USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=12 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 Set 1.1: A 44 GLN : amide:sc= 0.373 X(o=2.3,f=2.1) USER MOD Set 1.2: A 51 SER OG : rot -114:sc= 0.0619 USER MOD Set 1.3: A 54 GLN : amide:sc= 1.34 K(o=2.3,f=0.24) USER MOD Set 1.4: A 58 TYR OH : rot -119:sc= 0.559 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -2.37 X(o=-2.4,f=-2.3) USER MOD Single : A 4 GLN : amide:sc=-0.00884 K(o=-0.0088,f=-1.4!) USER MOD Single : A 5 HIS : no HE2:sc= -3.11 K(o=-3.1,f=-4.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.47) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc= -1.41 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 31:sc= 0.279 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 47 THR OG1 : rot 180:sc= 0.0256 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -0.964 K(o=-0.96,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -19.526 -1.965 -9.825 1.00 4.65 N ATOM 2 CA PHE A 1 -18.286 -1.197 -9.516 1.00 4.11 C ATOM 3 C PHE A 1 -18.631 0.256 -9.170 1.00 3.83 C ATOM 4 O PHE A 1 -18.865 1.068 -10.046 1.00 3.99 O ATOM 5 CB PHE A 1 -17.449 -1.266 -10.801 1.00 4.01 C ATOM 6 CG PHE A 1 -16.186 -0.447 -10.644 1.00 3.74 C ATOM 7 CD1 PHE A 1 -15.020 -1.037 -10.142 1.00 4.02 C ATOM 8 CD2 PHE A 1 -16.187 0.908 -11.000 1.00 3.61 C ATOM 9 CE1 PHE A 1 -13.855 -0.272 -9.998 1.00 4.07 C ATOM 10 CE2 PHE A 1 -15.024 1.672 -10.856 1.00 3.71 C ATOM 11 CZ PHE A 1 -13.858 1.083 -10.355 1.00 3.89 C ATOM 0 H1 PHE A 1 -19.277 -2.948 -10.058 1.00 4.65 H new ATOM 0 H2 PHE A 1 -20.156 -1.954 -8.998 1.00 4.65 H new ATOM 0 H3 PHE A 1 -20.011 -1.530 -10.635 1.00 4.65 H new ATOM 0 HA PHE A 1 -17.750 -1.603 -8.658 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -17.194 -2.302 -11.023 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -18.031 -0.893 -11.644 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -15.018 -2.081 -9.866 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -17.087 1.363 -11.386 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -12.955 -0.727 -9.612 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -15.026 2.716 -11.132 1.00 3.71 H new ATOM 0 HZ PHE A 1 -12.960 1.673 -10.243 1.00 3.89 H new ATOM 23 N VAL A 2 -18.648 0.590 -7.905 1.00 3.54 N ATOM 24 CA VAL A 2 -18.955 1.977 -7.502 1.00 3.29 C ATOM 25 C VAL A 2 -17.891 2.478 -6.524 1.00 2.82 C ATOM 26 O VAL A 2 -17.216 1.700 -5.877 1.00 2.82 O ATOM 27 CB VAL A 2 -20.331 1.902 -6.833 1.00 3.58 C ATOM 28 CG1 VAL A 2 -21.367 1.412 -7.850 1.00 4.16 C ATOM 29 CG2 VAL A 2 -20.288 0.931 -5.642 1.00 3.64 C ATOM 0 H VAL A 2 -18.459 -0.051 -7.134 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.961 2.669 -8.344 1.00 3.29 H new ATOM 0 HB VAL A 2 -20.606 2.894 -6.475 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -22.346 1.358 -7.375 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -21.409 2.106 -8.690 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -21.084 0.423 -8.210 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -21.271 0.886 -5.174 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -20.006 -0.062 -5.992 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -19.556 1.280 -4.914 1.00 3.64 H new ATOM 39 N ASN A 3 -17.753 3.768 -6.410 1.00 2.55 N ATOM 40 CA ASN A 3 -16.744 4.353 -5.479 1.00 2.20 C ATOM 41 C ASN A 3 -17.197 5.761 -5.099 1.00 1.96 C ATOM 42 O ASN A 3 -16.912 6.723 -5.787 1.00 2.06 O ATOM 43 CB ASN A 3 -15.437 4.407 -6.278 1.00 2.31 C ATOM 44 CG ASN A 3 -14.937 2.990 -6.564 1.00 2.76 C ATOM 45 OD1 ASN A 3 -14.901 2.564 -7.702 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.544 2.236 -5.574 1.00 3.31 N ATOM 0 H ASN A 3 -18.303 4.453 -6.928 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.621 3.775 -4.563 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.596 4.941 -7.215 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -14.683 4.961 -5.719 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -14.207 1.291 -5.756 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.574 2.592 -4.619 1.00 3.31 H new ATOM 53 N GLN A 4 -17.927 5.876 -4.024 1.00 1.80 N ATOM 54 CA GLN A 4 -18.442 7.211 -3.599 1.00 1.63 C ATOM 55 C GLN A 4 -17.352 8.002 -2.874 1.00 1.33 C ATOM 56 O GLN A 4 -16.390 7.447 -2.378 1.00 1.28 O ATOM 57 CB GLN A 4 -19.599 6.911 -2.646 1.00 1.77 C ATOM 58 CG GLN A 4 -20.645 6.029 -3.349 1.00 2.12 C ATOM 59 CD GLN A 4 -21.680 5.534 -2.332 1.00 2.39 C ATOM 60 OE1 GLN A 4 -21.563 5.786 -1.148 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.693 4.825 -2.748 1.00 2.99 N ATOM 0 H GLN A 4 -18.191 5.099 -3.418 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.758 7.813 -4.451 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.225 6.406 -1.755 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.059 7.842 -2.315 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.140 6.596 -4.138 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -20.156 5.180 -3.826 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.793 4.612 -3.741 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.385 4.483 -2.081 1.00 2.99 H new ATOM 70 N HIS A 5 -17.511 9.295 -2.807 1.00 1.23 N ATOM 71 CA HIS A 5 -16.504 10.152 -2.110 1.00 1.02 C ATOM 72 C HIS A 5 -16.677 10.046 -0.593 1.00 0.99 C ATOM 73 O HIS A 5 -17.734 9.688 -0.108 1.00 1.10 O ATOM 74 CB HIS A 5 -16.793 11.577 -2.588 1.00 1.09 C ATOM 75 CG HIS A 5 -16.344 11.729 -4.016 1.00 1.18 C ATOM 76 ND1 HIS A 5 -16.895 12.671 -4.871 1.00 1.08 N ATOM 77 CD2 HIS A 5 -15.390 11.071 -4.749 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.271 12.555 -6.058 1.00 1.19 C ATOM 79 NE2 HIS A 5 -15.345 11.594 -6.038 1.00 1.50 N ATOM 0 H HIS A 5 -18.301 9.801 -3.208 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.481 9.849 -2.333 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.859 11.790 -2.506 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.275 12.297 -1.954 1.00 1.09 H new ATOM 0 HD1 HIS A 5 -17.638 13.332 -4.642 1.00 1.08 H new ATOM 0 HD2 HIS A 5 -14.768 10.268 -4.382 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -16.493 13.165 -6.921 1.00 1.19 H new ATOM 87 N LEU A 6 -15.648 10.354 0.158 1.00 0.97 N ATOM 88 CA LEU A 6 -15.749 10.272 1.640 1.00 1.05 C ATOM 89 C LEU A 6 -15.986 11.659 2.239 1.00 1.12 C ATOM 90 O LEU A 6 -15.062 12.412 2.481 1.00 1.57 O ATOM 91 CB LEU A 6 -14.409 9.706 2.105 1.00 1.22 C ATOM 92 CG LEU A 6 -14.311 8.240 1.686 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.885 7.738 1.923 1.00 1.83 C ATOM 94 CD2 LEU A 6 -15.300 7.401 2.509 1.00 1.84 C ATOM 0 H LEU A 6 -14.742 10.659 -0.197 1.00 0.97 H new ATOM 0 HA LEU A 6 -16.584 9.647 1.957 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.589 10.277 1.670 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -14.319 9.794 3.188 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.556 8.147 0.628 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.813 6.692 1.625 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.187 8.332 1.333 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -12.637 7.831 2.980 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -15.228 6.356 2.208 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -15.060 7.491 3.568 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -16.314 