USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 463 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 Single : A 1 PHE N :NH3+ 129:sc= 0.0456 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.236 K(o=-0.24,f=-3.3!) USER MOD Single : A 4 GLN : amide:sc= -0.255 X(o=-0.25,f=-0.017) USER MOD Single : A 5 HIS : no HD1:sc= -1.58 X(o=-1.6,f=-1.5) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -67:sc= 0.532 USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.0592) USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.37 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 47 THR OG1 : rot 91:sc= 0.0463 USER MOD Single : A 48 SER OG : rot -10:sc= 0.402 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0193 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0192 K(o=-0.019,f=-0.73) USER MOD Single : A 57 ASN : amide:sc= -2.45 K(o=-2.4,f=-1.7!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.845 X(o=-0.84,f=-0.99!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -21.104 -4.522 -6.314 1.00 4.65 N ATOM 2 CA PHE A 1 -19.980 -3.778 -5.669 1.00 4.11 C ATOM 3 C PHE A 1 -20.347 -2.298 -5.532 1.00 3.83 C ATOM 4 O PHE A 1 -21.084 -1.759 -6.337 1.00 3.99 O ATOM 5 CB PHE A 1 -18.785 -3.958 -6.613 1.00 4.01 C ATOM 6 CG PHE A 1 -17.566 -3.273 -6.040 1.00 3.74 C ATOM 7 CD1 PHE A 1 -16.699 -3.980 -5.197 1.00 4.02 C ATOM 8 CD2 PHE A 1 -17.299 -1.936 -6.356 1.00 3.61 C ATOM 9 CE1 PHE A 1 -15.566 -3.348 -4.670 1.00 4.07 C ATOM 10 CE2 PHE A 1 -16.166 -1.304 -5.828 1.00 3.71 C ATOM 11 CZ PHE A 1 -15.299 -2.011 -4.985 1.00 3.89 C ATOM 0 H1 PHE A 1 -20.738 -5.080 -7.112 1.00 4.65 H new ATOM 0 H2 PHE A 1 -21.543 -5.159 -5.619 1.00 4.65 H new ATOM 0 H3 PHE A 1 -21.814 -3.846 -6.661 1.00 4.65 H new ATOM 0 HA PHE A 1 -19.758 -4.146 -4.667 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -18.582 -5.019 -6.757 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -19.019 -3.542 -7.593 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -16.904 -5.012 -4.954 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -17.967 -1.391 -7.007 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -14.898 -3.893 -4.020 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -15.961 -0.272 -6.071 1.00 3.71 H new ATOM 0 HZ PHE A 1 -14.425 -1.524 -4.578 1.00 3.89 H new ATOM 23 N VAL A 2 -19.842 -1.641 -4.518 1.00 3.54 N ATOM 24 CA VAL A 2 -20.157 -0.210 -4.320 1.00 3.29 C ATOM 25 C VAL A 2 -18.873 0.592 -4.104 1.00 2.82 C ATOM 26 O VAL A 2 -17.844 0.053 -3.744 1.00 2.82 O ATOM 27 CB VAL A 2 -21.043 -0.170 -3.067 1.00 3.58 C ATOM 28 CG1 VAL A 2 -22.318 -0.979 -3.311 1.00 4.16 C ATOM 29 CG2 VAL A 2 -20.295 -0.771 -1.867 1.00 3.64 C ATOM 0 H VAL A 2 -19.221 -2.046 -3.818 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.656 0.228 -5.184 1.00 3.29 H new ATOM 0 HB VAL A 2 -21.296 0.868 -2.853 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -22.944 -0.948 -2.420 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -22.864 -0.553 -4.153 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -22.056 -2.013 -3.535 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -20.935 -0.736 -0.985 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -20.032 -1.806 -2.084 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -19.387 -0.197 -1.680 1.00 3.64 H new ATOM 39 N ASN A 3 -18.937 1.876 -4.315 1.00 2.55 N ATOM 40 CA ASN A 3 -17.740 2.739 -4.119 1.00 2.20 C ATOM 41 C ASN A 3 -18.187 4.193 -4.017 1.00 1.96 C ATOM 42 O ASN A 3 -17.994 4.981 -4.924 1.00 2.06 O ATOM 43 CB ASN A 3 -16.875 2.518 -5.360 1.00 2.31 C ATOM 44 CG ASN A 3 -15.479 3.097 -5.119 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.311 3.997 -4.320 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.462 2.612 -5.778 1.00 3.31 N ATOM 0 H ASN A 3 -19.777 2.370 -4.618 1.00 2.55 H new ATOM 0 HA ASN A 3 -17.188 2.501 -3.209 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -16.805 1.453 -5.583 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -17.334 2.995 -6.226 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -13.527 2.988 -5.622 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.602 1.857 -6.449 1.00 3.31 H new ATOM 53 N GLN A 4 -18.795 4.546 -2.917 1.00 1.80 N ATOM 54 CA GLN A 4 -19.279 5.943 -2.738 1.00 1.63 C ATOM 55 C GLN A 4 -18.112 6.837 -2.330 1.00 1.33 C ATOM 56 O GLN A 4 -17.095 6.366 -1.857 1.00 1.28 O ATOM 57 CB GLN A 4 -20.319 5.884 -1.618 1.00 1.77 C ATOM 58 CG GLN A 4 -21.408 4.856 -1.961 1.00 2.12 C ATOM 59 CD GLN A 4 -22.235 5.356 -3.148 1.00 2.39 C ATOM 60 OE1 GLN A 4 -22.441 4.637 -4.105 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.723 6.567 -3.125 1.00 2.99 N ATOM 0 H GLN A 4 -18.978 3.922 -2.131 1.00 1.80 H new ATOM 0 HA GLN A 4 -19.706 6.350 -3.654 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.837 5.615 -0.678 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.768 6.867 -1.476 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -20.952 3.896 -2.202 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -22.054 4.695 -1.098 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.550 7.171 -2.322 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.277 6.909 -3.910 1.00 2.99 H new ATOM 70 N HIS A 5 -18.252 8.118 -2.517 1.00 1.23 N ATOM 71 CA HIS A 5 -17.150 9.055 -2.148 1.00 1.02 C ATOM 72 C HIS A 5 -17.092 9.213 -0.627 1.00 0.99 C ATOM 73 O HIS A 5 -18.072 9.578 -0.003 1.00 1.10 O ATOM 74 CB HIS A 5 -17.522 10.391 -2.801 1.00 1.09 C ATOM 75 CG HIS A 5 -17.651 10.223 -4.293 1.00 1.18 C ATOM 76 ND1 HIS A 5 -16.550 10.130 -5.130 1.00 1.08 N ATOM 77 CD2 HIS A 5 -18.751 10.138 -5.111 1.00 1.56 C ATOM 78 CE1 HIS A 5 -17.008 9.996 -6.389 1.00 1.19 C ATOM 79 NE2 HIS A 5 -18.343 9.995 -6.433 1.00 1.50 N ATOM 0 H HIS A 5 -19.083 8.560 -2.910 1.00 1.23 H new ATOM 0 HA HIS A 5 -16.176 8.696 -2.479 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -18.461 10.758 -2.386 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.761 11.138 -2.576 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -19.778 10.176 -4.778 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -16.373 9.901 -7.258 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -18.936 9.908 -7.259 1.00 1.50 H new ATOM 87 N LEU A 6 -15.956 8.949 -0.025 1.00 0.97 N ATOM 88 CA LEU A 6 -15.853 9.097 1.455 1.00 1.05 C ATOM 89 C LEU A 6 -16.007 10.570 1.830 1.00 1.12 C ATOM 90 O LEU A 6 -15.058 11.330 1.823 1.00 1.57 O ATOM 91 CB LEU A 6 -14.462 8.582 1.834 1.00 1.22 C ATOM 92 CG LEU A 6 -14.410 7.063 1.645 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.985 6.567 1.906 1.00 1.83 C ATOM 94 CD2 LEU A 6 -15.387 6.382 2.620 1.00 1.84 C ATOM 0 H LEU A 6 -15.104 8.640 -0.493 1.00 0.97 H new ATOM 0 HA LEU A 6 -16.630 8.541 1.980 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.704 9.062 1.215 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -14.238 8.838 2.869 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.698 6.815 0.624 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.946 5.486 1.772 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.300 7.045 1.206 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -12.694 6.817 2.926 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -15.346 5.302 2.481 