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 Set 1.1: A 51 SER OG : rot 180:sc= -0.0951 USER MOD Set 1.2: A 54 GLN : amide:sc= 0.0567 K(o=-0.038,f=-2.8!) USER MOD Set 2.1: A 44 GLN : amide:sc= 0.973 K(o=2.2,f=-2.4) USER MOD Set 2.2: A 58 TYR OH : rot -75:sc= 1.24 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0159 K(o=-0.016,f=-1.7!) USER MOD Single : A 4 GLN : amide:sc= -0.0875 K(o=-0.088,f=-0.79) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.454 F(o=-1.3,f=-0.45) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.591 X(o=-0.59,f=-0.26) 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 180:sc= -0.186 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -129:sc= -0.0007 (180deg=-0.164) USER MOD Single : A 47 THR OG1 : rot 84:sc= 0.786 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0826 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= -2.4 K(o=-2.4,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -22.912 -2.988 -6.558 1.00 4.65 N ATOM 2 CA PHE A 1 -21.481 -2.590 -6.420 1.00 4.11 C ATOM 3 C PHE A 1 -21.295 -1.135 -6.863 1.00 3.83 C ATOM 4 O PHE A 1 -21.257 -0.838 -8.043 1.00 3.99 O ATOM 5 CB PHE A 1 -20.717 -3.536 -7.347 1.00 4.01 C ATOM 6 CG PHE A 1 -19.236 -3.264 -7.237 1.00 3.74 C ATOM 7 CD1 PHE A 1 -18.637 -2.313 -8.071 1.00 3.61 C ATOM 8 CD2 PHE A 1 -18.464 -3.958 -6.298 1.00 4.02 C ATOM 9 CE1 PHE A 1 -17.265 -2.057 -7.967 1.00 3.71 C ATOM 10 CE2 PHE A 1 -17.092 -3.702 -6.194 1.00 4.07 C ATOM 11 CZ PHE A 1 -16.492 -2.751 -7.029 1.00 3.89 C ATOM 0 H1 PHE A 1 -23.028 -3.976 -6.255 1.00 4.65 H new ATOM 0 H2 PHE A 1 -23.503 -2.372 -5.964 1.00 4.65 H new ATOM 0 H3 PHE A 1 -23.204 -2.894 -7.552 1.00 4.65 H new ATOM 0 HA PHE A 1 -21.129 -2.657 -5.391 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -20.928 -4.572 -7.081 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -21.047 -3.398 -8.377 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -19.233 -1.777 -8.795 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -18.927 -4.691 -5.654 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -16.802 -1.324 -8.611 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -16.496 -4.238 -5.470 1.00 4.07 H new ATOM 0 HZ PHE A 1 -15.433 -2.553 -6.949 1.00 3.89 H new ATOM 23 N VAL A 2 -21.184 -0.232 -5.924 1.00 3.54 N ATOM 24 CA VAL A 2 -21.005 1.198 -6.267 1.00 3.29 C ATOM 25 C VAL A 2 -19.822 1.787 -5.489 1.00 2.82 C ATOM 26 O VAL A 2 -19.405 1.251 -4.479 1.00 2.82 O ATOM 27 CB VAL A 2 -22.321 1.872 -5.867 1.00 3.58 C ATOM 28 CG1 VAL A 2 -23.480 1.249 -6.650 1.00 4.16 C ATOM 29 CG2 VAL A 2 -22.573 1.689 -4.365 1.00 3.64 C ATOM 0 H VAL A 2 -21.211 -0.433 -4.924 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.785 1.347 -7.324 1.00 3.29 H new ATOM 0 HB VAL A 2 -22.253 2.936 -6.095 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -24.414 1.731 -6.362 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -23.314 1.388 -7.718 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -23.538 0.184 -6.427 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -23.511 2.172 -4.092 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -22.631 0.626 -4.133 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -21.756 2.139 -3.801 1.00 3.64 H new ATOM 39 N ASN A 3 -19.285 2.884 -5.953 1.00 2.55 N ATOM 40 CA ASN A 3 -18.131 3.518 -5.249 1.00 2.20 C ATOM 41 C ASN A 3 -18.118 5.020 -5.526 1.00 1.96 C ATOM 42 O ASN A 