USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 442 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 0.6 K(o=1.3,f=-1.9) USER MOD Set 1.2: A 62 TYR OH : rot -27:sc= 0.67 USER MOD Set 1.3: A 66 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 24 GLN : amide:sc= 0.192 K(o=1.6,f=0.87) USER MOD Set 2.2: A 29 SER OG : rot -144:sc= 1.44 USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= 0.735 (180deg=0.0938) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 1.2 (180deg=1) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 110:sc= -1.37 USER MOD Single : A 26 ASN : amide:sc= 1.12 K(o=1.1,f=-0.7) USER MOD Single : A 32 LYS NZ :NH3+ -149:sc= 0.801 (180deg=0.324) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0816 X(o=-0.082,f=-0.0053) USER MOD Single : A 38 MET CE :methyl -154:sc= -0.362 (180deg=-1.2!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00158 USER MOD Single : A 47 THR OG1 : rot -67:sc= 1.19 USER MOD Single : A 48 THR OG1 : rot 170:sc= -0.692 USER MOD Single : A 54 SER OG : rot 180:sc= 0.022 USER MOD Single : A 57 TYR OH : rot -169:sc= 0.157 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.882 3.693 5.260 1.00 1.63 N ATOM 2 CA GLY A 7 -19.096 2.644 5.886 1.00 1.22 C ATOM 3 C GLY A 7 -17.686 3.103 6.201 1.00 1.06 C ATOM 4 O GLY A 7 -17.485 4.215 6.692 1.00 1.31 O ATOM 0 HA2 GLY A 7 -19.587 2.323 6.805 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.056 1.778 5.226 1.00 1.22 H new ATOM 8 N ALA A 8 -16.711 2.256 5.910 1.00 0.78 N ATOM 9 CA ALA A 8 -15.312 2.592 6.122 1.00 0.71 C ATOM 10 C ALA A 8 -14.740 3.223 4.860 1.00 0.62 C ATOM 11 O ALA A 8 -15.437 3.343 3.852 1.00 0.61 O ATOM 12 CB ALA A 8 -14.525 1.346 6.503 1.00 0.79 C ATOM 0 H ALA A 8 -16.865 1.325 5.524 1.00 0.78 H new ATOM 0 HA ALA A 8 -15.234 3.309 6.939 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.479 1.610 6.659 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.934 0.924 7.421 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.598 0.611 5.702 1.00 0.79 H new ATOM 18 N LYS A 9 -13.484 3.619 4.903 1.00 0.61 N ATOM 19 CA LYS A 9 -12.845 4.204 3.741 1.00 0.57 C ATOM 20 C LYS A 9 -11.549 3.476 3.453 1.00 0.52 C ATOM 21 O LYS A 9 -10.842 3.053 4.371 1.00 0.59 O ATOM 22 CB LYS A 9 -12.576 5.699 3.950 1.00 0.68 C ATOM 23 CG LYS A 9 -11.579 6.002 5.055 1.00 1.33 C ATOM 24 CD LYS A 9 -11.203 7.475 5.078 1.00 1.76 C ATOM 25 CE LYS A 9 -10.500 7.905 3.795 1.00 1.79 C ATOM 26 NZ LYS A 9 -9.239 7.145 3.556 1.00 2.42 N ATOM 0 H LYS A 9 -12.887 3.547 5.727 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.517 4.101 2.889 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.208 6.125 3.017 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.518 6.198 4.178 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.004 5.719 6.018 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.682 5.399 4.913 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.101 8.076 5.218 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.553 7.670 5.931 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -11.173 7.762 2.950 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.275 8.970 3.847 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.542 7.765 3.095 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -8.858 6.811 4.464 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.436 6.329 2.942 1.00 2.42 H new ATOM 40 N CYS A 10 -11.258 3.310 2.176 1.00 0.45 N ATOM 41 CA CYS A 10 -10.016 2.687 1.755 1.00 0.43 C ATOM 42 C CYS A 10 -8.834 3.548 2.180 1.00 0.55 C ATOM 43 O CYS A 10 -8.844 4.768 2.002 1.00 0.63 O ATOM 44 CB CYS A 10 -10.024 2.514 0.239 1.00 0.39 C ATOM 45 SG CYS A 10 -8.676 1.499 -0.462 1.00 0.42 S ATOM 0 H CYS A 10 -11.867 3.599 1.410 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.922 1.709 2.226 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.975 2.068 -0.050 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.983 3.502 -0.219 1.00 0.39 H new ATOM 50 N GLY A 11 -7.850 2.911 2.788 1.00 0.61 N ATOM 51 CA GLY A 11 -6.621 3.591 3.137 1.00 0.74 C ATOM 52 C GLY A 11 -5.767 3.892 1.918 1.00 0.76 C ATOM 53 O GLY A 11 -4.826 4.688 1.989 1.00 0.91 O ATOM 0 H GLY A 11 -7.880 1.925 3.049 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.856 4.522 3.653 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -6.052 2.976 3.834 1.00 0.74 H new ATOM 57 N ALA A 12 -6.087 3.245 0.803 1.00 0.67 N ATOM 58 CA ALA A 12 -5.385 3.490 -0.450 1.00 0.75 C ATOM 59 C ALA A 12 -6.152 4.496 -1.300 1.00 0.75 C ATOM 60 O ALA A 12 -5.569 5.425 -1.867 1.00 0.94 O ATOM 61 CB ALA A 12 -5.184 2.191 -1.214 1.00 0.74 C ATOM 0 H ALA A 12 -6.828 2.547 0.742 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.404 3.907 -0.220 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.658 2.395 -2.147 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.596 1.501 -0.609 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.154 1.745 -1.434 1.00 0.74 H new ATOM 67 N CYS A 13 -7.460 4.307 -1.382 1.00 0.60 N ATOM 68 CA CYS A 13 -8.323 5.218 -2.116 1.00 0.62 C ATOM 69 C CYS A 13 -8.833 6.328 -1.203 1.00 0.65 C ATOM 70 O CYS A 13 -8.365 6.506 -0.080 1.00 0.77 O ATOM 71 CB CYS A 13 -9.534 4.464 -2.682 1.00 0.64 C ATOM 72 SG CYS A 13 -9.136 3.076 -3.790 1.00 0.57 S ATOM 0 H CYS A 13 -7.949 3.525 -0.946 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.737 5.649 -2.928 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.127 4.085 -1.850 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.161 5.172 -3.224 1.00 0.64 H new ATOM 77 N GLU A 14 -9.774 7.089 -1.726 1.00 0.67 N ATOM 78 CA GLU A 14 -10.582 7.997 -0.928 1.00 0.72 C ATOM 79 C GLU A 14 -12.014 7.498 -0.977 1.00 0.67 C ATOM 80 O GLU A 14 -12.939 8.112 -0.443 1.00 0.79 O ATOM 81 CB GLU A 14 -10.501 9.428 -1.461 1.00 0.86 C ATOM 82 CG GLU A 14 -11.080 9.576 -2.849 1.00 1.40 C ATOM 83 CD GLU A 14 -10.221 8.944 -3.924 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.294 9.617 -4.425 1.00 2.67 O ATOM 85 OE2 GLU A 14 -10.481 7.777 -4.287 1.00 2.73 O ATOM 0 H GLU A 14 -10.002 7.097 -2.720 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.212 8.016 0.097 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.031 10.094 -0.780 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -9.459 9.747 -1.472 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -12.071 9.123 -2.872 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -11.208 10.635 -3.071 1.00 1.40 H new ATOM 92 N LYS A 15 -12.163 6.356 -1.636 1.00 0.58 N ATOM 93 CA LYS A 15 -13.452 5.744 -1.879 1.00 0.57 C ATOM 94 C LYS A 15 -13.852 4.852 -0.713 1.00 0.51 C ATOM 95 O LYS A 15 -13.031 4.517 0.147 1.00 0.56 O ATOM 96 CB LYS A 15 -13.390 4.937 -3.179 1.00 0.59 C ATOM 97 CG LYS A 15 -12.944 5.775 -4.368 1.00 0.72 C ATOM 98 CD LYS A 15 -12.699 4.930 -5.606 1.00 1.27 C ATOM 99 CE LYS A 15 -12.256 5.788 -6.784 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.949 6.463 -6.539 1.00 2.39 N ATOM 0 H LYS A 15 -11.380 