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -15.108 6.627 3.645 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -16.400 6.734 2.425 1.00 1.84 H new ATOM 106 N CYS A 7 -17.208 10.971 2.143 1.00 1.04 N ATOM 107 CA CYS A 7 -17.467 12.394 2.509 1.00 1.19 C ATOM 108 C CYS A 7 -18.637 12.460 3.493 1.00 1.16 C ATOM 109 O CYS A 7 -19.263 11.460 3.789 1.00 1.02 O ATOM 110 CB CYS A 7 -17.840 13.080 1.182 1.00 1.38 C ATOM 111 SG CYS A 7 -16.646 14.385 0.784 1.00 1.25 S ATOM 0 H CYS A 7 -18.030 10.368 2.161 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.611 12.872 2.986 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -17.863 12.343 0.379 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.841 13.505 1.254 1.00 1.38 H new ATOM 116 N GLY A 8 -18.972 13.637 3.960 1.00 1.38 N ATOM 117 CA GLY A 8 -20.146 13.786 4.880 1.00 1.50 C ATOM 118 C GLY A 8 -19.979 12.833 6.075 1.00 1.35 C ATOM 119 O GLY A 8 -18.912 12.745 6.654 1.00 1.29 O ATOM 0 H GLY A 8 -18.482 14.505 3.744 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.221 14.816 5.229 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.070 13.562 4.348 1.00 1.50 H new ATOM 123 N SER A 9 -21.012 12.121 6.445 1.00 1.36 N ATOM 124 CA SER A 9 -20.900 11.173 7.601 1.00 1.26 C ATOM 125 C SER A 9 -20.110 9.917 7.201 1.00 1.03 C ATOM 126 O SER A 9 -19.524 9.251 8.033 1.00 0.94 O ATOM 127 CB SER A 9 -22.340 10.806 7.959 1.00 1.43 C ATOM 128 OG SER A 9 -22.992 11.945 8.504 1.00 2.26 O ATOM 0 H SER A 9 -21.929 12.153 5.999 1.00 1.36 H new ATOM 0 HA SER A 9 -20.370 11.621 8.441 1.00 1.26 H new ATOM 0 HB2 SER A 9 -22.870 10.458 7.072 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.351 9.987 8.678 1.00 1.43 H new ATOM 0 HG SER A 9 -23.916 11.714 8.733 1.00 2.26 H new ATOM 134 N HIS A 10 -20.106 9.588 5.935 1.00 0.97 N ATOM 135 CA HIS A 10 -19.373 8.368 5.463 1.00 0.82 C ATOM 136 C HIS A 10 -17.868 8.493 5.730 1.00 0.71 C ATOM 137 O HIS A 10 -17.215 7.535 6.097 1.00 0.62 O ATOM 138 CB HIS A 10 -19.646 8.296 3.959 1.00 0.92 C ATOM 139 CG HIS A 10 -21.091 7.949 3.733 1.00 1.35 C ATOM 140 ND1 HIS A 10 -21.508 6.661 3.435 1.00 2.09 N ATOM 141 CD2 HIS A 10 -22.231 8.714 3.765 1.00 2.08 C ATOM 142 CE1 HIS A 10 -22.847 6.689 3.300 1.00 2.63 C ATOM 143 NE2 HIS A 10 -23.339 7.916 3.492 1.00 2.61 N ATOM 0 H HIS A 10 -20.581 10.113 5.201 1.00 0.97 H new ATOM 0 HA HIS A 10 -19.705 7.471 5.985 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.412 9.251 3.489 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.003 7.547 3.496 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -22.263 9.774 3.971 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -23.450 5.825 3.065 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -24.316 8.206 3.448 1.00 2.61 H new ATOM 151 N LEU A 11 -17.314 9.661 5.527 1.00 0.85 N ATOM 152 CA LEU A 11 -15.843 9.849 5.746 1.00 0.96 C ATOM 153 C LEU A 11 -15.464 9.535 7.201 1.00 0.88 C ATOM 154 O LEU A 11 -14.467 8.885 7.459 1.00 0.84 O ATOM 155 CB LEU A 11 -15.584 11.329 5.432 1.00 1.26 C ATOM 156 CG LEU A 11 -14.098 11.657 5.619 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.280 10.975 4.519 1.00 2.07 C ATOM 158 CD2 LEU A 11 -13.892 13.180 5.552 1.00 2.00 C ATOM 0 H LEU A 11 -17.815 10.495 5.219 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.249 9.183 5.120 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -15.887 11.550 4.408 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.188 11.958 6.086 1.00 1.26 H new ATOM 0 HG LEU A 11 -13.767 11.293 6.592 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.224 11.209 4.653 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.423 9.896 4.576 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.610 11.334 3.544 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -12.835 13.410 5.685 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.225 13.550 4.582 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.470 13.660 6.341 1.00 2.00 H new ATOM 170 N VAL A 12 -16.244 9.990 8.148 1.00 0.95 N ATOM 171 CA VAL A 12 -15.921 9.717 9.586 1.00 0.99 C ATOM 172 C VAL A 12 -15.989 8.208 9.856 1.00 0.79 C ATOM 173 O VAL A 12 -15.097 7.630 10.456 1.00 0.75 O ATOM 174 CB VAL A 12 -16.990 10.478 10.385 1.00 1.19 C ATOM 175 CG1 VAL A 12 -16.872 10.156 11.879 1.00 1.33 C ATOM 176 CG2 VAL A 12 -16.796 11.981 10.175 1.00 1.43 C ATOM 0 H VAL A 12 -17.090 10.538 7.991 1.00 0.95 H new ATOM 0 HA VAL A 12 -14.917 10.038 9.863 1.00 0.99 H new ATOM 0 HB VAL A 12 -17.977 10.174 10.037 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -17.636 10.703 12.431 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -17.010 9.086 12.033 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -15.886 10.450 12.238 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -17.551 12.528 10.739 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -15.804 12.272 10.521 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -16.894 12.216 9.115 1.00 1.43 H new ATOM 186 N GLU A 13 -17.040 7.570 9.409 1.00 0.74 N ATOM 187 CA GLU A 13 -17.178 6.099 9.628 1.00 0.69 C ATOM 188 C GLU A 13 -16.005 5.370 8.972 1.00 0.52 C ATOM 189 O GLU A 13 -15.460 4.427 9.516 1.00 0.55 O ATOM 190 CB GLU A 13 -18.501 5.704 8.965 1.00 0.81 C ATOM 191 CG GLU A 13 -18.762 4.207 9.176 1.00 1.18 C ATOM 192 CD GLU A 13 -18.882 3.896 10.675 1.00 1.56 C ATOM 193 OE1 GLU A 13 -19.219 4.797 11.427 1.00 2.03 O ATOM 194 OE2 GLU A 13 -18.638 2.758 11.043 1.00 2.23 O ATOM 0 H GLU A 13 -17.810 8.005 8.901 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.174 5.837 10.686 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -19.319 6.288 9.388 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.466 5.930 7.899 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.677 3.914 8.662 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -17.951 3.624 8.740 1.00 1.18 H new ATOM 201 N ALA A 14 -15.611 5.813 7.806 1.00 0.47 N ATOM 202 CA ALA A 14 -14.468 5.168 7.097 1.00 0.50 C ATOM 203 C ALA A 14 -13.201 5.257 7.955 1.00 0.53 C ATOM 204 O ALA A 14 -12.428 4.321 8.029 1.00 0.60 O ATOM 205 CB ALA A 14 -14.295 5.966 5.802 1.00 0.64 C ATOM 0 H ALA A 14 -16.035 6.599 7.313 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.649 4.111 6.899 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.469 5.549 5.225 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.212 5.911 5.215 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.080 7.007 6.042 1.00 0.64 H new ATOM 211 N LEU A 15 -12.988 6.376 8.607 1.00 0.60 N ATOM 212 CA LEU A 15 -11.772 6.525 9.468 1.00 0.75 C ATOM 213 C LEU A 15 -11.773 5.469 10.574 1.00 0.69 C ATOM 214 O LEU A 15 -10.751 4.889 10.890 1.00 0.76 O ATOM 215 CB LEU A 15 -11.864 7.925 10.080 1.00 0.93 C ATOM 216 CG LEU A 15 -11.636 8.984 8.998 1.00 1.08 C ATOM 217 CD1 LEU A 15 -11.846 10.382 9.595 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.206 8.863 8.461 1.00 1.28 C ATOM 0 H LEU A 15 -13.602 7.190 8.580 1.00 0.60 H new ATOM 0 HA LEU A 15 -10.856 6.394 8.893 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -12.842 8.067 10.539 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.122 8.035 10.871 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.344 8.831 8.183 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -11.683 