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 53:sc= -0.172 USER MOD Set 1.2: A 22 SER OG : rot -135:sc= 1.1 USER MOD Set 1.3: A 35 CYS SG : rot 127:sc= 0.526 USER MOD Single : A 13 SER OG : rot 32:sc= 0.0291 USER MOD Single : A 15 LYS NZ :NH3+ 142:sc= -0.468 (180deg=-1.95!) USER MOD Single : A 20 CYS SG : rot 150:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.012 K(o=-0.012,f=-0.98) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0626 (180deg=-0.353) USER MOD Single : A 26 TYR OH : rot 180:sc= -0.111 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0136 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.94) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -141:sc= -0.497 (180deg=-2.15!) USER MOD Single : A 40 CYS SG : rot -122:sc= 0.158 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.185 USER MOD Single : A 45 CYS SG : rot -22:sc= -0.106 USER MOD Single : A 46 THR OG1 : rot 171:sc= -0.34 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.2) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.753 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -1.09 F(o=-1.7,f=-1.1) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0314 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 Single : A 58 CYS SG : rot 52:sc= 0.432 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.476 -15.592 -29.443 1.00 54.55 N ATOM 2 CA SER A 13 -0.439 -15.951 -30.855 1.00 62.22 C ATOM 3 C SER A 13 0.794 -15.364 -31.534 1.00 1.40 C ATOM 4 O SER A 13 1.112 -15.705 -32.673 1.00 3.22 O ATOM 5 CB SER A 13 -1.706 -15.463 -31.561 1.00 43.24 C ATOM 6 OG SER A 13 -2.857 -16.110 -31.048 1.00 61.21 O ATOM 0 HA SER A 13 -0.388 -17.037 -30.926 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.804 -14.385 -31.434 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.625 -15.652 -32.631 1.00 43.24 H new ATOM 0 HG SER A 13 -2.723 -16.311 -30.098 1.00 61.21 H new ATOM 12 N LEU A 14 1.484 -14.477 -30.824 1.00 72.42 N ATOM 13 CA LEU A 14 2.684 -13.840 -31.357 1.00 21.44 C ATOM 14 C LEU A 14 3.908 -14.728 -31.155 1.00 53.30 C ATOM 15 O LEU A 14 4.117 -15.279 -30.074 1.00 32.42 O ATOM 16 CB LEU A 14 2.907 -12.485 -30.683 1.00 41.33 C ATOM 17 CG LEU A 14 1.906 -11.386 -31.040 1.00 61.12 C ATOM 18 CD1 LEU A 14 1.779 -11.248 -32.549 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.550 -11.676 -30.413 1.00 11.13 C ATOM 0 H LEU A 14 1.234 -14.183 -29.880 1.00 72.42 H new ATOM 0 HA LEU A 14 2.541 -13.689 -32.427 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.886 -12.631 -29.603 1.00 41.33 H new ATOM 0 HB3 LEU A 14 3.907 -12.135 -30.938 1.00 41.33 H new ATOM 0 HG LEU A 14 2.275 -10.442 -30.640 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.062 -10.461 -32.783 1.00 51.12 H new ATOM 0 HD12 LEU A 14 2.750 -10.993 -32.974 1.00 51.12 H new ATOM 0 HD13 LEU A 14 1.434 -12.191 -32.973 1.00 51.12 H new ATOM 0 HD21 LEU A 14 -0.150 -10.884 -30.678 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.175 -12.630 -30.783 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.653 -11.722 -29.329 1.00 11.13 H new ATOM 31 N LYS A 15 4.715 -14.861 -32.202 1.00 1.33 N ATOM 32 CA LYS A 15 5.921 -15.679 -32.141 1.00 64.40 C ATOM 33 C LYS A 15 7.085 -14.888 -31.552 1.00 61.14 C ATOM 34 O LYS A 15 6.925 -13.735 -31.153 1.00 41.43 O ATOM 35 CB LYS A 15 6.289 -16.187 -33.536 1.00 20.11 C ATOM 36 CG LYS A 15 5.095 -16.665 -34.344 1.00 42.40 C ATOM 37 CD LYS A 15 4.369 -17.804 -33.645 1.00 32.14 C ATOM 38 CE LYS A 15 4.959 -19.154 -34.021 1.00 34.20 C ATOM 39 NZ LYS A 15 6.274 -19.389 -33.361 1.00 24.40 N ATOM 0 H LYS A 15 4.556 -14.412 -33.104 1.00 1.33 H new ATOM 0 HA LYS A 15 5.719 -16.532 -31.493 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.791 -15.389 -34.083 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.002 -17.005 -33.439 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.406 -15.836 -34.502 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.429 -16.994 -35.328 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.429 -17.667 -32.565 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.312 -17.781 -33.911 1.00 32.14 H new ATOM 0 HE2 LYS A 15 4.264 -19.945 -33.738 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.081 -19.208 -35.103 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 6.348 -20.388 -33.081 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 7.041 -19.157 -34.024 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 6.352 -18.786 -32.517 1.00 24.40 H new ATOM 53 N ALA A 16 8.256 -15.516 -31.503 1.00 11.23 N ATOM 54 CA ALA A 16 9.446 -14.869 -30.967 1.00 35.12 C ATOM 55 C ALA A 16 10.535 -14.757 -32.029 1.00 51.43 C ATOM 56 O ALA A 16 11.097 -15.762 -32.465 1.00 20.24 O ATOM 57 CB ALA A 16 9.964 -15.635 -29.758 1.00 5.14 C ATOM 0 H ALA A 16 8.405 -16.471 -31.828 1.00 11.23 H new ATOM 0 HA ALA A 16 9.172 -13.861 -30.656 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.853 -15.140 -29.368 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.195 -15.660 -28.986 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.215 -16.654 -30.053 1.00 5.14 H new ATOM 63 N CYS A 17 10.827 -13.528 -32.442 1.00 62.20 N ATOM 64 CA CYS A 17 11.848 -13.284 -33.455 1.00 74.52 C ATOM 65 C CYS A 17 13.128 -14.046 -33.130 1.00 62.20 C ATOM 66 O CYS A 17 13.436 -14.294 -31.964 1.00 40.35 O ATOM 67 CB CYS A 17 12.143 -11.787 -33.561 1.00 41.25 C ATOM 68 SG CYS A 17 12.958 -11.303 -35.100 1.00 12.21 S ATOM 0 H CYS A 17 10.371 -12.686 -32.091 1.00 62.20 H new ATOM 0 HA CYS A 17 11.468 -13.640 -34.413 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.207 -11.236 -33.469 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.771 -11.491 -32.721 1.00 41.25 