USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot -169:sc= -0.16 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.833 K(o=-0.31,f=-2) USER MOD Set 1.3: A 58 CYS SG : rot 137:sc= 0.681 USER MOD Set 2.1: A 26 TYR OH : rot 40:sc= -0.33 USER MOD Set 2.2: A 28 CYS SG : rot -28:sc= 0.0208 USER MOD Set 2.3: A 31 GLN : amide:sc= 0.186 K(o=-0.12,f=-2) USER MOD Set 3.1: A 22 SER OG : rot -124:sc= 1.39 USER MOD Set 3.2: A 35 CYS SG : rot 160:sc= 0.555 USER MOD Set 4.1: A 17 CYS SG : rot 80:sc= -0.386 USER MOD Set 4.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 5.1: A 15 LYS NZ :NH3+ -149:sc= 1.69 (180deg=0.328) USER MOD Set 5.2: A 46 THR OG1 : rot -21:sc= -0.158 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 61:sc= 0.028 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot -124:sc=0.000876 USER MOD Single : A 45 CYS SG : rot -30:sc= 0.706 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 CYS SG : rot 56:sc= 0.861 USER MOD Single : A 51 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.26) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.431 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.233 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.0234 (180deg=-0.206) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 0.350 -15.758 -28.521 1.00 54.55 N ATOM 2 CA SER A 13 0.050 -16.191 -29.881 1.00 62.22 C ATOM 3 C SER A 13 1.044 -15.594 -30.873 1.00 1.40 C ATOM 4 O SER A 13 1.066 -15.965 -32.047 1.00 3.22 O ATOM 5 CB SER A 13 -1.375 -15.790 -30.265 1.00 43.24 C ATOM 6 OG SER A 13 -2.317 -16.738 -29.793 1.00 61.21 O ATOM 0 HA SER A 13 0.135 -17.277 -29.917 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.604 -14.808 -29.851 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.452 -15.705 -31.349 1.00 43.24 H new ATOM 0 HG SER A 13 -3.220 -16.458 -30.050 1.00 61.21 H new ATOM 12 N LEU A 14 1.865 -14.667 -30.393 1.00 72.42 N ATOM 13 CA LEU A 14 2.862 -14.017 -31.236 1.00 21.44 C ATOM 14 C LEU A 14 4.097 -14.896 -31.397 1.00 53.30 C ATOM 15 O LEU A 14 4.496 -15.601 -30.469 1.00 32.42 O ATOM 16 CB LEU A 14 3.259 -12.665 -30.641 1.00 41.33 C ATOM 17 CG LEU A 14 2.353 -11.484 -30.992 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.437 -11.170 -32.477 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.915 -11.776 -30.587 1.00 11.13 C ATOM 0 H LEU A 14 1.860 -14.348 -29.424 1.00 72.42 H new ATOM 0 HA LEU A 14 2.421 -13.859 -32.220 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.290 -12.763 -29.556 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.272 -12.430 -30.969 1.00 41.33 H new ATOM 0 HG LEU A 14 2.695 -10.611 -30.437 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.786 -10.327 -32.708 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.465 -10.917 -32.738 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.121 -12.041 -33.051 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.285 -10.925 -30.844 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.561 -12.662 -31.114 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.868 -11.951 -29.512 1.00 11.13 H new ATOM 31 N LYS A 15 4.700 -14.850 -32.579 1.00 1.33 N ATOM 32 CA LYS A 15 5.893 -15.640 -32.862 1.00 64.40 C ATOM 33 C LYS A 15 7.156 -14.873 -32.484 1.00 61.14 C ATOM 34 O LYS A 15 7.321 -13.710 -32.851 1.00 41.43 O ATOM 35 CB LYS A 15 5.939 -16.019 -34.345 1.00 20.11 C ATOM 36 CG LYS A 15 6.504 -17.405 -34.600 1.00 42.40 C ATOM 37 CD LYS A 15 5.618 -18.487 -34.007 1.00 32.14 C ATOM 38 CE LYS A 15 4.218 -18.449 -34.601 1.00 34.20 C ATOM 39 NZ LYS A 15 3.763 -19.798 -35.036 1.00 24.40 N ATOM 0 H LYS A 15 4.382 -14.273 -33.358 1.00 1.33 H new ATOM 0 HA LYS A 15 5.847 -16.549 -32.262 1.00 64.40 H new ATOM 0 HB2 LYS A 15 4.931 -15.965 -34.757 1.00 20.11 H new ATOM 0 HB3 LYS A 15 6.542 -15.286 -34.880 1.00 20.11 H new ATOM 0 HG2 LYS A 15 6.606 -17.565 -35.673 1.00 42.40 H new ATOM 0 HG3 LYS A 15 7.503 -17.476 -34.170 1.00 42.40 H new ATOM 0 HD2 LYS A 15 6.065 -19.465 -34.188 1.00 32.14 H new ATOM 0 HD3 LYS A 15 5.559 -18.359 -32.926 1.00 32.14 H new ATOM 0 HE2 LYS A 15 3.521 -18.051 -33.863 1.00 34.20 H new ATOM 0 HE3 LYS A 15 4.203 -17.769 -35.453 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 3.123 -19.703 -35.850 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.587 -20.371 -35.308 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 3.260 -20.264 -34.254 1.00 24.40 H new ATOM 53 N ALA A 16 8.045 -15.532 -31.747 1.00 11.23 N ATOM 54 CA ALA A 16 9.295 -14.914 -31.323 1.00 35.12 C ATOM 55 C ALA A 16 10.306 -14.880 -32.463 1.00 51.43 C ATOM 56 O ALA A 16 10.689 -15.921 -32.997 1.00 20.24 O ATOM 57 CB ALA A 16 9.870 -15.655 -30.125 1.00 5.14 C ATOM 0 H ALA A 16 7.922 -16.494 -31.431 1.00 11.23 H new ATOM 0 HA ALA A 16 9.082 -13.885 -31.032 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.803 -15.183 -29.819 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.158 -15.621 -29.300 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.061 -16.693 -30.397 1.00 5.14 H new ATOM 63 N CYS A 17 10.736 -13.678 -32.831 1.00 62.20 N ATOM 64 CA CYS A 17 11.702 -13.509 -33.910 1.00 74.52 C ATOM 65 C CYS A 17 12.982 -14.285 -33.619 1.00 62.20 C ATOM 66 O CYS A 17 13.298 -14.570 -32.463 1.00 40.35 O ATOM 67 CB CYS A 17 12.023 -12.027 -34.108 1.00 41.25 C ATOM 68 SG CYS A 17 12.873 -11.656 -35.660 1.00 12.21 S ATOM 0 H CYS A 17 10.431 -12.806 -32.398 1.00 62.20 H new ATOM 0 HA CYS A 17 11.260 -13.902 -34.825 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.095 -11.457 -34.070 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.641 -11.686 -33.277 1.00 41.25 H new ATOM 0 HG CYS A 17 12.007 -11.608 -36.628 1.00 12.21 H new ATOM 74 N ILE A 18 13.716 -14.625 -34.674 