5.827 -2.019 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.207 6.524 -1.975 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.703 4.101 -3.051 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.373 4.513 -3.386 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.704 6.525 -4.587 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.031 6.312 -4.110 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -11.937 4.181 -5.392 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.610 4.392 -5.868 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.178 5.164 -7.675 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -13.018 6.541 -6.988 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.618 6.908 -7.419 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -11.066 7.191 -5.805 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.250 5.761 -6.222 1.00 2.39 H new ATOM 114 N THR A 16 -15.110 4.450 -0.711 1.00 0.51 N ATOM 115 CA THR A 16 -15.700 3.768 0.424 1.00 0.52 C ATOM 116 C THR A 16 -15.420 2.264 0.405 1.00 0.44 C ATOM 117 O THR A 16 -15.333 1.641 -0.659 1.00 0.43 O ATOM 118 CB THR A 16 -17.217 4.000 0.443 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.508 5.361 0.093 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.812 3.688 1.809 1.00 1.09 C ATOM 0 H THR A 16 -15.749 4.587 -1.494 1.00 0.51 H new ATOM 0 HA THR A 16 -15.243 4.183 1.322 1.00 0.52 H new ATOM 0 HB THR A 16 -17.666 3.326 -0.286 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.478 5.502 0.105 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.888 3.863 1.786 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.620 2.645 2.060 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.355 4.332 2.560 1.00 1.09 H new ATOM 128 N VAL A 17 -15.280 1.708 1.600 1.00 0.44 N ATOM 129 CA VAL A 17 -15.088 0.280 1.801 1.00 0.41 C ATOM 130 C VAL A 17 -16.179 -0.251 2.733 1.00 0.45 C ATOM 131 O VAL A 17 -16.468 0.356 3.766 1.00 0.53 O ATOM 132 CB VAL A 17 -13.688 -0.007 2.400 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.632 -1.380 3.051 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.620 0.096 1.334 1.00 0.45 C ATOM 0 H VAL A 17 -15.297 2.243 2.468 1.00 0.44 H new ATOM 0 HA VAL A 17 -15.154 -0.225 0.837 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.502 0.745 3.167 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.636 -1.548 3.461 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.368 -1.433 3.853 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.852 -2.145 2.306 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.645 -0.109 1.775 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.821 -0.629 0.546 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.623 1.101 0.912 1.00 0.45 H new ATOM 144 N TYR A 18 -16.795 -1.359 2.359 1.00 0.47 N ATOM 145 CA TYR A 18 -17.877 -1.927 3.144 1.00 0.56 C ATOM 146 C TYR A 18 -17.436 -3.248 3.770 1.00 0.58 C ATOM 147 O TYR A 18 -16.238 -3.526 3.846 1.00 0.60 O ATOM 148 CB TYR A 18 -19.117 -2.130 2.262 1.00 0.66 C ATOM 149 CG TYR A 18 -19.598 -0.860 1.585 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.112 -0.486 0.337 1.00 1.28 C ATOM 151 CD2 TYR A 18 -20.541 -0.039 2.194 1.00 1.23 C ATOM 152 CE1 TYR A 18 -19.551 0.670 -0.283 1.00 1.41 C ATOM 153 CE2 TYR A 18 -20.985 1.116 1.579 1.00 1.37 C ATOM 154 CZ TYR A 18 -20.470 1.473 0.341 1.00 1.14 C ATOM 155 OH TYR A 18 -20.928 2.617 -0.273 1.00 1.36 O ATOM 0 H TYR A 18 -16.564 -1.884 1.515 1.00 0.47 H new ATOM 0 HA TYR A 18 -18.134 -1.236 3.947 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.891 -2.875 1.499 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.924 -2.534 2.873 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -18.380 -1.108 -0.156 1.00 1.28 H new ATOM 0 HD2 TYR A 18 -20.933 -0.309 3.164 1.00 1.23 H new ATOM 0 HE1 TYR A 18 -19.170 0.939 -1.257 1.00 1.41 H new ATOM 0 HE2 TYR A 18 -21.728 1.736 2.059 1.00 1.37 H new ATOM 0 HH TYR A 18 -21.576 3.065 0.311 1.00 1.36 H new ATOM 165 N HIS A 19 -18.384 -4.054 4.232 1.00 0.68 N ATOM 166 CA HIS A 19 -18.057 -5.353 4.830 1.00 0.77 C ATOM 167 C HIS A 19 -17.576 -6.357 3.774 1.00 0.74 C ATOM 168 O HIS A 19 -17.042 -7.413 4.109 1.00 0.84 O ATOM 169 CB HIS A 19 -19.267 -5.931 5.580 1.00 0.96 C ATOM 170 CG HIS A 19 -20.339 -6.511 4.692 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.519 -7.868 4.518 1.00 2.25 N ATOM 172 CD2 HIS A 19 -21.288 -5.911 3.930 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.528 -8.076 3.694 1.00 2.69 C ATOM 174 NE2 HIS A 19 -22.010 -6.909 3.323 1.00 2.37 N ATOM 0 H HIS A 19 -19.381 -3.838 4.207 1.00 0.68 H new ATOM 0 HA HIS A 19 -17.245 -5.184 5.538 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.918 -6.708 6.261 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.708 -5.144 6.192 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -21.446 -4.848 3.821 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -21.896 -9.041 3.377 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.794 -6.768 2.686 1.00 2.37 H new ATOM 183 N ALA A 20 -17.765 -6.022 2.507 1.00 0.68 N ATOM 184 CA ALA A 20 -17.504 -6.959 1.421 1.00 0.76 C ATOM 185 C ALA A 20 -16.038 -6.956 1.010 1.00 0.67 C ATOM 186 O ALA A 20 -15.373 -7.994 1.007 1.00 0.86 O ATOM 187 CB ALA A 20 -18.371 -6.612 0.226 1.00 0.86 C ATOM 0 H ALA A 20 -18.099 -5.107 2.203 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.747 -7.959 1.779 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.173 -7.315 -0.583 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.422 -6.672 0.509 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -18.142 -5.600 -0.108 1.00 0.86 H new ATOM 193 N GLU A 21 -15.539 -5.780 0.682 1.00 0.49 N ATOM 194 CA GLU A 21 -14.223 -5.632 0.087 1.00 0.51 C ATOM 195 C GLU A 21 -13.240 -4.998 1.068 1.00 0.42 C ATOM 196 O GLU A 21 -12.433 -4.148 0.692 1.00 0.49 O ATOM 197 CB GLU A 21 -14.319 -4.803 -1.209 1.00 0.70 C ATOM 198 CG GLU A 21 -14.950 -3.415 -1.049 1.00 0.80 C ATOM 199 CD GLU A 21 -16.429 -3.453 -0.688 1.00 1.82 C ATOM 200 OE1 GLU A 21 -17.266 -3.528 -1.612 1.00 1.92 O ATOM 201 OE2 GLU A 21 -16.761 -3.396 0.511 1.00 2.86 O ATOM 0 H GLU A 21 -16.034 -4.899 0.820 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.844 -6.624 -0.160 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -13.317 -4.684 -1.621 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.899 -5.366 -1.940 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.410 -2.867 -0.276 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -14.826 -2.860 -1.979 1.00 0.80 H new ATOM 208 N GLU A 22 -13.296 -5.433 2.318 1.00 0.38 N ATOM 209 CA GLU A 22 -12.419 -4.891 3.345 1.00 0.35 C ATOM 210 C GLU A 22 -11.330 -5.881 3.741 1.00 0.37 C ATOM 211 O GLU A 22 -11.607 -7.037 4.074 1.00 0.49 O ATOM 212 CB GLU A 22 -13.207 -4.492 4.594 1.00 0.43 C ATOM 213 CG GLU A 22 -12.317 -4.001 5.728 1.00 0.47 C ATOM 214 CD GLU A 22 -13.083 -3.670 6.988 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.489 -4.608 7.709 1.00 1.28 O ATOM 216 OE2 GLU A 22 -13.279 -2.470 7.269 1.00 1.12 O ATOM 0 H GLU A 22 -13.936 -6.157 2.645 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.950 -4.006 2.914 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -13.919 -3.709 4.333 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.787 -5.348 4.939 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.573 -4.765 5.953 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -11.775 -3.115 5.397 1.00 0.47 H new ATOM 223 N ILE A 23 -10.097 -5.415 3.679 1.00 0.33 N ATOM 224 CA ILE A 23 -8.979 -6.097 4.308 1.00 0.35 C ATOM 225 C ILE A 23 -8.296 -5.133 5.268 1.00 0.37 C ATOM 226 O ILE A 23 -7.840 -4.064 4.856 1.00 0.41 O ATOM 227 CB ILE A 23 -7.944 -6.612 3.280 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.487 -7.819 2.516 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.649 -6.993 3.982 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.800 -8.068 1.193 1.00 0.83 C ATOM 0 H ILE A 23 -9.841 -4.556 3.193 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.372 -6.966 4.835 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.747 -5.809 2.569 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.385 -8.707 3.140 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.553 -7.675 2.339 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.929 -7.354 3.247 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.241 -6.120 4.491 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.848 -7.779 4.711 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -8.242 -8.941 0.712 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.924 -7.197 0.549 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.738 -8.246 1.362 1.00 0.83 H new ATOM 242 N GLN A 24 -8.253 -5.489 6.542 1.00 0.42 N ATOM 243 CA GLN A 24 -7.609 -4.647 7.535 1.00 0.47 C ATOM 244 C GLN A 24 -6.191 -5.112 7.796 1.00 0.46 C ATOM 245 O GLN A 24 -5.965 -6.105 8.486 1.00 0.54 O ATOM 246 CB GLN A 24 -8.386 -4.630 8.849 1.00 0.60 C ATOM 247 CG GLN A 24 -9.756 -3.988 8.744 1.00 0.82 C ATOM 248 CD GLN A 24 -10.309 -3.594 10.097 1.00 1.11 C ATOM 249 OE1 GLN A 24 -9.996 -4.209 11.116 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.134 -2.562 10.123 1.00 1.59 N ATOM 0 H GLN A 24 -8.655 -6.351 6.911 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.590 -3.635 7.131 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.502 -5.654 9.205 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -7.802 -4.096 9.598 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -9.694 -3.105 8.108 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.444 -4.681 8.260 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -11.371 -2.076 9.258 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -11.534 -2.251 11.008 1.00 1.59 H new ATOM 259 N CYS A 25 -5.241 -4.387 7.240 1.00 0.44 N ATOM 260 CA CYS A 25 -3.843 -4.673 7.483 1.00 0.48 C ATOM 261 C CYS A 25 -3.409 -3.964 8.757 1.00 0.50 C ATOM 262 O CYS A 25 -3.149 -2.756 8.744 1.00 0.57 O ATOM 263 CB CYS A 25 -2.987 -4.231 6.295 1.00 0.57 C ATOM 264 SG CYS A 25 -1.249 -4.714 6.410 1.00 0.92 S ATOM 0 H CYS A 25 -5.412 -3.597 6.618 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.707 -5.748 7.604 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.409 -4.651 5.382 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.045 -3.146 6.204 1.00 0.57 H new ATOM 0 HG CYS A 25 -0.996 -5.637 5.530 1.00 0.92 H new ATOM 270 N ASN A 26 -3.391 -4.721 9.855 1.00 0.57 N ATOM 271 CA ASN A 26 -3.059 -4.204 11.187 1.00 0.68 C ATOM 272 C ASN A 26 -4.184 -3.320 11.731 1.00 0.76 C ATOM 273 O ASN A 26 -4.753 -3.608 12.784 1.00 1.38 O ATOM 274 CB ASN A 26 -1.725 -3.439 11.176 1.00 0.83 C ATOM 275 CG ASN A 26 -1.317 -2.932 12.548 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.660 -3.519 13.574 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.560 -1.848 12.571 1.00 1.27 N ATOM 0 H ASN A 26 -3.608 -5.718 9.847 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.948 -5.061 11.851 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.942 -4.091 10.789 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.803 -2.594 10.492 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.239 -1.469 13.462 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.297 -1.391 11.698 1.00 1.27 H new ATOM 284 N GLY A 27 -4.527 -2.264 11.000 1.00 0.68 N ATOM 285 CA GLY A 27 -5.549 -1.348 11.468 1.00 0.78 C ATOM 286 C GLY A 27 -6.369 -0.724 10.350 1.00 0.67 C ATOM 287 O GLY A 27 -7.579 -0.551 10.492 1.00 0.97 O ATOM 0 H GLY A 27 -4.117 -2.028 10.096 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.218 -1.879 12.144 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.076 -0.554 12.046 1.00 0.78 H new ATOM 291 N ARG A 28 -5.726 -0.393 9.236 1.00 0.62 N ATOM 292 CA ARG A 28 -6.399 0.336 8.161 1.00 0.57 C ATOM 293 C ARG A 28 -7.174 -0.603 7.243 1.00 0.47 C ATOM 294 O ARG A 28 -6.740 -1.725 6.978 1.00 0.47 O ATOM 295 CB ARG A 28 -5.388 1.141 7.341 1.00 0.70 C ATOM 296 CG ARG A 28 -4.727 2.263 8.122 1.00 1.31 C ATOM 297 CD ARG A 28 -3.784 3.072 7.247 1.00 1.76 C ATOM 298 NE ARG A 28 -3.104 4.117 8.008 1.00 2.35 N ATOM 299 CZ ARG A 28 -2.089 4.845 7.543 1.00 3.10 C ATOM 300 NH1 ARG A 28 -1.666 4.687 6.297 1.00 3.50 N ATOM 301 NH2 ARG A 28 -1.499 5.741 8.326 1.00 3.92 N ATOM 0 H ARG A 28 -4.748 -0.614 9.052 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.109 1.018 8.628 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.617 0.467 6.967 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.892 1.563 6.471 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -5.493 2.919 8.537 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -4.175 1.845 8.964 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -3.044 2.409 6.799 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -4.345 3.524 6.429 1.00 1.76 H new ATOM 0 HE ARG A 28 -3.427 4.302 8.958 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -2.118 4.005 5.688 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -0.889 5.247 5.947 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -1.823 5.873 9.284 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -0.722 6.298 7.969 1.00 3.92 H new ATOM 315 N SER A 29 -8.318 -0.130 6.762 1.00 0.47 N ATOM 316 CA SER A 29 -9.150 -0.893 5.846 1.00 0.42 C ATOM 317 C SER A 29 -8.808 -0.543 4.404 1.00 0.38 C ATOM 318 O SER A 29 -8.842 0.626 4.014 1.00 0.47 O ATOM 319 CB SER A 29 -10.635 -0.606 6.104 1.00 0.49 C ATOM 320 OG SER A 29 -11.030 -1.020 7.406 1.00 0.72 O ATOM 0 H SER A 29 -8.692 0.790 6.996 1.00 0.47 H new ATOM 0 HA SER A 29 -8.958 -1.953 6.013 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.826 0.461 5.987 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.241 -1.121 5.358 1.00 0.49 H new ATOM 0 HG SER A 29 -11.947 -1.364 7.376 1.00 0.72 H new ATOM 326 N PHE A 30 -8.459 -1.549 3.628 1.00 0.33 N ATOM 327 CA PHE A 30 -8.180 -1.366 2.214 1.00 0.34 C ATOM 328 C PHE