H new ATOM 0 HG CYS A 17 12.276 -11.752 -36.112 1.00 12.21 H new ATOM 74 N ILE A 18 13.871 -14.415 -34.169 1.00 63.34 N ATOM 75 CA ILE A 18 15.118 -15.148 -33.994 1.00 40.43 C ATOM 76 C ILE A 18 16.271 -14.205 -33.671 1.00 70.44 C ATOM 77 O ILE A 18 17.424 -14.625 -33.579 1.00 15.35 O ATOM 78 CB ILE A 18 15.473 -15.962 -35.252 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.723 -15.028 -36.438 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.362 -16.951 -35.574 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.136 -15.750 -37.700 1.00 72.43 C ATOM 0 H ILE A 18 13.630 -14.218 -35.140 1.00 63.34 H new ATOM 0 HA ILE A 18 14.967 -15.831 -33.158 1.00 40.43 H new ATOM 0 HB ILE A 18 16.387 -16.523 -35.057 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.817 -14.456 -36.637 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.499 -14.312 -36.168 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.628 -17.519 -36.466 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.229 -17.634 -34.735 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.433 -16.409 -35.752 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.296 -15.025 -38.498 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.059 -16.300 -37.519 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.351 -16.446 -37.994 1.00 72.43 H new ATOM 93 N ARG A 19 15.950 -12.926 -33.497 1.00 35.11 N ATOM 94 CA ARG A 19 16.960 -11.922 -33.183 1.00 51.21 C ATOM 95 C ARG A 19 16.972 -11.611 -31.689 1.00 31.31 C ATOM 96 O ARG A 19 18.002 -11.733 -31.028 1.00 23.30 O ATOM 97 CB ARG A 19 16.700 -10.641 -33.980 1.00 13.22 C ATOM 98 CG ARG A 19 16.679 -10.853 -35.484 1.00 53.33 C ATOM 99 CD ARG A 19 17.229 -9.644 -36.225 1.00 14.43 C ATOM 100 NE ARG A 19 18.670 -9.745 -36.441 1.00 15.31 N ATOM 101 CZ ARG A 19 19.378 -8.838 -37.107 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.781 -7.771 -37.618 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.686 -8.999 -37.262 1.00 0.44 N ATOM 0 H ARG A 19 15.000 -12.562 -33.568 1.00 35.11 H new ATOM 0 HA ARG A 19 17.935 -12.324 -33.460 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.746 -10.217 -33.668 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.470 -9.909 -33.736 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.268 -11.735 -35.736 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.658 -11.048 -35.811 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.724 -9.547 -37.186 1.00 14.43 H new ATOM 0 HD3 ARG A 19 17.010 -8.740 -35.657 1.00 14.43 H new ATOM 0 HE ARG A 19 19.159 -10.555 -36.060 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.776 -7.644 -37.501 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.327 -7.077 -38.128 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.149 -9.819 -36.870 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.229 -8.303 -37.773 1.00 0.44 H new ATOM 117 N CYS A 20 15.819 -11.209 -31.166 1.00 40.24 N ATOM 118 CA CYS A 20 15.696 -10.879 -29.750 1.00 64.12 C ATOM 119 C CYS A 20 14.397 -11.432 -29.174 1.00 61.01 C ATOM 120 O CYS A 20 13.874 -10.913 -28.188 1.00 15.34 O ATOM 121 CB CYS A 20 15.753 -9.365 -29.551 1.00 44.34 C ATOM 122 SG CYS A 20 14.679 -8.433 -30.667 1.00 71.43 S ATOM 0 H CYS A 20 14.957 -11.104 -31.700 1.00 40.24 H new ATOM 0 HA CYS A 20 16.531 -11.339 -29.221 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.478 -9.134 -28.522 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.781 -9.030 -29.689 1.00 44.34 H new ATOM 0 HG CYS A 20 14.289 -7.340 -30.082 1.00 71.43 H new ATOM 128 N ASN A 21 13.879 -12.486 -29.796 1.00 52.45 N ATOM 129 CA ASN A 21 12.639 -13.108 -29.347 1.00 43.11 C ATOM 130 C ASN A 21 11.511 -12.083 -29.280 1.00 25.21 C ATOM 131 O ASN A 21 10.627 -12.173 -28.427 1.00 11.14 O ATOM 132 CB ASN A 21 12.837 -13.756 -27.975 1.00 25.00 C ATOM 133 CG ASN A 21 14.009 -14.718 -27.955 1.00 63.52 C ATOM 134 OD1 ASN A 21 15.167 -14.303 -27.949 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.710 -16.013 -27.942 1.00 70.13 N ATOM 0 H ASN A 21 14.300 -12.928 -30.614 1.00 52.45 H new ATOM 0 HA ASN A 21 12.365 -13.878 -30.068 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.996 -12.978 -27.228 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.929 -14.288 -27.693 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.456 -16.709 -27.926 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.735 -16.311 -27.948 1.00 70.13 H new ATOM 142 N SER A 22 11.547 -11.110 -30.185 1.00 72.44 N ATOM 143 CA SER A 22 10.530 -10.066 -30.226 1.00 71.51 C ATOM 144 C SER A 22 9.193 -10.629 -30.700 1.00 60.42 C ATOM 145 O SER A 22 9.122 -11.692 -31.317 1.00 13.13 O ATOM 146 CB SER A 22 10.972 -8.930 -31.150 1.00 40.32 C ATOM 147 OG SER A 22 9.957 -8.606 -32.083 1.00 55.02 O ATOM 0 H SER A 22 12.270 -11.023 -30.900 1.00 72.44 H new ATOM 0 HA SER A 22 10.404 -9.676 -29.216 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.219 -8.050 -30.556 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.878 -9.221 -31.681 1.00 40.32 H new ATOM 0 HG SER A 22 10.352 -8.507 -32.975 1.00 55.02 H new ATOM 153 N PRO A 23 8.107 -9.901 -30.404 1.00 72.43 N ATOM 154 CA PRO A 23 6.753 -10.306 -30.789 1.00 15.11 C ATOM 155 C PRO A 23 6.525 -10.213 -32.294 1.00 53.44 C ATOM 156 O PRO A 23 6.718 -9.157 -32.896 1.00 32.33 O ATOM 157 CB PRO A 23 5.859 -9.306 -30.050 1.00 14.23 C ATOM 158 CG PRO A 23 6.717 -8.106 -29.852 1.00 55.40 C ATOM 159 CD PRO A 23 8.117 -8.623 -29.670 1.00 62.45 C ATOM 0 HA PRO A 23 6.552 -11.347 -30.535 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.969 -9.065 -30.632 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.517 -9.710 -29.097 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.657 -7.437 -30.711 1.00 55.40 H new ATOM 0 HG3 PRO A 23 6.395 -7.536 -28.981 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.856 -7.932 -30.076 1.00 62.45 H new ATOM 0 HD3 PRO A 23 8.359 -8.766 -28.617 1.00 62.45 H new ATOM 167 N ALA A 24 6.114 -11.324 -32.896 1.00 62.21 N ATOM 168 CA ALA A 24 5.859 -11.367 -34.330 1.00 41.21 C ATOM 169 C ALA A 24 4.444 -11.856 -34.622 1.00 65.22 C ATOM 170 O ALA A 24 3.939 -12.761 -33.957 1.00 50.24 O ATOM 171 CB ALA A 24 6.880 -12.257 -35.022 1.00 33.23 C ATOM 0 H ALA A 24 5.950 -12.207 -32.412 1.00 62.21 H new ATOM 0 HA ALA A 24 5.953 -10.354 -34.721 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.677 -12.279 -36.093 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.882 -11.863 -34.851 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.814 -13.268 -34.619 1.00 33.23 H new ATOM 177 N LYS A 25 3.808 -11.250 -35.618 1.00 1.21 N ATOM 178 CA LYS A 25 2.450 -11.623 -35.999 1.00 31.24 C ATOM 179 C LYS A 25 2.447 -12.926 -36.794 1.00 23.15 C ATOM 180 O LYS A 25 2.938 -12.977 -37.922 1.00 34.45 O ATOM 181 CB LYS A 25 1.806 -10.509 -36.826 1.00 11.43 C ATOM 182 CG LYS A 25 0.410 -10.848 -37.320 1.00 64.31 C ATOM 183 CD LYS A 25 -0.517 -11.205 -36.170 1.00 22.54 C ATOM 184 CE LYS A 25 -0.693 -10.037 -35.211 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.120 -8.798 -35.919 1.00 72.30 N ATOM 0 H LYS A 25 4.211 -10.498 -36.177 1.00 1.21 H new ATOM 0 HA LYS A 25 1.871 -11.771 -35.087 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.759 -9.602 -36.224 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.443 -10.290 -37.683 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.001 -9.999 -37.868 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.463 -11.683 -38.019 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.489 -11.503 -36.564 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.115 -12.063 -35.630 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.434 -10.297 -34.454 1.00 32.22 H new ATOM 0 HE3 LYS A 25 0.245 -9.852 -34.688 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -1.456 -8.100 -35.225 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -0.314 -8.403 -36.445 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.889 -9.024 -36.582 1.00 72.30 H new ATOM 199 N TYR A 26 1.890 -13.975 -36.198 1.00 14.54 N ATOM 200 CA TYR A 26 1.823 -15.278 -36.850 1.00 5.43 C ATOM 201 C TYR A 26 0.606 -15.367 -37.765 1.00 41.45 C ATOM 202 O TYR A 26 -0.513 -15.050 -37.361 1.00 13.24 O ATOM 203 CB TYR A 26 1.773 -16.392 -35.804 1.00 74.34 C ATOM 204 CG TYR A 26 1.309 -17.720 -36.358 1.00 73.25 C ATOM 205 CD1 TYR A 26 1.866 -18.247 -37.516 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.313 -18.450 -35.720 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.445 -19.459 -38.025 1.00 11.23 C ATOM 208 CE2 TYR A 26 -0.115 -19.665 -36.222 1.00 1.42 C ATOM 209 CZ TYR A 26 0.454 -20.164 -37.374 1.00 31.42 C ATOM 210 OH TYR A 26 0.031 -21.374 -37.877 1.00 2.15 O ATOM 0 H TYR A 26 1.479 -13.948 -35.265 1.00 14.54 H new ATOM 0 HA TYR A 26 2.720 -15.400 -37.457 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.765 -16.516 -35.369 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.106 -16.091 -34.996 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.643 -17.698 -38.028 1.00 43.44 H new ATOM 0 HD2 TYR A 26 -0.134 -18.062 -34.817 1.00 32.24 H new ATOM 0 HE1 TYR A 26 1.889 -19.853 -38.927 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.890 -20.220 -35.715 1.00 1.42 H new ATOM 0 HH TYR A 26 -0.671 -21.741 -37.300 1.00 2.15 H new ATOM 220 N ASP A 27 0.834 -15.803 -39.000 1.00 73.02 N ATOM 221 CA ASP A 27 -0.244 -15.936 -39.973 1.00 4.15 C ATOM 222 C ASP A 27 -0.373 -17.381 -40.445 1.00 35.32 C ATOM 223 O ASP A 27 0.288 -17.795 -41.399 1.00 41.34 O ATOM 224 CB ASP A 27 0.003 -15.017 -41.170 1.00 31.34 C ATOM 225 CG ASP A 27 -1.021 -13.904 -41.266 1.00 35.24 C ATOM 226 OD1 ASP A 27 -0.931 -12.944 -40.471 1.00 24.34 O ATOM 227 OD2 ASP A 27 -1.912 -13.991 -42.137 1.00 1.34 O ATOM 0 H ASP A 27 1.754 -16.070 -39.350 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.176 -15.645 -39.488 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.000 -14.584 -41.092 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.018 -15.606 -42.087 1.00 31.34 H new ATOM 232 N CYS A 28 -1.226 -18.144 -39.770 1.00 72.43 N ATOM 233 CA CYS A 28 -1.441 -19.544 -40.119 1.00 42.21 C ATOM 234 C CYS A 28 -1.848 -19.684 -41.582 1.00 42.24 C ATOM 235 O CYS A 28 -1.655 -20.735 -42.194 1.00 13.44 O ATOM 236 CB CYS A 28 -2.512 -20.158 -39.217 1.00 63.42 C ATOM 237 SG CYS A 28 -4.073 -19.244 -39.199 1.00 43.22 S ATOM 0 H CYS A 28 -1.780 -17.817 -38.978 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.502 -20.078 -39.970 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.705 -21.180 -39.544 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.125 -20.216 -38.200 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.916 -19.841 -38.410 1.00 43.22 H new ATOM 243 N TYR A 29 -2.415 -18.619 -42.137 1.00 21.53 N ATOM 244 CA TYR A 29 -2.854 -18.623 -43.528 1.00 33.20 C ATOM 245 C TYR A 29 -1.740 -19.112 -44.449 1.00 53.22 C ATOM 246 O TYR A 29 -1.952 -19.991 -45.286 1.00 74.22 O ATOM 247 CB TYR A 29 -3.300 -17.221 -43.948 1.00 74.22 C ATOM 248 CG TYR A 29 -4.703 -17.176 -44.508 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.805 -17.062 -43.668 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.930 -17.247 -45.877 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.089 -17.020 -44.174 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.210 -17.205 -46.393 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.286 -17.091 -45.538 1.00 14.31 C ATOM 254 OH TYR A 29 -8.564 -17.050 -46.048 1.00 20.23 O ATOM 0 H TYR A 29 -2.582 -17.741 -41.645 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.699 -19.307 -43.614 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.240 -16.556 -43.086 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.606 -16.837 -44.696 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.654 -17.005 -42.600 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.090 -17.337 -46.550 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.934 -16.932 -43.507 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.368 -17.261 -47.460 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.528 -17.110 -47.026 1.00 20.23 H new ATOM 264 N LEU A 30 -0.554 -18.538 -44.289 1.00 4.24 N ATOM 265 CA LEU A 30 0.595 -18.915 -45.105 1.00 14.30 C ATOM 266 C LEU A 30 1.753 -19.385 -44.231 1.00 30.32 C ATOM 267 O LEU A 30 2.892 -19.476 -44.689 1.00 44.31 O ATOM 268 CB LEU A 30 1.041 -17.733 -45.969 1.00 14.34 C ATOM 269 CG LEU A 30 -0.032 -17.118 -46.869 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.585 -16.097 -47.812 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.757 -18.202 -47.653 1.00 31.10 C ATOM 0 H LEU A 30 -0.362 -17.809 -43.602 1.00 4.24 H new ATOM 0 HA LEU A 30 0.295 -19.739 -45.753 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.427 -16.953 -45.312 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.870 -18.060 -46.597 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.759 -16.607 -46.238 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.193 -15.670 -48.445 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.057 -15.304 -47.232 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.334 -16.584 -48.436 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.517 -17.746 -48.288 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.042 -18.742 -48.274 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.232 -18.896 -46.960 1.00 31.10 H new ATOM 283 N GLN A 31 1.453 -19.685 -42.970 1.00 30.13 N ATOM 284 CA GLN A 31 2.470 -20.148 -42.034 1.00 62.14 C ATOM 285 C GLN A 31 3.680 -19.220 -42.041 1.00 23.35 C ATOM 286 O GLN A 31 4.820 -19.671 -42.152 1.00 45.25 O ATOM 287 CB GLN A 31 2.903 -21.573 -42.381 1.00 64.41 C ATOM 288 CG GLN A 31 1.799 -22.604 -42.206 1.00 15.13 C ATOM 289 CD GLN A 31 0.952 -22.768 -43.452 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.462 -22.751 -44.572 1.00 1.42 O ATOM 291 NE2 GLN A 31 -0.353 -22.927 -43.263 1.00 32.40 N ATOM 0 H GLN A 31 0.515 -19.616 -42.575 1.00 30.13 H new ATOM 0 HA GLN A 31 2.036 -20.142 -41.034 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.251 -21.597 -43.414 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.750 -21.850 -41.753 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.242 -23.565 -41.943 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.160 -22.309 -41.373 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.734 -22.935 -42.317 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.974 -23.041 -44.064 1.00 32.40 H new ATOM 300 N ARG A 32 3.424 -17.922 -41.922 1.00 62.41 N ATOM 301 CA ARG A 32 4.493 -16.930 -41.916 1.00 24.12 C ATOM 302 C ARG A 32 4.410 -16.048 -40.673 1.00 22.40 C ATOM 303 O ARG A 32 3.357 -15.938 -40.047 1.00 34.44 O ATOM 304 CB ARG A 32 4.420 -16.063 -43.175 1.00 34.23 C ATOM 305 CG ARG A 32 3.094 -15.338 -43.340 1.00 2.22 C ATOM 306 CD ARG A 32 3.288 -13.947 -43.923 1.00 13.30 C ATOM 307 NE ARG A 32 4.090 -13.973 -45.143 1.00 43.31 N ATOM 308 CZ ARG A 32 4.264 -12.917 -45.930 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.695 -11.758 -45.626 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.008 -13.019 -47.024 1.00 70.13 N ATOM 0 H ARG A 32 2.486 -17.532 -41.828 1.00 62.41 H new ATOM 0 HA ARG A 32 5.446 -17.459 -41.902 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.225 -15.328 -43.147 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.592 -16.691 -44.049 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.439 -15.918 -43.990 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.597 -15.262 -42.373 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.315 -13.505 -44.138 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.772 -13.308 -43.184 1.00 13.30 H new ATOM 0 HE ARG A 32 4.541 -14.849 -45.405 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.122 -11.676 -44.786 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.830 -10.949 -46.232 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.447 -13.909 -47.261 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.141 -12.208 -47.628 1.00 70.13 H new ATOM 324 N ALA A 33 5.529 -15.422 -40.323 1.00 72.40 N ATOM 325 CA ALA A 33 5.583 -14.549 -39.157 1.00 21.14 C ATOM 326 C ALA A 33 6.253 -13.222 -39.495 1.00 52.21 C ATOM 327 O ALA A 33 7.207 -13.176 -40.273 1.00 45.10 O ATOM 328 CB ALA A 33 6.316 -15.237 -38.015 1.00 72.44 C ATOM 0 H ALA A 33 6.410 -15.503 -40.830 1.00 72.40 H new ATOM 0 HA ALA A 33 4.560 -14.340 -38.843 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.348 -14.573 -37.151 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.793 -16.155 -37.748 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.333 -15.476 -38.327 1.00 72.44 H new ATOM 334 N THR A 34 5.749 -12.142 -38.905 1.00 23.15 N ATOM 335 CA THR A 34 6.298 -10.814 -39.145 1.00 33.41 C ATOM 336 C THR A 34 6.677 -10.130 -37.836 1.00 5.30 C ATOM 337 O THR A 34 5.849 -9.984 -36.938 1.00 54.04 O ATOM 338 CB THR A 34 5.298 -9.921 -39.905 1.00 43.13 C ATOM 339 OG1 THR A 34 4.289 -10.730 -40.521 1.00 65.22 O ATOM 340 CG2 THR A 34 6.009 -9.094 -40.965 1.00 71.24 C ATOM 0 H THR A 34 4.961 -12.162 -38.257 1.00 23.15 H new ATOM 0 HA THR A 34 7.192 -10.948 -39.755 1.00 33.41 H new ATOM 0 HB THR A 34 4.833 -9.243 -39.189 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.656 -10.155 -41.000 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.283 -8.472 -41.488 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.756 -8.458 -40.490 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.498 -9.758 -41.677 1.00 71.24 H new ATOM 348 N CYS A 35 7.936 -9.714 -37.735 1.00 73.14 N ATOM 349 CA CYS A 35 8.425 -9.045 -36.535 1.00 75.31 C ATOM 350 C CYS A 35 7.778 -7.674 -36.373 1.00 1.03 C ATOM 351 O CYS A 35 8.056 -6.750 -37.138 1.00 30.33 O ATOM 352 CB CYS A 35 9.946 -8.901 -36.591 1.00 1.31 C ATOM 353 SG CYS A 35 10.687 -8.284 -35.062 1.00 73.42 S ATOM 0 H CYS A 35 8.635 -9.828 -38.469 1.00 73.14 H new ATOM 0 HA CYS A 35 8.156 -9.656 -35.674 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.383 -9.871 -36.828 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.206 -8.226 -37.406 1.00 1.31 H new ATOM 0 HG CYS A 35 11.632 -9.091 -34.681 1.00 73.42 H new ATOM 359 N LYS A 36 6.912 -7.549 -35.373 1.00 32.33 N ATOM 360 CA LYS A 36 6.224 -6.291 -35.110 1.00 1.23 C ATOM 361 C LYS A 36 7.222 -5.178 -34.806 1.00 72.43 C ATOM 362 O LYS A 36 6.948 -4.002 -35.050 1.00 75.23 O ATOM 363 CB LYS A 36 5.251 -6.452 -33.939 1.00 33.23 C ATOM 364 CG LYS A 36 3.865 -6.907 -34.358 1.00 74.31 C ATOM 365 CD LYS A 36 3.916 -8.214 -35.132 1.00 42.52 C ATOM 366 CE LYS A 36 3.785 -7.981 -36.629 1.00 43.52 C ATOM 367 NZ LYS A 36 2.503 -7.307 -36.976 1.00 24.20 N ATOM 0 H LYS A 36 6.670 -8.304 -34.731 1.00 32.33 H new ATOM 0 HA LYS A 36 5.664 -6.019 -36.005 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.662 -7.173 -33.232 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.168 -5.501 -33.413 1.00 33.23 H new ATOM 0 HG2 LYS A 36 3.239 -7.031 -33.474 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.399 -6.137 -34.973 1.00 74.31 H new ATOM 0 HD2 LYS A 36 4.856 -8.725 -34.923 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.114 -8.870 -34.793 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.620 -7.373 -36.976 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.846 -8.935 -37.152 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 2.124 -7.713 -37.856 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.817 -7.448 -36.207 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 2.671 -6.289 -37.108 1.00 24.20 H new ATOM 381 N ARG A 37 8.379 -5.556 -34.273 1.00 23.51 N ATOM 382 CA ARG A 37 9.418 -4.590 -33.937 1.00 24.52 C ATOM 383 C ARG A 37 9.719 -3.679 -35.125 1.00 41.40 C ATOM 384 O ARG A 37 10.165 -4.140 -36.175 1.00 10.41 O ATOM 385 CB ARG A 37 10.693 -5.312 -33.498 1.00 54.40 C ATOM 386 CG ARG A 37 11.602 -4.463 -32.624 1.00 3.43 C ATOM 387 CD ARG A 37 12.942 -5.144 -32.389 1.00 15.42 C ATOM 388 NE ARG A 37 13.631 -4.606 -31.219 1.00 74.32 N ATOM 389 CZ ARG A 37 14.932 -4.758 -30.998 1.00 41.30 C ATOM 390 NH1 ARG A 37 15.681 -5.426 -31.864 1.00 71.50 N ATOM 391 NH2 ARG A 37 15.486 -4.240 -29.909 1.00 51.00 N ATOM 0 H ARG A 37 8.621 -6.525 -34.064 1.00 23.51 H new ATOM 0 HA ARG A 37 9.055 -3.976 -33.113 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.420 -6.216 -32.954 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.245 -5.628 -34.383 1.00 54.40 H new ATOM 0 HG2 ARG A 37 11.763 -3.494 -33.097 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.116 -4.274 -31.667 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.786 -6.215 -32.258 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.572 -5.019 -33.270 1.00 15.42 H new ATOM 0 HE ARG A 37 13.083 -4.085 -30.534 1.00 74.32 H new ATOM 0 HH11 ARG A 37 15.259 -5.825 -32.702 1.00 71.50 H new ATOM 0 HH12 ARG A 37 16.680 -5.541 -31.692 1.00 71.50 H new ATOM 0 HH21 ARG A 37 14.913 -3.725 -29.241 1.00 51.00 H new ATOM 0 HH22 ARG A 37 16.485 -4.357 -29.740 1.00 51.00 H new ATOM 405 N GLU A 38 9.470 -2.385 -34.949 1.00 11.22 N ATOM 406 CA GLU A 38 9.713 -1.411 -36.007 1.00 72.42 C ATOM 407 C GLU A 38 11.137 -1.532 -36.541 1.00 51.14 C ATOM 408 O GLU A 38 11.362 -1.513 -37.751 1.00 12.24 O ATOM 409 CB GLU A 38 9.469 0.009 -35.489 1.00 2.35 C ATOM 410 CG GLU A 38 8.042 0.252 -35.028 1.00 42.51 C ATOM 411 CD GLU A 38 7.068 0.365 -36.184 1.00 73.45 C ATOM 412 OE1 GLU A 38 7.472 0.869 -37.253 1.00 1.51 O ATOM 413 OE2 GLU A 38 5.900 -0.047 -36.020 1.00 11.11 O ATOM 0 H GLU A 38 9.101 -1.987 -34.085 1.00 11.22 H new ATOM 0 HA GLU A 38 9.019 -1.617 -36.822 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.148 0.206 -34.660 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.714 0.721 -36.277 1.00 2.35 H new ATOM 0 HG2 GLU A 38 7.731 -0.563 -34.374 1.00 42.51 H new ATOM 0 HG3 GLU A 38 8.006 1.167 -34.436 1.00 42.51 H new ATOM 420 N GLY A 39 12.097 -1.657 -35.629 1.00 41.14 N ATOM 421 CA GLY A 39 13.487 -1.779 -36.027 1.00 53.24 C ATOM 422 C GLY A 39 13.714 -2.922 -36.995 1.00 45.11 C ATOM 423 O GLY A 39 14.633 -2.876 -37.814 1.00 31.14 O ATOM 0 H GLY A 39 11.936 -1.676 -34.622 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.813 -0.847 -36.488 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.104 -1.929 -35.141 1.00 53.24 H new ATOM 427 N CYS A 40 12.880 -3.951 -36.900 1.00 64.25 N ATOM 428 CA CYS A 40 12.997 -5.113 -37.774 1.00 15.44 C ATOM 429 C CYS A 40 11.960 -5.060 -38.891 1.00 64.11 C ATOM 430 O CYS A 40 12.277 -4.718 -40.030 1.00 5.04 O ATOM 431 CB CYS A 40 12.828 -6.402 -36.967 1.00 52.50 C ATOM 432 SG CYS A 40 14.376 -7.283 -36.654 1.00 3.34 S ATOM 0 H CYS A 40 12.116 -4.005 -36.227 1.00 64.25 H new ATOM 0 HA CYS A 40 13.990 -5.100 -38.224 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.359 -6.162 -36.013 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.146 -7.065 -37.499 1.00 52.50 H new ATOM 0 HG CYS A 40 14.297 -8.486 -37.141 1.00 3.34 H new ATOM 438 N GLY A 41 10.719 -5.401 -38.558 1.00 63.34 N ATOM 439 CA GLY A 41 9.655 -5.388 -39.544 1.00 1.13 C ATOM 440 C GLY A 41 10.041 -6.102 -40.823 1.00 72.40 C ATOM 441 O GLY A 41 10.141 -5.484 -41.883 1.00 30.33 O ATOM 0 H GLY A 41 10.432 -5.686 -37.622 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.767 -5.859 -39.122 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.389 -4.356 -39.774 1.00 1.13 H new ATOM 445 N PHE A 42 10.261 -7.409 -40.726 1.00 73.22 N ATOM 446 CA PHE A 42 10.641 -8.209 -41.885 1.00 70.21 C ATOM 447 C PHE A 42 9.797 -9.477 -41.970 1.00 50.02 C ATOM 448 O PHE A 42 9.403 -10.044 -40.951 1.00 63.35 O ATOM 449 CB PHE A 42 12.125 -8.574 -41.814 1.00 1.45 C ATOM 450 CG PHE A 42 12.458 -9.515 -40.691 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.322 -9.116 -39.371 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.907 -10.798 -40.957 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.627 -9.980 -38.337 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.214 -11.667 -39.926 1.00 1.23 C ATOM 455 CZ PHE A 42 13.075 -11.257 -38.614 1.00 63.12 C ATOM 0 H PHE A 42 10.183 -7.937 -39.857 1.00 73.22 H new ATOM 0 HA PHE A 42 10.463 -7.614 -42.781 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.425 -9.028 -42.759 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.710 -7.662 -41.699 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.974 -8.118 -39.148 1.00 43.14 H new ATOM 0 HD2 PHE A 42 13.019 -11.123 -41.981 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.515 -9.657 -37.312 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.562 -12.665 -40.146 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.316 -11.933 -37.807 1.00 63.12 H new ATOM 465 N ASP A 43 9.523 -9.917 -43.194 1.00 10.15 N ATOM 466 CA ASP A 43 8.727 -11.119 -43.414 1.00 22.42 C ATOM 467 C ASP A 43 9.609 -12.363 -43.412 1.00 12.33 C ATOM 468 O ASP A 43 10.731 -12.342 -43.917 1.00 53.25 O ATOM 469 CB ASP A 43 7.969 -11.017 -44.739 1.00 53.24 C ATOM 470 CG ASP A 43 8.824 -11.413 -45.926 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.949 -10.886 -46.048 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.367 -12.249 -46.735 1.00 54.03 O ATOM 0 H ASP A 43 9.840 -9.459 -44.048 1.00 10.15 H new ATOM 0 HA ASP A 43 8.009 -11.205 -42.599 1.00 22.42 H new ATOM 0 HB2 ASP A 43 7.087 -11.657 -44.700 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.615 -9.995 -44.874 1.00 53.24 H new ATOM 477 N TYR A 44 9.094 -13.446 -42.839 1.00 2.32 N ATOM 478 CA TYR A 44 9.836 -14.698 -42.767 1.00 44.10 C ATOM 479 C TYR A 44 8.918 -15.854 -42.379 1.00 75.24 C ATOM 480 O TYR A 44 7.828 -15.643 -41.847 1.00 34.10 O ATOM 481 CB TYR A 44 10.981 -14.581 -41.761 1.00 33.51 C ATOM 482 CG TYR A 44 10.529 -14.188 -40.373 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.264 -12.862 -40.054 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.365 -15.146 -39.378 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.851 -12.500 -38.787 1.00 41.44 C ATOM 486 CE2 TYR A 44 9.951 -14.792 -38.108 1.00 42.45 C ATOM 487 CZ TYR A 44 9.697 -13.468 -37.818 1.00 43.31 C ATOM 488 OH TYR A 44 9.284 -13.112 -36.554 1.00 24.35 O ATOM 0 H TYR A 44 8.166 -13.481 -42.418 1.00 2.32 H new ATOM 0 HA TYR A 44 10.250 -14.902 -43.754 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.505 -15.535 -41.707 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.698 -13.844 -42.123 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.383 -12.101 -40.811 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.565 -16.184 -39.602 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.650 -11.464 -38.557 1.00 41.44 H new ATOM 0 HE2 TYR A 44 9.827 -15.548 -37.347 1.00 42.45 H new ATOM 0 HH TYR A 44 9.225 -13.912 -35.992 1.00 24.35 H new ATOM 498 N CYS A 45 9.369 -17.074 -42.646 1.00 24.21 N ATOM 499 CA CYS A 45 8.589 -18.264 -42.324 1.00 33.24 C ATOM 500 C CYS A 45 8.391 -18.394 -40.818 1.00 42.22 C ATOM 501 O CYS A 45 9.262 -18.020 -40.031 1.00 42.24 O ATOM 502 CB CYS A 45 9.281 -19.514 -42.869 1.00 65.31 C ATOM 503 SG CYS A 45 9.407 -19.562 -44.673 1.00 72.22 S ATOM 0 H CYS A 45 10.270 -17.266 -43.084 1.00 24.21 H new ATOM 0 HA CYS A 45 7.610 -18.165 -42.793 1.00 33.24 H new ATOM 0 HB2 CYS A 45 10.283 -19.576 -42.444 1.00 65.31 H new ATOM 0 HB3 CYS A 45 8.736 -20.395 -42.530 1.00 65.31 H new ATOM 0 HG CYS A 45 8.508 -18.779 -45.192 1.00 72.22 H new ATOM 509 N THR A 46 7.238 -18.925 -40.421 1.00 45.13 N ATOM 510 CA THR A 46 6.924 -19.100 -39.009 1.00 53.23 C ATOM 511 C THR A 46 7.457 -20.430 -38.489 1.00 75.43 C ATOM 512 O THR A 46 7.713 -20.584 -37.295 1.00 12.30 O ATOM 513 CB THR A 46 5.405 -19.036 -38.759 1.00 33.02 C ATOM 514 OG1 THR A 46 5.143 -18.931 -37.355 1.00 50.32 O ATOM 515 CG2 THR A 46 4.712 -20.270 -39.319 1.00 60.34 C ATOM 0 H THR A 46 6.507 -19.241 -41.058 1.00 45.13 H new ATOM 0 HA THR A 46 7.408 -18.283 -38.474 1.00 53.23 H new ATOM 0 HB THR A 46 5.012 -18.156 -39.268 1.00 33.02 H new ATOM 0 HG1 THR A 46 4.192 -18.741 -37.213 1.00 50.32 H new ATOM 0 HG21 THR A 46 3.641 -20.202 -39.131 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.889 -20.331 -40.393 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.110 -21.162 -38.835 1.00 60.34 H new ATOM 523 N LYS A 47 7.622 -21.390 -39.393 1.00 73.01 N ATOM 524 CA LYS A 47 8.127 -22.708 -39.026 1.00 3.20 C ATOM 525 C LYS A 47 9.623 -22.813 -39.302 1.00 40.13 C ATOM 526 O LYS A 47 10.391 -23.258 -38.448 1.00 32.23 O ATOM 527 CB LYS A 47 7.378 -23.797 -39.798 1.00 12.33 C