USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 119:sc= 0.528 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.477 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.734 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.831 K(o=1.6,f=0.4) USER MOD Set 3.1: A 7 THR OG1 : rot 118:sc= 0.377 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0745 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -162:sc= 0.91 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0.79 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -179:sc= 2.23 (180deg=2.18) USER MOD Single : A 2 GLN : amide:sc= 0.624 K(o=0.62,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.19 (180deg=1.18) USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00526 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 1.03 (180deg=0.0485) USER MOD Single : A 29 LYS NZ :NH3+ -113:sc= 0.266 (180deg=-0.00265) USER MOD Single : A 31 GLN : amide:sc=-0.00383 K(o=-0.0038,f=-0.63) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 41 GLN : amide:sc=-0.00139 K(o=-0.0014,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 59 TYR OH : rot 110:sc= 0.715 USER MOD Single : A 60 ASN : amide:sc= -0.0077 X(o=-0.0077,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.0407) USER MOD Single : A 65 SER OG : rot 60:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.777 K(o=0.78,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.748 -7.279 -4.259 1.00 9.67 N ATOM 2 CA MET A 1 11.563 -7.696 -2.839 1.00 10.38 C ATOM 3 C MET A 1 10.114 -8.044 -2.462 1.00 9.62 C ATOM 4 O MET A 1 9.183 -7.406 -2.912 1.00 9.62 O ATOM 5 CB MET A 1 12.067 -6.619 -1.831 1.00 13.77 C ATOM 6 CG MET A 1 11.323 -5.328 -1.687 1.00 16.29 C ATOM 7 SD MET A 1 12.281 -3.947 -0.975 1.00 17.17 S ATOM 8 CE MET A 1 10.987 -2.823 -0.725 1.00 16.11 C ATOM 0 H1 MET A 1 12.754 -7.079 -4.434 1.00 9.67 H new ATOM 0 H2 MET A 1 11.432 -8.044 -4.889 1.00 9.67 H new ATOM 0 H3 MET A 1 11.187 -6.423 -4.445 1.00 9.67 H new ATOM 0 HA MET A 1 12.166 -8.601 -2.766 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.101 -7.086 -0.847 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.094 -6.374 -2.103 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.959 -5.027 -2.669 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.447 -5.501 -1.061 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.382 -1.905 -0.290 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.512 -2.597 -1.680 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.252 -3.259 -0.048 1.00 16.11 H new ATOM 20 N GLN A 2 9.877 -9.065 -1.672 1.00 9.27 N ATOM 21 CA GLN A 2 8.552 -9.366 -1.068 1.00 9.07 C ATOM 22 C GLN A 2 8.193 -8.354 0.059 1.00 8.72 C ATOM 23 O GLN A 2 8.938 -8.258 1.038 1.00 8.22 O ATOM 24 CB GLN A 2 8.546 -10.776 -0.482 1.00 14.46 C ATOM 25 CG GLN A 2 8.782 -11.855 -1.598 1.00 17.01 C ATOM 26 CD GLN A 2 7.499 -12.153 -2.348 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.642 -12.901 -1.953 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.412 -11.707 -3.626 1.00 19.49 N ATOM 0 H GLN A 2 10.599 -9.737 -1.411 1.00 9.27 H new ATOM 0 HA GLN A 2 7.809 -9.286 -1.862 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.322 -10.860 0.279 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.593 -10.963 0.013 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.541 -11.501 -2.296 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.165 -12.771 -1.148 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.121 -11.072 -3.994 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.638 -12.006 -4.219 1.00 19.49 H new ATOM 37 N ILE A 3 6.989 -7.726 0.015 1.00 5.87 N ATOM 38 CA ILE A 3 6.435 -6.898 1.087 1.00 5.07 C ATOM 39 C ILE A 3 4.987 -7.242 1.287 1.00 4.01 C ATOM 40 O ILE A 3 4.247 -7.575 0.356 1.00 4.61 O ATOM 41 CB ILE A 3 6.517 -5.394 0.944 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.760 -4.834 -0.266 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.067 -5.028 1.073 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.753 -3.291 -0.200 1.00 10.83 C ATOM 0 H ILE A 3 6.371 -7.791 -0.794 1.00 5.87 H new ATOM 0 HA ILE A 3 7.081 -7.140 1.931 1.00 5.07 H new ATOM 0 HB ILE A 3 5.973 -4.879 1.735 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.233 -5.167 -1.190 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.738 -5.213 -0.276 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.195 -3.950 0.978 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.438 -5.353 2.045 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.626 -5.531 0.284 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.215 -2.892 -1.060 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.261 -2.968 0.717 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.778 -2.922 -0.211 1.00 10.83 H new ATOM 56 N PHE A 4 4.507 -7.131 2.581 1.00 4.55 N ATOM 57 CA PHE A 4 3.159 -7.541 2.966 1.00 4.68 C ATOM 58 C PHE A 4 2.226 -6.413 3.131 1.00 5.30 C ATOM 59 O PHE A 4 2.472 -5.461 3.867 1.00 5.58 O ATOM 60 CB PHE A 4 2.959 -8.368 4.249 1.00 4.83 C ATOM 61 CG PHE A 4 4.079 -9.358 4.493 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.071 -10.598 3.822 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.148 -9.075 5.418 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.130 -11.538 3.915 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.214 -10.030 5.483 1.00 10.61 C ATOM 66 CZ PHE A 4 6.230 -11.214 4.740 1.00 8.90 C ATOM 0 H PHE A 4 5.059 -6.757 3.353 1.00 4.55 H new ATOM 0 HA PHE A 4 2.958 -8.182 2.108 1.00 4.68 H new ATOM 0 HB2 PHE A 4 2.885 -7.694 5.102 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.013 -8.906 4.185 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.218 -10.844 3.208 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.145 -8.186 6.032 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.096 -12.471 3.372 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.047 -9.825 6.139 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.080 -11.878 4.796 1.00 8.90 H new ATOM 76 N VAL A 5 1.101 -6.447 2.467 1.00 4.44 N ATOM 77 CA VAL A 5 -0.078 -5.619 2.830 1.00 3.87 C ATOM 78 C VAL A 5 -1.094 -6.360 3.718 1.00 4.93 C ATOM 79 O VAL A 5 -1.483 -7.455 3.367 1.00 6.84 O ATOM 80 CB VAL A 5 -0.703 -5.194 1.440 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.908 -4.265 1.626 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.370 -4.409 0.697 1.00 9.13 C ATOM 0 H VAL A 5 0.950 -7.043 1.653 1.00 4.44 H new ATOM 0 HA VAL A 5 0.213 -4.762 3.438 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.031 -6.085 0.905 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.312 -3.993 0.651 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.675 -4.776 2.207 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.595 -3.364 2.153 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.016 -4.093 -0.272 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.648 -3.531 1.280 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.247 -5.040 0.550 1.00 9.13 H new ATOM 92 N LYS A 6 -1.383 -5.782 4.887 1.00 6.04 N ATOM 93 CA LYS A 6 -2.187 -6.298 5.915 1.00 6.12 C ATOM 94 C LYS A 6 -3.503 -5.518 6.019 1.00 6.57 C ATOM 95 O LYS A 6 -3.569 -4.342 6.399 1.00 5.76 O ATOM 96 CB LYS A 6 -1.432 -6.159 7.250 1.00 7.45 C ATOM 97 CG LYS A 6 -2.091 -6.681 8.520 1.00 11.12 C ATOM 98 CD LYS A 6 -2.340 -8.214 8.509 1.00 14.54 C ATOM 99 CE LYS A 6 -1.179 -9.013 9.115 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.505 -10.419 8.905 1.00 20.55 N ATOM 0 H LYS A 6 -1.011 -4.862 5.125 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.408 -7.343 5.696 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.473 -6.667 7.142 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.217 -5.101 7.400 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.463 -6.430 9.374 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.042 -6.168 8.662 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.253 -8.432 9.063 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.504 -8.543 7.483 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.235 -8.755 8.634 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.066 -8.793 10.177 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.932 -11.007 9.543 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.514 -10.575 9.103 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.301 -10.679 7.919 1.00 20.55 H new ATOM 114 N THR A 7 -4.600 -6.254 5.633 1.00 7.41 N ATOM 115 CA THR A 7 -5.955 -5.680 5.745 1.00 7.48 C ATOM 116 C THR A 7 -6.604 -5.692 7.131 1.00 8.75 C ATOM 117 O THR A 7 -6.139 -6.333 8.084 1.00 8.58 O ATOM 118 CB THR A 7 -6.862 -6.283 4.678 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.311 -7.570 5.115 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.127 -6.654 3.323 1.00 9.17 C ATOM 0 H THR A 7 -4.561 -7.202 5.260 1.00 7.41 H new ATOM 0 HA THR A 7 -5.819 -4.613 5.570 1.00 7.48 H new ATOM 0 HB THR A 7 -7.629 -5.524 4.523 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.287 -7.564 5.201 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.847 -7.076 2.622 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.684 -5.756 2.892 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.343 -7.385 3.522 1.00 9.17 H new ATOM 128 N LEU A 8 -7.662 -4.893 7.261 1.00 9.84 N ATOM 129 CA LEU A 8 -8.555 -4.759 8.413 1.00 14.15 C ATOM 130 C LEU A 8 -9.158 -6.062 8.842 1.00 17.37 C ATOM 131 O LEU A 8 -9.374 -6.325 10.076 1.00 17.01 O ATOM 132 CB LEU A 8 -9.615 -3.634 8.039 1.00 16.63 C ATOM 133 CG LEU A 8 -9.071 -2.278 7.989 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.245 -1.319 7.647 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.427 -1.854 9.285 1.00 18.59 C ATOM 0 H LEU A 8 -7.940 -4.271 6.502 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.001 -4.453 9.301 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.051 -3.872 7.069 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.425 -3.660 8.768 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.286 -2.245 7.234 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.876 -0.294 7.601 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.671 -1.595 6.682 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.012 -1.394 8.417 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.042 -0.839 9.185 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.166 -1.885 10.086 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.607 -2.531 9.522 1.00 18.59 H new ATOM 147 N THR A 9 -9.336 -7.009 7.891 1.00 18.33 N ATOM 148 CA THR A 9 -9.853 -8.376 8.150 1.00 19.24 C ATOM 149 C THR A 9 -8.795 -9.326 8.381 1.00 19.48 C ATOM 150 O THR A 9 -9.077 -10.485 8.694 1.00 23.14 O ATOM 151 CB THR A 9 -10.778 -8.771 7.022 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.245 -8.553 5.722 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.044 -7.882 7.073 1.00 19.70 C ATOM 0 H THR A 9 -9.122 -6.844 6.908 1.00 18.33 H new ATOM 0 HA THR A 9 -10.427 -8.376 9.077 1.00 19.24 H new ATOM 0 HB THR A 9 -10.960 -9.836 7.167 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.900 -8.834 5.049 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.717 -8.161 6.262 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.549 -8.023 8.029 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.758 -6.836 6.964 1.00 19.70 H new ATOM 161 N GLY A 10 -7.560 -8.850 8.350 1.00 19.43 N ATOM 162 CA GLY A 10 -6.394 -9.584 8.796 1.00 18.74 C ATOM 163 C GLY A 10 -5.620 -10.164 7.668 1.00 17.62 C ATOM 164 O GLY A 10 -4.622 -10.818 7.880 1.00 19.74 O ATOM 0 H GLY A 10 -7.339 -7.916 8.004 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.749 -8.920 9.371 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.707 -10.384 9.467 1.00 18.74 H new ATOM 168 N LYS A 11 -6.133 -9.971 6.403 1.00 13.56 N ATOM 169 CA LYS A 11 -5.678 -10.680 5.269 1.00 11.91 C ATOM 170 C LYS A 11 -4.286 -10.245 4.891 1.00 10.18 C ATOM 171 O LYS A 11 -3.947 -9.079 4.870 1.00 9.10 O ATOM 172 CB LYS A 11 -6.629 -10.743 4.012 1.00 13.43 C ATOM 173 CG LYS A 11 -6.353 -11.835 2.979 1.00 16.69 C ATOM 174 CD LYS A 11 -7.392 -11.926 1.863 1.00 17.92 C ATOM 175 CE LYS A 11 -7.105 -12.979 0.854 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.198 -13.190 -0.117 1.00 21.93 N ATOM 0 H LYS A 11 -6.876 -9.303 6.198 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.677 -11.716 5.607 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.652 -10.866 4.368 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.582 -9.779 3.505 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.374 -11.658 2.534 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.301 -12.797 3.490 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.369 -12.118 2.305 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.454 -10.962 1.359 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.197 -12.712 0.313 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.904 -13.918 1.370 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.948 -13.971 -0.756 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.074 -13.425 0.392 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.342 -12.322 -0.671 1.00 21.93 H new ATOM 190 N THR A 12 -3.426 -11.153 4.667 1.00 9.63 N ATOM 191 CA THR A 12 -2.037 -10.909 4.312 1.00 9.85 C ATOM 192 C THR A 12 -1.847 -11.116 2.794 1.00 11.66 C ATOM 193 O THR A 12 -1.776 -12.257 2.331 1.00 12.33 O ATOM 194 CB THR A 12 -1.040 -11.787 5.024 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.257 -11.811 6.429 1.00 10.91 O ATOM 196 CG2 THR A 12 0.403 -11.228 4.795 1.00 9.63 C ATOM 0 H THR A 12 -3.654 -12.146 4.721 1.00 9.63 H new ATOM 0 HA THR A 12 -1.839 -9.883 4.622 1.00 9.85 H new ATOM 0 HB THR A 12 -1.158 -12.793 4.621 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.592 -12.392 6.853 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.125 -11.862 5.310 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.624 -11.218 3.728 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.467 -10.213 5.188 1.00 9.63 H new ATOM 204 N ILE A 13 -1.675 -10.025 2.035 1.00 10.42 N ATOM 205 CA ILE A 13 -1.388 -10.046 0.606 1.00 11.84 C ATOM 206 C ILE A 13 0.081 -9.731 0.519 1.00 10.55 C ATOM 207 O ILE A 13 0.508 -8.710 1.092 1.00 11.92 O ATOM 208 CB ILE A 13 -2.165 -9.078 -0.308 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.672 -9.190 -0.176 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.860 -9.286 -1.811 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.362 -8.188 0.818 1.00 16.46 C ATOM 0 H ILE A 13 -1.735 -9.080 2.415 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.702 -11.019 0.229 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.823 -8.101 0.032 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.113 -9.050 -1.163 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.913 -10.205 0.140 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.438 -8.575 -2.401 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.797 -9.129 -1.992 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.131 -10.302 -2.100 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.437 -8.366 0.826 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.962 -8.337 1.821 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.166 -7.165 0.498 1.00 16.46 H new ATOM 223 N THR A 14 0.855 -10.584 -0.226 1.00 9.39 N ATOM 224 CA THR A 14 2.284 -10.413 -0.378 1.00 9.63 C ATOM 225 C THR A 14 2.563 -10.034 -1.823 1.00 11.20 C ATOM 226 O THR A 14 1.997 -10.686 -2.740 1.00 11.63 O ATOM 227 CB THR A 14 3.078 -11.685 0.096 1.00 10.38 C ATOM 228 OG1 THR A 14 2.672 -12.232 1.357 1.00 16.30 O ATOM 229 CG2 THR A 14 4.569 -11.399 0.162 1.00 11.66 C ATOM 0 H THR A 14 0.481 -11.393 -0.722 1.00 9.39 H new ATOM 0 HA THR A 14 2.638 -9.609 0.268 1.00 9.63 H new ATOM 0 HB THR A 14 2.843 -12.434 -0.661 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.220 -13.017 1.565 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.097 -12.294 0.492 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.928 -11.110 -0.826 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.753 -10.588 0.867 1.00 11.66 H new ATOM 237 N LEU A 15 3.341 -8.996 -2.084 1.00 8.29 N ATOM 238 CA LEU A 15 3.573 -8.373 -3.401 1.00 9.03 C ATOM 239 C LEU A 15 5.123 -8.459 -3.702 1.00 8.59 C ATOM 240 O LEU A 15 5.903 -7.995 -2.889 1.00 7.79 O ATOM 241 CB LEU A 15 3.136 -6.911 -3.403 1.00 11.08 C ATOM 242 CG LEU A 15 1.628 -6.777 -3.210 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.265 -5.317 -3.178 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.813 -7.514 -4.330 1.00 15.27 C ATOM 0 H LEU A 15 3.865 -8.528 -1.344 1.00 8.29 H new ATOM 0 HA LEU A 15 2.991 -8.895 -4.161 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.655 -6.374 -2.609 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.426 -6.445 -4.345 1.00 11.08 H new ATOM 0 HG LEU A 15 1.366 -7.253 -2.265 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.189 -5.213 -3.040 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.785 -4.831 -2.353 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.558 -4.849 -4.118 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.254 -7.388 -4.146 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.066 -7.091 -5.302 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.060 -8.576 -4.321 1.00 15.27 H new ATOM 256 N GLU A 16 5.620 -8.977 -4.860 1.00 11.04 N ATOM 257 CA GLU A 16 6.871 -8.633 -5.414 1.00 11.50 C ATOM 258 C GLU A 16 6.932 -7.191 -5.943 1.00 10.13 C ATOM 259 O GLU A 16 6.304 -6.738 -6.938 1.00 9.83 O ATOM 260 CB GLU A 16 7.222 -9.654 -6.616 1.00 17.22 C ATOM 261 CG GLU A 16 8.714 -9.459 -7.035 1.00 23.33 C ATOM 262 CD GLU A 16 9.734 -9.839 -5.968 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.501 -10.929 -5.382 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.743 -9.140 -5.711 1.00 28.86 O ATOM 0 H GLU A 16 5.111 -9.663 -5.417 1.00 11.04 H new ATOM 0 HA GLU A 16 7.601 -8.705 -4.608 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.053 -10.682 -6.297 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.566 -9.472 -7.467 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.906 -10.053 -7.929 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.866 -8.415 -7.307 1.00 23.33 H new ATOM 271 N VAL A 