USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 485 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 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-0.41) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 172:sc= -0.0925 (180deg=-0.203) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= 1.33 (180deg=1.24) USER MOD Single : A 13 ASN : amide:sc= -0.345 K(o=-0.34,f=-6.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.103) USER MOD Single : A 25 ASN : amide:sc= 0.414 K(o=0.41,f=-0.95) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0651) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0814) USER MOD Single : A 36 ASN : amide:sc= -0.722! K(o=-0.72!,f=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 40 SER OG : rot 180:sc= -0.106 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0958) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl -166:sc= 0 (180deg=-0.188) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.892 9.077 3.899 1.00 0.00 N ATOM 2 CA ARG A 1 -9.939 10.549 3.789 1.00 0.00 C ATOM 3 C ARG A 1 -10.577 10.968 2.464 1.00 0.00 C ATOM 4 O ARG A 1 -11.586 11.666 2.459 1.00 0.00 O ATOM 5 CB ARG A 1 -8.530 11.142 3.924 1.00 0.00 C ATOM 6 CG ARG A 1 -8.610 12.672 3.968 1.00 0.00 C ATOM 7 CD ARG A 1 -7.215 13.256 4.198 1.00 0.00 C ATOM 8 NE ARG A 1 -7.266 14.724 4.263 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.177 15.490 4.461 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.971 14.925 4.602 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.302 16.823 4.514 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.456 8.810 4.805 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.858 8.694 3.854 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.329 8.688 3.116 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.554 10.937 4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.054 10.768 4.830 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.911 10.825 3.085 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.024 13.051 3.033 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.283 12.988 4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.799 12.861 5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.549 12.946 3.392 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.170 15.184 4.153 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.875 13.910 4.559 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.148 15.509 4.752 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.220 17.254 4.404 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.479 17.407 4.664 1.00 0.00 H new ATOM 27 N LYS A 2 -9.984 10.539 1.339 1.00 0.00 N ATOM 28 CA LYS A 2 -10.494 10.883 0.016 1.00 0.00 C ATOM 29 C LYS A 2 -11.854 10.222 -0.228 1.00 0.00 C ATOM 30 O LYS A 2 -12.653 10.743 -1.001 1.00 0.00 O ATOM 31 CB LYS A 2 -9.490 10.435 -1.056 1.00 0.00 C ATOM 32 CG LYS A 2 -8.296 11.399 -1.105 1.00 0.00 C ATOM 33 CD LYS A 2 -8.673 12.684 -1.866 1.00 0.00 C ATOM 34 CE LYS A 2 -8.171 12.616 -3.314 1.00 0.00 C ATOM 35 NZ LYS A 2 -8.910 11.607 -4.096 1.00 0.00 N ATOM 0 H LYS A 2 -9.150 9.952 1.326 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.624 11.964 -0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.142 9.425 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.979 10.401 -2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.980 11.648 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.450 10.915 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.755 12.816 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.241 13.551 -1.365 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.280 13.593 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.108 12.376 -3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.642 11.680 -5.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.678 10.656 -3.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.932 11.772 -3.998 1.00 0.00 H new ATOM 49 N ARG A 3 -12.105 9.071 0.423 1.00 0.00 N ATOM 50 CA ARG A 3 -13.356 8.330 0.251 1.00 0.00 C ATOM 51 C ARG A 3 -13.561 8.025 -1.234 1.00 0.00 C ATOM 52 O ARG A 3 -14.668 8.140 -1.754 1.00 0.00 O ATOM 53 CB ARG A 3 -14.533 9.140 0.821 1.00 0.00 C ATOM 54 CG ARG A 3 -14.369 9.308 2.337 1.00 0.00 C ATOM 55 CD ARG A 3 -15.366 10.348 2.855 1.00 0.00 C ATOM 56 NE ARG A 3 -16.750 9.938 2.584 1.00 0.00 N ATOM 57 CZ ARG A 3 -17.814 10.711 2.867 1.00 0.00 C ATOM 58 NH1 ARG A 3 -17.641 11.907 3.448 1.00 0.00 N ATOM 59 NH2 ARG A 3 -19.047 10.285 2.569 1.00 0.00 N ATOM 0 H ARG A 3 -11.451 8.637 1.075 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.305 7.388 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.578 10.118 0.341 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -15.473 8.634 0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.532 8.354 2.838 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.351 9.620 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -15.228 10.485 3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -15.170 11.311 2.383 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.912 9.024 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -16.701 12.232 3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.449 12.492 3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -19.179 9.375 2.128 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -19.854 10.870 2.783 1.00 0.00 H new ATOM 73 N GLN A 4 -12.471 7.637 -1.909 1.00 0.00 N ATOM 74 CA GLN A 4 -12.493 7.331 -3.328 1.00 0.00 C ATOM 75 C GLN A 4 -11.235 6.539 -3.674 1.00 0.00 C ATOM 76 O GLN A 4 -11.314 5.366 -4.026 1.00 0.00 O ATOM 77 CB GLN A 4 -12.564 8.645 -4.123 1.00 0.00 C ATOM 78 CG GLN A 4 -12.529 8.362 -5.628 1.00 0.00 C ATOM 79 CD GLN A 4 -12.535 9.668 -6.417 1.00 0.00 C ATOM 80 OE1 GLN A 4 -11.505 10.325 -6.538 1.00 0.00 O ATOM 81 NE2 GLN A 4 -13.696 10.042 -6.949 1.00 0.00 N ATOM 0 H GLN A 4 -11.553 7.529 -1.478 1.00 0.00 H new ATOM 0 HA GLN A 4 -13.365 6.730 -3.585 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -13.478 9.182 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.729 9.289 -3.848 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.638 7.785 -5.875 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.390 7.756 -5.910 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -14.526 9.463 -6.821 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.756 10.908 -7.484 1.00 0.00 H new ATOM 90 N ALA A 5 -10.073 7.193 -3.561 1.00 0.00 N ATOM 91 CA ALA A 5 -8.794 6.559 -3.835 1.00 0.00 C ATOM 92 C ALA A 5 -8.259 5.937 -2.548 1.00 0.00 C ATOM 93 O ALA A 5 -8.531 6.444 -1.460 1.00 0.00 O ATOM 94 CB ALA A 5 -7.818 7.603 -4.377 1.00 0.00 C ATOM 0 H ALA A 5 -10.001 8.170 -3.278 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.914 5.774 -4.582 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.858 7.131 -4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.217 8.031 -5.297 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.682 8.393 -3.638 1.00 0.00 H new ATOM 100 N TRP A 6 -7.500 4.837 -2.681 1.00 0.00 N ATOM 101 CA TRP A 6 -6.926 4.131 -1.540 1.00 0.00 C ATOM 102 C TRP A 6 -8.031 3.743 -0.551 1.00 0.00 C ATOM 103 O TRP A 6 -8.217 4.394 0.477 1.00 0.00 O ATOM 104 CB TRP A 6 -5.849 4.998 -0.869 1.00 0.00 C ATOM 105 CG TRP A 6 -4.468 4.777 -1.394 1.00 0.00 C ATOM 106 CD1 TRP A 6 -3.834 5.545 -2.296 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.529 3.716 -1.059 1.00 0.00 C ATOM 108 NE1 TRP A 6 -2.577 5.055 -2.559 1.00 0.00 N ATOM 109 CE2 TRP A 6 -2.332 3.913 -1.817 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.560 2.599 -0.191 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.235 3.052 -1.721 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.456 1.727 -0.094 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.298 1.952 -0.859 1.00 0.00 C ATOM 0 H TRP A 6 -7.272 4.419 -3.583 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.449 3.214 -1.886 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.111 6.048 -0.999 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.854 4.799 0.203 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.255 6.428 -2.753 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.915 5.476 -3.212 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.441 2.412 0.