USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 50 CYS SG : rot 52:sc= -0.0694 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.441 K(o=-0.0078,f=-0.94) USER MOD Set 1.3: A 58 CYS SG : rot 134:sc= 0.502 USER MOD Set 2.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 46 THR OG1 : rot -39:sc= -0.539 USER MOD Set 3.1: A 22 SER OG : rot -132:sc= 0.64 USER MOD Set 3.2: A 35 CYS SG : rot 160:sc= 0.427 USER MOD Set 4.1: A 17 CYS SG : rot 72:sc= -0.358 USER MOD Set 4.2: A 40 CYS SG : rot -119:sc= 0.655 USER MOD Single : A 13 SER OG : rot -1:sc= 0.854 USER MOD Single : A 20 CYS SG : rot 180:sc= 0.00678 USER MOD Single : A 21 ASN : amide:sc= -0.0228 X(o=-0.023,f=-0.5) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -0.0202 (180deg=-0.187) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot -15:sc= 0.195 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.334 K(o=-0.33,f=-1.3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.292) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot -130:sc= -0.763 USER MOD Single : A 54 THR OG1 : rot -55:sc= 0.741 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0023 USER MOD Single : A 56 LYS NZ :NH3+ 152:sc= -0.144 (180deg=-0.566) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.372 -15.699 -29.379 1.00 54.55 N ATOM 2 CA SER A 13 -0.633 -15.760 -30.812 1.00 62.22 C ATOM 3 C SER A 13 0.556 -15.228 -31.604 1.00 1.40 C ATOM 4 O SER A 13 0.652 -15.432 -32.816 1.00 3.22 O ATOM 5 CB SER A 13 -1.890 -14.958 -31.157 1.00 43.24 C ATOM 6 OG SER A 13 -2.358 -14.234 -30.033 1.00 61.21 O ATOM 0 HA SER A 13 -0.790 -16.804 -31.084 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.673 -14.268 -31.973 1.00 43.24 H new ATOM 0 HB3 SER A 13 -2.670 -15.633 -31.509 1.00 43.24 H new ATOM 0 HG SER A 13 -1.784 -14.422 -29.261 1.00 61.21 H new ATOM 12 N LEU A 14 1.463 -14.546 -30.913 1.00 72.42 N ATOM 13 CA LEU A 14 2.649 -13.984 -31.551 1.00 21.44 C ATOM 14 C LEU A 14 3.811 -14.970 -31.504 1.00 53.30 C ATOM 15 O LEU A 14 3.804 -15.919 -30.720 1.00 32.42 O ATOM 16 CB LEU A 14 3.048 -12.675 -30.867 1.00 41.33 C ATOM 17 CG LEU A 14 2.264 -11.432 -31.288 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.464 -11.152 -32.770 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.786 -11.599 -30.970 1.00 11.13 C ATOM 0 H LEU A 14 1.400 -14.369 -29.911 1.00 72.42 H new ATOM 0 HA LEU A 14 2.409 -13.783 -32.595 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.937 -12.803 -29.790 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.106 -12.495 -31.060 1.00 41.33 H new ATOM 0 HG LEU A 14 2.642 -10.580 -30.723 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.899 -10.264 -33.052 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.523 -10.987 -32.969 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.114 -12.005 -33.352 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.244 -10.704 -31.277 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.394 -12.463 -31.507 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.659 -11.750 -29.898 1.00 11.13 H new ATOM 31 N LYS A 15 4.810 -14.739 -32.349 1.00 1.33 N ATOM 32 CA LYS A 15 5.983 -15.603 -32.403 1.00 64.40 C ATOM 33 C LYS A 15 7.181 -14.939 -31.733 1.00 61.14 C ATOM 34 O LYS A 15 7.066 -13.848 -31.176 1.00 41.43 O ATOM 35 CB LYS A 15 6.322 -15.946 -33.856 1.00 20.11 C ATOM 36 CG LYS A 15 5.121 -16.391 -34.673 1.00 42.40 C ATOM 37 CD LYS A 15 4.409 -17.567 -34.023 1.00 32.14 C ATOM 38 CE LYS A 15 5.325 -18.775 -33.903 1.00 34.20 C ATOM 39 NZ LYS A 15 4.573 -20.054 -34.025 1.00 24.40 N ATOM 0 H LYS A 15 4.831 -13.960 -33.007 1.00 1.33 H new ATOM 0 HA LYS A 15 5.752 -16.521 -31.863 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.771 -15.074 -34.331 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.072 -16.737 -33.868 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.426 -15.559 -34.782 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.445 -16.670 -35.676 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.055 -17.278 -33.034 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.530 -17.832 -34.611 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.091 -18.729 -34.677 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.840 -18.746 -32.943 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.232 -20.854 -33.938 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.859 -20.110 -33.271 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.102 -20.093 -34.951 1.00 24.40 H new ATOM 53 N ALA A 16 8.330 -15.604 -31.793 1.00 11.23 N ATOM 54 CA ALA A 16 9.550 -15.075 -31.195 1.00 35.12 C ATOM 55 C ALA A 16 10.650 -14.918 -32.239 1.00 51.43 C ATOM 56 O ALA A 16 11.232 -15.903 -32.695 1.00 20.24 O ATOM 57 CB ALA A 16 10.019 -15.979 -30.065 1.00 5.14 C ATOM 0 H ALA A 16 8.442 -16.509 -32.249 1.00 11.23 H new ATOM 0 HA ALA A 16 9.327 -14.089 -30.788 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.931 -15.572 -29.628 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.244 -16.037 -29.300 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.218 -16.977 -30.456 1.00 5.14 H new ATOM 63 N CYS A 17 10.930 -13.675 -32.615 1.00 62.20 N ATOM 64 CA CYS A 17 11.959 -13.389 -33.607 1.00 74.52 C ATOM 65 C CYS A 17 13.268 -14.086 -33.249 1.00 62.20 C ATOM 66 O CYS A 17 13.537 -14.360 -32.080 1.00 40.35 O ATOM 67 CB CYS A 17 12.185 -11.880 -33.718 1.00 41.25 C ATOM 68 SG CYS A 17 13.072 -11.375 -35.211 1.00 12.21 S ATOM 0 H CYS A 17 10.458 -12.849 -32.247 1.00 62.20 H new ATOM 0 HA CYS A 17 11.617 -13.770 -34.569 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.219 -11.376 -33.694 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.743 -11.542 -32.845 1.00 41.25 H new ATOM 0 