USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=23 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 17 CYS SG : rot 110:sc= -0.519 USER MOD Set 1.2: A 44 TYR OH : rot 165:sc= -0.0945 USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 22 SER OG : rot 60:sc= 0.134 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.278 K(o=-0.28,f=-2.5!) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.0627 (180deg=-0.436) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.3!) USER MOD Single : A 34 THR OG1 : rot -108:sc= 1.03 USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0693 USER MOD Single : A 36 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.122) USER MOD Single : A 40 CYS SG : rot -116:sc= 0.473 USER MOD Single : A 45 CYS SG : rot 50:sc= 0.747 USER MOD Single : A 46 THR OG1 : rot -13:sc= -0.315! USER MOD Single : A 47 LYS NZ :NH3+ 155:sc= -0.0122 (180deg=-0.239) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0165 X(o=-0.017,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.106 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -1.12 F(o=-1.9,f=-1.1) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0892 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 CYS SG : rot 53:sc= 0.324 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 0.131 -13.620 -28.565 1.00 54.55 N ATOM 2 CA SER A 13 -0.603 -14.025 -29.759 1.00 62.22 C ATOM 3 C SER A 13 0.319 -14.059 -30.975 1.00 1.40 C ATOM 4 O SER A 13 -0.053 -14.563 -32.036 1.00 3.22 O ATOM 5 CB SER A 13 -1.769 -13.069 -30.016 1.00 43.24 C ATOM 6 OG SER A 13 -2.828 -13.726 -30.691 1.00 61.21 O ATOM 0 HA SER A 13 -0.996 -15.028 -29.592 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.130 -12.668 -29.069 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.425 -12.222 -30.610 1.00 43.24 H new ATOM 0 HG SER A 13 -3.562 -13.094 -30.842 1.00 61.21 H new ATOM 12 N LEU A 14 1.521 -13.520 -30.814 1.00 72.42 N ATOM 13 CA LEU A 14 2.497 -13.489 -31.898 1.00 21.44 C ATOM 14 C LEU A 14 3.641 -14.463 -31.631 1.00 53.30 C ATOM 15 O LEU A 14 3.794 -14.966 -30.518 1.00 32.42 O ATOM 16 CB LEU A 14 3.050 -12.072 -32.072 1.00 41.33 C ATOM 17 CG LEU A 14 2.016 -10.978 -32.343 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.684 -9.752 -32.947 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.918 -11.497 -33.260 1.00 11.13 C ATOM 0 H LEU A 14 1.844 -13.098 -29.943 1.00 72.42 H new ATOM 0 HA LEU A 14 1.993 -13.792 -32.816 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.604 -11.806 -31.171 1.00 41.33 H new ATOM 0 HB3 LEU A 14 3.765 -12.081 -32.895 1.00 41.33 H new ATOM 0 HG LEU A 14 1.562 -10.689 -31.395 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.934 -8.984 -33.133 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.433 -9.368 -32.255 1.00 51.12 H new ATOM 0 HD13 LEU A 14 3.165 -10.025 -33.886 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.191 -10.705 -33.442 1.00 11.13 H new ATOM 0 HD22 LEU A 14 1.354 -11.813 -34.207 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.421 -12.345 -32.789 1.00 11.13 H new ATOM 31 N LYS A 15 4.442 -14.724 -32.658 1.00 1.33 N ATOM 32 CA LYS A 15 5.573 -15.634 -32.534 1.00 64.40 C ATOM 33 C LYS A 15 6.780 -14.923 -31.931 1.00 61.14 C ATOM 34 O LYS A 15 6.702 -13.753 -31.559 1.00 41.43 O ATOM 35 CB LYS A 15 5.940 -16.213 -33.903 1.00 20.11 C ATOM 36 CG LYS A 15 4.961 -17.260 -34.403 1.00 42.40 C ATOM 37 CD LYS A 15 5.557 -18.656 -34.344 1.00 32.14 C ATOM 38 CE LYS A 15 5.794 -19.100 -32.908 1.00 34.20 C ATOM 39 NZ LYS A 15 5.262 -20.468 -32.656 1.00 24.40 N ATOM 0 H LYS A 15 4.328 -14.317 -33.587 1.00 1.33 H new ATOM 0 HA LYS A 15 5.282 -16.447 -31.868 1.00 64.40 H new ATOM 0 HB2 LYS A 15 5.993 -15.402 -34.629 1.00 20.11 H new ATOM 0 HB3 LYS A 15 6.935 -16.655 -33.846 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.052 -17.226 -33.802 1.00 42.40 H new ATOM 0 HG3 LYS A 15 4.673 -17.030 -35.429 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.887 -19.360 -34.838 1.00 32.14 H new ATOM 0 HD3 LYS A 15 6.499 -18.674 -34.892 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.862 -19.081 -32.693 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.319 -18.394 -32.226 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.443 -20.734 -31.667 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.238 -20.481 -32.836 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.733 -21.146 -33.289 1.00 24.40 H new ATOM 53 N ALA A 16 7.898 -15.638 -31.839 1.00 11.23 N ATOM 54 CA ALA A 16 9.122 -15.074 -31.284 1.00 35.12 C ATOM 55 C ALA A 16 10.212 -14.977 -32.346 1.00 51.43 C ATOM 56 O ALA A 16 10.777 -15.990 -32.763 1.00 20.24 O ATOM 57 CB ALA A 16 9.601 -15.910 -30.106 1.00 5.14 C ATOM 0 H ALA A 16 7.980 -16.609 -32.142 1.00 11.23 H new ATOM 0 HA ALA A 16 8.903 -14.065 -30.934 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.516 -15.478 -29.701 1.00 5.14 H new ATOM 0 HB2 ALA A 16 8.833 -15.923 -29.333 1.00 5.14 H new ATOM 0 HB3 ALA A 16 9.798 -16.929 -30.439 1.00 5.14 H new ATOM 63 N CYS A 17 10.502 -13.756 -32.779 1.00 62.20 N ATOM 64 CA CYS A 17 11.524 -13.528 -33.795 1.00 74.52 C ATOM 65 C CYS A 17 12.819 -14.250 -33.434 1.00 62.20 C ATOM 66 O CYS A 17 13.122 -14.451 -32.258 1.00 40.35 O ATOM 67 CB CYS A 17 11.789 -12.030 -33.954 1.00 41.25 C ATOM 68 SG CYS A 17 12.627 -11.589 -35.495 1.00 12.21 S ATOM 0 H CYS A 17 10.045 -12.908 -32.443 1.00 62.20 H new ATOM 0 HA CYS A 17 11.157 -13.927 -34.741 1.00 74.52 H new ATOM 0 HB2 CYS A 17 10.840 -11.496 -33.903 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.393 -11.687 -33.114 1.00 41.25 H new ATOM 0 HG CYS A 17 11.803 -10.947 -36.269 1.00 12.21 H new ATOM 74 N ILE A 18 13.577 -14.637 -34.454 1.00 63.34 N ATOM 75 CA