3 -17.400 5.504 -6.381 1.00 2.06 O ATOM 43 CB ASN A 3 -16.885 2.847 -5.834 1.00 2.31 C ATOM 44 CG ASN A 3 -15.642 3.273 -5.046 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.745 3.828 -3.969 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.458 3.032 -5.542 1.00 3.31 N ATOM 0 H ASN A 3 -19.597 3.371 -6.793 1.00 2.55 H new ATOM 0 HA ASN A 3 -18.183 3.392 -4.168 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -16.995 1.763 -5.798 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -16.773 3.121 -6.883 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -13.623 3.309 -5.026 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.369 2.567 -6.445 1.00 3.31 H new ATOM 53 N GLN A 4 -18.917 5.756 -4.800 1.00 1.80 N ATOM 54 CA GLN A 4 -18.979 7.233 -4.995 1.00 1.63 C ATOM 55 C GLN A 4 -17.848 7.906 -4.214 1.00 1.33 C ATOM 56 O GLN A 4 -16.998 7.245 -3.646 1.00 1.28 O ATOM 57 CB GLN A 4 -20.345 7.651 -4.444 1.00 1.77 C ATOM 58 CG GLN A 4 -21.455 6.933 -5.220 1.00 2.12 C ATOM 59 CD GLN A 4 -21.489 7.442 -6.663 1.00 2.39 C ATOM 60 OE1 GLN A 4 -21.327 8.621 -6.908 1.00 2.69 O ATOM 61 NE2 GLN A 4 -21.698 6.595 -7.634 1.00 2.99 N ATOM 0 H GLN A 4 -19.535 5.393 -4.074 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.863 7.523 -6.039 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -20.411 7.405 -3.384 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.468 8.731 -4.529 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.283 5.857 -5.208 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -22.418 7.107 -4.740 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -21.834 5.605 -7.427 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -21.725 6.923 -8.600 1.00 2.99 H new ATOM 70 N HIS A 5 -17.830 9.212 -4.185 1.00 1.23 N ATOM 71 CA HIS A 5 -16.751 9.936 -3.445 1.00 1.02 C ATOM 72 C HIS A 5 -16.981 9.830 -1.934 1.00 0.99 C ATOM 73 O HIS A 5 -18.104 9.876 -1.466 1.00 1.10 O ATOM 74 CB HIS A 5 -16.868 11.390 -3.903 1.00 1.09 C ATOM 75 CG HIS A 5 -16.430 11.497 -5.338 1.00 1.18 C ATOM 76 ND1 HIS A 5 -17.128 11.426 -6.518 1.00 1.08 N flip ATOM 77 CD2 HIS A 5 -15.106 11.701 -5.692 1.00 1.56 C flip ATOM 78 CE1 HIS A 5 -16.254 11.581 -7.589 1.00 1.19 C flip ATOM 79 NE2 HIS A 5 -15.049 11.744 -7.036 1.00 1.50 N flip ATOM 0 H HIS A 5 -18.517 9.811 -4.642 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.763 9.522 -3.645 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.897 11.734 -3.798 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.251 12.032 -3.274 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -14.272 11.806 -5.014 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -16.497 11.572 -8.641 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -14.190 11.884 -7.568 1.00 1.50 H new ATOM 87 N LEU A 6 -15.926 9.687 -1.171 1.00 0.97 N ATOM 88 CA LEU A 6 -16.074 9.576 0.306 1.00 1.05 C ATOM 89 C LEU A 6 -16.094 10.967 0.944 1.00 1.12 C ATOM 90 O LEU A 6 -15.069 11.596 1.125 1.00 1.57 O ATOM 91 CB LEU A 6 -14.851 8.781 0.766 1.00 1.22 C ATOM 92 CG LEU A 6 -15.005 7.325 0.324 1.00 1.33 C ATOM 93 CD1 LEU A 6 -13.673 6.590 0.484 1.00 1.83 C ATOM 94 CD2 LEU A 6 -16.065 6.647 1.194 1.00 1.84 C ATOM 0 H LEU A 6 -14.966 9.643 -1.513 1.00 0.97 H new ATOM 0 HA LEU A 6 -17.005 9.089 0.595 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.943 9.209 0.341 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -14.753 8.836 1.850 