HG CYS A 17 12.296 -11.514 -36.245 1.00 12.21 H new ATOM 74 N ILE A 18 14.075 -14.373 -34.265 1.00 63.34 N ATOM 75 CA ILE A 18 15.355 -15.040 -34.057 1.00 40.43 C ATOM 76 C ILE A 18 16.431 -14.045 -33.635 1.00 70.44 C ATOM 77 O ILE A 18 17.591 -14.412 -33.449 1.00 15.35 O ATOM 78 CB ILE A 18 15.821 -15.774 -35.328 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.987 -14.783 -36.484 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.832 -16.868 -35.701 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.445 -15.429 -37.772 1.00 72.43 C ATOM 0 H ILE A 18 13.866 -14.155 -35.239 1.00 63.34 H new ATOM 0 HA ILE A 18 15.205 -15.769 -33.261 1.00 40.43 H new ATOM 0 HB ILE A 18 16.787 -16.237 -35.128 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.037 -14.278 -36.658 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.707 -14.017 -36.195 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.175 -17.377 -36.601 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.758 -17.586 -34.884 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.853 -16.426 -35.885 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.541 -14.668 -38.547 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.410 -15.910 -37.614 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.714 -16.175 -38.085 1.00 72.43 H new ATOM 93 N ARG A 19 16.037 -12.785 -33.484 1.00 35.11 N ATOM 94 CA ARG A 19 16.967 -11.737 -33.083 1.00 51.21 C ATOM 95 C ARG A 19 16.867 -11.465 -31.584 1.00 31.31 C ATOM 96 O ARG A 19 17.784 -11.777 -30.824 1.00 23.30 O ATOM 97 CB ARG A 19 16.690 -10.451 -33.864 1.00 13.22 C ATOM 98 CG ARG A 19 16.756 -10.630 -35.373 1.00 53.33 C ATOM 99 CD ARG A 19 17.291 -9.382 -36.058 1.00 14.43 C ATOM 100 NE ARG A 19 18.746 -9.405 -36.180 1.00 15.31 N ATOM 101 CZ ARG A 19 19.446 -8.465 -36.805 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.828 -7.433 -37.361 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.768 -8.557 -36.873 1.00 0.44 N ATOM 0 H ARG A 19 15.080 -12.465 -33.633 1.00 35.11 H new ATOM 0 HA ARG A 19 17.977 -12.079 -33.307 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.703 -10.077 -33.594 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.412 -9.691 -33.565 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.395 -11.480 -35.612 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.762 -10.860 -35.757 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.846 -9.293 -37.049 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.989 -8.500 -35.493 1.00 14.43 H new ATOM 0 HE ARG A 19 19.252 -10.186 -35.762 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.812 -7.359 -37.310 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.368 -6.713 -37.840 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.247 -9.350 -36.445 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.305 -7.835 -37.353 1.00 0.44 H new ATOM 117 N CYS A 20 15.750 -10.881 -31.169 1.00 40.24 N ATOM 118 CA CYS A 20 15.529 -10.565 -29.762 1.00 64.12 C ATOM 119 C CYS A 20 14.220 -11.171 -29.266 1.00 61.01 C ATOM 120 O CYS A 20 13.662 -10.732 -28.262 1.00 15.34 O ATOM 121 CB CYS A 20 15.514 -9.050 -29.553 1.00 44.34 C ATOM 122 SG CYS A 20 14.473 -8.153 -30.729 1.00 71.43 S ATOM 0 H CYS A 20 14.982 -10.616 -31.786 1.00 40.24 H new ATOM 0 HA CYS A 20 16.349 -10.996 -29.187 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.168 -8.837 -28.542 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.534 -8.674 -29.627 1.00 44.34 H new ATOM 0 HG CYS A 20 14.524 -6.880 -30.470 1.00 71.43 H new ATOM 128 N ASN A 21 13.736 -12.183 -29.979 1.00 52.45 N ATOM 129 CA ASN A 21 12.491 -12.849 -29.613 1.00 43.11 C ATOM 130 C ASN A 21 11.369 -11.834 -29.417 1.00 25.21 C ATOM 131 O ASN A 21 10.891 -11.629 -28.301 1.00 11.14 O ATOM 132 CB ASN A 21 12.683 -13.668 -28.335 1.00 25.00 C ATOM 133 CG ASN A 21 14.045 -14.332 -28.272 1.00 63.52 C ATOM 134 OD1 ASN A 21 15.012 -13.744 -27.787 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.127 -15.562 -28.766 1.00 70.13 N ATOM 0 H ASN A 21 14.187 -12.560 -30.813 1.00 52.45 H new ATOM 0 HA ASN A 21 12.213 -13.519 -30.427 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.558 -13.019 -27.469 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.907 -14.431 -28.276 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.018 -16.058 -28.753 1.00 70.13 H new ATOM 0 HD22 ASN A 21 13.299 -16.010 -29.158 1.00 70.13 H new ATOM 142 N SER A 22 10.952 -11.202 -30.511 1.00 72.44 N ATOM 143 CA SER A 22 9.888 -10.206 -30.458 1.00 71.51 C ATOM 144 C SER A 22 8.578 -10.784 -30.985 1.00 60.42 C ATOM 145 O SER A 22 8.554 -11.792 -31.692 1.00 13.13 O ATOM 146 CB SER A 22 10.278 -8.970 -31.271 1.00 40.32 C ATOM 147 OG SER A 22 9.220 -8.566 -32.123 1.00 55.02 O ATOM 0 H SER A 22 11.334 -11.362 -31.443 1.00 72.44 H new ATOM 0 HA SER A 22 9.744 -9.917 -29.417 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.538 -8.154 -30.596 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.165 -9.187 -31.866 1.00 40.32 H new ATOM 0 HG SER A 22 9.569 -8.404 -33.024 1.00 55.02 H new ATOM 153 N PRO A 23 7.461 -10.129 -30.635 1.00 72.43 N ATOM 154 CA PRO A 23 6.126 -10.558 -31.062 1.00 15.11 C ATOM 155 C PRO A 23 5.898 -10.346 -32.554 1.00 53.44 C ATOM 156 O PRO A 23 5.624 -9.231 -32.998 1.00 32.33 O ATOM 157 CB PRO A 23 5.188 -9.665 -30.246 1.00 14.23 C ATOM 158 CG PRO A 23 5.995 -8.450 -29.940 1.00 55.40 C ATOM 159 CD PRO A 23 7.415 -8.921 -29.795 1.00 62.45 C ATOM 0 HA PRO A 23 5.970 -11.625 -30.900 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.291 -9.413 -30.811 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.861 -10.163 -29.334 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.908 -7.713 -30.738 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.647 -7.971 -29.025 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.125 -8.167 -30.136 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.660 -9.144 -28.757 1.00 62.45 H new ATOM 167 N ALA A 24 6.014 -11.422 -33.325 1.00 62.21 N ATOM 168 CA ALA A 24 5.818 -11.353 -34.768 1.00 41.21 C ATOM 169 C ALA A 24 4.425 -11.840 -35.157 1.00 65.22 C ATOM 170 O ALA A 24 3.999 -12.922 -34.754 1.00 50.24 O ATOM 171 CB ALA A 24 6.883 -12.171 -35.485 1.00 33.23 C ATOM 0 H ALA A 24 6.243 -12.352 -32.974 1.00 62.21 H new ATOM 0 HA ALA A 24 5.909 -10.310 -35.072 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.725 -12.111 -36.562 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.870 -11.778 -35.241 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.818 -13.211 -35.167 1.00 33.23 H new ATOM 177 N LYS A 25 3.719 -11.032 -35.941 1.00 1.21 N ATOM 178 CA LYS A 25 2.375 -11.379 -36.385 1.00 31.24 C ATOM 179 C LYS A 25 2.361 -12.745 -37.063 1.00 23.15 C ATOM 180 O LYS A 25 2.821 -12.892 -38.195 1.00 34.45 O ATOM 181 CB LYS A 25 1.845 -10.314 -37.348 1.00 11.43 C ATOM 182 CG LYS A 25 0.510 -10.675 -37.979 1.00 64.31 C ATOM 183 CD LYS A 25 -0.555 -10.923 -36.924 1.00 22.54 C ATOM 184 CE LYS A 25 -0.804 -9.682 -36.080 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.299 -8.542 -36.902 1.00 72.30 N ATOM 0 H LYS A 25 4.056 -10.132 -36.282 1.00 1.21 H new ATOM 0 HA LYS A 25 1.729 -11.423 -35.508 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.741 -9.371 -36.812 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.579 -10.152 -38.138 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.189 -9.870 -38.640 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.627 -11.566 -38.596 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.483 -11.228 -37.407 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.246 -11.746 -36.280 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.532 -9.912 -35.302 1.00 32.22 H new ATOM 0 HE3 LYS A 25 0.119 -9.393 -35.577 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -1.663 -7.795 -36.276 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -0.519 -8.163 -37.476 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.061 -8.871 -37.529 1.00 72.30 H new ATOM 199 N TYR A 26 1.830 -13.741 -36.363 1.00 14.54 N ATOM 200 CA TYR A 26 1.758 -15.097 -36.897 1.00 5.43 C ATOM 201 C TYR A 26 0.567 -15.248 -37.838 1.00 41.45 C ATOM 202 O TYR A 26 -0.562 -14.899 -37.490 1.00 13.24 O ATOM 203 CB TYR A 26 1.654 -16.111 -35.756 1.00 74.34 C ATOM 204 CG TYR A 26 1.317 -17.511 -36.220 1.00 73.25 C ATOM 205 CD1 TYR A 26 1.985 -18.086 -37.294 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.331 -18.255 -35.586 1.00 43.44 C ATOM 207 CE1 TYR A 26 1.680 -19.365 -37.722 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.021 -19.535 -36.006 1.00 11.23 C ATOM 209 CZ TYR A 26 0.698 -20.085 -37.074 1.00 31.42 C ATOM 210 OH TYR A 26 0.391 -21.357 -37.496 1.00 2.15 O ATOM 0 H TYR A 26 1.443 -13.636 -35.425 1.00 14.54 H new ATOM 0 HA TYR A 26 2.670 -15.288 -37.462 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.600 -16.134 -35.214 1.00 74.34 H new ATOM 0 HB3 TYR A 26 0.892 -15.777 -35.052 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.755 -17.525 -37.803 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -0.203 -17.826 -34.751 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.208 -19.798 -38.559 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.747 -20.101 -35.500 1.00 11.23 H new ATOM 0 HH TYR A 26 -0.321 -21.725 -36.933 1.00 2.15 H new ATOM 220 N ASP A 27 0.826 -15.773 -39.030 1.00 73.02 N ATOM 221 CA ASP A 27 -0.224 -15.974 -40.022 1.00 4.15 C ATOM 222 C ASP A 27 -0.311 -17.440 -40.432 1.00 35.32 C ATOM 223 O ASP A 27 0.314 -17.861 -41.407 1.00 41.34 O ATOM 224 CB ASP A 27 0.034 -15.102 -41.252 1.00 31.34 C ATOM 225 CG ASP A 27 -0.947 -13.950 -41.361 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.141 -14.158 -41.062 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.520 -12.842 -41.747 1.00 24.34 O ATOM 0 H ASP A 27 1.754 -16.067 -39.333 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.174 -15.684 -39.573 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.049 -14.708 -41.208 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.031 -15.717 -42.150 1.00 31.34 H new ATOM 232 N CYS A 28 -1.087 -18.214 -39.683 1.00 72.43 N ATOM 233 CA CYS A 28 -1.255 -19.635 -39.966 1.00 42.21 C ATOM 234 C CYS A 28 -1.644 -19.855 -41.424 1.00 42.24 C ATOM 235 O CYS A 28 -1.357 -20.903 -42.003 1.00 13.44 O ATOM 236 CB CYS A 28 -2.316 -20.239 -39.045 1.00 63.42 C ATOM 237 SG CYS A 28 -2.733 -21.956 -39.427 1.00 43.22 S ATOM 0 H CYS A 28 -1.611 -17.881 -38.874 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.302 -20.132 -39.783 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.963 -20.182 -38.015 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -3.221 -19.634 -39.105 1.00 63.42 H new ATOM 0 HG CYS A 28 -2.290 -22.257 -40.612 1.00 43.22 H new ATOM 243 N TYR A 29 -2.300 -18.861 -42.013 1.00 21.53 N ATOM 244 CA TYR A 29 -2.733 -18.948 -43.402 1.00 33.20 C ATOM 245 C TYR A 29 -1.582 -19.380 -44.306 1.00 53.22 C ATOM 246 O TYR A 29 -1.739 -20.255 -45.158 1.00 74.22 O ATOM 247 CB TYR A 29 -3.287 -17.601 -43.871 1.00 74.22 C ATOM 248 CG TYR A 29 -4.690 -17.685 -44.428 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.795 -17.673 -43.586 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.910 -17.774 -45.798 1.00 34.34 C ATOM 251 CE1 TYR A 29 -7.078 -17.750 -44.091 1.00 70.24 C ATOM 252 CE2 TYR A 29 -6.191 -17.849 -46.311 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.271 -17.837 -45.453 1.00 14.31 C ATOM 254 OH TYR A 29 -8.549 -17.913 -45.960 1.00 20.23 O ATOM 0 H TYR A 29 -2.543 -17.986 -41.550 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.521 -19.699 -43.464 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.278 -16.903 -43.034 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.626 -17.191 -44.635 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.648 -17.602 -42.518 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -4.066 -17.785 -46.472 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.926 -17.742 -43.422 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.346 -17.917 -47.378 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.510 -17.968 -46.938 1.00 20.23 H new ATOM 264 N LEU A 30 -0.423 -18.759 -44.113 1.00 4.24 N ATOM 265 CA LEU A 30 0.757 -19.077 -44.908 1.00 14.30 C ATOM 266 C LEU A 30 1.915 -19.512 -44.016 1.00 30.32 C ATOM 267 O LEU A 30 3.061 -19.576 -44.458 1.00 44.31 O ATOM 268 CB LEU A 30 1.172 -17.868 -45.748 1.00 14.34 C ATOM 269 CG LEU A 30 0.078 -17.249 -46.619 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.670 -16.214 -47.564 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.657 -18.328 -47.400 1.00 31.10 C ATOM 0 H LEU A 30 -0.276 -18.032 -43.412 1.00 4.24 H new ATOM 0 HA LEU A 30 0.504 -19.904 -45.572 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.553 -17.098 -45.077 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.998 -18.166 -46.394 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.639 -16.749 -45.967 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.123 -15.784 -48.176 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.150 -15.425 -46.985 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.408 -16.690 -48.209 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.432 -17.869 -48.014 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.048 -18.857 -48.041 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.115 -19.032 -46.705 1.00 31.10 H new ATOM 283 N GLN A 31 1.606 -19.811 -42.758 1.00 30.13 N ATOM 284 CA GLN A 31 2.621 -20.241 -41.804 1.00 62.14 C ATOM 285 C GLN A 31 3.819 -19.297 -41.821 1.00 23.35 C ATOM 286 O GLN A 31 4.964 -19.734 -41.938 1.00 45.25 O ATOM 287 CB GLN A 31 3.075 -21.667 -42.119 1.00 64.41 C ATOM 288 CG GLN A 31 2.039 -22.725 -41.779 1.00 15.13 C ATOM 289 CD GLN A 31 1.123 -23.042 -42.944 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.536 -22.993 -44.103 1.00 1.42 O ATOM 291 NE2 GLN A 31 -0.127 -23.370 -42.643 1.00 32.40 N ATOM 0 H GLN A 31 0.661 -19.763 -42.376 1.00 30.13 H new ATOM 0 HA GLN A 31 2.180 -20.220 -40.808 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.318 -21.736 -43.179 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.991 -21.878 -41.568 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.547 -23.636 -41.463 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.441 -22.384 -40.934 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.426 -23.398 -41.668 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.789 -23.594 -43.386 1.00 32.40 H new ATOM 300 N ARG A 32 3.547 -18.001 -41.704 1.00 62.41 N ATOM 301 CA ARG A 32 4.602 -16.995 -41.707 1.00 24.12 C ATOM 302 C ARG A 32 4.484 -16.079 -40.492 1.00 22.40 C ATOM 303 O ARG A 32 3.425 -15.986 -39.873 1.00 34.44 O ATOM 304 CB ARG A 32 4.542 -16.167 -42.992 1.00 34.23 C ATOM 305 CG ARG A 32 3.161 -15.608 -43.292 1.00 2.22 C ATOM 306 CD ARG A 32 3.141 -14.091 -43.197 1.00 13.30 C ATOM 307 NE ARG A 32 3.971 -13.467 -44.224 1.00 43.31 N ATOM 308 CZ ARG A 32 3.823 -12.210 -44.625 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.882 -11.446 -44.090 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.618 -11.714 -45.565 1.00 70.13 N ATOM 0 H ARG A 32 2.605 -17.623 -41.606 1.00 62.41 H new ATOM 0 HA ARG A 32 5.561 -17.510 -41.659 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.250 -15.342 -42.916 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.864 -16.787 -43.829 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.852 -15.915 -44.291 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.438 -16.027 -42.592 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.115 -13.735 -43.294 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.492 -13.785 -42.212 1.00 13.30 H new ATOM 0 HE ARG A 32 4.705 -14.028 -44.657 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.268 -11.823 -43.368 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.771 -10.481 -44.400 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.343 -12.299 -45.980 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.503 -10.748 -45.872 1.00 70.13 H new ATOM 324 N ALA A 33 5.580 -15.406 -40.157 1.00 72.40 N ATOM 325 CA ALA A 33 5.601 -14.497 -39.019 1.00 21.14 C ATOM 326 C ALA A 33 6.346 -13.211 -39.356 1.00 52.21 C ATOM 327 O ALA A 33 7.452 -13.245 -39.896 1.00 45.10 O ATOM 328 CB ALA A 33 6.232 -15.175 -37.813 1.00 72.44 C ATOM 0 H ALA A 33 6.466 -15.474 -40.659 1.00 72.40 H new ATOM 0 HA ALA A 33 4.571 -14.235 -38.777 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.241 -14.484 -36.970 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.654 -16.061 -37.550 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.254 -15.467 -38.053 1.00 72.44 H new ATOM 334 N THR A 34 5.734 -12.075 -39.033 1.00 23.15 N ATOM 335 CA THR A 34 6.340 -10.777 -39.303 1.00 33.41 C ATOM 336 C THR A 34 6.622 -10.022 -38.010 1.00 5.30 C ATOM 337 O THR A 34 5.703 -9.679 -37.267 1.00 54.04 O ATOM 338 CB THR A 34 5.435 -9.912 -40.203 1.00 43.13 C ATOM 339 OG1 THR A 34 4.248 -10.634 -40.542 1.00 65.22 O ATOM 340 CG2 THR A 34 6.168 -9.503 -41.472 1.00 71.24 C ATOM 0 H THR A 34 4.819 -12.028 -38.584 1.00 23.15 H new ATOM 