ILE A 18 14.839 -15.336 -34.244 1.00 40.43 C ATOM 76 C ILE A 18 15.966 -14.357 -33.936 1.00 70.44 C ATOM 77 O ILE A 18 17.123 -14.753 -33.788 1.00 15.35 O ATOM 78 CB ILE A 18 15.227 -16.178 -35.474 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.534 -15.268 -36.666 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.115 -17.156 -35.820 1.00 41.20 C ATOM 81 CD1 ILE A 18 15.946 -16.021 -37.911 1.00 72.43 C ATOM 0 H ILE A 18 13.340 -14.479 -35.433 1.00 63.34 H new ATOM 0 HA ILE A 18 14.694 -15.999 -33.391 1.00 40.43 H new ATOM 0 HB ILE A 18 16.124 -16.749 -35.236 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.653 -14.667 -36.890 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.330 -14.577 -36.389 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.405 -17.743 -36.691 1.00 41.20 H new ATOM 0 HG22 ILE A 18 13.940 -17.822 -34.975 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.201 -16.604 -36.042 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.148 -15.313 -38.715 1.00 72.43 H new ATOM 0 HD12 ILE A 18 16.845 -16.601 -37.704 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.142 -16.693 -38.213 1.00 72.43 H new ATOM 93 N ARG A 19 15.621 -13.077 -33.839 1.00 35.11 N ATOM 94 CA ARG A 19 16.604 -12.041 -33.547 1.00 51.21 C ATOM 95 C ARG A 19 16.625 -11.717 -32.056 1.00 31.31 C ATOM 96 O ARG A 19 17.671 -11.793 -31.409 1.00 23.30 O ATOM 97 CB ARG A 19 16.296 -10.776 -34.350 1.00 13.22 C ATOM 98 CG ARG A 19 16.302 -10.993 -35.854 1.00 53.33 C ATOM 99 CD ARG A 19 16.944 -9.823 -36.584 1.00 14.43 C ATOM 100 NE ARG A 19 18.380 -10.016 -36.771 1.00 15.31 N ATOM 101 CZ ARG A 19 19.191 -9.077 -37.243 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.711 -7.888 -37.576 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.487 -9.329 -37.385 1.00 0.44 N ATOM 0 H ARG A 19 14.668 -12.733 -33.958 1.00 35.11 H new ATOM 0 HA ARG A 19 17.587 -12.416 -33.834 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.320 -10.394 -34.050 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.029 -10.009 -34.099 1.00 13.22 H new ATOM 0 HG2 ARG A 19 16.843 -11.910 -36.088 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.280 -11.127 -36.207 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.466 -9.695 -37.555 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.772 -8.906 -36.021 1.00 14.43 H new ATOM 0 HE ARG A 19 18.781 -10.921 -36.526 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.716 -7.692 -37.470 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.337 -7.169 -37.938 1.00 25.50 H new ATOM 0 HH21 ARG A 19 20.859 -10.244 -37.131 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.110 -8.607 -37.748 1.00 0.44 H new ATOM 117 N CYS A 20 15.466 -11.355 -31.517 1.00 40.24 N ATOM 118 CA CYS A 20 15.352 -11.018 -30.102 1.00 64.12 C ATOM 119 C CYS A 20 14.057 -11.568 -29.515 1.00 61.01 C ATOM 120 O CYS A 20 13.533 -11.038 -28.537 1.00 15.34 O ATOM 121 CB CYS A 20 15.409 -9.501 -29.912 1.00 44.34 C ATOM 122 SG CYS A 20 14.334 -8.576 -31.034 1.00 71.43 S ATOM 0 H CYS A 20 14.592 -11.287 -32.038 1.00 40.24 H new ATOM 0 HA CYS A 20 16.190 -11.475 -29.576 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.134 -9.264 -28.884 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.437 -9.166 -30.052 1.00 44.34 H new ATOM 0 HG CYS A 20 14.450 -7.303 -30.795 1.00 71.43 H new ATOM 128 N ASN A 21 13.545 -12.634 -30.121 1.00 52.45 N ATOM 129 CA ASN A 21 12.308 -13.256 -29.658 1.00 43.11 C ATOM 130 C ASN A 21 11.196 -12.221 -29.526 1.00 25.21 C ATOM 131 O ASN A 21 10.430 -12.238 -28.563 1.00 11.14 O ATOM 132 CB ASN A 21 12.534 -13.953 -28.315 1.00 25.00 C ATOM 133 CG ASN A 21 13.526 -15.096 -28.417 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.555 -14.982 -29.084 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.220 -16.204 -27.753 1.00 70.13 N ATOM 0 H ASN A 21 13.966 -13.085 -30.933 1.00 52.45 H new ATOM 0 HA ASN A 21 12.004 -13.997 -30.397 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.895 -13.226 -27.588 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.583 -14.333 -27.941 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.849 -17.006 -27.783 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.356 -16.253 -27.213 1.00 70.13 H new ATOM 142 N SER A 22 11.113 -11.321 -30.502 1.00 72.44 N ATOM 143 CA SER A 22 10.096 -10.276 -30.493 1.00 71.51 C ATOM 144 C SER A 22 8.787 -10.786 -31.088 1.00 60.42 C ATOM 145 O SER A 22 8.755 -11.768 -31.830 1.00 13.13 O ATOM 146 CB SER A 22 10.584 -9.054 -31.275 1.00 40.32 C ATOM 147 OG SER A 22 10.940 -7.997 -30.401 1.00 55.02 O ATOM 0 H SER A 22 11.738 -11.295 -31.308 1.00 72.44 H new ATOM 0 HA SER A 22 9.915 -9.988 -29.457 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.443 -9.329 -31.886 1.00 40.32 H new ATOM 0 HB3 SER A 22 9.802 -8.719 -31.956 1.00 40.32 H new ATOM 0 HG SER A 22 11.657 -8.294 -29.803 1.00 55.02 H new ATOM 153 N PRO A 23 7.681 -10.104 -30.755 1.00 72.43 N ATOM 154 CA PRO A 23 6.350 -10.469 -31.246 1.00 15.11 C ATOM 155 C PRO A 23 6.186 -10.197 -32.737 1.00 53.44 C ATOM 156 O PRO A 23 6.329 -9.063 -33.190 1.00 32.33 O ATOM 157 CB PRO A 23 5.414 -9.570 -30.433 1.00 14.23 C ATOM 158 CG PRO A 23 6.251 -8.396 -30.055 1.00 55.40 C ATOM 159 CD PRO A 23 7.646 -8.924 -29.875 1.00 62.45 C ATOM 0 HA PRO A 23 6.151 -11.534 -31.128 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.548 -9.266 -31.021 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.036 -10.087 -29.551 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.221 -7.629 -30.829 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.886 -7.936 -29.137 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.395 -8.186 -30.162 