A 30 -9.150 -2.203 1.398 1.00 0.33 C ATOM 329 O PHE A 30 -9.692 -3.191 1.903 1.00 0.39 O ATOM 330 CB PHE A 30 -6.744 -1.790 1.890 1.00 0.39 C ATOM 331 CG PHE A 30 -5.702 -1.099 2.722 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.284 0.184 2.405 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.148 -1.726 3.825 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.330 0.824 3.170 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.195 -1.088 4.594 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.766 0.170 4.258 1.00 0.54 C ATOM 0 H PHE A 30 -8.361 -2.510 3.954 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.298 -0.311 1.966 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.653 -2.867 2.032 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.545 -1.590 0.837 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.709 0.688 1.550 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.465 -2.725 4.087 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.023 1.830 2.924 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.786 -1.582 5.463 1.00 1.04 H new ATOM 0 HZ PHE A 30 -2.992 0.651 4.837 1.00 0.54 H new ATOM 346 N HIS A 31 -9.388 -1.802 0.151 1.00 0.30 N ATOM 347 CA HIS A 31 -10.175 -2.628 -0.759 1.00 0.30 C ATOM 348 C HIS A 31 -9.480 -3.963 -0.939 1.00 0.32 C ATOM 349 O HIS A 31 -8.254 -4.042 -0.934 1.00 0.36 O ATOM 350 CB HIS A 31 -10.365 -1.969 -2.138 1.00 0.34 C ATOM 351 CG HIS A 31 -11.386 -0.877 -2.165 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.104 0.358 -2.686 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.654 -0.869 -1.686 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.185 1.100 -2.495 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.157 0.392 -1.898 1.00 0.53 N ATOM 0 H HIS A 31 -9.053 -0.925 -0.247 1.00 0.30 H new ATOM 0 HA HIS A 31 -11.163 -2.756 -0.318 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.409 -1.564 -2.468 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.652 -2.736 -2.857 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -13.171 -1.697 -1.225 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.273 2.138 -2.782 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -14.088 0.726 -1.650 1.00 0.53 H new ATOM 363 N LYS A 32 -10.276 -5.004 -1.085 1.00 0.37 N ATOM 364 CA LYS A 32 -9.769 -6.339 -1.348 1.00 0.45 C ATOM 365 C LYS A 32 -8.943 -6.345 -2.635 1.00 0.49 C ATOM 366 O LYS A 32 -8.043 -7.164 -2.810 1.00 0.59 O ATOM 367 CB LYS A 32 -10.949 -7.307 -1.431 1.00 0.59 C ATOM 368 CG LYS A 32 -10.573 -8.775 -1.538 1.00 0.88 C ATOM 369 CD LYS A 32 -11.735 -9.656 -1.103 1.00 1.14 C ATOM 370 CE LYS A 32 -13.029 -9.228 -1.772 1.00 1.79 C ATOM 371 NZ LYS A 32 -14.230 -9.729 -1.056 1.00 2.38 N ATOM 0 H LYS A 32 -11.293 -4.950 -1.025 1.00 0.37 H new ATOM 0 HA LYS A 32 -9.112 -6.658 -0.539 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -11.573 -7.171 -0.547 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -11.558 -7.040 -2.295 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -10.295 -9.011 -2.565 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.701 -8.979 -0.916 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.520 -10.695 -1.352 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.848 -9.605 -0.020 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -13.067 -8.140 -1.821 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -13.042 -9.594 -2.799 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -14.998 -9.892 -1.738 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -14.000 -10.621 -0.574 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -14.534 -9.025 -0.354 1.00 2.38 H new ATOM 385 N THR A 33 -9.266 -5.422 -3.531 1.00 0.49 N ATOM 386 CA THR A 33 -8.515 -5.234 -4.763 1.00 0.60 C ATOM 387 C THR A 33 -7.280 -4.353 -4.524 1.00 0.58 C ATOM 388 O THR A 33 -6.299 -4.424 -5.264 1.00 0.78 O ATOM 389 CB THR A 33 -9.412 -4.578 -5.827 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.713 -5.185 -5.790 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.819 -4.729 -7.219 1.00 1.25 C ATOM 0 H THR A 33 -10.055 -4.784 -3.424 1.00 0.49 H new ATOM 0 HA THR A 33 -8.184 -6.212 -5.112 1.00 0.60 H new ATOM 0 HB THR A 33 -9.487 -3.514 -5.605 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.288 -4.768 -6.466 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.476 -4.255 -7.948 1.00 1.25 H new ATOM 0 HG22 THR A 33 -7.839 -4.253 -7.251 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.716 -5.788 -7.458 1.00 1.25 H new ATOM 399 N CYS A 34 -7.326 -3.547 -3.465 1.00 0.46 N ATOM 400 CA CYS A 34 -6.255 -2.607 -3.149 1.00 0.49 C ATOM 401 C CYS A 34 -5.227 -3.223 -2.209 1.00 0.51 C ATOM 402 O CYS A 34 -4.316 -2.538 -1.746 1.00 0.63 O ATOM 403 CB CYS A 34 -6.836 -1.331 -2.528 1.00 0.45 C ATOM 404 SG CYS A 34 -7.814 -0.347 -3.703 1.00 0.58 S ATOM 0 H CYS A 34 -8.104 -3.528 -2.805 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.749 -2.357 -4.081 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.464 -1.601 -1.679 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -6.021 -0.719 -2.141 1.00 0.45 H new ATOM 409 N PHE A 35 -5.363 -4.513 -1.938 1.00 0.48 N ATOM 410 CA PHE A 35 -4.435 -5.191 -1.049 1.00 0.50 C ATOM 411 C PHE A 35 -3.144 -5.527 -1.784 1.00 0.56 C ATOM 412 O PHE A 35 -2.876 -6.680 -2.123 1.00 1.05 O ATOM 413 CB PHE A 35 -5.053 -6.459 -0.469 1.00 0.48 C ATOM 414 CG PHE A 35 -4.252 -7.038 0.661 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.152 -6.359 1.862 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.600 -8.256 0.529 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.424 -6.877 2.911 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.869 -8.781 1.578 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.784 -8.089 2.770 1.00 0.43 C ATOM 0 H PHE A 35 -6.101 -5.106 -2.318 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.208 -4.515 -0.224 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -6.060 -6.237 -0.117 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.148 -7.204 -1.259 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.652 -5.409 1.979 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.664 -8.799 -0.402 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.355 -6.334 3.842 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.366 -9.730 1.466 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.216 -8.498 3.592 1.00 0.43 H new ATOM 429 N HIS A 36 -2.366 -4.501 -2.048 1.00 0.44 N ATOM 430 CA HIS A 36 -1.066 -4.652 -2.672 1.00 0.42 C ATOM 431 C HIS A 36 -0.236 -3.414 -2.380 1.00 0.39 C ATOM 432 O HIS A 36 -0.745 -2.464 -1.794 1.00 0.52 O ATOM 433 CB HIS A 36 -1.185 -4.927 -4.183 1.00 0.60 C ATOM 434 CG HIS A 36 -1.965 -3.911 -4.957 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.181 -4.183 -5.542 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.683 -2.629 -5.264 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.612 -3.112 -6.175 