0 HA THR A 34 7.280 -10.968 -39.821 1.00 33.41 H new ATOM 0 HB THR A 34 5.165 -9.011 -39.652 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.678 -10.077 -41.112 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.510 -8.893 -42.092 1.00 71.24 H new ATOM 0 HG22 THR A 34 7.056 -8.927 -41.210 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.464 -10.395 -42.025 1.00 71.24 H new ATOM 348 N CYS A 35 7.900 -9.766 -37.747 1.00 73.14 N ATOM 349 CA CYS A 35 8.304 -9.051 -36.542 1.00 75.31 C ATOM 350 C CYS A 35 7.555 -7.728 -36.418 1.00 1.03 C ATOM 351 O CYS A 35 7.448 -6.970 -37.382 1.00 30.33 O ATOM 352 CB CYS A 35 9.813 -8.799 -36.556 1.00 1.31 C ATOM 353 SG CYS A 35 10.452 -8.067 -35.032 1.00 73.42 S ATOM 0 H CYS A 35 8.673 -10.043 -38.352 1.00 73.14 H new ATOM 0 HA CYS A 35 8.055 -9.670 -35.680 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.327 -9.743 -36.736 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.053 -8.141 -37.391 1.00 1.31 H new ATOM 0 HG CYS A 35 11.733 -8.277 -34.953 1.00 73.42 H new ATOM 359 N LYS A 36 7.038 -7.456 -35.225 1.00 32.33 N ATOM 360 CA LYS A 36 6.299 -6.226 -34.973 1.00 1.23 C ATOM 361 C LYS A 36 7.197 -5.172 -34.332 1.00 72.43 C ATOM 362 O LYS A 36 6.736 -4.343 -33.550 1.00 75.23 O ATOM 363 CB LYS A 36 5.097 -6.504 -34.067 1.00 33.23 C ATOM 364 CG LYS A 36 4.079 -7.451 -34.680 1.00 74.31 C ATOM 365 CD LYS A 36 3.185 -6.736 -35.680 1.00 42.52 C ATOM 366 CE LYS A 36 3.771 -6.778 -37.082 1.00 43.52 C ATOM 367 NZ LYS A 36 2.713 -6.924 -38.121 1.00 24.20 N ATOM 0 H LYS A 36 7.118 -8.072 -34.416 1.00 32.33 H new ATOM 0 HA LYS A 36 5.945 -5.844 -35.930 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.452 -6.925 -33.126 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.606 -5.560 -33.829 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.597 -8.272 -35.175 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.467 -7.889 -33.892 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.198 -7.199 -35.683 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.050 -5.699 -35.372 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.338 -5.865 -37.266 1.00 43.52 H new ATOM 0 HE3 LYS A 36 4.472 -7.609 -37.158 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 2.993 -6.405 -38.977 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 2.589 -7.931 -38.351 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.817 -6.539 -37.760 1.00 24.20 H new ATOM 381 N ARG A 37 8.482 -5.212 -34.673 1.00 23.51 N ATOM 382 CA ARG A 37 9.444 -4.260 -34.131 1.00 24.52 C ATOM 383 C ARG A 37 9.901 -3.277 -35.205 1.00 41.40 C ATOM 384 O ARG A 37 10.315 -3.680 -36.291 1.00 10.41 O ATOM 385 CB ARG A 37 10.654 -4.999 -33.554 1.00 54.40 C ATOM 386 CG ARG A 37 11.525 -4.133 -32.658 1.00 3.43 C ATOM 387 CD ARG A 37 11.886 -4.853 -31.368 1.00 15.42 C ATOM 388 NE ARG A 37 12.165 -3.918 -30.281 1.00 74.32 N ATOM 389 CZ ARG A 37 13.320 -3.275 -30.144 1.00 41.30 C ATOM 390 NH1 ARG A 37 14.296 -3.464 -31.020 1.00 71.50 N ATOM 391 NH2 ARG A 37 13.499 -2.441 -29.128 1.00 51.00 N ATOM 0 H ARG A 37 8.880 -5.892 -35.321 1.00 23.51 H new ATOM 0 HA ARG A 37 8.954 -3.700 -33.335 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.305 -5.861 -32.985 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.260 -5.383 -34.375 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.436 -3.858 -33.190 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.001 -3.206 -32.424 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.067 -5.512 -31.079 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.759 -5.484 -31.537 1.00 15.42 H new ATOM 0 HE ARG A 37 11.434 -3.750 -29.590 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.162 -4.105 -31.802 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.181 -2.969 -30.912 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.750 -2.293 -28.452 1.00 51.00 H new ATOM 0 HH22 ARG A 37 14.386 -1.948 -29.023 1.00 51.00 H new ATOM 405 N GLU A 38 9.821 -1.988 -34.892 1.00 11.22 N ATOM 406 CA GLU A 38 10.224 -0.948 -35.832 1.00 72.42 C ATOM 407 C GLU A 38 11.665 -1.156 -36.288 1.00 51.14 C ATOM 408 O GLU A 38 12.056 -0.714 -37.367 1.00 12.24 O ATOM 409 CB GLU A 38 10.075 0.434 -35.193 1.00 2.35 C ATOM 410 CG GLU A 38 8.630 0.834 -34.938 1.00 42.51 C ATOM 411 CD GLU A 38 8.461 1.623 -33.655 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.457 1.000 -32.572 1.00 1.51 O ATOM 413 OE2 GLU A 38 8.330 2.862 -33.733 1.00 11.11 O ATOM 0 H GLU A 38 9.481 -1.639 -33.996 1.00 11.22 H new ATOM 0 HA GLU A 38 9.572 -1.010 -36.703 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.620 0.449 -34.249 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.540 1.177 -35.841 1.00 2.35 H new ATOM 0 HG2 GLU A 38 8.268 1.429 -35.776 1.00 42.51 H new ATOM 0 HG3 GLU A 38 8.011 -0.062 -34.893 1.00 42.51 H new ATOM 420 N GLY A 39 12.451 -1.833 -35.456 1.00 41.14 N ATOM 421 CA GLY A 39 13.840 -2.088 -35.790 1.00 53.24 C ATOM 422 C GLY A 39 14.000 -3.235 -36.768 1.00 45.11 C ATOM 423 O GLY A 39 15.004 -3.320 -37.476 1.00 31.14 O ATOM 0 H GLY A 39 12.150 -2.209 -34.557 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.279 -1.186 -36.217 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.394 -2.312 -34.879 1.00 53.24 H new ATOM 427 N CYS A 40 13.009 -4.120 -36.807 1.00 64.25 N ATOM 428 CA CYS A 40 13.047 -5.270 -37.704 1.00 15.44 C ATOM 429 C CYS A 40 11.969 -5.156 -38.778 1.00 64.11 C ATOM 430 O CYS A 40 12.250 -4.786 -39.917 1.00 5.04 O ATOM 431 CB CYS A 40 12.862 -6.566 -36.914 1.00 52.50 C ATOM 432 SG CYS A 40 14.385 -7.507 -36.673 1.00 3.34 S ATOM 0 H CYS A 40 12.171 -4.063 -36.229 1.00 64.25 H new ATOM 0 HA CYS A 40 14.021 -5.288 -38.192 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.437 -6.327 -35.939 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.138 -7.194 -37.432 1.00 52.50 H new ATOM 0 HG CYS A 40 14.261 -8.680 -37.219 1.00 3.34 H new ATOM 438 N GLY A 41 10.734 -5.479 -38.407 1.00 63.34 N ATOM 439 CA GLY A 41 9.633 -5.408 -39.350 1.00 1.13 C ATOM 440 C GLY A 41 9.945 -6.108 -40.657 1.00 72.40 C ATOM 441 O GLY A 41 9.991 -5.475 -41.713 1.00 30.33 O ATOM 0 H GLY A 41 10.476 -5.789 -37.470 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.746 -5.857 -38.903 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.395 -4.363 -39.549 1.00 1.13 H new ATOM 445 N PHE A 42 10.159 -7.417 -40.590 1.00 73.22 N ATOM 446 CA PHE A 42 10.471 -8.204 -41.777 1.00 70.21 C ATOM 447 C PHE A 42 9.650 -9.489 -41.810 1.00 50.02 C ATOM 448 O PHE A 42 9.360 -10.079 -40.769 1.00 63.35 O ATOM 449 CB PHE A 42 11.963 -8.538 -41.818 1.00 1.45 C ATOM 450 CG PHE A 42 12.398 -9.475 -40.727 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.343 -9.086 -39.398 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.860 -10.745 -41.031 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.742 -9.946 -38.393 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.261 -11.610 -40.030 1.00 70.54 C ATOM 455 CZ PHE A 42 13.200 -11.210 -38.709 1.00 63.12 C ATOM 0 H PHE A 42 10.122 -7.956 -39.725 1.00 73.22 H new ATOM 0 HA PHE A 42 10.216 -7.608 -42.653 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.201 -8.983 -42.784 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.536 -7.614 -41.742 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.984 -8.099 -39.145 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.907 -11.063 -42.062 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.696 -9.630 -37.361 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.621 -12.597 -40.280 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.510 -11.885 -37.925 1.00 63.12 H new ATOM 465 N ASP A 43 9.277 -9.916 -43.011 1.00 10.15 N ATOM 466 CA ASP A 43 8.490 -11.131 -43.181 1.00 22.42 C ATOM 467 C ASP A 43 9.395 -12.352 -43.312 1.00 12.33 C ATOM 468 O ASP A 43 10.451 -12.290 -43.944 1.00 53.25 O ATOM 469 CB ASP A 43 7.590 -11.014 -44.412 1.00 53.24 C ATOM 470 CG ASP A 43 6.988 -9.630 -44.560 1.00 30.14 C ATOM 471 OD1 ASP A 43 7.736 -8.692 -44.908 1.00 54.03 O ATOM 472 OD2 ASP A 43 5.770 -9.485 -44.328 1.00 33.01 O ATOM 0 H ASP A 43 9.507 -9.438 -43.882 1.00 10.15 H new ATOM 0 HA ASP A 43 7.867 -11.256 -42.296 1.00 22.42 H new ATOM 0 HB2 ASP A 43 8.168 -11.253 -45.305 1.00 53.24 H new ATOM 0 HB3 ASP A 43 6.789 -11.750 -44.344 1.00 53.24 H new ATOM 477 N TYR A 44 8.977 -13.459 -42.710 1.00 2.32 N ATOM 478 CA TYR A 44 9.751 -14.694 -42.757 1.00 44.10 C ATOM 479 C TYR A 44 8.905 -15.886 -42.318 1.00 75.24 C ATOM 480 O TYR A 44 7.885 -15.723 -41.648 1.00 34.10 O ATOM 481 CB TYR A 44 10.989 -14.578 -41.865 1.00 33.51 C ATOM 482 CG TYR A 44 10.669 -14.238 -40.426 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.353 -12.939 -40.052 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.682 -15.220 -39.441 1.00 1.20 C ATOM 485 CE1 TYR A 44 10.060 -12.625 -38.739 1.00 41.44 C ATOM 486 CE2 TYR A 44 10.389 -14.915 -38.127 1.00 42.45 C ATOM 487 CZ TYR A 44 10.080 -13.616 -37.780 1.00 43.31 C ATOM 488 OH TYR A 44 9.788 -13.307 -36.472 1.00 24.35 O ATOM 0 H TYR A 44 8.106 -13.527 -42.183 1.00 2.32 H new ATOM 0 HA TYR A 44 10.066 -14.856 -43.788 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.537 -15.520 -41.894 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.650 -13.812 -42.272 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.336 -12.161 -40.800 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.925 -16.238 -39.709 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.817 -11.609 -38.465 1.00 41.44 H new ATOM 0 HE2 TYR A 44 10.402 -15.689 -37.374 1.00 42.45 H new ATOM 0 HH TYR A 44 9.845 -14.117 -35.924 1.00 24.35 H new ATOM 498 N CYS A 45 9.336 -17.081 -42.702 1.00 24.21 N ATOM 499 CA CYS A 45 8.619 -18.302 -42.350 1.00 33.24 C ATOM 500 C CYS A 45 8.607 -18.509 -40.839 1.00 42.22 C ATOM 501 O CYS A 45 9.638 -18.385 -40.175 1.00 42.24 O ATOM 502 CB CYS A 45 9.258 -19.510 -43.037 1.00 65.31 C ATOM 503 SG CYS A 45 8.075 -20.600 -43.862 1.00 72.22 S ATOM 0 H CYS A 45 10.178 -17.232 -43.257 1.00 24.21 H new ATOM 0 HA CYS A 45 7.589 -18.201 -42.693 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.983 -19.156 -43.770 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.811 -20.086 -42.295 1.00 65.31 H new ATOM 0 HG CYS A 45 8.710 -21.590 -44.415 1.00 72.22 H new ATOM 509 N THR A 46 7.434 -18.823 -40.299 1.00 45.13 N ATOM 510 CA THR A 46 7.286 -19.043 -38.866 1.00 53.23 C ATOM 511 C THR A 46 7.655 -20.474 -38.489 1.00 75.43 C ATOM 512 O THR A 46 7.826 -20.793 -37.312 1.00 12.30 O ATOM 513 CB THR A 46 5.846 -18.757 -38.398 1.00 33.02 C ATOM 514 OG1 THR A 46 5.790 -18.747 -36.968 1.00 50.32 O ATOM 515 CG2 THR A 46 4.883 -19.801 -38.942 1.00 60.34 C ATOM 0 H THR A 46 6.572 -18.931 -40.833 1.00 45.13 H new ATOM 0 HA THR A 46 7.966 -18.351 -38.369 1.00 53.23 H new ATOM 0 HB THR A 46 5.550 -17.780 -38.780 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.365 -19.457 -36.613 1.00 50.32 H new ATOM 0 HG21 THR A 46 3.873 -19.578 -38.598 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.907 -19.786 -40.032 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.178 -20.788 -38.586 1.00 60.34 H new ATOM 523 N LYS A 47 7.778 -21.333 -39.496 1.00 73.01 N ATOM 524 CA LYS A 47 8.130 -22.730 -39.271 1.00 3.20 C ATOM 525 C LYS A 47 9.624 -22.956 -39.477 1.00 40.13 C ATOM 526 O LYS A 47 10.251 -23.723 -38.746 1.00 32.23 O ATOM 527 CB LYS A 47 7.333 -23.636 -40.214 1.00 12.33 C ATOM 