17 7.739 -6.377 -5.255 1.00 8.99 N ATOM 272 CA VAL A 17 7.976 -4.977 -5.481 1.00 8.85 C ATOM 273 C VAL A 17 9.405 -4.738 -5.809 1.00 8.04 C ATOM 274 O VAL A 17 10.223 -5.525 -5.349 1.00 8.99 O ATOM 275 CB VAL A 17 7.332 -4.018 -4.469 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.805 -4.246 -4.352 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.076 -4.248 -3.070 1.00 10.54 C ATOM 0 H VAL A 17 8.280 -6.725 -4.464 1.00 8.99 H new ATOM 0 HA VAL A 17 7.412 -4.696 -6.370 1.00 8.85 H new ATOM 0 HB VAL A 17 7.447 -2.985 -4.797 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.387 -3.548 -3.626 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.337 -4.083 -5.323 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.614 -5.268 -4.024 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.649 -3.585 -2.318 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.947 -5.284 -2.755 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.138 -4.032 -3.183 1.00 10.54 H new ATOM 287 N GLU A 18 9.748 -3.716 -6.562 1.00 7.29 N ATOM 288 CA GLU A 18 11.016 -3.092 -6.538 1.00 7.08 C ATOM 289 C GLU A 18 10.931 -1.979 -5.527 1.00 6.45 C ATOM 290 O GLU A 18 9.841 -1.475 -5.270 1.00 5.28 O ATOM 291 CB GLU A 18 11.452 -2.513 -7.969 1.00 10.28 C ATOM 292 CG GLU A 18 11.674 -3.623 -9.020 1.00 12.65 C ATOM 293 CD GLU A 18 12.081 -3.077 -10.367 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.271 -2.591 -10.445 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.329 -3.193 -11.388 1.00 18.17 O ATOM 0 H GLU A 18 9.107 -3.291 -7.233 1.00 7.29 H new ATOM 0 HA GLU A 18 11.776 -3.827 -6.273 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.685 -1.827 -8.328 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.369 -1.935 -7.858 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.443 -4.307 -8.663 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.757 -4.203 -9.129 1.00 12.65 H new ATOM 302 N PRO A 19 12.013 -1.552 -4.901 1.00 7.24 N ATOM 303 CA PRO A 19 11.992 -0.364 -4.054 1.00 7.07 C ATOM 304 C PRO A 19 11.638 0.946 -4.797 1.00 6.65 C ATOM 305 O PRO A 19 11.254 1.961 -4.215 1.00 6.37 O ATOM 306 CB PRO A 19 13.366 -0.441 -3.379 1.00 7.61 C ATOM 307 CG PRO A 19 14.231 -1.193 -4.425 1.00 8.16 C ATOM 308 CD PRO A 19 13.285 -2.175 -4.993 1.00 7.49 C ATOM 0 HA PRO A 19 11.186 -0.343 -3.321 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.765 0.550 -3.164 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.320 -0.979 -2.432 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.619 -0.518 -5.188 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.090 -1.680 -3.963 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.535 -2.412 -6.027 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.307 -3.112 -4.437 1.00 7.49 H new ATOM 316 N SER A 20 11.767 0.940 -6.146 1.00 6.80 N ATOM 317 CA SER A 20 11.683 2.123 -6.972 1.00 6.28 C ATOM 318 C SER A 20 10.327 2.305 -7.586 1.00 8.45 C ATOM 319 O SER A 20 10.104 3.271 -8.281 1.00 7.26 O ATOM 320 CB SER A 20 12.761 2.191 -8.108 1.00 8.57 C ATOM 321 OG SER A 20 12.787 0.975 -8.855 1.00 11.13 O ATOM 0 H SER A 20 11.935 0.087 -6.680 1.00 6.80 H new ATOM 0 HA SER A 20 11.880 2.936 -6.273 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.543 3.027 -8.773 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.743 2.377 -7.673 1.00 8.57 H new ATOM 0 HG SER A 20 13.465 1.039 -9.560 1.00 11.13 H new ATOM 327 N ASP A 21 9.393 1.338 -7.356 1.00 7.50 N ATOM 328 CA ASP A 21 7.962 1.450 -7.677 1.00 7.70 C ATOM 329 C ASP A 21 7.239 2.447 -6.749 1.00 7.08 C ATOM 330 O ASP A 21 7.590 2.704 -5.567 1.00 8.11 O ATOM 331 CB ASP A 21 7.339 0.048 -7.551 1.00 11.00 C ATOM 332 CG ASP A 21 7.956 -1.020 -8.427 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.571 -0.732 -9.482 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.707 -2.227 -8.118 1.00 14.36 O ATOM 0 H ASP A 21 9.633 0.442 -6.932 1.00 7.50 H new ATOM 0 HA ASP A 21 7.850 1.833 -8.691 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.413 -0.272 -6.512 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.277 0.119 -7.787 1.00 11.00 H new ATOM 339 N THR A 22 6.244 3.138 -7.400 1.00 5.37 N ATOM 340 CA THR A 22 5.417 4.164 -6.720 1.00 6.01 C ATOM 341 C THR A 22 4.372 3.419 -5.869 1.00 8.01 C ATOM 342 O THR A 22 3.918 2.298 -6.133 1.00 8.11 O ATOM 343 CB THR A 22 4.669 5.119 -7.650 1.00 8.92 C ATOM 344 OG1 THR A 22 3.803 4.525 -8.614 1.00 10.22 O ATOM 345 CG2 THR A 22 5.731 6.012 -8.333 1.00 9.65 C ATOM 0 H THR A 22 6.008 2.996 -8.382 1.00 5.37 H new ATOM 0 HA THR A 22 6.103 4.783 -6.142 1.00 6.01 H new ATOM 0 HB THR A 22 3.975 5.685 -7.028 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.379 5.228 -9.150 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.238 6.711 -9.008 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.282 6.567 -7.574 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.422 5.387 -8.899 1.00 9.65 H new ATOM 353 N ILE A 23 3.763 4.135 -4.861 1.00 8.32 N ATOM 354 CA ILE A 23 2.687 3.707 -4.001 1.00 9.92 C ATOM 355 C ILE A 23 1.384 3.425 -4.808 1.00 10.01 C ATOM 356 O ILE A 23 0.595 2.544 -4.519 1.00 8.71 O ATOM 357 CB ILE A 23 2.450 4.609 -2.840 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.726 4.604 -1.908 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.193 4.288 -2.005 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.864 3.286 -1.137 1.00 12.30 C ATOM 0 H ILE A 23 4.059 5.087 -4.644 1.00 8.32 H new ATOM 0 HA ILE A 23 3.013 2.763 -3.564 1.00 9.92 H new ATOM 0 HB ILE A 23 2.266 5.596 -3.265 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.618 4.766 -2.513 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.664 5.433 -1.203 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.110 5.001 -1.184 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.308 4.358 -2.638 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.272 3.278 -1.602 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.754 3.324 -0.508 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.984 3.136 -0.512 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.953 2.460 -1.842 1.00 12.30 H new ATOM 372 N GLU A 24 1.164 4.177 -5.916 1.00 9.54 N ATOM 373 CA GLU A 24 0.129 3.966 -6.892 1.00 11.81 C ATOM 374 C GLU A 24 0.175 2.570 -7.494 1.00 11.14 C ATOM 375 O GLU A 24 -0.820 1.958 -7.810 1.00 10.62 O ATOM 376 CB GLU A 24 0.244 5.034 -7.991 1.00 19.24 C ATOM 377 CG GLU A 24 -0.858 4.877 -9.075 1.00 27.76 C ATOM 378 CD GLU A 24 -0.839 6.112 -9.951 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.088 6.299 -10.755 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.810 6.869 -9.732 1.00 34.80 O ATOM 0 H GLU A 24 1.748 4.982 -6.140 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.833 4.055 -6.388 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.172 6.025 -7.542 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.226 4.967 -8.460 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.678 3.984 -9.673 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.836 4.757 -8.609 1.00 27.76 H new ATOM 387 N ASN A 25 1.439 2.024 -7.615 1.00 9.43 N ATOM 388 CA ASN A 25 1.506 0.654 -8.069 1.00 10.96 C ATOM 389 C ASN A 25 1.173 -0.403 -7.005 1.00 9.68 C ATOM 390 O ASN A 25 0.643 -1.452 -7.341 1.00 9.33 O ATOM 391 CB ASN A 25 2.911 0.372 -8.529 1.00 16.78 C ATOM 392 CG ASN A 25 3.105 0.884 -9.985 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.018 0.089 -10.912 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.310 2.226 -10.253 1.00 24.70 N ATOM 0 H ASN A 25 2.325 2.489 -7.417 1.00 9.43 H new ATOM 0 HA ASN A 25 0.755 0.572 -8.855 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.625 0.859 -7.865 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.110 -0.699 -8.481 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.388 2.547 -11.218 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.383 2.894 -9.486 1.00 24.70 H new ATOM 401 N VAL A 26 1.432 -0.043 -5.762 1.00 6.52 N ATOM 402 CA VAL A 26 0.965 -0.849 -4.658 1.00 5.53 C ATOM 403 C VAL A 26 -0.542 -0.928 -4.621 1.00 4.42 C ATOM 404 O VAL A 26 -1.147 -1.990 -4.513 1.00 3.40 O ATOM 405 CB VAL A 26 1.556 -0.468 -3.359 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.216 -1.529 -2.296 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.070 -0.359 -3.567 1.00 8.12 C ATOM 0 H VAL A 26 1.956 0.791 -5.497 1.00 6.52 H new ATOM 0 HA VAL A 26 1.329 -1.860 -4.843 1.00 5.53 H new ATOM 0 HB VAL A 26 1.157 0.483 -3.006 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.655 -1.241 -1.341 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.134 -1.604 -2.190 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.618 -2.494 -2.604 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.547 -0.078 -2.628 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.462 -1.320 -3.900 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.280 0.399 -4.321 1.00 8.12 H new ATOM 417 N LYS A 27 -1.251 0.236 -4.826 1.00 2.64 N ATOM 418 CA LYS A 27 -2.675 0.247 -4.898 1.00 4.14 C ATOM 419 C LYS A 27 -3.295 -0.498 -6.052 1.00 5.58 C ATOM 420 O LYS A 27 -4.217 -1.302 -5.881 1.00 4.11 O ATOM 421 CB LYS A 27 -3.234 1.648 -4.797 1.00 3.97 C ATOM 422 CG LYS A 27 -2.747 2.384 -3.545 1.00 7.45 C ATOM 423 CD LYS A 27 -3.562 3.657 -3.278 1.00 9.02 C ATOM 424 CE LYS A 27 -3.173 4.358 -2.067 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.801 5.673 -2.035 1.00 15.47 N ATOM 0 H LYS A 27 -0.818 1.153 -4.938 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.970 -0.328 -4.020 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.947 2.215 -5.683 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.323 1.602 -4.787 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.817 1.720 -2.683 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.695 2.644 -3.663 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.454 4.331 -4.128 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.618 3.394 -3.212 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.470 3.782 -1.191 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.089 4.462 -2.028 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.243 6.310 -1.431 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.845 6.060 -2.999 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.764 5.589 -1.651 1.00 15.47 H new ATOM 439 N ALA A 28 -2.712 -0.282 -7.254 1.00 6.61 N ATOM 440 CA ALA A 28 -2.991 -1.073 -8.451 1.00 7.74 C ATOM 441 C ALA A 28 -2.706 -2.574 -8.422 1.00 9.17 C ATOM 442 O ALA A 28 -3.475 -3.378 -8.901 1.00 11.45 O ATOM 443 CB ALA A 28 -1.964 -0.524 -9.541 1.00 7.68 C ATOM 0 H ALA A 28 -2.028 0.458 -7.410 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.064 -0.971 -8.613 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.103 -1.065 -10.477 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.142 0.539 -9.706 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.944 -0.670 -9.186 1.00 7.68 H new ATOM 449 N LYS A 29 -1.607 -3.010 -7.729 1.00 8.96 N ATOM 450 CA LYS A 29 -1.474 -4.412 -7.311 1.00 7.90 C ATOM 451 C LYS A 29 -2.626 -4.944 -6.482 1.00 6.92 C ATOM 452 O LYS A 29 -3.105 -6.030 -6.669 1.00 6.87 O ATOM 453 CB LYS A 29 -0.127 -4.574 -6.633 1.00 10.28 C ATOM 454 CG LYS A 29 1.052 -4.712 -7.585 1.00 14.94 C ATOM 455 CD LYS A 29 2.437 -4.636 -6.889 1.00 19.69 C ATOM 456 CE LYS A 29 3.590 -4.632 -7.835 1.00 22.63 C ATOM 457 NZ LYS A 29 3.730 -5.926 -8.470 1.00 24.98 N ATOM 0 H LYS A 29 -0.825 -2.412 -7.461 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.521 -5.036 -8.203 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.045 -3.714 -5.986 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.162 -5.454 -5.990 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.972 -5.664 -8.110 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.992 -3.926 -8.338 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.477 -3.733 -6.279 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.539 -5.483 -6.211 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.443 -3.862 -8.593 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.506 -4.382 -7.300 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.613 -6.375 -8.153 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.923 -6.529 -8.211 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.755 -5.805 -9.503 1.00 24.98 H new ATOM 471 N ILE A 30 -3.062 -4.139 -5.491 1.00 4.57 N ATOM 472 CA ILE A 30 -4.084 -4.573 -4.586 1.00 5.58 C ATOM 473 C ILE A 30 -5.442 -4.708 -5.283 1.00 7.26 C ATOM 474 O ILE A 30 -6.273 -5.610 -5.001 1.00 9.46 O ATOM 475 CB ILE A 30 -4.023 -3.759 -3.254 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.842 -4.208 -2.355 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.359 -3.955 -2.527 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.728 -5.718 -1.957 1.00 2.00 C ATOM 0 H ILE A 30 -2.710 -3.197 -5.318 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.898 -5.597 -4.261 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.856 -2.706 -3.480 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.918 -3.930 -2.861 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.889 -3.627 -1.434 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.349 -3.398 -1.590 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.172 -3.592 -3.156 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.507 -5.014 -2.317 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.849 -5.863 -1.328 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.621 -6.018 -1.408 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.634 -6.325 -2.857 1.00 2.00 H new ATOM 490 N GLN A 31 -5.731 -3.763 -6.252 1.00 7.06 N ATOM 491 CA GLN A 31 -6.821 -3.840 -7.221 1.00 8.67 C ATOM 492 C GLN A 31 -6.753 -5.075 -8.159 1.00 10.90 C ATOM 493 O GLN A 31 -7.730 -5.786 -8.426 1.00 9.63 O ATOM 494 CB GLN A 31 -7.071 -2.483 -8.075 1.00 9.12 C ATOM 495 CG GLN A 31 -8.345 -2.450 -8.811 1.00 10.76 C ATOM 496 CD GLN A 31 -8.466 -1.323 -9.764 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.506 -0.873 -10.400 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.689 -0.815 -9.963 1.00 14.76 N ATOM 0 H GLN A 31 -5.176 -2.913 -6.357 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.694 -3.968 -6.580 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.036 -1.630 -7.397 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.253 -2.360 -8.785 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.461 -3.387 -9.356 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.164 -2.395 -8.094 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.485 -1.182 -9.441 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.825 -0.061 -10.636 1.00 14.76 H new ATOM 507 N ASP A 32 -5.528 -5.461 -8.609 1.00 10.93 N ATOM 508 CA ASP A 32 -5.332 -6.735 -9.267 1.00 14.01 C ATOM 509 C ASP A 32 -5.597 -7.993 -8.390 1.00 14.04 C ATOM 510 O ASP A 32 -6.249 -8.937 -8.738 1.00 13.39 O ATOM 511 CB ASP A 32 -3.957 -6.779 -9.923 1.00 18.01 C ATOM 512 CG ASP A 32 -4.010 -7.731 -11.127 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.748 -7.417 -12.070 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.230 -8.719 -11.210 1.00 25.17 O ATOM 0 H ASP A 32 -4.683 -4.897 -8.518 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.107 -6.791 -10.031 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.661 -5.781 -10.245 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.208 -7.118 -9.207 1.00 18.01 H new ATOM 519 N LYS A 33 -4.954 -8.029 -7.163 1.00 14.22 N ATOM 520 CA LYS A 33 -4.957 -9.210 -6.240 1.00 14.00 C ATOM 521 C LYS A 33 -6.380 -9.375 -5.521 1.00 12.37 C ATOM 522 O LYS A 33 -6.981 -10.452 -5.512 1.00 12.17 O ATOM 523 CB LYS A 33 -3.852 -8.935 -5.206 1.00 18.62 C ATOM 524 CG LYS A 33 -2.446 -9.074 -5.876 1.00 24.00 C ATOM 525 CD LYS A 33 -2.093 -10.530 -6.159 1.00 27.61 C ATOM 526 CE LYS A 33 -0.814 -10.730 -6.892 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.378 -12.134 -6.812 1.00 30.06 N ATOM 0 H LYS A 33 -4.424 -7.237 -6.798 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.777 -10.138 -6.783 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.970 -7.933 -4.793 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.938 -9.634 -4.374 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.430 -8.509 -6.808 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.689 -8.637 -5.225 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.041 -11.067 -5.212 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.901 -10.980 -6.737 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.939 -10.443 -7.936 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.045 -10.081 -6.473 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.516 -12.250 -7.330 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.237 -12.398 -5.816 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.104 -12.748 -7.233 1.00 30.06 H new ATOM 541 N GLU A 34 -6.965 -8.316 -4.975 1.00 10.11 N ATOM 542 CA GLU A 34 -8.118 -8.340 -4.158 1.00 10.07 C ATOM 543 C GLU A 34 -9.247 -7.444 -4.588 1.00 9.32 C ATOM 544 O GLU A 34 -10.189 -7.345 -3.801 1.00 11.61 O ATOM 545 CB GLU A 34 -7.729 -8.033 -2.626 1.00 14.77 C ATOM 546 CG GLU A 34 -6.622 -8.894 -1.972 1.00 18.75 C ATOM 547 CD GLU A 34 -7.077 -10.341 -1.677 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.231 -10.639 -1.291 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.245 -11.243 -1.925 1.00 25.19 O ATOM 0 H GLU A 34 -6.606 -7.372 -5.114 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.505 -9.353 -4.268 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.422 -6.989 -2.562 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.632 -8.137 -2.025 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.753 -8.919 -2.630 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.304 -8.422 -1.042 1.00 18.75 H new ATOM 556 N GLY A 35 -9.129 -6.719 -5.763 1.00 7.22 N ATOM 557 CA GLY A 35 -10.252 -6.129 -6.377 1.00 6.29 C ATOM 558 C GLY A 35 -10.695 -4.801 -5.907 1.00 6.93 C ATOM 559 O GLY A 35 -11.643 -4.215 -6.394 1.00 7.41 O ATOM 0 H GLY A 35 -8.248 -6.565 -6.253 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.044 -6.051 -7.444 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.090 -6.817 -6.266 1.00 6.29 H new ATOM 563 N ILE A 36 -9.989 -4.230 -4.928 