USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 439 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 37 CYS SG : rot 143:sc= 3.28 USER MOD Set 1.2: A 40 CYS SG : rot -37:sc= 1.97! USER MOD Set 1.3: A 58 CYS SG : rot -133:sc= -0.863! USER MOD Set 1.4: A 61 CYS SG : rot 132:sc= -1.39! USER MOD Set 2.1: A 24 GLN : amide:sc= 0 X(o=1.2,f=0.9) USER MOD Set 2.2: A 29 SER OG : rot -121:sc= 1.2 USER MOD Set 3.1: A 10 CYS SG : rot 135:sc= 1.14 USER MOD Set 3.2: A 13 CYS SG : rot -53:sc= 0.84 USER MOD Set 3.3: A 15 LYS NZ :NH3+ -144:sc= 0.805 (180deg=-0.19) USER MOD Set 3.4: A 31 HIS : no HD1:sc= -3.3! C(o=-2.1!,f=-5.5!) USER MOD Set 3.5: A 34 CYS SG : rot 133:sc= -1.55! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 42:sc= 0.0645 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=-0.037) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0103 X(o=-0.01,f=-0.086) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 68:sc= 1.17 USER MOD Single : A 36 HIS : no HE2:sc= 0.4 K(o=0.4,f=-4.1!) USER MOD Single : A 38 MET CE :methyl -163:sc= -2.35 (180deg=-2.71!) USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 0.22 (180deg=0.183) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00596 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -125:sc= 2.21 USER MOD Single : A 52 HIS : no HD1:sc= -0.0606 X(o=-0.061,f=-0.55) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot -158:sc= 1.23 USER MOD Single : A 59 LYS NZ :NH3+ -166:sc= -0.0225 (180deg=-0.192) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 8 -16.086 2.479 6.057 1.00 0.78 N ATOM 9 CA ALA A 8 -14.931 3.321 6.331 1.00 0.71 C ATOM 10 C ALA A 8 -14.343 3.821 5.018 1.00 0.62 C ATOM 11 O ALA A 8 -14.972 3.697 3.966 1.00 0.61 O ATOM 12 CB ALA A 8 -13.889 2.537 7.119 1.00 0.79 C ATOM 0 HA ALA A 8 -15.241 4.178 6.929 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.028 3.175 7.319 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.321 2.204 8.063 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.571 1.670 6.540 1.00 0.79 H new ATOM 18 N LYS A 9 -13.147 4.384 5.073 1.00 0.61 N ATOM 19 CA LYS A 9 -12.480 4.848 3.872 1.00 0.57 C ATOM 20 C LYS A 9 -11.216 4.040 3.657 1.00 0.52 C ATOM 21 O LYS A 9 -10.501 3.726 4.610 1.00 0.59 O ATOM 22 CB LYS A 9 -12.151 6.344 3.955 1.00 0.68 C ATOM 23 CG LYS A 9 -11.306 6.730 5.159 1.00 1.33 C ATOM 24 CD LYS A 9 -10.897 8.192 5.105 1.00 1.76 C ATOM 25 CE LYS A 9 -9.992 8.474 3.915 1.00 1.79 C ATOM 26 NZ LYS A 9 -9.539 9.888 3.882 1.00 2.42 N ATOM 0 H LYS A 9 -12.621 4.530 5.935 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.153 4.708 3.026 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.626 6.640 3.047 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.083 6.909 3.983 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -11.867 6.541 6.074 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.415 6.103 5.196 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -11.787 8.818 5.043 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.382 8.461 6.027 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -9.124 7.816 3.956 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.524 8.242 2.992 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.925 10.037 3.056 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -10.365 10.516 3.817 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.009 10.103 4.750 1.00 2.42 H new ATOM 40 N CYS A 10 -10.973 3.690 2.410 1.00 0.45 N ATOM 41 CA CYS A 10 -9.837 2.874 2.033 1.00 0.43 C ATOM 42 C CYS A 10 -8.535 3.543 2.454 1.00 0.55 C ATOM 43 O CYS A 10 -8.313 4.727 2.200 1.00 0.63 O ATOM 44 CB CYS A 10 -9.869 2.682 0.525 1.00 0.39 C ATOM 45 SG CYS A 10 -8.877 1.315 -0.163 1.00 0.42 S ATOM 0 H CYS A 10 -11.562 3.966 1.625 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.892 1.908 2.535 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.906 2.530 0.226 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.535 3.609 0.059 1.00 0.39 H new ATOM 0 HG CYS A 10 -9.584 0.663 -1.038 1.00 0.42 H new ATOM 50 N GLY A 11 -7.696 2.785 3.130 1.00 0.61 N ATOM 51 CA GLY A 11 -6.365 3.261 3.439 1.00 0.74 C ATOM 52 C GLY A 11 -5.477 3.280 2.207 1.00 0.76 C ATOM 53 O GLY A 11 -4.358 3.797 2.243 1.00 0.91 O ATOM 0 H GLY A 11 -7.909 1.848 3.472 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.426 4.265 3.860 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.918 2.623 4.201 1.00 0.74 H new ATOM 57 N ALA A 12 -5.979 2.718 1.115 1.00 0.67 N ATOM 58 CA ALA A 12 -5.235 2.667 -0.131 1.00 0.75 C ATOM 59 C ALA A 12 -5.742 3.719 -1.109 1.00 0.75 C ATOM 60 O ALA A 12 -4.985 4.597 -1.533 1.00 0.94 O ATOM 61 CB ALA A 12 -5.327 1.280 -0.739 1.00 0.74 C ATOM 0 H ALA A 12 -6.904 2.290 1.070 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.188 2.885 0.082 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.765 1.254 -1.673 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.911 0.550 -0.045 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.371 1.038 -0.937 1.00 0.74 H new ATOM 67 N CYS A 13 -7.019 3.642 -1.464 1.00 0.60 N ATOM 68 CA CYS A 13 -7.607 4.626 -2.357 1.00 0.62 C ATOM 69 C CYS A 13 -8.549 5.521 -1.563 1.00 0.65 C ATOM 70 O CYS A 13 -8.733 5.321 -0.370 1.00 0.77 O ATOM 71 CB CYS A 13 -8.332 3.945 -3.534 1.00 0.64 C ATOM 72 SG CYS A 13 -9.942 3.187 -3.137 1.00 0.57 S ATOM 0 H CYS A 13 -7.660 2.914 -1.149 1.00 0.60 H new ATOM 0 HA CYS A 13 -6.816 5.240 -2.787 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -8.483 4.684 -4.321 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -7.679 3.174 -3.942 1.00 0.64 H new ATOM 0 HG CYS A 13 -9.804 2.377 -2.129 1.00 0.57 H new ATOM 77 N GLU A 14 -9.132 6.514 -2.205 1.00 0.67 N ATOM 78 CA GLU A 14 -9.980 7.462 -1.496 1.00 0.72 C ATOM 79 C GLU A 14 -11.452 7.093 -1.641 1.00 0.67 C ATOM 80 O GLU A 14 -12.333 7.947 -1.512 1.00 0.79 O ATOM 81 CB GLU A 14 -9.728 8.881 -2.010 1.00 0.86 C ATOM 82 CG GLU A 14 -8.296 9.348 -1.811 1.00 1.40 C ATOM 83 CD GLU A 14 -8.041 10.718 -2.403 1.00 2.08 C ATOM 84 OE1 GLU A 14 -8.231 11.722 -1.684 1.00 2.73 O ATOM 85 OE2 GLU A 14 -7.652 10.800 -3.587 1.00 2.67 O ATOM 0 H GLU A 14 -9.038 6.688 -3.206 1.00 0.67 H new ATOM 0 HA GLU A 14 -9.728 7.422 -0.436 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -9.972 8.924 -3.071 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -10.401 9.570 -1.500 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.070 9.370 -0.745 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -7.617 8.628 -2.266 1.00 1.40 H new ATOM 92 N LYS A 15 -11.712 5.821 -1.904 1.00 0.58 N ATOM 93 CA LYS A 15 -13.075 5.335 -2.033 1.00 0.57 C ATOM 94 C LYS A 15 -13.522 4.665 -0.739 1.00 0.51 C ATOM 95 O LYS A 15 -12.701 4.326 0.117 1.00 0.56 O ATOM 96 CB LYS A 15 -13.196 4.361 -3.209 1.00 0.59 C ATOM 97 CG LYS A 15 -12.817 4.985 -4.544 1.00 0.72 C ATOM 98 CD LYS A 15 -13.211 4.109 -5.726 1.00 1.27 C ATOM 99 CE LYS A 15 -12.474 2.779 -5.724 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.998 