7.760 2.335 1.00 1.84 H new ATOM 106 N CYS A 7 -17.223 11.990 2.479 1.00 1.04 N ATOM 107 CA CYS A 7 -17.559 13.318 3.066 1.00 1.19 C ATOM 108 C CYS A 7 -18.842 13.198 3.893 1.00 1.16 C ATOM 109 O CYS A 7 -19.453 12.147 3.950 1.00 1.02 O ATOM 110 CB CYS A 7 -17.785 14.240 1.865 1.00 1.38 C ATOM 111 SG CYS A 7 -16.193 14.775 1.183 1.00 1.25 S ATOM 0 H CYS A 7 -18.026 11.390 2.291 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.776 13.696 3.723 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -18.361 13.719 1.100 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.370 15.108 2.168 1.00 1.38 H new ATOM 116 N GLY A 8 -19.287 14.278 4.485 1.00 1.38 N ATOM 117 CA GLY A 8 -20.571 14.252 5.258 1.00 1.50 C ATOM 118 C GLY A 8 -20.509 13.143 6.322 1.00 1.35 C ATOM 119 O GLY A 8 -19.509 12.985 6.996 1.00 1.29 O ATOM 0 H GLY A 8 -18.815 15.182 4.467 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.740 15.218 5.734 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.410 14.077 4.584 1.00 1.50 H new ATOM 123 N SER A 9 -21.564 12.383 6.481 1.00 1.36 N ATOM 124 CA SER A 9 -21.555 11.290 7.510 1.00 1.26 C ATOM 125 C SER A 9 -20.718 10.094 7.033 1.00 1.03 C ATOM 126 O SER A 9 -20.199 9.328 7.830 1.00 0.94 O ATOM 127 CB SER A 9 -23.020 10.885 7.672 1.00 1.43 C ATOM 128 OG SER A 9 -23.458 10.222 6.493 1.00 2.26 O ATOM 0 H SER A 9 -22.429 12.469 5.947 1.00 1.36 H new ATOM 0 HA SER A 9 -21.113 11.623 8.449 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.135 10.230 8.535 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.634 11.766 7.857 1.00 1.43 H new ATOM 0 HG SER A 9 -24.397 9.960 6.595 1.00 2.26 H new ATOM 134 N HIS A 10 -20.590 9.925 5.742 1.00 0.97 N ATOM 135 CA HIS A 10 -19.800 8.775 5.202 1.00 0.82 C ATOM 136 C HIS A 10 -18.334 8.882 5.629 1.00 0.71 C ATOM 137 O HIS A 10 -17.698 7.895 5.947 1.00 0.62 O ATOM 138 CB HIS A 10 -19.926 8.882 3.680 1.00 0.92 C ATOM 139 CG HIS A 10 -19.801 7.514 3.067 1.00 1.35 C ATOM 140 ND1 HIS A 10 -20.427 6.402 3.609 1.00 2.09 N ATOM 141 CD2 HIS A 10 -19.135 7.063 1.954 1.00 2.08 C ATOM 142 CE1 HIS A 10 -20.129 5.348 2.829 1.00 2.63 C ATOM 143 NE2 HIS A 10 -19.344 5.695 1.805 1.00 2.61 N ATOM 0 H HIS A 10 -21.000 10.536 5.035 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.166 7.818 5.575 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -20.886 9.324 3.414 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.152 9.540 3.286 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -18.539 7.677 1.294 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -20.481 4.343 3.008 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -18.977 5.088 1.072 1.00 2.61 H new ATOM 151 N LEU A 11 -17.794 10.073 5.630 1.00 0.85 N ATOM 152 CA LEU A 11 -16.362 10.253 6.025 1.00 0.96 C ATOM 153 C LEU A 11 -16.134 9.767 7.464 1.00 0.88 C ATOM 154 O LEU A 11 -15.151 9.108 7.750 1.00 0.84 O ATOM 155 CB LEU A 11 -16.111 11.762 5.928 1.00 1.26 C ATOM 156 CG LEU A 11 -14.662 12.080 6.313 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.713 11.562 5.227 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.500 13.595 6.456 1.00 2.00 C ATOM 0 H LEU A 11 -18.282 10.931 5.374 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.688 9.680 5.388 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.310 12.107 4.914 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.796 12.296 6.587 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.421 11.595 7.259 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.684 11.790 5.504 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.831 10.483 5.125 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.948 12.044 4.278 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.471 13.827 6.730 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.741 14.078 5.509 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.173 13.961 7.231 1.00 2.00 H new ATOM 170 N VAL A 12 -17.026 10.093 8.369 1.00 0.95 N ATOM 171 CA VAL A 12 -16.846 9.656 9.790 1.00 0.99 C ATOM 172 C VAL A 12 -16.816 8.126 9.866 1.00 0.79 C ATOM 173 O VAL A 12 -15.929 7.545 10.463 1.00 0.75 O ATOM 174 CB VAL A 12 -18.063 10.226 10.542 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.115 9.683 11.976 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.957 11.752 10.588 1.00 1.43 C ATOM 0 H VAL A 12 -17.867 10.640 8.186 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.910 10.010 10.222 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.971 9.926 10.018 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -18.982 10.097 12.491 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.193 8.596 11.951 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.207 9.969 12.507 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.816 12.161 11.119 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -17.041 12.038 11.105 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.938 12.146 9.572 1.00 1.43 H new ATOM 186 N GLU A 13 -17.776 7.476 9.264 1.00 0.74 N ATOM 187 CA GLU A 13 -17.805 5.980 9.302 1.00 0.69 C ATOM 188 C GLU A 13 -16.534 5.406 8.667 1.00 0.52 C ATOM 189 O GLU A 13 -15.965 4.437 9.144 1.00 0.55 O ATOM 190 CB GLU A 13 -19.040 5.576 8.492 1.00 0.81 C ATOM 191 CG GLU A 13 -20.306 5.960 9.262 1.00 1.18 C ATOM 192 CD GLU A 13 -20.424 5.098 10.521 1.00 1.56 C ATOM 193 OE1 GLU A 13 -20.502 3.888 10.382 1.00 2.03 O ATOM 194 OE2 GLU A 13 -20.441 5.663 11.603 1.00 2.23 O ATOM 0 H GLU A 13 -18.540 7.912 8.748 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.850 5.600 10.323 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -19.028 6.071 7.521 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.028 4.503 8.303 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -20.272 7.015 9.534 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -21.184 5.821 8.631 1.00 1.18 H new ATOM 201 N ALA A 14 -16.093 6.000 7.591 1.00 0.47 N ATOM 202 CA ALA A 14 -14.867 5.508 6.898 1.00 0.50 C ATOM 203 C ALA A 14 -13.637 5.626 7.803 1.00 0.53 C ATOM 204 O ALA A 14 -12.829 4.719 7.881 1.00 0.60 O ATOM 205 CB ALA A 14 -14.711 6.409 5.672 1.00 0.64 C ATOM 0 H ALA A 14 -16.533 6.812 7.159 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.955 4.455 6.630 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.827 6.108 5.109 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.593 6.317 5.038 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.601 7.445 5.993 1.00 0.64 H new ATOM 211 N LEU A 15 -13.480 6.741 8.474 1.00 0.60 N ATOM 212 CA LEU A 15 -12.288 6.921 9.360 1.00 0.75 C ATOM 213 C LEU A 15 -12.257 5.851 10.454 1.00 0.69 C ATOM 214 O LEU A 15 -11.211 5.319 10.776 1.00 0.76 O ATOM 215 CB LEU A 15 -12.439 8.314 9.974 1.00 0.93 C ATOM 216 CG LEU A 15 -12.220 9.378 8.893 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.493 10.771 9.478 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.773 9.302 8.380 1.00 1.28 C ATOM 0 H LEU A 15 -14.124 7.532 8.447 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.356 6.824 8.802 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.431 8.424 10.411 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.718 8.447 10.781 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.904 9.198 8.064 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.337 