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.844 -9.191 -28.837 1.00 62.45 H new ATOM 167 N ALA A 24 5.885 -11.247 -33.495 1.00 62.21 N ATOM 168 CA ALA A 24 5.700 -11.120 -34.935 1.00 41.21 C ATOM 169 C ALA A 24 4.351 -11.686 -35.367 1.00 65.22 C ATOM 170 O ALA A 24 4.001 -12.815 -35.023 1.00 50.24 O ATOM 171 CB ALA A 24 6.829 -11.821 -35.677 1.00 33.23 C ATOM 0 H ALA A 24 5.764 -12.194 -33.136 1.00 62.21 H new ATOM 0 HA ALA A 24 5.718 -10.059 -35.186 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.677 -11.718 -36.751 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.782 -11.370 -35.400 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.837 -12.878 -35.412 1.00 33.23 H new ATOM 177 N LYS A 25 3.597 -10.894 -36.121 1.00 1.21 N ATOM 178 CA LYS A 25 2.286 -11.316 -36.602 1.00 31.24 C ATOM 179 C LYS A 25 2.360 -12.697 -37.245 1.00 23.15 C ATOM 180 O LYS A 25 2.833 -12.842 -38.373 1.00 34.45 O ATOM 181 CB LYS A 25 1.739 -10.301 -37.608 1.00 11.43 C ATOM 182 CG LYS A 25 0.418 -10.717 -38.234 1.00 64.31 C ATOM 183 CD LYS A 25 -0.645 -10.972 -37.179 1.00 22.54 C ATOM 184 CE LYS A 25 -0.966 -9.707 -36.397 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.298 -8.567 -37.296 1.00 72.30 N ATOM 0 H LYS A 25 3.871 -9.956 -36.413 1.00 1.21 H new ATOM 0 HA LYS A 25 1.613 -11.370 -35.746 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.609 -9.341 -37.109 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.475 -10.152 -38.398 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.076 -9.938 -38.915 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.565 -11.618 -38.829 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.551 -11.346 -37.656 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.302 -11.747 -36.494 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.805 -9.897 -35.727 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.113 -9.440 -35.772 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.004 -7.957 -36.837 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -0.438 -8.016 -37.490 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.685 -8.931 -38.190 1.00 72.30 H new ATOM 199 N TYR A 26 1.890 -13.707 -36.523 1.00 14.54 N ATOM 200 CA TYR A 26 1.904 -15.076 -37.022 1.00 5.43 C ATOM 201 C TYR A 26 0.673 -15.355 -37.880 1.00 41.45 C ATOM 202 O TYR A 26 -0.439 -14.951 -37.541 1.00 13.24 O ATOM 203 CB TYR A 26 1.963 -16.066 -35.859 1.00 74.34 C ATOM 204 CG TYR A 26 1.744 -17.503 -36.275 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.450 -18.055 -37.337 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.832 -18.309 -35.605 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.253 -19.367 -37.721 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.630 -19.623 -35.982 1.00 11.23 C ATOM 209 CZ TYR A 26 1.342 -20.148 -37.040 1.00 31.42 C ATOM 210 OH TYR A 26 1.143 -21.456 -37.418 1.00 2.15 O ATOM 0 H TYR A 26 1.494 -13.603 -35.589 1.00 14.54 H new ATOM 0 HA TYR A 26 2.793 -15.201 -37.641 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.934 -15.982 -35.370 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.210 -15.791 -35.121 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.165 -17.447 -37.871 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.272 -17.902 -34.776 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.809 -19.779 -38.550 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.082 -20.236 -35.450 1.00 11.23 H new ATOM 0 HH TYR A 26 0.470 -21.866 -36.836 1.00 2.15 H new ATOM 220 N ASP A 27 0.881 -16.050 -38.994 1.00 73.02 N ATOM 221 CA ASP A 27 -0.211 -16.387 -39.900 1.00 4.15 C ATOM 222 C ASP A 27 -0.201 -17.875 -40.235 1.00 35.32 C ATOM 223 O ASP A 27 0.510 -18.312 -41.139 1.00 41.34 O ATOM 224 CB ASP A 27 -0.108 -15.562 -41.184 1.00 31.34 C ATOM 225 CG ASP A 27 -1.112 -14.428 -41.227 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.283 -14.657 -40.855 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.728 -13.310 -41.629 1.00 1.34 O ATOM 0 H ASP A 27 1.796 -16.391 -39.291 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.151 -16.153 -39.400 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.899 -15.155 -41.270 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.263 -16.213 -42.044 1.00 31.34 H new ATOM 232 N CYS A 28 -0.992 -18.646 -39.498 1.00 72.43 N ATOM 233 CA CYS A 28 -1.073 -20.086 -39.714 1.00 42.21 C ATOM 234 C CYS A 28 -1.461 -20.398 -41.156 1.00 42.24 C ATOM 235 O CYS A 28 -1.191 -21.489 -41.660 1.00 13.44 O ATOM 236 CB CYS A 28 -2.087 -20.712 -38.754 1.00 63.42 C ATOM 237 SG CYS A 28 -3.761 -20.048 -38.913 1.00 43.22 S ATOM 0 H CYS A 28 -1.586 -18.298 -38.746 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.089 -20.513 -39.520 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.117 -21.788 -38.925 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.743 -20.561 -37.731 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.545 -20.641 -38.062 1.00 43.22 H new ATOM 243 N TYR A 29 -2.097 -19.435 -41.814 1.00 21.53 N ATOM 244 CA TYR A 29 -2.526 -19.608 -43.197 1.00 33.20 C ATOM 245 C TYR A 29 -1.376 -20.107 -44.065 1.00 53.22 C ATOM 246 O TYR A 29 -1.510 -21.100 -44.783 1.00 74.22 O ATOM 247 CB TYR A 29 -3.065 -18.289 -43.754 1.00 74.22 C ATOM 248 CG TYR A 29 -4.470 -18.393 -44.302 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.574 -18.276 -43.467 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.694 -18.610 -45.656 1.00 41.51 C ATOM 251 CE1 TYR A 29 -6.859 -18.371 -43.963 1.00 1.15 C ATOM 252 CE2 TYR A 29 -5.976 -18.705 -46.162 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.055 -18.585 -45.311 1.00 14.31 C ATOM 254 OH TYR A 29 -8.334 -18.681 -45.811 1.00 20.23 O ATOM 0 H TYR A 29 -2.327 -18.526 -41.412 