1.371 -6.903 1.00 0.00 N ATOM 641 CA TRP A 43 -2.737 1.843 -5.863 1.00 0.00 C ATOM 642 C TRP A 43 -1.925 3.028 -6.372 1.00 0.00 C ATOM 643 O TRP A 43 -1.859 4.061 -5.746 1.00 0.00 O ATOM 644 CB TRP A 43 -1.797 0.663 -5.610 1.00 0.00 C ATOM 645 CG TRP A 43 -2.469 -0.409 -4.811 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.786 -0.733 -4.839 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.851 -1.309 -3.860 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.001 -1.790 -3.974 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.838 -2.174 -3.342 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.534 -1.453 -3.406 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.527 -3.152 -2.402 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.214 -2.434 -2.456 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.209 -3.281 -1.955 1.00 0.00 C ATOM 0 H TRP A 43 -3.299 0.763 -7.618 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.260 2.165 -4.963 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.461 0.253 -6.562 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.909 1.010 -5.082 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.541 -0.246 -5.438 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.908 -2.231 -3.822 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.240 -0.805 -3.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.298 -3.806 -2.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.804 -2.536 -2.110 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.958 -4.034 -1.223 1.00 0.00 H new ATOM 664 N THR A 44 -1.289 2.847 -7.492 1.00 0.00 N ATOM 665 CA THR A 44 -0.419 3.916 -8.095 1.00 0.00 C ATOM 666 C THR A 44 0.737 4.234 -7.143 1.00 0.00 C ATOM 667 O THR A 44 0.547 4.436 -5.959 1.00 0.00 O ATOM 668 CB THR A 44 -1.286 5.173 -8.348 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.386 5.949 -7.162 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.691 4.789 -8.833 1.00 0.00 C ATOM 0 H THR A 44 -1.331 1.985 -8.035 1.00 0.00 H new ATOM 0 HA THR A 44 0.003 3.576 -9.041 1.00 0.00 H new ATOM 0 HB THR A 44 -0.801 5.762 -9.126 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.220 5.378 -6.383 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.277 5.692 -9.002 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.614 4.227 -9.764 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.181 4.175 -8.078 1.00 0.00 H new ATOM 678 N TYR A 45 1.937 4.264 -7.655 1.00 0.00 N ATOM 679 CA TYR A 45 3.119 4.552 -6.788 1.00 0.00 C ATOM 680 C TYR A 45 3.534 6.023 -6.924 1.00 0.00 C ATOM 681 O TYR A 45 3.268 6.661 -7.925 1.00 0.00 O ATOM 682 CB TYR A 45 4.223 3.630 -7.319 1.00 0.00 C ATOM 683 CG TYR A 45 5.495 3.827 -6.524 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.471 3.753 -5.126 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.698 4.085 -7.190 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.652 3.937 -4.395 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.878 4.269 -6.461 1.00 0.00 C ATOM 688 CZ TYR A 45 7.855 4.194 -5.063 1.00 0.00 C ATOM 689 OH TYR A 45 9.019 4.375 -4.344 1.00 0.00 O ATOM 0 H TYR A 45 2.152 4.101 -8.639 1.00 0.00 H new ATOM 0 HA TYR A 45 2.912 4.381 -5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.902 2.591 -7.253 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.408 3.841 -8.372 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.543 3.554 -4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.716 4.142 -8.268 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.634 3.881 -3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.806 4.469 -6.976 1.00 0.00 H new ATOM 0 HH TYR A 45 9.762 4.543 -4.961 1.00 0.00 H new ATOM 699 N ASP A 46 4.198 6.556 -5.928 1.00 0.00 N ATOM 700 CA ASP A 46 4.650 7.979 -5.997 1.00 0.00 C ATOM 701 C ASP A 46 6.117 8.081 -5.565 1.00 0.00 C ATOM 702 O ASP A 46 6.517 7.533 -4.552 1.00 0.00 O ATOM 703 CB ASP A 46 3.737 8.752 -5.037 1.00 0.00 C ATOM 704 CG ASP A 46 3.845 8.174 -3.624 1.00 0.00 C ATOM 705 OD1 ASP A 46 4.840 8.440 -2.970 1.00 0.00 O ATOM 706 OD2 ASP A 46 2.926 7.482 -3.218 1.00 0.00 O ATOM 0 H ASP A 46 4.447 6.065 -5.069 1.00 0.00 H new ATOM 0 HA ASP A 46 4.587 8.383 -7.007 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.015 9.806 -5.029 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.705 8.697 -5.382 1.00 0.00 H new ATOM 711 N ASP A 47 6.922 8.766 -6.338 1.00 0.00 N ATOM 712 CA ASP A 47 8.371 8.900 -5.993 1.00 0.00 C ATOM 713 C ASP A 47 8.611 10.049 -5.001 1.00 0.00 C ATOM 714 O ASP A 47 9.741 10.341 -4.657 1.00 0.00 O ATOM 715 CB ASP A 47 