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.346 3.234 -2.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.500 0.879 0.574 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.459 1.277 -0.781 1.00 0.00 H new ATOM 124 N LEU A 7 -8.758 2.667 -0.873 1.00 0.00 N ATOM 125 CA LEU A 7 -9.829 2.170 -0.024 1.00 0.00 C ATOM 126 C LEU A 7 -9.233 1.290 1.075 1.00 0.00 C ATOM 127 O LEU A 7 -8.049 0.958 1.032 1.00 0.00 O ATOM 128 CB LEU A 7 -10.827 1.370 -0.874 1.00 0.00 C ATOM 129 CG LEU A 7 -11.455 2.278 -1.949 1.00 0.00 C ATOM 130 CD1 LEU A 7 -10.834 1.973 -3.317 1.00 0.00 C ATOM 131 CD2 LEU A 7 -12.965 2.031 -2.014 1.00 0.00 C ATOM 0 H LEU A 7 -8.616 2.124 -1.725 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.356 3.005 0.439 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.321 0.529 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.608 0.954 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.265 3.319 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.283 2.618 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.760 2.153 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.018 0.930 -3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.407 2.674 -2.775 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.152 0.988 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.412 2.255 -1.046 1.00 0.00 H new ATOM 143 N TRP A 8 -10.056 0.908 2.059 1.00 0.00 N ATOM 144 CA TRP A 8 -9.606 0.067 3.163 1.00 0.00 C ATOM 145 C TRP A 8 -8.999 -1.234 2.622 1.00 0.00 C ATOM 146 O TRP A 8 -8.075 -1.788 3.222 1.00 0.00 O ATOM 147 CB TRP A 8 -10.782 -0.225 4.100 1.00 0.00 C ATOM 148 CG TRP A 8 -11.814 -1.163 3.550 1.00 0.00 C ATOM 149 CD1 TRP A 8 -12.916 -0.806 2.867 1.00 0.00 C ATOM 150 CD2 TRP A 8 -11.864 -2.621 3.626 1.00 0.00 C ATOM 151 NE1 TRP A 8 -13.653 -1.908 2.509 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.046 -3.069 2.955 1.00 0.00 C ATOM 153 CE3 TRP A 8 -11.034 -3.619 4.192 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -13.382 -4.422 2.850 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -11.371 -4.987 4.090 1.00 0.00 C ATOM 156 CH2 TRP A 8 -12.541 -5.385 3.421 1.00 0.00 C ATOM 0 H TRP A 8 -11.040 1.172 2.109 1.00 0.00 H new ATOM 0 HA TRP A 8 -8.834 0.591 3.727 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.392 -0.642 5.028 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.268 0.717 4.353 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -13.186 0.213 2.631 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -14.528 -1.875 1.986 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -10.131 -3.330 4.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.282 -4.722 2.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -10.725 -5.732 4.529 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -12.791 -6.433 3.347 1.00 0.00 H new ATOM 167 N GLU A 9 -9.521 -1.717 1.485 1.00 0.00 N ATOM 168 CA GLU A 9 -9.037 -2.938 0.861 1.00 0.00 C ATOM 169 C GLU A 9 -7.583 -2.777 0.427 1.00 0.00 C ATOM 170 O GLU A 9 -6.856 -3.762 0.344 1.00 0.00 O ATOM 171 CB GLU A 9 -9.916 -3.280 -0.343 1.00 0.00 C ATOM 172 CG GLU A 9 -11.335 -3.601 0.128 1.00 0.00 C ATOM 173 CD GLU A 9 -12.151 -4.220 -0.996 1.00 0.00 C ATOM 174 OE1 GLU A 9 -11.899 -5.409 -1.287 1.00 0.00 O ATOM 175 OE2 GLU A 9 -13.007 -3.494 -1.543 1.00 0.00 O ATOM 0 H GLU A 9 -10.286 -1.268 0.981 1.00 0.00 H new ATOM 0 HA GLU A 9 -9.088 -3.751 1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.935 -2.443 -1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.499 -4.133 -0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.295 -4.286 0.975 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.822 -2.690 0.478 1.00 0.00 H new ATOM 182 N GLU A 10 -7.160 -1.542 0.154 1.00 0.00 N ATOM 183 CA GLU A 10 -5.797 -1.266 -0.251 1.00 0.00 C ATOM 184 C GLU A 10 -4.936 -1.021 0.991 1.00 0.00 C ATOM 185 O GLU A 10 -3.788 -1.458 1.050 1.00 0.00 O ATOM 186 CB GLU A 10 -5.786 -0.049 -1.184 1.00 0.00 C ATOM 187 CG GLU A 10 -4.517 -0.057 -2.042 1.00 0.00 C ATOM 188 CD GLU A 10 -4.688 -0.955 -3.263 1.00 0.00 C ATOM 189 OE1 GLU A 10 -4.680 -2.187 -3.077 1.00 0.00 O ATOM 190 OE2 GLU A 10 -4.827 -0.389 -4.368 1.00 0.00 O ATOM 0 H GLU A 10 -7.755 -0.715 0.209 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.382 -2.118 -0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.668 -0.064 -1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.833 0.869 -0.598 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.284 0.958 -2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.673 -0.404 -1.446 1.00 0.00 H new ATOM 197 N ASP A 11 -5.497 -0.322 1.988 1.00 0.00 N ATOM 198 CA ASP A 11 -4.786 -0.017 3.224 1.00 0.00 C ATOM 199 C ASP A 11 -4.336 -1.305 3.918 1.00 0.00 C ATOM 200 O ASP A 11 -3.154 -1.454 4.241 1.00 0.00 O ATOM 201 CB ASP A 11 -5.697 0.788 4.157 1.00 0.00 C ATOM 202 CG ASP A 11 -5.766 2.250 3.741 1.00 0.00 C ATOM 203 OD1 ASP A 11 -6.170 2.503 2.591 1.00 0.00 O ATOM 204 OD2 ASP A 11 -5.407 3.099 4.587 1.00 0.00 O ATOM 0 H ASP A 11 -6.449 0.042 1.955 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.901 0.573 2.983 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.699 0.358 4.149 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.327 0.716 5.180 1.00 0.00 H new ATOM 209 N LYS A 12 -5.276 -2.235 4.162 1.00 0.00 N ATOM 210 CA LYS A 12 -4.957 -3.474 4.862 1.00 0.00 C ATOM 211 C LYS A 12 -4.025 -4.347 4.006 1.00 0.00 C ATOM 212 O LYS A 12 -3.282 -5.166 4.546 1.00 0.00 O ATOM 213 CB LYS A 12 -6.267 -4.196 5.292 1.00 0.00 C ATOM 214 CG LYS A 12 -6.529 -5.502 4.513 1.00 0.00 C ATOM 215 CD LYS A 12 -7.156 -5.186 3.156 1.00 0.00 C ATOM 216 CE LYS A 12 -7.174 -6.453 2.290 1.00 0.00 C ATOM 217 NZ LYS A 12 -7.866 -6.216 1.008 1.00 0.00 N ATOM 0 H LYS A 12 -6.253 -2.146 3.884 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.410 -3.254 5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.217 -4.421 6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.110 -3.520 5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.594 -6.045 4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.192 -6.150 5.087 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.171 -4.811 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.590 -4.400 2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.152 -6.780 2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.671 -7.259 2.