2.955 -5.808 1.00 2.39 N ATOM 0 H LYS A 15 -10.995 5.107 -2.032 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.726 6.187 -2.229 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.557 3.497 -3.024 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.221 3.994 -3.265 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.301 5.957 -4.638 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.742 5.161 -4.568 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -14.285 3.927 -5.700 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.000 4.638 -6.655 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.722 2.229 -4.816 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.815 2.175 -6.565 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.589 2.191 -6.383 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -10.782 3.873 -6.247 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.590 2.924 -4.852 1.00 2.39 H new ATOM 114 N THR A 16 -14.823 4.487 -0.598 1.00 0.51 N ATOM 115 CA THR A 16 -15.396 3.927 0.610 1.00 0.52 C ATOM 116 C THR A 16 -15.260 2.412 0.664 1.00 0.44 C ATOM 117 O THR A 16 -15.444 1.720 -0.340 1.00 0.43 O ATOM 118 CB THR A 16 -16.879 4.297 0.713 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.457 4.327 -0.599 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.069 5.648 1.391 1.00 1.09 C ATOM 0 H THR A 16 -15.508 4.726 -1.315 1.00 0.51 H new ATOM 0 HA THR A 16 -14.841 4.349 1.448 1.00 0.52 H new ATOM 0 HB THR A 16 -17.378 3.542 1.321 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.122 3.568 -1.121 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.132 5.880 1.448 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.651 5.612 2.397 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.560 6.420 0.814 1.00 1.09 H new ATOM 128 N VAL A 17 -14.946 1.907 1.847 1.00 0.44 N ATOM 129 CA VAL A 17 -14.812 0.479 2.068 1.00 0.41 C ATOM 130 C VAL A 17 -15.925 -0.039 2.964 1.00 0.45 C ATOM 131 O VAL A 17 -16.164 0.495 4.050 1.00 0.53 O ATOM 132 CB VAL A 17 -13.453 0.126 2.707 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.400 -1.340 3.103 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.325 0.439 1.751 1.00 0.45 C ATOM 0 H VAL A 17 -14.778 2.475 2.677 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.877 0.003 1.090 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.339 0.731 3.606 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.431 -1.561 3.551 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.190 -1.551 3.824 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.541 -1.961 2.218 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.373 0.185 2.216 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.450 -0.143 0.838 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.338 1.502 1.508 1.00 0.45 H new ATOM 144 N TYR A 18 -16.608 -1.064 2.493 1.00 0.47 N ATOM 145 CA TYR A 18 -17.589 -1.767 3.294 1.00 0.56 C ATOM 146 C TYR A 18 -17.141 -3.213 3.461 1.00 0.58 C ATOM 147 O TYR A 18 -16.113 -3.593 2.904 1.00 0.60 O ATOM 148 CB TYR A 18 -18.968 -1.706 2.642 1.00 0.66 C ATOM 149 CG TYR A 18 -19.474 -0.299 2.422 1.00 0.76 C ATOM 150 CD1 TYR A 18 -20.157 0.377 3.424 1.00 1.23 C ATOM 151 CD2 TYR A 18 -19.270 0.349 1.213 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.623 1.661 3.225 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.734 1.632 1.006 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.397 2.289 2.021 1.00 1.14 C ATOM 155 OH TYR A 18 -20.874 3.563 1.810 1.00 1.36 O ATOM 0 H TYR A 18 -16.499 -1.431 1.548 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.665 -1.291 4.271 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.930 -2.223 1.683 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.680 -2.245 3.267 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.326 -0.109 4.373 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.740 -0.159 0.421 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -21.162 2.170 4.010 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -19.579 2.119 0.054 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.627 3.860 0.909 1.00 1.36 H new ATOM 165 N HIS A 19 -17.895 -4.016 4.200 1.00 0.68 N ATOM 166 CA HIS A 19 -17.489 -5.397 4.476 1.00 0.77 C ATOM 167 C HIS A 19 -17.228 -6.188 3.184 1.00 0.74 C ATOM 168 O HIS A 19 -16.392 -7.093 3.166 1.00 0.84 O ATOM 169 CB HIS A 19 -18.536 -6.117 5.345 1.00 0.96 C ATOM 170 CG HIS A 19 -19.864 -6.341 4.680 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.178 -7.506 4.013 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.963 -5.555 4.598 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.410 -7.429 3.550 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.909 -6.257 3.891 1.00 2.37 N ATOM 0 H HIS A 19 -18.784 -3.743 4.618 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.551 -5.349 5.029 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.132 -7.082 5.650 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.694 -5.536 6.253 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -21.075 -4.563 5.011 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -21.923 -8.195 2.987 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.847 -5.925 3.666 1.00 2.37 H new ATOM 183 N ALA A 20 -17.922 -5.810 2.111 1.00 0.68 N ATOM 184 CA ALA A 20 -17.840 -6.511 0.827 1.00 0.76 C ATOM 185 C ALA A 20 -16.407 -6.663 0.327 1.00 0.67 C ATOM 186 O ALA A 20 -15.918 -7.777 0.136 1.00 0.86 O ATOM 187 CB ALA A 20 -18.639 -5.748 -0.211 1.00 0.86 C ATOM 0 H ALA A 20 -18.556 -5.011 2.106 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.244 -7.511 0.981 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.581 -6.266 -1.168 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.680 -5.686 0.105 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -18.231 -4.743 -0.317 1.00 0.86 H new ATOM 193 N GLU A 21 -15.734 -5.542 0.154 1.00 0.49 N ATOM 194 CA GLU A 21 -14.416 -5.509 -0.466 1.00 0.51 C ATOM 195 C GLU A 21 -13.356 -5.200 0.593 1.00 0.42 C ATOM 196 O GLU A 21 -12.253 -4.763 0.287 1.00 0.49 O ATOM 197 CB GLU A 21 -14.433 -4.444 -1.583 1.00 0.70 C ATOM 198 CG GLU A 21 -13.156 -4.313 -2.408 1.00 0.80 C ATOM 199 CD GLU A 21 -12.863 -5.507 -3.293 1.00 1.82 C ATOM 200 OE1 GLU A 21 -13.823 -6.082 -3.848 1.00 1.92 O ATOM 201 OE2 GLU A 21 -11.681 -5.904 -3.403 1.00 2.86 O ATOM 0 H GLU A 21 -16.082 -4.626 0.438 1.00 0.49 H new ATOM 0 HA GLU A 21 -14.168 -6.476 -0.904 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -15.257 -4.671 -2.260 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.649 -3.476 -1.131 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -13.230 -3.422 -3.032 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.314 -4.161 -1.732 1.00 0.80 H new ATOM 208 N GLU A 22 -13.696 -5.466 1.845 1.00 0.38 N ATOM 209 CA GLU A 22 -12.840 -5.088 2.964 1.00 0.35 C ATOM 210 C GLU A 22 -11.723 -6.097 3.204 1.00 0.37 C ATOM 211 O GLU A 22 -11.936 -7.311 3.166 1.00 0.49 O ATOM 212 CB