1.00 1.22 H new ATOM 0 HG LEU A 6 -15.308 7.294 -0.723 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -13.789 5.553 0.168 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.914 7.074 -0.131 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -13.365 6.618 1.529 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -16.180 5.608 0.884 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -15.755 6.682 2.238 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -17.016 7.167 1.080 1.00 1.84 H new ATOM 106 N CYS A 7 -17.263 11.446 1.278 1.00 1.04 N ATOM 107 CA CYS A 7 -17.385 12.797 1.902 1.00 1.19 C ATOM 108 C CYS A 7 -18.612 12.831 2.823 1.00 1.16 C ATOM 109 O CYS A 7 -19.360 11.875 2.902 1.00 1.02 O ATOM 110 CB CYS A 7 -17.565 13.754 0.717 1.00 1.38 C ATOM 111 SG CYS A 7 -16.987 15.414 1.160 1.00 1.25 S ATOM 0 H CYS A 7 -18.147 10.955 1.144 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.522 13.064 2.512 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -17.009 13.385 -0.145 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.615 13.792 0.427 1.00 1.38 H new ATOM 116 N GLY A 8 -18.848 13.939 3.481 1.00 1.38 N ATOM 117 CA GLY A 8 -20.054 14.065 4.357 1.00 1.50 C ATOM 118 C GLY A 8 -20.050 12.947 5.407 1.00 1.35 C ATOM 119 O GLY A 8 -19.012 12.591 5.934 1.00 1.29 O ATOM 0 H GLY A 8 -18.253 14.767 3.449 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.058 15.038 4.848 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -20.961 14.008 3.754 1.00 1.50 H new ATOM 123 N SER A 9 -21.196 12.402 5.721 1.00 1.36 N ATOM 124 CA SER A 9 -21.257 11.315 6.749 1.00 1.26 C ATOM 125 C SER A 9 -20.691 10.001 6.200 1.00 1.03 C ATOM 126 O SER A 9 -20.214 9.166 6.947 1.00 0.94 O ATOM 127 CB SER A 9 -22.740 11.164 7.083 1.00 1.43 C ATOM 128 OG SER A 9 -23.125 12.197 7.980 1.00 2.26 O ATOM 0 H SER A 9 -22.094 12.661 5.311 1.00 1.36 H new ATOM 0 HA SER A 9 -20.661 11.560 7.628 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.337 11.215 6.173 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.926 10.188 7.532 1.00 1.43 H new ATOM 0 HG SER A 9 -24.077 12.105 8.196 1.00 2.26 H new ATOM 134 N HIS A 10 -20.744 9.806 4.906 1.00 0.97 N ATOM 135 CA HIS A 10 -20.213 8.536 4.318 1.00 0.82 C ATOM 136 C HIS A 10 -18.713 8.413 4.605 1.00 0.71 C ATOM 137 O HIS A 10 -18.216 7.348 4.917 1.00 0.62 O ATOM 138 CB HIS A 10 -20.471 8.649 2.813 1.00 0.92 C ATOM 139 CG HIS A 10 -20.325 7.295 2.176 1.00 1.35 C ATOM 140 ND1 HIS A 10 -20.940 6.168 2.697 1.00 2.09 N ATOM 141 CD2 HIS A 10 -19.651 6.872 1.057 1.00 2.08 C ATOM 142 CE1 HIS A 10 -20.629 5.131 1.898 1.00 2.63 C ATOM 143 NE2 HIS A 10 -19.846 5.504 0.883 1.00 2.61 N ATOM 0 H HIS A 10 -21.130 10.468 4.233 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.691 7.652 4.741 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -21.472 9.041 2.633 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.768 9.351 2.365 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -19.060 7.504 0.410 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -20.971 4.119 2.058 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -19.471 4.914 0.140 1.00 2.61 H new ATOM 151 N LEU A 11 -17.995 9.502 4.509 1.00 0.85 N ATOM 152 CA LEU A 11 -16.524 9.468 4.784 1.00 0.96 C ATOM 153 C LEU A 11 -16.263 9.011 6.226 1.00 0.88 C ATOM 154 O LEU A 11 -15.341 8.263 6.492 1.00 0.84 O ATOM 155 CB LEU A 11 -16.049 10.913 4.586 1.00 1.26 