USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=24 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 48 CYS SG : rot 100:sc= 1.02 USER MOD Set 1.2: A 50 CYS SG : rot 56:sc= 1.52 USER MOD Set 1.3: A 58 CYS SG : rot 57:sc= 0.714 USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= 1.12 USER MOD Set 2.2: A 22 SER OG : rot 94:sc= 1.36 USER MOD Set 3.1: A 17 CYS SG : rot 71:sc= -0.327 USER MOD Set 3.2: A 40 CYS SG : rot -117:sc= 0.531 USER MOD Set 4.1: A 15 LYS NZ :NH3+ -141:sc= 0.0219 (180deg=0) USER MOD Set 4.2: A 46 THR OG1 : rot -21:sc= 0.541 USER MOD Single : A 13 SER OG : rot 15:sc= 0.805 USER MOD Single : A 21 ASN :FLIP amide:sc= -2.76! C(o=-3.4!,f=-2.8!) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.204 (180deg=-0.771) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc=-0.00165 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.477 K(o=-0.48,f=-1.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 160:sc= -0.647 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 45 CYS SG : rot -21:sc= 0.786 USER MOD Single : A 47 LYS NZ :NH3+ 137:sc= -0.225 (180deg=-1.12) USER MOD Single : A 51 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.067) USER MOD Single : A 52 TYR OH : rot 130:sc= -0.732 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -0.521 F(o=-1.8,f=-0.52) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0222 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.152 -15.968 -29.341 1.00 54.55 N ATOM 2 CA SER A 13 -0.408 -15.954 -30.776 1.00 62.22 C ATOM 3 C SER A 13 0.776 -15.362 -31.534 1.00 1.40 C ATOM 4 O SER A 13 0.878 -15.499 -32.754 1.00 3.22 O ATOM 5 CB SER A 13 -1.676 -15.153 -31.080 1.00 43.24 C ATOM 6 OG SER A 13 -2.204 -14.568 -29.903 1.00 61.21 O ATOM 0 HA SER A 13 -0.549 -16.983 -31.106 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.452 -14.374 -31.808 1.00 43.24 H new ATOM 0 HB3 SER A 13 -2.423 -15.806 -31.532 1.00 43.24 H new ATOM 0 HG SER A 13 -1.531 -14.601 -29.191 1.00 61.21 H new ATOM 12 N LEU A 14 1.668 -14.702 -30.804 1.00 72.42 N ATOM 13 CA LEU A 14 2.846 -14.089 -31.405 1.00 21.44 C ATOM 14 C LEU A 14 4.019 -15.063 -31.424 1.00 53.30 C ATOM 15 O LEU A 14 4.048 -16.032 -30.664 1.00 32.42 O ATOM 16 CB LEU A 14 3.233 -12.822 -30.639 1.00 41.33 C ATOM 17 CG LEU A 14 2.442 -11.560 -30.985 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.617 -11.206 -32.453 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.968 -11.746 -30.652 1.00 11.13 C ATOM 0 H LEU A 14 1.597 -14.578 -29.794 1.00 72.42 H new ATOM 0 HA LEU A 14 2.601 -13.825 -32.434 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.119 -13.017 -29.573 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.290 -12.624 -30.815 1.00 41.33 H new ATOM 0 HG LEU A 14 2.829 -10.736 -30.385 1.00 61.12 H new ATOM 0 HD11 LEU A 14 2.047 -10.305 -32.681 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.672 -11.030 -32.661 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.258 -12.029 -33.071 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.420 -10.838 -30.905 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.568 -12.582 -31.225 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.859 -11.951 -29.587 1.00 11.13 H new ATOM 31 N LYS A 15 4.985 -14.801 -32.297 1.00 1.33 N ATOM 32 CA LYS A 15 6.164 -15.652 -32.413 1.00 64.40 C ATOM 33 C LYS A 15 7.381 -14.987 -31.779 1.00 61.14 C ATOM 34 O LYS A 15 7.278 -13.905 -31.201 1.00 41.43 O ATOM 35 CB LYS A 15 6.449 -15.964 -33.883 1.00 20.11 C ATOM 36 CG LYS A 15 5.229 -16.442 -34.652 1.00 42.40 C ATOM 37 CD LYS A 15 4.594 -17.656 -33.992 1.00 32.14 C ATOM 38 CE LYS A 15 5.557 -18.832 -33.948 1.00 34.20 C ATOM 39 NZ LYS A 15 4.888 -20.110 -34.317 1.00 24.40 N ATOM 0 H LYS A 15 4.975 -14.006 -32.935 1.00 1.33 H new ATOM 0 HA LYS A 15 5.963 -16.582 -31.882 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.845 -15.070 -34.365 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.226 -16.727 -33.940 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.498 -15.636 -34.714 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.516 -16.691 -35.674 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.283 -17.400 -32.979 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.695 -17.940 -34.539 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.388 -18.647 -34.629 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.979 -18.919 -32.947 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.245 -20.876 -33.711 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.861 -20.015 -34.185 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.090 -20.333 -35.313 1.00 24.40 H new ATOM 53 N ALA A 16 8.532 -15.639 -31.892 1.00 11.23 N ATOM 54 CA ALA A 16 9.770 -15.109 -31.333 1.00 35.12 C ATOM 55 C ALA A 16 10.824 -14.913 -32.417 1.00 51.43 C ATOM 56 O ALA A 16 11.403 -15.879 -32.914 1.00 20.24 O ATOM 57 CB ALA A 16 10.296 -16.033 -30.244 1.00 5.14 C ATOM 0 H ALA A 16 8.634 -16.536 -32.366 1.00 11.23 H new ATOM 0 HA ALA A 16 9.553 -14.135 -30.895 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.221 -15.625 -29.836 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.555 -16.118 -29.449 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.490 -17.019 -30.666 1.00 5.14 H new ATOM 63 N CYS A 17 11.065 -13.659 -32.781 1.00 62.20 N ATOM 64 CA CYS A 17 12.049 -13.336 -33.809 1.00 74.52 C ATOM 65 C CYS A 17 13.386 -14.005 -33.510 1.00 62.20 C ATOM 66 O CYS A 17 13.702 -14.296 -32.356 1.00 40.35 O ATOM 67 CB CYS A 17 12.233 -11.822 -33.911 1.00 41.25 C ATOM 68 SG CYS A 17 13.057 -11.278 -35.425 1.00 12.21 S ATOM 0 H CYS A 17 10.593 -12.849 -32.380 1.00 62.20 H new ATOM 0 HA CYS A 17 11.680 -13.714 -34.762 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.256 -11.343 -33.850 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.810 -11.478 -33.053 1.00 41.25 H new ATOM 0 HG CYS A 17 12.255 -11.435 -36.436 1.00 12.21 H new ATOM 74 N ILE A 18 14.166 -14.248 -34.558 1.00 63.34 N ATOM 75 CA ILE A 18 15.470 -14.883 -34.408 1.00 40.43 C ATOM 76 C ILE A 18 16.530 -13.872 -33.987 1.00 70.44 C ATOM 77 O ILE A 18 17.695 -14.220 -33.796 1.00 15.35 O ATOM 78 CB ILE A 18 15.918 -15.567 -35.713 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.031 -14.538 -36.839 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.942 -16.671 -36.094 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.473 -15.132 -38.158 1.00 72.43 C ATOM 0 H ILE A 18 13.918 -14.015 -35.520 1.00 63.34 H new ATOM 0 HA ILE A 18 15.364 -15.639 -33.630 1.00 40.43 H new ATOM 0 HB ILE A 18 16.899 -16.015 -35.554 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.065 -14.052 -36.974 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.739 -13.764 -36.543 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.272 -17.145 -37.018 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.905 -17.415 -35.298 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.949 -16.245 -36.239 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.531 -14.345 -38.910 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.453 -15.594 -38.039 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.753 -15.886 -38.477 1.00 72.43 H new ATOM 93 N ARG A 19 16.117 -12.616 -33.844 1.00 35.11 N ATOM 94 CA ARG A 19 17.032 -11.553 -33.445 1.00 51.21 C ATOM 95 C ARG A 19 16.933 -11.284 -31.946 1.00 31.31 C ATOM 96 O ARG A 19 17.922 -11.390 -31.220 1.00 23.30 O ATOM 97 CB ARG A 19 16.728 -10.272 -34.224 1.00 13.22 C ATOM 98 CG ARG A 19 16.722 -10.463 -35.732 1.00 53.33 C ATOM 99 CD ARG A 19 17.189 -9.209 -36.455 1.00 14.43 C ATOM 100 NE ARG A 19 18.633 -9.206 -36.669 1.00 15.31 N ATOM 101 CZ ARG A 19 19.315 -8.139 -37.072 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.686 -6.995 -37.302 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.628 -8.216 -37.245 1.00 0.44 N ATOM 0 H ARG A 19 15.156 -12.310 -33.998 1.00 35.11 H new ATOM 0 HA ARG A 19 18.047 -11.877 -33.672 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.757 -9.888 -33.911 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.468 -9.515 -33.965 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.370 -11.299 -35.996 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.716 -10.722 -36.063 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.680 -9.134 -37.416 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.907 -8.330 -35.875 1.00 14.43 H new ATOM 0 HE ARG A 19 19.147 -10.071 -36.500 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.677 -6.932 -37.170 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.211 -6.177 -37.611 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.115 -9.095 -37.069 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.151 -7.396 -37.554 1.00 0.44 H new ATOM 117 N CYS A 20 15.735 -10.935 -31.491 1.00 40.24 N ATOM 118 CA CYS A 20 15.507 -10.649 -30.079 1.00 64.12 C ATOM 119 C CYS A 20 14.186 -11.248 -29.609 1.00 61.01 C ATOM 120 O CYS A 20 13.524 -10.704 -28.726 1.00 15.34 O ATOM 121 CB CYS A 20 15.512 -9.140 -29.835 1.00 44.34 C ATOM 122 SG CYS A 20 14.347 -8.221 -30.869 1.00 71.43 S ATOM 0 H CYS A 20 14.907 -10.843 -32.079 1.00 40.24 H new ATOM 0 HA CYS A 20 16.315 -11.104 -29.507 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.278 -8.951 -28.787 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.517 -8.758 -30.011 1.00 44.34 H new ATOM 0 HG CYS A 20 14.423 -6.954 -30.588 1.00 71.43 H new ATOM 128 N ASN A 21 13.806 -12.374 -30.207 1.00 52.45 N ATOM 129 CA ASN A 21 12.562 -13.045 -29.851 1.00 43.11 C ATOM 130 C ASN A 21 11.441 -12.034 -29.630 1.00 25.21 C ATOM 131 O ASN A 21 10.833 -11.990 -28.560 1.00 11.14 O ATOM 132 CB ASN A 21 12.757 -13.892 -28.591 1.00 25.00 C ATOM 133 CG ASN A 21 13.281 -13.077 -27.424 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.601 -13.012 -27.294 1.00 52.22 O flip ATOM 135 ND2 ASN A 21 12.508 -12.513 -26.649 1.00 70.13 N flip ATOM 0 H ASN A 21 14.342 -12.839 -30.939 1.00 52.45 H new ATOM 0 HA ASN A 21 12.281 -13.696 -30.678 1.00 43.11 H new ATOM 0 HB2 ASN A 21 11.808 -14.350 -28.314 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.452 -14.704 -28.806 1.00 25.00 H new ATOM 0 HD21 ASN A 21 11.500 -12.590 -26.787 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.875 -11.968 -25.869 1.00 70.13 H new ATOM 142 N SER A 22 11.173 -11.224 -30.649 1.00 72.44 N ATOM 143 CA SER A 22 10.127 -10.212 -30.566 1.00 71.51 C ATOM 144 C SER A 22 8.784 -10.779 -31.014 1.00 60.42 C ATOM 145 O SER A 22 8.710 -11.798 -31.703 1.00 13.13 O ATOM 146 CB SER A 22 10.493 -8.999 -31.424 1.00 40.32 C ATOM 147 OG SER A 22 11.205 -8.034 -30.667 1.00 55.02 O ATOM 0 H SER A 22 11.666 -11.249 -31.542 1.00 72.44 H new ATOM 0 HA SER A 22 10.040 -9.900 -29.525 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.098 -9.319 -32.272 1.00 40.32 H new ATOM 0 HB3 SER A 22 9.587 -8.550 -31.830 1.00 40.32 H new ATOM 0 HG SER A 22 12.168 -8.179 -30.776 1.00 55.02 H new ATOM 153 N PRO A 23 7.695 -10.105 -30.615 1.00 72.43 N ATOM 154 CA PRO A 23 6.333 -10.523 -30.963 1.00 15.11 C ATOM 155 C PRO A 23 6.029 -10.331 -32.445 1.00 53.44 C ATOM 156 O PRO A 23 5.747 -9.219 -32.891 1.00 32.33 O ATOM 157 CB PRO A 23 5.452 -9.604 -30.113 1.00 14.23 C ATOM 158 CG PRO A 23 6.288 -8.396 -29.870 1.00 55.40 C ATOM 159 CD PRO A 23 7.709 -8.884 -29.792 1.00 62.45 C ATOM 0 HA PRO A 23 6.172 -11.584 -30.775 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.529 -9.348 -30.633 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.168 -10.084 -29.176 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.168 -7.670 -30.675 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.995 -7.898 -28.946 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.410 -8.145 -30.181 1.00 62.45 H new ATOM 0 HD3 PRO A 23 8.006 -9.095 -28.765 1.00 62.45 H new ATOM 167 N ALA A 24 6.088 -11.420 -33.203 1.00 62.21 N ATOM 168 CA ALA A 24 5.816 -11.371 -34.634 1.00 41.21 C ATOM 169 C ALA A 24 4.419 -11.895 -34.946 1.00 65.22 C ATOM 170 O ALA A 24 4.038 -12.980 -34.504 1.00 50.24 O ATOM 171 CB ALA A 24 6.864 -12.167 -35.398 1.00 33.23 C ATOM 0 H ALA A 24 6.322 -12.348 -32.850 1.00 62.21 H new ATOM 0 HA ALA A 24 5.864 -10.330 -34.952 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.648 -12.122 -36.466 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.851 -11.745 -35.209 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.844 -13.206 -35.068 1.00 33.23 H new ATOM 177 N LYS A 25 3.658 -11.119 -35.709 1.00 1.21 N ATOM 178 CA LYS A 25 2.301 -11.505 -36.081 1.00 31.24 C ATOM 179 C LYS A 25 2.301 -12.828 -36.838 1.00 23.15 C ATOM 180 O LYS A 25 2.690 -12.888 -38.005 1.00 34.45 O ATOM 181 CB LYS A 25 1.656 -10.414 -36.939 1.00 11.43 C ATOM 182 CG LYS A 25 0.155 -10.291 -36.740 1.00 64.31 C ATOM 183 CD LYS A 25 -0.577 -11.517 -37.258 1.00 22.54 C ATOM 184 CE LYS A 25 -1.156 -12.344 -36.120 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.101 -11.553 -35.284 1.00 72.30 N ATOM 0 H LYS A 25 3.957 -10.218 -36.083 1.00 1.21 H new ATOM 0 HA LYS A 25 1.721 -11.630 -35.166 1.00 31.24 H new ATOM 0 HB2 LYS A 25 2.124 -9.457 -36.708 1.00 11.43 H new ATOM 0 HB3 LYS A 25 1.859 -10.622 -37.989 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.063 -10.156 -35.681 1.00 64.31 H new ATOM 0 HG3 LYS A 25 -0.210 -9.403 -37.256 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.379 -11.207 -37.928 1.00 22.54 H new ATOM 0 HD3 LYS A 25 0.108 -12.131 -37.843 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.672 -13.213 -36.529 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.346 -12.720 -35.495 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.853 -12.176 -34.927 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -1.588 -11.134 -34.482 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.523 -10.796 -35.859 1.00 72.30 H new ATOM 199 N TYR A 26 1.860 -13.887 -36.169 1.00 14.54 N ATOM 200 CA TYR A 26 1.809 -15.211 -36.778 1.00 5.43 C ATOM 201 C TYR A 26 0.608 -15.336 -37.709 1.00 41.45 C ATOM 202 O TYR A 26 -0.523 -15.040 -37.324 1.00 13.24 O ATOM 203 CB TYR A 26 1.746 -16.291 -35.697 1.00 74.34 C ATOM 204 CG TYR A 26 1.454 -17.673 -36.238 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.080 -18.137 -37.387 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.551 -18.513 -35.598 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.815 -19.398 -37.885 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.281 -19.777 -36.088 1.00 1.42 C ATOM 209 CZ TYR A 26 0.915 -20.214 -37.232 1.00 31.42 C ATOM 210 OH TYR A 26 0.649 -21.472 -37.724 1.00 2.15 O ATOM 0 H TYR A 26 1.532 -13.855 -35.204 1.00 14.54 H new ATOM 0 HA TYR A 26 2.717 -15.348 -37.366 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.695 -16.313 -35.161 1.00 74.34 H new ATOM 0 HB3 TYR A 26 0.977 -16.024 -34.972 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.786 -17.501 -37.900 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.052 -18.173 -34.703 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.310 -19.743 -38.781 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.422 -20.419 -35.578 1.00 1.42 H new ATOM 0 HH TYR A 26 -0.006 -21.917 -37.147 1.00 2.15 H new ATOM 220 N ASP A 27 0.862 -15.779 -38.936 1.00 73.02 N ATOM 221 CA ASP A 27 -0.198 -15.946 -39.923 1.00 4.15 C ATOM 222 C ASP A 27 -0.233 -17.379 -40.445 1.00 35.32 C ATOM 223 O ASP A 27 0.424 -17.706 -41.435 1.00 41.34 O ATOM 224 CB ASP A 27 0.000 -14.971 -41.085 1.00 31.34 C ATOM 225 CG ASP A 27 -1.024 -13.853 -41.084 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.229 -14.153 -40.962 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.619 -12.678 -41.204 1.00 24.34 O ATOM 0 H ASP A 27 1.793 -16.029 -39.270 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.150 -15.732 -39.438 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.001 -14.543 -41.030 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.062 -15.516 -42.027 1.00 31.34 H new ATOM 232 N CYS A 28 -1.001 -18.230 -39.773 1.00 72.43 N ATOM 233 CA CYS A 28 -1.120 -19.629 -40.168 1.00 42.21 C ATOM 234 C CYS A 28 -1.551 -19.747 -41.627 1.00 42.24 C ATOM 235 O CYS A 28 -1.283 -20.753 -42.284 1.00 13.44 O ATOM 236 CB CYS A 28 -2.124 -20.351 -39.268 1.00 63.42 C ATOM 237 SG CYS A 28 -3.799 -19.674 -39.339 1.00 43.22 S ATOM 0 H CYS A 28 -1.550 -17.975 -38.952 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.142 -20.097 -40.057 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.157 -21.403 -39.550 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.769 -20.307 -38.238 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.575 -20.352 -38.546 1.00 43.22 H new ATOM 243 N TYR A 29 -2.221 -18.714 -42.126 1.00 21.53 N ATOM 244 CA TYR A 29 -2.693 -18.704 -43.506 1.00 33.20 C ATOM 245 C TYR A 29 -1.565 -19.059 -44.470 1.00 53.22 C ATOM 246 O TYR A 29 -1.734 -19.887 -45.366 1.00 74.22 O ATOM 247 CB TYR A 29 -3.269 -17.332 -43.860 1.00 74.22 C ATOM 248 CG TYR A 29 -4.684 -17.387 -44.388 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.768 -17.447 -43.521 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.937 -17.380 -45.755 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.063 -17.498 -44.000 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.228 -17.430 -46.241 