9.065 9.193 -7.324 1.00 0.00 C ATOM 716 CG ASP A 47 10.580 9.228 -7.114 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.112 8.248 -6.618 1.00 0.00 O ATOM 718 OD2 ASP A 47 11.182 10.233 -7.451 1.00 0.00 O ATOM 0 H ASP A 47 6.638 9.240 -7.195 1.00 0.00 H new ATOM 0 HA ASP A 47 8.751 8.000 -5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.807 8.429 -8.057 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.721 10.147 -7.723 1.00 0.00 H new ATOM 723 N ALA A 48 7.569 10.699 -4.533 1.00 0.00 N ATOM 724 CA ALA A 48 7.763 11.820 -3.558 1.00 0.00 C ATOM 725 C ALA A 48 8.441 11.291 -2.291 1.00 0.00 C ATOM 726 O ALA A 48 9.364 11.889 -1.771 1.00 0.00 O ATOM 727 CB ALA A 48 6.356 12.331 -3.240 1.00 0.00 C ATOM 0 H ALA A 48 6.600 10.503 -4.783 1.00 0.00 H new ATOM 0 HA ALA A 48 8.395 12.612 -3.959 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.420 13.155 -2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.879 12.678 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.765 11.524 -2.807 1.00 0.00 H new ATOM 733 N THR A 49 7.986 10.169 -1.800 1.00 0.00 N ATOM 734 CA THR A 49 8.589 9.574 -0.572 1.00 0.00 C ATOM 735 C THR A 49 8.330 8.063 -0.548 1.00 0.00 C ATOM 736 O THR A 49 8.171 7.464 0.497 1.00 0.00 O ATOM 737 CB THR A 49 7.889 10.273 0.598 1.00 0.00 C ATOM 738 OG1 THR A 49 8.380 9.746 1.823 1.00 0.00 O ATOM 739 CG2 THR A 49 6.374 10.055 0.520 1.00 0.00 C ATOM 0 H THR A 49 7.215 9.635 -2.201 1.00 0.00 H new ATOM 0 HA THR A 49 9.669 9.711 -0.526 1.00 0.00 H new ATOM 0 HB THR A 49 8.094 11.342 0.546 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.493 8.776 1.740 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.891 10.557 1.358 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.995 10.465 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.157 8.988 0.563 1.00 0.00 H new ATOM 747 N LYS A 50 8.289 7.449 -1.706 1.00 0.00 N ATOM 748 CA LYS A 50 8.043 5.972 -1.793 1.00 0.00 C ATOM 749 C LYS A 50 6.746 5.590 -1.072 1.00 0.00 C ATOM 750 O LYS A 50 6.714 4.655 -0.292 1.00 0.00 O ATOM 751 CB LYS A 50 9.248 5.300 -1.119 1.00 0.00 C ATOM 752 CG LYS A 50 10.542 5.742 -1.809 1.00 0.00 C ATOM 753 CD LYS A 50 11.746 5.236 -1.010 1.00 0.00 C ATOM 754 CE LYS A 50 12.871 4.845 -1.972 1.00 0.00 C ATOM 755 NZ LYS A 50 14.128 5.065 -1.204 1.00 0.00 N ATOM 0 H LYS A 50 8.417 7.913 -2.606 1.00 0.00 H new ATOM 0 HA LYS A 50 7.933 5.653 -2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.280 5.565 -0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.148 4.216 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.576 5.351 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.573 6.829 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.092 6.010 -0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.458 4.378 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.778 3.806 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.848 5.455 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.771 4.261 -1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 14.586 5.940 -1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.906 5.148 -0.191 1.00 0.00 H new ATOM 769 N THR A 51 5.675 6.296 -1.336 1.00 0.00 N ATOM 770 CA THR A 51 4.376 5.965 -0.676 1.00 0.00 C ATOM 771 C THR A 51 3.469 5.233 -1.669 1.00 0.00 C ATOM 772 O THR A 51 3.753 5.173 -2.851 1.00 0.00 O ATOM 773 CB THR A 51 3.770 7.314 -0.269 1.00 0.00 C ATOM 774 OG1 THR A 51 4.638 7.954 0.653 1.00 0.00 O ATOM 775 CG2 THR A 51 2.403 7.099 0.388 1.00 0.00 C ATOM 0 H THR A 51 5.645 7.087 -1.980 1.00 0.00 H new ATOM 0 HA THR A 51 4.500 5.312 0.188 1.00 0.00 H new ATOM 0 HB THR A 51 3.645 7.935 -1.156 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.305 7.312 0.974 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.981 8.063 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.734 6.604 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.520 6.477 1.275 1.00 0.00 H new ATOM 783 N TRP A 52 2.391 4.667 -1.195 1.00 0.00 N ATOM 784 CA TRP A 52 1.469 3.928 -2.102 1.00 0.00 C ATOM 785 C TRP A 52 0.012 4.265 -1.781 1.00 0.00 C ATOM 786 O TRP A 52 -0.277 5.126 -0.972 1.00 0.00 O ATOM 787 CB TRP A 52 1.723 2.458 -1.797 1.00 0.00 C ATOM 788 CG TRP A 52 3.010 2.010 -2.400 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.208 2.013 -1.777 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.238 1.470 -3.725 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.165 1.521 -2.650 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.611 1.172 -3.867 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.386 1.221 -4.806 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.123 0.640 -5.051 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.892 0.685 -6.002 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.259 0.396 -6.124 1.00 0.00 C ATOM 0 H TRP A 52 2.110 4.686 -0.215 1.00 0.00 H new ATOM 0 HA TRP A 52 1.640 4.183 -3.148 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.748 2.304 -0.718 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.903 1.854 -2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.390 2.344 -0.765 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.155 1.428 -2.423 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.332 1.442 -4.