1.00 63.34 N ATOM 75 CA ILE A 18 14.961 -15.368 -34.531 1.00 40.43 C ATOM 76 C ILE A 18 16.116 -14.439 -34.168 1.00 70.44 C ATOM 77 O ILE A 18 17.257 -14.880 -34.023 1.00 15.35 O ATOM 78 CB ILE A 18 15.315 -16.128 -35.822 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.590 -15.143 -36.961 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.191 -17.082 -36.200 1.00 41.20 C ATOM 81 CD1 ILE A 18 15.969 -15.815 -38.262 1.00 72.43 C ATOM 0 H ILE A 18 13.469 -14.397 -35.637 1.00 63.34 H new ATOM 0 HA ILE A 18 14.809 -16.087 -33.726 1.00 40.43 H new ATOM 0 HB ILE A 18 16.218 -16.712 -35.646 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.703 -14.530 -37.123 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.393 -14.469 -36.662 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.456 -17.612 -37.115 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.038 -17.801 -35.395 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.273 -16.517 -36.361 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.149 -15.057 -39.024 1.00 72.43 H new ATOM 0 HD12 ILE A 18 16.873 -16.406 -38.116 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.158 -16.468 -38.584 1.00 72.43 H new ATOM 93 N ARG A 19 15.812 -13.155 -34.022 1.00 35.11 N ATOM 94 CA ARG A 19 16.824 -12.165 -33.676 1.00 51.21 C ATOM 95 C ARG A 19 16.809 -11.871 -32.178 1.00 31.31 C ATOM 96 O ARG A 19 17.712 -12.276 -31.446 1.00 23.30 O ATOM 97 CB ARG A 19 16.595 -10.873 -34.462 1.00 13.22 C ATOM 98 CG ARG A 19 16.592 -11.069 -35.968 1.00 53.33 C ATOM 99 CD ARG A 19 17.263 -9.906 -36.684 1.00 14.43 C ATOM 100 NE ARG A 19 18.706 -10.095 -36.800 1.00 15.31 N ATOM 101 CZ ARG A 19 19.505 -9.262 -37.458 1.00 44.33 C ATOM 102 NH1 ARG A 19 19.004 -8.190 -38.055 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.809 -9.501 -37.519 1.00 0.44 N ATOM 0 H ARG A 19 14.873 -12.775 -34.138 1.00 35.11 H new ATOM 0 HA ARG A 19 17.800 -12.574 -33.939 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.643 -10.437 -34.159 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.372 -10.155 -34.199 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.108 -11.997 -36.216 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.566 -11.171 -36.320 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.831 -9.794 -37.678 1.00 14.43 H new ATOM 0 HD3 ARG A 19 17.061 -8.982 -36.143 1.00 14.43 H new ATOM 0 HE ARG A 19 19.123 -10.911 -36.352 1.00 15.31 H new ATOM 0 HH11 ARG A 19 18.002 -8.003 -38.010 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.620 -7.552 -38.559 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.199 -10.325 -37.061 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.422 -8.861 -38.024 1.00 0.44 H new ATOM 117 N CYS A 20 15.776 -11.165 -31.730 1.00 40.24 N ATOM 118 CA CYS A 20 15.642 -10.816 -30.320 1.00 64.12 C ATOM 119 C CYS A 20 14.331 -11.347 -29.750 1.00 61.01 C ATOM 120 O CYS A 20 13.859 -10.880 -28.715 1.00 15.34 O ATOM 121 CB CYS A 20 15.714 -9.299 -30.140 1.00 44.34 C ATOM 122 SG CYS A 20 14.650 -8.370 -31.268 1.00 71.43 S ATOM 0 H CYS A 20 15.019 -10.823 -32.323 1.00 40.24 H new ATOM 0 HA CYS A 20 16.466 -11.278 -29.777 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.441 -9.052 -29.114 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.745 -8.976 -30.282 1.00 44.34 H new ATOM 0 HG CYS A 20 13.411 -8.712 -31.076 1.00 71.43 H new ATOM 128 N ASN A 21 13.748 -12.326 -30.435 1.00 52.45 N ATOM 129 CA ASN A 21 12.489 -12.919 -29.999 1.00 43.11 C ATOM 130 C ASN A 21 11.439 -11.842 -29.744 1.00 25.21 C ATOM 131 O ASN A 21 11.029 -11.617 -28.605 1.00 11.14 O ATOM 132 CB ASN A 21 12.705 -13.747 -28.730 1.00 25.00 C ATOM 133 CG ASN A 21 13.922 -14.645 -28.826 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.966 -14.359 -28.238 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.794 -15.738 -29.569 1.00 70.13 N ATOM 0 H ASN A 21 14.127 -12.725 -31.294 1.00 52.45 H new ATOM 0 HA ASN A 21 12.128 -13.571 -30.794 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.817 -13.077 -27.877 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.821 -14.356 -28.542 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.580 -16.381 -29.670 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.910 -15.935 -30.038 1.00 70.13 H new ATOM 142 N SER A 22 11.008 -11.178 -30.812 1.00 72.44 N ATOM 143 CA SER A 22 10.009 -10.122 -30.705 1.00 71.51 C ATOM 144 C SER A 22 8.625 -10.642 -31.085 1.00 60.42 C ATOM 145 O SER A 22 8.481 -11.670 -31.749 1.00 13.13 O ATOM 146 CB SER A 22 10.385 -8.941 -31.601 1.00 40.32 C ATOM 147 OG SER A 22 9.339 -8.634 -32.507 1.00 55.02 O ATOM 0 H SER A 22 11.336 -11.353 -31.762 1.00 72.44 H new ATOM 0 HA SER A 22 9.981 -9.788 -29.668 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.604 -8.069 -30.985 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.293 -9.176 -32.156 1.00 40.32 H new ATOM 0 HG SER A 22 9.680 -8.670 -33.425 1.00 55.02 H new ATOM 153 N PRO A 23 7.583 -9.918 -30.654 1.00 72.43 N ATOM 154 CA PRO A 23 6.192 -10.286 -30.937 1.00 15.11 C ATOM 155 C PRO A 23 5.833 -10.108 -32.409 1.00 53.44 C ATOM 156 O PRO A 23 5.372 -9.044 -32.820 1.00 32.33 O ATOM 157 CB PRO A 23 5.386 -9.316 -30.069 1.00 14.23 C ATOM 158 CG PRO A 23 6.279 -8.139 -29.885 1.00 55.40 C ATOM 159 CD PRO A 23 7.681 -8.683 -29.858 1.00 62.45 C ATOM 0 HA PRO A 23 5.996 -11.336 -30.722 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.453 -9.032 -30.555 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.123 -9.767 -29.112 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.154 -7.423 -30.698 1.00 55.40 H new ATOM 0 HG3 PRO A 23 6.046 -7.614 -28.959 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.393 -7.981 -30.292 