ATOM 528 CG LYS A 47 5.867 -23.641 -39.756 1.00 54.30 C ATOM 529 CD LYS A 47 5.325 -23.838 -38.349 1.00 42.31 C ATOM 530 CE LYS A 47 4.127 -24.776 -38.339 1.00 5.03 C ATOM 531 NZ LYS A 47 3.425 -24.764 -37.026 1.00 41.35 N ATOM 0 H LYS A 47 7.413 -21.280 -40.385 1.00 73.01 H new ATOM 0 HA LYS A 47 7.961 -22.849 -37.958 1.00 3.20 H new ATOM 0 HB2 LYS A 47 7.707 -23.786 -40.837 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.646 -24.771 -39.389 1.00 12.33 H new ATOM 0 HG2 LYS A 47 5.592 -22.650 -40.117 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.407 -24.364 -40.429 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.110 -24.241 -37.709 1.00 42.31 H new ATOM 0 HD3 LYS A 47 5.037 -22.874 -37.931 1.00 42.31 H new ATOM 0 HE2 LYS A 47 3.431 -24.485 -39.126 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.457 -25.790 -38.565 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 2.615 -25.415 -37.059 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.082 -25.066 -36.278 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.087 -23.802 -36.822 1.00 41.35 H new ATOM 545 N CYS A 48 10.030 -22.402 -40.498 1.00 22.31 N ATOM 546 CA CYS A 48 11.436 -22.450 -40.885 1.00 44.21 C ATOM 547 C CYS A 48 12.212 -21.296 -40.257 1.00 62.21 C ATOM 548 O CYS A 48 13.431 -21.370 -40.093 1.00 41.41 O ATOM 549 CB CYS A 48 11.568 -22.402 -42.407 1.00 21.14 C ATOM 550 SG CYS A 48 13.204 -22.868 -43.021 1.00 44.03 S ATOM 0 H CYS A 48 9.407 -22.032 -41.216 1.00 22.31 H new ATOM 0 HA CYS A 48 11.857 -23.387 -40.521 1.00 44.21 H new ATOM 0 HB2 CYS A 48 10.824 -23.066 -42.847 1.00 21.14 H new ATOM 0 HB3 CYS A 48 11.337 -21.393 -42.749 1.00 21.14 H new ATOM 0 HG CYS A 48 13.216 -22.798 -44.319 1.00 44.03 H new ATOM 556 N LEU A 49 11.500 -20.230 -39.911 1.00 50.22 N ATOM 557 CA LEU A 49 12.121 -19.059 -39.303 1.00 13.21 C ATOM 558 C LEU A 49 13.225 -18.502 -40.197 1.00 25.14 C ATOM 559 O LEU A 49 14.331 -18.222 -39.734 1.00 12.53 O ATOM 560 CB LEU A 49 12.693 -19.415 -37.930 1.00 40.10 C ATOM 561 CG LEU A 49 11.670 -19.736 -36.840 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.354 -20.366 -35.636 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.915 -18.481 -36.430 1.00 44.23 C ATOM 0 H LEU A 49 10.491 -20.152 -40.041 1.00 50.22 H new ATOM 0 HA LEU A 49 11.354 -18.293 -39.183 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.353 -20.275 -38.045 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.309 -18.583 -37.588 1.00 40.10 H new ATOM 0 HG LEU A 49 10.953 -20.452 -37.241 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.611 -20.588 -34.870 1.00 14.02 H new ATOM 0 HD12 LEU A 49 12.848 -21.289 -35.940 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.094 -19.673 -35.234 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.191 -18.729 -35.653 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.619 -17.742 -36.047 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.393 -18.072 -37.295 1.00 44.23 H new ATOM 575 N CYS A 50 12.915 -18.343 -41.479 1.00 33.02 N ATOM 576 CA CYS A 50 13.881 -17.818 -42.439 1.00 23.04 C ATOM 577 C CYS A 50 13.186 -16.972 -43.502 1.00 52.34 C ATOM 578 O CYS A 50 11.962 -16.847 -43.507 1.00 11.33 O ATOM 579 CB CYS A 50 14.647 -18.964 -43.102 1.00 4.21 C ATOM 580 SG CYS A 50 16.414 -18.987 -42.723 1.00 43.42 S ATOM 0 H CYS A 50 12.004 -18.570 -41.878 1.00 33.02 H new ATOM 0 HA CYS A 50 14.585 -17.185 -41.900 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.207 -19.910 -42.788 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.519 -18.895 -44.182 1.00 4.21 H new ATOM 0 HG CYS A 50 16.974 -19.993 -43.327 1.00 43.42 H new ATOM 586 N ASN A 51 13.977 -16.393 -44.398 1.00 4.31 N ATOM 587 CA ASN A 51 13.438 -15.556 -45.466 1.00 50.42 C ATOM 588 C ASN A 51 12.322 -16.279 -46.212 1.00 63.31 C ATOM 589 O ASN A 51 12.557 -17.287 -46.879 1.00 45.33 O ATOM 590 CB ASN A 51 14.547 -15.162 -46.442 1.00 31.11 C ATOM 591 CG ASN A 51 15.798 -14.680 -45.733 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.877 -13.529 -45.303 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.784 -15.560 -45.607 1.00 73.32 N ATOM 0 H ASN A 51 14.993 -16.487 -44.407 1.00 4.31 H new ATOM 0 HA ASN A 51 13.024 -14.655 -45.014 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.796 -16.018 -47.070 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.182 -14.376 -47.104 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.650 -15.292 -45.139 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.676 -16.504 -45.978 1.00 73.32 H new ATOM 600 N TYR A 52 11.105 -15.757 -46.096 1.00 10.21 N ATOM 601 CA TYR A 52 9.951 -16.353 -46.757 1.00 3.30 C ATOM 602 C TYR A 52 10.217 -16.546 -48.247 1.00 11.34 C ATOM 603 O TYR A 52 10.788 -15.677 -48.906 1.00 43.52 O ATOM 604 CB TYR A 52 8.714 -15.476 -46.558 1.00 62.00 C ATOM 605 CG TYR A 52 7.414 -16.182 -46.873 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.859 -17.090 -45.979 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.741 -15.942 -48.064 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.673 -17.737 -46.263 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.553 -16.584 -48.357 1.00 43.41 C ATOM 610 CZ TYR A 52 5.023 -17.481 -47.453 1.00 10.14 C ATOM 611 OH TYR A 52 3.841 -18.123 -47.738 1.00 44.14 O ATOM 0 H TYR A 52 10.893 -14.922 -45.550 1.00 10.21 H new ATOM 0 HA TYR A 52 9.771 -17.330 -46.309 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.688 -15.128 -45.525 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.800 -14.592 -47.190 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.364 -17.293 -45.046 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.154 -15.241 -48.774 