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.724 -2.149 -6.022 1.00 1.15 N ATOM 0 H HIS A 36 -2.616 -3.535 -1.836 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.564 -5.523 -2.251 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.182 -4.989 -4.605 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.651 -5.903 -4.323 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -0.801 -2.080 -4.969 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.537 -3.035 -6.727 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -2.798 -1.206 -6.403 1.00 1.15 H new ATOM 447 N CYS A 37 1.017 -3.424 -2.796 1.00 0.34 N ATOM 448 CA CYS A 37 1.965 -2.413 -2.374 1.00 0.37 C ATOM 449 C CYS A 37 1.545 -1.023 -2.825 1.00 0.45 C ATOM 450 O CYS A 37 1.406 -0.750 -4.020 1.00 0.49 O ATOM 451 CB CYS A 37 3.350 -2.740 -2.906 1.00 0.37 C ATOM 452 SG CYS A 37 4.678 -1.742 -2.174 1.00 0.76 S ATOM 0 H CYS A 37 1.402 -4.125 -3.429 1.00 0.34 H new ATOM 0 HA CYS A 37 1.987 -2.414 -1.284 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.559 -3.794 -2.723 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.356 -2.597 -3.987 1.00 0.37 H new ATOM 457 N MET A 38 1.316 -0.166 -1.843 1.00 0.50 N ATOM 458 CA MET A 38 0.972 1.228 -2.087 1.00 0.59 C ATOM 459 C MET A 38 2.185 2.035 -2.542 1.00 0.62 C ATOM 460 O MET A 38 2.036 3.163 -3.010 1.00 0.75 O ATOM 461 CB MET A 38 0.354 1.877 -0.834 1.00 0.71 C ATOM 462 CG MET A 38 0.546 1.092 0.461 1.00 0.68 C ATOM 463 SD MET A 38 -0.472 -0.397 0.547 1.00 1.22 S ATOM 464 CE MET A 38 -2.112 0.285 0.336 1.00 0.92 C ATOM 0 H MET A 38 1.363 -0.415 -0.855 1.00 0.50 H new ATOM 0 HA MET A 38 0.233 1.236 -2.888 1.00 0.59 H new ATOM 0 HB2 MET A 38 0.786 2.870 -0.707 1.00 0.71 H new ATOM 0 HB3 MET A 38 -0.714 2.014 -1.003 1.00 0.71 H new ATOM 0 HG2 MET A 38 1.595 0.813 0.557 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.309 1.736 1.308 1.00 0.68 H new ATOM 0 HE1 MET A 38 -2.843 -0.373 0.806 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.159 1.270 0.800 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.335 0.374 -0.727 1.00 0.92 H new ATOM 474 N ALA A 39 3.381 1.459 -2.410 1.00 0.58 N ATOM 475 CA ALA A 39 4.606 2.175 -2.754 1.00 0.68 C ATOM 476 C ALA A 39 4.958 2.018 -4.227 1.00 0.70 C ATOM 477 O ALA A 39 5.255 3.001 -4.905 1.00 0.91 O ATOM 478 CB ALA A 39 5.766 1.720 -1.889 1.00 0.69 C ATOM 0 H ALA A 39 3.525 0.508 -2.071 1.00 0.58 H new ATOM 0 HA ALA A 39 4.420 3.232 -2.563 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.665 2.270 -2.167 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.535 1.910 -0.841 1.00 0.69 H new ATOM 0 HB3 ALA A 39 5.933 0.653 -2.036 1.00 0.69 H new ATOM 484 N CYS A 40 4.942 0.787 -4.729 1.00 0.62 N ATOM 485 CA CYS A 40 5.208 0.565 -6.139 1.00 0.68 C ATOM 486 C CYS A 40 3.922 0.159 -6.846 1.00 0.75 C ATOM 487 O CYS A 40 3.205 1.012 -7.371 1.00 1.38 O ATOM 488 CB CYS A 40 6.327 -0.472 -6.347 1.00 0.67 C ATOM 489 SG CYS A 40 6.020 -2.123 -5.620 1.00 0.71 S ATOM 0 H CYS A 40 4.751 -0.056 -4.188 1.00 0.62 H new ATOM 0 HA CYS A 40 5.564 1.497 -6.579 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.493 -0.591 -7.418 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.250 -0.074 -5.924 1.00 0.67 H new ATOM 494 N ARG A 41 3.648 -1.136 -6.839 1.00 0.60 N ATOM 495 CA ARG A 41 2.355 -1.680 -7.255 1.00 0.61 C ATOM 496 C ARG A 41 2.371 -3.204 -7.155 1.00 0.53 C ATOM 497 O ARG A 41 1.503 -3.885 -7.703 1.00 0.68 O ATOM 498 CB ARG A 41 1.993 -1.244 -8.681 1.00 0.78 C ATOM 499 CG ARG A 41 0.495 -1.196 -8.937 1.00 1.14 C ATOM 500 CD ARG A 41 -0.226 -0.365 -7.881 1.00 1.17 C ATOM 501 NE ARG A 41 0.373 0.961 -7.723 1.00 1.62 N ATOM 502 CZ ARG A 41 0.141 1.783 -6.697 1.00 1.99 C ATOM 503 NH1 ARG A 41 -0.725 1.454 -5.745 1.00 2.00 N ATOM 504 NH2 ARG A 41 0.778 2.944 -6.632 1.00 2.78 N ATOM 0 H ARG A 41 4.317 -1.847 -6.544 1.00 0.60 H new ATOM 0 HA ARG A 41 1.593 -1.284 -6.584 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.418 -0.258 -8.870 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.453 -1.931 -9.391 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.307 -0.774 -9.924 1.00 1.14 H new ATOM 0 HG3 ARG A 41 0.093 -2.209 -8.941 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.275 -0.258 -8.158 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -0.200 -0.890 -6.926 1.00 1.17 H new ATOM 0 HE ARG A 41 1.014 1.280 -8.449 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -1.222 0.564 -5.793 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -0.893 2.091 -4.966 1.00 2.00 H new ATOM 0 HH21 ARG A 41 1.440 3.204 -7.363 1.00 2.78 H new ATOM 0 HH22 ARG A 41 0.606 3.577 -5.851 1.00 2.78 H new ATOM 518 N LYS A 42 3.359 -3.718 -6.427 1.00 0.43 N ATOM 519 CA LYS A 42 3.544 -5.150 -6.248 1.00 0.42 C ATOM 520 C LYS A 42 2.299 -5.775 -5.630 1.00 0.36 C ATOM 521 O LYS A 42 1.760 -5.251 -4.657 1.00 0.35 O ATOM 522 CB LYS A 42 4.747 -5.377 -5.328 1.00 0.46 C ATOM 523 CG LYS A 42 5.237 -6.816 -5.250 1.00 0.51 C ATOM 524 CD LYS A 42 6.003 -7.211 -6.501 1.00 1.00 C ATOM 525 CE LYS A 42 6.772 -8.505 -6.291 1.00 1.15 C ATOM 526 NZ LYS A 42 7.592 -8.858 -7.478 1.00 1.80 N ATOM 0 H LYS A 42 4.054 -3.149 -5.944 1.00 0.43 H new ATOM 0 HA LYS A 42 3.718 -5.617 -7.217 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.569 -4.747 -5.668 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.485 -5.044 -4.324 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.878 -6.937 -4.376 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.387 -7.485 -5.116 1.00 0.51 H new ATOM 0 HD2 LYS A 42 5.309 -7.329 -7.333 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.695 -6.414 -6.773 1.00 1.00 H new ATOM 0 HE2 LYS A 42 7.418 -8.406 -5.419 1.00 1.15 H new ATOM 0 HE3 LYS A 42 6.072 -9.313 -6.079 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 8.101 -9.746 -7.296 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.973 -8.977 -8.305 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 8.277 -8.098 -7.665 1.00 1.80 H new ATOM 540 N ALA A 43 1.834 -6.879 -6.193 1.00 0.41 N ATOM 541 CA ALA A 43 0.675 -7.568 -5.646 1.00 0.42 C ATOM 542 C ALA A 43 1.090 -8.404 -4.439 1.00 0.39 C ATOM 543 O ALA A 43 1.857 -9.362 -4.567 1.00 0.54 O ATOM 544 CB ALA A 43 0.019 -8.438 -6.709 1.00 0.53 C ATOM 0 H ALA A 43 2.237 -7.315 -7.022 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.056 -6.827 -5.321 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.846 -8.945 -6.281 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.302 -7.814 -7.543 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.735 -9.179 -7.065 1.00 0.53 H new ATOM 550 N LEU A 44 0.585 -8.047 -3.270 1.00 0.35 N ATOM 551 CA LEU A 44 1.000 -8.692 -2.032 1.00 0.34 C ATOM 552 C LEU A 44 0.166 -9.924 -1.713 1.00 0.41 C ATOM 553 O LEU A 44 -0.969 -10.067 -2.168 1.00 0.47 O ATOM 554 CB LEU A 44 0.925 -7.717 -0.854 1.00 0.31 C ATOM 555 CG LEU A 44 2.204 -6.924 -0.578 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.382 -7.860 -0.381 