11.135 8.824 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -12.864 10.466 9.975 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.140 10.539 10.410 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.042 9.616 7.690 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -9.497 9.016 9.275 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.060 7.870 8.035 1.00 1.28 H new ATOM 230 N TYR A 16 -12.916 5.213 11.163 1.00 0.65 N ATOM 231 CA TYR A 16 -12.987 4.187 12.252 1.00 0.75 C ATOM 232 C TYR A 16 -12.543 2.824 11.709 1.00 0.75 C ATOM 233 O TYR A 16 -11.713 2.152 12.291 1.00 0.87 O ATOM 234 CB TYR A 16 -14.459 4.143 12.673 1.00 0.86 C ATOM 235 CG TYR A 16 -14.621 3.230 13.867 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.837 1.859 13.680 1.00 1.70 C ATOM 237 CD2 TYR A 16 -14.563 3.758 15.164 1.00 1.83 C ATOM 238 CE1 TYR A 16 -14.995 1.017 14.788 1.00 2.32 C ATOM 239 CE2 TYR A 16 -14.720 2.915 16.272 1.00 2.37 C ATOM 240 CZ TYR A 16 -14.936 1.545 16.084 1.00 2.43 C ATOM 241 OH TYR A 16 -15.092 0.714 17.175 1.00 3.19 O ATOM 0 H TYR A 16 -13.801 5.668 10.938 1.00 0.65 H new ATOM 0 HA TYR A 16 -12.337 4.430 13.092 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -14.806 5.146 12.920 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -15.073 3.788 11.846 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.882 1.451 12.681 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -14.397 4.815 15.309 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -15.162 -0.040 14.643 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -14.674 3.322 17.271 1.00 2.37 H new ATOM 0 HH TYR A 16 -15.023 1.240 17.999 1.00 3.19 H new ATOM 251 N LEU A 17 -13.098 2.421 10.595 1.00 0.72 N ATOM 252 CA LEU A 17 -12.726 1.108 9.993 1.00 0.88 C ATOM 253 C LEU A 17 -11.296 1.149 9.435 1.00 0.93 C ATOM 254 O LEU A 17 -10.569 0.176 9.502 1.00 1.11 O ATOM 255 CB LEU A 17 -13.731 0.883 8.868 1.00 0.92 C ATOM 256 CG LEU A 17 -15.115 0.610 9.460 1.00 1.02 C ATOM 257 CD1 LEU A 17 -16.162 0.631 8.345 1.00 1.29 C ATOM 258 CD2 LEU A 17 -15.122 -0.762 10.138 1.00 1.38 C ATOM 0 H LEU A 17 -13.798 2.950 10.074 1.00 0.72 H new ATOM 0 HA LEU A 17 -12.750 0.305 10.730 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -13.768 1.759 8.220 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -13.417 0.042 8.250 1.00 0.92 H new ATOM 0 HG LEU A 17 -15.351 1.380 10.195 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -17.148 0.436 8.768 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.161 1.609 7.863 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -15.925 -0.137 7.609 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -16.109 -0.955 10.559 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -14.884 -1.532 9.404 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -14.378 -0.778 10.935 1.00 1.38 H new ATOM 270 N VAL A 18 -10.897 2.265 8.872 1.00 0.85 N ATOM 271 CA VAL A 18 -9.520 2.371 8.290 1.00 1.03 C ATOM 272 C VAL A 18 -8.455 2.362 9.396 1.00 1.05 C ATOM 273 O VAL A 18 -7.499 1.612 9.333 1.00 1.22 O ATOM 274 CB VAL A 18 -9.526 3.698 7.515 1.00 1.07 C ATOM 275 CG1 VAL A 18 -8.101 4.092 7.083 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.410 3.548 6.269 1.00 1.09 C ATOM 0 H VAL A 18 -11.466 3.108 8.790 1.00 0.85 H new ATOM 0 HA VAL A 18 -9.275 1.529 7.643 1.00 1.03 H new ATOM 0 HB VAL A 18 -9.917 4.480 8.166 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -8.134 5.035 6.537 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -7.472 4.206 7.966 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -7.687 3.315 6.441 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.419 4.486 5.714 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -10.013 2.755 5.635 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.426 3.296 6.572 1.00 1.09 H new ATOM 286 N CYS A 19 -8.613 3.184 10.399 1.00 0.93 N ATOM 287 CA CYS A 19 -7.605 3.214 11.502 1.00 0.99 C ATOM 288 C CYS A 19 -7.699 1.923 12.320 1.00 1.04 C ATOM 289 O CYS A 19 -6.699 1.346 12.702 1.00 1.27 O ATOM 290 CB CYS A 19 -7.950 4.439 12.339 1.00 0.93 C ATOM 291 SG CYS A 19 -7.511 5.938 11.417 1.00 1.05 S ATOM 0 H CYS A 19 -9.392 3.834 10.503 1.00 0.93 H new ATOM 0 HA CYS A 19 -6.581 3.277 11.134 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -9.014 4.443 12.577 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -7.411 4.410 13.286 1.00 0.93 H new ATOM 296 N GLY A 20 -8.897 1.453 12.563 1.00 1.09 N ATOM 297 CA GLY A 20 -9.073 0.185 13.322 1.00 1.26 C ATOM 298 C GLY A 20 -9.343 0.461 14.803 1.00 1.30 C ATOM 299 O GLY A 20 -10.248 -0.110 15.385 1.00 1.50 O ATOM 0 H GLY A 20 -9.764 1.899 12.264 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -9.901 -0.384 12.898 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -8.179 -0.430 13.221 1.00 1.26 H new ATOM 303 N GLU A 21 -8.565 1.313 15.423 1.00 1.60 N ATOM 304 CA GLU A 21 -8.779 1.599 16.869 1.00 1.74 C ATOM 305 C GLU A 21 -8.836 3.105 17.130 1.00 1.67 C ATOM 306 O GLU A 21 -8.200 3.884 16.454 1.00 1.99 O ATOM 307 CB GLU A 21 -7.575 0.977 17.580 1.00 2.08 C ATOM 308 CG GLU A 21 -7.540 -0.532 17.313 1.00 2.54 C ATOM 309 CD GLU A 21 -6.766 -0.820 16.020 1.00 3.22 C ATOM 310 OE1 GLU A 21 -5.944 0.000 15.642 1.00 3.49 O ATOM 311 OE2 GLU A 21 -7.012 -1.858 15.428 1.00 3.90 O ATOM 0 H GLU A 21 -7.794 1.820 14.989 1.00 1.60 H new ATOM 0 HA GLU A 21 -9.725 1.190 17.224 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.653 1.440 17.227 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -7.636 1.165 18.652 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -7.069 -1.047 18.150 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -8.556 -0.919 17.232 1.00 2.54 H new ATOM 318 N ARG A 22 -9.590 3.509 18.119 1.00 1.74 N ATOM 319 CA ARG A 22 -9.703 4.960 18.458 1.00 1.98 C ATOM 320 C ARG A 22 -8.419 5.476 19.136 1.00 2.07 C ATOM 321 O ARG A 22 -8.288 6.655 19.405 1.00 2.34 O ATOM 322 CB ARG A 22 -10.898 5.047 19.416 1.00 2.24 C ATOM 323 CG ARG A 22 -11.124 6.499 19.845 1.00 2.68 C ATOM 324 CD ARG A 22 -12.396 6.591 20.691 1.00 3.12 C ATOM 325 NE ARG A 22 -13.509 6.543 19.704 1.00 3.76 N ATOM 326 CZ ARG A 22 -13.807 7.606 19.008 1.00 4.38 C ATOM 327 NH1 ARG A 22 -14.671 8.468 19.469 1.00 5.04 N ATOM 328 NH2 ARG A 22 -13.237 7.807 17.851 1.00 4.68 N ATOM 0 H ARG A 22 -10.139 2.888 18.714 1.00 1.74 H new ATOM 0 HA ARG A 22 -9.841 5.575 17.569 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -11.793 4.660 18.929 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -10.717 4.425 20.292 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -10.268 6.858 20.417 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -11.212 7.139 18.967 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -12.460 5.766 21.401 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -12.420 7.514 21.271 1.00 3.12 H new ATOM 0 HE ARG A 22 -14.038 5.681 19.572 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -15.114 8.311 20.374 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -14.903 9.298 18.924 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -12.560 7.134 17.492 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -13.469 8.637 17.306 1.00 4.68 H new ATOM 342 N