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.321 -20.354 -43.214 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.046 -17.537 -42.966 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.401 -17.939 -44.544 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.424 -18.108 -42.411 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -3.851 -18.706 -46.325 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.706 -18.278 -43.299 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.132 -18.872 -47.217 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.297 -18.831 -46.779 1.00 20.23 H new ATOM 264 N LEU A 30 -0.245 -19.414 -43.994 1.00 4.24 N ATOM 265 CA LEU A 30 0.931 -19.786 -44.774 1.00 14.30 C ATOM 266 C LEU A 30 2.128 -20.042 -43.864 1.00 30.32 C ATOM 267 O LEU A 30 3.270 -20.077 -44.321 1.00 44.31 O ATOM 268 CB LEU A 30 1.268 -18.688 -45.783 1.00 14.34 C ATOM 269 CG LEU A 30 0.128 -18.252 -46.705 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.634 -17.270 -47.752 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.511 -19.462 -47.372 1.00 31.10 C ATOM 0 H LEU A 30 -0.117 -18.592 -43.405 1.00 4.24 H new ATOM 0 HA LEU A 30 0.703 -20.706 -45.312 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.620 -17.814 -45.235 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.097 -19.032 -46.401 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.630 -17.751 -46.102 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.191 -16.971 -48.399 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.045 -16.390 -47.257 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.411 -17.745 -48.351 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.320 -19.133 -48.024 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.238 -19.990 -47.961 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.909 -20.130 -46.609 1.00 31.10 H new ATOM 283 N GLN A 31 1.858 -20.220 -42.575 1.00 30.13 N ATOM 284 CA GLN A 31 2.914 -20.473 -41.602 1.00 62.14 C ATOM 285 C GLN A 31 4.015 -19.424 -41.708 1.00 23.35 C ATOM 286 O GLN A 31 5.201 -19.754 -41.723 1.00 45.25 O ATOM 287 CB GLN A 31 3.502 -21.870 -41.808 1.00 64.41 C ATOM 288 CG GLN A 31 2.558 -22.993 -41.412 1.00 15.13 C ATOM 289 CD GLN A 31 1.693 -23.463 -42.565 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.128 -23.475 -43.717 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.461 -23.853 -42.261 1.00 32.40 N ATOM 0 H GLN A 31 0.918 -20.194 -42.180 1.00 30.13 H new ATOM 0 HA GLN A 31 2.477 -20.414 -40.605 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.775 -21.989 -42.857 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.421 -21.957 -41.228 1.00 64.41 H new ATOM 0 HG2 GLN A 31 3.139 -23.834 -41.032 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.918 -22.654 -40.597 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.142 -23.826 -41.293 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.167 -24.179 -42.996 1.00 32.40 H new ATOM 300 N ARG A 32 3.615 -18.159 -41.782 1.00 62.41 N ATOM 301 CA ARG A 32 4.569 -17.061 -41.889 1.00 24.12 C ATOM 302 C ARG A 32 4.455 -16.124 -40.690 1.00 22.40 C ATOM 303 O ARG A 32 3.428 -16.087 -40.014 1.00 34.44 O ATOM 304 CB ARG A 32 4.337 -16.280 -43.184 1.00 34.23 C ATOM 305 CG ARG A 32 3.119 -15.372 -43.137 1.00 2.22 C ATOM 306 CD ARG A 32 2.605 -15.057 -44.533 1.00 13.30 C ATOM 307 NE ARG A 32 3.596 -14.344 -45.334 1.00 43.31 N ATOM 308 CZ ARG A 32 3.802 -13.034 -45.252 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.090 -12.299 -44.409 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.722 -12.457 -46.014 1.00 70.13 N ATOM 0 H ARG A 32 2.637 -17.869 -41.770 1.00 62.41 H new ATOM 0 HA ARG A 32 5.573 -17.485 -41.903 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.220 -15.678 -43.399 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.223 -16.984 -44.008 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.330 -15.850 -42.557 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.375 -14.445 -42.624 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.332 -15.984 -45.036 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.699 -14.456 -44.458 1.00 13.30 H new ATOM 0 HE ARG A 32 4.161 -14.881 -45.992 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.382 -12.739 -43.821 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.250 -11.294 -44.348 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.272 -13.019 -46.664 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.879 -11.451 -45.950 1.00 70.13 H new ATOM 324 N ALA A 33 5.519 -15.369 -40.433 1.00 72.40 N ATOM 325 CA ALA A 33 5.538 -14.432 -39.317 1.00 21.14 C ATOM 326 C ALA A 33 6.232 -13.130 -39.705 1.00 52.21 C ATOM 327 O ALA A 33 7.256 -13.140 -40.388 1.00 45.10 O ATOM 328 CB ALA A 33 6.225 -15.058 -38.113 1.00 72.44 C ATOM 0 H ALA A 33 6.378 -15.388 -40.983 1.00 72.40 H new ATOM 0 HA ALA A 33 4.506 -14.200 -39.053 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.232 -14.347 -37.287 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.686 -15.957 -37.813 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.250 -15.320 -38.375 1.00 72.44 H new ATOM 334 N THR A 34 5.666 -12.010 -39.266 1.00 23.15 N ATOM 335 CA THR A 34 6.228 -10.700 -39.570 1.00 33.41 C ATOM 336 C THR A 34 6.426 -9.879 -38.300 1.00 5.30 C ATOM 337 O THR A 34 5.459 -9.494 -37.642 1.00 54.04 O ATOM 338 CB THR A 34 5.328 -9.913 -40.541 1.00 43.13 C ATOM 339 OG1 THR A 34 4.419 -10.804 -41.198 1.00 65.22 O ATOM 340 CG2 THR A 34 6.164 -9.178 -41.579 1.00 71.24 C ATOM 0 H THR A 34 4.819 -11.984 -38.699 1.00 23.15 H new ATOM 0 HA THR A 34 7.195 -10.873 -40.043 1.00 33.41 H new ATOM 0 HB THR A 34 4.765 -9.179 -39.965 1.00 43.13 H new ATOM 0 HG1 THR A 34 4.688 -10.915 -42.134 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.507 -8.629 -42.254 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.834 -8.480 -41.078 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.751 -9.898 -42.150 1.00 71.24 H new ATOM 348 N CYS A 35 7.683 -9.613 -37.964 1.00 73.14 N ATOM 349 CA CYS A 35 8.007 -8.837 -36.773 1.00 75.31 C ATOM 350 C CYS A 35 7.345 -7.464 -36.821 1.00 1.03 C ATOM 351 O CYS A 35 7.185 -6.878 -37.892 1.00 30.33 O ATOM 352 CB CYS A 35 9.523 -8.682 -36.635 1.00 1.31 C ATOM 353 SG CYS A 35 10.065 -8.150 -34.995 1.00 73.42 S ATOM 0 H CYS A 35 8.494 -9.923 -38.499 1.00 73.14 H new ATOM 0 HA CYS A 35 7.624 -9.374 -35.905 1.00 75.31 H new ATOM 0 HB2 CYS A 35 9.998 -9.634 -36.871 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.872 -7.960 -37.373 1.00 1.31 H new ATOM 0 HG CYS A 35 11.361 -8.050 -34.978 1.00 73.42 H new ATOM 359 N LYS A 36 6.961 -6.956 -35.655 1.00 32.33 N ATOM 360 CA LYS A 36 6.317 -5.652 -35.563 1.00 1.23 C ATOM 361 C LYS A 36 7.304 -4.587 -35.095 1.00 72.43 C ATOM 362 O LYS A 36 7.074 -3.391 -35.275 1.00 75.23 O ATOM 363 CB LYS A 36 5.126 -5.715 -34.603 1.00 33.23 C ATOM 364 CG LYS A 36 4.282 -6.967 -34.762 1.00 74.31 C ATOM 365 CD LYS A 36 3.948 -7.233 -36.219 1.00 42.52 C ATOM 366 CE LYS A 36 3.304 -6.021 -36.874 1.00 43.52 C ATOM 367 NZ LYS A 36 2.089 -5.574 -36.137 1.00 24.20 N ATOM 0 H LYS A 36 7.085 -7.429 -34.760 1.00 32.33 H new ATOM 0 HA LYS A 36 5.962 -5.380 -36.557 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.493 -5.662 -33.578 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.496 -4.840 -34.761 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.817 -7.822 -34.348 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.360 -6.860 -34.190 1.00 74.31 H new ATOM 0 HD2 LYS A 36 4.857 -7.500 -36.759 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.274 -8.087 -36.289 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.025 -5.204 -36.916 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.037 -6.263 -37.903 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.594 -4.848 -36.693 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.456 -6.386 -35.986 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 2.368 -5.176 -35.217 1.00 24.20 H new ATOM 381 N ARG A 37 8.404 -5.031 -34.497 1.00 23.51 N ATOM 382 CA ARG A 37 9.427 -4.116 -34.004 1.00 24.52 C ATOM 383 C ARG A 37 9.822 -3.109 -35.080 1.00 41.40 C ATOM 384 O ARG A 37 9.758 -3.406 -36.273 1.00 10.41 O ATOM 385 CB ARG A 37 10.661 -4.896 -33.544 1.00 54.40 C ATOM 386 CG ARG A 37 11.633 -4.068 -32.719 1.00 3.43 C ATOM 387 CD ARG A 37 12.136 -4.841 -31.510 1.00 15.42 C ATOM 388 NE ARG A 37 12.284 -3.984 -30.337 1.00 74.32 N ATOM 389 CZ ARG A 37 12.388 -4.449 -29.096 1.00 41.30 C ATOM 390 NH1 ARG A 37 12.358 -5.755 -28.869 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.521 -3.606 -28.080 1.00 51.00 N ATOM 0 H ARG A 37 8.610 -6.018 -34.342 1.00 23.51 H new ATOM 0 HA ARG A 37 9.012 -3.571 -33.156 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.339 -5.755 -32.956 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.181 -5.286 -34.419 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.478 -3.771 -33.340 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.143 -3.152 -32.389 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.442 -5.650 -31.283 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.096 -5.301 -31.747 1.00 15.42 H new ATOM 0 HE ARG A 37 12.309 -2.974 -30.477 1.00 74.32 H new ATOM 0 HH11 ARG A 37 12.255 -6.406 -29.648 1.00 71.50 H new ATOM 0 HH12 ARG A 37 12.438 -6.109 -27.916 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.543 -2.601 -28.251 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.601 -3.963 -27.128 1.00 51.00 H new ATOM 405 N GLU A 38 10.229 -1.919 -34.651 1.00 11.22 N ATOM 406 CA GLU A 38 10.631 -0.869 -35.579 1.00 72.42 C ATOM 407 C GLU A 38 12.075 -1.066 -36.031 1.00 51.14 C ATOM 408 O GLU A 38 12.611 -0.271 -36.801 1.00 12.24 O ATOM 409 CB GLU A 38 10.473 0.506 -34.927 1.00 2.35 C ATOM 410 CG GLU A 38 9.095 0.743 -34.332 1.00 42.51 C ATOM 411 CD GLU A 38 7.988 0.639 -35.365 1.00 73.45 C ATOM 412 OE1 GLU A 38 7.480 -0.482 -35.577 1.00 1.51 O ATOM 413 OE2 GLU A 38 7.631 1.677 -35.958 1.00 11.11 O ATOM 0 H GLU A 38 10.289 -1.658 -33.667 1.00 11.22 H new ATOM 0 HA GLU A 38 9.983 -0.925 -36.454 1.00 72.42 H new ATOM 0 HB2 GLU A 38 11.222 0.615 -34.142 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.676 1.277 -35.671 1.00 2.35 H new ATOM 0 HG2 GLU A 38 8.916 0.017 -33.539 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.067 1.731 -33.873 1.00 42.51 H new ATOM 420 N GLY A 39 12.700 -2.135 -35.545 1.00 41.14 N ATOM 421 CA GLY A 39 14.076 -2.418 -35.909 1.00 53.24 C ATOM 422 C GLY A 39 14.200 -3.636 -36.803 1.00 45.11 C ATOM 423 O GLY A 39 15.306 -4.028 -37.180 1.00 31.14 O ATOM 0 H GLY A 39 12.278 -2.809 -34.906 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.499 -1.552 -36.419 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.663 -2.574 -35.004 1.00 53.24 H new ATOM 427 N CYS A 40 13.065 -4.236 -37.143 1.00 64.25 N ATOM 428 CA CYS A 40 13.053 -5.419 -37.998 1.00 15.44 C ATOM 429 C CYS A 40 11.982 -5.297 -39.078 1.00 64.11 C ATOM 430 O CYS A 40 12.278 -4.964 -40.224 1.00 5.04 O ATOM 431 CB CYS A 40 12.809 -6.675 -37.161 1.00 52.50 C ATOM 432 SG CYS A 40 14.306 -7.620 -36.793 1.00 3.34 S ATOM 0 H CYS A 40 12.142 -3.924 -36.841 1.00 64.25 H new ATOM 0 HA CYS A 40 14.026 -5.498 -38.483 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.335 -6.387 -36.223 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.106 -7.319 -37.689 1.00 52.50 H new ATOM 0 HG CYS A 40 14.232 -8.788 -37.360 1.00 