11.526 8.708 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.523 10.822 9.832 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.814 10.956 10.310 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.619 10.059 7.611 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.084 9.478 9.206 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.588 8.314 7.958 1.00 1.28 H new ATOM 230 N TYR A 16 -13.392 5.527 11.023 1.00 0.65 N ATOM 231 CA TYR A 16 -13.419 4.481 12.094 1.00 0.75 C ATOM 232 C TYR A 16 -12.910 3.146 11.544 1.00 0.75 C ATOM 233 O TYR A 16 -12.145 2.452 12.187 1.00 0.87 O ATOM 234 CB TYR A 16 -14.888 4.355 12.508 1.00 0.86 C ATOM 235 CG TYR A 16 -15.192 5.325 13.625 1.00 1.08 C ATOM 236 CD1 TYR A 16 -15.183 6.704 13.383 1.00 1.83 C ATOM 237 CD2 TYR A 16 -15.489 4.842 14.905 1.00 1.70 C ATOM 238 CE1 TYR A 16 -15.470 7.599 14.422 1.00 2.37 C ATOM 239 CE2 TYR A 16 -15.777 5.736 15.943 1.00 2.32 C ATOM 240 CZ TYR A 16 -15.768 7.114 15.701 1.00 2.43 C ATOM 241 OH TYR A 16 -16.053 7.996 16.725 1.00 3.19 O ATOM 0 H TYR A 16 -14.297 5.939 10.794 1.00 0.65 H new ATOM 0 HA TYR A 16 -12.781 4.749 12.936 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -15.534 4.556 11.654 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -15.097 3.336 12.833 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.955 7.078 12.396 1.00 1.83 H new ATOM 0 HD2 TYR A 16 -15.496 3.778 15.092 1.00 1.70 H new ATOM 0 HE1 TYR A 16 -15.461 8.663 14.236 1.00 2.37 H new ATOM 0 HE2 TYR A 16 -16.006 5.362 16.930 1.00 2.32 H new ATOM 0 HH TYR A 16 -16.239 7.495 17.546 1.00 3.19 H new ATOM 251 N LEU A 17 -13.343 2.779 10.364 1.00 0.72 N ATOM 252 CA LEU A 17 -12.901 1.481 9.772 1.00 0.88 C ATOM 253 C LEU A 17 -11.419 1.522 9.370 1.00 0.93 C ATOM 254 O LEU A 17 -10.692 0.566 9.570 1.00 1.11 O ATOM 255 CB LEU A 17 -13.774 1.293 8.536 1.00 0.92 C ATOM 256 CG LEU A 17 -15.235 1.096 8.949 1.00 1.02 C ATOM 257 CD1 LEU A 17 -16.132 1.227 7.715 1.00 1.29 C ATOM 258 CD2 LEU A 17 -15.419 -0.298 9.558 1.00 1.38 C ATOM 0 H LEU A 17 -13.983 3.323 9.786 1.00 0.72 H new ATOM 0 HA LEU A 17 -13.003 0.664 10.487 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -13.686 2.162 7.884 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -13.430 0.430 7.966 1.00 0.92 H new ATOM 0 HG LEU A 17 -15.505 1.852 9.686 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -17.173 1.087 8.006 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.007 2.218 7.278 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -15.855 0.469 6.982 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -16.460 -0.433 9.850 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -15.148 -1.055 8.822 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -14.780 -0.399 10.435 1.00 1.38 H new ATOM 270 N VAL A 18 -10.971 2.612 8.794 1.00 0.85 N ATOM 271 CA VAL A 18 -9.537 2.703 8.365 1.00 1.03 C ATOM 272 C VAL A 18 -8.610 2.784 9.585 1.00 1.05 C ATOM 273 O VAL A 18 -7.570 2.153 9.623 1.00 1.22 O ATOM 274 CB VAL A 18 -9.457 3.974 7.510 1.00 1.07 C ATOM 275 CG1 VAL A 18 -7.997 4.318 7.179 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.227 3.752 6.207 1.00 1.09 C ATOM 0 H VAL A 18 -11.534 3.441 8.602 1.00 0.85 H new ATOM 0 HA VAL A 18 -9.216 1.825 7.805 1.00 1.03 H new ATOM 0 HB VAL A 18 -9.892 4.800 8.072 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -7.965 5.223 6.572 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -7.443 4.481 8.103 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -7.545 3.494 6.626 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.174 4.652 5.595 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -9.787 2.916 5.662 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.269 3.529 6.434 1.00 1.09 H new ATOM 286 N CYS A 19 -8.972 3.563 10.569 1.00 0.93 N ATOM 287 CA CYS A 19 -8.104 3.692 11.779 1.00 0.99 C ATOM 288 C CYS A 19 -8.121 2.395 12.592 1.00 1.04 C ATOM 289 O CYS A 19 -7.105 1.958 13.100 1.00 1.27 O ATOM 290 CB CYS A 19 -8.703 4.842 12.577 1.00 0.93 C ATOM 291 SG CYS A 19 -8.371 6.405 11.724 1.00 1.05 S ATOM 0 H CYS A 19 -9.829 4.115 10.589 1.00 0.93 H new ATOM 0 HA CYS A 19 -7.062 3.880 11.519 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -9.777 4.699 12.691 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -8.276 4.864 13.580 1.00 0.93 H new ATOM 296 N GLY A 20 -9.267 1.775 12.711 1.00 1.09 N ATOM 297 CA GLY A 20 -9.363 0.504 13.481 1.00 1.26 C ATOM 298 C GLY A 20 -9.099 0.762 14.969 1.00 1.30 C ATOM 299 O GLY A 20 -8.787 -0.148 15.713 1.00 1.50 O ATOM 0 H GLY A 20 -10.145 2.099 12.304 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -10.353 0.066 13.351 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -8.642 -0.217 13.097 1.00 1.26 H new ATOM 303 N GLU A 21 -9.229 1.990 15.411 1.00 1.60 N ATOM 304 CA GLU A 21 -8.995 2.302 16.846 1.00 1.74 C ATOM 305 C GLU A 21 -10.222 2.989 17.447 1.00 1.67 C ATOM 306 O GLU A 21 -10.834 3.839 16.828 1.00 1.99 O ATOM 307 CB GLU A 21 -7.789 3.240 16.866 1.00 2.08 C ATOM 308 CG GLU A 21 -6.520 2.453 16.525 1.00 2.54 C ATOM 309 CD GLU A 21 -5.298 3.383 16.541 1.00 3.22 C ATOM 310 OE1 GLU A 21 -5.485 4.591 16.548 1.00 3.90 O ATOM 311 OE2 GLU A 21 -4.192 2.869 16.531 1.00 3.49 O ATOM 0 H GLU A 21 -9.488 2.789 14.833 1.00 1.60 H new ATOM 0 HA GLU A 21 -8.815 1.403 17.435 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -7.932 4.048 16.148 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -7.690 3.701 17.849 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -6.381 1.645 17.243 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -6.622 1.992 15.543 1.00 2.54 H new ATOM 318 N ARG A 22 -10.579 2.626 18.651 1.00 1.74 N ATOM 319 CA ARG A 22 -11.765 3.249 19.310 1.00 1.98 C ATOM 320 C ARG A 22 -11.565 4.762 19.449 1.00 2.07 C ATOM 321 O ARG A 22 -12.460 5.541 19.178 1.00 2.34 O ATOM 322 CB ARG A 22 -11.836 2.590 20.692 1.00 2.24 C ATOM 323 CG ARG A 22 -13.022 3.149 21.482 1.00 2.68 C ATOM 324 CD ARG A 22 -13.133 2.408 22.816 1.00 3.12 C ATOM 325 NE ARG A 22 -14.063 3.232 23.636 1.00 3.76 N ATOM 326 CZ ARG A 22 -15.348 3.162 23.432 1.00 4.38 C ATOM 327 NH1 ARG A 22 -15.887 3.818 22.441 1.00 4.68 N ATOM 328 NH2 ARG A 22 -16.095 2.437 24.218 1.00 5.04 N ATOM 0 H ARG A 22 -10.097 1.921 19.209 1.00 1.74 H new ATOM 0 HA ARG A 22 -12.680 3.103 18.736 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -11.938 1.510 20.584 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -10.909 2.770 21.237 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -12.888 4.217 21.656 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -13.943 3.032 20.910 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -13.519 1.398 22.676 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -12.160 2.314 23.298 1.00 3.12 H new ATOM 0 HE ARG A 22 -13.694 3.851 24.358 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -15.302 4.385 21.827 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -16.893 3.764 22.281 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -15.673 1.925 24.993 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -17.101 2.382 24.058 1.00 5.04 H new ATOM 342 N GLY A 23 -10.399 5.177 19.872 1.00 2.11 N ATOM 343 CA GLY A 23 -10.135 6.636 20.038 1.00 2.42 C ATOM 344 C GLY A 23 -8.976 7.058 19.135 1.00 2.30 C ATOM 345 O GLY A 23 -7.907 7.402 19.604 1.00 2.34 O ATOM 0 H GLY A 23 -9.617 4.567 20.110 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -11.029 7.207 19.789 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -9.896 6.856 21.079 1.00 2.42 H new ATOM 349 N PHE A 24 -9.184 7.041 17.843 1.00 2.29 N ATOM 350 CA PHE A 24 -8.098 7.448 16.899 1.00 2.27 C ATOM 351 C PHE A 24 -7.918 8.969 16.938 1.00 2.05 C ATOM 352 O PHE A 24 -8.876 9.716 17.004 1.00 2.01 O ATOM 353 CB PHE A 24 -8.550 6.980 15.505 1.00 2.47 C ATOM 354 CG PHE A 24 -9.897 7.576 15.146 1.00 2.21 C ATOM 355 CD1 PHE A 24 -9.983 8.893 14.678 1.00 2.54 C ATOM 356 CD2 PHE A 24 -11.060 6.803 15.268 1.00 2.15 C ATOM 357 CE1 PHE A 24 -11.227 9.437 14.337 1.00 2.65 C ATOM 358 CE2 PHE A 24 -12.304 7.348 14.929 1.00 2.24 C ATOM 359 CZ PHE A 24 -12.387 8.665 14.464 1.00 2.41 C ATOM 0 H PHE A 24 -10.060 6.763 17.400 1.00 2.29 H new ATOM 0 HA PHE A 24 -7.138 7.005 17.164 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -7.809 7.271 14.761 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -8.612 5.892 15.484 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -9.088 9.490 14.580 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -10.996 5.785 15.624 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -11.291 10.453 13.976 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -13.199 6.752 15.026 1.00 2.24 H new ATOM 0 HZ PHE A 24 -13.347 9.086 14.203 1.00 2.41 H new ATOM 369 N PHE A 25 -6.693 9.429 16.921 1.00 2.09 N ATOM 370 CA PHE A 25 -6.442 10.896 16.971 1.00 2.06 C ATOM 371 C PHE A 25 -6.711 11.536 15.606 1.00 1.84 C ATOM 372 O PHE A 25 -7.458 12.489 15.497 1.00 1.94 O ATOM 373 CB PHE A 25 -4.971 11.037 17.364 1.00 2.36 C ATOM 374 CG PHE A 25 -4.786 10.521 18.772 1.00 2.71 C ATOM 375 CD1 PHE A 25 -5.471 11.127 19.832 1.00 3.31 C ATOM 376 CD2 PHE A 25 -3.940 9.432 19.017 1.00 3.27 C ATOM 377 CE1 PHE A 25 -5.308 10.647 21.137 1.00 4.18 C ATOM 378 CE2 PHE A 25 -3.779 8.951 20.322 1.00 4.14 C ATOM 379 CZ PHE A 25 -4.463 9.559 21.382 1.00 4.50 C ATOM 0 H PHE A 25 -5.856 8.848 16.875 1.00 2.09 H new ATOM 0 HA PHE A 25 -7.098 11.400 17.680 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -4.341 10.477 16.672 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.663 12.081 17.302 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -6.125 11.965 19.643 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -3.412 8.963 18.200 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -5.835 11.117 21.955 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -3.127 8.111 20.511 1.00 4.14 H new ATOM 0 HZ PHE A 25 -4.338 9.188 22.389 1.00 4.50 H new ATOM 389 N TYR A 26 -6.104 11.018 14.562 1.00 1.73 N ATOM 390 CA TYR A 26 -6.311 11.590 13.189 1.00 1.67 C ATOM 391 C TYR A 26 -6.109 13.113 13.201 1.00 1.87 C ATOM 392 O TYR A 26 -6.847 13.854 12.581 1.00 2.01 O ATOM 393 CB TYR A 26 -7.756 11.238 12.820 1.00 1.64 C ATOM 394 CG TYR A 26 -7.943 11.369 11.326 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.604 10.303 10.484 1.00 1.89 C ATOM 396 CD2 TYR A 26 -8.451 12.555 10.783 1.00 2.15 C ATOM 397 CE1 TYR A 26 -7.772 10.423 9.099 1.00 2.02 C ATOM 398 CE2 TYR A 26 -8.618 12.676 9.398 1.00 2.38 C ATOM 399 CZ TYR A 26 -8.279 11.610 8.556 1.00 2.05 C ATOM 400 OH TYR A 26 -8.442 11.730 7.191 1.00 2.39 O ATOM 0 H TYR A 26 -5.471 10.219 14.602 1.00 1.73 H new ATOM 0 HA TYR A 26 -5.599 11.188 12.469 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -7.986 10.221 13.138 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -8.447 11.899 13.343 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -7.213 9.388 10.903 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -8.714 13.377 11.432 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -7.511 9.600 8.450 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -9.008 13.592 8.979 1.00 2.38 H new ATOM 0 HH TYR A 26 -9.346 12.054 6.997 1.00 2.39 H new ATOM 410 N THR A 27 -5.117 13.577 13.920 1.00 2.11 N ATOM 411 CA THR A 27 -4.861 15.044 14.000 1.00 2.44 C ATOM 412 C THR A 27 -4.170 15.538 12.714 1.00 2.63 C ATOM 413 O THR A 27 -3.289 14.875 12.203 1.00 2.92 O ATOM 414 CB THR A 27 -3.935 15.218 15.214 1.00 2.86 C ATOM 415 OG1 THR A 27 -4.618 14.801 16.387 1.00 3.33 O ATOM 416 CG2 THR A 27 -3.521 16.686 15.362 1.00 3.59 C ATOM 0 H THR A 27 -4.472 12.998 14.457 1.00 2.11 H new ATOM 0 HA THR A 27 -5.781 15.619 14.103 1.00 2.44 H new ATOM 0 HB THR A 27 -3.041 14.612 15.068 1.00 2.86 H new ATOM 0 HG1 THR A 27 -4.030 14.909 17.164 1.00 3.33 H new ATOM 0 HG21 THR A 27 -2.865 16.794 16.226 1.00 3.59 H new ATOM 0 HG22 THR A 27 -2.994 17.008 14.464 1.00 3.59 H new ATOM 0 HG23 THR A 27 -4.409 17.302 15.501 1.00 3.59 H new ATOM 424 N PRO A 28 -4.579 16.697 12.231 1.00 2.83 N ATOM 425 CA PRO A 28 -3.961 17.255 11.005 1.00 3.27 C ATOM 426 C PRO A 28 -2.578 17.814 11.335 1.00 3.39 C ATOM 427 O PRO A 28 -2.032 17.548 12.390 1.00 3.34 O ATOM 428 CB PRO A 28 -4.913 18.373 10.592 1.00 3.69 C ATOM 429 CG PRO A 28 -5.607 18.782 11.852 1.00 3.60 C ATOM 430 CD PRO A 28 -5.630 17.582 12.764 1.00 3.06 C ATOM 0 HA PRO A 28 -3.822 16.517 10.215 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -4.370 19.210 10.152 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -5.626 18.027 9.844 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -5.085 19.614 12.325 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -6.621 19.122 11.639 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -5.426 17.864 13.797 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -6.604 17.093 12.753 1.00 3.06 H new ATOM 438 N LYS A 29 -2.007 18.583 10.447 1.00 3.87 N ATOM 439 CA LYS A 29 -0.656 19.162 10.706 1.00 4.17 C ATOM 440 C LYS A 29 -0.732 20.376 11.646 1.00 3.92 C ATOM 441 O LYS A 29 -0.198 21.426 11.347 1.00 4.24 O ATOM 442 CB LYS A 29 -0.127 19.575 9.333 1.00 4.89 C ATOM 443 CG LYS A 29 0.264 18.324 8.545 1.00 5.31 C ATOM 444 CD LYS A 29 0.782 18.729 7.164 1.00 6.11 C ATOM 445 CE LYS A 29 2.079 19.530 7.315 1.00 6.67 C ATOM 446 NZ LYS A 29 2.885 19.188 6.110 1.00 7.38 N ATOM 0 H LYS A 29 -2.420 18.836 9.549 1.00 3.87 H new ATOM 0 HA LYS A 29 -0.004 18.442 11.200 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -0.888 20.137 8.791 1.00 4.89 H new ATOM 0 HB3 LYS A 29 0.735 20.232 9.445 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.031 17.768 9.084 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -0.596 17.663 8.442 1.00 5.31 H new ATOM 0 HD2 LYS A 29 0.960 17.841 6.557 1.00 6.11 H new ATOM 0 HD3 LYS A 29 0.033 19.326 6.644 1.00 6.11 H new ATOM 0 HE2 LYS A 29 1.878 20.600 7.365 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.605 19.261 8.231 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 3.790 19.699 6.141 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 3.066 18.164 6.093 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 2.362 19.462 5.254 1.00 7.38 H new ATOM 460 N THR A 30 -1.364 20.226 12.791 1.00 3.73 N ATOM 461 CA THR A 30 -1.467 21.334 13.792 1.00 3.92 C ATOM 462 C THR A 30 -1.736 22.704 13.144 1.00 4.29 C ATOM 463 O THR A 30 -0.997 23.649 13.353 1.00 4.57 O ATOM 464 CB THR A 30 -0.119 21.321 14.504 1.00 3.99 C ATOM 465 OG1 THR A 30 0.931 21.405 13.552 1.00 4.20 O ATOM 466 CG2 THR