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.288 -17.489 -45.361 1.00 14.31 C ATOM 254 OH TYR A 29 -8.576 -17.540 -45.842 1.00 20.23 O ATOM 0 H TYR A 29 -2.449 -17.873 -41.596 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.477 -19.455 -43.601 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.245 -16.698 -42.974 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.630 -16.861 -44.606 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.596 -17.454 -42.455 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.110 -17.335 -46.448 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.895 -17.545 -43.313 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.407 -17.423 -47.306 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.560 -17.524 -46.822 1.00 20.23 H new ATOM 264 N LEU A 30 -0.412 -18.427 -44.279 1.00 4.24 N ATOM 265 CA LEU A 30 0.746 -18.675 -45.130 1.00 14.30 C ATOM 266 C LEU A 30 1.938 -19.150 -44.304 1.00 30.32 C ATOM 267 O LEU A 30 3.067 -19.184 -44.790 1.00 44.31 O ATOM 268 CB LEU A 30 1.119 -17.408 -45.900 1.00 14.34 C ATOM 269 CG LEU A 30 -0.003 -16.762 -46.713 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.543 -15.637 -47.580 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.709 -17.803 -47.570 1.00 31.10 C ATOM 0 H LEU A 30 -0.254 -17.739 -43.542 1.00 4.24 H new ATOM 0 HA LEU A 30 0.482 -19.460 -45.839 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.495 -16.672 -45.189 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.940 -17.646 -46.576 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.729 -16.338 -46.019 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.271 -15.190 -48.151 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.001 -14.878 -46.946 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.291 -16.036 -48.266 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.504 -17.325 -48.142 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.007 -18.257 -48.255 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.136 -18.574 -46.928 1.00 31.10 H new ATOM 283 N GLN A 31 1.675 -19.518 -43.054 1.00 30.13 N ATOM 284 CA GLN A 31 2.726 -19.993 -42.162 1.00 62.14 C ATOM 285 C GLN A 31 3.905 -19.025 -42.144 1.00 23.35 C ATOM 286 O GLN A 31 5.043 -19.413 -42.408 1.00 45.25 O ATOM 287 CB GLN A 31 3.199 -21.383 -42.590 1.00 64.41 C ATOM 288 CG GLN A 31 2.167 -22.475 -42.359 1.00 15.13 C ATOM 289 CD GLN A 31 1.259 -22.683 -43.556 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.692 -22.577 -44.703 1.00 1.42 O ATOM 291 NE2 GLN A 31 -0.007 -22.983 -43.294 1.00 32.40 N ATOM 0 H GLN A 31 0.745 -19.496 -42.637 1.00 30.13 H new ATOM 0 HA GLN A 31 2.313 -20.052 -41.155 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.460 -21.359 -43.648 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.108 -21.633 -42.043 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.678 -23.410 -42.129 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.562 -22.220 -41.489 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.323 -23.061 -42.327 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.664 -23.136 -44.059 1.00 32.40 H new ATOM 300 N ARG A 32 3.623 -17.764 -41.833 1.00 62.41 N ATOM 301 CA ARG A 32 4.659 -16.740 -41.783 1.00 24.12 C ATOM 302 C ARG A 32 4.462 -15.824 -40.579 1.00 22.40 C ATOM 303 O ARG A 32 3.350 -15.681 -40.072 1.00 34.44 O ATOM 304 CB ARG A 32 4.654 -15.915 -43.072 1.00 34.23 C ATOM 305 CG ARG A 32 3.512 -14.915 -43.149 1.00 2.22 C ATOM 306 CD ARG A 32 3.164 -14.578 -44.590 1.00 13.30 C ATOM 307 NE ARG A 32 4.175 -13.729 -45.214 1.00 43.31 N ATOM 308 CZ ARG A 32 3.952 -12.993 -46.297 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.758 -13.003 -46.875 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.924 -12.246 -46.805 1.00 70.13 N ATOM 0 H ARG A 32 2.686 -17.427 -41.612 1.00 62.41 H new ATOM 0 HA ARG A 32 5.623 -17.239 -41.683 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.600 -15.381 -43.155 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.593 -16.590 -43.926 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.635 -15.323 -42.648 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.788 -14.004 -42.617 1.00 2.22 H new ATOM 0 HD2 ARG A 32 3.061 -15.500 -45.163 1.00 13.30 H new ATOM 0 HD3 ARG A 32 2.198 -14.074 -44.621 1.00 13.30 H new ATOM 0 HE ARG A 32 5.104 -13.699 -44.795 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.009 -13.577 -46.488 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.589 -12.437 -47.707 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.844 -12.237 -46.364 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.752 -11.681 -47.637 1.00 70.13 H new ATOM 324 N ALA A 33 5.549 -15.207 -40.127 1.00 72.40 N ATOM 325 CA ALA A 33 5.494 -14.304 -38.984 1.00 21.14 C ATOM 326 C ALA A 33 6.083 -12.941 -39.333 1.00 52.21 C ATOM 327 O ALA A 33 7.125 -12.850 -39.983 1.00 45.10 O ATOM 328 CB ALA A 33 6.228 -14.911 -37.797 1.00 72.44 C ATOM 0 H ALA A 33 6.478 -15.316 -40.535 1.00 72.40 H new ATOM 0 HA ALA A 33 4.448 -14.160 -38.715 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.179 -14.226 -36.950 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.761 -15.858 -37.526 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.271 -15.084 -38.064 1.00 72.44 H new ATOM 334 N THR A 34 5.408 -11.881 -38.898 1.00 23.15 N ATOM 335 CA THR A 34 5.863 -10.523 -39.165 1.00 33.41 C ATOM 336 C THR A 34 6.220 -9.798 -37.873 1.00 5.30 C ATOM 337 O THR A 34 5.343 -9.442 -37.086 1.00 54.04 O ATOM 338 CB THR A 34 4.793 -9.709 -39.917 1.00 43.13 C ATOM 339 OG1 THR A 34 3.658 -10.535 -40.197 1.00 65.22 O ATOM 340 CG2 THR A 34 5.353 -9.151 -41.217 1.00 71.24 C ATOM 0 H THR A 34 4.544 -11.938 -38.359 1.00 23.15 H new ATOM 