1.00 5.86 N ATOM 564 CA ILE A 36 -10.390 -2.964 -4.219 1.00 6.07 C ATOM 565 C ILE A 36 -9.995 -1.691 -5.036 1.00 6.36 C ATOM 566 O ILE A 36 -8.806 -1.536 -5.255 1.00 6.18 O ATOM 567 CB ILE A 36 -9.656 -2.859 -2.882 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.739 -4.123 -2.004 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.204 -1.607 -2.093 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.808 -4.026 -0.820 1.00 9.49 C ATOM 0 H ILE A 36 -9.111 -4.620 -4.585 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.471 -3.009 -4.090 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.598 -2.744 -3.116 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.762 -4.260 -1.655 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.485 -5.000 -2.599 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.686 -1.524 -1.137 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.032 -0.704 -2.679 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.273 -1.727 -1.917 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.888 -4.932 -0.219 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.782 -3.914 -1.172 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.080 -3.162 -0.213 1.00 9.49 H new ATOM 582 N PRO A 37 -10.905 -0.774 -5.381 1.00 8.65 N ATOM 583 CA PRO A 37 -10.604 0.469 -5.977 1.00 9.18 C ATOM 584 C PRO A 37 -9.513 1.265 -5.202 1.00 9.85 C ATOM 585 O PRO A 37 -9.644 1.314 -3.975 1.00 8.51 O ATOM 586 CB PRO A 37 -11.987 1.236 -6.188 1.00 11.42 C ATOM 587 CG PRO A 37 -13.042 0.098 -6.058 1.00 9.27 C ATOM 588 CD PRO A 37 -12.355 -0.869 -5.125 1.00 8.33 C ATOM 0 HA PRO A 37 -10.135 0.332 -6.951 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.136 2.012 -5.438 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.035 1.721 -7.163 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.984 0.461 -5.647 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.270 -0.358 -7.021 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.578 -0.625 -4.086 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.709 -1.885 -5.297 1.00 8.33 H new ATOM 596 N PRO A 38 -8.484 1.789 -5.807 1.00 8.71 N ATOM 597 CA PRO A 38 -7.493 2.623 -5.167 1.00 9.08 C ATOM 598 C PRO A 38 -8.051 3.885 -4.573 1.00 9.28 C ATOM 599 O PRO A 38 -7.485 4.473 -3.680 1.00 6.50 O ATOM 600 CB PRO A 38 -6.576 2.917 -6.341 1.00 10.31 C ATOM 601 CG PRO A 38 -6.586 1.685 -7.238 1.00 10.81 C ATOM 602 CD PRO A 38 -8.034 1.388 -7.182 1.00 12.00 C ATOM 0 HA PRO A 38 -7.019 2.146 -4.309 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.920 3.795 -6.888 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.565 3.133 -5.995 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.235 1.894 -8.249 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.972 0.873 -6.849 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.576 1.943 -7.948 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.223 0.330 -7.361 1.00 12.00 H new ATOM 610 N ASP A 39 -9.259 4.365 -4.978 1.00 11.20 N ATOM 611 CA ASP A 39 -9.938 5.447 -4.286 1.00 14.96 C ATOM 612 C ASP A 39 -10.440 5.075 -2.914 1.00 13.99 C ATOM 613 O ASP A 39 -10.916 5.882 -2.125 1.00 13.75 O ATOM 614 CB ASP A 39 -11.188 5.994 -5.112 1.00 24.16 C ATOM 615 CG ASP A 39 -10.828 6.672 -6.435 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.070 7.644 -6.285 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.326 6.342 -7.526 1.00 35.55 O ATOM 0 H ASP A 39 -9.767 4.004 -5.785 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.170 6.214 -4.187 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.864 5.163 -5.316 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.734 6.704 -4.491 1.00 24.16 H new ATOM 622 N GLN A 40 -10.325 3.765 -2.606 1.00 11.60 N ATOM 623 CA GLN A 40 -10.798 3.240 -1.312 1.00 10.76 C ATOM 624 C GLN A 40 -9.670 2.741 -0.447 1.00 8.01 C ATOM 625 O GLN A 40 -9.846 1.952 0.492 1.00 8.96 O ATOM 626 CB GLN A 40 -11.907 2.062 -1.369 1.00 11.14 C ATOM 627 CG GLN A 40 -13.216 2.493 -2.119 1.00 14.85 C ATOM 628 CD GLN A 40 -14.407 1.513 -2.136 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.214 0.318 -1.963 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.599 2.063 -2.186 1.00 18.16 N ATOM 0 H GLN A 40 -9.916 3.065 -3.225 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.280 4.121 -0.888 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.480 1.191 -1.866 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.159 1.758 -0.353 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.561 3.427 -1.675 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.950 2.710 -3.153 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.691 3.068 -2.333 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.432 1.485 -2.077 1.00 18.16 H new ATOM 639 N GLN A 41 -8.392 3.034 -0.787 1.00 6.52 N ATOM 640 CA GLN A 41 -7.176 2.444 -0.142 1.00 3.87 C ATOM 641 C GLN A 41 -6.415 3.668 0.399 1.00 4.79 C ATOM 642 O GLN A 41 -5.998 4.589 -0.305 1.00 6.34 O ATOM 643 CB GLN A 41 -6.309 1.739 -1.188 1.00 4.20 C ATOM 644 CG GLN A 41 -6.968 0.481 -1.788 1.00 3.20 C ATOM 645 CD GLN A 41 -6.024 -0.181 -2.826 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.871 -0.484 -2.606 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.594 -0.604 -4.023 1.00 7.13 N ATOM 0 H GLN A 41 -8.165 3.697 -1.528 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.426 1.711 0.625 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.083 2.439 -1.992 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.359 1.459 -0.732 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.201 -0.229 -0.994 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.912 0.749 -2.264 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.562 -0.366 -4.239 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -6.044 -1.152 -4.684 1.00 7.13 H new ATOM 656 N ARG A 42 -6.198 3.650 1.737 1.00 5.73 N ATOM 657 CA ARG A 42 -5.194 4.416 2.346 1.00 6.97 C ATOM 658 C ARG A 42 -4.121 3.408 2.814 1.00 7.15 C ATOM 659 O ARG A 42 -4.492 2.210 2.923 1.00 7.33 O ATOM 660 CB ARG A 42 -5.683 5.198 3.612 1.00 13.23 C ATOM 661 CG ARG A 42 -6.557 6.362 3.182 1.00 21.27 C ATOM 662 CD ARG A 42 -6.763 7.252 4.360 1.00 26.14 C ATOM 663 NE ARG A 42 -7.405 8.476 3.829 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.645 9.501 4.709 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.299 9.543 5.999 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.286 10.542 4.297 1.00 36.39 N ATOM 0 H ARG A 42 -6.743 3.085 2.389 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.841 5.157 1.629 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.243 4.533 4.270 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.827 5.562 4.180 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.084 6.912 2.369 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.514 6.000 2.807 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.394 6.772 5.108 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.815 7.486 4.845 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.660 8.554 2.844 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.804 8.757 6.420 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.530 10.361 6.563 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.606 10.594 3.330 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.473 11.313 4.938 1.00 36.39 H new ATOM 680 N LEU A 43 -2.837 3.775 2.890 1.00 4.65 N ATOM 681 CA LEU A 43 -1.749 2.898 3.265 1.00 3.51 C ATOM 682 C LEU A 43 -0.984 3.521 4.380 1.00 5.56 C ATOM 683 O LEU A 43 -0.651 4.691 4.363 1.00 4.19 O ATOM 684 CB LEU A 43 -0.687 2.586 2.132 1.00 3.74 C ATOM 685 CG LEU A 43 -1.103 1.588 1.082 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.069 1.509 -0.021 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.310 0.184 1.707 1.00 6.41 C ATOM 0 H LEU A 43 -2.528 4.725 2.683 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.240 1.959 3.521 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.434 3.522 1.633 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.224 2.222 2.608 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.048 1.926 0.657 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.389 0.783 -0.768 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.039 2.488 -0.489 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.888 1.200 0.399 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.610 -0.519 0.930 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.378 -0.153 2.162 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.088 0.236 2.469 1.00 6.41 H new ATOM 699 N ILE A 44 -0.798 2.789 5.499 1.00 4.58 N ATOM 700 CA ILE A 44 -0.237 3.345 6.719 1.00 5.55 C ATOM 701 C ILE A 44 0.956 2.566 7.129 1.00 5.46 C ATOM 702 O ILE A 44 0.871 1.325 7.299 1.00 6.04 O ATOM 703 CB ILE A 44 -1.266 3.464 7.859 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.528 4.186 7.334 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.515 4.159 9.037 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.623 4.483 8.362 1.00 13.90 C ATOM 0 H ILE A 44 -1.036 1.800 5.568 1.00 4.58 H new ATOM 0 HA ILE A 44 0.070 4.368 6.501 