GLY A 23 -7.483 4.604 19.433 1.00 2.11 N ATOM 343 CA GLY A 23 -6.220 5.029 20.114 1.00 2.42 C ATOM 344 C GLY A 23 -5.573 6.245 19.427 1.00 2.30 C ATOM 345 O GLY A 23 -4.821 6.970 20.052 1.00 2.34 O ATOM 0 H GLY A 23 -7.543 3.606 19.230 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -6.434 5.272 21.155 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -5.514 4.198 20.120 1.00 2.42 H new ATOM 349 N PHE A 24 -5.838 6.476 18.159 1.00 2.29 N ATOM 350 CA PHE A 24 -5.200 7.650 17.479 1.00 2.27 C ATOM 351 C PHE A 24 -5.845 8.961 17.948 1.00 2.05 C ATOM 352 O PHE A 24 -7.037 9.037 18.178 1.00 2.01 O ATOM 353 CB PHE A 24 -5.386 7.436 15.967 1.00 2.47 C ATOM 354 CG PHE A 24 -6.852 7.388 15.594 1.00 2.21 C ATOM 355 CD1 PHE A 24 -7.611 8.561 15.583 1.00 2.54 C ATOM 356 CD2 PHE A 24 -7.441 6.174 15.234 1.00 2.15 C ATOM 357 CE1 PHE A 24 -8.962 8.521 15.218 1.00 2.65 C ATOM 358 CE2 PHE A 24 -8.793 6.130 14.871 1.00 2.24 C ATOM 359 CZ PHE A 24 -9.554 7.305 14.863 1.00 2.41 C ATOM 0 H PHE A 24 -6.457 5.913 17.576 1.00 2.29 H new ATOM 0 HA PHE A 24 -4.141 7.724 17.724 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -4.896 8.242 15.421 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -4.902 6.507 15.667 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -7.154 9.501 15.857 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -6.853 5.268 15.236 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -9.547 9.429 15.211 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -9.248 5.190 14.597 1.00 2.24 H new ATOM 0 HZ PHE A 24 -10.597 7.272 14.583 1.00 2.41 H new ATOM 369 N PHE A 25 -5.048 9.988 18.117 1.00 2.09 N ATOM 370 CA PHE A 25 -5.581 11.299 18.588 1.00 2.06 C ATOM 371 C PHE A 25 -6.249 12.068 17.441 1.00 1.84 C ATOM 372 O PHE A 25 -7.194 12.806 17.642 1.00 1.94 O ATOM 373 CB PHE A 25 -4.358 12.065 19.097 1.00 2.36 C ATOM 374 CG PHE A 25 -3.804 11.381 20.325 1.00 2.71 C ATOM 375 CD1 PHE A 25 -4.525 11.401 21.525 1.00 3.27 C ATOM 376 CD2 PHE A 25 -2.567 10.728 20.263 1.00 3.31 C ATOM 377 CE1 PHE A 25 -4.009 10.768 22.662 1.00 4.14 C ATOM 378 CE2 PHE A 25 -2.051 10.095 21.400 1.00 4.18 C ATOM 379 CZ PHE A 25 -2.772 10.115 22.600 1.00 4.50 C ATOM 0 H PHE A 25 -4.042 9.971 17.946 1.00 2.09 H new ATOM 0 HA PHE A 25 -6.341 11.169 19.358 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -3.596 12.111 18.319 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.633 13.093 19.334 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -5.479 11.905 21.573 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -2.011 10.713 19.337 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -4.565 10.783 23.588 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -1.097 9.591 21.352 1.00 4.18 H new ATOM 0 HZ PHE A 25 -2.374 9.627 23.477 1.00 4.50 H new ATOM 389 N TYR A 26 -5.738 11.921 16.242 1.00 1.73 N ATOM 390 CA TYR A 26 -6.301 12.661 15.065 1.00 1.67 C ATOM 391 C TYR A 26 -6.280 14.169 15.326 1.00 1.87 C ATOM 392 O TYR A 26 -7.311 14.801 15.476 1.00 2.01 O ATOM 393 CB TYR A 26 -7.741 12.177 14.871 1.00 1.64 C ATOM 394 CG TYR A 26 -8.079 12.213 13.399 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.949 13.410 12.684 1.00 2.15 C ATOM 396 CD2 TYR A 26 -8.517 11.054 12.750 1.00 1.89 C ATOM 397 CE1 TYR A 26 -8.258 13.448 11.320 1.00 2.38 C ATOM 398 CE2 TYR A 26 -8.827 11.091 11.384 1.00 2.02 C ATOM 399 CZ TYR A 26 -8.697 12.288 10.669 1.00 2.05 C ATOM 400 OH TYR A 26 -9.002 12.324 9.323 1.00 2.39 O ATOM 0 H TYR A 26 -4.947 11.314 16.025 1.00 1.73 H new ATOM 0 HA TYR A 26 -5.706 12.471 14.171 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -7.853 11.164 15.258 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -8.429 12.810 15.431 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -7.610 14.304 13.186 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -8.616 10.131 13.302 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -8.158 14.372 10.769 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -9.166 10.197 10.883 1.00 2.02 H new ATOM 0 HH TYR A 26 -9.290 11.435 9.029 1.00 2.39 H new ATOM 410 N THR A 27 -5.111 14.746 15.375 1.00 2.11 N ATOM 411 CA THR A 27 -5.002 16.210 15.617 1.00 2.44 C ATOM 412 C THR A 27 -3.773 16.773 14.886 1.00 2.63 C ATOM 413 O THR A 27 -2.820 17.192 15.515 1.00 2.92 O ATOM 414 CB THR A 27 -4.860 16.381 17.138 1.00 2.86 C ATOM 415 OG1 THR A 27 -4.602 17.749 17.429 1.00 3.33 O ATOM 416 CG2 THR A 27 -3.705 15.521 17.671 1.00 3.59 C ATOM 0 H THR A 27 -4.221 14.262 15.257 1.00 2.11 H new ATOM 0 HA THR A 27 -5.873 16.749 15.243 1.00 2.44 H new ATOM 0 HB THR A 27 -5.784 16.062 17.619 1.00 2.86 H new ATOM 0 HG1 THR A 27 -3.721 17.998 17.078 1.00 3.33 H new ATOM 0 HG21 THR A 27 -3.619 15.655 18.749 1.00 3.59 H new ATOM 0 HG22 THR A 27 -3.901 14.472 17.450 1.00 3.59 H new ATOM 0 HG23 THR A 27 -2.774 15.825 17.193 1.00 3.59 H new ATOM 424 N PRO A 28 -3.834 16.777 13.570 1.00 2.83 N ATOM 425 CA PRO A 28 -2.706 17.311 12.770 1.00 3.27 C ATOM 426 C PRO A 28 -2.594 18.824 12.970 1.00 3.39 C ATOM 427 O PRO A 28 -3.531 19.471 13.399 1.00 3.34 O ATOM 428 CB PRO A 28 -3.083 16.961 11.330 1.00 3.69 C ATOM 429 CG PRO A 28 -4.570 16.825 11.347 1.00 3.60 C ATOM 430 CD PRO A 28 -4.933 16.301 12.710 1.00 3.06 C ATOM 0 HA PRO A 28 -1.738 16.897 13.051 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -2.765 17.740 10.637 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -2.605 16.035 11.010 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -5.050 17.786 11.160 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -4.907 16.143 10.566 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -5.897 16.685 13.043 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -5.004 15.213 12.715 1.00 3.06 H new ATOM 438 N LYS A 29 -1.451 19.384 12.678 1.00 3.87 N ATOM 439 CA LYS A 29 -1.258 20.852 12.866 1.00 4.17 C ATOM 440 C LYS A 29 -2.144 21.649 11.906 1.00 3.92 C ATOM 441 O LYS A 29 -2.670 22.686 12.260 1.00 4.24 O ATOM 442 CB LYS A 29 0.218 21.113 12.567 1.00 4.89 C ATOM 443 CG LYS A 29 0.570 22.546 12.972 1.00 5.31 C ATOM 444 CD LYS A 29 2.018 22.845 12.585 1.00 6.11 C ATOM 445 CE LYS A 29 2.969 22.119 13.544 1.00 6.67 C ATOM 446 NZ LYS A 29 3.071 22.995 14.751 1.00 7.38 N ATOM 0 H LYS A 29 -0.638 18.886 12.315 1.00 3.87 H new ATOM 0 HA LYS A 29 -1.532 21.162 13.874 1.00 4.17 H new ATOM 0 HB2 LYS A 29 0.842 20.405 13.112 1.00 4.89 H new ATOM 0 HB3 LYS A 29 0.418 20.963 11.506 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -0.102 23.249 12.480 1.00 5.31 H new ATOM 0 HG3 LYS A 29 0.436 22.675 14.046 1.00 5.31 H new ATOM 0 HD2 LYS A 29 2.204 22.524 11.560 1.00 6.11 H new ATOM 0 HD3 LYS A 29 2.200 23.919 12.621 1.00 6.11 H new ATOM 0 HE2 LYS A 29 2.584 21.134 13.806 1.00 6.67 H new ATOM 0 HE3 LYS A 29 3.947 21.967 13.086 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 4.015 23.430 14.785 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 2.348 23.741 14.701 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 2.921 22.425 15.608 1.00 7.38 H new ATOM 460 N THR A 30 -2.302 21.183 10.686 1.00 3.73 N ATOM 461 CA THR A 30 -3.141 21.925 9.684 1.00 3.92 C ATOM 462 C THR A 30 -2.718 23.399 9.623 1.00 4.29 C ATOM 463 O THR A 30 -3.535 24.291 9.710 1.00 4.57 O ATOM 464 