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.506 -6.879 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.888 -6.362 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.692 -5.240 0.695 1.00 0.00 H new ATOM 231 N ASN A 13 -4.056 -4.165 2.682 1.00 0.00 N ATOM 232 CA ASN A 13 -3.203 -4.923 1.780 1.00 0.00 C ATOM 233 C ASN A 13 -1.765 -4.411 1.884 1.00 0.00 C ATOM 234 O ASN A 13 -0.824 -5.199 1.962 1.00 0.00 O ATOM 235 CB ASN A 13 -3.740 -4.782 0.350 1.00 0.00 C ATOM 236 CG ASN A 13 -2.958 -5.647 -0.631 1.00 0.00 C ATOM 237 OD1 ASN A 13 -2.175 -6.502 -0.226 1.00 0.00 O ATOM 238 ND2 ASN A 13 -3.177 -5.424 -1.925 1.00 0.00 N ATOM 0 H ASN A 13 -4.668 -3.495 2.216 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.207 -5.979 2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.792 -5.065 0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.683 -3.738 0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.684 -5.975 -2.628 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.837 -4.702 -2.213 1.00 0.00 H new ATOM 245 N LEU A 14 -1.603 -3.082 1.886 1.00 0.00 N ATOM 246 CA LEU A 14 -0.294 -2.452 1.973 1.00 0.00 C ATOM 247 C LEU A 14 0.429 -2.896 3.241 1.00 0.00 C ATOM 248 O LEU A 14 1.522 -3.455 3.165 1.00 0.00 O ATOM 249 CB LEU A 14 -0.478 -0.925 1.951 1.00 0.00 C ATOM 250 CG LEU A 14 0.854 -0.203 2.230 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.825 -0.425 1.068 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.589 1.295 2.390 1.00 0.00 C ATOM 0 H LEU A 14 -2.378 -2.421 1.827 1.00 0.00 H new ATOM 0 HA LEU A 14 0.318 -2.754 1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.867 -0.616 0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.217 -0.634 2.698 1.00 0.00 H new ATOM 0 HG LEU A 14 1.295 -0.603 3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.764 0.089 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.014 -1.492 0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.390 -0.031 0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.528 1.812 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.146 1.686 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.096 1.456 3.222 1.00 0.00 H new ATOM 264 N ARG A 15 -0.173 -2.638 4.409 1.00 0.00 N ATOM 265 CA ARG A 15 0.452 -2.970 5.680 1.00 0.00 C ATOM 266 C ARG A 15 0.748 -4.471 5.763 1.00 0.00 C ATOM 267 O ARG A 15 1.767 -4.860 6.320 1.00 0.00 O ATOM 268 CB ARG A 15 -0.434 -2.499 6.845 1.00 0.00 C ATOM 269 CG ARG A 15 -1.705 -3.345 6.941 1.00 0.00 C ATOM 270 CD ARG A 15 -2.668 -2.705 7.945 1.00 0.00 C ATOM 271 NE ARG A 15 -3.798 -3.598 8.236 1.00 0.00 N ATOM 272 CZ ARG A 15 -4.854 -3.225 8.980 1.00 0.00 C ATOM 273 NH1 ARG A 15 -4.908 -1.990 9.498 1.00 0.00 N ATOM 274 NH2 ARG A 15 -5.853 -4.089 9.207 1.00 0.00 N ATOM 0 H ARG A 15 -1.091 -2.201 4.492 1.00 0.00 H new ATOM 0 HA ARG A 15 1.406 -2.448 5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.123 -2.564 7.780 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.700 -1.451 6.705 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.180 -3.420 5.963 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.457 -4.359 7.254 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.136 -2.474 8.868 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.040 -1.761 7.546 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.781 -4.544 7.856 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.147 -1.332 9.328 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.710 -1.708 10.062 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.812 -5.030 8.815 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.654 -3.806 9.771 1.00 0.00 H new ATOM 288 N SER A 16 -0.134 -5.313 5.207 1.00 0.00 N ATOM 289 CA SER A 16 0.068 -6.756 5.224 1.00 0.00 C ATOM 290 C SER A 16 1.322 -7.113 4.423 1.00 0.00 C ATOM 291 O SER A 16 2.196 -7.825 4.917 1.00 0.00 O ATOM 292 CB SER A 16 -1.166 -7.454 4.643 1.00 0.00 C ATOM 293 OG SER A 16 -0.959 -8.852 4.625 1.00 0.00 O ATOM 0 H SER A 16 -0.991 -5.014 4.742 1.00 0.00 H new ATOM 0 HA SER A 16 0.208 -7.094 6.251 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.046 -7.215 5.240 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.358 -7.092 3.633 1.00 0.00 H new ATOM 0 HG SER A 16 -1.751 -9.295 4.254 1.00 0.00 H new ATOM 299 N GLY A 17 1.404 -6.616 3.183 1.00 0.00 N ATOM 300 CA GLY A 17 2.531 -6.890 2.308 1.00 0.00 C ATOM 301 C GLY A 17 3.840 -6.415 2.935 1.00 0.00 C ATOM 302 O GLY A 17 4.795 -7.181 3.034 1.00 0.00 O ATOM 0 H GLY A 17 0.691 -6.017 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.588 -7.960 2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.381 -6.392 1.350 1.00 0.00 H new ATOM 306 N VAL A 18 3.886 -5.149 3.354 1.00 0.00 N ATOM 307 CA VAL A 18 5.093 -4.574 3.932 1.00 0.00 C ATOM 308 C VAL A 18 5.477 -5.303 5.224 1.00 0.00 C ATOM 309 O VAL A 18 6.649 -5.594 5.439 1.00 0.00 O ATOM 310 CB VAL A 18 4.877 -3.078 4.184 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.100 -2.495 4.894 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.683 -2.352 2.848 1.00 0.00 C ATOM 0 H VAL A 18 3.097 -4.504 3.302 1.00 0.00 H new ATOM 0 HA VAL A 18 5.919 -4.695 3.231 1.00 0.00 H new ATOM 0 HB VAL A 18 3.992 -2.946 4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.944 -1.431 5.072 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.245 -3.005 5.846 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.983 -2.633 4.270 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.530 -1.288 3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.568 -2.490 2.227 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.813 -2.761 2.335 1.00 0.00 H new ATOM 322 N ARG A 19 4.497 -5.599 6.085 1.00 0.00 N ATOM 323 CA ARG A 19 4.764 -6.286 7.343 1.00 0.00 C ATOM 324 C ARG A 19 5.344 -7.675 7.071 1.00 0.00 C ATOM 325 O ARG A 19 6.266 -8.106 7.760 1.00 0.00 O ATOM 326 CB ARG A 19 3.468 -6.387 8.156 1.00 0.00 C ATOM 327 CG ARG A 19 3.735 -7.108 9.481 1.00 0.00 C ATOM 328 CD ARG A 19 2.482 -7.056 10.357 1.00 0.00 C ATOM 329 NE ARG A 19 2.685 -7.793 11.613 1.00 0.00 N ATOM 330 CZ ARG A 19 3.364 -7.296 12.663 1.00 0.00 C ATOM 331 NH1 ARG A 19 3.924 -6.079 12.596 1.00 0.00 N ATOM 332 NH2 ARG A 19 3.481 -8.024 13.780 1.00 0.00 N ATOM 0 H ARG A 19 3.515 -5.372 5.929 1.00 0.00 H new ATOM 0 HA ARG A 19 5.496 -5.719 7.918 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.071 -5.390 8.349 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.712 -6.926 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.016 -8.144 9.292 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.572 -6.640 9.999 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.231 -6.018 10.577 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.637 -7.481 9.815 1.00 0.00 H new ATOM 0 HE ARG A 19 2.290 -8.730 11.693 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.837 -5.524 11.745 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.437 -5.709 13.396 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.057 -8.950 13.832 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.995 -7.653 14.579 1.00 0.00 H new