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.646 2.512 8.229 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.219 5.129 6.883 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.962 3.580 6.539 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.193 4.274 9.883 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.337 3.549 9.336 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.164 5.140 8.717 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.454 4.990 7.872 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.975 3.548 8.799 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.220 5.122 9.148 1.00 13.90 H new ATOM 718 N PHE A 45 2.106 3.198 7.243 1.00 6.75 N ATOM 719 CA PHE A 45 3.428 2.611 7.464 1.00 4.70 C ATOM 720 C PHE A 45 4.164 3.395 8.548 1.00 6.34 C ATOM 721 O PHE A 45 4.451 4.596 8.362 1.00 5.45 O ATOM 722 CB PHE A 45 4.244 2.558 6.167 1.00 5.51 C ATOM 723 CG PHE A 45 5.623 2.048 6.250 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.884 0.706 6.528 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.730 2.891 6.132 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.147 0.176 6.509 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.022 2.424 6.079 1.00 6.64 C ATOM 728 CZ PHE A 45 8.211 1.037 6.254 1.00 6.84 C ATOM 0 H PHE A 45 2.153 4.215 7.180 1.00 6.75 H new ATOM 0 HA PHE A 45 3.299 1.582 7.800 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.700 1.940 5.453 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.283 3.566 5.753 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.055 0.057 6.768 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.564 3.957 6.080 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.312 -0.876 6.686 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.856 3.090 5.911 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.210 0.631 6.188 1.00 6.84 H new ATOM 738 N ALA A 46 4.476 2.622 9.658 1.00 6.53 N ATOM 739 CA ALA A 46 5.010 3.174 10.872 1.00 7.15 C ATOM 740 C ALA A 46 4.272 4.458 11.337 1.00 9.00 C ATOM 741 O ALA A 46 4.959 5.431 11.691 1.00 11.15 O ATOM 742 CB ALA A 46 6.625 3.342 10.847 1.00 8.99 C ATOM 0 H ALA A 46 4.348 1.611 9.688 1.00 6.53 H new ATOM 0 HA ALA A 46 4.808 2.427 11.639 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.962 3.764 11.794 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.090 2.367 10.698 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.909 4.008 10.032 1.00 8.99 H new ATOM 748 N GLY A 47 2.926 4.503 11.291 1.00 9.35 N ATOM 749 CA GLY A 47 2.087 5.572 11.851 1.00 11.68 C ATOM 750 C GLY A 47 1.719 6.651 10.877 1.00 11.14 C ATOM 751 O GLY A 47 0.978 7.562 11.217 1.00 13.93 O ATOM 0 H GLY A 47 2.377 3.768 10.846 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.172 5.129 12.245 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.611 6.024 12.693 1.00 11.68 H new ATOM 755 N LYS A 48 2.266 6.584 9.597 1.00 10.47 N ATOM 756 CA LYS A 48 1.935 7.669 8.729 1.00 8.82 C ATOM 757 C LYS A 48 1.326 7.212 7.458 1.00 7.68 C ATOM 758 O LYS A 48 1.709 6.138 7.006 1.00 6.47 O ATOM 759 CB LYS A 48 3.246 8.432 8.358 1.00 9.74 C ATOM 760 CG LYS A 48 4.130 8.667 9.611 1.00 14.14 C ATOM 761 CD LYS A 48 5.439 9.420 9.291 1.00 16.32 C ATOM 762 CE LYS A 48 5.187 10.647 8.457 1.00 20.04 C ATOM 763 NZ LYS A 48 6.356 11.561 8.489 1.00 23.92 N ATOM 0 H LYS A 48 2.869 5.851 9.223 1.00 10.47 H new ATOM 0 HA LYS A 48 1.219 8.298 9.258 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.805 7.861 7.617 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.996 9.389 7.901 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.562 9.234 10.349 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.371 7.706 10.064 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.930 9.707 10.221 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.121 8.755 8.762 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.977 10.355 7.428 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.304 11.167 8.827 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.157 12.399 7.906 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.539 11.856 9.469 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.192 11.069 8.114 1.00 23.92 H new ATOM 777 N GLN A 49 0.254 7.871 7.071 1.00 8.89 N ATOM 778 CA GLN A 49 -0.363 7.555 5.828 1.00 7.18 C ATOM 779 C GLN A 49 0.347 8.013 4.618 1.00 8.23 C ATOM 780 O GLN A 49 1.003 9.074 4.655 1.00 9.70 O ATOM 781 CB GLN A 49 -1.849 7.931 5.849 1.00 11.67 C ATOM 782 CG GLN A 49 -2.043 9.423 5.883 1.00 15.82 C ATOM 783 CD GLN A 49 -3.537 9.855 5.908 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.283 9.717 4.929 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.059 10.444 7.062 1.00 20.67 N ATOM 0 H GLN A 49 -0.194 8.618 7.601 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.287 6.472 5.734 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.341 7.520 4.968 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.326 7.482 6.720 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.542 9.826 6.763 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.560 9.864 5.011 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.467 10.570 7.883 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.032 10.748 7.084 1.00 20.67 H new ATOM 794 N LEU A 50 0.230 7.289 3.473 1.00 6.51 N ATOM 795 CA LEU A 50 1.196 7.506 2.417 1.00 7.41 C ATOM 796 C LEU A 50 0.498 8.149 1.190 1.00 8.27 C ATOM 797 O LEU A 50 -0.680 7.898 0.983 1.00 8.34 O ATOM 798 CB LEU A 50 1.718 6.162 1.930 1.00 7.13 C ATOM 799 CG LEU A 50 2.547 5.377 2.973 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.221 4.207 2.271 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.668 6.189 3.677 1.00 9.11 C ATOM 0 H LEU A 50 -0.490 6.592 3.283 1.00 6.51 H new ATOM 0 HA LEU A 50 1.991 8.141 2.809 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.872 5.548 1.622 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.333 6.325 1.045 1.00 7.13 H new ATOM 0 HG LEU A 50 1.836 5.081 3.745 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.811 3.641 2.992 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.462 3.558 1.834 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.874 4.583 1.483 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.189 5.548 4.388 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.375 6.555 2.932 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.228 7.035 4.205 1.00 9.11 H new ATOM 813 N GLU A 51 1.217 8.848 0.324 1.00 9.43 N ATOM 814 CA GLU A 51 0.733 9.293 -1.002 1.00 11.90 C ATOM 815 C GLU A 51 1.235 8.457 -2.126 1.00 11.49 C ATOM 816 O GLU A 51 2.340 7.905 -2.061 1.00 9.88 O ATOM 817 CB GLU A 51 1.178 10.693 -1.290 1.00 16.56 C ATOM 818 CG GLU A 51 0.622 11.846 -0.417 1.00 26.06 C ATOM 819 CD GLU A 51 -0.775 12.211 -0.824 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.176 12.507 -1.973 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.615 12.241 0.125 1.00 33.44 O ATOM 0 H GLU A 51 2.177 9.135 0.515 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.352 9.211 -0.944 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.265 10.716 -1.214 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.926 10.913 -2.327 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.632 11.549 0.632 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.269 12.718 -0.507 1.00 26.06 H new ATOM 828 N ASP A 52 0.333 8.289 -3.158 1.00 12.71 N ATOM 829 CA ASP A 52 0.365 7.395 -4.320 1.00 16.56 C ATOM 830 C ASP A 52 1.553 7.629 -5.257 1.00 15.83 C ATOM 831 O ASP A 52 2.110 6.632 -5.743 1.00 17.21 O ATOM 832 CB ASP A 52 -0.893 7.718 -5.055 1.00 21.05 C ATOM 833 CG ASP A 52 -2.199 7.550 -4.289 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.453 8.386 -3.420 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.847 6.559 -4.577 1.00 28.37 O ATOM 0 H ASP A 52 -0.518 8.851 -3.172 1.00 12.71 H new ATOM 0 HA ASP A 52 0.459 6.360 -3.990 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.831 8.751 -5.397 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.938 7.089 -5.944 1.00 21.05 H new ATOM 840 N GLY A 53 2.079 8.845 -5.509 1.00 15.00 N ATOM 841 CA GLY A 53 2.975 9.152 -6.649 1.00 11.77 C ATOM 842 C GLY A 53 4.410 9.140 -6.171 1.00 11.10 C ATOM 843 O GLY A 53 5.380 9.295 -6.954 1.00 11.25 O ATOM 0 H GLY A 53 1.892 9.656 -4.919 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.837 8.418 -7.443 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.727 10.127 -7.069 1.00 11.77 H new ATOM 847 N ARG A 54 4.573 8.922 -4.845 1.00 8.53 N ATOM 848 CA ARG A 54 5.787 8.835 -4.174 1.00 9.05 C ATOM 849 C ARG A 54 6.240 7.365 -4.189 1.00 8.96 C ATOM 850 O ARG A 54 5.419 6.446 -4.150 1.00 11.60 O ATOM 851 CB ARG A 54 5.776 9.409 -2.742 1.00 7.97 C ATOM 852 CG ARG A 54 5.538 10.949 -2.661 1.00 9.62 C ATOM 853 CD ARG A 54 6.316 11.852 -3.601 1.00 12.20 C ATOM 854 NE ARG A 54 5.887 13.242 -3.220 1.00 18.23 N ATOM 855 CZ ARG A 54 6.699 14.217 -3.057 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.847 14.231 -3.674 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.411 15.275 -2.320 1.00 23.38 N ATOM 0 H ARG A 54 3.776 8.801 -4.220 1.00 8.53 H new ATOM 0 HA ARG