GLU A 22 -13.661 -4.950 4.245 1.00 0.43 C ATOM 213 CG GLU A 22 -12.811 -4.635 5.465 1.00 0.47 C ATOM 214 CD GLU A 22 -13.571 -4.769 6.763 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.851 -5.914 7.174 1.00 1.28 O ATOM 216 OE2 GLU A 22 -13.887 -3.729 7.380 1.00 1.12 O ATOM 0 H GLU A 22 -14.557 -5.942 2.114 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.389 -4.131 2.700 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.402 -4.162 4.112 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.209 -5.876 4.420 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.950 -5.303 5.484 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.425 -3.619 5.380 1.00 0.47 H new ATOM 223 N ILE A 23 -10.534 -5.571 3.444 1.00 0.33 N ATOM 224 CA ILE A 23 -9.427 -6.350 3.959 1.00 0.35 C ATOM 225 C ILE A 23 -8.771 -5.556 5.092 1.00 0.37 C ATOM 226 O ILE A 23 -8.474 -4.371 4.938 1.00 0.41 O ATOM 227 CB ILE A 23 -8.402 -6.710 2.846 1.00 0.38 C ATOM 228 CG1 ILE A 23 -7.529 -7.887 3.293 1.00 0.53 C ATOM 229 CG2 ILE A 23 -7.541 -5.518 2.462 1.00 0.78 C ATOM 230 CD1 ILE A 23 -6.615 -8.421 2.212 1.00 0.83 C ATOM 0 H ILE A 23 -10.311 -4.588 3.286 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.799 -7.301 4.341 1.00 0.35 H new ATOM 0 HB ILE A 23 -8.963 -7.001 1.958 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -6.924 -7.575 4.144 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -8.175 -8.694 3.640 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.839 -5.813 1.682 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -8.177 -4.714 2.093 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.989 -5.172 3.336 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -6.031 -9.252 2.607 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.212 -8.766 1.368 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -5.942 -7.630 1.881 1.00 0.83 H new ATOM 242 N GLN A 24 -8.605 -6.173 6.247 1.00 0.42 N ATOM 243 CA GLN A 24 -8.096 -5.453 7.404 1.00 0.47 C ATOM 244 C GLN A 24 -6.635 -5.775 7.664 1.00 0.46 C ATOM 245 O GLN A 24 -6.274 -6.913 7.978 1.00 0.54 O ATOM 246 CB GLN A 24 -8.931 -5.745 8.648 1.00 0.60 C ATOM 247 CG GLN A 24 -10.366 -5.256 8.534 1.00 0.82 C ATOM 248 CD GLN A 24 -11.114 -5.324 9.850 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.834 -6.171 10.697 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.074 -4.431 10.030 1.00 1.59 N ATOM 0 H GLN A 24 -8.811 -7.158 6.411 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.173 -4.389 7.178 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.934 -6.819 8.832 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.461 -5.275 9.512 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.367 -4.228 8.173 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.892 -5.855 7.791 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.275 -3.745 9.303 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.613 -4.429 10.896 1.00 1.59 H new ATOM 259 N CYS A 25 -5.799 -4.764 7.504 1.00 0.44 N ATOM 260 CA CYS A 25 -4.386 -4.877 7.808 1.00 0.48 C ATOM 261 C CYS A 25 -4.021 -3.891 8.910 1.00 0.50 C ATOM 262 O CYS A 25 -4.249 -2.684 8.767 1.00 0.57 O ATOM 263 CB CYS A 25 -3.547 -4.616 6.551 1.00 0.57 C ATOM 264 SG CYS A 25 -1.759 -4.773 6.799 1.00 0.92 S ATOM 0 H CYS A 25 -6.081 -3.846 7.161 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.174 -5.889 8.153 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.856 -5.313 5.772 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.764 -3.612 6.186 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.143 -4.536 5.679 1.00 0.92 H new ATOM 270 N ASN A 26 -3.498 -4.421 10.017 1.00 0.57 N ATOM 271 CA ASN A 26 -3.055 -3.618 11.162 1.00 0.68 C ATOM 272 C ASN A 26 -4.236 -3.023 11.926 1.00 0.76 C ATOM 273 O ASN A 26 -4.514 -3.417 13.060 1.00 1.38 O ATOM 274 CB ASN A 26 -2.087 -2.515 10.726 1.00 0.83 C ATOM 275 CG ASN A 26 -1.743 -1.562 11.854 1.00 1.26 C ATOM 276 OD1 ASN A 26 -2.385 -0.523 12.026 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.733 -1.907 12.633 1.00 1.27 N ATOM 0 H ASN A 26 -3.368 -5.424 10.147 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.526 -4.290 11.837 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -1.171 -2.969 10.347 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.529 -1.953 9.903 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.459 -1.305 13.410 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.227 -2.775 12.458 1.00 1.27 H new ATOM 284 N GLY A 27 -4.922 -2.078 11.311 1.00 0.68 N ATOM 285 CA GLY A 27 -6.051 -1.442 11.956 1.00 0.78 C ATOM 286 C GLY A 27 -6.866 -0.614 10.987 1.00 0.67 C ATOM 287 O GLY A 27 -7.633 0.259 11.393 1.00 0.97 O ATOM 0 H GLY A 27 -4.718 -1.737 10.372 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.688 -2.204 12.406 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.694 -0.805 12.766 1.00 0.78 H new ATOM 291 N ARG A 28 -6.710 -0.896 9.700 1.00 0.62 N ATOM 292 CA ARG A 28 -7.390 -0.131 8.667 1.00 0.57 C ATOM 293 C ARG A 28 -8.125 -1.056 7.708 1.00 0.47 C ATOM 294 O ARG A 28 -7.640 -2.146 7.391 1.00 0.47 O ATOM 295 CB ARG A 28 -6.387 0.723 7.882 1.00 0.70 C ATOM 296 CG ARG A 28 -5.652 1.755 8.723 1.00 1.31 C ATOM 297 CD ARG A 28 -4.664 2.555 7.888 1.00 1.76 C ATOM 298 NE ARG A 28 -3.948 3.545 8.692 1.00 2.35 N ATOM 299 CZ ARG A 28 -2.951 4.306 8.232 1.00 3.10 C ATOM 300 NH1 ARG A 28 -2.562 4.204 6.970 1.00 3.50 N ATOM 301 NH2 ARG A 28 -2.345 5.170 9.037 1.00 3.92 N ATOM 0 H ARG A 28 -6.118 -1.649 9.348 1.00 0.62 H new ATOM 0 HA ARG A 28 -8.113 0.522 9.156 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.655 0.065 7.414 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -6.915 1.236 7.078 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -6.373 2.431 9.182 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -5.123 1.255 9.534 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -3.948 1.877 7.424 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -5.195 3.059 7.080 1.00 1.76 H new ATOM 0 HE ARG A 28 -4.228 3.662 9.666 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -3.024 3.543 6.346 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -1.800 4.787 6.622 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -2.640 5.254 10.010 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -1.584 5.750 8.683 1.00 3.92 H new ATOM 315 N SER A 29 -9.293 -0.623 7.257 1.00 0.47 N ATOM 316 CA SER A 29 -10.051 -1.363 6.263 1.00 0.42 C ATOM 317 C SER A 29 -9.664 -0.901 4.859 1.00 0.38 C ATOM 318 O SER A 29 -9.863 0.259 4.491 1.00 0.47 O ATOM 319 CB SER A 29 -11.557 -1.181 6.488 1.00 0.49 C ATOM 320 OG SER A 29 -11.971 -1.755 7.721 1.00 0.72 O ATOM 0 H SER A 29 -9.737 0.242 7.566 1.00 0.47 H new ATOM 0 HA SER A 29 -9.815 -2.423 6.363 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.802 -0.119 6.479 1.00 0.49 H new ATOM 0 HB3 SER A 29 -12.107 -1.642 5.668 1.00 0.49 H new ATOM 0 HG SER A 29 -12.647 -2.444 7.551 1.00 0.72 H new ATOM 326 N PHE A 30 -9.072 -1.805 