ATOM 346 N LYS A 20 4.796 -8.375 6.072 1.00 0.00 N ATOM 347 CA LYS A 20 5.246 -9.716 5.732 1.00 0.00 C ATOM 348 C LYS A 20 6.641 -9.675 5.102 1.00 0.00 C ATOM 349 O LYS A 20 7.463 -10.546 5.383 1.00 0.00 O ATOM 350 CB LYS A 20 4.237 -10.358 4.774 1.00 0.00 C ATOM 351 CG LYS A 20 4.625 -11.819 4.514 1.00 0.00 C ATOM 352 CD LYS A 20 3.516 -12.508 3.713 1.00 0.00 C ATOM 353 CE LYS A 20 3.932 -13.941 3.364 1.00 0.00 C ATOM 354 NZ LYS A 20 4.024 -14.784 4.569 1.00 0.00 N ATOM 0 H LYS A 20 4.037 -8.027 5.486 1.00 0.00 H new ATOM 0 HA LYS A 20 5.310 -10.315 6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.235 -10.308 5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.212 -9.806 3.834 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.566 -11.864 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.782 -12.338 5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.592 -12.520 4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.313 -11.947 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.210 -14.372 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.895 -13.928 2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.157 -15.777 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.832 -14.476 5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.148 -14.695 5.123 1.00 0.00 H new ATOM 368 N TYR A 21 6.900 -8.677 4.241 1.00 0.00 N ATOM 369 CA TYR A 21 8.175 -8.569 3.539 1.00 0.00 C ATOM 370 C TYR A 21 8.946 -7.330 4.007 1.00 0.00 C ATOM 371 O TYR A 21 9.831 -7.441 4.854 1.00 0.00 O ATOM 372 CB TYR A 21 7.905 -8.538 2.026 1.00 0.00 C ATOM 373 CG TYR A 21 7.079 -9.719 1.555 1.00 0.00 C ATOM 374 CD1 TYR A 21 7.604 -11.021 1.634 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.778 -9.517 1.058 1.00 0.00 C ATOM 376 CE1 TYR A 21 6.830 -12.118 1.219 1.00 0.00 C ATOM 377 CE2 TYR A 21 5.004 -10.614 0.645 1.00 0.00 C ATOM 378 CZ TYR A 21 5.530 -11.914 0.726 1.00 0.00 C ATOM 379 OH TYR A 21 4.778 -12.980 0.328 1.00 0.00 O ATOM 0 H TYR A 21 6.237 -7.935 4.019 1.00 0.00 H new ATOM 0 HA TYR A 21 8.800 -9.433 3.765 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.387 -7.613 1.772 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.855 -8.528 1.492 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.603 -11.178 2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.374 -8.517 0.994 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.234 -13.118 1.279 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.005 -10.458 0.265 1.00 0.00 H new ATOM 0 HH TYR A 21 3.904 -12.665 0.014 1.00 0.00 H new ATOM 389 N GLY A 22 8.620 -6.154 3.458 1.00 0.00 N ATOM 390 CA GLY A 22 9.297 -4.918 3.813 1.00 0.00 C ATOM 391 C GLY A 22 9.018 -3.858 2.754 1.00 0.00 C ATOM 392 O GLY A 22 8.326 -4.133 1.774 1.00 0.00 O ATOM 0 H GLY A 22 7.884 -6.041 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.954 -4.571 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.370 -5.090 3.895 1.00 0.00 H new ATOM 396 N GLU A 23 9.554 -2.648 2.949 1.00 0.00 N ATOM 397 CA GLU A 23 9.374 -1.561 1.996 1.00 0.00 C ATOM 398 C GLU A 23 10.562 -1.527 1.036 1.00 0.00 C ATOM 399 O GLU A 23 11.666 -1.933 1.396 1.00 0.00 O ATOM 400 CB GLU A 23 9.197 -0.225 2.738 1.00 0.00 C ATOM 401 CG GLU A 23 10.446 0.128 3.556 1.00 0.00 C ATOM 402 CD GLU A 23 10.234 1.435 4.315 1.00 0.00 C ATOM 403 OE1 GLU A 23 10.141 2.482 3.629 1.00 0.00 O ATOM 404 OE2 GLU A 23 10.162 1.365 5.563 1.00 0.00 O ATOM 0 H GLU A 23 10.117 -2.402 3.763 1.00 0.00 H new ATOM 0 HA GLU A 23 8.469 -1.727 1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.994 0.569 2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.332 -0.285 3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.668 -0.676 4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.308 0.220 2.895 1.00 0.00 H new ATOM 411 N GLY A 24 10.322 -1.051 -0.193 1.00 0.00 N ATOM 412 CA GLY A 24 11.348 -0.987 -1.223 1.00 0.00 C ATOM 413 C GLY A 24 11.106 -2.092 -2.246 1.00 0.00 C ATOM 414 O GLY A 24 11.183 -1.857 -3.450 1.00 0.00 O ATOM 0 H GLY A 24 9.412 -0.702 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.329 -0.013 -1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.336 -1.100 -0.776 1.00 0.00 H new ATOM 418 N ASN A 25 10.804 -3.299 -1.752 1.00 0.00 N ATOM 419 CA ASN A 25 10.531 -4.453 -2.602 1.00 0.00 C ATOM 420 C ASN A 25 9.078 -4.403 -3.099 1.00 0.00 C ATOM 421 O ASN A 25 8.326 -5.369 -2.955 1.00 0.00 O ATOM 422 CB ASN A 25 10.812 -5.740 -1.806 1.00 0.00 C ATOM 423 CG ASN A 25 10.176 -5.689 -0.416 1.00 0.00 C ATOM 424 OD1 ASN A 25 10.870 -5.479 0.576 1.00 0.00 O ATOM 425 ND2 ASN A 25 8.863 -5.879 -0.344 1.00 0.00 N ATOM 0 H ASN A 25 10.743 -3.498 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 25 11.180 -4.439 -3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.425 -6.599 -2.353 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.888 -5.882 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.393 -5.853 0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.325 -6.050 -1.194 1.00 0.00 H new ATOM 432 N TRP A 26 8.690 -3.268 -3.688 1.00 0.00 N ATOM 433 CA TRP A 26 7.335 -3.068 -4.181 1.00 0.00 C ATOM 434 C TRP A 26 7.018 -4.068 -5.286 1.00 0.00 C ATOM 435 O TRP A 26 5.904 -4.576 -5.355 1.00 0.00 O ATOM 436 CB TRP A 26 7.195 -1.626 -4.671 1.00 0.00 C ATOM 437 CG TRP A 26 7.639 -0.614 -3.665 1.00 0.00 C ATOM 438 CD1 TRP A 26 8.621 0.287 -3.835 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.157 -0.407 -2.305 1.00 0.00 C ATOM 440 NE1 TRP A 26 8.803 1.035 -2.700 1.00 0.00 N ATOM 441 CE2 TRP A 26 7.921 0.644 -1.710 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.157 -1.005 -1.499 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.714 1.070 -0.398 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.939 -0.570 -0.175 1.00 0.00 C ATOM 445 CH2 TRP A 26 6.716 0.463 0.373 1.00 0.00 C ATOM 0 H TRP A 26 9.307 -2.469 -3.833 1.00 0.00 H new ATOM 0 HA TRP A 26 6.618 -3.237 -3.378 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.778 -1.501 -5.583 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.153 -1.437 -4.931 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.191 0.406 -4.744 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.495 1.778 -2.600 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.554 -1.804 -1.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.319 1.862 0.