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 53 HIS :FLIP no HD1:sc= -2.02! F(o=-2.8,f=-2!) USER MOD Set 1.2: A 58 CYS SG : rot -160:sc= 0 USER MOD Set 2.1: A 48 CYS SG : rot 180:sc= -0.228 USER MOD Set 2.2: A 50 CYS SG : rot 42:sc= 1 USER MOD Set 3.1: A 26 TYR OH : rot 40:sc= 0.93 USER MOD Set 3.2: A 31 GLN : amide:sc= 0.555 K(o=1.5,f=-0.64) USER MOD Set 4.1: A 22 SER OG : rot -133:sc= 0.72 USER MOD Set 4.2: A 35 CYS SG : rot 160:sc= 0.63 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 17 CYS SG : rot 97:sc= -0.373 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -2.64 F(o=-3.4,f=-2.6) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0765 (180deg=-0.347) USER MOD Single : A 28 CYS SG : rot 180:sc=-0.00188 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.144) USER MOD Single : A 40 CYS SG : rot -120:sc= 0.604 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.309 USER MOD Single : A 45 CYS SG : rot -14:sc= 0.148 USER MOD Single : A 46 THR OG1 : rot -26:sc= 0.175 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.372 X(o=-0.37,f=-0.16) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.764 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 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 -1.165 -15.204 -29.497 1.00 54.55 N ATOM 2 CA SER A 13 0.124 -14.567 -29.254 1.00 62.22 C ATOM 3 C SER A 13 1.012 -14.650 -30.492 1.00 1.40 C ATOM 4 O SER A 13 0.811 -15.502 -31.360 1.00 3.22 O ATOM 5 CB SER A 13 0.825 -15.225 -28.065 1.00 43.24 C ATOM 6 OG SER A 13 1.730 -14.327 -27.446 1.00 61.21 O ATOM 0 HA SER A 13 -0.054 -13.516 -29.025 1.00 62.22 H new ATOM 0 HB2 SER A 13 0.083 -15.556 -27.339 1.00 43.24 H new ATOM 0 HB3 SER A 13 1.361 -16.113 -28.401 1.00 43.24 H new ATOM 0 HG SER A 13 2.164 -14.771 -26.688 1.00 61.21 H new ATOM 12 N LEU A 14 1.994 -13.759 -30.568 1.00 72.42 N ATOM 13 CA LEU A 14 2.915 -13.730 -31.699 1.00 21.44 C ATOM 14 C LEU A 14 4.105 -14.653 -31.457 1.00 53.30 C ATOM 15 O LEU A 14 4.332 -15.110 -30.336 1.00 32.42 O ATOM 16 CB LEU A 14 3.405 -12.302 -31.946 1.00 41.33 C ATOM 17 CG LEU A 14 2.318 -11.246 -32.150 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.871 -10.053 -32.915 1.00 51.12 C ATOM 19 CD2 LEU A 14 1.124 -11.843 -32.880 1.00 11.13 C ATOM 0 H LEU A 14 2.173 -13.047 -29.860 1.00 72.42 H new ATOM 0 HA LEU A 14 2.380 -14.082 -32.581 1.00 21.44 H new ATOM 0 HB2 LEU A 14 4.023 -12.000 -31.101 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.049 -12.307 -32.826 1.00 41.33 H new ATOM 0 HG LEU A 14 1.984 -10.902 -31.171 1.00 61.12 H new ATOM 0 HD11 LEU A 14 2.084 -9.311 -33.051 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.694 -9.610 -32.353 1.00 51.12 H new ATOM 0 HD13 LEU A 14 3.232 -10.381 -33.889 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.361 -11.077 -33.016 1.00 11.13 H new ATOM 0 HD22 LEU A 14 1.442 -12.216 -33.854 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.713 -12.665 -32.294 1.00 11.13 H new ATOM 31 N LYS A 15 4.864 -14.922 -32.514 1.00 1.33 N ATOM 32 CA LYS A 15 6.033 -15.787 -32.417 1.00 64.40 C ATOM 33 C LYS A 15 7.239 -15.015 -31.894 1.00 61.14 C ATOM 34 O LYS A 15 7.133 -13.840 -31.547 1.00 41.43 O ATOM 35 CB LYS A 15 6.356 -16.397 -33.784 1.00 20.11 C ATOM 36 CG LYS A 15 5.220 -17.218 -34.368 1.00 42.40 C ATOM 37 CD LYS A 15 5.364 -18.692 -34.027 1.00 32.14 C ATOM 38 CE LYS A 15 4.039 -19.295 -33.588 1.00 34.20 C ATOM 39 NZ LYS A 15 4.165 -20.747 -33.279 1.00 24.40 N ATOM 0 H LYS A 15 4.690 -14.553 -33.449 1.00 1.33 H new ATOM 0 HA LYS A 15 5.805 -16.588 -31.714 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.609 -15.596 -34.479 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.239 -17.029 -33.691 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.269 -16.847 -33.987 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.200 -17.094 -35.451 1.00 42.40 H new ATOM 0 HD2 LYS A 15 5.741 -19.232 -34.896 1.00 32.14 H new ATOM 0 HD3 LYS A 15 6.101 -18.812 -33.233 1.00 32.14 H new ATOM 0 HE2 LYS A 15 3.674 -18.767 -32.707 1.00 34.20 H new ATOM 0 HE3 LYS A 15 3.298 -19.154 -34.375 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 3.240 -21.121 -32.984 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.489 -21.255 -34.126 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.853 -20.880 -32.511 1.00 24.40 H new ATOM 53 N ALA A 16 8.387 -15.684 -31.844 1.00 11.23 N ATOM 54 CA ALA A 16 9.614 -15.059 -31.367 1.00 35.12 C ATOM 55 C ALA A 16 10.628 -14.908 -32.496 1.00 51.43 C ATOM 56 O ALA A 16 11.122 -15.898 -33.036 1.00 20.24 O ATOM 57 CB ALA A 16 10.211 -15.868 -30.225 1.00 5.14 C ATOM 0 H ALA A 16 8.492 -16.658 -32.128 1.00 11.23 H new ATOM 0 HA ALA A 16 9.365 -14.063 -31.000 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.127 -15.389 -29.879 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.496 -15.920 -29.404 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.438 -16.876 -30.573 1.00 5.14 H new ATOM 63 N CYS A 17 10.933 -13.664 -32.848 1.00 62.20 N ATOM 64 CA CYS A 17 11.887 -13.383 -33.916 1.00 74.52 C ATOM 65 C CYS A 17 13.212 -14.096 -33.661 1.00 62.20 C ATOM 66 O CYS A 17 13.546 -14.416 -32.521 1.00 40.35 O ATOM 67 CB CYS A 17 12.120 -11.877 -34.037 1.00 41.25 C ATOM 68 SG CYS A 17 12.936 -11.377 -35.572 1.00 12.21 S ATOM 0 H CYS A 17 10.534 -12.834 -32.410 1.00 62.20 H new ATOM 0 HA CYS A 17 11.468 -13.754 -34.851 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.161 -11.365 -33.965 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.723 -11.544 -33.192 1.00 41.25 H new ATOM 0 HG CYS A 17 12.042 -10.987 -36.431 1.00 12.21 H new ATOM 74 N ILE A 18 13.959 -14.342 -34.732 1.00 63.34 N ATOM 75 CA ILE A 18 15.247 -15.018 -34.625 1.00 