1.00 62.45 H new ATOM 0 HD3 PRO A 23 8.014 -8.886 -28.840 1.00 62.45 H new ATOM 167 N ALA A 24 6.048 -11.157 -33.196 1.00 62.21 N ATOM 168 CA ALA A 24 5.745 -11.118 -34.621 1.00 41.21 C ATOM 169 C ALA A 24 4.345 -11.654 -34.900 1.00 65.22 C ATOM 170 O ALA A 24 3.977 -12.732 -34.430 1.00 50.24 O ATOM 171 CB ALA A 24 6.782 -11.909 -35.403 1.00 33.23 C ATOM 0 H ALA A 24 6.431 -12.045 -32.870 1.00 62.21 H new ATOM 0 HA ALA A 24 5.778 -10.078 -34.946 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.543 -11.871 -36.466 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.769 -11.478 -35.238 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.778 -12.946 -35.067 1.00 33.23 H new ATOM 177 N LYS A 25 3.567 -10.898 -35.666 1.00 1.21 N ATOM 178 CA LYS A 25 2.207 -11.297 -36.008 1.00 31.24 C ATOM 179 C LYS A 25 2.205 -12.606 -36.793 1.00 23.15 C ATOM 180 O LYS A 25 2.438 -12.615 -38.001 1.00 34.45 O ATOM 181 CB LYS A 25 1.521 -10.200 -36.824 1.00 11.43 C ATOM 182 CG LYS A 25 0.169 -10.611 -37.381 1.00 64.31 C ATOM 183 CD LYS A 25 -0.773 -11.066 -36.279 1.00 22.54 C ATOM 184 CE LYS A 25 -1.082 -9.936 -35.309 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.121 -10.326 -34.316 1.00 72.30 N ATOM 0 H LYS A 25 3.855 -10.004 -36.063 1.00 1.21 H new ATOM 0 HA LYS A 25 1.656 -11.449 -35.080 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.393 -9.318 -36.196 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.172 -9.912 -37.649 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.275 -9.772 -37.917 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.302 -11.417 -38.103 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.700 -11.433 -36.720 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.326 -11.900 -35.738 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.170 -9.647 -34.786 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.421 -9.062 -35.865 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.303 -9.529 -33.673 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.999 -10.578 -34.813 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.787 -11.144 -33.767 1.00 72.30 H new ATOM 199 N TYR A 26 1.942 -13.706 -36.098 1.00 14.54 N ATOM 200 CA TYR A 26 1.912 -15.020 -36.729 1.00 5.43 C ATOM 201 C TYR A 26 0.637 -15.201 -37.548 1.00 41.45 C ATOM 202 O TYR A 26 -0.428 -14.706 -37.179 1.00 13.24 O ATOM 203 CB TYR A 26 2.012 -16.120 -35.671 1.00 74.34 C ATOM 204 CG TYR A 26 1.616 -17.488 -36.181 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.334 -18.106 -37.199 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.527 -18.163 -35.645 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.976 -19.355 -37.668 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.163 -19.412 -36.107 1.00 1.42 C ATOM 209 CZ TYR A 26 0.891 -20.005 -37.119 1.00 31.42 C ATOM 210 OH TYR A 26 0.531 -21.249 -37.582 1.00 2.15 O ATOM 0 H TYR A 26 1.746 -13.714 -35.097 1.00 14.54 H new ATOM 0 HA TYR A 26 2.768 -15.092 -37.400 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.036 -16.162 -35.299 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.376 -15.858 -34.826 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.186 -17.601 -37.630 1.00 43.44 H new ATOM 0 HD2 TYR A 26 -0.045 -17.703 -34.853 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.543 -19.820 -38.461 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.687 -19.923 -35.679 1.00 1.42 H new ATOM 0 HH TYR A 26 1.337 -21.781 -37.752 1.00 2.15 H new ATOM 220 N ASP A 27 0.755 -15.915 -38.663 1.00 73.02 N ATOM 221 CA ASP A 27 -0.387 -16.164 -39.536 1.00 4.15 C ATOM 222 C ASP A 27 -0.441 -17.630 -39.954 1.00 35.32 C ATOM 223 O ASP A 27 0.272 -18.051 -40.866 1.00 41.34 O ATOM 224 CB ASP A 27 -0.313 -15.269 -40.774 1.00 31.34 C ATOM 225 CG ASP A 27 -1.231 -14.067 -40.674 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.465 -14.261 -40.663 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.717 -12.930 -40.607 1.00 24.34 O ATOM 0 H ASP A 27 1.629 -16.331 -38.983 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.296 -15.930 -38.982 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.713 -14.928 -40.912 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.577 -15.852 -41.657 1.00 31.34 H new ATOM 232 N CYS A 28 -1.289 -18.400 -39.283 1.00 72.43 N ATOM 233 CA CYS A 28 -1.434 -19.820 -39.583 1.00 42.21 C ATOM 234 C CYS A 28 -1.834 -20.029 -41.040 1.00 42.24 C ATOM 235 O CYS A 28 -1.635 -21.105 -41.602 1.00 13.44 O ATOM 236 CB CYS A 28 -2.476 -20.454 -38.660 1.00 63.42 C ATOM 237 SG CYS A 28 -2.574 -22.255 -38.785 1.00 43.22 S ATOM 0 H CYS A 28 -1.887 -18.065 -38.527 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.471 -20.302 -39.416 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.245 -20.184 -37.629 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -3.454 -20.031 -38.889 1.00 63.42 H new ATOM 0 HG CYS A 28 -2.220 -22.627 -39.979 1.00 43.22 H new ATOM 243 N TYR A 29 -2.403 -18.992 -41.646 1.00 21.53 N ATOM 244 CA TYR A 29 -2.836 -19.063 -43.037 1.00 33.20 C ATOM 245 C TYR A 29 -1.712 -19.579 -43.931 1.00 53.22 C ATOM 246 O TYR A 29 -1.892 -20.539 -44.682 1.00 74.22 O ATOM 247 CB TYR A 29 -3.296 -17.686 -43.520 1.00 74.22 C ATOM 248 CG TYR A 29 -4.704 -17.678 -44.070 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.801 -17.572 -43.224 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.937 -17.775 -45.437 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.090 -17.565 -43.723 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.223 -17.767 -45.944 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.295 -17.662 -45.083 1.00 14.31 C ATOM 254 OH TYR A 29 -8.577 -17.654 -45.584 1.00 20.23 O ATOM 0 H TYR