A 54 6.499 9.468 -4.703 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.999 8.904 -2.168 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.728 9.176 -2.264 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.477 11.130 -2.830 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.756 11.265 -1.641 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.391 11.720 -3.480 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.084 11.636 -4.644 1.00 12.20 H new ATOM 0 HE ARG A 54 4.891 13.418 -3.084 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.103 13.461 -4.292 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.489 15.012 -3.539 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.508 15.339 -1.851 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.092 16.028 -2.220 1.00 23.38 H new ATOM 871 N THR A 55 7.574 7.138 -4.330 1.00 9.05 N ATOM 872 CA THR A 55 8.111 5.784 -4.325 1.00 9.03 C ATOM 873 C THR A 55 8.362 5.155 -2.948 1.00 8.15 C ATOM 874 O THR A 55 8.526 5.827 -1.938 1.00 5.91 O ATOM 875 CB THR A 55 9.403 5.603 -5.080 1.00 11.15 C ATOM 876 OG1 THR A 55 10.445 6.471 -4.651 1.00 11.95 O ATOM 877 CG2 THR A 55 9.124 5.963 -6.608 1.00 11.71 C ATOM 0 H THR A 55 8.272 7.873 -4.446 1.00 9.05 H new ATOM 0 HA THR A 55 7.284 5.277 -4.823 1.00 9.03 H new ATOM 0 HB THR A 55 9.725 4.575 -4.912 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.198 5.939 -4.319 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.042 5.842 -7.184 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.357 5.298 -7.004 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.783 6.996 -6.682 1.00 11.71 H new ATOM 885 N LEU A 56 8.371 3.819 -2.919 1.00 6.91 N ATOM 886 CA LEU A 56 8.646 2.920 -1.740 1.00 8.29 C ATOM 887 C LEU A 56 9.954 3.306 -1.043 1.00 8.05 C ATOM 888 O LEU A 56 10.121 3.337 0.160 1.00 10.17 O ATOM 889 CB LEU A 56 8.612 1.418 -2.104 1.00 6.60 C ATOM 890 CG LEU A 56 7.208 0.958 -2.467 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.215 -0.274 -3.350 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.403 0.477 -1.291 1.00 8.64 C ATOM 0 H LEU A 56 8.176 3.279 -3.762 1.00 6.91 H new ATOM 0 HA LEU A 56 7.830 3.075 -1.034 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.284 1.231 -2.942 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.981 0.831 -1.263 1.00 6.60 H new ATOM 0 HG LEU A 56 6.788 1.848 -2.936 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.189 -0.562 -3.581 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.747 -0.055 -4.276 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.713 -1.092 -2.829 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.415 0.166 -1.629 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.909 -0.368 -0.825 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.301 1.284 -0.565 1.00 8.64 H new ATOM 904 N SER A 57 11.025 3.639 -1.844 1.00 8.92 N ATOM 905 CA SER A 57 12.352 4.119 -1.289 1.00 9.00 C ATOM 906 C SER A 57 12.321 5.471 -0.605 1.00 9.44 C ATOM 907 O SER A 57 12.931 5.747 0.413 1.00 10.91 O ATOM 908 CB SER A 57 13.378 4.358 -2.459 1.00 10.32 C ATOM 909 OG SER A 57 12.789 4.942 -3.624 1.00 13.59 O ATOM 0 H SER A 57 11.000 3.586 -2.862 1.00 8.92 H new ATOM 0 HA SER A 57 12.615 3.334 -0.579 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.179 5.006 -2.103 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.835 3.407 -2.731 1.00 10.32 H new ATOM 0 HG SER A 57 13.477 5.066 -4.311 1.00 13.59 H new ATOM 915 N ASP A 58 11.453 6.369 -1.126 1.00 9.11 N ATOM 916 CA ASP A 58 11.181 7.718 -0.598 1.00 7.91 C ATOM 917 C ASP A 58 10.457 7.784 0.689 1.00 9.12 C ATOM 918 O ASP A 58 10.353 8.738 1.411 1.00 8.61 O ATOM 919 CB ASP A 58 10.569 8.608 -1.703 1.00 8.41 C ATOM 920 CG ASP A 58 11.107 10.031 -1.613 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.350 10.252 -1.524 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.253 10.943 -1.636 1.00 11.70 O ATOM 0 H ASP A 58 10.903 6.161 -1.959 1.00 9.11 H new ATOM 0 HA ASP A 58 12.152 8.126 -0.317 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.799 8.189 -2.683 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.483 8.618 -1.608 1.00 8.41 H new ATOM 927 N TYR A 59 9.825 6.606 1.029 1.00 7.97 N ATOM 928 CA TYR A 59 9.164 6.407 2.271 1.00 8.45 C ATOM 929 C TYR A 59 9.906 5.412 3.205 1.00 10.98 C ATOM 930 O TYR A 59 9.475 5.092 4.285 1.00 12.95 O ATOM 931 CB TYR A 59 7.728 5.931 2.125 1.00 7.94 C ATOM 932 CG TYR A 59 6.858 7.028 1.653 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.744 8.208 2.412 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.038 6.804 0.526 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.812 9.158 2.025 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.129 7.799 0.144 1.00 6.52 C ATOM 937 CZ TYR A 59 4.970 8.934 0.942 1.00 6.76 C ATOM 938 OH TYR A 59 3.943 9.832 0.628 1.00 7.63 O ATOM 0 H TYR A 59 9.788 5.795 0.412 1.00 7.97 H new ATOM 0 HA TYR A 59 9.166 7.400 2.721 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.685 5.099 1.422 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.364 5.558 3.083 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.369 8.370 3.277 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.110 5.882 -0.032 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.739 10.086 2.573 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.554 7.689 -0.763 1.00 6.52 H new ATOM 0 HH TYR A 59 4.163 10.303 -0.203 1.00 7.63 H new ATOM 948 N ASN A 60 11.097 5.047 2.762 1.00 12.38 N ATOM 949 CA ASN A 60 12.047 4.143 3.479 1.00 13.94 C ATOM 950 C ASN A 60 11.486 2.833 3.724 1.00 14.16 C ATOM 951 O ASN A 60 11.639 2.242 4.782 1.00 14.26 O ATOM 952 CB ASN A 60 12.679 4.811 4.783 1.00 19.23 C ATOM 953 CG ASN A 60 13.707 5.890 4.499 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.625 5.871 3.691 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.541 6.997 5.286 1.00 24.09 N ATOM 0 H ASN A 60 11.463 5.370 1.866 1.00 12.38 H new ATOM 0 HA ASN A 60 12.886 3.986 2.801 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.876 5.240 5.382 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.145 4.032 5.386 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.177 7.789 5.193 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.781 7.030 5.965 1.00 24.09 H new ATOM 962 N ILE A 61 10.749 2.245 2.751 1.00 11.08 N ATOM 963 CA ILE A 61 10.185 0.938 2.881 1.00 11.78 C ATOM 964 C ILE A 61 11.225 -0.087 2.367 1.00 13.74 C ATOM 965 O ILE A 61 11.921 0.183 1.399 1.00 14.60 O ATOM 966 CB ILE A 61 8.871 0.771 2.142 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.890 1.752 2.854 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.376 -0.667 1.965 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.660 2.162 2.127 1.00 11.42 C ATOM 0 H ILE A 61 10.545 2.693 1.858 1.00 11.08 H new ATOM 0 HA ILE A 61 9.954 0.774 3.933 1.00 11.78 H new ATOM 0 HB ILE A 61 8.981 1.026 1.088 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.584 1.294 3.795 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.446 2.655 3.105 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.430 -0.662 1.424 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.113 -1.239 1.402 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.232 -1.125 2.943 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.080 2.844 2.749 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.936 2.663 1.199 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.061 1.280 1.899 1.00 11.42 H new ATOM 981 N GLN A 62 11.347 -1.208 3.101 1.00 13.97 N ATOM 982 CA GLN A 62 12.480 -2.092 2.973 1.00 15.52 C ATOM 983 C GLN A 62 11.857 -3.489 2.897 1.00 13.94 C ATOM 984 O GLN A 62 10.640 -3.685 3.106 1.00 12.15 O ATOM 985 CB GLN A 62 13.357 -2.056 4.254 1.00 19.53 C ATOM 986 CG GLN A 62 14.165 -0.782 4.514 1.00 26.38 C ATOM 987 CD GLN A 62 15.200 -1.046 5.650 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.286 -1.579 5.455 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.767 -0.761 6.864 1.00 32.71 N ATOM 0 H GLN A 62 10.658 -1.510 3.790 1.00 13.97 H new ATOM 0 HA GLN A 62 13.100 -1.819 2.119 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.707 -2.225 5.113 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.053 -2.894 4.211 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.679 -0.472 3.604 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.499 0.033 4.797 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.857 -0.317 6.990 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.342 -0.985 7.676 1.00 32.71 H new ATOM 998 N LYS A 63 12.671 -4.484 2.528 1.00 11.73 N ATOM 999 CA LYS A 63 12.395 -5.946 2.390 1.00 11.97 C ATOM 1000 C LYS A 63 11.575 -6.599 3.576 1.00 10.41 C ATOM 1001 O LYS A 63 11.895 -6.450 4.712 1.00 9.59 O ATOM 1002 CB LYS A 63 13.766 -6.695 2.339 1.00 13.73 C ATOM 1003 CG LYS A 63 13.648 -8.150 1.911 1.00 16.98 C ATOM 1004 CD LYS A 63 15.056 -8.796 1.864 1.00 20.19 C ATOM 1005 CE LYS A 63 15.053 -10.270 1.631 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.670 -10.491 0.292 1.00 25.97 N ATOM 0 H LYS A 63 13.642 -4.281 2.291 1.00 11.73 H new ATOM 0 HA LYS A 63 11.789 -6.043 1.489 