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.256 -18.440 -45.557 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.043 -16.385 -49.288 1.00 43.41 H new ATOM 0 HH TYR A 52 3.513 -17.830 -48.614 1.00 44.14 H new ATOM 621 N HIS A 53 9.798 -17.693 -48.772 1.00 4.35 N ATOM 622 CA HIS A 53 9.989 -18.002 -50.185 1.00 64.30 C ATOM 623 C HIS A 53 9.076 -17.145 -51.058 1.00 15.24 C ATOM 624 O HIS A 53 7.958 -17.546 -51.386 1.00 43.01 O ATOM 625 CB HIS A 53 9.719 -19.484 -50.446 1.00 71.52 C ATOM 626 CG HIS A 53 10.476 -20.400 -49.535 1.00 51.52 C ATOM 627 ND1 HIS A 53 10.316 -20.670 -48.217 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 11.543 -21.166 -49.954 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 11.279 -21.585 -47.870 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 12.006 -21.868 -48.936 1.00 3.24 N flip ATOM 0 H HIS A 53 9.324 -18.424 -48.241 1.00 4.35 H new ATOM 0 HA HIS A 53 11.024 -17.778 -50.443 1.00 64.30 H new ATOM 0 HB2 HIS A 53 8.652 -19.675 -50.335 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.979 -19.716 -51.479 1.00 71.52 H new ATOM 0 HD2 HIS A 53 11.939 -21.188 -50.959 1.00 32.41 H new ATOM 0 HE1 HIS A 53 11.419 -22.005 -46.885 1.00 25.11 H new ATOM 0 HE2 HIS A 53 12.791 -22.518 -48.967 1.00 3.24 H new ATOM 638 N THR A 54 9.558 -15.963 -51.428 1.00 13.33 N ATOM 639 CA THR A 54 8.785 -15.049 -52.259 1.00 44.32 C ATOM 640 C THR A 54 9.223 -15.128 -53.717 1.00 72.52 C ATOM 641 O THR A 54 8.531 -15.710 -54.554 1.00 50.04 O ATOM 642 CB THR A 54 8.921 -13.594 -51.772 1.00 14.14 C ATOM 643 OG1 THR A 54 10.213 -13.393 -51.187 1.00 5.42 O ATOM 644 CG2 THR A 54 7.840 -13.260 -50.756 1.00 10.02 C ATOM 0 H THR A 54 10.480 -15.616 -51.165 1.00 13.33 H new ATOM 0 HA THR A 54 7.742 -15.355 -52.178 1.00 44.32 H new ATOM 0 HB THR A 54 8.805 -12.933 -52.631 1.00 14.14 H new ATOM 0 HG1 THR A 54 10.293 -12.465 -50.881 1.00 5.42 H new ATOM 0 HG21 THR A 54 7.957 -12.227 -50.427 1.00 10.02 H new ATOM 0 HG22 THR A 54 6.859 -13.386 -51.214 1.00 10.02 H new ATOM 0 HG23 THR A 54 7.929 -13.927 -49.898 1.00 10.02 H new ATOM 652 N THR A 55 10.377 -14.539 -54.016 1.00 70.34 N ATOM 653 CA THR A 55 10.907 -14.543 -55.374 1.00 74.04 C ATOM 654 C THR A 55 12.356 -15.015 -55.397 1.00 72.22 C ATOM 655 O THR A 55 12.775 -15.725 -56.312 1.00 51.52 O ATOM 656 CB THR A 55 10.824 -13.144 -56.013 1.00 42.12 C ATOM 657 OG1 THR A 55 9.465 -12.693 -56.031 1.00 45.20 O ATOM 658 CG2 THR A 55 11.377 -13.163 -57.430 1.00 33.30 C ATOM 0 H THR A 55 10.962 -14.053 -53.336 1.00 70.34 H new ATOM 0 HA THR A 55 10.293 -15.235 -55.951 1.00 74.04 H new ATOM 0 HB THR A 55 11.425 -12.459 -55.415 1.00 42.12 H new ATOM 0 HG1 THR A 55 9.421 -11.802 -56.437 1.00 45.20 H new ATOM 0 HG21 THR A 55 11.308 -12.164 -57.861 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.420 -13.478 -57.409 1.00 33.30 H new ATOM 0 HG23 THR A 55 10.800 -13.861 -58.037 1.00 33.30 H new ATOM 666 N LYS A 56 13.119 -14.618 -54.384 1.00 0.34 N ATOM 667 CA LYS A 56 14.522 -15.002 -54.285 1.00 21.35 C ATOM 668 C LYS A 56 14.659 -16.457 -53.848 1.00 34.14 C ATOM 669 O LYS A 56 15.761 -17.003 -53.812 1.00 30.41 O ATOM 670 CB LYS A 56 15.253 -14.090 -53.299 1.00 23.00 C ATOM 671 CG LYS A 56 15.175 -12.616 -53.658 1.00 4.20 C ATOM 672 CD LYS A 56 15.086 -11.744 -52.417 1.00 4.51 C ATOM 673 CE LYS A 56 13.666 -11.687 -51.876 1.00 33.14 C ATOM 674 NZ LYS A 56 12.891 -10.561 -52.470 1.00 51.13 N ATOM 0 H LYS A 56 12.789 -14.030 -53.619 1.00 0.34 H new ATOM 0 HA LYS A 56 14.973 -14.894 -55.272 1.00 21.35 H new ATOM 0 HB2 LYS A 56 14.833 -14.235 -52.304 1.00 23.00 H new ATOM 0 HB3 LYS A 56 16.300 -14.388 -53.250 1.00 23.00 H new ATOM 0 HG2 LYS A 56 16.053 -12.335 -54.239 1.00 4.20 H new ATOM 0 HG3 LYS A 56 14.305 -12.440 -54.291 1.00 4.20 H new ATOM 0 HD2 LYS A 56 15.754 -12.134 -51.649 1.00 4.51 H new ATOM 0 HD3 LYS A 56 15.427 -10.736 -52.654 1.00 4.51 H new ATOM 0 HE2 LYS A 56 13.159 -12.628 -52.087 1.00 33.14 H new ATOM 0 HE3 LYS A 56 13.694 -11.576 -50.792 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 11.929 -10.556 -52.076 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 13.361 -9.660 -52.247 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 12.842 -10.680 -53.502 1.00 51.13 H new ATOM 688 N ASP A 57 13.533 -17.079 -53.518 1.00 34.30 N ATOM 689 CA ASP A 57 13.527 -18.471 -53.085 1.00 4.32 C ATOM 690 C ASP A 57 14.294 -18.637 -51.777 1.00 71.11 C ATOM 691 O ASP A 57 15.227 -19.437 -51.690 1.00 21.13 O ATOM 692 CB ASP A 57 14.137 -19.366 -54.165 1.00 1.12 C ATOM 693 CG ASP A 57 13.869 -20.838 -53.917 1.00 14.23 C ATOM 694 OD1 ASP A 57 12.692 -21.199 -53.707 1.00 70.23 O ATOM 695 OD2 ASP A 57 14.836 -21.628 -53.933 1.00 44.13 O ATOM 0 H ASP A 57 12.612 -16.641 -53.542 1.00 34.30 H new ATOM 0 HA ASP A 57 12.492 -18.769 -52.919 1.00 4.32 H new ATOM 0 HB2 ASP A 57 13.732 -19.085 -55.137 1.00 1.12 H new ATOM 0 HB3 ASP A 57 15.213 -19.198 -54.207 1.00 1.12 H new ATOM 700 N CYS A 58 13.897 -17.876 -50.764 1.00 21.21 N ATOM 701 CA CYS A 58 14.548 -17.937 -49.460 1.00 3.22 C ATOM 702 C CYS A 58 16.008 -17.506 -49.561 1.00 54.11 C ATOM 703 O CYS A 58 16.862 -17.996 -48.823 1.00 75.20 O ATOM 704 CB CYS A 58 14.460 -19.352 -48.888 1.00 64.10 C ATOM 705 SG CYS A 58 14.755 -19.449 -47.107 1.00 23.34 S ATOM 0 H CYS A 58 13.127 -17.209 -50.820 1.00 21.21 H new ATOM 0 HA CYS A 58 14.030 -17.250 -48.791 1.00 3.22 H new ATOM 0 HB2 CYS A 58 13.472 -19.759 -49.104 1.00 64.10 H new ATOM 0 HB3 CYS A 58 15.185 -19.985 -49.400 1.00 64.10 H new ATOM 0 HG CYS A 58 13.984 -18.601 -46.493 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.617 -8.446 -33.726 1.00 51.24 ZN HETATM 713 ZN ZN A 102 12.419 -20.639 -45.226 1.00 51.10 ZN