3.34 H new ATOM 438 N GLY A 41 10.736 -5.571 -38.703 1.00 63.34 N ATOM 439 CA GLY A 41 9.641 -5.488 -39.652 1.00 1.13 C ATOM 440 C GLY A 41 9.929 -6.237 -40.938 1.00 72.40 C ATOM 441 O GLY A 41 9.972 -5.643 -42.015 1.00 30.33 O ATOM 0 H GLY A 41 10.466 -5.849 -37.760 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.737 -5.891 -39.195 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.442 -4.441 -39.882 1.00 1.13 H new ATOM 445 N PHE A 42 10.131 -7.546 -40.826 1.00 73.22 N ATOM 446 CA PHE A 42 10.420 -8.377 -41.989 1.00 70.21 C ATOM 447 C PHE A 42 9.600 -9.663 -41.956 1.00 50.02 C ATOM 448 O PHE A 42 9.243 -10.157 -40.886 1.00 63.35 O ATOM 449 CB PHE A 42 11.913 -8.712 -42.044 1.00 1.45 C ATOM 450 CG PHE A 42 12.363 -9.625 -40.941 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.301 -9.219 -39.617 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.848 -10.891 -41.226 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.716 -10.058 -38.600 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.264 -11.734 -40.213 1.00 70.54 C ATOM 455 CZ PHE A 42 13.197 -11.317 -38.898 1.00 63.12 C ATOM 0 H PHE A 42 10.100 -8.054 -39.942 1.00 73.22 H new ATOM 0 HA PHE A 42 10.147 -7.816 -42.883 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.138 -9.177 -43.004 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.487 -7.787 -41.996 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.924 -8.236 -39.377 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.902 -11.223 -42.252 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.664 -9.729 -37.573 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.641 -12.718 -40.449 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.520 -11.975 -38.105 1.00 63.12 H new ATOM 465 N ASP A 43 9.303 -10.199 -43.135 1.00 10.15 N ATOM 466 CA ASP A 43 8.524 -11.427 -43.242 1.00 22.42 C ATOM 467 C ASP A 43 9.439 -12.648 -43.283 1.00 12.33 C ATOM 468 O ASP A 43 10.492 -12.626 -43.922 1.00 53.25 O ATOM 469 CB ASP A 43 7.646 -11.390 -44.493 1.00 53.24 C ATOM 470 CG ASP A 43 6.472 -10.443 -44.349 1.00 30.14 C ATOM 471 OD1 ASP A 43 5.427 -10.869 -43.814 1.00 33.01 O ATOM 472 OD2 ASP A 43 6.597 -9.273 -44.771 1.00 54.03 O ATOM 0 H ASP A 43 9.590 -9.802 -44.030 1.00 10.15 H new ATOM 0 HA ASP A 43 7.886 -11.503 -42.362 1.00 22.42 H new ATOM 0 HB2 ASP A 43 8.250 -11.087 -45.348 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.276 -12.393 -44.703 1.00 53.24 H new ATOM 477 N TYR A 44 9.031 -13.709 -42.597 1.00 2.32 N ATOM 478 CA TYR A 44 9.814 -14.938 -42.552 1.00 44.10 C ATOM 479 C TYR A 44 8.952 -16.118 -42.115 1.00 75.24 C ATOM 480 O TYR A 44 7.997 -15.955 -41.355 1.00 34.10 O ATOM 481 CB TYR A 44 11.000 -14.776 -41.599 1.00 33.51 C ATOM 482 CG TYR A 44 10.604 -14.318 -40.213 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.343 -12.979 -39.951 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.494 -15.225 -39.166 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.982 -12.555 -38.686 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.133 -14.810 -37.898 1.00 41.44 C ATOM 487 CZ TYR A 44 9.878 -13.475 -37.663 1.00 43.31 C ATOM 488 OH TYR A 44 9.519 -13.059 -36.402 1.00 24.35 O ATOM 0 H TYR A 44 8.162 -13.743 -42.064 1.00 2.32 H new ATOM 0 HA TYR A 44 10.188 -15.138 -43.556 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.526 -15.728 -41.522 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.701 -14.058 -42.024 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.424 -12.257 -40.750 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.694 -16.271 -39.346 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.783 -11.510 -38.499 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.051 -15.528 -37.095 1.00 41.44 H new ATOM 0 HH TYR A 44 9.259 -13.835 -35.863 1.00 24.35 H new ATOM 498 N CYS A 45 9.298 -17.306 -42.598 1.00 24.21 N ATOM 499 CA CYS A 45 8.557 -18.516 -42.258 1.00 33.24 C ATOM 500 C CYS A 45 8.815 -18.922 -40.810 1.00 42.22 C ATOM 501 O CYS A 45 9.947 -18.862 -40.329 1.00 42.24 O ATOM 502 CB CYS A 45 8.944 -19.658 -43.198 1.00 65.31 C ATOM 503 SG CYS A 45 7.613 -20.193 -44.297 1.00 72.22 S ATOM 0 H CYS A 45 10.087 -17.458 -43.226 1.00 24.21 H new ATOM 0 HA CYS A 45 7.494 -18.306 -42.374 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.795 -19.344 -43.802 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.273 -20.509 -42.602 1.00 65.31 H new ATOM 0 HG CYS A 45 7.088 -19.156 -44.879 1.00 72.22 H new ATOM 509 N THR A 46 7.756 -19.334 -40.119 1.00 45.13 N ATOM 510 CA THR A 46 7.867 -19.748 -38.727 1.00 53.23 C ATOM 511 C THR A 46 8.275 -21.213 -38.620 1.00 75.43 C ATOM 512 O THR A 46 8.627 -21.693 -37.541 1.00 12.30 O ATOM 513 CB THR A 46 6.541 -19.540 -37.972 1.00 33.02 C ATOM 514 OG1 THR A 46 6.636 -20.091 -36.653 1.00 50.32 O ATOM 515 CG2 THR A 46 5.385 -20.190 -38.718 1.00 60.34 C ATOM 0 H THR A 46 6.812 -19.389 -40.502 1.00 45.13 H new ATOM 0 HA THR A 46 8.637 -19.125 -38.272 1.00 53.23 H new ATOM 0 HB THR A 46 6.351 -18.469 -37.904 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.436 -20.654 -36.590 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.459 -20.030 -38.165 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.297 -19.747 -39.710 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.570 -21.260 -38.814 1.00 60.34 H new ATOM 523 N LYS A 47 8.227 -21.920 -39.743 1.00 73.01 N ATOM 524 CA LYS A 47 8.593 -23.331 -39.776 1.00 3.20 C ATOM 525 C LYS A 47 10.094 -23.498 -39.987 1.00 40.13 C ATOM 526 O LYS A 47 10.716 -24.391 -39.409 1.00 32.23 O ATOM 527 CB LYS A 47 7.828 -24.052 -40.889 1.00 12.33 C ATOM 528 CG LYS A 47 6.357 -23.680 -40.954 1.00 54.30 C ATOM 529 CD LYS A 47 5.616 -24.115 -39.699 1.00 42.31 C ATOM 530 