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.168 -1.035 0.422 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.544 0.789 1.388 1.00 0.00 H new ATOM 456 N SER A 27 8.000 -4.357 -6.146 1.00 0.00 N ATOM 457 CA SER A 27 7.818 -5.311 -7.229 1.00 0.00 C ATOM 458 C SER A 27 7.352 -6.655 -6.664 1.00 0.00 C ATOM 459 O SER A 27 6.425 -7.264 -7.193 1.00 0.00 O ATOM 460 CB SER A 27 9.134 -5.467 -7.995 1.00 0.00 C ATOM 461 OG SER A 27 8.927 -6.271 -9.137 1.00 0.00 O ATOM 0 H SER A 27 8.930 -3.939 -6.107 1.00 0.00 H new ATOM 0 HA SER A 27 7.055 -4.947 -7.917 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.512 -4.488 -8.291 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.889 -5.919 -7.352 1.00 0.00 H new ATOM 0 HG SER A 27 9.771 -6.368 -9.626 1.00 0.00 H new ATOM 467 N LYS A 28 7.997 -7.115 -5.583 1.00 0.00 N ATOM 468 CA LYS A 28 7.644 -8.381 -4.959 1.00 0.00 C ATOM 469 C LYS A 28 6.239 -8.292 -4.369 1.00 0.00 C ATOM 470 O LYS A 28 5.420 -9.176 -4.596 1.00 0.00 O ATOM 471 CB LYS A 28 8.664 -8.727 -3.869 1.00 0.00 C ATOM 472 CG LYS A 28 10.053 -8.911 -4.489 1.00 0.00 C ATOM 473 CD LYS A 28 11.006 -9.494 -3.439 1.00 0.00 C ATOM 474 CE LYS A 28 12.434 -9.542 -3.996 1.00 0.00 C ATOM 475 NZ LYS A 28 12.548 -10.506 -5.107 1.00 0.00 N ATOM 0 H LYS A 28 8.766 -6.623 -5.128 1.00 0.00 H new ATOM 0 HA LYS A 28 7.658 -9.170 -5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.693 -7.934 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.363 -9.639 -3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.993 -9.575 -5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.432 -7.955 -4.849 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.980 -8.886 -2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.682 -10.496 -3.159 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.724 -8.550 -4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.127 -9.818 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.548 -10.615 -5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.167 -11.426 -4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.010 -10.157 -5.926 1.00 0.00 H new ATOM 489 N ILE A 29 5.966 -7.223 -3.609 1.00 0.00 N ATOM 490 CA ILE A 29 4.663 -7.029 -2.983 1.00 0.00 C ATOM 491 C ILE A 29 3.552 -7.105 -4.036 1.00 0.00 C ATOM 492 O ILE A 29 2.544 -7.764 -3.810 1.00 0.00 O ATOM 493 CB ILE A 29 4.650 -5.678 -2.242 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.352 -5.841 -0.885 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.204 -5.215 -2.018 1.00 0.00 C ATOM 496 CD1 ILE A 29 5.800 -4.478 -0.354 1.00 0.00 C ATOM 0 H ILE A 29 6.637 -6.480 -3.416 1.00 0.00 H new ATOM 0 HA ILE A 29 4.480 -7.822 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 29 5.172 -4.933 -2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.676 -6.313 -0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.214 -6.500 -0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.205 -4.259 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.705 -5.100 -2.980 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.673 -5.956 -1.421 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.296 -4.607 0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.493 -4.022 -1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.931 -3.832 -0.230 1.00 0.00 H new ATOM 508 N LEU A 30 3.740 -6.433 -5.181 1.00 0.00 N ATOM 509 CA LEU A 30 2.749 -6.428 -6.255 1.00 0.00 C ATOM 510 C LEU A 30 2.510 -7.851 -6.772 1.00 0.00 C ATOM 511 O LEU A 30 1.393 -8.186 -7.168 1.00 0.00 O ATOM 512 CB LEU A 30 3.236 -5.518 -7.400 1.00 0.00 C ATOM 513 CG LEU A 30 2.542 -4.139 -7.367 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.069 -4.276 -7.776 1.00 0.00 C ATOM 515 CD2 LEU A 30 2.640 -3.510 -5.971 1.00 0.00 C ATOM 0 H LEU A 30 4.576 -5.884 -5.383 1.00 0.00 H new ATOM 0 HA LEU A 30 1.806 -6.044 -5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.315 -5.384 -7.325 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.040 -6.001 -8.357 1.00 0.00 H new ATOM 0 HG LEU A 30 3.051 -3.486 -8.076 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.591 -3.297 -7.749 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.008 -4.681 -8.786 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.560 -4.947 -7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.144 -2.539 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.157 -4.162 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.689 -3.381 -5.703 1.00 0.00 H new ATOM 527 N LEU A 31 3.554 -8.689 -6.773 1.00 0.00 N ATOM 528 CA LEU A 31 3.436 -10.065 -7.238 1.00 0.00 C ATOM 529 C LEU A 31 2.687 -10.902 -6.199 1.00 0.00 C ATOM 530 O LEU A 31 1.777 -11.652 -6.549 1.00 0.00 O ATOM 531 CB LEU A 31 4.836 -10.648 -7.496 1.00 0.00 C ATOM 532 CG LEU A 31 5.099 -10.751 -9.004 1.00 0.00 C ATOM 533 CD1 LEU A 31 5.242 -9.352 -9.609 1.00 0.00 C ATOM 534 CD2 LEU A 31 6.388 -11.541 -9.244 1.00 0.00 C ATOM 0 H LEU A 31 4.489 -8.432 -6.455 1.00 0.00 H new ATOM 0 HA LEU A 31 2.873 -10.085 -8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.592 -10.016 -7.030 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.917 -11.633 -7.037 1.00 0.00 H new ATOM 0 HG LEU A 31 4.260 -11.261 -9.477 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.428 -9.436 -10.680 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.324 -8.788 -9.444 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.076 -8.834 -9.135 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.576 -11.615 -10.315 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.223 -11.030 -8.764 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.285 -12.542 -8.824 1.00 0.00 H new ATOM 546 N HIS A 32 3.078 -10.776 -4.924 1.00 0.00 N ATOM 547 CA HIS A 32 2.459 -11.533 -3.843 1.00 0.00 C ATOM 548 C HIS A 32 0.985 -11.150 -3.707 1.00 0.00 C ATOM 549 O HIS A 32 0.110 -12.003 -3.843 1.00 0.00 O ATOM 550 CB HIS A 32 3.217 -11.259 -2.539 1.00 0.00 C ATOM 551 CG HIS A 32 4.655 -11.708 -2.602 1.00 0.00 C ATOM 552 ND1 HIS A 32 5.024 -13.002 -2.951 1.00 0.00 N ATOM 553 CD2 HIS A 32 5.839 -11.056 -2.364 1.00 0.00 C ATOM 554 CE1 HIS A 32 6.371 -13.048 -2.903 1.00 0.00 C ATOM 555 NE2 HIS A 32 6.931 -11.891 -2.550 1.00 0.00 N ATOM 0 H HIS A 32 3.825 -10.151 -4.621 1.00 0.00 H new ATOM 0 HA HIS A 32 2.509 -12.599 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.182 -10.192 -2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.716 -11.770 -1.717 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.912 -10.020 -2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.941 -13.937 -3.129 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.922 -11.673 -2.443 1.00 0.00 H new ATOM 563 N TYR A 33 0.720 -9.866 -3.438 1.00 0.00 N ATOM 564 CA TYR A 33 -0.637 -9.360 -3.292 1.00 0.00 C ATOM 565 C TYR A 33 -0.939 -8.396 -4.434 1.00 0.00 C ATOM 566 O TYR A 33 -0.088 -7.600 -4.814 1.00 0.00 O ATOM 567 CB TYR A 33 -0.778 -8.650 -1.947 1.00 0.00 C ATOM 568 CG TYR A 33 -0.493 -9.538 -0.756 1.00 0.00 C ATOM 569 CD1 TYR A 33 -1.443 -10.489 -0.346 1.00 0.00 C ATOM 570 CD2 TYR A 33 0.718 -9.406 -0.052 1.00 0.00 C ATOM 571 CE1 TYR A 33 -1.185 -11.306 0.768 1.00 0.00 C ATOM 572 CE2 TYR A 33 0.975 -10.223 1.062 1.00 0.00 C ATOM 573 CZ TYR A 33 0.024 -11.170 1.473 1.00 0.00 C ATOM 574 OH TYR A 33 0.270 -11.958 2.556 1.00 0.00 O ATOM 0 H TYR A 33 1.442 -9.156 -3.317 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.346 -10.187 -3.327 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.099 -7.797 -1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.790 -8.254 -1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.372 -10.592 -0.887 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.450 -8.677 -0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.915 -12.038 1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.905 -10.122 1.602 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.186 -12.818 2.445 1.00 0.00 H new ATOM 584 N LYS A 34 -2.154 -8.472 -4.980 1.00 0.00 N ATOM 585 CA LYS A 34 -2.558 -7.620 -6.086 1.00 0.00 C ATOM 586 C LYS A 34 -3.175 -6.334 -5.538 1.00 0.00 C ATOM 587 O LYS A 34 -3.953 -6.376 -4.586 1.00 0.00 O ATOM 588 CB LYS A 34 -3.560 -8.374 -6.971 1.00 0.00 C ATOM 589 CG LYS A 34 -2.816 -9.231 -8.009 1.00 0.00 C ATOM 590 CD LYS A 34 -1.856 -10.208 -7.311 1.00 0.00 C ATOM 591 CE LYS A 34 -1.371 -11.269 -8.303 1.00 0.00 C ATOM 592 NZ LYS A 34 -2.416 -12.275 -8.567 1.00 0.00 N ATOM 0 H LYS A 34 -2.876 -9.122 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.690 -7.357 -6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.195 -9.009 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.214 -7.664 -7.477 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.534 -9.786 -8.613 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.258 -8.587 -8.689 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.004 -9.664 -6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.360 -10.687 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.081 -10.790 -9.238 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.482 -11.760 -7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.000 -13.082 -9.