A 30 0.020 20.028 15.308 1.00 4.44 C ATOM 0 H THR A 30 -1.822 19.360 13.076 1.00 3.73 H new ATOM 0 HA THR A 30 -2.310 21.181 14.466 1.00 3.92 H new ATOM 0 HB THR A 30 -0.060 22.177 15.177 1.00 3.99 H new ATOM 0 HG1 THR A 30 0.628 21.920 12.775 1.00 4.20 H new ATOM 0 HG21 THR A 30 0.984 20.018 15.817 1.00 4.44 H new ATOM 0 HG22 THR A 30 -0.781 19.970 16.045 1.00 4.44 H new ATOM 0 HG23 THR A 30 -0.044 19.173 14.635 1.00 4.44 H new ATOM 474 N ARG A 31 -2.784 22.819 12.366 1.00 4.63 N ATOM 475 CA ARG A 31 -3.094 24.125 11.715 1.00 5.24 C ATOM 476 C ARG A 31 -3.714 25.097 12.722 1.00 5.26 C ATOM 477 O ARG A 31 -4.629 24.754 13.447 1.00 5.68 O ATOM 478 CB ARG A 31 -4.092 23.802 10.601 1.00 5.68 C ATOM 479 CG ARG A 31 -3.381 23.029 9.486 1.00 6.06 C ATOM 480 CD ARG A 31 -4.367 22.721 8.347 1.00 6.74 C ATOM 481 NE ARG A 31 -4.958 24.038 7.945 1.00 7.24 N ATOM 482 CZ ARG A 31 -4.204 24.972 7.423 1.00 8.20 C ATOM 483 NH1 ARG A 31 -3.440 24.701 6.402 1.00 8.74 N ATOM 484 NH2 ARG A 31 -4.214 26.175 7.931 1.00 8.82 N ATOM 0 H ARG A 31 -3.437 22.064 12.155 1.00 4.63 H new ATOM 0 HA ARG A 31 -2.194 24.603 11.327 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -4.918 23.211 10.998 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -4.520 24.722 10.204 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -2.543 23.613 9.105 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -2.969 22.101 9.882 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -3.858 22.249 7.507 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -5.142 22.030 8.678 1.00 6.74 H new ATOM 0 HE ARG A 31 -5.955 24.208 8.079 1.00 7.24 H new ATOM 0 HH11 ARG A 31 -3.429 23.760 6.009 1.00 8.74 H new ATOM 0 HH12 ARG A 31 -2.853 25.430 5.996 1.00 8.74 H new ATOM 0 HH21 ARG A 31 -4.808 26.385 8.733 1.00 8.82 H new ATOM 0 HH22 ARG A 31 -3.627 26.905 7.526 1.00 8.82 H new ATOM 498 N ARG A 32 -3.221 26.310 12.767 1.00 5.15 N ATOM 499 CA ARG A 32 -3.771 27.315 13.716 1.00 5.44 C ATOM 500 C ARG A 32 -4.661 28.313 12.970 1.00 5.23 C ATOM 501 O ARG A 32 -4.184 29.106 12.183 1.00 5.46 O ATOM 502 CB ARG A 32 -2.545 28.022 14.293 1.00 5.71 C ATOM 503 CG ARG A 32 -1.765 27.050 15.180 1.00 6.10 C ATOM 504 CD ARG A 32 -0.537 27.757 15.758 1.00 6.55 C ATOM 505 NE ARG A 32 0.235 26.690 16.458 1.00 6.95 N ATOM 506 CZ ARG A 32 1.280 27.005 17.171 1.00 7.33 C ATOM 507 NH1 ARG A 32 2.190 27.802 16.681 1.00 7.51 N ATOM 508 NH2 ARG A 32 1.417 26.519 18.374 1.00 7.82 N ATOM 0 H ARG A 32 -2.456 26.645 12.181 1.00 5.15 H new ATOM 0 HA ARG A 32 -4.385 26.859 14.493 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -1.908 28.385 13.486 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -2.853 28.892 14.872 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -2.402 26.687 15.987 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -1.457 26.180 14.600 1.00 6.10 H new ATOM 0 HD2 ARG A 32 0.057 28.221 14.971 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -0.827 28.550 16.447 1.00 6.55 H new ATOM 0 HE ARG A 32 -0.054 25.715 16.379 1.00 6.95 H new ATOM 0 HH11 ARG A 32 2.084 28.179 15.739 1.00 7.51 H new ATOM 0 HH12 ARG A 32 3.007 28.048 17.240 1.00 7.51 H new ATOM 0 HH21 ARG A 32 0.707 25.894 18.755 1.00 7.82 H new ATOM 0 HH22 ARG A 32 2.234 26.764 18.933 1.00 7.82 H new ATOM 522 N TYR A 33 -5.947 28.282 13.217 1.00 5.08 N ATOM 523 CA TYR A 33 -6.872 29.228 12.524 1.00 5.04 C ATOM 524 C TYR A 33 -8.114 29.488 13.396 1.00 5.16 C ATOM 525 O TYR A 33 -8.571 28.598 14.086 1.00 5.30 O ATOM 526 CB TYR A 33 -7.267 28.519 11.225 1.00 5.17 C ATOM 527 CG TYR A 33 -6.564 29.163 10.051 1.00 5.45 C ATOM 528 CD1 TYR A 33 -5.264 28.771 9.710 1.00 5.86 C ATOM 529 CD2 TYR A 33 -7.214 30.153 9.305 1.00 5.78 C ATOM 530 CE1 TYR A 33 -4.614 29.369 8.624 1.00 6.49 C ATOM 531 CE2 TYR A 33 -6.564 30.751 8.218 1.00 6.42 C ATOM 532 CZ TYR A 33 -5.264 30.359 7.878 1.00 6.74 C ATOM 533 OH TYR A 33 -4.622 30.949 6.808 1.00 7.61 O ATOM 0 H TYR A 33 -6.396 27.640 13.870 1.00 5.08 H new ATOM 0 HA TYR A 33 -6.407 30.196 12.334 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -7.004 27.463 11.283 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -8.347 28.571 11.086 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -4.762 28.007 10.285 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -8.217 30.456 9.568 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -3.611 29.066 8.362 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -7.066 31.515 7.642 1.00 6.42 H new ATOM 0 HH TYR A 33 -5.213 31.615 6.398 1.00 7.61 H new ATOM 543 N PRO A 34 -8.624 30.702 13.346 1.00 5.49 N ATOM 544 CA PRO A 34 -9.813 31.048 14.152 1.00 5.92 C ATOM 545 C PRO A 34 -11.105 30.668 13.414 1.00 5.57 C ATOM 546 O PRO A 34 -11.805 31.519 12.897 1.00 5.81 O ATOM 547 CB PRO A 34 -9.705 32.562 14.305 1.00 6.70 C ATOM 548 CG PRO A 34 -8.897 33.036 13.131 1.00 6.61 C ATOM 549 CD PRO A 34 -8.153 31.852 12.559 1.00 5.90 C ATOM 0 HA PRO A 34 -9.848 30.522 15.106 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -10.692 33.025 14.313 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -9.221 32.826 15.245 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -9.547 33.477 12.376 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -8.196 33.812 13.440 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -8.370 31.722 11.499 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -7.074 31.980 12.650 1.00 5.90 H new ATOM 557 N GLY A 35 -11.431 29.398 13.371 1.00 5.33 N ATOM 558 CA GLY A 35 -12.684 28.968 12.678 1.00 5.19 C ATOM 559 C GLY A 35 -12.349 28.092 11.467 1.00 4.76 C ATOM 560 O GLY A 35 -12.350 28.554 10.341 1.00 4.88 O ATOM 0 H GLY A 35 -10.884 28.643 13.785 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -13.319 28.415 13.370 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -13.249 29.843 12.357 1.00 5.19 H new ATOM 564 N ASP A 36 -12.069 26.831 11.689 1.00 4.69 N ATOM 565 CA ASP A 36 -11.742 25.920 10.549 1.00 4.67 C ATOM 566 C ASP A 36 -13.030 25.476 9.845 1.00 4.10 C ATOM 567 O ASP A 36 -13.874 24.826 10.432 1.00 4.44 O ATOM 568 CB ASP A 36 -11.043 24.717 11.184 1.00 5.56 C ATOM 569 CG ASP A 36 -9.735 25.168 11.837 1.00 6.13 C ATOM 570 OD1 ASP A 36 -8.984 25.874 11.187 1.00 6.62 O ATOM 571 OD2 ASP A 36 -9.508 24.798 12.978 1.00 6.33 O ATOM 0 H ASP A 36 -12.053 26.394 12.610 1.00 4.69 H new ATOM 0 HA ASP A 36 -11.116 26.406 9.801 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -11.693 24.257 11.928 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -10.841 23.960 10.426 1.00 5.56 H new ATOM 576 N VAL A 37 -13.181 25.822 8.592 1.00 3.72 N ATOM 577 CA VAL A 37 -14.406 25.426 7.836 1.00 3.62 C ATOM 578 C VAL A 37 -14.377 23.920 7.542 1.00 2.97 C ATOM 579 O VAL A 37 -15.385 23.243 7.615 1.00 3.19 O ATOM 580 CB VAL A 37 -14.363 26.250 6.540 1.00 4.22 C ATOM 581 CG1 VAL A 37 -15.528 25.857 5.616 1.00 4.61 C ATOM 582 CG2 VAL A 37 -14.459 27.740 6.890 1.00 4.89 C ATOM 0 H VAL A 37 -12.503 26.365 8.057 1.00 3.72 H new ATOM 0 HA VAL A 37 -15.322 25.616 8.395 1.00 3.62 H new ATOM 0 HB VAL A 37 -13.426 26.051 6.020 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -15.484 26.450 4.702 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -15.453 24.799 5.366 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -16.474 