40.43 C ATOM 76 C ILE A 18 16.349 -14.042 -34.226 1.00 70.44 C ATOM 77 O ILE A 18 17.515 -14.419 -34.114 1.00 15.35 O ATOM 78 CB ILE A 18 15.637 -15.700 -35.949 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.742 -14.664 -37.070 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.622 -16.776 -36.309 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.127 -15.258 -38.407 1.00 72.43 C ATOM 0 H ILE A 18 13.695 -14.084 -35.683 1.00 63.34 H new ATOM 0 HA ILE A 18 15.140 -15.778 -33.851 1.00 40.43 H new ATOM 0 HB ILE A 18 16.611 -16.173 -35.824 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.785 -14.152 -37.171 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.479 -13.911 -36.790 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.911 -17.249 -37.247 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.591 -17.526 -35.519 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.636 -16.324 -36.419 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.183 -14.466 -39.154 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.098 -15.746 -38.322 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.378 -15.990 -38.709 1.00 72.43 H new ATOM 93 N ARG A 19 15.970 -12.787 -34.009 1.00 35.11 N ATOM 94 CA ARG A 19 16.925 -11.756 -33.621 1.00 51.21 C ATOM 95 C ARG A 19 16.829 -11.461 -32.127 1.00 31.31 C ATOM 96 O ARG A 19 17.801 -11.623 -31.389 1.00 23.30 O ATOM 97 CB ARG A 19 16.680 -10.476 -34.422 1.00 13.22 C ATOM 98 CG ARG A 19 16.632 -10.697 -35.925 1.00 53.33 C ATOM 99 CD ARG A 19 17.222 -9.517 -36.680 1.00 14.43 C ATOM 100 NE ARG A 19 18.677 -9.598 -36.772 1.00 15.31 N ATOM 101 CZ ARG A 19 19.397 -8.916 -37.655 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.799 -8.104 -38.518 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.718 -9.042 -37.676 1.00 0.44 N ATOM 0 H ARG A 19 15.008 -12.459 -34.095 1.00 35.11 H new ATOM 0 HA ARG A 19 17.928 -12.125 -33.837 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.739 -10.030 -34.099 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.468 -9.758 -34.194 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.181 -11.604 -36.178 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.600 -10.852 -36.238 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.797 -9.479 -37.683 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.942 -8.590 -36.180 1.00 14.43 H new ATOM 0 HE ARG A 19 19.167 -10.212 -36.122 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.784 -8.003 -38.504 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.354 -7.581 -39.195 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.182 -9.663 -37.013 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.270 -8.517 -38.355 1.00 0.44 H new ATOM 117 N CYS A 20 15.652 -11.027 -31.689 1.00 40.24 N ATOM 118 CA CYS A 20 15.429 -10.708 -30.284 1.00 64.12 C ATOM 119 C CYS A 20 14.130 -11.329 -29.784 1.00 61.01 C ATOM 120 O CYS A 20 13.467 -10.781 -28.904 1.00 15.34 O ATOM 121 CB CYS A 20 15.394 -9.192 -30.084 1.00 44.34 C ATOM 122 SG CYS A 20 14.149 -8.343 -31.082 1.00 71.43 S ATOM 0 H CYS A 20 14.838 -10.888 -32.287 1.00 40.24 H new ATOM 0 HA CYS A 20 16.254 -11.125 -29.707 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.207 -8.980 -29.031 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.376 -8.782 -30.322 1.00 44.34 H new ATOM 0 HG CYS A 20 14.196 -7.066 -30.841 1.00 71.43 H new ATOM 128 N ASN A 21 13.770 -12.474 -30.354 1.00 52.45 N ATOM 129 CA ASN A 21 12.547 -13.169 -29.968 1.00 43.11 C ATOM 130 C ASN A 21 11.402 -12.182 -29.764 1.00 25.21 C ATOM 131 O ASN A 21 10.719 -12.211 -28.740 1.00 11.14 O ATOM 132 CB ASN A 21 12.776 -13.975 -28.688 1.00 25.00 C ATOM 133 CG ASN A 21 13.220 -13.103 -27.528 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.530 -12.959 -27.364 1.00 52.22 O flip ATOM 135 ND2 ASN A 21 12.394 -12.567 -26.789 1.00 70.13 N flip ATOM 0 H ASN A 21 14.307 -12.940 -31.085 1.00 52.45 H new ATOM 0 HA ASN A 21 12.276 -13.851 -30.774 1.00 43.11 H new ATOM 0 HB2 ASN A 21 11.856 -14.493 -28.418 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.530 -14.740 -28.873 1.00 25.00 H new ATOM 0 HD21 ASN A 21 11.397 -12.706 -26.953 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.707 -11.984 -26.013 1.00 70.13 H new ATOM 142 N SER A 22 11.197 -11.310 -30.745 1.00 72.44 N ATOM 143 CA SER A 22 10.137 -10.311 -30.672 1.00 71.51 C ATOM 144 C SER A 22 8.814 -10.887 -31.168 1.00 60.42 C ATOM 145 O SER A 22 8.773 -11.876 -31.900 1.00 13.13 O ATOM 146 CB SER A 22 10.511 -9.078 -31.497 1.00 40.32 C ATOM 147 OG SER A 22 9.407 -8.622 -32.259 1.00 55.02 O ATOM 0 H SER A 22 11.751 -11.275 -31.601 1.00 72.44 H new ATOM 0 HA SER A 22 10.018 -10.018 -29.629 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.853 -8.283 -30.834 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.341 -9.319 -32.161 1.00 40.32 H new ATOM 0 HG SER A 22 9.694 -8.451 -33.180 1.00 55.02 H new ATOM 153 N PRO A 23 7.704 -10.253 -30.759 1.00 72.43 N ATOM 154 CA PRO A 23 6.358 -10.684 -31.150 1.00 15.11 C ATOM 155 C PRO A 23 6.075 -10.434 -32.627 1.00 53.44 C ATOM 156 O PRO A 23 5.757 -9.314 -33.027 1.00 32.33 O ATOM 157 CB PRO A 23 5.443 -9.822 -30.277 1.00 14.23 C ATOM 158 CG PRO A 23 6.249 -8.608 -29.967 1.00 55.40 C ATOM 159 CD PRO A 23 7.677 -9.068 -29.886 1.00 62.45 C ATOM 0 HA PRO A 23 6.217 -11.756 -31.012 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.524 -9.563 -30.802 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.153 -10.348 -29.367 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.127 -7.850 -30.741 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.930 -8.158 -29.027 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.367 -8.298 -30.232 