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.818 -12.602 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.167 -11.851 -9.148 1.00 0.00 H new ATOM 606 N PHE A 35 -2.818 -5.197 -6.150 1.00 0.00 N ATOM 607 CA PHE A 35 -3.321 -3.887 -5.747 1.00 0.00 C ATOM 608 C PHE A 35 -4.105 -3.274 -6.908 1.00 0.00 C ATOM 609 O PHE A 35 -4.147 -3.848 -7.997 1.00 0.00 O ATOM 610 CB PHE A 35 -2.140 -2.988 -5.360 1.00 0.00 C ATOM 611 CG PHE A 35 -1.435 -3.412 -4.083 1.00 0.00 C ATOM 612 CD1 PHE A 35 -0.639 -4.569 -4.069 1.00 0.00 C ATOM 613 CD2 PHE A 35 -1.574 -2.644 -2.912 1.00 0.00 C ATOM 614 CE1 PHE A 35 0.010 -4.963 -2.889 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.922 -3.037 -1.732 1.00 0.00 C ATOM 616 CZ PHE A 35 -0.131 -4.198 -1.719 1.00 0.00 C ATOM 0 H PHE A 35 -2.172 -5.165 -6.938 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.983 -3.986 -4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.418 -2.982 -6.177 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.498 -1.965 -5.243 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.526 -5.157 -4.968 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.183 -1.752 -2.921 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.619 -5.855 -2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.029 -2.446 -0.834 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.368 -4.502 -0.811 1.00 0.00 H new ATOM 626 N ASN A 36 -4.724 -2.105 -6.681 1.00 0.00 N ATOM 627 CA ASN A 36 -5.496 -1.429 -7.718 1.00 0.00 C ATOM 628 C ASN A 36 -4.557 -0.549 -8.552 1.00 0.00 C ATOM 629 O ASN A 36 -3.580 -1.047 -9.108 1.00 0.00 O ATOM 630 CB ASN A 36 -6.626 -0.607 -7.077 1.00 0.00 C ATOM 631 CG ASN A 36 -7.588 -1.500 -6.299 1.00 0.00 C ATOM 632 OD1 ASN A 36 -8.591 -1.954 -6.841 1.00 0.00 O ATOM 633 ND2 ASN A 36 -7.284 -1.747 -5.027 1.00 0.00 N ATOM 0 H ASN A 36 -4.701 -1.614 -5.787 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.957 -2.161 -8.381 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.200 0.142 -6.409 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.172 -0.069 -7.852 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.896 -2.335 -4.461 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.439 -1.348 -4.618 1.00 0.00 H new ATOM 640 N ASN A 37 -4.848 0.760 -8.642 1.00 0.00 N ATOM 641 CA ASN A 37 -4.033 1.685 -9.423 1.00 0.00 C ATOM 642 C ASN A 37 -2.805 2.115 -8.617 1.00 0.00 C ATOM 643 O ASN A 37 -2.586 3.309 -8.403 1.00 0.00 O ATOM 644 CB ASN A 37 -4.881 2.899 -9.816 1.00 0.00 C ATOM 645 CG ASN A 37 -6.067 2.481 -10.679 1.00 0.00 C ATOM 646 OD1 ASN A 37 -5.893 2.104 -11.833 1.00 0.00 O ATOM 647 ND2 ASN A 37 -7.275 2.548 -10.119 1.00 0.00 N ATOM 0 H ASN A 37 -5.646 1.195 -8.179 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.684 1.190 -10.330 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.240 3.403 -8.918 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.266 3.616 -10.360 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.101 2.280 -10.654 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.373 2.868 -9.155 1.00 0.00 H new ATOM 654 N ARG A 38 -2.007 1.134 -8.174 1.00 0.00 N ATOM 655 CA ARG A 38 -0.792 1.392 -7.409 1.00 0.00 C ATOM 656 C ARG A 38 0.419 1.049 -8.278 1.00 0.00 C ATOM 657 O ARG A 38 0.262 0.490 -9.365 1.00 0.00 O ATOM 658 CB ARG A 38 -0.789 0.537 -6.130 1.00 0.00 C ATOM 659 CG ARG A 38 -2.093 0.716 -5.333 1.00 0.00 C ATOM 660 CD ARG A 38 -2.197 2.139 -4.777 1.00 0.00 C ATOM 661 NE ARG A 38 -2.956 3.013 -5.677 1.00 0.00 N ATOM 662 CZ ARG A 38 -4.296 3.123 -5.646 1.00 0.00 C ATOM 663 NH1 ARG A 38 -5.039 2.241 -4.963 1.00 0.00 N ATOM 664 NH2 ARG A 38 -4.891 4.122 -6.308 1.00 0.00 N ATOM 0 H ARG A 38 -2.190 0.144 -8.338 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.749 2.443 -7.122 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.662 -0.513 -6.393 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.061 0.814 -5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.949 0.508 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.126 -0.003 -4.514 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.679 2.115 -3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.197 2.547 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.441 3.566 -6.362 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.589 1.477 -4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.055 2.334 -4.946 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.329 4.793 -6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.907 4.212 -6.289 1.00 0.00 H new ATOM 678 N THR A 39 1.627 1.377 -7.803 1.00 0.00 N ATOM 679 CA THR A 39 2.846 1.083 -8.548 1.00 0.00 C ATOM 680 C THR A 39 4.013 0.891 -7.578 1.00 0.00 C ATOM 681 O THR A 39 4.442 -0.238 -7.346 1.00 0.00 O ATOM 682 CB THR A 39 3.131 2.216 -9.549 1.00 0.00 C ATOM 683 OG1 THR A 39 1.981 2.465 -10.331 1.00 0.00 O ATOM 684 CG2 THR A 39 4.286 1.812 -10.469 1.00 0.00 C ATOM 0 H THR A 39 1.781 1.844 -6.909 1.00 0.00 H new ATOM 0 HA THR A 39 2.718 0.158 -9.111 1.00 0.00 H new ATOM 0 HB THR A 39 3.399 3.117 -8.998 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.167 3.188 -10.966 1.00 0.00 H new ATOM 0 HG21 THR A 39 4.486 2.616 -11.177 1.00 0.00 H new ATOM 0 HG22 THR A 39 5.178 1.624 -9.872 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.017 0.907 -11.014 1.00 0.00 H new ATOM 692 N SER A 40 4.529 1.992 -7.013 1.00 0.00 N ATOM 693 CA SER A 40 5.650 1.933 -6.083 1.00 0.00 C ATOM 694 C SER A 40 5.632 3.155 -5.168 1.00 0.00 C ATOM 695 O SER A 40 5.586 3.014 -3.951 1.00 0.00 O ATOM 696 CB SER A 40 6.967 1.872 -6.867 1.00 0.00 C ATOM 697 OG SER A 40 7.016 0.690 -7.636 1.00 0.00 O ATOM 0 H SER A 40 4.181 2.935 -7.189 1.00 0.00 H new ATOM 0 HA SER A 40 5.563 1.037 -5.468 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.053 2.743 -7.517 1.00 0.00 H new ATOM 0 HB3 SER A 40 7.811 1.903 -6.179 1.00 0.00 H new ATOM 0 HG SER A 40 7.859 0.659 -8.135 1.00 0.00 H new ATOM 703 N VAL A 41 5.669 4.355 -5.764 1.00 0.00 N ATOM 704 CA VAL A 41 5.677 5.600 -5.003 1.00 0.00 C ATOM 705 C VAL A 41 4.432 5.689 -4.113 1.00 0.00 C ATOM 706 O VAL A 41 4.504 6.213 -3.002 1.00 0.00 O ATOM 707 CB VAL A 41 5.761 6.803 -5.963 1.00 0.00 C ATOM 708 CG1 VAL A 41 7.067 6.733 -6.763 1.00 0.00 C ATOM 709 CG2 VAL A 41 4.569 6.811 -6.932 1.00 0.00 