26.044 6.124 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -14.429 28.331 5.975 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -15.395 27.931 7.415 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -13.621 28.018 7.529 1.00 4.89 H new ATOM 592 N LYS A 38 -13.226 23.399 7.205 1.00 2.51 N ATOM 593 CA LYS A 38 -13.110 21.941 6.894 1.00 2.08 C ATOM 594 C LYS A 38 -11.749 21.407 7.347 1.00 1.89 C ATOM 595 O LYS A 38 -10.811 22.158 7.541 1.00 2.21 O ATOM 596 CB LYS A 38 -13.234 21.840 5.372 1.00 2.37 C ATOM 597 CG LYS A 38 -14.666 22.162 4.934 1.00 2.95 C ATOM 598 CD LYS A 38 -14.767 22.055 3.409 1.00 3.66 C ATOM 599 CE LYS A 38 -16.227 22.234 2.977 1.00 4.47 C ATOM 600 NZ LYS A 38 -16.198 22.371 1.487 1.00 5.23 N ATOM 0 H LYS A 38 -12.355 23.924 7.131 1.00 2.51 H new ATOM 0 HA LYS A 38 -13.873 21.356 7.407 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -12.537 22.530 4.897 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.963 20.837 5.044 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -15.366 21.472 5.405 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -14.940 23.166 5.258 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -14.142 22.814 2.939 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -14.395 21.086 3.077 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -16.832 21.379 3.279 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -16.667 23.116 3.442 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -17.167 22.496 1.131 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -15.623 23.198 1.225 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -15.783 21.514 1.068 1.00 5.23 H new ATOM 614 N ARG A 39 -11.639 20.113 7.519 1.00 1.82 N ATOM 615 CA ARG A 39 -10.346 19.516 7.962 1.00 2.18 C ATOM 616 C ARG A 39 -9.298 19.647 6.857 1.00 2.05 C ATOM 617 O ARG A 39 -8.140 19.920 7.114 1.00 2.60 O ATOM 618 CB ARG A 39 -10.647 18.036 8.220 1.00 2.64 C ATOM 619 CG ARG A 39 -11.527 17.884 9.463 1.00 3.18 C ATOM 620 CD ARG A 39 -11.825 16.398 9.687 1.00 3.80 C ATOM 621 NE ARG A 39 -12.555 16.329 10.986 1.00 4.27 N ATOM 622 CZ ARG A 39 -12.836 15.168 11.512 1.00 4.66 C ATOM 623 NH1 ARG A 39 -11.879 14.415 11.984 1.00 4.95 N ATOM 624 NH2 ARG A 39 -14.074 14.757 11.564 1.00 5.15 N ATOM 0 H ARG A 39 -12.394 19.443 7.370 1.00 1.82 H new ATOM 0 HA ARG A 39 -9.953 20.015 8.848 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -11.149 17.603 7.355 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.716 17.486 8.356 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -11.023 18.302 10.334 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -12.456 18.439 9.336 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -12.429 15.992 8.875 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -10.905 15.814 9.722 1.00 3.80 H new ATOM 0 HE ARG A 39 -12.834 17.187 11.462 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -10.911 14.734 11.942 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -12.099 13.508 12.395 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -14.822 15.343 11.193 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -14.293 13.850 11.975 1.00 5.15 H new ATOM 638 N GLY A 40 -9.701 19.444 5.632 1.00 1.61 N ATOM 639 CA GLY A 40 -8.743 19.542 4.493 1.00 1.60 C ATOM 640 C GLY A 40 -8.743 18.219 3.728 1.00 1.44 C ATOM 641 O GLY A 40 -8.916 18.189 2.524 1.00 1.40 O ATOM 0 H GLY A 40 -10.659 19.213 5.369 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.028 20.360 3.831 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.741 19.764 4.861 1.00 1.60 H new ATOM 645 N ILE A 41 -8.563 17.125 4.424 1.00 1.46 N ATOM 646 CA ILE A 41 -8.565 15.792 3.746 1.00 1.41 C ATOM 647 C ILE A 41 -9.944 15.540 3.125 1.00 1.15 C ATOM 648 O ILE A 41 -10.056 15.020 2.030 1.00 1.07 O ATOM 649 CB ILE A 41 -8.253 14.775 4.859 1.00 1.67 C ATOM 650 CG1 ILE A 41 -6.798 14.952 5.308 1.00 2.11 C ATOM 651 CG2 ILE A 41 -8.454 13.340 4.350 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.537 14.098 6.550 1.00 2.49 C ATOM 0 H ILE A 41 -8.415 17.097 5.433 1.00 1.46 H new ATOM 0 HA ILE A 41 -7.837 15.722 2.938 1.00 1.41 H new ATOM 0 HB ILE A 41 -8.930 14.949 5.696 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -6.121 14.661 4.505 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -6.599 16.001 5.527 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -8.229 12.635 5.150 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -9.488 13.209 4.031 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -7.788 13.156 3.507 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -5.502 14.225 6.868 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -7.204 14.410 7.353 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -6.718 13.049 6.315 1.00 2.49 H new ATOM 664 N VAL A 42 -10.987 15.910 3.820 1.00 1.09 N ATOM 665 CA VAL A 42 -12.364 15.702 3.279 1.00 0.95 C ATOM 666 C VAL A 42 -12.549 16.505 1.986 1.00 0.76 C ATOM 667 O VAL A 42 -13.165 16.044 1.043 1.00 0.70 O ATOM 668 CB VAL A 42 -13.315 16.182 4.385 1.00 1.06 C ATOM 669 CG1 VAL A 42 -13.110 17.676 4.656 1.00 1.33 C ATOM 670 CG2 VAL A 42 -14.762 15.942 3.946 1.00 1.72 C ATOM 0 H VAL A 42 -10.946 16.348 4.740 1.00 1.09 H new ATOM 0 HA VAL A 42 -12.558 14.660 3.024 1.00 0.95 H new ATOM 0 HB VAL A 42 -13.104 15.626 5.298 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -13.792 18.000 5.442 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -12.082 17.851 4.972 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -13.311 18.242 3.746 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -15.441 16.281 4.728 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -14.960 16.496 3.028 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -14.917 14.878 3.768 1.00 1.72 H new ATOM 680 N GLU A 43 -12.014 17.698 1.938 1.00 0.80 N ATOM 681 CA GLU A 43 -12.145 18.537 0.708 1.00 0.81 C ATOM 682 C GLU A 43 -11.518 17.824 -0.491 1.00 0.77 C ATOM 683 O GLU A 43 -12.050 17.845 -1.585 1.00 0.77 O ATOM 684 CB GLU A 43 -11.362 19.817 1.010 1.00 1.09 C ATOM 685 CG GLU A 43 -12.151 20.699 1.982 1.00 1.81 C ATOM 686 CD GLU A 43 -11.358 21.981 2.286 1.00 2.31 C ATOM 687 OE1 GLU A 43 -10.178 22.026 1.971 1.00 2.70 O ATOM 688 OE2 GLU A 43 -11.947 22.901 2.824 1.00 2.92 O ATOM 0 H GLU A 43 -11.490 18.129 2.700 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.189 18.735 0.464 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -10.392 19.567 1.439 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -11.170 20.362 0.086 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -13.120 20.953 1.552 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.346 20.154 2.905 1.00 1.81 H new ATOM 695 N GLN A 44 -10.387 17.201 -0.287 1.00 0.82 N ATOM 696 CA GLN A 44 -9.707 16.486 -1.409 1.00 0.88 C ATOM 697 C GLN A 44 -10.524 15.265 -1.841 1.00 0.72 C ATOM 698 O GLN A 44 -10.631 14.966 -3.015 1.00 0.77 O ATOM 699 CB GLN A 44 -8.346 16.057 -0.851 1.00 1.02 C ATOM 700 CG GLN A 44 -7.537 15.367 -1.953 1.00 1.35 C ATOM 701 CD GLN A 44 -6.177 14.936 -1.401 1.00 1.58 C ATOM 702 OE1 GLN A 44 -6.105 14.190 -0.445 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.088 15.381 -1.966 1.00 2.25 N ATOM 0 H GLN A 44 -9.903 17.156 0.610 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.601 