4.102 1.00 0.33 N ATOM 327 CA PHE A 30 -8.686 -1.538 2.723 1.00 0.34 C ATOM 328 C PHE A 30 -9.621 -2.285 1.791 1.00 0.33 C ATOM 329 O PHE A 30 -10.435 -3.086 2.239 1.00 0.39 O ATOM 330 CB PHE A 30 -7.259 -2.029 2.461 1.00 0.39 C ATOM 331 CG PHE A 30 -6.217 -1.452 3.376 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.919 -2.058 4.586 1.00 1.02 C ATOM 333 CD2 PHE A 30 -5.530 -0.305 3.019 1.00 1.16 C ATOM 334 CE1 PHE A 30 -4.956 -1.529 5.423 1.00 1.04 C ATOM 335 CE2 PHE A 30 -4.565 0.228 3.854 1.00 1.20 C ATOM 336 CZ PHE A 30 -4.278 -0.385 5.057 1.00 0.54 C ATOM 0 H PHE A 30 -8.844 -2.746 4.422 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.740 -0.463 2.549 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -7.241 -3.115 2.552 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.991 -1.791 1.432 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -6.446 -2.954 4.878 1.00 1.02 H new ATOM 0 HD2 PHE A 30 -5.750 0.179 2.079 1.00 1.16 H new ATOM 0 HE1 PHE A 30 -4.734 -2.011 6.364 1.00 1.04 H new ATOM 0 HE2 PHE A 30 -4.036 1.124 3.565 1.00 1.20 H new ATOM 0 HZ PHE A 30 -3.525 0.030 5.710 1.00 0.54 H new ATOM 346 N HIS A 31 -9.511 -2.016 0.500 1.00 0.30 N ATOM 347 CA HIS A 31 -10.121 -2.878 -0.500 1.00 0.30 C ATOM 348 C HIS A 31 -9.168 -4.022 -0.800 1.00 0.32 C ATOM 349 O HIS A 31 -7.958 -3.814 -0.853 1.00 0.36 O ATOM 350 CB HIS A 31 -10.424 -2.123 -1.801 1.00 0.34 C ATOM 351 CG HIS A 31 -11.524 -1.116 -1.694 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.409 0.126 -2.258 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.735 -1.218 -1.093 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.538 0.760 -1.986 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.378 -0.019 -1.284 1.00 0.53 N ATOM 0 H HIS A 31 -9.009 -1.213 0.121 1.00 0.30 H new ATOM 0 HA HIS A 31 -11.066 -3.247 -0.102 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.517 -1.617 -2.132 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.685 -2.847 -2.573 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -13.121 -2.078 -0.565 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.756 1.773 -2.289 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -14.311 0.231 -0.957 1.00 0.53 H new ATOM 363 N LYS A 32 -9.702 -5.220 -0.984 1.00 0.37 N ATOM 364 CA LYS A 32 -8.876 -6.369 -1.349 1.00 0.45 C ATOM 365 C LYS A 32 -8.173 -6.103 -2.677 1.00 0.49 C ATOM 366 O LYS A 32 -7.026 -6.497 -2.886 1.00 0.59 O ATOM 367 CB LYS A 32 -9.722 -7.641 -1.449 1.00 0.59 C ATOM 368 CG LYS A 32 -8.932 -8.853 -1.914 1.00 0.88 C ATOM 369 CD LYS A 32 -9.820 -10.071 -2.078 1.00 1.14 C ATOM 370 CE LYS A 32 -9.039 -11.230 -2.668 1.00 1.79 C ATOM 371 NZ LYS A 32 -9.872 -12.449 -2.819 1.00 2.38 N ATOM 0 H LYS A 32 -10.697 -5.425 -0.888 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.129 -6.516 -0.569 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.161 -7.854 -0.475 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.547 -7.467 -2.140 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.444 -8.628 -2.862 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -8.143 -9.072 -1.194 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.232 -10.359 -1.111 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -10.663 -9.828 -2.725 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -8.642 -10.940 -3.641 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -8.185 -11.453 -2.029 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -9.297 -13.214 -3.225 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -10.230 -12.742 -1.888 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.673 -12.246 -3.450 1.00 2.38 H new ATOM 385 N THR A 33 -8.879 -5.419 -3.565 1.00 0.49 N ATOM 386 CA THR A 33 -8.329 -5.015 -4.848 1.00 0.60 C ATOM 387 C THR A 33 -7.210 -3.982 -4.663 1.00 0.58 C ATOM 388 O THR A 33 -6.273 -3.914 -5.460 1.00 0.78 O ATOM 389 CB THR A 33 -9.441 -4.429 -5.740 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.552 -5.340 -5.786 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.938 -4.176 -7.152 1.00 1.25 C ATOM 0 H THR A 33 -9.846 -5.130 -3.416 1.00 0.49 H new ATOM 0 HA THR A 33 -7.908 -5.897 -5.331 1.00 0.60 H new ATOM 0 HB THR A 33 -9.755 -3.477 -5.311 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.983 -5.375 -4.907 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.745 -3.763 -7.757 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.109 -3.469 -7.122 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.599 -5.114 -7.591 1.00 1.25 H new ATOM 399 N CYS A 34 -7.301 -3.202 -3.592 1.00 0.46 N ATOM 400 CA CYS A 34 -6.307 -2.183 -3.295 1.00 0.49 C ATOM 401 C CYS A 34 -5.187 -2.746 -2.422 1.00 0.51 C ATOM 402 O CYS A 34 -4.238 -2.039 -2.087 1.00 0.63 O ATOM 403 CB CYS A 34 -6.964 -0.992 -2.592 1.00 0.45 C ATOM 404 SG CYS A 34 -8.163 -0.084 -3.619 1.00 0.58 S ATOM 0 H CYS A 34 -8.059 -3.258 -2.912 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.874 -1.850 -4.238 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.469 -1.348 -1.694 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -6.185 -0.302 -2.267 1.00 0.45 H new ATOM 0 HG CYS A 34 -9.254 0.114 -2.940 1.00 0.58 H new ATOM 409 N PHE A 35 -5.293 -4.020 -2.067 1.00 0.48 N ATOM 410 CA PHE A 35 -4.300 -4.654 -1.210 1.00 0.50 C ATOM 411 C PHE A 35 -3.085 -5.070 -2.031 1.00 0.56 C ATOM 412 O PHE A 35 -2.760 -6.251 -2.164 1.00 1.05 O ATOM 413 CB PHE A 35 -4.905 -5.858 -0.483 1.00 0.48 C ATOM 414 CG PHE A 35 -4.064 -6.361 0.660 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.010 -5.660 1.855 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.330 -7.533 0.543 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.245 -6.116 2.909 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.563 -7.994 1.595 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.520 -7.283 2.780 1.00 0.43 C ATOM 0 H PHE A 35 -6.054 -4.633 -2.358 1.00 0.48 H new ATOM 0 HA PHE A 35 -3.977 -3.934 -0.458 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.890 -5.585 -0.105 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.051 -6.667 -1.198 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.574 -4.745 1.962 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.359 -8.091 -0.381 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.214 -5.560 3.834 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -1.998 -8.908 1.492 1.00 0.93 H new ATOM 0 HZ PHE A 35 -1.920 -7.641 3.604 1.00 0.43 H new ATOM 429 N HIS A 36 -2.448 -4.086 -2.629 1.00 0.44 N ATOM 430 CA HIS A 36 -1.209 -4.285 -3.355 1.00 0.42 C ATOM 431 C HIS A 36 -0.174 -3.340 -2.788 1.00 0.39 C ATOM 432 O HIS A 36 -0.491 -2.586 -1.869 1.00 0.52 O ATOM 433 CB HIS A 36 -1.393 -4.049 -4.853 1.00 0.60 C ATOM 434 CG HIS A 36 -2.428 -4.930 -5.491 1.00 0.57 C ATOM 435 ND1 HIS A 36 -2.925 -6.078 -4.909 1.00 0.83 N ATOM 436 CD2 HIS A 36 -3.064 -4.812 -6.673 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.821 -6.622 -5.712 1.00 1.11 C ATOM 438 NE2 HIS A 36 -3.924 -5.871 -6.790 1.00 1.15 N ATOM 0 H HIS A 36 -2.776 -3.120 -2.626 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.882 -5.318 -3.237 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -1.669 -3.007 -5.014 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -0.438 -4.207 -5.355 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -2.644 -6.448 -4.001 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -2.921 -4.024 -7.398 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.375 -7.528 -5.518 1.00 1.11 H new ATOM 447 N CYS A 37 1.058 -3.396 -3.284 1.00 0.34 N ATOM 448 CA CYS A 37 2.101 -2.557 -2.732 1.00 0.37 C ATOM 449 C CYS A 37 1.693 -1.101 -2.732 1.00 0.45 C ATOM 450 O CYS A 37 1.372 -0.507 -3.764 1.00 0.49 O ATOM 451 CB CYS A 37 3.437 -2.707 -3.443 1.00 0.37 C ATOM 452 SG CYS A 37 4.775 -1.780 -2.616 1.00 0.76 S ATOM 0 H CYS A 37 1.349 -4.002 -4.051 1.00 0.34 H new ATOM 0 HA CYS A 37 2.236 -2.901 -1.707 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.705 -3.763 -3.488 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.339 -2.359 -4.471 1.00 0.37 H new ATOM 0 HG CYS A 37 5.879 -2.463 -2.679 1.00 0.76 H new ATOM 457 N MET A 38 1.711 -0.566 -1.541 1.00 0.50 N ATOM 458 CA MET A 38 1.372 0.801 -1.272 1.00 0.59 C ATOM 459 C MET A 38 2.490 1.742 -1.744 1.00 0.62 C ATOM 460 O MET A 38 2.403 2.962 -1.598 1.00 0.75 O ATOM 461 CB MET A 38 1.123 0.889 0.234 1.00 0.71 C ATOM 462 CG MET A 38 0.691 2.230 0.751 1.00 0.68 C ATOM 463 SD MET A 38 -0.683 2.935 -0.182 1.00 1.22 S ATOM 464 CE MET A 38 -1.865 1.588 -0.101 1.00 0.92 C ATOM 0 H MET A 38 1.971 -1.089 -0.705 1.00 0.50 H new ATOM 0 HA MET A 38 0.482 1.115 -1.816 1.00 0.59 H new ATOM 0 HB2 MET A 38 0.361 0.156 0.500 1.00 0.71 H new ATOM 0 HB3 MET A 38 2.038 0.600 0.751 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.401 2.134 1.797 1.00 0.68 H new ATOM 0 HG3 MET A 38 1.537 2.917 0.716 1.00 0.68 H new ATOM 0 HE1 MET A 38 -2.631 1.730 -0.864 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.351 0.642 -0.274 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.332 1.572 0.884 1.00 0.92 H new ATOM 474 N ALA A 39 3.540 1.163 -2.325 1.00 0.58 N ATOM 475 CA ALA A 39 4.652 1.941 -2.847 1.00 0.68 C ATOM 476 C ALA A 39 4.789 1.782 -4.359 1.00 0.70 C ATOM 477 O ALA A 39 4.698 2.765 -5.094 1.00 0.91 O ATOM 478 CB ALA A 39 5.949 1.562 -2.158 1.00 0.69 C ATOM 0 H ALA A 39 3.640 0.155 -2.444 1.00 0.58 H new ATOM 0 HA ALA A 39 4.440 2.989 -2.638 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.765 2.158 -2.566 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.861 1.751 -1.088 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.154 0.504 -2.324 1.00 0.69 H new ATOM 484 N CYS A 40 5.000 0.552 -4.836 1.00 0.62 N ATOM 485 CA CYS A 40 5.179 0.344 -6.266 1.00 0.68 C ATOM 486 C CYS A 40 3.893 -0.184 -6.896 1.00 0.75 C ATOM 487 O CYS A 40 3.042 0.599 -7.318 1.00 1.38 O ATOM 488 CB CYS A 40 6.386 -0.571 -6.574 1.00 0.67 C ATOM 489 SG CYS A 40 6.314 -2.272 -5.895 1.00 0.71 S ATOM 0 H CYS A 40 5.049 -0.292 -4.266 1.00 0.62 H new ATOM 0 HA CYS A 40 5.404 1.311 -6.716 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.495 -0.640 -7.656 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.286 -0.089 -6.193 1.00 0.67 H new ATOM 0 HG CYS A 40 5.761 -2.247 -4.719 1.00 0.71 H new ATOM 494 N ARG A 41 3.754 -1.500 -6.935 1.00 0.60 N ATOM 495 CA ARG A 41 2.545 -2.139 -7.450 1.00 0.61 C ATOM 496 C ARG A 41 2.591 -3.654 -7.269 1.00 0.53 C ATOM 497 O ARG A 41 1.734 -4.367 -7.795 1.00 0.68 O ATOM 498 CB ARG A 41 2.346 -1.822 -8.938 1.00 0.78 C ATOM 499 CG ARG A 41 1.102 -0.999 -9.241 1.00 1.14 C ATOM 500 CD ARG A 41 -0.170 -1.721 -8.822 1.00 1.17 C ATOM 501 NE ARG A 41 -0.304 -3.033 -9.459 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.348 -3.396 -10.210 1.00 1.99 C ATOM 503 NH1 ARG A 41 -2.332 -2.534 -10.455 1.00 2.00 N ATOM 504 NH2 ARG A 41 -1.398 -4.617 -10.730 1.00 2.78 N ATOM 0 H ARG A 41 4.468 -2.154 -6.614 1.00 0.60 H new ATOM 0 HA ARG A 41 1.709 -1.738 -6.877 1.00 0.61 H new ATOM 0 HB2 ARG A 41 3.221 -1.285 -9.303 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.292 -2.758 -9.493 1.00 0.78 H new ATOM 0 HG2 ARG A 41 1.164 -0.042 -8.723 1.00 1.14 H new ATOM 0 HG3 ARG A 41 1.061 -0.781 -10.308 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -0.175 -1.844 -7.739 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -1.034 -1.107 -9.077 1.00 1.17 H new ATOM 0 HE ARG A 41 0.445 -3.711 -9.321 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -2.292 -1.591 -10.069 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -3.126 -2.817 -11.029 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -0.640 -5.277 -10.556 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -2.195 -4.895 -11.303 1.00 2.78 H new ATOM 518 N LYS A 42 3.586 -4.139 -6.535 1.00 0.43 N ATOM 519 CA LYS A 42 3.719 -5.566 -6.257 1.00 0.42 C ATOM 520 C LYS A 42 2.421 -6.121 -5.676 1.00 0.36 C ATOM 521 O LYS A 42 1.752 -5.459 -4.886 1.00 0.35 O ATOM 522 CB LYS A 42 4.873 -5.791 -5.273 1.00 0.46 C ATOM 523 CG LYS A 42 5.083 -7.244 -4.862 1.00 0.51 C ATOM 524 CD LYS A 42 5.604 -8.085 -6.010 1.00 1.00 C ATOM 525 CE LYS A 42 5.763 -9.537 -5.597 1.00 1.15 C ATOM 526 NZ LYS A 42 4.453 -10.186 -5.317 1.00 1.80 N ATOM 0 H LYS A 42 4.317 -3.562 -6.119 1.00 0.43 H new ATOM 0 HA LYS A 42 3.930 -6.090 -7.189 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.794 -5.417 -5.722 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.691 -5.197 -4.378 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.787 -7.288 -4.031 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.141 -7.660 -4.505 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.918 -8.017 -6.855 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.564 -7.692 -6.346 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.277 -10.084 -6.388 1.00 1.15 H new ATOM 0 HE3 LYS A 42 6.393 -9.594 -4.709 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 4.601 -11.197 -5.121 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 4.011 -9.734 -4.491 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 3.830 -10.081 -6.143 1.00 1.80 H new ATOM 540 N ALA A 43 2.050 -7.319 -6.093 1.00 0.41 N ATOM 541 CA ALA A 43 0.875 -7.972 -5.543 1.00 0.42 C ATOM 542 C ALA A 43 1.216 -8.587 -4.192 1.00 0.39 C ATOM 543 O ALA A 43 1.975 -9.555 -4.124 1.00 0.54 O ATOM 544 CB ALA A 43 0.364 -9.038 -6.499 1.00 0.53 C ATOM 0 H ALA A 43 2.542 -7.857 -6.806 1.00 0.41 H new ATOM 0 HA ALA A 43 0.087 -7.231 -5.407 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.517 -9.518 -6.072 1.00 0.53 H new ATOM 0 HB2 ALA A 43 0.100 -8.577 -7.451 1.00 0.53 H new ATOM 0 HB3 ALA A 43 1.141 -9.785 -6.661 1.00 0.53 H new ATOM 550 N LEU A 44 0.691 -8.003 -3.124 1.00 0.35 N ATOM 551 CA LEU A 44 0.919 -8.522 -1.779 1.00 0.34 C ATOM 552 C LEU A 44 -0.198 -9.466 -1.378 1.00 0.41 C ATOM 553 O LEU A 44 -1.370 -9.205 -1.652 1.00 0.47 O ATOM 554 CB LEU A 44 1.021 -7.389 -0.743 1.00 0.31 C ATOM 555 CG LEU A 44 2.369 -6.661 -0.668 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.509 -7.655 -0.519 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.588 -5.796 -1.889 1.00 0.27 C ATOM 0 H LEU A 44 0.104 -7.170 -3.161 1.00 0.35 H new ATOM 0 HA LEU A 44 1.867 -9.060 -1.798 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.246 -6.654 -0.961 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.800 -7.803 0.241 1.00 0.31 H new ATOM 0 HG LEU A 44 2.350 -6.016 0.211 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.456 -7.118 -0.468 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.370 -8.234 0.394 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.520 -8.328 -1.377 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.551 -5.292 -1.810 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.578 -6.419 -2.783 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.794 -5.053 -1.956 1.00 0.27 H new ATOM 569 N ASP A 45 0.172 -10.566 -0.750 1.00 0.47 N ATOM 570 CA ASP A 45 -0.802 -11.512 -0.231 1.00 0.57 C ATOM 571 C ASP A 45 -0.704 -11.570 1.288 1.00 0.55 C ATOM 572 O ASP A 45 -0.032 -10.736 1.896 1.00 0.54 O ATOM 573 CB ASP A 45 -0.603 -12.911 -0.834 1.00 0.71 C ATOM 574 CG ASP A 45 0.670 -13.588 -0.363 1.00 1.35 C ATOM 575 OD1 ASP A 45 0.646 -14.228 0.708 1.00 2.17 O ATOM 576 OD2 ASP A 45 1.701 -13.483 -1.062 1.00 1.65 O ATOM 0 H ASP A 45 1.144 -10.829 -0.586 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.797 -11.169 -0.516 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -1.457 -13.536 -0.574 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.584 -12.832 -1.921 1.00 0.71 H new ATOM 581 N SER A 46 -1.349 -12.561 1.883 1.00 0.66 N ATOM 582 CA SER A 46 -1.444 -12.679 3.333 1.00 0.71 C ATOM 583 C SER A 46 -0.077 -12.681 4.026 1.00 0.65 C ATOM 584 O SER A 46 0.084 -12.095 5.098 1.00 0.73 O ATOM 585 CB SER A 46 -2.192 -13.964 3.682 1.00 0.90 C ATOM 586 OG SER A 46 -3.400 -14.062 2.944 1.00 1.58 O ATOM 0 H SER A 46 -1.823 -13.308 1.375 1.00 0.66 H new ATOM 0 HA SER A 46 -1.982 -11.802 3.694 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.560 -14.827 3.470 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.411 -13.984 4.750 1.00 0.90 H new ATOM 0 HG SER A 46 -3.862 -14.893 3.182 1.00 1.58 H new ATOM 592 N THR A 47 0.911 -13.331 3.423 1.00 0.63 N ATOM 593 CA THR A 47 2.186 -13.525 4.095 1.00 0.71 C ATOM 594 C THR A 47 3.260 -12.545 3.612 1.00 0.63 C ATOM 595 O THR A 47 4.212 -12.255 4.338 1.00 0.85 O ATOM 596 CB THR A 47 2.695 -14.978 3.923 1.00 0.89 C ATOM 597 OG1 THR A 47 3.863 -15.189 4.720 1.00 1.60 O ATOM 598 CG2 THR A 47 3.023 -15.289 2.470 1.00 1.71 C ATOM 0 H THR A 47 0.855 -13.727 2.485 1.00 0.63 H new ATOM 0 HA THR A 47 2.004 -13.329 5.152 1.00 0.71 H new ATOM 0 HB THR A 47 1.895 -15.644 4.248 1.00 0.89 H new ATOM 0 HG1 THR A 47 4.175 -16.111 4.605 1.00 1.60 H new ATOM 0 HG21 THR A 47 3.377 -16.317 2.389 1.00 1.71 H new ATOM 0 HG22 THR A 47 2.128 -15.164 1.860 1.00 1.71 H new ATOM 0 HG23 THR A 47 3.799 -14.609 2.119 1.00 1.71 H new ATOM 606 N THR A 48 3.108 -12.014 2.408 1.00 0.46 N ATOM 607 CA THR A 48 4.191 -11.260 1.786 1.00 0.43 C ATOM 608 C THR A 48 4.183 -9.773 2.142 1.00 0.33 C ATOM 609 O THR A 48 5.233 -9.131 2.109 1.00 0.36 O ATOM 610 CB THR A 48 4.170 -11.420 0.259 1.00 0.50 C ATOM 611 OG1 THR A 48 2.828 -11.298 -0.227 1.00 0.51 O ATOM 612 CG2 THR A 48 4.747 -12.767 -0.151 1.00 0.66 C ATOM 0 H THR A 48 2.259 -12.088 1.847 1.00 0.46 H new ATOM 0 HA THR A 48 5.110 -11.684 2.191 1.00 0.43 H new ATOM 0 HB THR A 48 4.785 -10.633 -0.177 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.598 -12.090 -0.756 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.722 -12.858 -1.237 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.778 -12.842 0.196 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.155 -13.567 0.294 1.00 0.66 H new ATOM 620 N VAL A 49 3.025 -9.223 2.492 1.00 0.33 N ATOM 621 CA VAL A 49 2.940 -7.795 2.799 1.00 0.30 C ATOM 622 C VAL A 49 3.769 -7.438 4.023 1.00 0.30 C ATOM 623 O VAL A 49 3.719 -8.120 5.053 1.00 0.36 O ATOM 624 CB VAL A 49 1.482 -7.317 2.994 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.684 -8.323 3.811 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.440 -5.951 3.668 1.00 0.51 C ATOM 0 H VAL A 49 2.145 -9.732 2.570 1.00 0.33 H new ATOM 0 HA VAL A 49 3.348 -7.275 1.932 1.00 0.30 H new ATOM 0 HB VAL A 49 1.029 -7.232 2.006 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.338 -7.963 3.934 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.671 -9.283 3.294 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.146 -8.444 4.791 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.403 -5.639 3.793 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.921 -6.012 4.644 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.966 -5.224 3.049 1.00 0.51 H new ATOM 636 N ALA A 50 4.554 -6.381 3.889 1.00 0.29 N ATOM 637 CA ALA A 50 5.368 -5.899 4.979 1.00 0.34 C ATOM 638 C ALA A 50 4.755 -4.659 5.592 1.00 0.34 C ATOM 639 O ALA A 50 4.754 -3.589 4.987 1.00 0.36 O ATOM 640 CB ALA A 50 6.787 -5.620 4.508 1.00 0.38 C ATOM 0 H ALA A 50 4.641 -5.841 3.028 1.00 0.29 H new ATOM 0 HA ALA A 50 5.410 -6.675 5.744 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.384 -5.258 5.345 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.228 -6.537 4.118 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.768 -4.865 3.722 1.00 0.38 H new ATOM 646 N ALA A 51 4.223 -4.813 6.789 1.00 0.39 N ATOM 647 CA ALA A 51 3.609 -3.705 7.483 1.00 0.42 C ATOM 648 C ALA A 51 4.450 -3.262 8.667 1.00 0.48 C ATOM 649 O ALA A 51 4.647 -4.008 9.630 1.00 0.68 O ATOM 650 CB ALA A 51 2.203 -4.067 7.938 1.00 0.54 C ATOM 0 H ALA A 51 4.205 -5.696 7.299 1.00 0.39 H new ATOM 0 HA ALA A 51 3.545 -2.871 6.784 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.759 -3.218 8.458 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.594 -4.320 7.070 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.248 -4.923 8.612 1.00 0.54 H new ATOM 656 N HIS A 52 4.963 -2.052 8.578 1.00 0.56 N ATOM 657 CA HIS A 52 5.582 -1.405 9.714 1.00 0.64 C ATOM 658 C HIS A 52 4.545 -0.504 10.355 1.00 0.68 C ATOM 659 O HIS A 52 4.379 0.650 9.955 1.00 0.71 O ATOM 660 CB HIS A 52 6.827 -0.599 9.308 1.00 0.74 C ATOM 661 CG HIS A 52 7.431 0.170 10.448 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.196 -0.411 11.431 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.338 1.481 10.774 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.540 0.507 12.316 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.031 1.667 11.944 1.00 1.32 N ATOM 0 H HIS A 52 4.963 -1.494 7.724 1.00 0.56 H new ATOM 0 HA HIS A 52 5.923 -2.162 10.420 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.575 -1.279 8.900 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.559 0.095 8.512 1.00 0.74 H new ATOM 0 HD2 HIS A 52 6.814 2.242 10.215 1.00 1.28 H new ATOM 0 HE1 HIS A 52 9.139 0.337 13.198 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.135 