C ATOM 0 H VAL A 41 5.694 4.484 -6.776 1.00 0.00 H new ATOM 0 HA VAL A 41 6.554 5.617 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 41 5.737 7.719 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.124 7.584 -7.441 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.915 6.757 -6.078 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.092 5.808 -7.339 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.649 7.669 -7.600 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.571 5.892 -7.519 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.640 6.878 -6.366 1.00 0.00 H new ATOM 719 N MET A 42 3.296 5.172 -4.600 1.00 0.00 N ATOM 720 CA MET A 42 2.055 5.189 -3.842 1.00 0.00 C ATOM 721 C MET A 42 2.229 4.363 -2.570 1.00 0.00 C ATOM 722 O MET A 42 2.039 4.870 -1.469 1.00 0.00 O ATOM 723 CB MET A 42 0.909 4.630 -4.699 1.00 0.00 C ATOM 724 CG MET A 42 0.746 5.455 -5.980 1.00 0.00 C ATOM 725 SD MET A 42 1.527 4.710 -7.435 1.00 0.00 S ATOM 726 CE MET A 42 1.104 5.964 -8.668 1.00 0.00 C ATOM 0 H MET A 42 3.219 4.737 -5.520 1.00 0.00 H new ATOM 0 HA MET A 42 1.807 6.214 -3.567 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.111 3.589 -4.953 1.00 0.00 H new ATOM 0 HB3 MET A 42 -0.020 4.645 -4.129 1.00 0.00 H new ATOM 0 HG2 MET A 42 -0.317 5.592 -6.180 1.00 0.00 H new ATOM 0 HG3 MET A 42 1.170 6.446 -5.819 1.00 0.00 H new ATOM 0 HE1 MET A 42 1.507 5.671 -9.638 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.020 6.054 -8.738 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.530 6.923 -8.372 1.00 0.00 H new ATOM 736 N LEU A 43 2.594 3.085 -2.732 1.00 0.00 N ATOM 737 CA LEU A 43 2.794 2.179 -1.609 1.00 0.00 C ATOM 738 C LEU A 43 3.843 2.752 -0.654 1.00 0.00 C ATOM 739 O LEU A 43 3.706 2.636 0.562 1.00 0.00 O ATOM 740 CB LEU A 43 3.251 0.806 -2.128 1.00 0.00 C ATOM 741 CG LEU A 43 2.216 0.222 -3.107 1.00 0.00 C ATOM 742 CD1 LEU A 43 2.774 0.260 -4.533 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.913 -1.232 -2.731 1.00 0.00 C ATOM 0 H LEU A 43 2.757 2.657 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 43 1.853 2.064 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.216 0.903 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.392 0.123 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 43 1.303 0.815 -3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.039 -0.154 -5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.992 1.291 -4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.689 -0.330 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.180 -1.642 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.830 -1.820 -2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.513 -1.270 -1.718 1.00 0.00 H new ATOM 755 N LYS A 44 4.892 3.363 -1.215 1.00 0.00 N ATOM 756 CA LYS A 44 5.978 3.924 -0.432 1.00 0.00 C ATOM 757 C LYS A 44 5.463 5.001 0.515 1.00 0.00 C ATOM 758 O LYS A 44 5.503 4.819 1.727 1.00 0.00 O ATOM 759 CB LYS A 44 7.043 4.485 -1.387 1.00 0.00 C ATOM 760 CG LYS A 44 8.241 5.019 -0.595 1.00 0.00 C ATOM 761 CD LYS A 44 9.267 5.614 -1.566 1.00 0.00 C ATOM 762 CE LYS A 44 10.384 6.317 -0.785 1.00 0.00 C ATOM 763 NZ LYS A 44 9.917 7.595 -0.214 1.00 0.00 N ATOM 0 H LYS A 44 5.004 3.478 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 44 6.426 3.143 0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.371 3.705 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.614 5.283 -1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.913 5.778 0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.695 4.216 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.689 4.826 -2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.778 6.323 -2.235 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.736 5.666 0.015 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.232 6.499 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.731 8.133 0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.434 8.148 -0.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.256 7.406 0.566 1.00 0.00 H new ATOM 777 N ASP A 45 4.998 6.123 -0.030 1.00 0.00 N ATOM 778 CA ASP A 45 4.540 7.243 0.780 1.00 0.00 C ATOM 779 C ASP A 45 3.396 6.825 1.704 1.00 0.00 C ATOM 780 O ASP A 45 3.355 7.229 2.866 1.00 0.00 O ATOM 781 CB ASP A 45 4.093 8.374 -0.146 1.00 0.00 C ATOM 782 CG ASP A 45 3.646 9.587 0.658 1.00 0.00 C ATOM 783 OD1 ASP A 45 4.545 10.312 1.133 1.00 0.00 O ATOM 784 OD2 ASP A 45 2.415 9.764 0.782 1.00 0.00 O ATOM 0 H ASP A 45 4.929 6.278 -1.036 1.00 0.00 H new ATOM 0 HA ASP A 45 5.361 7.585 1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.913 8.653 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.275 8.030 -0.779 1.00 0.00 H new ATOM 789 N ARG A 46 2.466 6.022 1.185 1.00 0.00 N ATOM 790 CA ARG A 46 1.298 5.599 1.940 1.00 0.00 C ATOM 791 C ARG A 46 1.686 4.700 3.127 1.00 0.00 C ATOM 792 O ARG A 46 0.902 4.559 4.063 1.00 0.00 O ATOM 793 CB ARG A 46 0.335 4.875 0.989 1.00 0.00 C ATOM 794 CG ARG A 46 -1.034 4.673 1.649 1.00 0.00 C ATOM 795 CD ARG A 46 -1.658 6.028 2.009 1.00 0.00 C ATOM 796 NE ARG A 46 -3.126 5.970 1.947 1.00 0.00 N ATOM 797 CZ ARG A 46 -3.869 5.216 2.775 1.00 0.00 C ATOM 798 NH1 ARG A 46 -3.288 4.502 3.740 1.00 0.00 N ATOM 799 NH2 ARG A 46 -5.197 5.179 2.636 1.00 0.00 N ATOM 0 H ARG A 46 2.505 5.652 0.235 1.00 0.00 H new ATOM 0 HA ARG A 46 0.807 6.476 2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.220 5.453 0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.754 3.909 0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.694 4.129 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.926 4.065 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.345 6.321 3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.292 6.793 1.324 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.604 6.530 1.241 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.275 4.526 3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.857 3.932 4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.648 5.723 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.760 4.606 3.265 1.00 0.00 H new ATOM 813 N TRP A 47 2.880 4.087 3.102 1.00 0.00 N ATOM 814 CA TRP A 47 3.293 3.200 4.184 1.00 0.00 C ATOM 815 C TRP A 47 3.722 3.991 5.417 1.00 0.00 C ATOM 816 O TRP A 47 3.117 3.852 6.474 1.00 0.00 O ATOM 817 CB TRP A 47 4.435 2.288 3.729 1.00 0.00 C ATOM 818 CG TRP A 47 5.106 1.558 4.856 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.421 1.584 5.137 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.510 0.709 5.889 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.706 0.826 6.244 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.555 0.257 6.759 1.00 0.00 C ATOM 823 CE3 TRP A 47 3.197 0.274 6.191 1.00 0.00 C ATOM 824 CZ2 TRP A 47 5.311 -0.578 7.853 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.948 -0.567 7.298 1.00 0.00 C ATOM 826 CH2 TRP A 47 4.003 -0.991 8.124 1.00 0.00 C ATOM 0 H TRP A 47 3.563 4.191 2.352 1.00 0.00 H new ATOM 0 HA TRP A 47 2.433 2.587 4.451 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.046 1.561 3.016 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.178 2.886 3.201 1.00 0.00 H new ATOM 0 HD1 TRP A 47 7.157 2.130 4.565 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.640 0.699 6.634 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.374 0.590 5.