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.962 -9.316 -28.863 1.00 62.45 H new ATOM 167 N ALA A 24 6.192 -11.484 -33.434 1.00 62.21 N ATOM 168 CA ALA A 24 5.946 -11.377 -34.866 1.00 41.21 C ATOM 169 C ALA A 24 4.574 -11.933 -35.230 1.00 65.22 C ATOM 170 O ALA A 24 4.265 -13.090 -34.944 1.00 50.24 O ATOM 171 CB ALA A 24 7.035 -12.103 -35.644 1.00 33.23 C ATOM 0 H ALA A 24 6.456 -12.418 -33.120 1.00 62.21 H new ATOM 0 HA ALA A 24 5.964 -10.321 -35.135 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.839 -12.015 -36.713 1.00 33.23 H new ATOM 0 HB2 ALA A 24 8.004 -11.659 -35.415 1.00 33.23 H new ATOM 0 HB3 ALA A 24 7.043 -13.156 -35.362 1.00 33.23 H new ATOM 177 N LYS A 25 3.753 -11.102 -35.862 1.00 1.21 N ATOM 178 CA LYS A 25 2.412 -11.508 -36.266 1.00 31.24 C ATOM 179 C LYS A 25 2.450 -12.836 -37.017 1.00 23.15 C ATOM 180 O LYS A 25 2.893 -12.900 -38.163 1.00 34.45 O ATOM 181 CB LYS A 25 1.773 -10.432 -37.145 1.00 11.43 C ATOM 182 CG LYS A 25 0.390 -10.802 -37.653 1.00 64.31 C ATOM 183 CD LYS A 25 -0.555 -11.126 -36.508 1.00 22.54 C ATOM 184 CE LYS A 25 -0.772 -9.919 -35.607 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.285 -8.745 -36.365 1.00 72.30 N ATOM 0 H LYS A 25 3.993 -10.141 -36.106 1.00 1.21 H new ATOM 0 HA LYS A 25 1.811 -11.636 -35.365 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.706 -9.504 -36.577 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.424 -10.238 -37.998 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.016 -9.978 -38.239 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.464 -11.661 -38.320 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.512 -11.460 -36.908 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.149 -11.951 -35.922 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.477 -10.178 -34.817 1.00 32.22 H new ATOM 0 HE3 LYS A 25 0.167 -9.655 -35.121 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -1.657 -8.038 -35.699 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -0.512 -8.325 -36.920 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.045 -9.051 -37.006 1.00 72.30 H new ATOM 199 N TYR A 26 1.981 -13.893 -36.363 1.00 14.54 N ATOM 200 CA TYR A 26 1.962 -15.220 -36.969 1.00 5.43 C ATOM 201 C TYR A 26 0.693 -15.427 -37.788 1.00 41.45 C ATOM 202 O TYR A 26 -0.417 -15.231 -37.294 1.00 13.24 O ATOM 203 CB TYR A 26 2.067 -16.298 -35.888 1.00 74.34 C ATOM 204 CG TYR A 26 1.753 -17.690 -36.389 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.242 -18.136 -37.611 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.970 -18.558 -35.640 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.957 -19.406 -38.073 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.680 -19.831 -36.094 1.00 1.42 C ATOM 209 CZ TYR A 26 1.176 -20.250 -37.310 1.00 31.42 C ATOM 210 OH TYR A 26 0.892 -21.517 -37.767 1.00 2.15 O ATOM 0 H TYR A 26 1.609 -13.857 -35.414 1.00 14.54 H new ATOM 0 HA TYR A 26 2.820 -15.299 -37.637 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.075 -16.289 -35.474 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.386 -16.052 -35.074 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.855 -17.478 -38.209 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.581 -18.233 -34.686 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.343 -19.737 -39.026 1.00 11.23 H new ATOM 0 HE2 TYR A 26 0.068 -20.493 -35.499 1.00 1.42 H new ATOM 0 HH TYR A 26 1.688 -21.896 -38.195 1.00 2.15 H new ATOM 220 N ASP A 27 0.865 -15.824 -39.043 1.00 73.02 N ATOM 221 CA ASP A 27 -0.265 -16.060 -39.933 1.00 4.15 C ATOM 222 C ASP A 27 -0.321 -17.522 -40.366 1.00 35.32 C ATOM 223 O ASP A 27 0.365 -17.928 -41.304 1.00 41.34 O ATOM 224 CB ASP A 27 -0.172 -15.155 -41.164 1.00 31.34 C ATOM 225 CG ASP A 27 -1.222 -14.062 -41.159 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.291 -13.309 -40.165 1.00 24.34 O ATOM 227 OD2 ASP A 27 -1.975 -13.959 -42.150 1.00 1.34 O ATOM 0 H ASP A 27 1.777 -15.989 -39.468 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.179 -15.826 -39.387 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.819 -14.703 -41.205 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.284 -15.759 -42.065 1.00 31.34 H new ATOM 232 N CYS A 28 -1.141 -18.307 -39.676 1.00 72.43 N ATOM 233 CA CYS A 28 -1.285 -19.725 -39.986 1.00 42.21 C ATOM 234 C CYS A 28 -1.719 -19.922 -41.435 1.00 42.24 C ATOM 235 O CYS A 28 -1.496 -20.981 -42.022 1.00 13.44 O ATOM 236 CB CYS A 28 -2.299 -20.374 -39.044 1.00 63.42 C ATOM 237 SG CYS A 28 -4.008 -19.858 -39.330 1.00 43.22 S ATOM 0 H CYS A 28 -1.717 -17.985 -38.898 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.315 -20.203 -39.848 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.235 -21.457 -39.149 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.027 -20.137 -38.015 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.791 -20.462 -38.486 1.00 43.22 H new ATOM 243 N TYR A 29 -2.341 -18.897 -42.006 1.00 21.53 N ATOM 244 CA TYR A 29 -2.811 -18.958 -43.385 1.00 33.20 C ATOM 245 C TYR A 29 -1.695 -19.412 -44.321 1.00 53.22 C ATOM 246 O TYR A 29 -1.857 -20.366 -45.083 1.00 74.22 O ATOM 247 CB TYR A 29 -3.339 -17.592 -43.828 1.00 74.22 C ATOM 248 CG TYR A 29 -4.763 -17.630 -44.335 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.837 -17.558 -43.458 1.00 41.51 C ATOM 250 CD2 TYR A 29 -5.032 -17.734 -45.695 1.00 34.34 C ATOM 251 CE1 TYR A 29 -7.139 -17.593 -43.919 1.00 70.24 C ATOM 252 CE2 TYR A 29 -6.331 -17.768 -46.164 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.382 -17.697 -45.272 1.00 14.31 C ATOM 254 OH TYR A 29 -8.677 -17.731 -45.735 1.00 20.23 O ATOM 0 H TYR A 29 -2.532 -18.013 -41.535 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.621 -19.686 -43.434 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.279 -16.899 -42.989 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.693 -17.199 -44.613 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.652 -17.473 -42.397 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -4.212 -17.789 -46.396 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.963 -17.539 -43.223 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.523 -17.850 -47.224 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.673 -17.805 -46.712 1.00 20.23 H new ATOM 264 N LEU A 30 -0.562 -18.722 -44.256 1.00 4.24 N ATOM 265 CA LEU A 30 0.585 -19.054 -45.097 1.00 14.30 C ATOM 266 C LEU A 30 1.779 -19.476 -44.248 1.00 30.32 C ATOM 267 O LEU A 30 2.904 -19.555 -44.739 1.00 44.31 O ATOM 268 CB LEU A 30 0.963 -17.857 -45.972 1.00 14.34 C ATOM 269 CG LEU A 30 -0.165 -17.256 -46.811 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.380 -16.196 -47.755 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.888 -18.344 -47.589 1.00 31.10 C ATOM 0 H LEU A 30 -0.412 -17.930 -43.631 1.00 4.24 H new ATOM 0 HA LEU A 30 0.305 -19.891 -45.737 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.366 -17.075 -45.329 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.765 -18.162 -46.644 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.880 -16.782 -46.139 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.437 -15.779 -48.344 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.852 -15.402 -47.177 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.116 -16.646 -48.422 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.688 -17.898 -48.180 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.184 -18.847 -48.252 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.312 -19.068 -46.893 1.00 31.10 H new ATOM 283 N GLN A 31 1.524 -19.748 -42.972 1.00 30.13 N ATOM 284 CA GLN A 31 2.580 -20.164 -42.055 1.00 62.14 C ATOM 285 C GLN A 31 3.765 -19.206 -42.119 1.00 23.35 C ATOM 286 O GLN A 31 4.902 -19.626 -42.338 1.00 45.25 O ATOM 287 CB GLN A 31 3.039 -21.585 -42.383 1.00 64.41 C ATOM 288 CG GLN A 31 2.049 -22.658 -41.954 1.00 15.13 C ATOM 289 CD GLN A 31 1.754 -22.618 -40.468 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.629 -22.312 -39.657 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.514 -22.926 -40.102 1.00 32.40 N ATOM 0 H GLN A 31 0.597 -19.688 -42.550 1.00 30.13 H new ATOM 0 HA GLN A 31 2.176 -20.145 -41.043 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.206 -21.665 -43.457 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.997 -21.770 -41.896 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.119 -22.532 -42.509 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.446 -23.639 -42.216 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.179 -23.174 -40.808 1.00 32.40 H new ATOM 0 HE22 GLN A 31 0.256 -22.915 -39.115 1.00 32.40 H new ATOM 300 N ARG A 32 3.492 -17.920 -41.928 1.00 62.41 N ATOM 301 CA ARG A 32 4.537 -16.904 -41.966 1.00 24.12 C ATOM 302 C ARG A 32 4.402 -15.941 -40.790 1.00 22.40 C ATOM 303 O ARG A 32 3.296 -15.652 -40.335 1.00 34.44 O ATOM 304 CB ARG A 32 4.475 -16.127 -43.283 1.00 34.23 C ATOM 305 CG ARG A 32 3.343 -15.113 -43.339 1.00 2.22 C ATOM 306 CD ARG A 32 2.925 -14.825 -44.773 1.00 13.30 C ATOM 307 NE ARG A 32 3.883 -13.962 -45.459 1.00 43.31 N ATOM 308 CZ ARG A 32 3.600 -13.286 -46.567 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.394 -13.372 -47.112 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.525 -12.522 -47.134 1.00 70.13 N ATOM 0 H ARG A 32 2.557 -17.557 -41.745 1.00 62.41 H new ATOM 0 HA ARG A 32 5.501 -17.408 -41.893 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.422 -15.610 -43.435 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.361 -16.832 -44.106 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.488 -15.489 -42.778 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.658 -14.187 -42.857 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.828 -15.764 -45.318 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.943 -14.352 -44.776 1.00 13.30 H new ATOM 0 HE ARG A 32 4.820 -13.874 -45.066 1.00 43.31 H new ATOM 0 HH11 ARG A 32 1.680 -13.959 -46.680 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.181 -12.851 -47.963 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.454 -12.453 -46.719 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.307 -12.003 -47.985 1.00 70.13 H new ATOM 324 N ALA A 33 5.536 -15.449 -40.301 1.00 72.40 N ATOM 325 CA ALA A 33 5.545 -14.519 -39.179 1.00 21.14 C ATOM 326 C ALA A 33 6.200 -13.198 -39.567 1.00 52.21 C ATOM 327 O ALA A 33 7.171 -13.171 -40.324 1.00 45.10 O ATOM 328 CB ALA A 33 6.262 -15.136 -37.988 1.00 72.44 C ATOM 0 H ALA A 33 6.461 -15.679 -40.665 1.00 72.40 H new ATOM 0 HA ALA A 33 4.511 -14.314 -38.900 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.261 -14.430 -37.157 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.749 -16.050 -37.688 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.290 -15.370 -38.264 1.00 72.44 H new ATOM 334 N THR A 34 5.662 -12.100 -39.044 1.00 23.15 N ATOM 335 CA THR A 34 6.192 -10.775 -39.336 1.00 33.41 C ATOM 336 C THR A 34 6.500 -10.010 -38.054 1.00 5.30 C ATOM 337 O THR A 34 5.595 -9.664 -37.294 1.00 54.04 O ATOM 338 CB THR A 34 5.209 -9.950 -40.188 1.00 43.13 C ATOM 339 OG1 THR A 34 4.043 -10.730 -40.482 1.00 65.22 O ATOM 340 CG2 THR A 34 5.862 -9.498 -41.484 1.00 71.24 C ATOM 0 H THR A 34 4.859 -12.103 -38.415 1.00 23.15 H new ATOM 0 HA THR A 34 7.114 -10.922 -39.899 1.00 33.41 H new ATOM 0 HB THR A 34 4.922 -9.066 -39.618 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.422 -10.199 -41.022 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.148 -8.917 -42.068 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.732 -8.881 -41.257 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.175 -10.371 -42.057 1.00 71.24 H new ATOM 348 N CYS A 35 7.781 -9.750 -37.820 1.00 73.14 N ATOM 349 CA CYS A 35 8.209 -9.026 -36.628 1.00 75.31 C ATOM 350 C CYS A 35 7.442 -7.715 -36.484 1.00 1.03 C ATOM 351 O CYS A 35 7.311 -6.951 -37.441 1.00 30.33 O ATOM 352 CB CYS A 35 9.712 -8.747 -36.686 1.00 1.31 C ATOM 353 SG CYS A 35 10.381 -7.989 -35.187 1.00 73.42 S ATOM 0 H CYS A 35 8.542 -10.029 -38.440 1.00 73.14 H new ATOM 0 HA CYS A 35 7.996 -9.649 -35.759 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.238 -9.684 -36.872 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.917 -8.093 -37.533 1.00 1.31 H new ATOM 0 HG CYS A 35 11.667 -8.176 -35.143 1.00 73.42 H new ATOM 359 N LYS A 36 6.936 -7.461 -35.282 1.00 32.33 N ATOM 360 CA LYS A 36 6.181 -6.243 -35.011 1.00 1.23 C ATOM 361 C LYS A 36 7.082 -5.166 -34.417 1.00 72.43 C ATOM 362 O LYS A 36 6.631 -4.326 -33.638 1.00 75.23 O ATOM 363 CB LYS A 36 5.022 -6.539 -34.055 1.00 33.23 C ATOM 364 CG LYS A 36 3.931 -7.396 -34.670 1.00 74.31 C ATOM 365 CD LYS A 36 3.193 -6.655 -35.772 1.00 42.52 C ATOM 366 CE LYS A 36 3.719 -7.034 -37.148 1.00 43.52 C ATOM 367 NZ LYS A 36 3.972 -5.836 -37.994 1.00 24.20 N ATOM 0 H LYS A 36 7.035 -8.083 -34.479 1.00 32.33 H new ATOM 0 HA LYS A 36 5.780 -5.876 -35.956 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.412 -7.042 -33.170 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.588 -5.597 -33.721 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.369 -8.309 -35.074 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.224 -7.697 -33.897 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.128 -6.881 -35.714 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.300 -5.580 -35.624 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.642 -7.604 -37.040 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.000 -7.684 -37.645 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 4.639 -6.082 -38.753 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 3.077 -5.510 -38.411 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 4.377 -5.077 -37.409 1.00 24.20 H new ATOM 381 N ARG A 37 8.356 -5.194 -34.791 1.00 23.51 N ATOM 382 CA ARG A 37 9.321 -4.219 -34.296 1.00 24.52 C ATOM 383 C ARG A 37 9.749 -3.265 -35.406 1.00 41.40 C ATOM 384 O ARG A 37 10.116 -3.694 -36.499 1.00 10.41 O ATOM 385 CB ARG A 37 10.546 -4.930 -33.719 1.00 54.40 C ATOM 386 CG ARG A 37 11.431 -4.029 -32.873 1.00 3.43 C ATOM 387 CD ARG A 37 12.139 -4.812 -31.778 1.00 15.42 C ATOM 388 NE ARG A 37 12.574 -3.950 -30.683 1.00 74.32 N ATOM 389 CZ ARG A 37 13.643 -3.162 -30.746 1.00 41.30 C ATOM 390 NH1 ARG A 37 14.380 -3.128 -31.848 1.00 71.50 N ATOM 391 NH2 ARG A 37 13.974 -2.406 -29.708 1.00 51.00 N ATOM 0 H ARG A 37 8.745 -5.882 -35.436 1.00 23.51 H new ATOM 0 HA ARG A 37 8.841 -3.639 -33.508 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.214 -5.773 -33.112 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.137 -5.340 -34.538 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.170 -3.542 -33.509 1.00 3.43 H new ATOM 0 HG3 ARG A 37 10.827 -3.240 -32.425 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.469 -5.580 -31.391 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.003 -5.326 -32.200 1.00 15.42 H new ATOM 0 HE ARG A 37 12.027 -3.952 -29.822 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.127 -3.707 -32.649 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.200 -2.523 -31.895 1.00 71.50 H new ATOM 0 HH21 ARG A 37 13.408 -2.429 -28.860 1.00 51.00 H new ATOM 0 HH22 ARG A 37 14.794 -1.802 -29.758 1.00 51.00 H new ATOM 405 N GLU A 38 9.699 -1.968 -35.118 1.00 11.22 N ATOM 406 CA GLU A 38 10.080 -0.953 -36.092 1.00 72.42 C ATOM 407 C GLU A 38 11.520 -1.157 -36.556 1.00 51.14 C ATOM 408 O GLU A 38 11.913 -0.688 -37.622 1.00 12.24 O ATOM 409 CB GLU A 38 9.918 0.446 -35.495 1.00 2.35 C ATOM 410 CG GLU A 38 9.415 1.478 -36.490 1.00 42.51 C ATOM 411 CD GLU A 38 9.282 2.861 -35.881 1.00 73.45 C ATOM 412 OE1 GLU A 38 10.312 3.557 -35.761 1.00 1.51 O ATOM 413 OE2 GLU A 38 8.150 3.246 -35.523 1.00 11.11 O ATOM 0 H GLU A 38 9.398 -1.596 -34.217 1.00 11.22 H new ATOM 0 HA GLU A 38 9.421 -1.050 -36.955 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.225 0.395 -34.655 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.878 0.775 -35.097 1.00 2.35 H new ATOM 0 HG2 GLU A 38 10.099 1.523 -37.338 1.00 42.51 H new ATOM 0 HG3 GLU A 38 8.447 1.161 -36.878 1.00 42.51 H new ATOM 420 N GLY A 39 12.302 -1.862 -35.743 1.00 41.14 N ATOM 421 CA GLY A 39 13.690 -2.115 -36.085 1.00 53.24 C ATOM 422 C GLY A 39 13.844 -3.260 -37.066 1.00 45.11 C ATOM 423 O GLY A 39 14.887 -3.401 -37.707 1.00 31.14 O ATOM 0 H GLY A 39 11.999 -2.262 -34.855 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.126 -1.212 -36.513 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.250 -2.340 -35.177 1.00 53.24 H new ATOM 427 N CYS A 40 12.807 -4.081 -37.183 1.00 64.25 N ATOM 428 CA CYS A 40 12.833 -5.222 -38.092 1.00 15.44 C ATOM 429 C CYS A 40 11.704 -5.131 -39.113 1.00 64.11 C ATOM 430 O CYS A 40 11.923 -4.750 -40.263 1.00 5.04 O ATOM 431 CB CYS A 40 12.721 -6.529 -37.305 1.00 52.50 C ATOM 432 SG CYS A 40 14.273 -7.446 -37.171 1.00 3.34 S ATOM 0 H CYS A 40 11.937 -3.978 -36.660 1.00 64.25 H new ATOM 0 HA CYS A 40 13.783 -5.207 -38.627 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.355 -6.307 -36.303 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.976 -7.165 -37.782 1.00 52.50 H new ATOM 0 HG CYS A 40 14.131 -8.621 -37.709 1.00 3.34 H new ATOM 438 N GLY A 41 10.496 -5.482 -38.685 1.00 63.34 N ATOM 439 CA GLY A 41 9.351 -5.434 -39.575 1.00 1.13 C ATOM 440 C GLY A 41 9.611 -6.134 -40.894 1.00 72.40 C ATOM 441 O GLY A 41 9.619 -5.501 -41.950 1.00 30.33 O ATOM 0 H GLY A 41 10.289 -5.799 -37.738 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.494 -5.896 -39.085 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.086 -4.394 -39.765 1.00 1.13 H new ATOM 445 N PHE A 42 9.828 -7.444 -40.835 1.00 73.22 N ATOM 446 CA PHE A 42 10.093 -8.230 -42.034 1.00 70.21 C ATOM 447 C PHE A 42 9.274 -9.517 -42.032 1.00 50.02 C ATOM 448 O PHE A 42 9.044 -10.119 -40.983 1.00 63.35 O ATOM 449 CB PHE A 42 11.584 -8.561 -42.132 1.00 1.45 C ATOM 450 CG PHE A 42 12.063 -9.494 -41.056 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.075 -9.094 -39.729 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.502 -10.770 -41.372 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.516 -9.950 -38.738 1.00 1.23 C ATOM 454 CE2 PHE A 42 12.944 -11.631 -40.385 1.00 70.54 C ATOM 455 CZ PHE A 42 12.951 -11.220 -39.066 1.00 63.12 C ATOM 0 H PHE A 42 9.825 -7.983 -39.969 1.00 73.22 H new ATOM 0 HA PHE A 42 9.802 -7.636 -42.900 1.00 70.21 H new ATOM 0 HB2 PHE A 42 11.786 -9.008 -43.106 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.158 -7.636 -42.081 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.736 -8.103 -39.467 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.499 -11.096 -42.402 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.521 -9.627 -37.708 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.283 -12.623 -40.644 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.296 -11.890 -38.292 1.00 63.12 H new ATOM 465 N ASP A 43 8.835 -9.933 -43.215 1.00 10.15 N ATOM 466 CA ASP A 43 8.041 -11.149 -43.352 1.00 22.42 C ATOM 467 C ASP A 43 8.939 -12.361 -43.586 1.00 12.33 C ATOM 468 O ASP A 43 9.924 -12.283 -44.321 1.00 53.25 O ATOM 469 CB ASP A 43 7.045 -11.007 -44.504 1.00 53.24 C ATOM 470 CG ASP A 43 6.524 -9.589 -44.646 1.00 30.14 C ATOM 471 OD1 ASP A 43 7.297 -8.717 -45.093 1.00 33.01 O ATOM 472 OD2 ASP A 43 5.345 -9.354 -44.310 1.00 54.03 O ATOM 0 H ASP A 43 9.015 -9.446 -44.093 1.00 10.15 H new ATOM 0 HA ASP A 43 7.491 -11.300 -42.423 1.00 22.42 H new ATOM 0 HB2 ASP A 43 7.524 -11.310 -45.435 1.00 53.24 H new ATOM 0 HB3 ASP A 43 6.207 -11.685 -44.342 1.00 53.24 H new ATOM 477 N TYR A 44 8.592 -13.478 -42.957 1.00 2.32 N ATOM 478 CA TYR A 44 9.368 -14.705 -43.094 1.00 44.10 C ATOM 479 C TYR A 44 8.520 -15.926 -42.755 1.00 75.24 C ATOM 480 O TYR A 44 7.397 -15.800 -42.265 1.00 34.10 O ATOM 481 CB TYR A 44 10.600 -14.657 -42.189 1.00 33.51 C ATOM 482 CG TYR A 44 10.280 -14.324 -40.749 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.062 -13.011 -40.351 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.197 -15.322 -39.786 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.770 -12.701 -39.037 1.00 41.44 C ATOM 486 CE2 TYR A 44 9.905 -15.022 -38.469 1.00 42.45 C ATOM 487 CZ TYR A 44 9.693 -13.711 -38.099 1.00 43.31 C ATOM 488 OH TYR A 44 9.401 -13.406 -36.789 1.00 24.35 O ATOM 0 H TYR A 44 7.778 -13.559 -42.347 1.00 2.32 H new ATOM 0 HA TYR A 44 9.691 -14.787 -44.132 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.106 -15.622 -42.226 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.298 -13.916 -42.578 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.122 -12.218 -41.082 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.364 -16.350 -40.072 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.603 -11.675 -38.745 1.00 41.44 H new ATOM 0 HE2 TYR A 44 9.843 -15.810 -37.733 1.00 42.45 H new ATOM 0 HH TYR A 44 9.383 -14.229 -36.258 1.00 24.35 H new ATOM 498 N CYS A 45 9.065 -17.109 -43.019 1.00 24.21 N ATOM 499 CA CYS A 45 8.360 -18.355 -42.742 1.00 33.24 C ATOM 500 C CYS A 45 8.528 -18.763 -41.282 1.00 42.22 C ATOM 501 O CYS A 45 9.647 -18.928 -40.797 1.00 42.24 O ATOM 502 CB CYS A 45 8.871 -19.469 -43.658 1.00 65.31 C ATOM 503 SG CYS A 45 7.566 -20.499 -44.367 1.00 72.22 S ATOM 0 H CYS A 45 9.993 -17.231 -43.425 1.00 24.21 H new ATOM 0 HA CYS A 45 7.299 -18.194 -42.935 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.447 -19.023 -44.468 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.554 -20.104 -43.094 1.00 65.31 H new ATOM 0 HG CYS A 45 6.453 -20.288 -43.730 1.00 72.22 H new ATOM 509 N THR A 46 7.408 -18.922 -40.585 1.00 45.13 N ATOM 510 CA THR A 46 7.430 -19.307 -39.180 1.00 53.23 C ATOM 511 C THR A 46 7.734 -20.793 -39.022 1.00 75.43 C ATOM 512 O THR A 46 7.924 -21.284 -37.909 1.00 12.30 O ATOM 513 CB THR A 46 6.090 -18.994 -38.489 1.00 33.02 C ATOM 514 OG1 THR A 46 6.103 -19.489 -37.146 1.00 50.32 O ATOM 515 CG2 THR A 46 4.929 -19.613 -39.253 1.00 60.34 C ATOM 0 H THR A 46 6.473 -18.790 -40.971 1.00 45.13 H new ATOM 0 HA THR A 46 8.219 -18.724 -38.706 1.00 53.23 H new ATOM 0 HB THR A 46 5.958 -17.912 -38.475 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.724 -20.244 -37.082 1.00 50.32 H new ATOM 0 HG21 THR A 46 3.993 -19.378 -38.746 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.904 -19.210 -40.266 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.057 -20.695 -39.296 1.00 60.34 H new ATOM 523 N LYS A 47 7.778 -21.505 -40.142 1.00 73.01 N ATOM 524 CA LYS A 47 8.061 -22.936 -40.130 1.00 3.20 C ATOM 525 C LYS A 47 9.529 -23.198 -39.811 1.00 40.13 C ATOM 526 O LYS A 47 9.852 -23.843 -38.813 1.00 32.23 O ATOM 527 CB LYS A 47 7.703 -23.560 -41.481 1.00 12.33 C ATOM 528 CG LYS A 47 6.264 -23.314 -41.901 1.00 54.30 C ATOM 529 CD LYS A 47 5.286 -24.034 -40.988 1.00 42.31 C ATOM 530 CE LYS A 47 5.159 -25.504 -41.353 1.00 5.03 C ATOM 531 NZ LYS A 47 5.706 -26.390 -40.288 1.00 41.35 N ATOM 0 H LYS A 47 7.621 -21.115 -41.071 1.00 73.01 H new ATOM 0 HA LYS A 47 7.451 -23.394 -39.352 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.369 -23.160 -42.245 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.881 -24.634 -41.434 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.057 -22.244 -41.885 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.121 -23.651 -42.928 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.618 -23.943 -39.954 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.308 -23.557 -41.052 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.110 -25.746 -41.524 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.686 -25.693 -42.288 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 5.601 -27.384 -40.575 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 6.713 -26.177 -40.142 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 5.186 -26.229 -39.402 1.00 41.35 H new ATOM 545 N CYS A 48 10.414 -22.690 -40.662 1.00 22.31 N ATOM 546 CA CYS A 48 11.849 -22.870 -40.470 1.00 44.21 C ATOM 547 C CYS A 48 12.496 -21.580 -39.973 1.00 62.21 C ATOM 548 O CYS A 48 13.705 -21.528 -39.741 1.00 41.41 O ATOM 549 CB CYS A 48 12.508 -23.314 -41.776 1.00 21.14 C ATOM 550 SG CYS A 48 12.241 -22.183 -43.161 1.00 44.03 S ATOM 0 H CYS A 48 10.163 -22.151 -41.491 1.00 22.31 H new ATOM 0 HA CYS A 48 11.996 -23.644 -39.717 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.580 -23.422 -41.611 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.126 -24.299 -42.046 1.00 21.14 H new ATOM 0 HG CYS A 48 12.839 -22.644 -44.219 1.00 44.03 H new ATOM 556 N LEU A 49 11.684 -20.542 -39.812 1.00 50.22 N ATOM 557 CA LEU A 49 12.176 -19.251 -39.345 1.00 13.21 C ATOM 558 C LEU A 49 13.245 -18.702 -40.284 1.00 25.14 C ATOM 559 O LEU A 49 14.289 -18.222 -39.841 1.00 12.53 O ATOM 560 CB LEU A 49 12.743 -19.381 -37.930 1.00 40.10 C ATOM 561 CG LEU A 49 11.773 -19.886 -36.861 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.484 -20.043 -35.526 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.588 -18.941 -36.729 1.00 44.23 C ATOM 0 H LEU A 49 10.681 -20.569 -39.998 1.00 50.22 H new ATOM 0 HA LEU A 49 11.338 -18.554 -39.332 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.598 -20.056 -37.964 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.118 -18.406 -37.620 1.00 40.10 H new ATOM 0 HG LEU A 49 11.401 -20.864 -37.167 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.778 -20.403 -34.778 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.299 -20.759 -35.630 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.885 -19.079 -35.212 1.00 14.02 H new ATOM 0 HD21 LEU A 49 9.908 -19.315 -35.964 1.00 44.23 H new ATOM 0 HD22 LEU A 49 10.943 -17.950 -36.446 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.064 -18.880 -37.683 1.00 44.23 H new ATOM 575 N CYS A 50 12.977 -18.774 -41.583 1.00 33.02 N ATOM 576 CA CYS A 50 13.915 -18.283 -42.587 1.00 23.04 C ATOM 577 C CYS A 50 13.215 -17.365 -43.583 1.00 52.34 C ATOM 578 O CYS A 50 11.992 -17.230 -43.564 1.00 11.33 O ATOM 579 CB CYS A 50 14.564 -19.456 -43.325 1.00 4.21 C ATOM 580 SG CYS A 50 15.373 -20.653 -42.238 1.00 43.42 S ATOM 0 H CYS A 50 12.118 -19.168 -41.966 1.00 33.02 H new ATOM 0 HA CYS A 50 14.689 -17.711 -42.076 1.00 23.04 H new ATOM 0 HB2 CYS A 50 13.802 -19.970 -43.910 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.299 -19.067 -44.030 1.00 4.21 H new ATOM 0 HG CYS A 50 14.623 -20.871 -41.199 1.00 43.42 H new ATOM 586 N ASN A 51 13.999 -16.736 -44.453 1.00 4.31 N ATOM 587 CA ASN A 51 13.454 -15.828 -45.456 1.00 50.42 C ATOM 588 C ASN A 51 12.334 -16.499 -46.245 1.00 63.31 C ATOM 589 O ASN A 51 12.503 -17.601 -46.768 1.00 45.33 O ATOM 590 CB ASN A 51 14.558 -15.365 -46.408 1.00 31.11 C ATOM 591 CG ASN A 51 15.786 -14.867 -45.671 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.833 -13.721 -45.223 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.788 -15.728 -45.541 1.00 73.32 N ATOM 0 H ASN A 51 15.013 -16.838 -44.484 1.00 4.31 H new ATOM 0 HA ASN A 51 13.042 -14.961 -44.940 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.840 -16.190 -47.062 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.173 -14.570 -47.046 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.640 -15.449 -45.054 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.706 -16.668 -45.928 1.00 73.32 H new ATOM 600 N TYR A 52 11.191 -15.827 -46.328 1.00 10.21 N ATOM 601 CA TYR A 52 10.043 -16.358 -47.053 1.00 3.30 C ATOM 602 C TYR A 52 10.406 -16.660 -48.504 1.00 11.34 C ATOM 603 O TYR A 52 11.484 -16.295 -48.975 1.00 43.52 O ATOM 604 CB TYR A 52 8.878 -15.367 -47.001 1.00 62.00 C ATOM 605 CG TYR A 52 7.523 -16.018 -47.163 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.957 -16.756 -46.131 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.807 -15.891 -48.348 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.719 -17.352 -46.275 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.568 -16.483 -48.500 1.00 43.41 C ATOM 610 CZ TYR A 52 5.029 -17.213 -47.461 1.00 10.14 C ATOM 611 OH TYR A 52 3.795 -17.803 -47.608 1.00 44.14 O ATOM 0 H TYR A 52 11.035 -14.913 -45.902 1.00 10.21 H new ATOM 0 HA TYR A 52 9.741 -17.289 -46.573 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.905 -14.836 -46.049 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.010 -14.622 -47.786 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.494 -16.866 -45.200 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.226 -15.320 -49.163 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.294 -17.924 -45.463 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.025 -16.375 -49.427 1.00 43.41 H new ATOM 0 HH TYR A 52 3.443 -17.608 -48.502 1.00 44.14 H new ATOM 621 N HIS A 53 9.497 -17.329 -49.206 1.00 4.35 N ATOM 622 CA HIS A 53 9.720 -17.679 -50.605 1.00 64.30 C ATOM 623 C HIS A 53 9.293 -16.539 -51.526 1.00 15.24 C ATOM 624 O HIS A 53 9.279 -16.686 -52.748 1.00 43.01 O ATOM 625 CB HIS A 53 8.953 -18.952 -50.962 1.00 71.52 C ATOM 626 CG HIS A 53 9.095 -20.042 -49.945 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.686 -20.111 -48.657 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 9.726 -21.240 -50.208 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 9.071 -21.336 -48.170 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 9.696 -21.998 -49.127 1.00 3.24 N flip ATOM 0 H HIS A 53 8.601 -17.639 -48.830 1.00 4.35 H new ATOM 0 HA HIS A 53 10.787 -17.855 -50.744 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.897 -18.709 -51.077 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.303 -19.319 -51.927 1.00 71.52 H new ATOM 0 HD2 HIS A 53 10.175 -21.515 -51.151 1.00 32.41 H new ATOM 0 HE1 HIS A 53 8.892 -21.699 -47.169 1.00 25.11 H new ATOM 0 HE2 HIS A 53 10.089 -22.936 -49.045 1.00 3.24 H new ATOM 638 N THR A 54 8.945 -15.403 -50.930 1.00 13.33 N ATOM 639 CA THR A 54 8.517 -14.239 -51.695 1.00 44.32 C ATOM 640 C THR A 54 9.685 -13.297 -51.964 1.00 72.52 C ATOM 641 O THR A 54 9.746 -12.649 -53.010 1.00 50.04 O ATOM 642 CB THR A 54 7.405 -13.464 -50.964 1.00 14.14 C ATOM 643 OG1 THR A 54 6.928 -12.396 -51.789 1.00 5.42 O ATOM 644 CG2 THR A 54 7.915 -12.903 -49.645 1.00 10.02 C ATOM 0 H THR A 54 8.951 -15.265 -49.919 1.00 13.33 H new ATOM 0 HA THR A 54 8.128 -14.610 -52.643 1.00 44.32 H new ATOM 0 HB THR A 54 6.588 -14.154 -50.756 1.00 14.14 H new ATOM 0 HG1 THR A 54 6.220 -11.909 -51.317 1.00 5.42 H new ATOM 0 HG21 THR A 54 7.113 -12.360 -49.146 1.00 10.02 H new ATOM 0 HG22 THR A 54 8.251 -13.721 -49.007 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.748 -12.226 -49.835 1.00 10.02 H new ATOM 652 N THR A 55 10.613 -13.226 -51.014 1.00 70.34 N ATOM 653 CA THR A 55 11.780 -12.363 -51.149 1.00 74.04 C ATOM 654 C THR A 55 12.833 -12.999 -52.048 1.00 72.22 C ATOM 655 O THR A 55 13.479 -12.317 -52.845 1.00 51.52 O ATOM 656 CB THR A 55 12.410 -12.053 -49.778 1.00 42.12 C ATOM 657 OG1 THR A 55 13.550 -11.203 -49.945 1.00 45.20 O ATOM 658 CG2 THR A 55 12.824 -13.334 -49.070 1.00 33.30 C ATOM 0 H THR A 55 10.579 -13.756 -50.143 1.00 70.34 H new ATOM 0 HA THR A 55 11.435 -11.433 -51.601 1.00 74.04 H new ATOM 0 HB THR A 55 11.665 -11.545 -49.166 1.00 42.12 H new ATOM 0 HG1 THR A 55 13.944 -11.009 -49.069 1.00 45.20 H new ATOM 0 HG21 THR A 55 13.266 -13.089 -48.104 1.00 33.30 H new ATOM 0 HG22 THR A 55 11.948 -13.965 -48.919 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.554 -13.867 -49.679 1.00 33.30 H new ATOM 666 N LYS A 56 13.003 -14.311 -51.915 1.00 0.34 N ATOM 667 CA LYS A 56 13.978 -15.041 -52.717 1.00 21.35 C ATOM 668 C LYS A 56 14.012 -16.514 -52.324 1.00 34.14 C ATOM 669 O LYS A 56 13.148 -16.990 -51.586 1.00 30.41 O ATOM 670 CB LYS A 56 15.369 -14.426 -52.551 1.00 23.00 C ATOM 671 CG LYS A 56 16.063 -14.125 -53.868 1.00 4.20 C ATOM 672 CD LYS A 56 17.140 -13.065 -53.702 1.00 4.51 C ATOM 673 CE LYS A 56 16.602 -11.673 -53.996 1.00 33.14 C ATOM 674 NZ LYS A 56 17.698 -10.697 -54.245 1.00 51.13 N ATOM 0 H LYS A 56 12.478 -14.890 -51.259 1.00 0.34 H new ATOM 0 HA LYS A 56 13.678 -14.969 -53.762 1.00 21.35 H new ATOM 0 HB2 LYS A 56 15.283 -13.504 -51.976 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.991 -15.107 -51.970 1.00 23.00 H new ATOM 0 HG2 LYS A 56 16.508 -15.038 -54.263 1.00 4.20 H new ATOM 0 HG3 LYS A 56 15.328 -13.787 -54.599 1.00 4.20 H new ATOM 0 HD2 LYS A 56 17.531 -13.098 -52.685 1.00 4.51 H new ATOM 0 HD3 LYS A 56 17.973 -13.283 -54.371 1.00 4.51 H new ATOM 0 HE2 LYS A 56 15.947 -11.713 -54.866 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.996 -11.333 -53.156 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 17.291 -9.760 -54.441 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 18.309 -10.640 -53.405 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 18.261 -11.008 -55.062 1.00 51.13 H new ATOM 688 N ASP A 57 15.015 -17.231 -52.820 1.00 34.30 N ATOM 689 CA ASP A 57 15.162 -18.650 -52.518 1.00 4.32 C ATOM 690 C ASP A 57 15.092 -18.896 -51.013 1.00 71.11 C ATOM 691 O ASP A 57 15.989 -18.502 -50.268 1.00 21.13 O ATOM 692 CB ASP A 57 16.487 -19.176 -53.071 1.00 1.12 C ATOM 693 CG ASP A 57 16.448 -19.379 -54.573 1.00 14.23 C ATOM 694 OD1 ASP A 57 15.367 -19.717 -55.098 1.00 44.13 O ATOM 695 OD2 ASP A 57 17.498 -19.198 -55.223 1.00 70.23 O ATOM 0 H ASP A 57 15.738 -16.853 -53.433 1.00 34.30 H new ATOM 0 HA ASP A 57 14.340 -19.184 -52.994 1.00 4.32 H new ATOM 0 HB2 ASP A 57 17.285 -18.476 -52.823 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.730 -20.121 -52.586 1.00 1.12 H new ATOM 700 N CYS A 58 14.020 -19.547 -50.575 1.00 21.21 N ATOM 701 CA CYS A 58 13.831 -19.844 -49.160 1.00 3.22 C ATOM 702 C CYS A 58 15.093 -20.455 -48.560 1.00 54.11 C ATOM 703 O CYS A 58 15.740 -21.302 -49.177 1.00 75.20 O ATOM 704 CB CYS A 58 12.649 -20.795 -48.970 1.00 64.10 C ATOM 705 SG CYS A 58 12.502 -21.465 -47.297 1.00 23.34 S ATOM 0 H CYS A 58 13.269 -19.879 -51.180 1.00 21.21 H new ATOM 0 HA CYS A 58 13.621 -18.908 -48.643 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.728 -20.268 -49.221 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.745 -21.622 -49.674 1.00 64.10 H new ATOM 0 HG CYS A 58 11.775 -22.542 -47.323 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.432 -8.480 -34.219 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.989 -22.349 -45.460 1.00 51.10 ZN