CE LYS A 47 5.202 -25.577 -39.774 1.00 5.03 C ATOM 531 NZ LYS A 47 6.135 -26.456 -39.017 1.00 41.35 N ATOM 0 H LYS A 47 7.938 -21.539 -40.644 1.00 73.01 H new ATOM 0 HA LYS A 47 8.327 -23.772 -38.816 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.295 -23.823 -41.847 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.916 -25.128 -40.741 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.259 -22.602 -41.081 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.901 -24.146 -41.827 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.252 -23.960 -38.828 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.732 -23.492 -39.563 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.193 -25.690 -39.376 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.171 -25.893 -40.817 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 5.638 -27.323 -38.728 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 6.944 -26.706 -39.621 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 6.476 -25.954 -38.172 1.00 41.35 H new ATOM 545 N CYS A 48 10.670 -22.636 -40.816 1.00 22.31 N ATOM 546 CA CYS A 48 12.100 -22.687 -41.102 1.00 44.21 C ATOM 547 C CYS A 48 12.828 -21.518 -40.448 1.00 62.21 C ATOM 548 O CYS A 48 14.059 -21.490 -40.394 1.00 41.41 O ATOM 549 CB CYS A 48 12.340 -22.674 -42.612 1.00 21.14 C ATOM 550 SG CYS A 48 11.344 -23.872 -43.529 1.00 44.03 S ATOM 0 H CYS A 48 10.169 -21.893 -41.303 1.00 22.31 H new ATOM 0 HA CYS A 48 12.495 -23.614 -40.687 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.130 -21.675 -42.994 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.395 -22.873 -42.803 1.00 21.14 H new ATOM 0 HG CYS A 48 11.616 -23.783 -44.797 1.00 44.03 H new ATOM 556 N LEU A 49 12.061 -20.552 -39.953 1.00 50.22 N ATOM 557 CA LEU A 49 12.634 -19.378 -39.304 1.00 13.21 C ATOM 558 C LEU A 49 13.662 -18.704 -40.205 1.00 25.14 C ATOM 559 O LEU A 49 14.721 -18.275 -39.744 1.00 12.53 O ATOM 560 CB LEU A 49 13.283 -19.771 -37.975 1.00 40.10 C ATOM 561 CG LEU A 49 12.327 -20.010 -36.806 1.00 52.43 C ATOM 562 CD1 LEU A 49 13.103 -20.368 -35.548 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.457 -18.784 -36.568 1.00 44.23 C ATOM 0 H LEU A 49 11.042 -20.559 -39.989 1.00 50.22 H new ATOM 0 HA LEU A 49 11.828 -18.670 -39.112 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.866 -20.678 -38.133 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.984 -18.987 -37.690 1.00 40.10 H new ATOM 0 HG LEU A 49 11.677 -20.848 -37.058 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.407 -20.535 -34.726 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.681 -21.275 -35.723 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.778 -19.551 -35.292 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.783 -18.973 -35.732 1.00 44.23 H new ATOM 0 HD22 LEU A 49 12.090 -17.928 -36.337 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.873 -18.572 -37.464 1.00 44.23 H new ATOM 575 N CYS A 50 13.343 -18.611 -41.492 1.00 33.02 N ATOM 576 CA CYS A 50 14.239 -17.988 -42.459 1.00 23.04 C ATOM 577 C CYS A 50 13.470 -17.054 -43.389 1.00 52.34 C ATOM 578 O CYS A 50 12.248 -16.946 -43.304 1.00 11.33 O ATOM 579 CB CYS A 50 14.966 -19.057 -43.275 1.00 4.21 C ATOM 580 SG CYS A 50 16.754 -19.100 -43.008 1.00 43.42 S ATOM 0 H CYS A 50 12.470 -18.959 -41.889 1.00 33.02 H new ATOM 0 HA CYS A 50 14.974 -17.400 -41.910 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.549 -20.033 -43.028 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.771 -18.886 -44.334 1.00 4.21 H new ATOM 0 HG CYS A 50 17.280 -20.037 -43.739 1.00 43.42 H new ATOM 586 N ASN A 51 14.196 -16.382 -44.276 1.00 4.31 N ATOM 587 CA ASN A 51 13.583 -15.456 -45.222 1.00 50.42 C ATOM 588 C ASN A 51 12.432 -16.125 -45.969 1.00 63.31 C ATOM 589 O ASN A 51 12.615 -17.156 -46.616 1.00 45.33 O ATOM 590 CB ASN A 51 14.625 -14.947 -46.219 1.00 31.11 C ATOM 591 CG ASN A 51 15.632 -14.013 -45.575 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.439 -12.797 -45.548 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.715 -14.579 -45.054 1.00 73.32 N ATOM 0 H ASN A 51 15.209 -16.461 -44.360 1.00 4.31 H new ATOM 0 HA ASN A 51 13.186 -14.611 -44.659 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.149 -15.796 -46.658 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.121 -14.428 -47.034 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.428 -14.001 -44.609 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.833 -15.591 -45.099 1.00 73.32 H new ATOM 600 N TYR A 52 11.249 -15.530 -45.875 1.00 10.21 N ATOM 601 CA TYR A 52 10.068 -16.068 -46.540 1.00 3.30 C ATOM 602 C TYR A 52 10.258 -16.090 -48.054 1.00 11.34 C ATOM 603 O TYR A 52 11.148 -15.428 -48.589 1.00 43.52 O ATOM 604 CB TYR A 52 8.833 -15.239 -46.181 1.00 62.00 C ATOM 605 CG TYR A 52 7.527 -15.920 -46.525 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.976 -16.876 -45.681 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.843 -15.604 -47.693 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.783 -17.501 -45.992 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.649 -16.223 -48.011 1.00 43.41 C ATOM 610 CZ TYR A 52 5.124 -17.171 -47.158 1.00 10.14 C ATOM 611 OH TYR A 52 3.935 -17.789 -47.469 1.00 44.14 O ATOM 0 H TYR A 52 11.082 -14.675 -45.345 1.00 10.21 H new ATOM 0 HA TYR A 52 9.923 -17.092 -46.196 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.850 -15.021 -45.113 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.883 -14.283 -46.702 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.488 -17.135 -44.766 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.251 -14.862 -48.363 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.369 -18.244 -45.326 