A 29 -2.575 -18.093 -41.196 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.672 -19.760 -43.097 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.234 -16.980 -42.692 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.611 -17.333 -44.291 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.644 -17.494 -42.158 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.100 -17.858 -46.114 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.932 -17.484 -43.051 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.387 -17.843 -47.009 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.547 -17.729 -46.561 1.00 20.23 H new ATOM 264 N LEU A 30 -0.553 -18.934 -43.846 1.00 4.24 N ATOM 265 CA LEU A 30 0.601 -19.327 -44.647 1.00 14.30 C ATOM 266 C LEU A 30 1.792 -19.662 -43.755 1.00 30.32 C ATOM 267 O LEU A 30 2.929 -19.725 -44.222 1.00 44.31 O ATOM 268 CB LEU A 30 0.977 -18.207 -45.620 1.00 14.34 C ATOM 269 CG LEU A 30 -0.150 -17.695 -46.519 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.388 -16.686 -47.523 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.829 -18.852 -47.235 1.00 31.10 C ATOM 0 H LEU A 30 -0.388 -18.137 -43.231 1.00 4.24 H new ATOM 0 HA LEU A 30 0.333 -20.218 -45.215 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.366 -17.367 -45.044 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.789 -18.561 -46.255 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.891 -17.197 -45.894 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.426 -16.332 -48.155 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.828 -15.842 -46.991 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.149 -17.160 -48.143 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.628 -18.469 -47.870 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.099 -19.379 -47.849 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.248 -19.539 -46.500 1.00 31.10 H new ATOM 283 N GLN A 31 1.523 -19.879 -42.473 1.00 30.13 N ATOM 284 CA GLN A 31 2.573 -20.210 -41.517 1.00 62.14 C ATOM 285 C GLN A 31 3.717 -19.205 -41.595 1.00 23.35 C ATOM 286 O GLN A 31 4.887 -19.584 -41.651 1.00 45.25 O ATOM 287 CB GLN A 31 3.101 -21.623 -41.776 1.00 64.41 C ATOM 288 CG GLN A 31 2.126 -22.719 -41.380 1.00 15.13 C ATOM 289 CD GLN A 31 1.730 -22.648 -39.917 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.496 -22.175 -39.078 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.529 -23.120 -39.605 1.00 32.40 N ATOM 0 H GLN A 31 0.587 -19.832 -42.071 1.00 30.13 H new ATOM 0 HA GLN A 31 2.144 -20.168 -40.516 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.338 -21.725 -42.835 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.032 -21.760 -41.226 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.232 -22.645 -41.999 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.575 -23.691 -41.584 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.073 -23.503 -40.333 1.00 32.40 H new ATOM 0 HE22 GLN A 31 0.209 -23.099 -38.637 1.00 32.40 H new ATOM 300 N ARG A 32 3.371 -17.922 -41.601 1.00 62.41 N ATOM 301 CA ARG A 32 4.369 -16.862 -41.675 1.00 24.12 C ATOM 302 C ARG A 32 4.293 -15.956 -40.449 1.00 22.40 C ATOM 303 O ARG A 32 3.261 -15.887 -39.780 1.00 34.44 O ATOM 304 CB ARG A 32 4.172 -16.034 -42.946 1.00 34.23 C ATOM 305 CG ARG A 32 2.999 -15.070 -42.870 1.00 2.22 C ATOM 306 CD ARG A 32 2.474 -14.720 -44.253 1.00 13.30 C ATOM 307 NE ARG A 32 3.423 -13.904 -45.007 1.00 43.31 N ATOM 308 CZ ARG A 32 3.544 -12.590 -44.858 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.781 -11.946 -43.986 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.430 -11.918 -45.581 1.00 70.13 N ATOM 0 H ARG A 32 2.407 -17.591 -41.556 1.00 62.41 H new ATOM 0 HA ARG A 32 5.354 -17.327 -41.701 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.083 -15.470 -43.146 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.023 -16.708 -43.789 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.199 -15.515 -42.278 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.308 -14.160 -42.356 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.265 -15.637 -44.805 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.530 -14.184 -44.158 1.00 13.30 H new ATOM 0 HE ARG A 32 4.026 -14.369 -45.685 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.099 -12.460 -43.428 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.876 -10.937 -43.873 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.019 -12.411 -46.252 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.522 -10.909 -45.466 1.00 70.13 H new ATOM 324 N ALA A 33 5.390 -15.267 -40.159 1.00 72.40 N ATOM 325 CA ALA A 33 5.447 -14.365 -39.015 1.00 21.14 C ATOM 326 C ALA A 33 6.062 -13.024 -39.402 1.00 52.21 C ATOM 327 O ALA A 33 7.084 -12.972 -40.087 1.00 45.10 O ATOM 328 CB ALA A 33 6.236 -15.001 -37.880 1.00 72.44 C ATOM 0 H ALA A 33 6.253 -15.316 -40.701 1.00 72.40 H new ATOM 0 HA ALA A 33 4.427 -14.183 -38.677 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.270 -14.316 -37.033 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.753 -15.930 -37.577 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.251 -15.213 -38.217 1.00 72.44 H new ATOM 334 N THR A 34 5.432 -11.940 -38.960 1.00 23.15 N ATOM 335 CA THR A 34 5.916 -10.599 -39.262 1.00 33.41 C ATOM 336 C THR A 34 6.332 -9.866 -37.991 1.00 5.30 C ATOM 337 O THR A 34 5.494 -9.539 -37.150 1.00 54.04 O ATOM 338 CB THR A 34 4.845 -9.767 -39.994 1.00 43.13 C ATOM 339 OG1 THR A 34 3.663 -10.552 -40.188 1.00 65.22 O ATOM 340 CG2 THR A 34 5.364 -9.281 -41.339 1.00 71.24 C ATOM 0 H THR A 34 4.585 -11.965 -38.392 1.00 23.15 H new ATOM 0 HA THR A 34 6.783 -10.714 -39.912 1.00 33.41 H new ATOM 0 HB THR A 34 4.607 -8.899 -39.379 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.987 -10.016 -40.652 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.591 -8.696 -41.838 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.247 -8.660 -41.186 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.627 -10.138 -41.959 1.00 71.24 H new ATOM 348 N CYS A 35 7.629 -9.610 -37.861 1.00 73.14 N ATOM 349 CA CYS A 35 8.156 -8.914 -36.691 1.00 75.31 C ATOM 350 C CYS A 35 7.526 -7.532 -36.551 1.00 1.03 C ATOM 351 O CYS A 35 7.505 -6.749 -37.500 1.00 30.33 O ATOM 352 CB CYS A 35 9.677 -8.787 -36.791 1.00 1.31 C ATOM 353 SG CYS A 35 10.452 -8.040 -35.338 1.00 73.42 S ATOM 0 H CYS A 35 8.334 -9.873 -38.549 1.00 73.14 H new ATOM 0 HA CYS A 35 7.904 -9.499 -35.806 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.104 -9.777 -36.949 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.924 -8.190 -37.669 1.00 1.31 H new ATOM 0 HG CYS A 35 11.714 -8.350 -35.312 1.00 73.42 H new ATOM 359 N LYS A 36 7.013 -7.240 -35.361 1.00 32.33 N ATOM 360 CA LYS A 36 6.382 -5.953 -35.095 1.00 1.23 C ATOM 361 C LYS A 36 7.430 -4.883 -34.805 1.00 72.43 C ATOM 362 O LYS A 36 7.194 -3.695 -35.022 1.00 75.23 O ATOM 363 CB LYS A 36 5.417 -6.070 -33.913 1.00 33.23 C ATOM 364 CG LYS A 36 4.142 -6.829 -34.241 1.00 74.31 C ATOM 365 CD LYS A 36 3.201 -5.996 -35.094 1.00 42.52 C ATOM 366 CE LYS A 36 2.773 -6.746 -36.347 1.00 43.52 C ATOM 367 NZ LYS A 36 2.480 -5.818 -37.474 1.00 24.20 N ATOM 0 H LYS A 36 7.022 -7.878 -34.565 1.00 32.33 H new ATOM 0 HA LYS A 36 5.824 -5.659 -35.984 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.925 -6.569 -33.088 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.156 -5.070 -33.568 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.391 -7.751 -34.767 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.640 -7.115 -33.317 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.320 -5.728 -34.510 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.692 -5.065 -35.376 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.561 -7.439 -36.642 1.00 43.52 H new ATOM 0 HE3 LYS A 36 1.888 -7.343 -36.129 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 2.192 -6.366 -38.309 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.711 -5.173 -37.201 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 3.332 -5.266 -37.699 1.00 24.20 H new ATOM 381 N ARG A 37 8.587 -5.313 -34.313 1.00 23.51 N ATOM 382 CA ARG A 37 9.671 -4.391 -33.994 1.00 24.52 C ATOM 383 C ARG A 37 9.978 -3.481 -35.180 1.00 41.40 C ATOM 384 O ARG A 37 10.390 -3.948 -36.242 1.00 10.41 O ATOM 385 CB ARG A 37 10.927 -5.166 -33.593 1.00 54.40 C ATOM 386 CG ARG A 37 11.835 -4.406 -32.640 1.00 3.43 C ATOM 387 CD ARG A 37 12.286 -5.281 -31.482 1.00 15.42 C ATOM 388 NE ARG A 37 11.697 -4.860 -30.215 1.00 74.32 N ATOM 389 CZ ARG A 37 12.199 -5.181 -29.028 1.00 41.30 C ATOM 390 NH1 ARG A 37 13.294 -5.925 -28.947 1.00 71.50 N ATOM 391 NH2 ARG A 37 11.605 -4.760 -27.918 1.00 51.00 N ATOM 0 H ARG A 37 8.798 -6.293 -34.127 1.00 23.51 H new ATOM 0 HA ARG A 37 9.352 -3.771 -33.156 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.630 -6.105 -33.127 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.489 -5.420 -34.492 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.707 -4.040 -33.181 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.309 -3.533 -32.254 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.012 -6.317 -31.682 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.373 -5.248 -31.405 1.00 15.42 H new ATOM 0 HE ARG A 37 10.853 -4.288 -30.242 1.00 74.32 H new ATOM 0 HH11 ARG A 37 13.752 -6.252 -29.797 1.00 71.50 H new ATOM 0 HH12 ARG A 37 13.678 -6.170 -28.034 1.00 71.50 H new ATOM 0 HH21 ARG A 37 10.762 -4.189 -27.976 1.00 51.00 H new ATOM 0 HH22 ARG A 37 11.992 -5.007 -27.007 1.00 51.00 H new ATOM 405 N GLU A 38 9.774 -2.181 -34.990 1.00 11.22 N ATOM 406 CA GLU A 38 10.029 -1.208 -36.045 1.00 72.42 C ATOM 407 C GLU A 38 11.434 -1.379 -36.617 1.00 51.14 C ATOM 408 O GLU A 38 11.661 -1.166 -37.808 1.00 12.24 O ATOM 409 CB GLU A 38 9.855 0.215 -35.510 1.00 2.35 C ATOM 410 CG GLU A 38 9.370 1.205 -36.556 1.00 42.51 C ATOM 411 CD GLU A 38 7.865 1.165 -36.745 1.00 73.45 C ATOM 412 OE1 GLU A 38 7.137 1.366 -35.751 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.418 0.932 -37.888 1.00 1.51 O ATOM 0 H GLU A 38 9.434 -1.778 -34.117 1.00 11.22 H new ATOM 0 HA GLU A 38 9.307 -1.380 -36.843 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.146 0.198 -34.682 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.807 0.562 -35.108 1.00 2.35 H new ATOM 0 HG2 GLU A 38 9.669 2.212 -36.264 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.858 0.991 -37.507 1.00 42.51 H new ATOM 420 N GLY A 39 12.373 -1.763 -35.758 1.00 41.14 N ATOM 421 CA GLY A 39 13.744 -1.956 -36.195 1.00 53.24 C ATOM 422 C GLY A 39 13.874 -3.063 -37.223 1.00 45.11 C ATOM 423 O GLY A 39 14.707 -2.985 -38.126 1.00 31.14 O ATOM 0 H GLY A 39 12.209 -1.944 -34.768 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.122 -1.025 -36.618 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.368 -2.190 -35.332 1.00 53.24 H new ATOM 427 N CYS A 40 13.051 -4.097 -37.084 1.00 64.25 N ATOM 428 CA CYS A 40 13.080 -5.225 -38.008 1.00 15.44 C ATOM 429 C CYS A 40 11.986 -5.094 -39.062 1.00 64.11 C ATOM 430 O CYS A 40 12.250 -4.701 -40.199 1.00 5.04 O ATOM 431 CB CYS A 40 12.912 -6.540 -37.243 1.00 52.50 C ATOM 432 SG CYS A 40 14.465 -7.407 -36.918 1.00 3.34 S ATOM 0 H CYS A 40 12.356 -4.177 -36.341 1.00 64.25 H new ATOM 0 HA CYS A 40 14.046 -5.225 -38.512 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.417 -6.335 -36.294 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.253 -7.197 -37.811 1.00 52.50 H new ATOM 0 HG CYS A 40 14.395 -8.616 -37.392 1.00 3.34 H new ATOM 438 N GLY A 41 10.758 -5.427 -38.679 1.00 63.34 N ATOM 439 CA GLY A 41 9.643 -5.341 -39.604 1.00 1.13 C ATOM 440 C GLY A 41 9.936 -6.015 -40.930 1.00 72.40 C ATOM 441 O GLY A 41 10.007 -5.357 -41.968 1.00 30.33 O ATOM 0 H GLY A 41 10.515 -5.755 -37.744 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.764 -5.801 -39.152 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.400 -4.293 -39.779 1.00 1.13 H new ATOM 445 N PHE A 42 10.108 -7.333 -40.896 1.00 73.22 N ATOM 446 CA PHE A 42 10.398 -8.096 -42.104 1.00 70.21 C ATOM 447 C PHE A 42 9.529 -9.349 -42.176 1.00 50.02 C ATOM 448 O PHE A 42 9.128 -9.901 -41.151 1.00 63.35 O ATOM 449 CB PHE A 42 11.877 -8.487 -42.144 1.00 1.45 C ATOM 450 CG PHE A 42 12.262 -9.489 -41.093 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.192 -9.165 -39.749 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.693 -10.756 -41.452 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.545 -10.085 -38.780 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.047 -11.681 -40.488 1.00 1.23 C ATOM 455 CZ PHE A 42 12.974 -11.345 -39.151 1.00 63.12 C ATOM 0 H PHE A 42 10.052 -7.894 -40.046 1.00 73.22 H new ATOM 0 HA PHE A 42 10.172 -7.466 -42.964 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.110 -8.896 -43.127 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.485 -7.591 -42.020 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.857 -8.181 -39.454 1.00 43.14 H new ATOM 0 HD2 PHE A 42 12.753 -11.024 -42.497 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.486 -9.820 -37.735 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.380 -12.666 -40.780 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.252 -12.066 -38.396 1.00 63.12 H new ATOM 465 N ASP A 43 9.240 -9.792 -43.395 1.00 10.15 N ATOM 466 CA ASP A 43 8.419 -10.979 -43.603 1.00 22.42 C ATOM 467 C ASP A 43 9.280 -12.237 -43.633 1.00 12.33 C ATOM 468 O ASP A 43 10.389 -12.230 -44.169 1.00 53.25 O ATOM 469 CB ASP A 43 7.629 -10.856 -44.908 1.00 53.24 C ATOM 470 CG ASP A 43 8.480 -11.144 -46.128 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.606 -10.612 -46.206 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.018 -11.901 -47.008 1.00 54.03 O ATOM 0 H ASP A 43 9.562 -9.347 -44.254 1.00 10.15 H new ATOM 0 HA ASP A 43 7.721 -11.058 -42.770 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.786 -11.546 -44.885 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.216 -9.850 -44.986 1.00 53.24 H new ATOM 477 N TYR A 44 8.764 -13.314 -43.051 1.00 2.32 N ATOM 478 CA TYR A 44 9.487 -14.579 -43.007 1.00 44.10 C ATOM 479 C TYR A 44 8.585 -15.706 -42.513 1.00 75.24 C ATOM 480 O TYR A 44 7.600 -15.466 -41.813 1.00 34.10 O ATOM 481 CB TYR A 44 10.714 -14.459 -42.101 1.00 33.51 C ATOM 482 CG TYR A 44 10.380 -14.065 -40.679 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.051 -12.754 -40.360 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.392 -15.005 -39.656 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.747 -12.389 -39.063 1.00 41.44 C ATOM 486 CE2 TYR A 44 10.088 -14.650 -38.357 1.00 42.45 C ATOM 487 CZ TYR A 44 9.766 -13.342 -38.064 1.00 43.31 C ATOM 488 OH TYR A 44 9.461 -12.982 -36.772 1.00 24.35 O ATOM 0 H TYR A 44 7.848 -13.336 -42.603 1.00 2.32 H new ATOM 0 HA TYR A 44 9.813 -14.816 -44.020 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.242 -15.412 -42.091 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.396 -13.721 -42.523 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.033 -12.007 -41.140 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.643 -16.031 -39.881 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.496 -11.364 -38.832 1.00 41.44 H new ATOM 0 HE2 TYR A 44 10.102 -15.394 -37.574 1.00 42.45 H new ATOM 0 HH TYR A 44 9.519 -13.769 -36.191 1.00 24.35 H new ATOM 498 N CYS A 45 8.929 -16.936 -42.881 1.00 24.21 N ATOM 499 CA CYS A 45 8.151 -18.100 -42.477 1.00 33.24 C ATOM 500 C CYS A 45 8.458 -18.484 -41.034 1.00 42.22 C ATOM 501 O CYS A 45 9.596 -18.369 -40.576 1.00 42.24 O ATOM 502 CB CYS A 45 8.442 -19.282 -43.404 1.00 65.31 C ATOM 503 SG CYS A 45 6.961 -20.095 -44.049 1.00 72.22 S ATOM 0 H CYS A 45 9.742 -17.152 -43.458 1.00 24.21 H new ATOM 0 HA CYS A 45 7.094 -17.842 -42.549 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.046 -18.933 -44.242 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.040 -20.016 -42.863 1.00 65.31 H new ATOM 0 HG CYS A 45 5.995 -19.986 -43.186 1.00 72.22 H new ATOM 509 N THR A 46 7.435 -18.941 -40.317 1.00 45.13 N ATOM 510 CA THR A 46 7.595 -19.339 -38.924 1.00 53.23 C ATOM 511 C THR A 46 7.973 -20.812 -38.813 1.00 75.43 C ATOM 512 O THR A 46 8.341 -21.290 -37.740 1.00 12.30 O ATOM 513 CB THR A 46 6.305 -19.090 -38.117 1.00 33.02 C ATOM 514 OG1 THR A 46 6.465 -19.571 -36.778 1.00 50.32 O ATOM 515 CG2 THR A 46 5.117 -19.780 -38.771 1.00 60.34 C ATOM 0 H THR A 46 6.487 -19.044 -40.679 1.00 45.13 H new ATOM 0 HA THR A 46 8.398 -18.728 -38.511 1.00 53.23 H new ATOM 0 HB THR A 46 6.116 -18.017 -38.097 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.187 -20.234 -36.752 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.218 -19.591 -38.184 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.981 -19.391 -39.780 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.300 -20.853 -38.818 1.00 60.34 H new ATOM 523 N LYS A 47 7.882 -21.527 -39.929 1.00 73.01 N ATOM 524 CA LYS A 47 8.217 -22.946 -39.959 1.00 3.20 C ATOM 525 C LYS A 47 9.727 -23.149 -39.879 1.00 40.13 C ATOM 526 O LYS A 47 10.249 -23.597 -38.858 1.00 32.23 O ATOM 527 CB LYS A 47 7.671 -23.593 -41.234 1.00 12.33 C ATOM 528 CG LYS A 47 6.154 -23.616 -41.302 1.00 54.30 C ATOM 529 CD LYS A 47 5.574 -24.722 -40.437 1.00 42.31 C ATOM 530 CE LYS A 47 5.182 -24.206 -39.062 1.00 5.03 C ATOM 531 NZ LYS A 47 4.110 -25.035 -38.443 1.00 41.35 N ATOM 0 H LYS A 47 7.579 -21.147 -40.826 1.00 73.01 H new ATOM 0 HA LYS A 47 7.757 -23.422 -39.093 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.057 -23.054 -42.099 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.045 -24.615 -41.302 1.00 12.33 H new ATOM 0 HG2 LYS A 47 5.760 -22.653 -40.976 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.837 -23.757 -42.335 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.700 -25.150 -40.929 1.00 42.31 H new ATOM 0 HD3 LYS A 47 6.305 -25.524 -40.331 1.00 42.31 H new ATOM 0 HE2 LYS A 47 6.058 -24.201 -38.413 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.841 -23.174 -39.145 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.871 -24.651 -37.507 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 3.265 -25.020 -39.050 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 4.444 -26.014 -38.340 1.00 41.35 H new ATOM 545 N CYS A 48 10.422 -22.818 -40.962 1.00 22.31 N ATOM 546 CA CYS A 48 11.872 -22.965 -41.014 1.00 44.21 C ATOM 547 C CYS A 48 12.564 -21.739 -40.425 1.00 62.21 C ATOM 548 O CYS A 48 13.787 -21.715 -40.276 1.00 41.41 O ATOM 549 CB CYS A 48 12.333 -23.182 -42.457 1.00 21.14 C ATOM 550 SG CYS A 48 11.932 -21.816 -43.572 1.00 44.03 S ATOM 0 H CYS A 48 10.005 -22.446 -41.815 1.00 22.31 H new ATOM 0 HA CYS A 48 12.146 -23.836 -40.418 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.412 -23.337 -42.463 1.00 21.14 H new ATOM 0 HB3 CYS A 48 11.877 -24.095 -42.840 1.00 21.14 H new ATOM 0 HG CYS A 48 12.145 -22.182 -44.801 1.00 44.03 H new ATOM 556 N LEU A 49 11.775 -20.723 -40.094 1.00 50.22 N ATOM 557 CA LEU A 49 12.311 -19.493 -39.523 1.00 13.21 C ATOM 558 C LEU A 49 13.350 -18.870 -40.449 1.00 25.14 C ATOM 559 O LEU A 49 14.454 -18.531 -40.020 1.00 12.53 O ATOM 560 CB LEU A 49 12.934 -19.772 -38.153 1.00 40.10 C ATOM 561 CG LEU A 49 11.956 -19.899 -36.985 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.703 -20.198 -35.694 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.127 -18.631 -36.842 1.00 44.23 C ATOM 0 H LEU A 49 10.762 -20.727 -40.211 1.00 50.22 H new ATOM 0 HA LEU A 49 11.488 -18.788 -39.404 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.511 -20.694 -38.220 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.638 -18.971 -37.926 1.00 40.10 H new ATOM 0 HG LEU A 49 11.280 -20.729 -37.191 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.991 -20.285 -34.873 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.251 -21.134 -35.799 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.403 -19.389 -35.483 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.437 -18.740 -36.006 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.787 -17.783 -36.659 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.562 -18.460 -37.759 1.00 44.23 H new ATOM 575 N CYS A 50 12.990 -18.721 -41.719 1.00 33.02 N ATOM 576 CA CYS A 50 13.890 -18.138 -42.706 1.00 23.04 C ATOM 577 C CYS A 50 13.135 -17.205 -43.647 1.00 52.34 C ATOM 578 O CYS A 50 11.922 -17.039 -43.531 1.00 11.33 O ATOM 579 CB CYS A 50 14.585 -19.239 -43.508 1.00 4.21 C ATOM 580 SG CYS A 50 15.540 -20.397 -42.500 1.00 43.42 S ATOM 0 H CYS A 50 12.080 -18.996 -42.089 1.00 33.02 H new ATOM 0 HA CYS A 50 14.643 -17.556 -42.175 1.00 23.04 H new ATOM 0 HB2 CYS A 50 13.833 -19.796 -44.067 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.249 -18.777 -44.239 1.00 4.21 H new ATOM 0 HG CYS A 50 14.771 -20.917 -41.590 1.00 43.42 H new ATOM 586 N ASN A 51 13.863 -16.598 -44.580 1.00 4.31 N ATOM 587 CA ASN A 51 13.261 -15.680 -45.541 1.00 50.42 C ATOM 588 C ASN A 51 12.057 -16.320 -46.224 1.00 63.31 C ATOM 589 O ASN A 51 12.135 -17.444 -46.720 1.00 45.33 O ATOM 590 CB ASN A 51 14.292 -15.259 -46.589 1.00 31.11 C ATOM 591 CG ASN A 51 15.620 -14.870 -45.970 1.00 63.22 C ATOM 592 OD1 ASN A 51 16.678 -15.325 -46.407 1.00 61.02 O ATOM 593 ND2 ASN A 51 15.572 -14.025 -44.948 1.00 73.32 N ATOM 0 H ASN A 51 14.869 -16.725 -44.691 1.00 4.31 H new ATOM 0 HA ASN A 51 12.922 -14.797 -44.999 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.448 -16.078 -47.291 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.901 -14.418 -47.162 1.00 31.11 H new ATOM 0 HD21 ASN A 51 16.434 -13.727 -44.491 1.00 73.32 H new ATOM 0 HD22 ASN A 51 14.673 -13.673 -44.619 1.00 73.32 H new ATOM 600 N TYR A 52 10.942 -15.596 -46.245 1.00 10.21 N ATOM 601 CA TYR A 52 9.720 -16.094 -46.866 1.00 3.30 C ATOM 602 C TYR A 52 9.908 -16.278 -48.368 1.00 11.34 C ATOM 603 O TYR A 52 10.816 -15.701 -48.968 1.00 43.52 O ATOM 604 CB TYR A 52 8.561 -15.132 -46.600 1.00 62.00 C ATOM 605 CG TYR A 52 7.206 -15.703 -46.957 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.522 -16.527 -46.071 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.613 -15.419 -48.180 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.286 -17.052 -46.394 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.375 -15.938 -48.511 1.00 40.11 C ATOM 610 CZ TYR A 52 4.716 -16.753 -47.614 1.00 10.14 C ATOM 611 OH TYR A 52 3.485 -17.273 -47.941 1.00 44.14 O ATOM 0 H TYR A 52 10.860 -14.664 -45.840 1.00 10.21 H new ATOM 0 HA TYR A 52 9.488 -17.064 -46.426 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.563 -14.856 -45.545 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.722 -14.216 -47.169 1.00 62.00 H new ATOM 0 HD1 TYR A 52 6.964 -16.761 -45.114 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.127 -14.782 -48.884 1.00 40.52 H new ATOM 0 HE1 TYR A 52 4.769 -17.693 -45.695 1.00 43.41 H new ATOM 0 HE2 TYR A 52 