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 6.126 -0.901 8.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.939 -0.887 7.511 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.804 -1.635 8.967 1.00 0.00 H new ATOM 837 N ARG A 48 4.782 4.799 5.295 1.00 0.00 N ATOM 838 CA ARG A 48 5.333 5.515 6.445 1.00 0.00 C ATOM 839 C ARG A 48 4.281 6.411 7.108 1.00 0.00 C ATOM 840 O ARG A 48 4.215 6.459 8.335 1.00 0.00 O ATOM 841 CB ARG A 48 6.587 6.302 6.041 1.00 0.00 C ATOM 842 CG ARG A 48 6.289 7.302 4.916 1.00 0.00 C ATOM 843 CD ARG A 48 7.444 7.291 3.911 1.00 0.00 C ATOM 844 NE ARG A 48 7.422 6.046 3.128 1.00 0.00 N ATOM 845 CZ ARG A 48 8.282 5.015 3.292 1.00 0.00 C ATOM 846 NH1 ARG A 48 9.380 5.125 4.054 1.00 0.00 N ATOM 847 NH2 ARG A 48 8.028 3.858 2.679 1.00 0.00 N ATOM 0 H ARG A 48 5.271 4.971 4.416 1.00 0.00 H new ATOM 0 HA ARG A 48 5.631 4.779 7.192 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.978 6.835 6.908 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.363 5.609 5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 48 5.356 7.039 4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 48 6.160 8.303 5.328 1.00 0.00 H new ATOM 0 HD2 ARG A 48 7.365 8.150 3.245 1.00 0.00 H new ATOM 0 HD3 ARG A 48 8.394 7.382 4.437 1.00 0.00 H new ATOM 0 HE ARG A 48 6.705 5.953 2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.585 6.004 4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.010 4.330 4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 48 7.196 3.761 2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 48 8.666 3.070 2.792 1.00 0.00 H new ATOM 861 N THR A 49 3.452 7.108 6.320 1.00 0.00 N ATOM 862 CA THR A 49 2.423 7.974 6.887 1.00 0.00 C ATOM 863 C THR A 49 1.476 7.147 7.770 1.00 0.00 C ATOM 864 O THR A 49 1.039 7.618 8.819 1.00 0.00 O ATOM 865 CB THR A 49 1.675 8.716 5.765 1.00 0.00 C ATOM 866 OG1 THR A 49 0.832 9.696 6.331 1.00 0.00 O ATOM 867 CG2 THR A 49 0.831 7.746 4.940 1.00 0.00 C ATOM 0 H THR A 49 3.476 7.087 5.301 1.00 0.00 H new ATOM 0 HA THR A 49 2.886 8.731 7.520 1.00 0.00 H new ATOM 0 HB THR A 49 2.411 9.184 5.111 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.356 10.170 5.617 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.312 8.294 4.153 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.478 6.992 4.491 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.100 7.259 5.586 1.00 0.00 H new ATOM 875 N MET A 50 1.173 5.905 7.354 1.00 0.00 N ATOM 876 CA MET A 50 0.324 5.014 8.137 1.00 0.00 C ATOM 877 C MET A 50 1.121 4.464 9.317 1.00 0.00 C ATOM 878 O MET A 50 0.556 4.172 10.369 1.00 0.00 O ATOM 879 CB MET A 50 -0.181 3.866 7.255 1.00 0.00 C ATOM 880 CG MET A 50 -1.240 4.381 6.278 1.00 0.00 C ATOM 881 SD MET A 50 -2.838 4.773 7.043 1.00 0.00 S ATOM 882 CE MET A 50 -3.431 3.094 7.373 1.00 0.00 C ATOM 0 H MET A 50 1.508 5.503 6.478 1.00 0.00 H new ATOM 0 HA MET A 50 -0.536 5.567 8.513 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.651 3.427 6.704 1.00 0.00 H new ATOM 0 HB3 MET A 50 -0.602 3.077 7.878 1.00 0.00 H new ATOM 0 HG2 MET A 50 -0.858 5.275 5.785 1.00 0.00 H new ATOM 0 HG3 MET A 50 -1.396 3.631 5.502 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.494 3.124 7.611 1.00 0.00 H new ATOM 0 HE2 MET A 50 -3.274 2.473 6.491 1.00 0.00 H new ATOM 0 HE3 MET A 50 -2.882 2.673 8.215 1.00 0.00 H new ATOM 892 N LYS A 51 2.442 4.334 9.138 1.00 0.00 N ATOM 893 CA LYS A 51 3.332 3.838 10.177 1.00 0.00 C ATOM 894 C LYS A 51 3.638 4.955 11.191 1.00 0.00 C ATOM 895 O LYS A 51 4.704 4.955 11.806 1.00 0.00 O ATOM 896 CB LYS A 51 4.626 3.339 9.511 1.00 0.00 C ATOM 897 CG LYS A 51 5.290 2.262 10.372 1.00 0.00 C ATOM 898 CD LYS A 51 6.772 2.156 10.001 1.00 0.00 C ATOM 899 CE LYS A 51 7.444 1.076 10.853 1.00 0.00 C ATOM 900 NZ LYS A 51 8.880 0.971 10.539 1.00 0.00 N ATOM 0 H LYS A 51 2.916 4.572 8.267 1.00 0.00 H new ATOM 0 HA LYS A 51 2.859 3.018 10.717 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.402 2.936 8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.313 4.173 9.367 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.185 2.509 11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.796 1.303 10.219 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.875 1.914 8.943 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.265 3.115 10.158 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.316 1.310 11.910 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.959 0.116 10.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.311 0.232 11.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.999 0.725 9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.345 1.882 10.729 1.00 0.00 H new ATOM 914 N LYS A 52 2.698 5.907 11.360 1.00 0.00 N ATOM 915 CA LYS A 52 2.858 7.026 12.279 1.00 0.00 C ATOM 916 C LYS A 52 4.165 7.765 11.986 1.00 0.00 C ATOM 917 O LYS A 52 4.923 8.079 12.904 1.00 0.00 O ATOM 918 CB LYS A 52 2.817 6.522 13.729 1.00 0.00 C ATOM 919 CG LYS A 52 1.502 5.780 13.983 1.00 0.00 C ATOM 920 CD LYS A 52 1.397 5.417 15.466 1.00 0.00 C ATOM 921 CE LYS A 52 0.095 4.651 15.716 1.00 0.00 C ATOM 922 NZ LYS A 52 -0.049 4.301 17.139 1.00 0.00 N ATOM 0 H LYS A 52 1.810 5.912 10.858 1.00 0.00 H new ATOM 0 HA LYS A 52 2.036 7.728 12.139 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.662 5.859 13.917 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.911 7.361 14.418 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.658 6.404 13.690 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.458 4.878 13.373 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.251 4.809 15.763 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.422 6.321 16.075 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.754 5.257 15.400 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.081 3.744 15.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.939 3.783 17.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.750 3.703 17.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.059 5.170 17.711 1.00 0.00 H new ATOM 936 N LEU A 53 4.423 8.041 10.701 1.00 0.00 N ATOM 937 CA LEU A 53 5.628 8.741 10.287 1.00 0.00 C ATOM 938 C LEU A 53 5.368 9.440 8.948 1.00 0.00 C ATOM 939 O LEU A 53 5.811 8.893 7.915 1.00 0.00 O ATOM 940 CB LEU A 53 6.791 7.731 10.208 1.00 0.00 C ATOM 941 CG LEU A 53 8.139 8.437 10.423 1.00 0.00 C ATOM 942 CD1 LEU A 53 9.212 7.388 10.719 1.00 0.00 C ATOM 943 CD2 LEU A 53 8.538 9.228 9.171 1.00 0.00 C ATOM 944 OXT LEU A 53 4.567 10.400 8.967 1.00 0.00 O ATOM 0 H LEU A 53 3.804 7.785 9.932 1.00 0.00 H new ATOM 0 HA LEU A 53 5.904 9.509 11.010 1.00 0.00 H new ATOM 0 HB2 LEU A 53 6.657 6.955 10.962 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.785 7.237 9.237 1.00 0.00 H new ATOM 0 HG LEU A 53 8.046 9.128 11.261 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.171 7.882 10.873 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.941 6.834 11.618 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.289 6.699 9.878 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.495 9.721 9.342 1.00 0.00 H new ATOM 0 HD22 LEU A 53 8.626 8.548 8.324 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.777 9.978 8.956 1.00 0.00 H new TER 956 LEU A 53