528 CG LYS A 47 5.856 -23.288 -40.286 1.00 54.30 C ATOM 529 CD LYS A 47 5.159 -23.530 -38.958 1.00 42.31 C ATOM 530 CE LYS A 47 4.684 -24.970 -38.833 1.00 5.03 C ATOM 531 NZ LYS A 47 4.190 -25.273 -37.461 1.00 41.35 N ATOM 0 H LYS A 47 7.639 -21.086 -40.476 1.00 73.01 H new ATOM 0 HA LYS A 47 7.882 -22.979 -38.239 1.00 3.20 H new ATOM 0 HB2 LYS A 47 7.762 -23.573 -41.214 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.439 -24.670 -39.887 1.00 12.33 H new ATOM 0 HG2 LYS A 47 5.741 -22.243 -40.572 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.378 -23.885 -41.062 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.841 -23.298 -38.140 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.308 -22.855 -38.864 1.00 42.31 H new ATOM 0 HE2 LYS A 47 3.888 -25.154 -39.555 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.502 -25.646 -39.082 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.875 -26.263 -37.416 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.957 -25.122 -36.775 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.392 -24.646 -37.233 1.00 41.35 H new ATOM 545 N CYS A 48 10.188 -22.281 -40.472 1.00 22.31 N ATOM 546 CA CYS A 48 11.609 -22.406 -40.773 1.00 44.21 C ATOM 547 C CYS A 48 12.399 -21.255 -40.159 1.00 62.21 C ATOM 548 O CYS A 48 13.623 -21.321 -40.041 1.00 41.41 O ATOM 549 CB CYS A 48 11.831 -22.444 -42.286 1.00 21.14 C ATOM 550 SG CYS A 48 11.043 -23.846 -43.113 1.00 44.03 S ATOM 0 H CYS A 48 9.682 -21.641 -41.084 1.00 22.31 H new ATOM 0 HA CYS A 48 11.966 -23.340 -40.338 1.00 44.21 H new ATOM 0 HB2 CYS A 48 11.452 -21.519 -42.721 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.902 -22.474 -42.485 1.00 21.14 H new ATOM 0 HG CYS A 48 11.286 -23.790 -44.389 1.00 44.03 H new ATOM 556 N LEU A 49 11.690 -20.199 -39.772 1.00 50.22 N ATOM 557 CA LEU A 49 12.325 -19.031 -39.171 1.00 13.21 C ATOM 558 C LEU A 49 13.363 -18.431 -40.115 1.00 25.14 C ATOM 559 O LEU A 49 14.281 -17.734 -39.681 1.00 12.53 O ATOM 560 CB LEU A 49 12.985 -19.410 -37.845 1.00 40.10 C ATOM 561 CG LEU A 49 12.043 -19.897 -36.742 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.804 -20.097 -35.440 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.899 -18.914 -36.546 1.00 44.23 C ATOM 0 H LEU A 49 10.677 -20.128 -39.864 1.00 50.22 H new ATOM 0 HA LEU A 49 11.553 -18.284 -38.985 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.721 -20.191 -38.038 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.531 -18.543 -37.473 1.00 40.10 H new ATOM 0 HG LEU A 49 11.624 -20.856 -37.046 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.118 -20.443 -34.667 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.589 -20.839 -35.588 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.251 -19.152 -35.131 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.239 -19.276 -35.758 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.300 -17.940 -36.264 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.337 -18.820 -37.475 1.00 44.23 H new ATOM 575 N CYS A 50 13.209 -18.702 -41.406 1.00 33.02 N ATOM 576 CA CYS A 50 14.132 -18.187 -42.411 1.00 23.04 C ATOM 577 C CYS A 50 13.391 -17.356 -43.454 1.00 52.34 C ATOM 578 O CYS A 50 12.188 -17.128 -43.340 1.00 11.33 O ATOM 579 CB CYS A 50 14.873 -19.338 -43.091 1.00 4.21 C ATOM 580 SG CYS A 50 13.839 -20.341 -44.182 1.00 43.42 S ATOM 0 H CYS A 50 12.454 -19.275 -41.782 1.00 33.02 H new ATOM 0 HA CYS A 50 14.856 -17.545 -41.909 1.00 23.04 H new ATOM 0 HB2 CYS A 50 15.703 -18.931 -43.668 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.304 -19.982 -42.324 1.00 4.21 H new ATOM 0 HG CYS A 50 13.222 -19.569 -45.027 1.00 43.42 H new ATOM 586 N ASN A 51 14.119 -16.907 -44.471 1.00 4.31 N ATOM 587 CA ASN A 51 13.532 -16.100 -45.535 1.00 50.42 C ATOM 588 C ASN A 51 12.274 -16.762 -46.088 1.00 63.31 C ATOM 589 O ASN A 51 12.272 -17.953 -46.399 1.00 45.33 O ATOM 590 CB ASN A 51 14.545 -15.885 -46.660 1.00 31.11 C ATOM 591 CG ASN A 51 15.377 -14.632 -46.459 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.163 -13.619 -47.123 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.332 -14.698 -45.538 1.00 73.32 N ATOM 0 H ASN A 51 15.117 -17.088 -44.581 1.00 4.31 H new ATOM 0 HA ASN A 51 13.258 -15.133 -45.114 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.205 -16.750 -46.721 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.018 -15.819 -47.612 1.00 31.11 H new ATOM 0 HD21 ASN A 51 16.924 -13.887 -45.358 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.474 -15.560 -45.011 1.00 73.32 H new ATOM 600 N TYR A 52 11.205 -15.982 -46.208 1.00 10.21 N ATOM 601 CA TYR A 52 9.939 -16.492 -46.723 1.00 3.30 C ATOM 602 C TYR A 52 9.994 -16.655 -48.238 1.00 11.34 C ATOM 603 O TYR A 52 10.749 -15.963 -48.923 1.00 43.52 O ATOM 604 CB TYR A 52 8.795 -15.554 -46.339 1.00 62.00 C ATOM 605 CG TYR A 52 7.430 -16.072 -46.735 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.735 -16.953 -45.916 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.837 -15.680 -47.929 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.488 -17.429 -46.275 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.590 -16.150 -48.295 1.00 40.11 C ATOM 610 CZ TYR A 52 4.920 -17.024 -47.465 1.00 10.14 C ATOM 611 OH TYR A 52 3.678 -17.495 -47.826 1.00 44.14 O ATOM 0 H TYR A 52 11.190 -14.994 -45.956 1.00 10.21 H new ATOM 0 HA TYR A 52 9.761 -17.471 -46.278 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.815 -15.392 -45.261 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.957 -14.584 -46.810 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.176 -17.271 -44.983 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.359 -14.997 -48.582 1.00 40.52 H new ATOM 