CB THR A 30 -4.578 21.799 10.201 1.00 3.99 C ATOM 465 OG1 THR A 30 -4.853 20.439 10.505 1.00 4.20 O ATOM 466 CG2 THR A 30 -5.561 22.294 9.137 1.00 4.44 C ATOM 0 H THR A 30 -1.885 20.319 10.340 1.00 3.73 H new ATOM 0 HA THR A 30 -3.032 21.523 8.677 1.00 3.92 H new ATOM 0 HB THR A 30 -4.690 22.405 11.100 1.00 3.99 H new ATOM 0 HG1 THR A 30 -5.083 20.356 11.454 1.00 4.20 H new ATOM 0 HG21 THR A 30 -6.580 22.201 9.512 1.00 4.44 H new ATOM 0 HG22 THR A 30 -5.353 23.339 8.907 1.00 4.44 H new ATOM 0 HG23 THR A 30 -5.451 21.695 8.233 1.00 4.44 H new ATOM 474 N ARG A 31 -1.434 23.644 9.482 1.00 4.63 N ATOM 475 CA ARG A 31 -0.898 25.048 9.422 1.00 5.24 C ATOM 476 C ARG A 31 -1.512 25.929 10.536 1.00 5.26 C ATOM 477 O ARG A 31 -0.984 25.997 11.631 1.00 5.68 O ATOM 478 CB ARG A 31 -1.288 25.546 8.026 1.00 5.68 C ATOM 479 CG ARG A 31 -0.482 24.789 6.969 1.00 6.06 C ATOM 480 CD ARG A 31 -0.873 25.287 5.576 1.00 6.74 C ATOM 481 NE ARG A 31 -0.390 24.232 4.642 1.00 7.24 N ATOM 482 CZ ARG A 31 0.716 24.406 3.972 1.00 8.20 C ATOM 483 NH1 ARG A 31 1.863 24.116 4.520 1.00 8.82 N ATOM 484 NH2 ARG A 31 0.673 24.865 2.751 1.00 8.74 N ATOM 0 H ARG A 31 -0.722 22.918 9.405 1.00 4.63 H new ATOM 0 HA ARG A 31 0.179 25.090 9.583 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -2.355 25.397 7.860 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -1.099 26.616 7.945 1.00 5.68 H new ATOM 0 HG2 ARG A 31 0.585 24.938 7.134 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -0.670 23.718 7.050 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -1.951 25.424 5.494 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -0.412 26.250 5.357 1.00 6.74 H new ATOM 0 HE ARG A 31 -0.925 23.371 4.526 1.00 7.24 H new ATOM 0 HH11 ARG A 31 1.896 23.753 5.473 1.00 8.82 H new ATOM 0 HH12 ARG A 31 2.727 24.252 3.996 1.00 8.82 H new ATOM 0 HH21 ARG A 31 -0.225 25.087 2.321 1.00 8.74 H new ATOM 0 HH22 ARG A 31 1.537 25.001 2.227 1.00 8.74 H new ATOM 498 N ARG A 32 -2.621 26.584 10.278 1.00 5.15 N ATOM 499 CA ARG A 32 -3.262 27.431 11.322 1.00 5.44 C ATOM 500 C ARG A 32 -4.122 26.557 12.252 1.00 5.23 C ATOM 501 O ARG A 32 -4.586 25.502 11.862 1.00 5.46 O ATOM 502 CB ARG A 32 -4.111 28.447 10.541 1.00 5.71 C ATOM 503 CG ARG A 32 -5.283 27.742 9.854 1.00 6.10 C ATOM 504 CD ARG A 32 -6.014 28.724 8.937 1.00 6.55 C ATOM 505 NE ARG A 32 -7.248 28.006 8.514 1.00 6.95 N ATOM 506 CZ ARG A 32 -7.574 27.950 7.250 1.00 7.33 C ATOM 507 NH1 ARG A 32 -7.426 29.000 6.488 1.00 7.82 N ATOM 508 NH2 ARG A 32 -8.049 26.843 6.748 1.00 7.51 N ATOM 0 H ARG A 32 -3.108 26.564 9.382 1.00 5.15 H new ATOM 0 HA ARG A 32 -2.540 27.936 11.964 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -4.486 29.215 11.218 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -3.494 28.951 9.797 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -4.920 26.892 9.276 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -5.971 27.348 10.602 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -6.255 29.649 9.461 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -5.400 28.994 8.078 1.00 6.55 H new ATOM 0 HE ARG A 32 -7.840 27.557 9.213 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -7.055 29.866 6.879 1.00 7.82 H new ATOM 0 HH12 ARG A 32 -7.681 28.954 5.501 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -8.166 26.022 7.342 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -8.304 26.799 5.761 1.00 7.51 H new ATOM 522 N TYR A 33 -4.332 26.984 13.473 1.00 5.08 N ATOM 523 CA TYR A 33 -5.157 26.174 14.422 1.00 5.04 C ATOM 524 C TYR A 33 -6.671 26.323 14.142 1.00 5.16 C ATOM 525 O TYR A 33 -7.383 25.338 14.179 1.00 5.30 O ATOM 526 CB TYR A 33 -4.811 26.696 15.821 1.00 5.17 C ATOM 527 CG TYR A 33 -3.349 26.453 16.117 1.00 5.45 C ATOM 528 CD1 TYR A 33 -2.918 25.192 16.546 1.00 5.78 C ATOM 529 CD2 TYR A 33 -2.425 27.496 15.972 1.00 5.86 C ATOM 530 CE1 TYR A 33 -1.564 24.973 16.827 1.00 6.42 C ATOM 531 CE2 TYR A 33 -1.072 27.277 16.255 1.00 6.49 C ATOM 532 CZ TYR A 33 -0.641 26.016 16.683 1.00 6.74 C ATOM 533 OH TYR A 33 0.693 25.801 16.963 1.00 7.61 O ATOM 0 H TYR A 33 -3.968 27.858 13.853 1.00 5.08 H new ATOM 0 HA TYR A 33 -4.938 25.111 14.316 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -5.031 27.762 15.885 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -5.429 26.197 16.567 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -3.630 24.388 16.660 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -2.757 28.469 15.642 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -1.231 23.999 17.155 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -0.360 28.081 16.143 1.00 6.49 H new ATOM 0 HH TYR A 33 1.197 26.628 16.810 1.00 7.61 H new ATOM 543 N PRO A 34 -7.138 27.535 13.879 1.00 5.49 N ATOM 544 CA PRO A 34 -8.587 27.732 13.615 1.00 5.92 C ATOM 545 C PRO A 34 -8.923 27.372 12.162 1.00 5.57 C ATOM 546 O PRO A 34 -8.055 27.340 11.313 1.00 5.81 O ATOM 547 CB PRO A 34 -8.795 29.222 13.856 1.00 6.70 C ATOM 548 CG PRO A 34 -7.462 29.859 13.613 1.00 6.61 C ATOM 549 CD PRO A 34 -6.398 28.805 13.801 1.00 5.90 C ATOM 0 HA PRO A 34 -9.222 27.106 14.242 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -9.551 29.626 13.183 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -9.140 29.410 14.873 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -7.415 30.272 12.605 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -7.304 30.687 14.304 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -5.693 28.802 12.970 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -5.821 28.983 14.708 1.00 5.90 H new ATOM 557 N GLY A 35 -10.175 27.105 11.869 1.00 5.33 N ATOM 558 CA GLY A 35 -10.559 26.755 10.478 1.00 5.19 C ATOM 559 C GLY A 35 -10.995 25.294 10.425 1.00 4.76 C ATOM 560 O GLY A 35 -10.331 24.416 10.942 1.00 4.88 O ATOM 0 H GLY A 35 -10.943 27.116 12.540 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -11.370 27.400 10.139 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -9.718 26.920 9.804 1.00 5.19 H new ATOM 564 N ASP A 36 -12.110 25.037 9.803 1.00 4.69 N ATOM 565 CA ASP A 36 -12.617 23.634 9.703 1.00 4.67 C ATOM 566 C ASP A 36 -13.505 23.463 8.461 1.00 4.10 C ATOM 567 O ASP A 36 -13.703 24.387 7.699 1.00 4.44 O ATOM 568 CB ASP A 36 -13.418 23.397 10.993 1.00 5.56 C ATOM 569 CG ASP A 36 -14.622 24.348 11.067 1.00 6.13 C ATOM 570 OD1 ASP A 36 -14.607 25.360 10.384 1.00 6.33 O ATOM 571 OD2 ASP A 36 -15.541 24.045 11.811 1.00 6.62 O ATOM 0 H ASP A 36 -12.698 25.740 9.356 1.00 4.69 H new ATOM 0 HA ASP A 36 -11.805 22.915 9.598 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -13.762 22.363 11.029 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -12.775 23.549 11.860 1.00 5.56 H new ATOM 576 N VAL A 37 -14.017 22.268 8.258 1.00 3.72 N ATOM 577 CA VAL A 37 -14.890 21.954 7.070 1.00 3.62 C ATOM 578 C VAL A 37 -14.384 22.611 5.766 1.00 2.97 C ATOM 579 O VAL A 37 -15.153 22.895 4.868 1.00 3.19 O ATOM 580 CB VAL A 37 -16.300 22.450 7.456 1.00 4.22 C ATOM 581 CG1 VAL A 37 -16.373 23.985 7.465 1.00 4.61 C ATOM 582 CG2 VAL A 37 -17.326 21.896 6.457 1.00 4.89 C ATOM 0 H VAL A 37 -13.863 21.476 8.882 1.00 3.72 H new ATOM 0 HA VAL A 37 -14.882 20.886 6.853 1.00 3.62 H new ATOM 0 HB VAL A 37 -16.522 22.094 8.462 