C ATOM 156 CG LEU A 11 -14.540 11.012 4.841 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.785 10.187 3.796 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.104 12.479 4.748 1.00 2.00 C ATOM 0 H LEU A 11 -18.364 10.417 4.251 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.999 8.772 4.130 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.277 11.243 3.572 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.585 11.576 5.265 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.315 10.626 5.835 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.713 10.260 3.980 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -14.095 9.144 3.863 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -14.009 10.569 2.800 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.032 12.552 4.929 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.331 12.864 3.754 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.639 13.066 5.495 1.00 2.00 H new ATOM 170 N VAL A 12 -17.066 9.468 7.155 1.00 0.95 N ATOM 171 CA VAL A 12 -16.868 9.077 8.587 1.00 0.99 C ATOM 172 C VAL A 12 -17.006 7.560 8.741 1.00 0.79 C ATOM 173 O VAL A 12 -16.171 6.908 9.340 1.00 0.75 O ATOM 174 CB VAL A 12 -17.986 9.808 9.354 1.00 1.19 C ATOM 175 CG1 VAL A 12 -17.977 9.389 10.831 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.781 11.328 9.247 1.00 1.43 C ATOM 0 H VAL A 12 -17.851 10.096 6.984 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.879 9.343 8.960 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.947 9.540 8.916 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -18.772 9.912 11.363 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.138 8.314 10.905 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.015 9.643 11.275 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.574 11.841 9.791 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.815 11.596 9.675 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.808 11.626 8.199 1.00 1.43 H new ATOM 186 N GLU A 13 -18.063 7.003 8.214 1.00 0.74 N ATOM 187 CA GLU A 13 -18.278 5.529 8.333 1.00 0.69 C ATOM 188 C GLU A 13 -17.121 4.760 7.684 1.00 0.52 C ATOM 189 O GLU A 13 -16.658 3.762 8.203 1.00 0.55 O ATOM 190 CB GLU A 13 -19.591 5.249 7.596 1.00 0.81 C ATOM 191 CG GLU A 13 -19.953 3.767 7.746 1.00 1.18 C ATOM 192 CD GLU A 13 -21.269 3.461 7.016 1.00 1.56 C ATOM 193 OE1 GLU A 13 -21.940 4.395 6.602 1.00 2.03 O ATOM 194 OE2 GLU A 13 -21.588 2.290 6.889 1.00 2.23 O ATOM 0 H GLU A 13 -18.790 7.506 7.704 1.00 0.74 H new ATOM 0 HA GLU A 13 -18.321 5.209 9.374 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -20.388 5.872 8.001 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.491 5.505 6.541 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.153 3.148 7.341 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.048 3.514 8.802 1.00 1.18 H new ATOM 201 N ALA A 14 -16.664 5.217 6.548 1.00 0.47 N ATOM 202 CA ALA A 14 -15.546 4.520 5.840 1.00 0.50 C ATOM 203 C ALA A 14 -14.278 4.489 6.703 1.00 0.53 C ATOM 204 O ALA A 14 -13.663 3.453 6.873 1.00 0.60 O ATOM 205 CB ALA A 14 -15.305 5.336 4.567 1.00 0.64 C ATOM 0 H ALA A 14 -17.019 6.049 6.076 1.00 0.47 H new ATOM 0 HA ALA A 14 -15.797 3.482 5.623 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.496 4.884 3.993 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.214 5.348 3.965 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.034 