0 HA THR A 34 6.752 -10.606 -39.790 1.00 33.41 H new ATOM 0 HB THR A 34 4.489 -8.876 -39.283 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.981 -10.010 -40.674 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.580 -8.580 -41.731 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.200 -8.500 -40.999 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.681 -9.972 -41.854 1.00 71.24 H new ATOM 348 N CYS A 35 7.514 -9.582 -37.659 1.00 73.14 N ATOM 349 CA CYS A 35 7.988 -8.898 -36.461 1.00 75.31 C ATOM 350 C CYS A 35 7.266 -7.567 -36.273 1.00 1.03 C ATOM 351 O CYS A 35 7.186 -6.756 -37.196 1.00 30.33 O ATOM 352 CB CYS A 35 9.497 -8.667 -36.542 1.00 1.31 C ATOM 353 SG CYS A 35 10.217 -7.951 -35.046 1.00 73.42 S ATOM 0 H CYS A 35 8.253 -9.871 -38.300 1.00 73.14 H new ATOM 0 HA CYS A 35 7.772 -9.533 -35.602 1.00 75.31 H new ATOM 0 HB2 CYS A 35 9.988 -9.618 -36.749 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.708 -8.009 -37.385 1.00 1.31 H new ATOM 0 HG CYS A 35 11.497 -8.180 -35.028 1.00 73.42 H new ATOM 359 N LYS A 36 6.743 -7.348 -35.071 1.00 32.33 N ATOM 360 CA LYS A 36 6.028 -6.115 -34.762 1.00 1.23 C ATOM 361 C LYS A 36 6.960 -5.093 -34.118 1.00 72.43 C ATOM 362 O LYS A 36 6.557 -4.351 -33.223 1.00 75.23 O ATOM 363 CB LYS A 36 4.851 -6.407 -33.828 1.00 33.23 C ATOM 364 CG LYS A 36 3.720 -7.169 -34.495 1.00 74.31 C ATOM 365 CD LYS A 36 2.906 -6.271 -35.413 1.00 42.52 C ATOM 366 CE LYS A 36 2.682 -6.920 -36.771 1.00 43.52 C ATOM 367 NZ LYS A 36 2.646 -5.911 -37.866 1.00 24.20 N ATOM 0 H LYS A 36 6.801 -8.008 -34.295 1.00 32.33 H new ATOM 0 HA LYS A 36 5.650 -5.698 -35.696 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.210 -6.981 -32.973 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.464 -5.465 -33.440 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.129 -8.001 -35.068 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.069 -7.597 -33.732 1.00 74.31 H new ATOM 0 HD2 LYS A 36 1.944 -6.052 -34.950 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.421 -5.319 -35.544 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.477 -7.640 -36.966 1.00 43.52 H new ATOM 0 HE3 LYS A 36 1.745 -7.476 -36.758 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 2.492 -6.391 -38.776 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.871 -5.239 -37.693 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 3.550 -5.397 -37.895 1.00 24.20 H new ATOM 381 N ARG A 37 8.204 -5.060 -34.583 1.00 23.51 N ATOM 382 CA ARG A 37 9.192 -4.128 -34.053 1.00 24.52 C ATOM 383 C ARG A 37 9.529 -3.051 -35.080 1.00 41.40 C ATOM 384 O ARG A 37 9.543 -3.309 -36.283 1.00 10.41 O ATOM 385 CB ARG A 37 10.464 -4.876 -33.647 1.00 54.40 C ATOM 386 CG ARG A 37 11.360 -4.088 -32.706 1.00 3.43 C ATOM 387 CD ARG A 37 11.699 -4.887 -31.458 1.00 15.42 C ATOM 388 NE ARG A 37 11.984 -4.024 -30.315 1.00 74.32 N ATOM 389 CZ ARG A 37 11.065 -3.278 -29.711 1.00 41.30 C ATOM 390 NH1 ARG A 37 9.810 -3.291 -30.137 1.00 71.50 N ATOM 391 NH2 ARG A 37 11.402 -2.518 -28.676 1.00 51.00 N ATOM 0 H ARG A 37 8.552 -5.667 -35.325 1.00 23.51 H new ATOM 0 HA ARG A 37 8.765 -3.646 -33.173 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.186 -5.815 -33.169 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.028 -5.130 -34.544 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.279 -3.812 -33.223 1.00 3.43 H new ATOM 0 HG3 ARG A 37 10.864 -3.160 -32.421 1.00 3.43 H new ATOM 0 HD2 ARG A 37 10.867 -5.548 -31.214 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.563 -5.521 -31.657 1.00 15.42 H new ATOM 0 HE ARG A 37 12.940 -3.992 -29.961 1.00 74.32 H new ATOM 0 HH11 ARG A 37 9.547 -3.875 -30.931 1.00 71.50 H new ATOM 0 HH12 ARG A 37 9.107 -2.717 -29.671 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.366 -2.507 -28.344 1.00 51.00 H new ATOM 0 HH22 ARG A 37 10.696 -1.945 -28.213 1.00 51.00 H new ATOM 405 N GLU A 38 9.800 -1.842 -34.595 1.00 11.22 N ATOM 406 CA GLU A 38 10.136 -0.727 -35.472 1.00 72.42 C ATOM 407 C GLU A 38 11.565 -0.851 -35.989 1.00 51.14 C ATOM 408 O GLU A 38 12.006 -0.063 -36.824 1.00 12.24 O ATOM 409 CB GLU A 38 9.963 0.601 -34.732 1.00 2.35 C ATOM 410 CG GLU A 38 9.831 1.800 -35.656 1.00 42.51 C ATOM 411 CD GLU A 38 9.141 2.976 -34.991 1.00 73.45 C ATOM 412 OE1 GLU A 38 9.295 3.135 -33.761 1.00 1.51 O ATOM 413 OE2 GLU A 38 8.450 3.737 -35.698 1.00 11.11 O ATOM 0 H GLU A 38 9.793 -1.611 -33.602 1.00 11.22 H new ATOM 0 HA GLU A 38 9.458 -0.752 -36.325 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.078 0.542 -34.099 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.817 0.754 -34.072 1.00 2.35 H new ATOM 0 HG2 GLU A 38 10.822 2.107 -35.991 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.270 1.509 -36.544 1.00 42.51 H new ATOM 420 N GLY A 39 12.286 -1.849 -35.486 1.00 41.14 N ATOM 421 CA GLY A 39 13.659 -2.059 -35.907 1.00 53.24 C ATOM 422 C GLY A 39 13.794 -3.203 -36.893 1.00 45.11 C ATOM 423 O GLY A 39 14.789 -3.295 -37.613 1.00 31.14 O ATOM 0 H GLY A 39 11.943 -2.516 -34.794 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.040 -1.145 -36.361 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.277 -2.262 -35.032 1.00 53.24 H new ATOM 427 N CYS A 40 12.793 -4.075 -36.926 1.00 64.25 N ATOM 428 CA CYS A 40 12.805 -5.220 -37.829 1.00 15.44 C ATOM 429 C CYS A 40 11.692 -5.106 -38.866 1.00 64.11 C ATOM 430 O CYS A 40 11.930 -4.710 -40.006 1.00 5.04 O ATOM 431 CB CYS A 40 12.652 -6.521 -37.040 1.00 52.50 C ATOM 432 SG CYS A 40 14.201 -7.421 -36.795 1.00 3.34 S ATOM 0 H CYS A 40 11.962 -4.011 -36.338 1.00 64.25 H new ATOM 0 HA CYS A 40 13.763 -5.230 -38.349 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.218 -6.294 -36.066 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.946 -7.168 -37.561 