17.119 -2.290 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.804 16.926 -0.477 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.484 15.380 -0.008 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.080 14.499 -2.327 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.400 16.045 -2.796 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.149 16.007 -2.769 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.176 15.102 -1.605 1.00 2.25 H new ATOM 712 N CYS A 45 -11.087 14.551 -0.898 1.00 0.61 N ATOM 713 CA CYS A 45 -11.885 13.336 -1.249 1.00 0.57 C ATOM 714 C CYS A 45 -13.276 13.732 -1.759 1.00 0.57 C ATOM 715 O CYS A 45 -13.888 13.016 -2.529 1.00 0.88 O ATOM 716 CB CYS A 45 -12.005 12.534 0.055 1.00 0.65 C ATOM 717 SG CYS A 45 -10.362 12.130 0.726 1.00 0.80 S ATOM 0 H CYS A 45 -11.028 14.757 0.099 1.00 0.61 H new ATOM 0 HA CYS A 45 -11.409 12.758 -2.041 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -12.570 13.109 0.789 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.563 11.616 -0.129 1.00 0.65 H new ATOM 722 N CYS A 46 -13.779 14.860 -1.329 1.00 0.61 N ATOM 723 CA CYS A 46 -15.139 15.302 -1.779 1.00 0.71 C ATOM 724 C CYS A 46 -15.188 15.468 -3.307 1.00 0.74 C ATOM 725 O CYS A 46 -16.085 14.967 -3.959 1.00 0.85 O ATOM 726 CB CYS A 46 -15.377 16.652 -1.085 1.00 0.81 C ATOM 727 SG CYS A 46 -16.641 16.490 0.210 1.00 1.17 S ATOM 0 H CYS A 46 -13.309 15.497 -0.685 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.903 14.568 -1.523 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.445 17.012 -0.649 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -15.693 17.394 -1.819 1.00 0.81 H new ATOM 732 N THR A 47 -14.244 16.177 -3.878 1.00 0.72 N ATOM 733 CA THR A 47 -14.253 16.387 -5.363 1.00 0.83 C ATOM 734 C THR A 47 -13.794 15.127 -6.103 1.00 0.77 C ATOM 735 O THR A 47 -14.335 14.775 -7.135 1.00 0.89 O ATOM 736 CB THR A 47 -13.269 17.532 -5.610 1.00 0.92 C ATOM 737 OG1 THR A 47 -12.021 17.220 -5.008 1.00 1.23 O ATOM 738 CG2 THR A 47 -13.823 18.823 -5.008 1.00 1.59 C ATOM 0 H THR A 47 -13.469 16.619 -3.383 1.00 0.72 H new ATOM 0 HA THR A 47 -15.255 16.613 -5.728 1.00 0.83 H new ATOM 0 HB THR A 47 -13.130 17.667 -6.683 1.00 0.92 H new ATOM 0 HG1 THR A 47 -11.389 17.952 -5.167 1.00 1.23 H new ATOM 0 HG21 THR A 47 -13.121 19.638 -5.185 1.00 1.59 H new ATOM 0 HG22 THR A 47 -14.779 19.061 -5.474 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.965 18.693 -3.935 1.00 1.59 H new ATOM 746 N SER A 48 -12.799 14.452 -5.590 1.00 0.65 N ATOM 747 CA SER A 48 -12.298 13.217 -6.265 1.00 0.67 C ATOM 748 C SER A 48 -12.116 12.096 -5.244 1.00 0.57 C ATOM 749 O SER A 48 -11.906 12.343 -4.075 1.00 0.52 O ATOM 750 CB SER A 48 -10.953 13.612 -6.876 1.00 0.77 C ATOM 751 OG SER A 48 -11.173 14.523 -7.946 1.00 1.19 O ATOM 0 H SER A 48 -12.310 14.703 -4.731 1.00 0.65 H new ATOM 0 HA SER A 48 -12.993 12.849 -7.020 1.00 0.67 H new ATOM 0 HB2 SER A 48 -10.317 14.070 -6.118 1.00 0.77 H new ATOM 0 HB3 SER A 48 -10.431 12.726 -7.238 1.00 0.77 H new ATOM 0 HG SER A 48 -10.313 14.780 -8.339 1.00 1.19 H new ATOM 757 N ILE A 49 -12.198 10.866 -5.679 1.00 0.67 N ATOM 758 CA ILE A 49 -12.034 9.719 -4.732 1.00 0.66 C ATOM 759 C ILE A 49 -10.580 9.640 -4.251 1.00 0.64 C ATOM 760 O ILE A 49 -9.656 9.631 -5.041 1.00 0.74 O ATOM 761 CB ILE A 49 -12.404 8.474 -5.548 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.854 8.596 -6.033 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.267 7.222 -4.677 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.154 7.506 -7.066 1.00 0.99 C ATOM 0 H ILE A 49 -12.372 10.604 -6.649 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.657 9.820 -3.844 1.00 0.66 H new ATOM 0 HB ILE A 49 -11.734 8.394 -6.404 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.537 8.506 -5.189 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -14.018 9.580 -6.472 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.531 6.341 -5.262 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.238 7.132 -4.329 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.934 7.301 -3.819 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.186 7.600 -7.405 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.481 7.616 -7.916 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.009 6.525 -6.613 1.00 0.99 H new ATOM 776 N CYS A 50 -10.378 9.580 -2.958 1.00 0.63 N ATOM 777 CA CYS A 50 -8.989 9.498 -2.413 1.00 0.71 C ATOM 778 C CYS A 50 -8.473 8.060 -2.503 1.00 0.76 C ATOM 779 O CYS A 50 -9.240 7.116 -2.493 1.00 0.85 O ATOM 780 CB CYS A 50 -9.105 9.938 -0.953 1.00 0.74 C ATOM 781 SG CYS A 50 -9.189 11.744 -0.877 1.00 0.90 S ATOM 0 H CYS A 50 -11.117 9.584 -2.255 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.290 10.123 -2.969 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -9.995 9.502 -0.499 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.248 9.578 -0.384 1.00 0.74 H new ATOM 786 N SER A 51 -7.178 7.889 -2.597 1.00 0.79 N ATOM 787 CA SER A 51 -6.605 6.513 -2.695 1.00 0.89 C ATOM 788 C SER A 51 -6.529 5.861 -1.310 1.00 0.76 C ATOM 789 O SER A 51 -6.493 6.533 -0.296 1.00 0.66 O ATOM 790 CB SER A 51 -5.205 6.708 -3.270 1.00 1.04 C ATOM 791 OG SER A 51 -4.386 7.348 -2.301 1.00 1.01 O ATOM 0 H SER A 51 -6.493 8.644 -2.610 1.00 0.79 H new ATOM 0 HA SER A 51 -7.217 5.859 -3.316 1.00 0.89 H new ATOM 0 HB2 SER A 51 -4.776 5.745 -3.548 1.00 1.04 H new ATOM 0 HB3 SER A 51 -5.252 7.309 -4.178 1.00 1.04 H new ATOM 0 HG SER A 51 -4.135 8.239 -2.622 1.00 1.01 H new ATOM 797 N LEU A 52 -6.503 4.554 -1.268 1.00 0.80 N ATOM 798 CA LEU A 52 -6.429 3.833 0.039 1.00 0.76 C ATOM 799 C LEU A 52 -5.157 4.224 0.797 1.00 0.65 C ATOM 800 O LEU A 52 -5.164 4.377 2.004 1.00 0.59 O ATOM 801 CB LEU A 52 -6.397 2.342 -0.327 1.00 0.92 C ATOM 802 CG LEU A 52 -6.320 1.488 0.944 1.00 0.97 C ATOM 803 CD1 LEU A 52 -7.619 1.625 1.741 1.00 1.16 C ATOM 804 CD2 LEU A 52 -6.113 0.022 0.558 1.00 1.25 C ATOM 0 H LEU A 52 -6.530 3.950 -2.090 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.270 4.078 0.687 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.289 2.080 -0.897 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -5.539 2.135 -0.966 1.00 0.92 H new ATOM 0 HG LEU A 52 -5.485 1.829 1.556 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -7.558 1.016 2.643 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -7.768 2.669 2.017 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -8.457 1.288 1.131 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -6.058 -0.587 1.460 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -6.948 -0.314 -0.056 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -5.185 -0.078 -0.005 1.00 1.25 H new ATOM 816 N TYR A 53 -4.065 4.360 0.096 1.00 0.69 N ATOM 817 CA TYR A 53 -2.776 4.713 0.764 1.00 0.69 C ATOM 818 C TYR A 53 -2.886 6.058 1.486 1.00 0.61 C ATOM 819 O TYR A 53 -2.403 6.210 2.594 1.00 0.60 O ATOM 820 CB TYR A 53 -1.758 4.801 -0.366 1.00 0.85 C ATOM 821 CG TYR A 53 -0.385 5.080 0.199 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.454 4.017 0.553 1.00 1.06 C ATOM 823 CD2 TYR A 53 0.047 6.400 0.369 1.00 1.02 C ATOM 824 CE1 TYR A 53 1.725 4.274 1.078 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.318 6.658 0.894 1.00 1.19 C ATOM 826 CZ TYR A 53 2.158 