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -17.379 24.300 7.741 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -15.659 24.379 8.188 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -16.133 24.367 6.473 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -18.323 22.245 6.728 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -17.080 22.243 5.453 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -17.305 20.806 6.480 1.00 4.89 H new ATOM 592 N LYS A 38 -13.096 22.836 5.657 1.00 2.51 N ATOM 593 CA LYS A 38 -12.533 23.451 4.414 1.00 2.08 C ATOM 594 C LYS A 38 -11.024 23.179 4.348 1.00 1.89 C ATOM 595 O LYS A 38 -10.263 23.966 3.818 1.00 2.21 O ATOM 596 CB LYS A 38 -12.808 24.952 4.552 1.00 2.37 C ATOM 597 CG LYS A 38 -12.556 25.657 3.213 1.00 2.95 C ATOM 598 CD LYS A 38 -12.664 27.170 3.404 1.00 3.66 C ATOM 599 CE LYS A 38 -11.958 27.881 2.247 1.00 4.47 C ATOM 600 NZ LYS A 38 -11.869 29.307 2.668 1.00 5.23 N ATOM 0 H LYS A 38 -12.409 22.619 6.379 1.00 2.51 H new ATOM 0 HA LYS A 38 -12.976 23.045 3.505 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -13.838 25.114 4.869 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.166 25.378 5.323 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -11.568 25.397 2.834 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -13.280 25.321 2.471 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -13.712 27.469 3.444 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -12.213 27.461 4.353 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -10.969 27.459 2.069 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -12.520 27.778 1.319 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -11.396 29.860 1.925 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -12.826 29.684 2.823 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -11.323 29.375 3.551 1.00 5.23 H new ATOM 614 N ARG A 39 -10.582 22.079 4.905 1.00 1.82 N ATOM 615 CA ARG A 39 -9.121 21.768 4.896 1.00 2.18 C ATOM 616 C ARG A 39 -8.649 21.363 3.500 1.00 2.05 C ATOM 617 O ARG A 39 -7.582 21.749 3.060 1.00 2.60 O ATOM 618 CB ARG A 39 -8.947 20.608 5.874 1.00 2.64 C ATOM 619 CG ARG A 39 -7.455 20.329 6.064 1.00 3.18 C ATOM 620 CD ARG A 39 -7.276 19.167 7.043 1.00 3.80 C ATOM 621 NE ARG A 39 -7.726 19.701 8.360 1.00 4.27 N ATOM 622 CZ ARG A 39 -7.994 18.882 9.338 1.00 4.66 C ATOM 623 NH1 ARG A 39 -8.808 17.880 9.145 1.00 5.15 N ATOM 624 NH2 ARG A 39 -7.450 19.066 10.510 1.00 4.95 N ATOM 0 H ARG A 39 -11.170 21.384 5.365 1.00 1.82 H new ATOM 0 HA ARG A 39 -8.529 22.638 5.181 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -9.408 20.851 6.831 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.450 19.718 5.495 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -6.994 20.086 5.106 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -6.953 21.219 6.443 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -7.870 18.303 6.743 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -6.237 18.841 7.083 1.00 3.80 H new ATOM 0 HE ARG A 39 -7.824 20.707 8.496 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -9.234 17.738 8.229 1.00 5.15 H new ATOM 0 HH12 ARG A 39 -9.018 17.239 9.910 1.00 5.15 H new ATOM 0 HH21 ARG A 39 -6.816 19.850 10.660 1.00 4.95 H new ATOM 0 HH22 ARG A 39 -7.659 18.425 11.276 1.00 4.95 H new ATOM 638 N GLY A 40 -9.434 20.583 2.808 1.00 1.61 N ATOM 639 CA GLY A 40 -9.039 20.135 1.442 1.00 1.60 C ATOM 640 C GLY A 40 -9.348 18.644 1.284 1.00 1.44 C ATOM 641 O GLY A 40 -9.769 18.202 0.232 1.00 1.40 O ATOM 0 H GLY A 40 -10.337 20.235 3.132 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.578 20.711 0.689 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.976 20.316 1.282 1.00 1.60 H new ATOM 645 N ILE A 41 -9.150 17.866 2.324 1.00 1.46 N ATOM 646 CA ILE A 41 -9.445 16.401 2.229 1.00 1.41 C ATOM 647 C ILE A 41 -10.935 16.195 1.932 1.00 1.15 C ATOM 648 O ILE A 41 -11.308 15.390 1.100 1.00 1.07 O ATOM 649 CB ILE A 41 -9.086 15.806 3.601 1.00 1.67 C ATOM 650 CG1 ILE A 41 -7.598 16.027 3.900 1.00 2.11 C ATOM 651 CG2 ILE A 41 -9.373 14.300 3.599 1.00 1.90 C ATOM 652 CD1 ILE A 41 -7.290 15.570 5.332 1.00 2.49 C ATOM 0 H ILE A 41 -8.799 18.181 3.228 1.00 1.46 H new ATOM 0 HA ILE A 41 -8.878 15.922 1.431 1.00 1.41 H new ATOM 0 HB ILE A 41 -9.687 16.300 4.365 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -6.987 15.470 3.190 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -7.345 17.080 3.781 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -9.118 13.880 4.572 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -10.431 14.131 3.397 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -8.774 13.817 2.827 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -6.233 15.727 5.545 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -7.891 16.147 6.035 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -7.527 14.511 5.435 1.00 2.49 H new ATOM 664 N VAL A 42 -11.780 16.913 2.624 1.00 1.09 N ATOM 665 CA VAL A 42 -13.253 16.764 2.410 1.00 0.95 C ATOM 666 C VAL A 42 -13.656 17.209 0.998 1.00 0.76 C ATOM 667 O VAL A 42 -14.494 16.595 0.365 1.00 0.70 O ATOM 668 CB VAL A 42 -13.914 17.662 3.468 1.00 1.06 C ATOM 669 CG1 VAL A 42 -13.500 17.197 4.866 1.00 1.33 C ATOM 670 CG2 VAL A 42 -13.486 19.124 3.273 1.00 1.72 C ATOM 0 H VAL A 42 -11.514 17.599 3.331 1.00 1.09 H new ATOM 0 HA VAL A 42 -13.565 15.724 2.505 1.00 0.95 H new ATOM 0 HB VAL A 42 -14.996 17.591 3.359 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -13.969 17.835 5.615 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -13.819 16.166 5.016 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -12.416 17.259 4.964 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -13.963 19.747 4.030 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -12.403 19.202 3.368 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -13.788 19.462 2.282 1.00 1.72 H new ATOM 680 N GLU A 43 -13.078 18.276 0.510 1.00 0.80 N ATOM 681 CA GLU A 43 -13.441 18.771 -0.855 1.00 0.81 C ATOM 682 C GLU A 43 -12.945 17.815 -1.949 1.00 0.77 C ATOM 683 O GLU A 43 -13.620 17.586 -2.935 1.00 0.77 O ATOM 684 CB GLU A 43 -12.746 20.127 -0.988 1.00 1.09 C ATOM 685 CG GLU A 43 -13.423 21.145 -0.065 1.00 1.81 C ATOM 686 CD GLU A 43 -12.678 22.486 -0.118 1.00 2.31 C ATOM 687 OE1 GLU A 43 -11.914 22.692 -1.049 1.00 2.70 O ATOM 688 OE2 GLU A 43 -12.880 23.284 0.782 1.00 2.92 O ATOM 0 H GLU A 43 -12.370 18.827 0.996 1.00 0.80 H new ATOM 0 HA GLU A 43 -14.522 18.842 -0.974 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.691 20.033 -0.730 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -12.792 20.471 -2.021 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -14.461 21.285 -0.366 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -13.436 20.768 0.958 1.00 1.81 H new ATOM 695 N GLN A 44 -11.762 17.280 -1.792 1.00 0.82 N ATOM 696 CA GLN A 44 -11.197 16.360 -2.835 1.00 0.88 C ATOM 697 C GLN A 44 -11.969 15.037 -2.917 1.00 0.72 C ATOM 698 O GLN A 44 -12.182 14.510 -3.994 1.00 0.77 O ATOM 699 CB GLN A 44 -9.755 16.101 -2.398 1.00 1.02 C ATOM 700 CG GLN A 44 -8.929 17.375 -2.581 1.00 1.35 C ATOM 701 CD GLN A 44 -7.513 17.142 -2.053 1.00 1.58 C ATOM 702 OE1 GLN A 44 -7.328 16.485 -1.048 1.00 1.78 O ATOM 703 NE2 GLN A 44 -6.498 