2.551 12.442 1.00 1.32 H new ATOM 674 N GLU A 53 3.830 -1.062 11.320 1.00 0.82 N ATOM 675 CA GLU A 53 2.751 -0.363 11.998 1.00 0.97 C ATOM 676 C GLU A 53 1.669 0.063 11.000 1.00 0.94 C ATOM 677 O GLU A 53 0.917 -0.777 10.507 1.00 1.26 O ATOM 678 CB GLU A 53 3.304 0.831 12.780 1.00 1.10 C ATOM 679 CG GLU A 53 4.406 0.433 13.747 1.00 1.47 C ATOM 680 CD GLU A 53 5.029 1.609 14.459 1.00 1.74 C ATOM 681 OE1 GLU A 53 4.515 1.998 15.527 1.00 2.36 O ATOM 682 OE2 GLU A 53 6.045 2.137 13.969 1.00 2.26 O ATOM 0 H GLU A 53 3.982 -2.013 11.655 1.00 0.82 H new ATOM 0 HA GLU A 53 2.284 -1.042 12.712 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.689 1.572 12.080 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.494 1.306 13.333 1.00 1.10 H new ATOM 0 HG2 GLU A 53 3.999 -0.257 14.487 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.181 -0.105 13.202 1.00 1.47 H new ATOM 689 N SER A 54 1.628 1.343 10.653 1.00 0.83 N ATOM 690 CA SER A 54 0.568 1.860 9.793 1.00 0.94 C ATOM 691 C SER A 54 1.008 1.944 8.328 1.00 0.85 C ATOM 692 O SER A 54 0.308 2.518 7.493 1.00 1.06 O ATOM 693 CB SER A 54 0.137 3.240 10.287 1.00 1.17 C ATOM 694 OG SER A 54 -0.133 3.222 11.683 1.00 1.85 O ATOM 0 H SER A 54 2.311 2.039 10.951 1.00 0.83 H new ATOM 0 HA SER A 54 -0.272 1.167 9.843 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.921 3.967 10.074 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.752 3.562 9.745 1.00 1.17 H new ATOM 0 HG SER A 54 -0.405 4.117 11.975 1.00 1.85 H new ATOM 700 N GLU A 55 2.163 1.368 8.015 1.00 0.70 N ATOM 701 CA GLU A 55 2.691 1.423 6.654 1.00 0.72 C ATOM 702 C GLU A 55 2.912 0.031 6.071 1.00 0.62 C ATOM 703 O GLU A 55 3.765 -0.720 6.535 1.00 0.87 O ATOM 704 CB GLU A 55 3.999 2.213 6.615 1.00 0.88 C ATOM 705 CG GLU A 55 3.821 3.705 6.834 1.00 1.09 C ATOM 706 CD GLU A 55 5.112 4.477 6.668 1.00 1.79 C ATOM 707 OE1 GLU A 55 5.549 4.668 5.516 1.00 2.34 O ATOM 708 OE2 GLU A 55 5.704 4.886 7.692 1.00 2.50 O ATOM 0 H GLU A 55 2.749 0.861 8.678 1.00 0.70 H new ATOM 0 HA GLU A 55 1.944 1.929 6.042 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.672 1.821 7.378 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.481 2.052 5.651 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.081 4.086 6.130 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.426 3.877 7.835 1.00 1.09 H new ATOM 715 N ILE A 56 2.143 -0.294 5.043 1.00 0.51 N ATOM 716 CA ILE A 56 2.269 -1.575 4.352 1.00 0.40 C ATOM 717 C ILE A 56 2.977 -1.388 3.013 1.00 0.36 C ATOM 718 O ILE A 56 2.690 -0.436 2.292 1.00 0.42 O ATOM 719 CB ILE A 56 0.882 -2.244 4.115 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.695 -2.584 2.632 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.254 -1.353 4.603 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.538 -3.409 2.331 1.00 0.51 C ATOM 0 H ILE A 56 1.418 0.315 4.664 1.00 0.51 H new ATOM 0 HA ILE A 56 2.859 -2.231 4.992 1.00 0.40 H new ATOM 0 HB ILE A 56 0.855 -3.168 4.692 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.644 -1.656 2.062 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.574 -3.125 2.282 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.208 -1.849 4.423 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.137 -1.167 5.671 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.230 -0.405 4.065 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.593 -3.604 1.260 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.483 -4.355 2.870 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.427 -2.863 2.646 1.00 0.51 H new ATOM 734 N TYR A 57 3.912 -2.280 2.696 1.00 0.30 N ATOM 735 CA TYR A 57 4.596 -2.260 1.401 1.00 0.31 C ATOM 736 C TYR A 57 5.022 -3.666 1.012 1.00 0.25 C ATOM 737 O TYR A 57 4.860 -4.605 1.790 1.00 0.25 O ATOM 738 CB TYR A 57 5.842 -1.353 1.434 1.00 0.39 C ATOM 739 CG TYR A 57 5.567 0.064 1.871 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.088 1.002 0.973 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.762 0.455 3.188 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.812 2.294 1.370 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.481 1.741 3.596 1.00 1.17 C ATOM 744 CZ TYR A 57 5.005 2.658 2.682 1.00 0.63 C ATOM 745 OH TYR A 57 4.712 3.943 3.079 1.00 0.76 O ATOM 0 H TYR A 57 4.216 -3.029 3.319 1.00 0.30 H new ATOM 0 HA TYR A 57 3.894 -1.864 0.667 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.579 -1.792 2.107 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.290 -1.334 0.440 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.928 0.717 -0.056 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.140 -0.259 3.904 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.446 3.016 0.654 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.633 2.029 4.626 1.00 1.17 H new ATOM 0 HH TYR A 57 5.207 4.153 3.899 1.00 0.76 H new ATOM 755 N CYS A 58 5.545 -3.812 -0.201 1.00 0.26 N ATOM 756 CA CYS A 58 6.135 -5.074 -0.607 1.00 0.27 C ATOM 757 C CYS A 58 7.524 -5.190 0.003 1.00 0.28 C ATOM 758 O CYS A 58 8.107 -4.190 0.435 1.00 0.35 O ATOM 759 CB CYS A 58 6.200 -5.193 -2.139 1.00 0.46 C ATOM 760 SG CYS A 58 7.527 -4.233 -2.947 1.00 0.91 S ATOM 0 H CYS A 58 5.571 -3.079 -0.910 1.00 0.26 H new ATOM 0 HA CYS A 58 5.509 -5.891 -0.247 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.326 -6.244 -2.399 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.243 -4.875 -2.552 1.00 0.46 H new ATOM 0 HG CYS A 58 7.036 -3.581 -3.959 1.00 0.91 H new ATOM 765 N LYS A 59 8.058 -6.401 0.038 1.00 0.34 N ATOM 766 CA LYS A 59 9.363 -6.636 0.639 1.00 0.41 C ATOM 767 C LYS A 59 10.472 -6.027 -0.211 1.00 0.41 C ATOM 768 O LYS A 59 11.615 -5.910 0.231 1.00 0.48 O ATOM 769 CB LYS A 59 9.592 -8.133 0.845 1.00 0.55 C ATOM 770 CG LYS A 59 8.628 -8.740 1.851 1.00 0.64 C ATOM 771 CD LYS A 59 8.853 -10.231 2.029 1.00 0.87 C ATOM 772 CE LYS A 59 7.871 -10.811 3.034 1.00 1.30 C ATOM 773 NZ LYS A 59 8.070 -10.244 4.397 1.00 1.96 N ATOM 0 H LYS A 59 7.610 -7.235 -0.341 1.00 0.34 H new ATOM 0 HA LYS A 59 9.385 -6.148 1.613 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.486 -8.648 -0.110 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.615 -8.297 1.184 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.744 -8.239 2.812 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.604 -8.565 1.522 1.00 0.64 H new ATOM 0 HD2 LYS A 59 8.740 -10.737 1.070 1.00 0.87 H new ATOM 0 HD3 LYS A 59 9.874 -10.411 2.366 1.00 0.87 H new ATOM 0 HE2 LYS A 59 6.852 -10.611 2.703 1.00 1.30 H new ATOM 0 HE3 LYS A 59 7.987 -11.894 3.071 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 7.556 -10.823 5.092 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.084 -10.244 4.628 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 7.709 -9.269 4.424 1.00 1.96 H new ATOM 787 N VAL A 60 10.124 -5.616 -1.424 1.00 0.44 N ATOM 788 CA VAL A 60 11.068 -4.947 -2.296 1.00 0.52 C ATOM 789 C VAL A 60 11.210 -3.490 -1.876 1.00 0.48 C ATOM 790 O VAL A 60 12.319 -2.996 -1.703 1.00 0.52 O ATOM 791 