6.357 4.835 1.00 0.64 H new ATOM 211 N LEU A 15 -13.875 5.616 7.237 1.00 0.60 N ATOM 212 CA LEU A 15 -12.635 5.649 8.076 1.00 0.75 C ATOM 213 C LEU A 15 -12.764 4.725 9.292 1.00 0.69 C ATOM 214 O LEU A 15 -11.890 3.923 9.557 1.00 0.76 O ATOM 215 CB LEU A 15 -12.482 7.104 8.524 1.00 0.93 C ATOM 216 CG LEU A 15 -12.101 7.970 7.322 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.167 9.448 7.709 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.677 7.625 6.878 1.00 1.28 C ATOM 0 H LEU A 15 -14.349 6.513 7.129 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.768 5.301 7.515 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.414 7.461 8.962 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.717 7.179 9.297 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.797 7.779 6.505 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -11.895 10.062 6.850 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.180 9.696 8.026 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.473 9.641 8.527 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.404 8.241 6.021 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -9.984 7.815 7.698 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.628 6.573 6.598 1.00 1.28 H new ATOM 230 N TYR A 16 -13.839 4.830 10.031 1.00 0.65 N ATOM 231 CA TYR A 16 -14.011 3.956 11.236 1.00 0.75 C ATOM 232 C TYR A 16 -14.007 2.474 10.847 1.00 0.75 C ATOM 233 O TYR A 16 -13.309 1.675 11.443 1.00 0.87 O ATOM 234 CB TYR A 16 -15.364 4.347 11.838 1.00 0.86 C ATOM 235 CG TYR A 16 -15.162 5.399 12.904 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.946 5.008 14.232 1.00 1.70 C ATOM 237 CD2 TYR A 16 -15.191 6.759 12.572 1.00 1.83 C ATOM 238 CE1 TYR A 16 -14.759 5.975 15.226 1.00 2.32 C ATOM 239 CE2 TYR A 16 -15.003 7.727 13.567 1.00 2.37 C ATOM 240 CZ TYR A 16 -14.787 7.334 14.894 1.00 2.43 C ATOM 241 OH TYR A 16 -14.601 8.288 15.875 1.00 3.19 O ATOM 0 H TYR A 16 -14.604 5.481 9.855 1.00 0.65 H new ATOM 0 HA TYR A 16 -13.194 4.093 11.945 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -16.024 4.728 11.058 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -15.850 3.470 12.266 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.924 3.959 14.489 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -15.358 7.062 11.549 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -14.593 5.672 16.249 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -15.025 8.776 13.311 1.00 2.37 H new ATOM 0 HH TYR A 16 -14.649 9.182 15.476 1.00 3.19 H new ATOM 251 N LEU A 17 -14.786 2.100 9.866 1.00 0.72 N ATOM 252 CA LEU A 17 -14.835 0.666 9.452 1.00 0.88 C ATOM 253 C LEU A 17 -13.523 0.235 8.785 1.00 0.93 C ATOM 254 O LEU A 17 -13.025 -0.848 9.030 1.00 1.11 O ATOM 255 CB LEU A 17 -15.998 0.572 8.468 1.00 0.92 C ATOM 256 CG LEU A 17 -17.266 0.123 9.203 1.00 1.02 C ATOM 257 CD1 LEU A 17 -17.727 1.221 10.172 1.00 1.29 C ATOM 258 CD2 LEU A 17 -18.371 -0.155 8.180 1.00 1.38 C ATOM 0 H LEU A 17 -15.391 2.725 9.333 1.00 0.72 H new ATOM 0 HA LEU A 17 -14.970 0.006 10.309 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -16.165 1.540 7.994 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -15.758 -0.135 7.674 1.00 0.92 H new ATOM 0 HG LEU A 17 -17.052 -0.784 9.769 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -18.628 0.894 10.690 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.940 1.417 10.901 