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.130 -15.966 -48.922 1.00 43.41 H new ATOM 0 HH TYR A 52 3.600 -17.443 -48.323 1.00 44.14 H new ATOM 621 N HIS A 53 9.414 -16.855 -48.738 1.00 4.35 N ATOM 622 CA HIS A 53 9.486 -16.963 -50.191 1.00 64.30 C ATOM 623 C HIS A 53 8.912 -15.717 -50.858 1.00 15.24 C ATOM 624 O HIS A 53 7.860 -15.770 -51.497 1.00 43.01 O ATOM 625 CB HIS A 53 8.733 -18.205 -50.670 1.00 71.52 C ATOM 626 CG HIS A 53 9.102 -19.451 -49.925 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.780 -19.865 -48.678 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 9.896 -20.443 -50.463 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 9.379 -21.087 -48.486 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 10.046 -21.412 -49.578 1.00 3.24 N flip ATOM 0 H HIS A 53 8.672 -17.409 -48.310 1.00 4.35 H new ATOM 0 HA HIS A 53 10.535 -17.053 -50.472 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.662 -18.033 -50.567 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.931 -18.354 -51.732 1.00 71.52 H new ATOM 0 HD2 HIS A 53 10.327 -20.429 -51.453 1.00 32.41 H new ATOM 0 HE1 HIS A 53 9.315 -21.684 -47.588 1.00 25.11 H new ATOM 0 HE2 HIS A 53 10.586 -22.267 -49.715 1.00 3.24 H new ATOM 638 N THR A 54 9.608 -14.595 -50.705 1.00 13.33 N ATOM 639 CA THR A 54 9.166 -13.335 -51.289 1.00 44.32 C ATOM 640 C THR A 54 10.003 -12.972 -52.511 1.00 72.52 C ATOM 641 O THR A 54 9.517 -13.003 -53.642 1.00 50.04 O ATOM 642 CB THR A 54 9.242 -12.184 -50.269 1.00 14.14 C ATOM 643 OG1 THR A 54 10.475 -12.253 -49.544 1.00 5.42 O ATOM 644 CG2 THR A 54 8.073 -12.244 -49.298 1.00 10.02 C ATOM 0 H THR A 54 10.481 -14.533 -50.181 1.00 13.33 H new ATOM 0 HA THR A 54 8.128 -13.474 -51.591 1.00 44.32 H new ATOM 0 HB THR A 54 9.193 -11.241 -50.814 1.00 14.14 H new ATOM 0 HG1 THR A 54 10.517 -11.517 -48.898 1.00 5.42 H new ATOM 0 HG21 THR A 54 8.148 -11.421 -48.587 1.00 10.02 H new ATOM 0 HG22 THR A 54 7.137 -12.162 -49.850 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.095 -13.192 -48.760 1.00 10.02 H new ATOM 652 N THR A 55 11.266 -12.629 -52.276 1.00 70.34 N ATOM 653 CA THR A 55 12.172 -12.260 -53.357 1.00 74.04 C ATOM 654 C THR A 55 12.218 -13.343 -54.429 1.00 72.22 C ATOM 655 O THR A 55 11.709 -13.158 -55.535 1.00 51.52 O ATOM 656 CB THR A 55 13.599 -12.011 -52.833 1.00 42.12 C ATOM 657 OG1 THR A 55 13.942 -12.999 -51.855 1.00 45.20 O ATOM 658 CG2 THR A 55 13.716 -10.623 -52.222 1.00 33.30 C ATOM 0 H THR A 55 11.685 -12.599 -51.346 1.00 70.34 H new ATOM 0 HA THR A 55 11.787 -11.338 -53.792 1.00 74.04 H new ATOM 0 HB THR A 55 14.288 -12.080 -53.675 1.00 42.12 H new ATOM 0 HG1 THR A 55 14.851 -12.834 -51.529 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.732 -10.470 -51.859 1.00 33.30 H new ATOM 0 HG22 THR A 55 13.484 -9.872 -52.977 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.016 -10.531 -51.391 1.00 33.30 H new ATOM 666 N LYS A 56 12.831 -14.474 -54.096 1.00 0.34 N ATOM 667 CA LYS A 56 12.942 -15.588 -55.030 1.00 21.35 C ATOM 668 C LYS A 56 12.648 -16.913 -54.334 1.00 34.14 C ATOM 669 O LYS A 56 11.689 -17.605 -54.675 1.00 30.41 O ATOM 670 CB LYS A 56 14.342 -15.624 -55.647 1.00 23.00 C ATOM 671 CG LYS A 56 14.504 -14.699 -56.841 1.00 4.20 C ATOM 672 CD LYS A 56 14.179 -15.409 -58.144 1.00 4.51 C ATOM 673 CE LYS A 56 15.247 -16.432 -58.504 1.00 33.14 C ATOM 674 NZ LYS A 56 15.049 -16.982 -59.873 1.00 51.13 N ATOM 0 H LYS A 56 13.259 -14.643 -53.186 1.00 0.34 H new ATOM 0 HA LYS A 56 12.206 -15.442 -55.821 1.00 21.35 H new ATOM 0 HB2 LYS A 56 15.073 -15.352 -54.885 1.00 23.00 H new ATOM 0 HB3 LYS A 56 14.568 -16.645 -55.955 1.00 23.00 H new ATOM 0 HG2 LYS A 56 13.851 -13.834 -56.724 1.00 4.20 H new ATOM 0 HG3 LYS A 56 15.527 -14.323 -56.875 1.00 4.20 H new ATOM 0 HD2 LYS A 56 13.213 -15.906 -58.058 1.00 4.51 H new ATOM 0 HD3 LYS A 56 14.090 -14.676 -58.946 1.00 4.51 H new ATOM 0 HE2 LYS A 56 16.231 -15.968 -58.438 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.229 -17.246 -57.779 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 15.796 -17.675 -60.080 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 14.120 -17.447 -59.929 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 15.092 -16.209 -60.567 1.00 51.13 H new ATOM 688 N ASP A 57 13.477 -17.259 -53.355 1.00 34.30 N ATOM 689 CA ASP A 57 13.304 -18.499 -52.608 1.00 4.32 C ATOM 690 C ASP A 57 13.649 -18.300 -51.136 1.00 71.11 C ATOM 691 O ASP A 57 14.266 -17.302 -50.762 1.00 21.13 O ATOM 692 CB ASP A 57 14.177 -19.605 -53.205 1.00 1.12 C ATOM 693 CG ASP A 57 13.447 -20.929 -53.304 1.00 14.23 C ATOM 694 OD1 ASP A 57 12.509 -21.030 -54.123 1.00 44.13 O ATOM 695 OD2 ASP A 57 13.813 -21.865 -52.563 1.00 70.23 O ATOM 0 H ASP A 57 14.276 -16.698 -53.060 1.00 34.30 H new ATOM 0 HA ASP A 57 12.257 -18.794 -52.680 1.00 4.32 H new ATOM 0 HB2 ASP A 57 14.512 -19.303 -54.197 1.00 1.12 H new ATOM 0 HB3 ASP A 57 15.069 -19.730 -52.592 1.00 1.12 H new ATOM 700 N CYS A 58 13.247 -19.256 -50.305 1.00 21.21 N ATOM 701 CA CYS A 58 13.513 -19.185 -48.872 1.00 3.22 C ATOM 702 C CYS A 58 14.965 -19.540 -48.571 1.00 54.11 C ATOM 703 O CYS A 58 15.509 -20.495 -49.124 1.00 75.20 O ATOM 704 CB CYS A 58 12.576 -20.125 -48.112 1.00 64.10 C ATOM 705 SG CYS A 58 12.924 -20.240 -46.342 1.00 23.34 S ATOM 0 H CYS A 58 12.736 -20.089 -50.599 1.00 21.21 H new ATOM 0 HA CYS A 58 13.333 -18.161 -48.543 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.549 -19.786 -48.248 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.644 -21.121 -48.550 1.00 64.10 H new ATOM 0 HG CYS A 58 12.948 -19.047 -45.826 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.090 -8.742 -34.023 1.00 51.24 ZN HETATM 713 ZN ZN A 102 10.141 -21.724 -45.619 1.00 51.10 ZN