17.655 -2.692 1.00 2.25 N ATOM 0 H GLN A 44 -11.158 17.439 -0.985 1.00 0.82 H new ATOM 0 HA GLN A 44 -11.265 16.808 -3.826 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -9.731 15.786 -1.355 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -9.326 15.289 -2.986 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.895 17.651 -3.635 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -9.396 18.204 -2.049 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -6.653 18.207 -3.536 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -5.550 17.504 -2.348 1.00 2.25 H new ATOM 712 N CYS A 45 -12.367 14.481 -1.799 1.00 0.61 N ATOM 713 CA CYS A 45 -13.098 13.174 -1.834 1.00 0.57 C ATOM 714 C CYS A 45 -14.542 13.371 -2.305 1.00 0.57 C ATOM 715 O CYS A 45 -15.087 12.540 -3.005 1.00 0.88 O ATOM 716 CB CYS A 45 -13.071 12.650 -0.393 1.00 0.65 C ATOM 717 SG CYS A 45 -11.359 12.423 0.177 1.00 0.80 S ATOM 0 H CYS A 45 -12.219 14.872 -0.869 1.00 0.61 H new ATOM 0 HA CYS A 45 -12.634 12.474 -2.529 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -13.588 13.350 0.263 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -13.607 11.703 -0.335 1.00 0.65 H new ATOM 722 N CYS A 46 -15.165 14.456 -1.930 1.00 0.61 N ATOM 723 CA CYS A 46 -16.577 14.694 -2.366 1.00 0.71 C ATOM 724 C CYS A 46 -16.664 14.749 -3.898 1.00 0.74 C ATOM 725 O CYS A 46 -17.536 14.148 -4.497 1.00 0.85 O ATOM 726 CB CYS A 46 -16.964 16.042 -1.760 1.00 0.81 C ATOM 727 SG CYS A 46 -17.759 15.795 -0.147 1.00 1.17 S ATOM 0 H CYS A 46 -14.762 15.186 -1.343 1.00 0.61 H new ATOM 0 HA CYS A 46 -17.243 13.895 -2.040 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -16.078 16.666 -1.646 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -17.641 16.570 -2.431 1.00 0.81 H new ATOM 732 N THR A 47 -15.772 15.471 -4.531 1.00 0.72 N ATOM 733 CA THR A 47 -15.805 15.574 -6.025 1.00 0.83 C ATOM 734 C THR A 47 -15.317 14.273 -6.674 1.00 0.77 C ATOM 735 O THR A 47 -15.857 13.830 -7.670 1.00 0.89 O ATOM 736 CB THR A 47 -14.860 16.728 -6.372 1.00 0.92 C ATOM 737 OG1 THR A 47 -15.284 17.904 -5.697 1.00 1.23 O ATOM 738 CG2 THR A 47 -14.886 16.973 -7.883 1.00 1.59 C ATOM 0 H THR A 47 -15.022 15.994 -4.078 1.00 0.72 H new ATOM 0 HA THR A 47 -16.817 15.747 -6.392 1.00 0.83 H new ATOM 0 HB THR A 47 -13.847 16.473 -6.062 1.00 0.92 H new ATOM 0 HG1 THR A 47 -14.842 17.958 -4.824 1.00 1.23 H new ATOM 0 HG21 THR A 47 -14.213 17.794 -8.130 1.00 1.59 H new ATOM 0 HG22 THR A 47 -14.564 16.071 -8.403 1.00 1.59 H new ATOM 0 HG23 THR A 47 -15.899 17.228 -8.193 1.00 1.59 H new ATOM 746 N SER A 48 -14.295 13.664 -6.123 1.00 0.65 N ATOM 747 CA SER A 48 -13.764 12.397 -6.716 1.00 0.67 C ATOM 748 C SER A 48 -13.473 11.368 -5.621 1.00 0.57 C ATOM 749 O SER A 48 -13.300 11.705 -4.468 1.00 0.52 O ATOM 750 CB SER A 48 -12.473 12.802 -7.427 1.00 0.77 C ATOM 751 OG SER A 48 -11.581 13.387 -6.487 1.00 1.19 O ATOM 0 H SER A 48 -13.806 13.989 -5.289 1.00 0.65 H new ATOM 0 HA SER A 48 -14.479 11.935 -7.396 1.00 0.67 H new ATOM 0 HB2 SER A 48 -12.011 11.930 -7.890 1.00 0.77 H new ATOM 0 HB3 SER A 48 -12.692 13.509 -8.227 1.00 0.77 H new ATOM 0 HG SER A 48 -12.054 13.549 -5.644 1.00 1.19 H new ATOM 757 N ILE A 49 -13.417 10.114 -5.985 1.00 0.67 N ATOM 758 CA ILE A 49 -13.142 9.043 -4.977 1.00 0.66 C ATOM 759 C ILE A 49 -11.717 9.176 -4.430 1.00 0.64 C ATOM 760 O ILE A 49 -10.772 9.376 -5.170 1.00 0.74 O ATOM 761 CB ILE A 49 -13.315 7.722 -5.741 1.00 0.80 C ATOM 762 CG1 ILE A 49 -14.754 7.624 -6.259 1.00 0.94 C ATOM 763 CG2 ILE A 49 -13.033 6.533 -4.816 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.877 6.443 -7.227 1.00 0.99 C ATOM 0 H ILE A 49 -13.550 9.782 -6.940 1.00 0.67 H new ATOM 0 HA ILE A 49 -13.810 9.104 -4.118 1.00 0.66 H new ATOM 0 HB ILE A 49 -12.613 7.700 -6.575 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -15.443 7.495 -5.424 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -15.033 8.550 -6.763 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -13.159 5.603 -5.370 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -12.011 6.597 -4.442 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -13.728 6.552 -3.976 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.902 6.377 -7.593 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -14.200 6.590 -8.069 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.617 5.520 -6.709 1.00 0.99 H new ATOM 776 N CYS A 50 -11.564 9.057 -3.135 1.00 0.63 N ATOM 777 CA CYS A 50 -10.210 9.165 -2.518 1.00 0.71 C ATOM 778 C CYS A 50 -9.613 7.767 -2.328 1.00 0.76 C ATOM 779 O CYS A 50 -10.314 6.821 -2.021 1.00 0.85 O ATOM 780 CB CYS A 50 -10.442 9.855 -1.171 1.00 0.74 C ATOM 781 SG CYS A 50 -10.351 11.650 -1.398 1.00 0.90 S ATOM 0 H CYS A 50 -12.324 8.889 -2.476 1.00 0.63 H new ATOM 0 HA CYS A 50 -9.509 9.725 -3.136 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -11.416 9.576 -0.769 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -9.694 9.529 -0.448 1.00 0.74 H new ATOM 786 N SER A 51 -8.327 7.629 -2.529 1.00 0.79 N ATOM 787 CA SER A 51 -7.678 6.289 -2.385 1.00 0.89 C ATOM 788 C SER A 51 -7.448 5.940 -0.911 1.00 0.76 C ATOM 789 O SER A 51 -7.377 6.803 -0.057 1.00 0.66 O ATOM 790 CB SER A 51 -6.343 6.418 -3.117 1.00 1.04 C ATOM 791 OG SER A 51 -5.595 7.483 -2.544 1.00 1.01 O ATOM 0 H SER A 51 -7.696 8.388 -2.787 1.00 0.79 H new ATOM 0 HA SER A 51 -8.301 5.494 -2.794 1.00 0.89 H new ATOM 0 HB2 SER A 51 -5.784 5.485 -3.045 1.00 1.04 H new ATOM 0 HB3 SER A 51 -6.513 6.607 -4.177 1.00 1.04 H new ATOM 0 HG SER A 51 -4.737 7.568 -3.010 1.00 1.01 H new ATOM 797 N LEU A 52 -7.331 4.669 -0.618 1.00 0.80 N ATOM 798 CA LEU A 52 -7.103 4.223 0.790 1.00 0.76 C ATOM 799 C LEU A 52 -5.814 4.844 1.342 1.00 0.65 C ATOM 800 O LEU A 52 -5.693 5.089 2.527 1.00 0.59 O ATOM 801 CB LEU A 52 -6.988 2.695 0.721 1.00 0.92 C ATOM 802 CG LEU A 52 -6.761 2.127 2.125 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.023 2.325 2.969 1.00 1.16 C ATOM 804 CD2 LEU A 52 -6.448 0.632 2.027 1.00 1.25 C ATOM 0 H LEU A 52 -7.384 3.914 -1.302 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.910 4.533 1.454 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.896 2.272 0.290 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.163 2.413 0.067 1.00 0.92 H new ATOM 0 HG LEU A 52 -5.924 2.646 2.593 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -7.860 1.920 3.968 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.249 3.389 3.041 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -8.859 1.807 2.500 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -6.286 0.228 3.026 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -7.285 0.115 1.557 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -5.549 0.487 1.427 1.00 1.25 H new ATOM 816 N TYR A 53 -4.850 5.086 0.489 1.00 0.69 N ATOM 817 CA TYR A 53 -3.558 5.679 0.957 1.00 0.69 C ATOM 818 C TYR A 53 -3.795 7.040 1.621 1.00 0.61 C ATOM 819 O TYR A 53 -3.178 7.356 2.621 1.00 0.60 O ATOM 820 CB TYR A 53 -2.699 5.829 -0.298 1.00 0.85 C ATOM 821 CG TYR A 53 -1.363 6.441 0.066 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.370 5.661 0.670 1.00 1.06 C ATOM 823 CD2 TYR A 53 -1.129 7.797 -0.191 1.00 1.02 C ATOM 824 CE1 TYR A 53 0.859 6.238 1.015 1.00 1.19 C ATOM 825 CE2 