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -17.940 2.133 9.614 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -19.275 -0.475 8.699 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -18.579 0.753 7.614 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -18.046 -0.941 7.498 1.00 1.38 H new ATOM 270 N VAL A 18 -12.962 1.068 7.943 1.00 0.85 N ATOM 271 CA VAL A 18 -11.683 0.695 7.259 1.00 1.03 C ATOM 272 C VAL A 18 -10.518 0.692 8.260 1.00 1.05 C ATOM 273 O VAL A 18 -9.762 -0.259 8.336 1.00 1.22 O ATOM 274 CB VAL A 18 -11.491 1.756 6.172 1.00 1.07 C ATOM 275 CG1 VAL A 18 -10.126 1.586 5.488 1.00 1.30 C ATOM 276 CG2 VAL A 18 -12.607 1.611 5.132 1.00 1.09 C ATOM 0 H VAL A 18 -13.332 1.987 7.700 1.00 0.85 H new ATOM 0 HA VAL A 18 -11.715 -0.308 6.834 1.00 1.03 H new ATOM 0 HB VAL A 18 -11.529 2.745 6.628 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -10.007 2.349 4.718 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -9.333 1.691 6.228 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -10.068 0.598 5.032 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -12.479 2.363 4.353 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -12.563 0.617 4.687 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -13.574 1.750 5.615 1.00 1.09 H new ATOM 286 N CYS A 19 -10.372 1.745 9.023 1.00 0.93 N ATOM 287 CA CYS A 19 -9.256 1.802 10.018 1.00 0.99 C ATOM 288 C CYS A 19 -9.580 0.929 11.233 1.00 1.04 C ATOM 289 O CYS A 19 -8.832 0.034 11.581 1.00 1.27 O ATOM 290 CB CYS A 19 -9.149 3.268 10.424 1.00 0.93 C ATOM 291 SG CYS A 19 -8.709 4.270 8.980 1.00 1.05 S ATOM 0 H CYS A 19 -10.976 2.567 9.001 1.00 0.93 H new ATOM 0 HA CYS A 19 -8.320 1.430 9.601 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.096 3.610 10.841 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -8.396 3.386 11.204 1.00 0.93 H new ATOM 296 N GLY A 20 -10.693 1.181 11.875 1.00 1.09 N ATOM 297 CA GLY A 20 -11.078 0.371 13.064 1.00 1.26 C ATOM 298 C GLY A 20 -10.031 0.533 14.170 1.00 1.30 C ATOM 299 O GLY A 20 -9.894 -0.318 15.029 1.00 1.50 O ATOM 0 H GLY A 20 -11.353 1.917 11.623 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -12.056 0.687 13.428 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -11.166 -0.679 12.786 1.00 1.26 H new ATOM 303 N GLU A 21 -9.288 1.614 14.155 1.00 1.60 N ATOM 304 CA GLU A 21 -8.251 1.825 15.199 1.00 1.74 C ATOM 305 C GLU A 21 -8.228 3.288 15.648 1.00 1.67 C ATOM 306 O GLU A 21 -8.538 4.186 14.889 1.00 1.99 O ATOM 307 CB GLU A 21 -6.932 1.450 14.525 1.00 2.08 C ATOM 308 CG GLU A 21 -6.908 -0.058 14.252 1.00 2.54 C ATOM 309 CD GLU A 21 -5.596 -0.455 13.556 1.00 3.22 C ATOM 310 OE1 GLU A 21 -4.742 0.403 13.384 1.00 3.49 O ATOM 311 OE2 GLU A 21 -5.470 -1.615 13.203 1.00 3.90 O ATOM 0 H GLU A 21 -9.360 2.358 13.461 1.00 1.60 H new ATOM 0 HA GLU A 21 -8.441 1.228 16.091 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.819 2.001 13.591 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -6.093 1.728 15.163 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -7.010 -0.605 15.189 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -7.757 -0.335 13.627 1.00 2.54 H new ATOM 318 N ARG A 22 -7.857 3.527 16.879 1.00 1.74 N ATOM 319 CA ARG A 22 -7.801 4.920 17.400 1.00 1.98 C ATOM 320 C ARG A 22 -6.365 5.468 17.307 1.00 2.07 C ATOM 321 O ARG A 22 -6.023 6.437 17.958 1.00 2.34 O ATOM 322 CB ARG A 22 -8.241 4.799 18.863 1.00 2.24 C ATOM 323 CG