5.595 1.249 1.00 1.25 C ATOM 827 OH TYR A 53 3.411 5.849 1.767 1.00 1.43 O ATOM 0 H TYR A 53 -4.008 4.242 -0.916 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.496 3.977 1.518 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -1.746 3.868 -0.930 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.042 5.590 -1.062 1.00 0.85 H new ATOM 0 HD1 TYR A 53 0.120 2.998 0.421 1.00 1.06 H new ATOM 0 HD2 TYR A 53 -0.601 7.220 0.095 1.00 1.02 H new ATOM 0 HE1 TYR A 53 2.372 3.454 1.351 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.651 7.677 1.025 1.00 1.19 H new ATOM 0 HH TYR A 53 3.554 6.817 1.819 1.00 1.43 H new ATOM 837 N GLN A 54 -3.501 7.036 0.869 1.00 0.62 N ATOM 838 CA GLN A 54 -3.618 8.372 1.530 1.00 0.64 C ATOM 839 C GLN A 54 -4.559 8.297 2.733 1.00 0.52 C ATOM 840 O GLN A 54 -4.282 8.868 3.770 1.00 0.57 O ATOM 841 CB GLN A 54 -4.189 9.309 0.464 1.00 0.77 C ATOM 842 CG GLN A 54 -3.135 9.558 -0.616 1.00 0.95 C ATOM 843 CD GLN A 54 -3.709 10.495 -1.680 1.00 1.21 C ATOM 844 OE1 GLN A 54 -3.858 10.115 -2.824 1.00 1.48 O ATOM 845 NE2 GLN A 54 -4.036 11.714 -1.349 1.00 1.58 N ATOM 0 H GLN A 54 -3.924 6.968 -0.057 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.655 8.721 1.903 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -5.083 8.870 0.020 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.489 10.253 0.918 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -2.241 9.997 -0.173 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.834 8.614 -1.071 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -3.911 12.033 -0.388 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -4.417 12.348 -2.051 1.00 1.58 H new ATOM 854 N LEU A 55 -5.660 7.592 2.613 1.00 0.47 N ATOM 855 CA LEU A 55 -6.604 7.485 3.770 1.00 0.50 C ATOM 856 C LEU A 55 -5.896 6.845 4.964 1.00 0.49 C ATOM 857 O LEU A 55 -5.919 7.359 6.066 1.00 0.58 O ATOM 858 CB LEU A 55 -7.749 6.600 3.277 1.00 0.60 C ATOM 859 CG LEU A 55 -8.569 7.365 2.235 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.633 6.439 1.643 1.00 0.86 C ATOM 861 CD2 LEU A 55 -9.249 8.565 2.900 1.00 0.80 C ATOM 0 H LEU A 55 -5.943 7.090 1.771 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.966 8.458 4.100 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.353 5.682 2.842 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.384 6.308 4.113 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.910 7.716 1.441 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.217 6.983 0.901 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.149 5.585 1.169 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.292 6.088 2.437 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.833 9.110 2.158 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.908 8.215 3.695 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.491 9.225 3.321 1.00 0.80 H new ATOM 873 N GLU A 56 -5.251 5.734 4.735 1.00 0.47 N ATOM 874 CA GLU A 56 -4.507 5.046 5.834 1.00 0.57 C ATOM 875 C GLU A 56 -3.410 5.966 6.381 1.00 0.60 C ATOM 876 O GLU A 56 -3.162 6.020 7.570 1.00 0.71 O ATOM 877 CB GLU A 56 -3.892 3.805 5.180 1.00 0.64 C ATOM 878 CG GLU A 56 -5.001 2.803 4.834 1.00 1.05 C ATOM 879 CD GLU A 56 -4.403 1.550 4.176 1.00 1.42 C ATOM 880 OE1 GLU A 56 -3.226 1.569 3.844 1.00 2.07 O ATOM 881 OE2 GLU A 56 -5.136 0.588 4.017 1.00 1.92 O ATOM 0 H GLU A 56 -5.206 5.269 3.829 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.152 4.785 6.673 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.349 4.088 4.278 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.170 3.345 5.855 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.543 2.524 5.738 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.722 3.267 4.161 1.00 1.05 H new ATOM 888 N ASN A 57 -2.745 6.676 5.505 1.00 0.60 N ATOM 889 CA ASN A 57 -1.642 7.592 5.937 1.00 0.75 C ATOM 890 C ASN A 57 -2.174 8.715 6.840 1.00 0.82 C ATOM 891 O ASN A 57 -1.534 9.097 7.801 1.00 0.93 O ATOM 892 CB ASN A 57 -1.069 8.170 4.636 1.00 0.83 C ATOM 893 CG ASN A 57 0.082 9.130 4.953 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.041 10.288 4.587 1.00 1.69 O ATOM 895 ND2 ASN A 57 1.114 8.693 5.622 1.00 1.93 N ATOM 0 H ASN A 57 -2.920 6.661 4.500 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.887 7.064 6.520 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.715 7.363 3.995 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.850 8.695 4.086 1.00 0.83 H new ATOM 0 HD21 ASN A 57 1.886 9.324 5.838 1.00 1.93 H new ATOM 0 HD22 ASN A 57 1.148 7.721 5.929 1.00 1.93 H new ATOM 902 N TYR A 58 -3.324 9.260 6.531 1.00 0.81 N ATOM 903 CA TYR A 58 -3.872 10.370 7.372 1.00 0.94 C ATOM 904 C TYR A 58 -4.083 9.915 8.816 1.00 0.94 C ATOM 905 O TYR A 58 -3.859 10.669 9.746 1.00 1.06 O ATOM 906 CB TYR A 58 -5.208 10.759 6.740 1.00 0.98 C ATOM 907 CG TYR A 58 -5.022 11.225 5.303 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.897 11.982 4.926 1.00 1.72 C ATOM 909 CD2 TYR A 58 -5.993 10.907 4.346 1.00 1.52 C ATOM 910 CE1 TYR A 58 -3.750 12.409 3.600 1.00 1.87 C ATOM 911 CE2 TYR A 58 -5.843 11.335 3.020 1.00 1.65 C ATOM 912 CZ TYR A 58 -4.722 12.085 2.648 1.00 1.46 C ATOM 913 OH TYR A 58 -4.576 12.505 1.341 1.00 1.68 O ATOM 0 H TYR A 58 -3.905 8.987 5.738 1.00 0.81 H new ATOM 0 HA TYR A 58 -3.180 11.211 7.405 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.886 9.906 6.764 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.673 11.552 7.325 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -3.146 12.234 5.660 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -6.860 10.330 4.631 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.885 12.989 3.313 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -6.594 11.086 2.285 1.00 1.65 H new ATOM 0 HH TYR A 58 -5.329 13.084 1.097 1.00 1.68 H new ATOM 923 N CYS A 59 -4.503 8.694 9.015 1.00 0.86 N ATOM 924 CA CYS A 59 -4.718 8.197 10.407 1.00 0.93 C ATOM 925 C CYS A 59 -3.418 7.604 10.966 1.00 0.96 C ATOM 926 O CYS A 59 -3.338 7.278 12.136 1.00 1.24 O ATOM 927 CB CYS A 59 -5.791 7.114 10.294 1.00 0.92 C ATOM 928 SG CYS A 59 -6.383 6.683 11.951 1.00 1.04 S ATOM 0 H CYS A 59 -4.706 8.020 8.277 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.022 8.998 11.081 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -6.619 7.469 9.680 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.383 6.232 9.800 1.00 0.92 H new ATOM 933 N ASN A 60 -2.398 7.467 10.147 1.00 1.04 N ATOM 934 CA ASN A 60 -1.108 6.902 10.652 1.00 1.11 C ATOM 935 C ASN A 60 -0.421 7.910 11.577 1.00 1.36 C ATOM 936 O ASN A 60 0.762 7.745 11.826 1.00 1.95 O ATOM 937 CB ASN A 60 -0.250 6.641 9.409 1.00 1.58 C ATOM 938 CG ASN A 60 -0.663 5.318 8.752 1.00 1.94 C ATOM 939 OD1 ASN A 60 -1.612 4.682 9.171 1.00 2.08 O ATOM 940 ND2 ASN A 60 0.023 4.869 7.737 1.00 2.56 N ATOM 941 OXT ASN A 60 -1.089 8.830 12.018 1.00 1.82 O ATOM 0 H ASN A 60 -2.405 7.721 9.159 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.262 5.988 11.226 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.366 7.460 8.699 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.804 6.605 9.686 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -0.237 3.986 7.296 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.819 5.401 7.384 1.00 2.56 H new TER 948 ASN A 60