4.927 -15.707 -49.466 1.00 40.11 H new ATOM 0 HH TYR A 52 3.226 -16.964 -48.834 1.00 44.14 H new ATOM 621 N HIS A 53 9.042 -17.086 -48.973 1.00 4.35 N ATOM 622 CA HIS A 53 9.110 -17.346 -50.406 1.00 64.30 C ATOM 623 C HIS A 53 8.609 -16.144 -51.201 1.00 15.24 C ATOM 624 O HIS A 53 7.503 -16.161 -51.742 1.00 43.01 O ATOM 625 CB HIS A 53 8.288 -18.585 -50.760 1.00 71.52 C ATOM 626 CG HIS A 53 8.596 -19.774 -49.904 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.340 -20.848 -50.345 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.259 -20.054 -48.622 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.445 -21.737 -49.374 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.798 -21.279 -48.317 1.00 3.24 N ATOM 0 H HIS A 53 8.285 -17.572 -48.492 1.00 4.35 H new ATOM 0 HA HIS A 53 10.153 -17.524 -50.669 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.228 -18.346 -50.668 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.467 -18.843 -51.804 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.675 -19.429 -47.962 1.00 32.41 H new ATOM 0 HE1 HIS A 53 9.971 -22.679 -49.434 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.713 -21.758 -47.420 1.00 3.24 H new ATOM 638 N THR A 54 9.429 -15.099 -51.266 1.00 13.33 N ATOM 639 CA THR A 54 9.068 -13.889 -51.992 1.00 44.32 C ATOM 640 C THR A 54 9.760 -13.835 -53.349 1.00 72.52 C ATOM 641 O THR A 54 9.132 -14.047 -54.387 1.00 50.04 O ATOM 642 CB THR A 54 9.433 -12.624 -51.192 1.00 14.14 C ATOM 643 OG1 THR A 54 10.773 -12.725 -50.698 1.00 5.42 O ATOM 644 CG2 THR A 54 8.472 -12.423 -50.029 1.00 10.02 C ATOM 0 H THR A 54 10.348 -15.067 -50.824 1.00 13.33 H new ATOM 0 HA THR A 54 7.988 -13.919 -52.139 1.00 44.32 H new ATOM 0 HB THR A 54 9.357 -11.765 -51.859 1.00 14.14 H new ATOM 0 HG1 THR A 54 10.997 -11.916 -50.192 1.00 5.42 H new ATOM 0 HG21 THR A 54 8.750 -11.524 -49.479 1.00 10.02 H new ATOM 0 HG22 THR A 54 7.457 -12.316 -50.410 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.521 -13.285 -49.364 1.00 10.02 H new ATOM 652 N THR A 55 11.058 -13.550 -53.336 1.00 70.34 N ATOM 653 CA THR A 55 11.836 -13.468 -54.566 1.00 74.04 C ATOM 654 C THR A 55 13.112 -14.297 -54.466 1.00 72.22 C ATOM 655 O THR A 55 13.498 -14.979 -55.415 1.00 51.52 O ATOM 656 CB THR A 55 12.209 -12.011 -54.899 1.00 42.12 C ATOM 657 OG1 THR A 55 13.094 -11.976 -56.023 1.00 45.20 O ATOM 658 CG2 THR A 55 12.868 -11.336 -53.706 1.00 33.30 C ATOM 0 H THR A 55 11.593 -13.372 -52.486 1.00 70.34 H new ATOM 0 HA THR A 55 11.209 -13.866 -55.364 1.00 74.04 H new ATOM 0 HB THR A 55 11.294 -11.471 -55.142 1.00 42.12 H new ATOM 0 HG1 THR A 55 13.325 -11.046 -56.229 1.00 45.20 H new ATOM 0 HG21 THR A 55 13.123 -10.308 -53.964 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.180 -11.338 -52.861 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.775 -11.878 -53.437 1.00 33.30 H new ATOM 666 N LYS A 56 13.764 -14.234 -53.309 1.00 0.34 N ATOM 667 CA LYS A 56 14.996 -14.980 -53.085 1.00 21.35 C ATOM 668 C LYS A 56 14.703 -16.334 -52.446 1.00 34.14 C ATOM 669 O LYS A 56 13.597 -16.576 -51.962 1.00 30.41 O ATOM 670 CB LYS A 56 15.946 -14.178 -52.192 1.00 23.00 C ATOM 671 CG LYS A 56 16.593 -12.999 -52.897 1.00 4.20 C ATOM 672 CD LYS A 56 17.884 -13.404 -53.589 1.00 4.51 C ATOM 673 CE LYS A 56 18.775 -12.200 -53.855 1.00 33.14 C ATOM 674 NZ LYS A 56 19.367 -11.659 -52.600 1.00 51.13 N ATOM 0 H LYS A 56 13.459 -13.674 -52.513 1.00 0.34 H new ATOM 0 HA LYS A 56 15.471 -15.149 -54.052 1.00 21.35 H new ATOM 0 HB2 LYS A 56 15.395 -13.814 -51.324 1.00 23.00 H new ATOM 0 HB3 LYS A 56 16.727 -14.841 -51.819 1.00 23.00 H new ATOM 0 HG2 LYS A 56 15.900 -12.587 -53.630 1.00 4.20 H new ATOM 0 HG3 LYS A 56 16.799 -12.210 -52.174 1.00 4.20 H new ATOM 0 HD2 LYS A 56 18.419 -14.124 -52.970 1.00 4.51 H new ATOM 0 HD3 LYS A 56 17.653 -13.902 -54.531 1.00 4.51 H new ATOM 0 HE2 LYS A 56 19.574 -12.484 -54.540 1.00 33.14 H new ATOM 0 HE3 LYS A 56 18.194 -11.420 -54.348 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 20.183 -11.058 -52.832 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 18.654 -11.095 -52.095 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 19.678 -12.446 -51.995 1.00 51.13 H new ATOM 688 N ASP A 57 15.701 -17.211 -52.447 1.00 34.30 N ATOM 689 CA ASP A 57 15.550 -18.540 -51.864 1.00 4.32 C ATOM 690 C ASP A 57 15.009 -18.452 -50.441 1.00 71.11 C ATOM 691 O ASP A 57 15.458 -17.626 -49.645 1.00 21.13 O ATOM 692 CB ASP A 57 16.891 -19.276 -51.869 1.00 1.12 C ATOM 693 CG ASP A 57 17.533 -19.301 -53.241 1.00 14.23 C ATOM 694 OD1 ASP A 57 16.864 -19.737 -54.202 1.00 44.13 O ATOM 695 OD2 ASP A 57 18.705 -18.885 -53.356 1.00 70.23 O ATOM 0 H ASP A 57 16.622 -17.026 -52.844 1.00 34.30 H new ATOM 0 HA ASP A 57 14.835 -19.097 -52.470 1.00 4.32 H new ATOM 0 HB2 ASP A 57 17.568 -18.795 -51.163 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.742 -20.299 -51.522 1.00 1.12 H new ATOM 700 N CYS A 58 14.041 -19.306 -50.128 1.00 21.21 N ATOM 701 CA CYS A 58 13.436 -19.324 -48.801 1.00 3.22 C ATOM 702 C CYS A 58 14.506 -19.418 -47.717 1.00 54.11 C ATOM 703 O CYS A 58 14.371 -18.831 -46.644 1.00 75.20 O ATOM 704 CB CYS A 58 12.463 -20.497 -48.676 1.00 64.10 C ATOM 705 SG CYS A 58 11.781 -20.717 -47.016 1.00 23.34 S ATOM 0 H CYS A 58 13.658 -19.995 -50.775 1.00 21.21 H new ATOM 0 HA CYS A 58 12.888 -18.391 -48.666 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.642 -20.350 -49.378 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.975 -21.413 -48.971 1.00 64.10 H new ATOM 0 HG CYS A 58 10.506 -20.956 -47.099 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.381 -8.820 -34.205 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.262 -21.935 -45.392 1.00 51.10 ZN