CB VAL A 60 10.642 -5.024 -3.778 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.679 -4.360 -4.673 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.411 -6.470 -4.199 1.00 0.78 C ATOM 0 H VAL A 60 9.193 -5.737 -1.822 1.00 0.44 H new ATOM 0 HA VAL A 60 12.026 -5.458 -2.202 1.00 0.52 H new ATOM 0 HB VAL A 60 9.702 -4.484 -3.890 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.358 -4.426 -5.713 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.785 -3.312 -4.392 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.638 -4.866 -4.556 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.112 -6.501 -5.247 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.332 -7.039 -4.068 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.624 -6.907 -3.584 1.00 0.78 H new ATOM 803 N CYS A 61 10.080 -2.814 -1.677 1.00 0.44 N ATOM 804 CA CYS A 61 10.094 -1.426 -1.231 1.00 0.46 C ATOM 805 C CYS A 61 10.502 -1.325 0.235 1.00 0.43 C ATOM 806 O CYS A 61 11.107 -0.335 0.649 1.00 0.49 O ATOM 807 CB CYS A 61 8.738 -0.761 -1.451 1.00 0.49 C ATOM 808 SG CYS A 61 8.265 -0.618 -3.202 1.00 0.64 S ATOM 0 H CYS A 61 9.148 -3.204 -1.817 1.00 0.44 H new ATOM 0 HA CYS A 61 10.834 -0.897 -1.831 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.974 -1.332 -0.924 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.756 0.234 -1.007 1.00 0.49 H new ATOM 0 HG CYS A 61 7.044 -1.036 -3.357 1.00 0.64 H new ATOM 813 N TYR A 62 10.166 -2.335 1.022 1.00 0.38 N ATOM 814 CA TYR A 62 10.583 -2.370 2.414 1.00 0.42 C ATOM 815 C TYR A 62 12.110 -2.403 2.495 1.00 0.48 C ATOM 816 O TYR A 62 12.717 -1.645 3.252 1.00 0.55 O ATOM 817 CB TYR A 62 9.978 -3.580 3.128 1.00 0.46 C ATOM 818 CG TYR A 62 10.040 -3.487 4.634 1.00 0.54 C ATOM 819 CD1 TYR A 62 9.035 -2.859 5.355 1.00 0.60 C ATOM 820 CD2 TYR A 62 11.109 -4.036 5.336 1.00 0.65 C ATOM 821 CE1 TYR A 62 9.089 -2.778 6.732 1.00 0.73 C ATOM 822 CE2 TYR A 62 11.171 -3.961 6.714 1.00 0.77 C ATOM 823 CZ TYR A 62 10.153 -3.301 7.406 1.00 0.80 C ATOM 824 OH TYR A 62 10.209 -3.255 8.781 1.00 0.94 O ATOM 0 H TYR A 62 9.610 -3.136 0.723 1.00 0.38 H new ATOM 0 HA TYR A 62 10.223 -1.471 2.913 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.938 -3.689 2.822 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.501 -4.480 2.806 1.00 0.46 H new ATOM 0 HD1 TYR A 62 8.196 -2.426 4.830 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.903 -4.529 4.795 1.00 0.65 H new ATOM 0 HE1 TYR A 62 8.288 -2.300 7.276 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.996 -4.407 7.249 1.00 0.77 H new ATOM 0 HH TYR A 62 11.039 -3.676 9.089 1.00 0.94 H new ATOM 834 N GLY A 63 12.723 -3.262 1.686 1.00 0.51 N ATOM 835 CA GLY A 63 14.174 -3.319 1.619 1.00 0.62 C ATOM 836 C GLY A 63 14.751 -2.203 0.768 1.00 0.64 C ATOM 837 O GLY A 63 15.962 -2.014 0.703 1.00 0.80 O ATOM 0 H GLY A 63 12.241 -3.921 1.075 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.586 -3.256 2.626 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.480 -4.282 1.209 1.00 0.62 H new ATOM 841 N ARG A 64 13.870 -1.478 0.101 1.00 0.60 N ATOM 842 CA ARG A 64 14.246 -0.315 -0.690 1.00 0.68 C ATOM 843 C ARG A 64 14.399 0.895 0.225 1.00 0.71 C ATOM 844 O ARG A 64 15.324 1.690 0.078 1.00 0.84 O ATOM 845 CB ARG A 64 13.173 -0.078 -1.757 1.00 0.73 C ATOM 846 CG ARG A 64 13.278 1.226 -2.530 1.00 1.17 C ATOM 847 CD ARG A 64 12.119 1.338 -3.510 1.00 1.29 C ATOM 848 NE ARG A 64 11.998 2.669 -4.100 1.00 1.76 N ATOM 849 CZ ARG A 64 10.836 3.302 -4.261 1.00 2.22 C ATOM 850 NH1 ARG A 64 9.699 2.732 -3.867 1.00 2.24 N ATOM 851 NH2 ARG A 64 10.805 4.504 -4.821 1.00 3.11 N ATOM 0 H ARG A 64 12.870 -1.678 0.092 1.00 0.60 H new ATOM 0 HA ARG A 64 15.202 -0.481 -1.187 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.208 -0.903 -2.469 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.196 -0.114 -1.275 1.00 0.73 H new ATOM 0 HG2 ARG A 64 13.266 2.070 -1.841 1.00 1.17 H new ATOM 0 HG3 ARG A 64 14.226 1.266 -3.067 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.251 0.604 -4.305 1.00 1.29 H new ATOM 0 HD3 ARG A 64 11.191 1.088 -2.996 1.00 1.29 H new ATOM 0 HE ARG A 64 12.850 3.140 -4.406 1.00 1.76 H new ATOM 0 HH11 ARG A 64 9.714 1.806 -3.439 1.00 2.24 H new ATOM 0 HH12 ARG A 64 8.813 3.221 -3.993 1.00 2.24 H new ATOM 0 HH21 ARG A 64 11.671 4.945 -5.129 1.00 3.11 H new ATOM 0 HH22 ARG A 64 9.915 4.987 -4.943 1.00 3.11 H new ATOM 865 N ARG A 65 13.477 1.019 1.176 1.00 0.67 N ATOM 866 CA ARG A 65 13.528 2.085 2.169 1.00 0.77 C ATOM 867 C ARG A 65 14.481 1.731 3.305 1.00 0.83 C ATOM 868 O ARG A 65 15.433 2.461 3.580 1.00 0.97 O ATOM 869 CB ARG A 65 12.134 2.359 2.741 1.00 0.84 C ATOM 870 CG ARG A 65 11.200 3.091 1.793 1.00 1.33 C ATOM 871 CD ARG A 65 9.869 3.394 2.461 1.00 1.31 C ATOM 872 NE ARG A 65 10.052 4.009 3.777 1.00 1.86 N ATOM 873 CZ ARG A 65 9.060 4.440 4.557 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.809 4.440 4.115 1.00 1.79 N ATOM 875 NH2 ARG A 65 9.339 4.910 5.762 1.00 2.98 N ATOM 0 H ARG A 65 12.681 0.389 1.279 1.00 0.67 H new ATOM 0 HA ARG A 65 13.894 2.982 1.669 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.677 1.410 3.022 1.00 0.84 H new ATOM 0 HB3 ARG A 65 12.238 2.945 3.654 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.665 4.020 1.465 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.034 2.486 0.902 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.286 4.061 1.825 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.296 2.473 2.566 1.00 1.31 H new ATOM 0 HE ARG A 65 11.006 4.115 4.122 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.601 4.109 3.173 1.00 1.79 H new ATOM 0 HH12 ARG A 65 7.055 4.771 4.717 1.00 1.79 H new ATOM 0 HH21 ARG A 65 10.306 4.940 6.086 1.00 2.98 H new ATOM 0 HH22 ARG A 65 8.588 5.242 6.366 1.00 2.98 H new ATOM 889 N TYR A 66 14.234 0.597 3.946 1.00 0.82 N ATOM 890 CA TYR A 66 14.993 0.202 5.128 1.00 0.96 C ATOM 891 C TYR A 66 16.138 -0.733 4.762 1.00 1.07 C ATOM 892 O TYR A 66 16.595 -1.526 5.589 1.00 1.35 O ATOM 893 CB TYR A 66 14.076 -0.485 6.144 1.00 1.04 C ATOM 894 CG TYR A 66 13.006 0.415 6.719 1.00 1.07 C ATOM 895 CD1 TYR A 66 13.256 1.206 7.834 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.747 0.479 6.139 1.00 1.43 C ATOM 897 CE1 TYR A 66 12.278 2.032 8.354 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.766 1.301 6.653 1.00 1.50 C ATOM 899 CZ TYR A 66 11.044 2.064 7.794 1.00 1.32 C ATOM 900 OH TYR A 66 10.058 2.898 8.274 1.00 1.50 O ATOM 0 H TYR A 66 13.512 -0.068 3.668 1.00 0.82 H new ATOM 0 HA TYR A 66 15.412 1.106 5.570 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.598 -1.340 5.666 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.684 -0.875 6.960 1.00 1.04 H new ATOM 0 HD1 TYR A 66 14.229 1.175 8.301 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.532 -0.125 5.270 1.00 1.43 H new ATOM 0 HE1 TYR A 66 12.497 2.654 9.209 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.796 1.356 6.182 1.00 1.50 H new ATOM 0 HH TYR A 66 9.243 2.780 7.743 1.00 1.50 H new