TYR A 53 0.098 8.374 0.155 1.00 1.19 C ATOM 826 CZ TYR A 53 1.092 7.595 0.757 1.00 1.25 C ATOM 827 OH TYR A 53 2.301 8.165 1.099 1.00 1.43 O ATOM 0 H TYR A 53 -4.901 4.899 -0.512 1.00 0.69 H new ATOM 0 HA TYR A 53 -3.072 5.051 1.704 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.548 4.856 -0.765 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -3.211 6.457 -1.027 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.551 4.615 0.870 1.00 1.06 H new ATOM 0 HD2 TYR A 53 -1.896 8.398 -0.657 1.00 1.02 H new ATOM 0 HE1 TYR A 53 1.627 5.637 1.480 1.00 1.19 H new ATOM 0 HE2 TYR A 53 0.278 9.420 -0.043 1.00 1.19 H new ATOM 0 HH TYR A 53 2.298 9.113 0.850 1.00 1.43 H new ATOM 837 N GLN A 54 -4.675 7.845 1.079 1.00 0.62 N ATOM 838 CA GLN A 54 -4.930 9.181 1.700 1.00 0.64 C ATOM 839 C GLN A 54 -5.525 8.990 3.095 1.00 0.52 C ATOM 840 O GLN A 54 -5.170 9.686 4.028 1.00 0.57 O ATOM 841 CB GLN A 54 -5.937 9.874 0.778 1.00 0.77 C ATOM 842 CG GLN A 54 -5.257 10.239 -0.543 1.00 0.95 C ATOM 843 CD GLN A 54 -6.267 10.930 -1.461 1.00 1.21 C ATOM 844 OE1 GLN A 54 -7.407 10.519 -1.547 1.00 1.48 O ATOM 845 NE2 GLN A 54 -5.896 11.973 -2.153 1.00 1.58 N ATOM 0 H GLN A 54 -5.222 7.638 0.243 1.00 0.62 H new ATOM 0 HA GLN A 54 -4.019 9.769 1.809 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -6.787 9.217 0.592 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -6.327 10.772 1.258 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -4.408 10.897 -0.358 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -4.866 9.342 -1.024 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -4.939 12.319 -2.081 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -6.563 12.442 -2.765 1.00 1.58 H new ATOM 854 N LEU A 55 -6.408 8.035 3.249 1.00 0.47 N ATOM 855 CA LEU A 55 -7.009 7.780 4.592 1.00 0.50 C ATOM 856 C LEU A 55 -5.918 7.329 5.565 1.00 0.49 C ATOM 857 O LEU A 55 -5.862 7.761 6.701 1.00 0.58 O ATOM 858 CB LEU A 55 -8.027 6.658 4.372 1.00 0.60 C ATOM 859 CG LEU A 55 -9.147 7.153 3.454 1.00 0.68 C ATOM 860 CD1 LEU A 55 -10.071 5.986 3.104 1.00 0.86 C ATOM 861 CD2 LEU A 55 -9.949 8.241 4.170 1.00 0.80 C ATOM 0 H LEU A 55 -6.738 7.422 2.503 1.00 0.47 H new ATOM 0 HA LEU A 55 -7.477 8.669 5.014 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.537 5.791 3.930 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.442 6.337 5.328 1.00 0.60 H new ATOM 0 HG LEU A 55 -8.715 7.562 2.540 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.869 6.337 2.450 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.500 5.210 2.595 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.504 5.578 4.017 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -10.747 8.594 3.517 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -10.382 7.833 5.083 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -9.291 9.073 4.421 1.00 0.80 H new ATOM 873 N GLU A 56 -5.046 6.463 5.115 1.00 0.47 N ATOM 874 CA GLU A 56 -3.939 5.967 5.992 1.00 0.57 C ATOM 875 C GLU A 56 -3.062 7.134 6.449 1.00 0.60 C ATOM 876 O GLU A 56 -2.622 7.189 7.582 1.00 0.71 O ATOM 877 CB GLU A 56 -3.129 5.009 5.115 1.00 0.64 C ATOM 878 CG GLU A 56 -3.945 3.741 4.848 1.00 1.05 C ATOM 879 CD GLU A 56 -3.139 2.775 3.970 1.00 1.42 C ATOM 880 OE1 GLU A 56 -1.921 2.872 3.968 1.00 1.92 O ATOM 881 OE2 GLU A 56 -3.756 1.947 3.320 1.00 2.07 O ATOM 0 H GLU A 56 -5.052 6.075 4.172 1.00 0.47 H new ATOM 0 HA GLU A 56 -4.318 5.478 6.890 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.871 5.493 4.173 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -2.192 4.753 5.609 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -4.203 3.259 5.791 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -4.882 3.999 4.354 1.00 1.05 H new ATOM 888 N ASN A 57 -2.800 8.061 5.564 1.00 0.60 N ATOM 889 CA ASN A 57 -1.941 9.231 5.925 1.00 0.75 C ATOM 890 C ASN A 57 -2.643 10.089 6.980 1.00 0.82 C ATOM 891 O ASN A 57 -2.023 10.588 7.900 1.00 0.93 O ATOM 892 CB ASN A 57 -1.768 10.018 4.623 1.00 0.83 C ATOM 893 CG ASN A 57 -0.915 9.210 3.642 1.00 1.27 C ATOM 894 OD1 ASN A 57 -1.281 9.047 2.494 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.214 8.694 4.044 1.00 1.93 N ATOM 0 H ASN A 57 -3.144 8.059 4.604 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.982 8.926 6.344 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -2.742 10.231 4.183 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.294 10.978 4.827 1.00 0.83 H new ATOM 0 HD21 ASN A 57 0.788 8.155 3.396 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.523 8.830 5.007 1.00 1.93 H new ATOM 902 N TYR A 58 -3.931 10.266 6.844 1.00 0.81 N ATOM 903 CA TYR A 58 -4.691 11.098 7.828 1.00 0.94 C ATOM 904 C TYR A 58 -4.717 10.442 9.214 1.00 0.94 C ATOM 905 O TYR A 58 -4.978 11.098 10.205 1.00 1.06 O ATOM 906 CB TYR A 58 -6.120 11.196 7.285 1.00 0.98 C ATOM 907 CG TYR A 58 -6.151 11.751 5.869 1.00 1.09 C ATOM 908 CD1 TYR A 58 -5.210 12.704 5.439 1.00 1.72 C ATOM 909 CD2 TYR A 58 -7.147 11.314 4.985 1.00 1.52 C ATOM 910 CE1 TYR A 58 -5.269 13.209 4.133 1.00 1.87 C ATOM 911 CE2 TYR A 58 -7.203 11.819 3.681 1.00 1.65 C ATOM 912 CZ TYR A 58 -6.265 12.766 3.255 1.00 1.46 C ATOM 913 OH TYR A 58 -6.324 13.265 1.969 1.00 1.68 O ATOM 0 H TYR A 58 -4.493 9.869 6.091 1.00 0.81 H new ATOM 0 HA TYR A 58 -4.222 12.075 7.943 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -6.582 10.209 7.298 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -6.714 11.835 7.939 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -4.441 13.047 6.116 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -7.874 10.585 5.311 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -4.546 13.940 3.804 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -7.971 11.477 3.003 1.00 1.65 H new ATOM 0 HH TYR A 58 -7.074 12.852 1.492 1.00 1.68 H new ATOM 923 N CYS A 59 -4.475 9.156 9.294 1.00 0.86 N ATOM 924 CA CYS A 59 -4.519 8.468 10.622 1.00 0.93 C ATOM 925 C CYS A 59 -3.154 8.530 11.322 1.00 0.96 C ATOM 926 O CYS A 59 -2.968 7.937 12.369 1.00 1.24 O ATOM 927 CB CYS A 59 -4.894 7.017 10.307 1.00 0.92 C ATOM 928 SG CYS A 59 -5.544 6.217 11.800 1.00 1.04 S ATOM 0 H CYS A 59 -4.250 8.555 8.501 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.232 8.942 11.297 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.640 6.988 9.513 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -4.020 6.476 9.944 1.00 0.92 H new ATOM 933 N ASN A 60 -2.203 9.248 10.768 1.00 1.04 N ATOM 934 CA ASN A 60 -0.863 9.346 11.430 1.00 1.11 C ATOM 935 C ASN A 60 -0.969 10.180 12.709 1.00 1.36 C ATOM 936 O ASN A 60 -2.081 10.515 13.084 1.00 1.95 O ATOM 937 CB ASN A 60 0.049 10.036 10.414 1.00 1.58 C ATOM 938 CG ASN A 60 0.579 9.001 9.421 1.00 1.94 C ATOM 939 OD1 ASN A 60 0.221 9.017 8.260 1.00 2.08 O ATOM 940 ND2 ASN A 60 1.424 8.094 9.831 1.00 2.56 N ATOM 941 OXT ASN A 60 0.063 10.470 13.292 1.00 1.82 O ATOM 0 H ASN A 60 -2.296 9.766 9.894 1.00 1.04 H new ATOM 0 HA ASN A 60 -0.476 8.367 11.714 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.501 10.815 9.886 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.879 10.523 10.926 1.00 1.58 H new ATOM 0 HD21 ASN A 60 1.784 7.399 9.177 1.00 2.56 H new ATOM 0 HD22 ASN A 60 1.725 8.080 10.806 1.00 2.56 H new TER 948 ASN A 60