1.00 52.50 H new ATOM 0 HG CYS A 40 14.125 -8.581 -37.376 1.00 3.34 H new ATOM 438 N GLY A 41 10.476 -5.458 -38.462 1.00 63.34 N ATOM 439 CA GLY A 41 9.345 -5.391 -39.369 1.00 1.13 C ATOM 440 C GLY A 41 9.629 -6.054 -40.702 1.00 72.40 C ATOM 441 O GLY A 41 9.638 -5.396 -41.742 1.00 30.33 O ATOM 0 H GLY A 41 10.253 -5.788 -37.523 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.483 -5.870 -38.905 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.078 -4.347 -39.536 1.00 1.13 H new ATOM 445 N PHE A 42 9.863 -7.362 -40.672 1.00 73.22 N ATOM 446 CA PHE A 42 10.151 -8.115 -41.887 1.00 70.21 C ATOM 447 C PHE A 42 9.345 -9.409 -41.928 1.00 50.02 C ATOM 448 O PHE A 42 8.991 -9.967 -40.889 1.00 63.35 O ATOM 449 CB PHE A 42 11.646 -8.429 -41.974 1.00 1.45 C ATOM 450 CG PHE A 42 12.124 -9.374 -40.908 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.123 -8.993 -39.576 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.573 -10.641 -41.238 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.562 -9.860 -38.593 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.014 -11.513 -40.259 1.00 70.54 C ATOM 455 CZ PHE A 42 13.007 -11.122 -38.935 1.00 63.12 C ATOM 0 H PHE A 42 9.859 -7.922 -39.820 1.00 73.22 H new ATOM 0 HA PHE A 42 9.865 -7.502 -42.742 1.00 70.21 H new ATOM 0 HB2 PHE A 42 11.862 -8.858 -42.952 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.209 -7.499 -41.902 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.775 -8.008 -39.303 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.579 -10.952 -42.272 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.557 -9.551 -37.558 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.363 -12.498 -40.530 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.349 -11.802 -38.168 1.00 63.12 H new ATOM 465 N ASP A 43 9.058 -9.881 -43.137 1.00 10.15 N ATOM 466 CA ASP A 43 8.293 -11.110 -43.316 1.00 22.42 C ATOM 467 C ASP A 43 9.220 -12.318 -43.406 1.00 12.33 C ATOM 468 O ASP A 43 10.296 -12.244 -44.001 1.00 53.25 O ATOM 469 CB ASP A 43 7.429 -11.020 -44.575 1.00 53.24 C ATOM 470 CG ASP A 43 8.245 -11.137 -45.847 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.370 -10.597 -45.883 1.00 33.01 O ATOM 472 OD2 ASP A 43 7.759 -11.770 -46.808 1.00 54.03 O ATOM 0 H ASP A 43 9.343 -9.431 -44.007 1.00 10.15 H new ATOM 0 HA ASP A 43 7.645 -11.235 -42.449 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.679 -11.810 -44.554 1.00 53.24 H new ATOM 0 HB3 ASP A 43 6.893 -10.071 -44.577 1.00 53.24 H new ATOM 477 N TYR A 44 8.797 -13.429 -42.813 1.00 2.32 N ATOM 478 CA TYR A 44 9.590 -14.652 -42.823 1.00 44.10 C ATOM 479 C TYR A 44 8.744 -15.853 -42.411 1.00 75.24 C ATOM 480 O TYR A 44 7.784 -15.719 -41.652 1.00 34.10 O ATOM 481 CB TYR A 44 10.791 -14.514 -41.887 1.00 33.51 C ATOM 482 CG TYR A 44 10.414 -14.142 -40.470 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.105 -12.829 -40.134 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.368 -15.102 -39.468 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.762 -12.485 -38.841 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.023 -14.767 -38.172 1.00 41.44 C ATOM 487 CZ TYR A 44 9.721 -13.457 -37.864 1.00 43.31 C ATOM 488 OH TYR A 44 9.379 -13.119 -36.575 1.00 24.35 O ATOM 0 H TYR A 44 7.908 -13.507 -42.319 1.00 2.32 H new ATOM 0 HA TYR A 44 9.948 -14.815 -43.840 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.340 -15.455 -41.873 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.466 -13.757 -42.285 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.134 -12.065 -40.897 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.606 -16.128 -39.705 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.527 -11.460 -38.596 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.990 -15.527 -37.405 1.00 41.44 H new ATOM 0 HH TYR A 44 9.397 -13.920 -36.011 1.00 24.35 H new ATOM 498 N CYS A 45 9.110 -17.026 -42.916 1.00 24.21 N ATOM 499 CA CYS A 45 8.386 -18.253 -42.601 1.00 33.24 C ATOM 500 C CYS A 45 8.646 -18.683 -41.162 1.00 42.22 C ATOM 501 O CYS A 45 9.794 -18.784 -40.730 1.00 42.24 O ATOM 502 CB CYS A 45 8.792 -19.370 -43.563 1.00 65.31 C ATOM 503 SG CYS A 45 7.402 -20.165 -44.402 1.00 72.22 S ATOM 0 H CYS A 45 9.903 -17.154 -43.545 1.00 24.21 H new ATOM 0 HA CYS A 45 7.320 -18.057 -42.714 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.469 -18.961 -44.313 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.349 -20.126 -43.010 1.00 65.31 H new ATOM 0 HG CYS A 45 6.313 -19.967 -43.720 1.00 72.22 H new ATOM 509 N THR A 46 7.571 -18.935 -40.422 1.00 45.13 N ATOM 510 CA THR A 46 7.682 -19.352 -39.029 1.00 53.23 C ATOM 511 C THR A 46 7.919 -20.854 -38.922 1.00 75.43 C ATOM 512 O THR A 46 8.098 -21.389 -37.828 1.00 12.30 O ATOM 513 CB THR A 46 6.417 -18.985 -38.229 1.00 33.02 C ATOM 514 OG1 THR A 46 6.533 -19.460 -36.884 1.00 50.32 O ATOM 515 CG2 THR A 46 5.177 -19.580 -38.878 1.00 60.34 C ATOM 0 H THR A 46 6.613 -18.858 -40.764 1.00 45.13 H new ATOM 0 HA THR A 46 8.536 -18.821 -38.608 1.00 53.23 H new ATOM 0 HB THR A 46 6.319 -17.899 -38.222 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.193 -20.184 -36.848 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.296 -19.308 -38.297 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.076 -19.193 -39.892 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.269 -20.666 -38.911 1.00 60.34 H new ATOM 523 N LYS A 47 7.920 -21.531 -40.066 1.00 73.01 N ATOM 524 CA LYS A 47 8.137 -22.972 -40.101 1.00 3.20 C ATOM 525 C LYS A 47 9.621 -23.302 -39.974 1.00 40.13 C ATOM 526 O LYS A 47 9.996 -24.264 -39.303 1.00 32.23 O ATOM 527 CB LYS A 47 7.584 -23.559 -41.402 1.00 12.33 C ATOM 528 CG LYS A 47 6.151 -23.149 -41.693 1.00 54.30 C ATOM 529 CD LYS A 47 