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.430 -6.174 1.649 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.232 -6.651 3.323 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.011 -8.694 2.608 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.175 -8.214 0.931 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.635 -8.317 1.075 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.568 -8.591 2.804 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.041 -10.689 1.820 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.361 -10.764 2.313 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 13.822 -11.093 0.268 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.460 -9.580 -0.164 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.444 -10.963 -0.217 1.00 25.97 H new ATOM 1020 N GLU A 64 10.470 -7.280 3.256 1.00 10.04 N ATOM 1021 CA GLU A 64 9.620 -7.934 4.282 1.00 10.94 C ATOM 1022 C GLU A 64 8.911 -7.048 5.301 1.00 9.74 C ATOM 1023 O GLU A 64 8.681 -7.499 6.434 1.00 9.42 O ATOM 1024 CB GLU A 64 10.227 -9.238 4.898 1.00 18.31 C ATOM 1025 CG GLU A 64 10.618 -10.313 3.802 1.00 24.16 C ATOM 1026 CD GLU A 64 11.011 -11.598 4.369 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.118 -11.694 5.635 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.276 -12.548 3.597 1.00 31.72 O ATOM 0 H GLU A 64 10.136 -7.398 2.300 1.00 10.04 H new ATOM 0 HA GLU A 64 8.785 -8.251 3.658 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.112 -8.981 5.480 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.507 -9.676 5.589 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.771 -10.463 3.132 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.438 -9.924 3.198 1.00 24.16 H new ATOM 1035 N SER A 65 8.556 -5.843 4.848 1.00 6.85 N ATOM 1036 CA SER A 65 7.740 -4.821 5.589 1.00 6.90 C ATOM 1037 C SER A 65 6.245 -5.173 5.676 1.00 4.72 C ATOM 1038 O SER A 65 5.739 -5.900 4.851 1.00 3.91 O ATOM 1039 CB SER A 65 7.808 -3.409 4.987 1.00 7.28 C ATOM 1040 OG SER A 65 9.132 -2.942 4.983 1.00 10.56 O ATOM 0 H SER A 65 8.830 -5.519 3.920 1.00 6.85 H new ATOM 0 HA SER A 65 8.199 -4.833 6.577 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.417 -3.421 3.970 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.178 -2.731 5.562 1.00 7.28 H new ATOM 0 HG SER A 65 9.690 -3.546 4.450 1.00 10.56 H new ATOM 1046 N THR A 66 5.580 -4.638 6.737 1.00 4.48 N ATOM 1047 CA THR A 66 4.111 -4.638 6.750 1.00 3.80 C ATOM 1048 C THR A 66 3.686 -3.185 6.461 1.00 4.60 C ATOM 1049 O THR A 66 4.023 -2.207 7.117 1.00 5.33 O ATOM 1050 CB THR A 66 3.466 -5.194 8.076 1.00 2.85 C ATOM 1051 OG1 THR A 66 3.864 -6.573 8.212 1.00 2.15 O ATOM 1052 CG2 THR A 66 1.963 -5.280 7.912 1.00 3.40 C ATOM 0 H THR A 66 6.024 -4.221 7.555 1.00 4.48 H new ATOM 0 HA THR A 66 3.742 -5.330 5.993 1.00 3.80 H new ATOM 0 HB THR A 66 3.764 -4.553 8.906 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.478 -6.946 9.032 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.518 -5.665 8.830 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.562 -4.288 7.703 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.725 -5.949 7.085 1.00 3.40 H new ATOM 1060 N LEU A 67 2.855 -3.042 5.400 1.00 4.17 N ATOM 1061 CA LEU A 67 2.157 -1.836 5.108 1.00 3.85 C ATOM 1062 C LEU A 67 0.679 -2.168 5.463 1.00 3.80 C ATOM 1063 O LEU A 67 0.035 -3.058 5.004 1.00 5.54 O ATOM 1064 CB LEU A 67 2.207 -1.514 3.549 1.00 7.18 C ATOM 1065 CG LEU A 67 3.569 -0.868 3.020 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.884 -1.574 3.411 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.548 -0.638 1.536 1.00 11.66 C ATOM 0 H LEU A 67 2.670 -3.792 4.733 1.00 4.17 H new ATOM 0 HA LEU A 67 2.580 -0.988 5.647 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.027 -2.438 3.000 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.388 -0.836 3.310 1.00 7.18 H new ATOM 0 HG LEU A 67 3.588 0.079 3.559 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.729 -1.031 2.986 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.976 -1.597 4.497 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.878 -2.594 3.026 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.495 -0.198 1.223 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.402 -1.588 1.023 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.732 0.039 1.284 1.00 11.66 H new ATOM 1079 N HIS A 68 0.093 -1.373 6.344 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.278 -1.462 6.766 1.00 4.17 C ATOM 1081 C HIS A 68 -2.157 -0.843 5.701 1.00 5.32 C ATOM 1082 O HIS A 68 -1.975 0.362 5.392 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.439 -0.833 8.213 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.499 -1.277 9.297 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.720 -0.629 9.380 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.474 -2.184 10.322 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.395 -1.193 10.386 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.741 -2.169 10.986 1.00 16.30 N ATOM 0 H HIS A 68 0.595 -0.612 6.802 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.602 -2.498 6.868 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.346 0.249 8.116 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.455 -1.036 8.552 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.043 0.135 8.786 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.299 -2.831 10.581 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.385 -0.879 10.681 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.075 -1.585 5.150 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.075 -1.138 4.328 1.00 3.97 C ATOM 1098 C LEU A 69 -5.314 -0.757 5.153 1.00 5.07 C ATOM 1099 O LEU A 69 -5.871 -1.598 5.920 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.534 -2.168 3.297 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.527 -1.674 2.240 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.881 -1.085 0.976 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.575 -2.758 1.808 1.00 9.96 C ATOM 0 H LEU A 69 -3.114 -2.593 5.299 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.648 -0.284 3.803 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.653 -2.555 2.785 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.988 -3.005 3.828 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.040 -0.867 2.763 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.660 -0.762 0.286 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.261 -0.231 1.248 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.263 -1.844 0.496 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.245 -2.338 1.058 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.055 -3.620 1.389 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.154 -3.071 2.677 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.678 0.504 4.976 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.780 1.052 5.720 1.00 6.26 C ATOM 1117 C VAL A 70 -7.893 1.435 4.740 1.00 9.22 C ATOM 1118 O VAL A 70 -7.654 2.250 3.857 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.401 2.197 6.651 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.665 2.691 7.322 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.431 1.589 7.723 1.00 8.54 C ATOM 0 H VAL A 70 -5.228 1.153 4.330 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.139 0.279 6.400 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.927 3.026 6.125 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.422 3.513 7.996 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.367 3.039 6.564 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.117 1.878 7.890 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.125 2.369 8.421 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.942 0.795 8.267 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.551 1.180 7.227 1.00 8.54 H new ATOM 1131 N LEU A 71 -8.974 0.653 4.729 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.144 0.900 3.893 1.00 16.06 C ATOM 1133 C LEU A 71 -10.792 2.280 4.076 1.00 18.09 C ATOM 1134 O LEU A 71 -10.907 2.772 5.196 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.229 -0.221 3.988 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.949 -1.569 3.215 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.523 -1.275 1.761 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.969 -2.634 3.823 1.00 19.57 C ATOM 0 H LEU A 71 -9.060 -0.181 5.310 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.724 0.884 2.887 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.375 -0.461 5.041 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.170 0.189 3.621 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.918 -2.060 3.302 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.333 -2.214 1.241 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.319 -0.732 1.251 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -9.615 -0.671 1.763 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.902 -3.491 3.153 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -8.981 -2.191 3.945 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.343 -2.960 4.793 1.00 19.57 H new