0 HE1 TYR A 52 4.961 -18.114 -45.627 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.143 -15.835 -49.226 1.00 40.11 H new ATOM 0 HH TYR A 52 3.711 -17.835 -48.744 1.00 44.14 H new ATOM 621 N HIS A 53 9.186 -17.574 -48.757 1.00 4.35 N ATOM 622 CA HIS A 53 9.140 -17.829 -50.193 1.00 64.30 C ATOM 623 C HIS A 53 8.463 -16.674 -50.927 1.00 15.24 C ATOM 624 O HIS A 53 7.275 -16.737 -51.244 1.00 43.01 O ATOM 625 CB HIS A 53 8.397 -19.134 -50.477 1.00 71.52 C ATOM 626 CG HIS A 53 8.927 -20.305 -49.708 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.615 -21.344 -50.298 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.869 -20.596 -48.387 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.955 -22.225 -49.374 1.00 25.11 C ATOM 630 NE2 HIS A 53 9.515 -21.794 -48.205 1.00 3.24 N ATOM 0 H HIS A 53 8.554 -18.154 -48.205 1.00 4.35 H new ATOM 0 HA HIS A 53 10.164 -17.917 -50.555 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.342 -19.001 -50.239 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.458 -19.352 -51.543 1.00 71.52 H new ATOM 0 HD2 HIS A 53 8.402 -19.997 -47.619 1.00 32.41 H new ATOM 0 HE1 HIS A 53 10.500 -23.142 -49.545 1.00 25.11 H new ATOM 0 HE2 HIS A 53 9.636 -22.273 -47.313 1.00 3.24 H new ATOM 638 N THR A 54 9.228 -15.620 -51.193 1.00 13.33 N ATOM 639 CA THR A 54 8.702 -14.451 -51.887 1.00 44.32 C ATOM 640 C THR A 54 9.828 -13.537 -52.355 1.00 72.52 C ATOM 641 O THR A 54 9.648 -12.325 -52.479 1.00 50.04 O ATOM 642 CB THR A 54 7.743 -13.648 -50.990 1.00 14.14 C ATOM 643 OG1 THR A 54 7.095 -12.627 -51.755 1.00 5.42 O ATOM 644 CG2 THR A 54 8.492 -13.018 -49.825 1.00 10.02 C ATOM 0 H THR A 54 10.213 -15.552 -50.939 1.00 13.33 H new ATOM 0 HA THR A 54 8.153 -14.819 -52.753 1.00 44.32 H new ATOM 0 HB THR A 54 6.994 -14.333 -50.592 1.00 14.14 H new ATOM 0 HG1 THR A 54 7.770 -12.066 -52.190 1.00 5.42 H new ATOM 0 HG21 THR A 54 7.794 -12.456 -49.205 1.00 10.02 H new ATOM 0 HG22 THR A 54 8.959 -13.800 -49.227 1.00 10.02 H new ATOM 0 HG23 THR A 54 9.260 -12.346 -50.207 1.00 10.02 H new ATOM 652 N THR A 55 10.994 -14.124 -52.612 1.00 70.34 N ATOM 653 CA THR A 55 12.150 -13.361 -53.065 1.00 74.04 C ATOM 654 C THR A 55 12.942 -14.134 -54.114 1.00 72.22 C ATOM 655 O THR A 55 14.152 -13.953 -54.251 1.00 51.52 O ATOM 656 CB THR A 55 13.083 -13.006 -51.892 1.00 42.12 C ATOM 657 OG1 THR A 55 12.310 -12.716 -50.722 1.00 45.20 O ATOM 658 CG2 THR A 55 13.957 -11.810 -52.239 1.00 33.30 C ATOM 0 H THR A 55 11.162 -15.125 -52.514 1.00 70.34 H new ATOM 0 HA THR A 55 11.768 -12.441 -53.507 1.00 74.04 H new ATOM 0 HB THR A 55 13.728 -13.863 -51.697 1.00 42.12 H new ATOM 0 HG1 THR A 55 12.910 -12.493 -49.980 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.607 -11.578 -51.396 1.00 33.30 H new ATOM 0 HG22 THR A 55 14.565 -12.045 -53.112 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.325 -10.949 -52.458 1.00 33.30 H new ATOM 666 N LYS A 56 12.252 -14.997 -54.853 1.00 0.34 N ATOM 667 CA LYS A 56 12.889 -15.797 -55.891 1.00 21.35 C ATOM 668 C LYS A 56 13.910 -16.758 -55.288 1.00 34.14 C ATOM 669 O LYS A 56 14.731 -17.334 -56.002 1.00 30.41 O ATOM 670 CB LYS A 56 13.573 -14.889 -56.915 1.00 23.00 C ATOM 671 CG LYS A 56 12.802 -14.752 -58.217 1.00 4.20 C ATOM 672 CD LYS A 56 13.432 -15.573 -59.328 1.00 4.51 C ATOM 673 CE LYS A 56 12.629 -16.832 -59.616 1.00 33.14 C ATOM 674 NZ LYS A 56 11.254 -16.517 -60.092 1.00 51.13 N ATOM 0 H LYS A 56 11.250 -15.160 -54.751 1.00 0.34 H new ATOM 0 HA LYS A 56 12.116 -16.381 -56.390 1.00 21.35 H new ATOM 0 HB2 LYS A 56 13.709 -13.900 -56.477 1.00 23.00 H new ATOM 0 HB3 LYS A 56 14.567 -15.282 -57.130 1.00 23.00 H new ATOM 0 HG2 LYS A 56 11.771 -15.073 -58.066 1.00 4.20 H new ATOM 0 HG3 LYS A 56 12.769 -13.703 -58.512 1.00 4.20 H new ATOM 0 HD2 LYS A 56 13.501 -14.970 -60.233 1.00 4.51 H new ATOM 0 HD3 LYS A 56 14.450 -15.846 -59.048 1.00 4.51 H new ATOM 0 HE2 LYS A 56 13.146 -17.428 -60.368 1.00 33.14 H new ATOM 0 HE3 LYS A 56 12.570 -17.440 -58.713 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 10.913 -17.287 -60.703 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 10.618 -16.416 -59.275 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 11.268 -15.628 -60.631 1.00 51.13 H new ATOM 688 N ASP A 57 13.850 -16.926 -53.972 1.00 34.30 N ATOM 689 CA ASP A 57 14.767 -17.819 -53.274 1.00 4.32 C ATOM 690 C ASP A 57 14.473 -17.839 -51.777 1.00 71.11 C ATOM 691 O ASP A 57 14.565 -16.811 -51.103 1.00 21.13 O ATOM 692 CB ASP A 57 16.215 -17.390 -53.516 1.00 1.12 C ATOM 693 CG ASP A 57 17.188 -18.078 -52.578 1.00 14.23 C ATOM 694 OD1 ASP A 57 17.670 -19.177 -52.925 1.00 44.13 O ATOM 695 OD2 ASP A 57 17.468 -17.517 -51.498 1.00 70.23 O ATOM 0 H ASP A 57 13.176 -16.456 -53.367 1.00 34.30 H new ATOM 0 HA ASP A 57 14.624 -18.825 -53.668 1.00 4.32 H new ATOM 0 HB2 ASP A 57 16.489 -17.613 -54.547 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.297 -16.310 -53.391 1.00 1.12 H new ATOM 700 N CYS A 58 14.119 -19.011 -51.263 1.00 21.21 N ATOM 701 CA CYS A 58 13.810 -19.163 -49.846 1.00 3.22 C ATOM 702 C CYS A 58 15.087 -19.280 -49.020 1.00 54.11 C ATOM 703 O CYS A 58 15.475 -18.342 -48.322 1.00 75.20 O ATOM 704 CB CYS A 58 12.931 -20.395 -49.624 1.00 64.10 C ATOM 705 SG CYS A 58 12.656 -20.802 -47.884 1.00 23.34 S ATOM 0 H CYS A 58 14.039 -19.870 -51.806 1.00 21.21 H new ATOM 0 HA CYS A 58 13.268 -18.275 -49.521 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.966 -20.231 -50.105 1.00 64.10 H new ATOM 0 HB3 CYS A 58 13.392 -21.251 -50.118 1.00 64.10 H new ATOM 0 HG CYS A 58 11.395 -21.051 -47.691 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.395 -8.509 -33.754 1.00 51.24 ZN HETATM 713 ZN ZN A 102 10.716 -21.617 -45.425 1.00 51.10 ZN