5.203 -23.618 -40.601 1.00 42.31 C ATOM 530 CE LYS A 47 5.040 -25.130 -40.616 1.00 5.03 C ATOM 531 NZ LYS A 47 5.999 -25.800 -39.694 1.00 41.35 N ATOM 0 H LYS A 47 7.773 -21.104 -40.981 1.00 73.01 H new ATOM 0 HA LYS A 47 7.610 -23.415 -39.256 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.218 -23.245 -42.231 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.639 -24.646 -41.352 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.094 -22.064 -41.785 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.840 -23.567 -42.650 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.581 -23.301 -39.629 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.230 -23.145 -40.734 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.020 -25.388 -40.330 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.191 -25.502 -41.630 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 5.508 -26.552 -39.169 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 6.778 -26.214 -40.245 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 6.381 -25.103 -39.024 1.00 41.35 H new ATOM 545 N CYS A 48 10.458 -22.499 -40.620 1.00 22.31 N ATOM 546 CA CYS A 48 11.902 -22.706 -40.577 1.00 44.21 C ATOM 547 C CYS A 48 12.619 -21.438 -40.125 1.00 62.21 C ATOM 548 O CYS A 48 13.846 -21.410 -40.021 1.00 41.41 O ATOM 549 CB CYS A 48 12.417 -23.137 -41.951 1.00 21.14 C ATOM 550 SG CYS A 48 11.648 -22.264 -43.335 1.00 44.03 S ATOM 0 H CYS A 48 10.163 -21.699 -41.180 1.00 22.31 H new ATOM 0 HA CYS A 48 12.111 -23.496 -39.855 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.495 -22.978 -41.989 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.248 -24.207 -42.071 1.00 21.14 H new ATOM 0 HG CYS A 48 12.441 -21.320 -43.747 1.00 44.03 H new ATOM 556 N LEU A 49 11.847 -20.389 -39.861 1.00 50.22 N ATOM 557 CA LEU A 49 12.409 -19.117 -39.423 1.00 13.21 C ATOM 558 C LEU A 49 13.494 -18.640 -40.384 1.00 25.14 C ATOM 559 O LEU A 49 14.680 -18.659 -40.055 1.00 12.53 O ATOM 560 CB LEU A 49 12.984 -19.250 -38.012 1.00 40.10 C ATOM 561 CG LEU A 49 12.018 -19.749 -36.938 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.713 -19.824 -35.587 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.794 -18.847 -36.860 1.00 44.23 C ATOM 0 H LEU A 49 10.830 -20.395 -39.943 1.00 50.22 H new ATOM 0 HA LEU A 49 11.608 -18.378 -39.414 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.835 -19.930 -38.051 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.367 -18.277 -37.704 1.00 40.10 H new ATOM 0 HG LEU A 49 11.689 -20.752 -37.211 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.009 -20.181 -34.835 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.557 -20.511 -35.650 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.072 -18.834 -35.307 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.117 -19.218 -36.090 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.105 -17.832 -36.612 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.282 -18.844 -37.822 1.00 44.23 H new ATOM 575 N CYS A 50 13.079 -18.212 -41.571 1.00 33.02 N ATOM 576 CA CYS A 50 14.016 -17.729 -42.580 1.00 23.04 C ATOM 577 C CYS A 50 13.310 -16.835 -43.593 1.00 52.34 C ATOM 578 O CYS A 50 12.084 -16.731 -43.596 1.00 11.33 O ATOM 579 CB CYS A 50 14.679 -18.908 -43.295 1.00 4.21 C ATOM 580 SG CYS A 50 13.681 -19.620 -44.624 1.00 43.42 S ATOM 0 H CYS A 50 12.101 -18.189 -41.859 1.00 33.02 H new ATOM 0 HA CYS A 50 14.783 -17.141 -42.077 1.00 23.04 H new ATOM 0 HB2 CYS A 50 15.633 -18.579 -43.707 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.899 -19.686 -42.564 1.00 4.21 H new ATOM 0 HG CYS A 50 13.380 -18.694 -45.485 1.00 43.42 H new ATOM 586 N ASN A 51 14.092 -16.190 -44.452 1.00 4.31 N ATOM 587 CA ASN A 51 13.542 -15.302 -45.470 1.00 50.42 C ATOM 588 C ASN A 51 12.442 -16.000 -46.263 1.00 63.31 C ATOM 589 O ASN A 51 12.665 -17.053 -46.860 1.00 45.33 O ATOM 590 CB ASN A 51 14.648 -14.830 -46.417 1.00 31.11 C ATOM 591 CG ASN A 51 15.762 -14.104 -45.687 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.679 -12.900 -45.446 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.813 -14.836 -45.336 1.00 73.32 N ATOM 0 H ASN A 51 15.109 -16.266 -44.464 1.00 4.31 H new ATOM 0 HA ASN A 51 13.110 -14.437 -44.967 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.062 -15.689 -46.945 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.220 -14.169 -47.171 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.595 -14.403 -44.845 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.838 -15.831 -45.557 1.00 73.32 H new ATOM 600 N TYR A 52 11.254 -15.405 -46.265 1.00 10.21 N ATOM 601 CA TYR A 52 10.117 -15.970 -46.983 1.00 3.30 C ATOM 602 C TYR A 52 10.487 -16.281 -48.430 1.00 11.34 C ATOM 603 O TYR A 52 11.541 -15.868 -48.916 1.00 43.52 O ATOM 604 CB TYR A 52 8.932 -15.004 -46.944 1.00 62.00 C ATOM 605 CG TYR A 52 7.594 -15.679 -47.147 1.00 32.20 C ATOM 606 CD1 TYR A 52 7.041 -16.481 -46.156 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.884 -15.516 -48.330 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.820 -17.100 -46.338 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.662 -16.130 -48.519 1.00 40.11 C ATOM 610 CZ TYR A 52 5.133 -16.922 -47.521 1.00 10.14 C ATOM 611 OH TYR A 52 3.917 -17.536 -47.706 1.00 44.14 O ATOM 0 H TYR A 52 11.053 -14.532 -45.778 1.00 10.21 H new ATOM 0 HA TYR A 52 9.835 -16.901 -46.491 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.927 -14.487 -45.984 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.067 -14.245 -47.714 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.575 -16.623 -45.228 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.295 -14.899 -49.115 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.405 -17.721 -45.558 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.123 -15.991 -49.444 1.00 40.11 H new ATOM 0 HH TYR A 52 3.261 -16.877 -48.016 1.00 44.14 H new ATOM 621 N HIS A 53 9.611 -17.010 -49.114 1.00 4.35 N ATOM 622 CA HIS A 53 9.843 -17.376 -50.506 1.00 64.30 C ATOM 623 C HIS A 53 9.782 -16.147 -51.409 1.00 15.24 C ATOM 624 O HIS A 53 10.150 -16.206 -52.582 1.00 43.01 O ATOM 625 CB HIS A 53 8.814 -18.411 -50.962 1.00 71.52 C ATOM 626 CG HIS A 53 8.771 -19.634 -50.098 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.397 -19.792 -48.807 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 9.145 -20.884 -50.544 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 8.548 -21.123 -48.500 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 9.001 -21.759 -49.566 1.00 3.24 N flip ATOM 0 H HIS A 53 8.734 -17.359 -48.727 1.00 4.35 H new ATOM 0 HA HIS A 53 10.840 -17.810 -50.580 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.827 -17.949 -50.973 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.039 -18.708 -51.986 1.00 71.52 H new ATOM 0 HD2 HIS A 53 9.500 -21.112 -51.538 1.00 32.41 H new ATOM 0 HE1 HIS A 53 8.332 -21.575 -47.543 1.00 25.11 H new ATOM 0 HE2 HIS A 53 9.205 -22.757 -49.623 1.00 3.24 H new ATOM 638 N THR A 54 9.312 -15.035 -50.853 1.00 13.33 N ATOM 639 CA THR A 54 9.200 -13.793 -51.608 1.00 44.32 C ATOM 640 C THR A 54 10.487 -13.492 -52.366 1.00 72.52 C ATOM 641 O THR A 54 10.512 -13.501 -53.598 1.00 50.04 O ATOM 642 CB THR A 54 8.870 -12.603 -50.686 1.00 14.14 C ATOM 643 OG1 THR A 54 9.684 -12.655 -49.509 1.00 5.42 O ATOM 644 CG2 THR A 54 7.401 -12.614 -50.293 1.00 10.02 C ATOM 0 H THR A 54 9.003 -14.969 -49.883 1.00 13.33 H new ATOM 0 HA THR A 54 8.386 -13.928 -52.320 1.00 44.32 H new ATOM 0 HB THR A 54 9.077 -11.682 -51.230 1.00 14.14 H new ATOM 0 HG1 THR A 54 9.470 -11.895 -48.929 1.00 5.42 H new ATOM 0 HG21 THR A 54 7.192 -11.765 -49.642 1.00 10.02 H new ATOM 0 HG22 THR A 54 6.784 -12.545 -51.189 1.00 10.02 H new ATOM 0 HG23 THR A 54 7.172 -13.540 -49.766 1.00 10.02 H new ATOM 652 N THR A 55 11.558 -13.225 -51.624 1.00 70.34 N ATOM 653 CA THR A 55 12.848 -12.920 -52.227 1.00 74.04 C ATOM 654 C THR A 55 13.228 -13.965 -53.270 1.00 72.22 C ATOM 655 O THR A 55 13.672 -13.628 -54.368 1.00 51.52 O ATOM 656 CB THR A 55 13.961 -12.846 -51.164 1.00 42.12 C ATOM 657 OG1 THR A 55 15.238 -12.720 -51.799 1.00 45.20 O ATOM 658 CG2 THR A 55 13.949 -14.084 -50.280 1.00 33.30 C ATOM 0 H THR A 55 11.556 -13.214 -50.604 1.00 70.34 H new ATOM 0 HA THR A 55 12.750 -11.947 -52.709 1.00 74.04 H new ATOM 0 HB THR A 55 13.778 -11.971 -50.540 1.00 42.12 H new ATOM 0 HG1 THR A 55 15.939 -12.672 -51.116 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.743 -14.009 -49.538 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.986 -14.161 -49.775 1.00 33.30 H new ATOM 0 HG23 THR A 55 14.109 -14.971 -50.893 1.00 33.30 H new ATOM 666 N LYS A 56 13.050 -15.235 -52.921 1.00 0.34 N ATOM 667 CA LYS A 56 13.373 -16.330 -53.829 1.00 21.35 C ATOM 668 C LYS A 56 13.093 -17.679 -53.174 1.00 34.14 C ATOM 669 O LYS A 56 12.517 -17.745 -52.088 1.00 30.41 O ATOM 670 CB LYS A 56 14.841 -16.252 -54.255 1.00 23.00 C ATOM 671 CG LYS A 56 15.037 -16.243 -55.761 1.00 4.20 C ATOM 672 CD LYS A 56 16.414 -15.722 -56.140 1.00 4.51 C ATOM 673 CE LYS A 56 16.350 -14.285 -56.631 1.00 33.14 C ATOM 674 NZ LYS A 56 17.647 -13.577 -56.446 1.00 51.13 N ATOM 0 H LYS A 56 12.684 -15.531 -52.016 1.00 0.34 H new ATOM 0 HA LYS A 56 12.741 -16.236 -54.712 1.00 21.35 H new ATOM 0 HB2 LYS A 56 15.286 -15.350 -53.834 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.379 -17.100 -53.832 1.00 23.00 H new ATOM 0 HG2 LYS A 56 14.908 -17.252 -56.152 1.00 4.20 H new ATOM 0 HG3 LYS A 56 14.271 -15.622 -56.225 1.00 4.20 H new ATOM 0 HD2 LYS A 56 17.078 -15.784 -55.277 1.00 4.51 H new ATOM 0 HD3 LYS A 56 16.842 -16.355 -56.918 1.00 4.51 H new ATOM 0 HE2 LYS A 56 16.077 -14.274 -57.686 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.566 -13.752 -56.093 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 17.562 -12.600 -56.793 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 17.895 -13.565 -55.436 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 18.391 -14.070 -56.979 1.00 51.13 H new ATOM 688 N ASP A 57 13.505 -18.752 -53.840 1.00 34.30 N ATOM 689 CA ASP A 57 13.302 -20.099 -53.321 1.00 4.32 C ATOM 690 C ASP A 57 13.794 -20.207 -51.882 1.00 71.11 C ATOM 691 O ASP A 57 14.950 -19.898 -51.585 1.00 21.13 O ATOM 692 CB ASP A 57 14.025 -21.121 -54.199 1.00 1.12 C ATOM 693 CG ASP A 57 13.507 -21.130 -55.625 1.00 14.23 C ATOM 694 OD1 ASP A 57 12.587 -20.342 -55.925 1.00 44.13 O ATOM 695 OD2 ASP A 57 14.023 -21.925 -56.438 1.00 70.23 O ATOM 0 H ASP A 57 13.982 -18.715 -54.741 1.00 34.30 H new ATOM 0 HA ASP A 57 12.233 -20.310 -53.337 1.00 4.32 H new ATOM 0 HB2 ASP A 57 15.092 -20.900 -54.205 1.00 1.12 H new ATOM 0 HB3 ASP A 57 13.908 -22.115 -53.767 1.00 1.12 H new ATOM 700 N CYS A 58 12.912 -20.646 -50.991 1.00 21.21 N ATOM 701 CA CYS A 58 13.256 -20.793 -49.582 1.00 3.22 C ATOM 702 C CYS A 58 14.539 -21.601 -49.417 1.00 54.11 C ATOM 703 O CYS A 58 14.735 -22.619 -50.083 1.00 75.20 O ATOM 704 CB CYS A 58 12.113 -21.470 -48.823 1.00 64.10 C ATOM 705 SG CYS A 58 12.526 -21.934 -47.125 1.00 23.34 S ATOM 0 H CYS A 58 11.953 -20.906 -51.220 1.00 21.21 H new ATOM 0 HA CYS A 58 13.418 -19.798 -49.168 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.255 -20.798 -48.806 1.00 64.10 H new ATOM 0 HB3 CYS A 58 11.808 -22.363 -49.368 1.00 64.10 H new ATOM 0 HG CYS A 58 12.913 -20.880 -46.469 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.202 -8.435 -33.887 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.584 -22.096 -45.811 1.00 51.10 ZN