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.494 -5.960 -1.704 1.00 0.27 C ATOM 0 H LEU A 44 -0.114 -7.314 -3.150 1.00 0.35 H new ATOM 0 HA LEU A 44 2.032 -9.008 -2.183 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.113 -7.013 -1.038 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.664 -8.277 0.044 1.00 0.31 H new ATOM 0 HG LEU A 44 2.052 -6.353 0.338 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.282 -7.276 -0.186 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.186 -8.518 0.465 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.526 -8.458 -1.281 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.408 -5.408 -1.484 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.619 -6.514 -2.634 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.664 -5.261 -1.807 1.00 0.27 H new ATOM 569 N ASP A 45 0.769 -10.819 -0.947 1.00 0.47 N ATOM 570 CA ASP A 45 0.083 -11.976 -0.394 1.00 0.57 C ATOM 571 C ASP A 45 0.082 -11.864 1.127 1.00 0.55 C ATOM 572 O ASP A 45 0.908 -11.134 1.677 1.00 0.54 O ATOM 573 CB ASP A 45 0.773 -13.273 -0.843 1.00 0.71 C ATOM 574 CG ASP A 45 0.271 -14.506 -0.113 1.00 1.35 C ATOM 575 OD1 ASP A 45 0.826 -14.849 0.947 1.00 2.17 O ATOM 576 OD2 ASP A 45 -0.701 -15.127 -0.593 1.00 1.65 O ATOM 0 H ASP A 45 1.754 -10.763 -0.690 1.00 0.47 H new ATOM 0 HA ASP A 45 -0.945 -12.004 -0.757 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.619 -13.406 -1.914 1.00 0.71 H new ATOM 0 HB3 ASP A 45 1.847 -13.178 -0.685 1.00 0.71 H new ATOM 581 N SER A 46 -0.818 -12.566 1.802 1.00 0.66 N ATOM 582 CA SER A 46 -0.923 -12.481 3.258 1.00 0.71 C ATOM 583 C SER A 46 0.429 -12.724 3.941 1.00 0.65 C ATOM 584 O SER A 46 0.754 -12.085 4.943 1.00 0.73 O ATOM 585 CB SER A 46 -1.949 -13.496 3.762 1.00 0.90 C ATOM 586 OG SER A 46 -3.167 -13.394 3.042 1.00 1.58 O ATOM 0 H SER A 46 -1.487 -13.201 1.368 1.00 0.66 H new ATOM 0 HA SER A 46 -1.246 -11.471 3.511 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.547 -14.504 3.661 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.136 -13.332 4.823 1.00 0.90 H new ATOM 0 HG SER A 46 -3.805 -14.055 3.383 1.00 1.58 H new ATOM 592 N THR A 47 1.229 -13.618 3.374 1.00 0.63 N ATOM 593 CA THR A 47 2.481 -14.021 3.998 1.00 0.71 C ATOM 594 C THR A 47 3.694 -13.281 3.420 1.00 0.63 C ATOM 595 O THR A 47 4.837 -13.590 3.767 1.00 0.85 O ATOM 596 CB THR A 47 2.704 -15.541 3.857 1.00 0.89 C ATOM 597 OG1 THR A 47 2.690 -15.920 2.475 1.00 1.60 O ATOM 598 CG2 THR A 47 1.631 -16.316 4.605 1.00 1.71 C ATOM 0 H THR A 47 1.033 -14.077 2.484 1.00 0.63 H new ATOM 0 HA THR A 47 2.393 -13.755 5.051 1.00 0.71 H new ATOM 0 HB THR A 47 3.676 -15.780 4.288 1.00 0.89 H new ATOM 0 HG1 THR A 47 1.789 -15.793 2.110 1.00 1.60 H new ATOM 0 HG21 THR A 47 1.809 -17.385 4.491 1.00 1.71 H new ATOM 0 HG22 THR A 47 1.663 -16.053 5.662 1.00 1.71 H new ATOM 0 HG23 THR A 47 0.651 -16.066 4.198 1.00 1.71 H new ATOM 606 N THR A 48 3.460 -12.305 2.547 1.00 0.46 N ATOM 607 CA THR A 48 4.567 -11.585 1.922 1.00 0.43 C ATOM 608 C THR A 48 4.472 -10.076 2.135 1.00 0.33 C ATOM 609 O THR A 48 5.363 -9.330 1.722 1.00 0.36 O ATOM 610 CB THR A 48 4.650 -11.877 0.410 1.00 0.50 C ATOM 611 OG1 THR A 48 3.367 -11.702 -0.197 1.00 0.51 O ATOM 612 CG2 THR A 48 5.144 -13.290 0.157 1.00 0.66 C ATOM 0 H THR A 48 2.531 -11.998 2.259 1.00 0.46 H new ATOM 0 HA THR A 48 5.472 -11.947 2.410 1.00 0.43 H new ATOM 0 HB THR A 48 5.359 -11.176 -0.031 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.460 -11.731 -1.172 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.194 -13.471 -0.917 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.136 -13.412 0.592 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.457 -14.003 0.614 1.00 0.66 H new ATOM 620 N VAL A 49 3.401 -9.624 2.775 1.00 0.33 N ATOM 621 CA VAL A 49 3.212 -8.198 3.012 1.00 0.30 C ATOM 622 C VAL A 49 3.999 -7.728 4.228 1.00 0.30 C ATOM 623 O VAL A 49 3.921 -8.319 5.308 1.00 0.36 O ATOM 624 CB VAL A 49 1.717 -7.823 3.167 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.981 -8.852 4.009 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.566 -6.438 3.778 1.00 0.51 C ATOM 0 H VAL A 49 2.655 -10.218 3.137 1.00 0.33 H new ATOM 0 HA VAL A 49 3.594 -7.685 2.129 1.00 0.30 H new ATOM 0 HB VAL A 49 1.273 -7.813 2.172 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.066 -8.564 4.102 1.00 0.46 H new ATOM 0 HG12 VAL A 49 1.048 -9.829 3.530 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.433 -8.902 5.000 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.508 -6.197 3.877 1.00 0.51 H new ATOM 0 HG22 VAL A 49 2.035 -6.421 4.762 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.047 -5.702 3.134 1.00 0.51 H new ATOM 636 N ALA A 50 4.772 -6.671 4.036 1.00 0.29 N ATOM 637 CA ALA A 50 5.524 -6.074 5.119 1.00 0.34 C ATOM 638 C ALA A 50 4.771 -4.878 5.674 1.00 0.34 C ATOM 639 O ALA A 50 4.692 -3.832 5.030 1.00 0.36 O ATOM 640 CB ALA A 50 6.902 -5.650 4.641 1.00 0.38 C ATOM 0 H ALA A 50 4.893 -6.210 3.134 1.00 0.29 H new ATOM 0 HA ALA A 50 5.647 -6.815 5.909 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.453 -5.203 5.469 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.444 -6.521 4.273 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.800 -4.920 3.838 1.00 0.38 H new ATOM 646 N ALA A 51 4.216 -5.039 6.859 1.00 0.39 N ATOM 647 CA ALA A 51 3.459 -3.979 7.489 1.00 0.42 C ATOM 648 C ALA A 51 4.200 -3.442 8.701 1.00 0.48 C ATOM 649 O ALA A 51 4.255 -4.085 9.748 1.00 0.68 O ATOM 650 CB ALA A 51 2.076 -4.472 7.880 1.00 0.54 C ATOM 0 H ALA A 51 4.276 -5.898 7.406 1.00 0.39 H new ATOM 0 HA ALA A 51 3.342 -3.166 6.772 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.521 -3.662 8.352 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.543 -4.806 6.989 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.170 -5.303 8.579 1.00 0.54 H new ATOM 656 N HIS A 52 4.788 -2.273 8.537 1.00 0.56 N ATOM 657 CA HIS A 52 5.466 -1.600 9.625 1.00 0.64 C ATOM 658 C HIS A 52 4.534 -0.544 10.203 1.00 0.68 C ATOM 659 O HIS A 52 4.385 0.536 9.632 1.00 0.71 O ATOM 660 CB HIS A 52 6.771 -0.961 9.134 1.00 0.74 C ATOM 661 CG HIS A 52 7.634 -0.429 10.238 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.652 -1.159 10.816 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.629 0.769 10.869 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.231 -0.434 11.755 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.628 0.737 11.807 1.00 1.32 N ATOM 0 H HIS A 52 4.809 -1.767 7.652 1.00 0.56 H new ATOM 0 HA HIS A 52 5.723 -2.323 10.400 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.336 -1.701 8.567 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.532 -0.148 8.448 1.00 0.74 H new ATOM 0 HD2 HIS A 52 6.963 1.595 10.670 1.00 1.28 H new ATOM 0 HE1 HIS A 52 10.058 -0.747 12.375 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.867 1.498 12.443 1.00 1.32 H new ATOM 674 N GLU A 53 3.893 -0.880 11.318 1.00 0.82 N ATOM 675 CA GLU A 53 2.882 -0.022 11.926 