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.176 0.419 -5.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.226 0.495 -6.831 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.644 -0.015 -7.046 1.00 0.00 H new ATOM 807 N THR A 53 -0.904 3.567 -2.401 1.00 0.00 N ATOM 808 CA THR A 53 -2.355 3.804 -2.136 1.00 0.00 C ATOM 809 C THR A 53 -3.146 2.550 -2.516 1.00 0.00 C ATOM 810 O THR A 53 -2.579 1.551 -2.909 1.00 0.00 O ATOM 811 CB THR A 53 -2.768 4.989 -3.021 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.673 5.880 -3.190 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.930 5.733 -2.361 1.00 0.00 C ATOM 0 H THR A 53 -0.707 2.837 -3.085 1.00 0.00 H new ATOM 0 HA THR A 53 -2.549 4.020 -1.086 1.00 0.00 H new ATOM 0 HB THR A 53 -3.075 4.614 -3.997 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.947 6.631 -3.757 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.225 6.575 -2.987 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.775 5.055 -2.242 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.619 6.100 -1.383 1.00 0.00 H new ATOM 821 N VAL A 54 -4.451 2.592 -2.396 1.00 0.00 N ATOM 822 CA VAL A 54 -5.294 1.398 -2.746 1.00 0.00 C ATOM 823 C VAL A 54 -6.779 1.753 -2.591 1.00 0.00 C ATOM 824 O VAL A 54 -7.397 1.452 -1.587 1.00 0.00 O ATOM 825 CB VAL A 54 -4.882 0.285 -1.754 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.991 0.800 -0.319 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.786 -0.944 -1.921 1.00 0.00 C ATOM 0 H VAL A 54 -4.974 3.405 -2.069 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.146 1.074 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.851 0.000 -1.964 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.699 0.011 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.332 1.658 -0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.020 1.099 -0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.482 -1.718 -1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.821 -0.663 -1.728 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.697 -1.326 -2.938 1.00 0.00 H new ATOM 837 N THR A 55 -7.348 2.393 -3.581 1.00 0.00 N ATOM 838 CA THR A 55 -8.790 2.775 -3.505 1.00 0.00 C ATOM 839 C THR A 55 -9.666 1.650 -4.063 1.00 0.00 C ATOM 840 O THR A 55 -9.343 1.041 -5.065 1.00 0.00 O ATOM 841 CB THR A 55 -8.910 4.028 -4.374 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.871 4.936 -4.038 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.267 4.691 -4.132 1.00 0.00 C ATOM 0 H THR A 55 -6.874 2.668 -4.441 1.00 0.00 H new ATOM 0 HA THR A 55 -9.118 2.953 -2.481 1.00 0.00 H new ATOM 0 HB THR A 55 -8.826 3.751 -5.425 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.945 5.739 -4.595 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.351 5.584 -4.752 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.064 3.993 -4.390 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.354 4.969 -3.082 1.00 0.00 H new ATOM 851 N GLU A 56 -10.774 1.375 -3.420 1.00 0.00 N ATOM 852 CA GLU A 56 -11.679 0.289 -3.909 1.00 0.00 C ATOM 853 C GLU A 56 -12.385 0.731 -5.194 1.00 0.00 C ATOM 854 O GLU A 56 -13.322 0.059 -5.592 1.00 0.00 O ATOM 855 CB GLU A 56 -12.697 0.076 -2.786 1.00 0.00 C ATOM 856 CG GLU A 56 -13.155 -1.383 -2.781 1.00 0.00 C ATOM 857 CD GLU A 56 -14.415 -1.527 -3.636 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.464 -1.092 -3.189 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.310 -2.069 -4.724 1.00 0.00 O ATOM 860 OXT GLU A 56 -11.975 1.732 -5.757 1.00 0.00 O ATOM 0 H GLU A 56 -11.091 1.855 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.134 -0.626 -4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.252 0.332 -1.824 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.553 0.736 -2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.364 -2.025 -3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.357 -1.708 -1.760 1.00 0.00 H new TER 867 GLU A 56