1.00 0.97 C ATOM 676 C GLU A 53 1.709 0.182 10.969 1.00 0.94 C ATOM 677 O GLU A 53 0.953 -0.747 10.692 1.00 1.26 O ATOM 678 CB GLU A 53 3.468 1.332 12.352 1.00 1.10 C ATOM 679 CG GLU A 53 4.523 1.230 13.441 1.00 1.47 C ATOM 680 CD GLU A 53 3.986 0.588 14.704 1.00 1.74 C ATOM 681 OE1 GLU A 53 3.225 1.253 15.434 1.00 2.26 O ATOM 682 OE2 GLU A 53 4.317 -0.587 14.973 1.00 2.36 O ATOM 0 H GLU A 53 4.059 -1.750 11.823 1.00 0.82 H new ATOM 0 HA GLU A 53 2.522 -0.523 12.825 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.906 1.818 11.480 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.659 1.973 12.702 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.368 0.649 13.072 1.00 1.47 H new ATOM 0 HG3 GLU A 53 4.899 2.226 13.674 1.00 1.47 H new ATOM 689 N SER A 54 1.581 1.381 10.434 1.00 0.83 N ATOM 690 CA SER A 54 0.481 1.700 9.541 1.00 0.94 C ATOM 691 C SER A 54 0.934 1.701 8.084 1.00 0.85 C ATOM 692 O SER A 54 0.224 2.181 7.201 1.00 1.06 O ATOM 693 CB SER A 54 -0.097 3.059 9.930 1.00 1.17 C ATOM 694 OG SER A 54 0.935 3.952 10.325 1.00 1.85 O ATOM 0 H SER A 54 2.226 2.153 10.602 1.00 0.83 H new ATOM 0 HA SER A 54 -0.289 0.935 9.638 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.646 3.480 9.088 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.810 2.936 10.746 1.00 1.17 H new ATOM 0 HG SER A 54 0.544 4.817 10.568 1.00 1.85 H new ATOM 700 N GLU A 55 2.112 1.145 7.835 1.00 0.70 N ATOM 701 CA GLU A 55 2.686 1.157 6.500 1.00 0.72 C ATOM 702 C GLU A 55 2.886 -0.253 5.958 1.00 0.62 C ATOM 703 O GLU A 55 3.832 -0.945 6.329 1.00 0.87 O ATOM 704 CB GLU A 55 4.012 1.913 6.497 1.00 0.88 C ATOM 705 CG GLU A 55 3.860 3.393 6.799 1.00 1.09 C ATOM 706 CD GLU A 55 5.153 4.156 6.627 1.00 1.79 C ATOM 707 OE1 GLU A 55 5.484 4.524 5.480 1.00 2.34 O ATOM 708 OE2 GLU A 55 5.840 4.407 7.639 1.00 2.50 O ATOM 0 H GLU A 55 2.686 0.682 8.539 1.00 0.70 H new ATOM 0 HA GLU A 55 1.980 1.668 5.845 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.679 1.466 7.234 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.487 1.795 5.523 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.101 3.818 6.142 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.502 3.517 7.821 1.00 1.09 H new ATOM 715 N ILE A 56 1.988 -0.657 5.073 1.00 0.51 N ATOM 716 CA ILE A 56 2.059 -1.962 4.412 1.00 0.40 C ATOM 717 C ILE A 56 2.665 -1.816 3.017 1.00 0.36 C ATOM 718 O ILE A 56 2.213 -0.991 2.226 1.00 0.42 O ATOM 719 CB ILE A 56 0.653 -2.631 4.313 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.454 -3.315 2.950 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.454 -1.616 4.568 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.902 -3.969 2.779 1.00 0.51 C ATOM 0 H ILE A 56 1.187 -0.093 4.789 1.00 0.51 H new ATOM 0 HA ILE A 56 2.697 -2.605 5.018 1.00 0.40 H new ATOM 0 HB ILE A 56 0.600 -3.398 5.086 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.591 -2.576 2.161 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.229 -4.070 2.818 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.424 -2.108 4.493 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.338 -1.194 5.566 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.394 -0.818 3.828 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.963 -4.428 1.792 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.036 -4.734 3.544 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.684 -3.216 2.877 1.00 0.51 H new ATOM 734 N TYR A 57 3.705 -2.598 2.732 1.00 0.30 N ATOM 735 CA TYR A 57 4.344 -2.574 1.416 1.00 0.31 C ATOM 736 C TYR A 57 4.889 -3.944 1.049 1.00 0.25 C ATOM 737 O TYR A 57 4.846 -4.884 1.851 1.00 0.25 O ATOM 738 CB TYR A 57 5.503 -1.564 1.369 1.00 0.39 C ATOM 739 CG TYR A 57 5.114 -0.162 1.750 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.389 0.634 0.881 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.447 0.353 2.991 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.007 1.912 1.235 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.067 1.623 3.358 1.00 1.17 C ATOM 744 CZ TYR A 57 4.346 2.401 2.479 1.00 0.63 C ATOM 745 OH TYR A 57 3.961 3.672 2.841 1.00 0.76 O ATOM 0 H TYR A 57 4.122 -3.254 3.392 1.00 0.30 H new ATOM 0 HA TYR A 57 3.576 -2.277 0.702 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.294 -1.904 2.037 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.920 -1.553 0.362 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.117 0.249 -0.091 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.014 -0.252 3.682 1.00 1.12 H new ATOM 0 HE1 TYR A 57 3.447 2.524 0.543 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.333 2.009 4.331 1.00 1.17 H new ATOM 0 HH TYR A 57 4.421 3.930 3.667 1.00 0.76 H new ATOM 755 N CYS A 58 5.392 -4.052 -0.175 1.00 0.26 N ATOM 756 CA CYS A 58 6.093 -5.244 -0.600 1.00 0.27 C ATOM 757 C CYS A 58 7.470 -5.269 0.058 1.00 0.28 C ATOM 758 O CYS A 58 7.940 -4.253 0.582 1.00 0.35 O ATOM 759 CB CYS A 58 6.234 -5.262 -2.129 1.00 0.46 C ATOM 760 SG CYS A 58 7.502 -4.127 -2.789 1.00 0.91 S ATOM 0 H CYS A 58 5.324 -3.325 -0.887 1.00 0.26 H new ATOM 0 HA CYS A 58 5.528 -6.127 -0.300 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.473 -6.277 -2.447 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.271 -5.008 -2.572 1.00 0.46 H new ATOM 765 N LYS A 59 8.124 -6.419 0.025 1.00 0.34 N ATOM 766 CA LYS A 59 9.438 -6.553 0.635 1.00 0.41 C ATOM 767 C LYS A 59 10.509 -5.895 -0.230 1.00 0.41 C ATOM 768 O LYS A 59 11.673 -5.818 0.163 1.00 0.48 O ATOM 769 CB LYS A 59 9.772 -8.022 0.889 1.00 0.55 C ATOM 770 CG LYS A 59 8.854 -8.671 1.916 1.00 0.64 C ATOM 771 CD LYS A 59 9.324 -10.061 2.309 1.00 0.87 C ATOM 772 CE LYS A 59 9.305 -11.026 1.136 1.00 1.30 C ATOM 773 NZ LYS A 59 9.576 -12.421 1.570 1.00 1.96 N ATOM 0 H LYS A 59 7.770 -7.268 -0.415 1.00 0.34 H new ATOM 0 HA LYS A 59 9.418 -6.039 1.596 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.704 -8.572 -0.050 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.804 -8.101 1.231 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.803 -8.042 2.805 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.844 -8.732 1.511 1.00 0.64 H new ATOM 0 HD2 LYS A 59 10.335 -10.001 2.711 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.687 -10.447 3.105 1.00 0.87 H new ATOM 0 HE2 LYS A 59 8.334 -10.980 0.642 1.00 1.30 H new ATOM 0 HE3 LYS A 59 10.051 -10.722 0.402 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 9.555 -13.052 0.744 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 10.513 -12.469 2.019 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.850 -12.720 2.252 1.00 1.96 H new ATOM 787 N VAL A 60 10.104 -5.414 -1.402 1.00 0.44 N ATOM 788 CA VAL A 60 10.996 -4.672 -2.279 1.00 0.52 C ATOM 789 C VAL A 60 11.121 -3.233 -1.794 1.00 0.48 C ATOM 790 O VAL A 60 12.225 -2.730 -1.601 1.00 0.52 O ATOM 791 CB VAL A 60 10.502 -4.691 -3.742 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.432 -3.888 -4.640 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.365 -6.121 -4.245 1.00 0.78 C ATOM 0 H VAL A 60 9.158 -5.527 -1.765 1.00 0.44 H new ATOM 0 HA VAL A 60 11.972 -5.156 -2.249 1.00 0.52 H new ATOM 0 HB VAL A 60 9.518 -4.223 -3.773 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.062 -3.917 -5.665 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.467 -2.854 -4.296 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.433 -4.317 -4.603 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.016 -6.112 -5.278 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.333 -6.619 -4.194 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.648 -6.658 -3.624 1.00 0.78 H new ATOM 803 N CYS A 61 9.982 -2.584 -1.574 1.00 0.44 N ATOM 804 CA CYS A 61 9.973 -1.221 -1.056 1.00 0.46 C ATOM 805 C CYS A 61 10.384 -1.197 0.412 1.00 0.43 C ATOM 806 O CYS A 61 11.032 -0.254 0.870 1.00 0.49 O ATOM 807 CB CYS A 61 8.602 -0.576 -1.238 1.00 0.49 C ATOM 808 SG CYS A 61 8.084 -0.443 -2.979 1.00 0.64 S ATOM 0 H CYS A 61 9.057 -2.978 -1.746 1.00 0.44 H new ATOM 0 HA CYS A 61 10.700 -0.642 -1.626 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.860 -1.158 -0.690 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.616 0.420 -0.795 1.00 0.49 H new ATOM 813 N TYR A 62 10.014 -2.240 1.144 1.00 0.38 N ATOM 814 CA TYR A 62 10.418 -2.361 2.535 1.00 0.42 C ATOM 815 C TYR A 62 11.925 -2.590 2.613 1.00 0.48 C ATOM 816 O TYR A 62 12.611 -1.992 3.436 1.00 0.55 O ATOM 817 CB TYR A 62 9.668 -3.506 3.220 1.00 0.46 C ATOM 818 CG TYR A 62 9.674 -3.419 4.732 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.728 -2.650 5.400 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.625 -4.093 5.489 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.730 -2.555 6.775 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.632 -4.001 6.869 1.00 0.77 C ATOM 823 CZ TYR A 62 9.682 -3.230 7.506 1.00 0.80 C ATOM 824 OH TYR A 62 9.689 -3.124 8.881 1.00 0.94 O ATOM 0 H TYR A 62 9.439 -3.008 0.799 1.00 0.38 H new ATOM 0 HA TYR A 62 10.169 -1.436 3.055 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.636 -3.514 2.869 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.114 -4.453 2.918 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.979 -2.118 4.832 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.369 -4.697 4.992 1.00 0.65 H new ATOM 0 HE1 TYR A 62 7.987 -1.953 7.278 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.377 -4.530 7.445 1.00 0.77 H new ATOM 0 HH TYR A 62 9.295 -2.267 9.145 1.00 0.94 H new ATOM 834 N GLY A 63 12.434 -3.429 1.716 1.00 0.51 N ATOM 835 CA GLY A 63 13.861 -3.692 1.664 1.00 0.62 C ATOM 836 C GLY A 63 14.621 -2.566 0.991 1.00 0.64 C ATOM 837 O GLY A 63 15.849 -2.554 0.980 1.00 0.80 O ATOM 0 H GLY A 63 11.882 -3.933 1.022 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.241 -3.832 2.676 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.039 -4.623 1.125 1.00 0.62 H new ATOM 841 N ARG A 64 13.884 -1.631 0.414 1.00 0.60 N ATOM 842 CA ARG A 64 14.472 -0.443 -0.184 1.00 0.68 C ATOM 843 C ARG A 64 14.624 0.650 0.869 1.00 0.71 C ATOM 844 O ARG A 64 15.637 1.348 0.919 1.00 0.84 O ATOM 845 CB ARG A 64 13.593 0.048 -1.335 1.00 0.73 C ATOM 846 CG ARG A 64 14.113 1.298 -2.028 1.00 1.17 C ATOM 847 CD ARG A 64 13.168 1.748 -3.129 1.00 1.29 C ATOM 848 NE ARG A 64 13.072 0.773 -4.218 1.00 1.76 N ATOM 849 CZ ARG A 64 11.924 0.234 -4.642 1.00 2.22 C ATOM 850 NH1 ARG A 64 10.783 0.527 -4.029 1.00 2.24 N ATOM 851 NH2 ARG A 64 11.921 -0.598 -5.674 1.00 3.11 N ATOM 0 H ARG A 64 12.867 -1.673 0.347 1.00 0.60 H new ATOM 0 HA ARG A 64 15.459 -0.691 -0.575 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.500 -0.750 -2.072 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.592 0.248 -0.953 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.233 2.099 -1.298 1.00 1.17 H new ATOM 0 HG3 ARG A 64 15.099 1.100 -2.449 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.177 1.916 -2.707 1.00 1.29 H new ATOM 0 HD3 ARG A 64 13.510 2.703 -3.529 1.00 1.29 H new ATOM 0 HE ARG A 64 13.934 0.487 -4.682 1.00 1.76 H new ATOM 0 HH11 ARG A 64 10.781 1.165 -3.233 1.00 2.24 H new ATOM 0 HH12 ARG A 64 9.909 0.115 -4.354 1.00 2.24 H new ATOM 0 HH21 ARG A 64 12.795 -0.828 -6.146 1.00 3.11 H new ATOM 0 HH22 ARG A 64 11.044 -1.008 -5.996 1.00 3.11 H new ATOM 865 N ARG A 65 13.612 0.781 1.718 1.00 0.67 N ATOM 866 CA ARG A 65 13.626 1.782 2.774 1.00 0.77 C ATOM 867 C ARG A 65 14.454 1.307 3.963 1.00 0.83 C ATOM 868 O ARG A 65 15.045 2.109 4.682 1.00 0.97 O ATOM 869 CB ARG A 65 12.201 2.092 3.236 1.00 0.84 C ATOM 870 CG ARG A 65 11.319 2.700 2.157 1.00 1.33 C ATOM 871 CD ARG A 65 9.928 2.996 2.692 1.00 1.31 C ATOM 872 NE ARG A 65 9.972 3.886 3.849 1.00 1.86 N ATOM 873 CZ ARG A 65 8.905 4.273 4.543 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.694 3.833 4.222 1.00 1.79 N ATOM 875 NH2 ARG A 65 9.057 5.099 5.568 1.00 2.98 N ATOM 0 H ARG A 65 12.771 0.205 1.694 1.00 0.67 H new ATOM 0 HA ARG A 65 14.078 2.687 2.369 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.738 1.172 3.594 1.00 0.84 H new ATOM 0 HB3 ARG A 65 12.246 2.777 4.083 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.773 3.619 1.787 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.249 2.016 1.311 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.325 3.451 1.906 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.439 2.062 2.969 1.00 1.31 H new ATOM 0 HE ARG A 65 10.883 4.235 4.145 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.576 3.192 3.437 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.882 4.136 4.760 1.00 1.79 H new ATOM 0 HH21 ARG A 65 9.987 5.433 5.820 1.00 2.98 H new ATOM 0 HH22 ARG A 65 8.244 5.400 6.105 1.00 2.98 H new ATOM 889 N TYR A 66 14.482 -0.003 4.165 1.00 0.82 N ATOM 890 CA TYR A 66 15.212 -0.595 5.275 1.00 0.96 C ATOM 891 C TYR A 66 16.330 -1.487 4.756 1.00 1.07 C ATOM 892 O TYR A 66 16.638 -2.520 5.352 1.00 1.35 O ATOM 893 CB TYR A 66 14.271 -1.431 6.150 1.00 1.04 C ATOM 894 CG TYR A 66 13.156 -0.645 6.803 1.00 1.07 C ATOM 895 CD1 TYR A 66 12.011 -0.295 6.098 1.00 1.43 C ATOM 896 CD2 TYR A 66 13.249 -0.258 8.131 1.00 1.59 C ATOM 897 CE1 TYR A 66 10.993 0.420 6.701 1.00 1.50 C ATOM 898 CE2 TYR A 66 12.237 0.453 8.740 1.00 1.71 C ATOM 899 CZ TYR A 66 11.111 0.791 8.023 1.00 1.32 C ATOM 900 OH TYR A 66 10.103 1.503 8.630 1.00 1.50 O ATOM 0 H TYR A 66 14.004 -0.679 3.570 1.00 0.82 H new ATOM 0 HA TYR A 66 15.637 0.213 5.870 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.832 -2.220 5.539 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.858 -1.920 6.928 1.00 1.04 H new ATOM 0 HD1 TYR A 66 11.915 -0.586 5.062 1.00 1.43 H new ATOM 0 HD2 TYR A 66 14.130 -0.518 8.699 1.00 1.59 H new ATOM 0 HE1 TYR A 66 10.110 0.686 6.139 1.00 1.50 H new ATOM 0 HE2 TYR A 66 12.327 0.744 9.776 1.00 1.71 H new ATOM 0 HH TYR A 66 10.345 1.682 9.563 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.572 -2.111 -3.390 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.255 1.101 -2.641 1.00 0.42 ZN