ARG A 22 -9.734 4.460 18.923 1.00 2.68 C ATOM 324 CD ARG A 22 -10.131 4.109 20.362 1.00 3.12 C ATOM 325 NE ARG A 22 -10.044 5.391 21.126 1.00 3.76 N ATOM 326 CZ ARG A 22 -10.388 5.436 22.391 1.00 4.38 C ATOM 327 NH1 ARG A 22 -11.333 4.655 22.848 1.00 4.68 N ATOM 328 NH2 ARG A 22 -9.793 6.273 23.197 1.00 5.04 N ATOM 0 H ARG A 22 -7.588 2.807 17.550 1.00 1.74 H new ATOM 0 HA ARG A 22 -8.433 5.605 16.834 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -7.661 4.024 19.365 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -8.048 5.733 19.390 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -10.323 5.307 18.570 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -9.953 3.622 18.261 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -11.139 3.697 20.401 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -9.463 3.357 20.781 1.00 3.12 H new ATOM 0 HE ARG A 22 -9.715 6.237 20.660 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -11.807 4.006 22.220 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -11.596 4.695 23.833 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -9.062 6.890 22.843 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -10.059 6.310 24.181 1.00 5.04 H new ATOM 342 N GLY A 23 -5.521 4.842 16.518 1.00 2.11 N ATOM 343 CA GLY A 23 -4.104 5.303 16.395 1.00 2.42 C ATOM 344 C GLY A 23 -4.029 6.744 15.877 1.00 2.30 C ATOM 345 O GLY A 23 -3.204 7.519 16.326 1.00 2.34 O ATOM 0 H GLY A 23 -5.757 4.027 15.952 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -3.613 5.237 17.366 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -3.562 4.642 15.718 1.00 2.42 H new ATOM 349 N PHE A 24 -4.860 7.108 14.930 1.00 2.29 N ATOM 350 CA PHE A 24 -4.799 8.502 14.387 1.00 2.27 C ATOM 351 C PHE A 24 -5.446 9.498 15.355 1.00 2.05 C ATOM 352 O PHE A 24 -6.548 9.304 15.829 1.00 2.01 O ATOM 353 CB PHE A 24 -5.533 8.474 13.036 1.00 2.47 C ATOM 354 CG PHE A 24 -6.973 8.031 13.193 1.00 2.21 C ATOM 355 CD1 PHE A 24 -7.960 8.960 13.542 1.00 2.54 C ATOM 356 CD2 PHE A 24 -7.328 6.696 12.951 1.00 2.15 C ATOM 357 CE1 PHE A 24 -9.297 8.557 13.654 1.00 2.65 C ATOM 358 CE2 PHE A 24 -8.663 6.293 13.067 1.00 2.24 C ATOM 359 CZ PHE A 24 -9.648 7.223 13.418 1.00 2.41 C ATOM 0 H PHE A 24 -5.571 6.507 14.513 1.00 2.29 H new ATOM 0 HA PHE A 24 -3.767 8.830 14.260 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -5.504 9.466 12.585 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -5.016 7.799 12.354 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -7.690 9.990 13.725 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -6.570 5.978 12.675 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -10.057 9.276 13.923 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -8.933 5.263 12.885 1.00 2.24 H new ATOM 0 HZ PHE A 24 -10.678 6.911 13.507 1.00 2.41 H new ATOM 369 N PHE A 25 -4.744 10.560 15.659 1.00 2.09 N ATOM 370 CA PHE A 25 -5.277 11.587 16.598 1.00 2.06 C ATOM 371 C PHE A 25 -6.274 12.495 15.872 1.00 1.84 C ATOM 372 O PHE A 25 -7.277 12.905 16.423 1.00 1.94 O ATOM 373 CB PHE A 25 -4.057 12.397 17.053 1.00 2.36 C ATOM 374 CG PHE A 25 -3.047 11.481 17.708 1.00 2.71 C ATOM 375 CD1 PHE A 25 -3.413 10.709 18.817 1.00 3.27 C ATOM 376 CD2 PHE A 25 -1.744 11.405 17.201 1.00 3.31 C ATOM 377 CE1 PHE A 25 -2.476 9.859 19.417 1.00 4.14 C ATOM 378 CE2 PHE A 25 -0.807 10.557 17.802 1.00 4.18 C ATOM 379 CZ PHE A 25 -1.172 9.784 18.910 1.00 4.50 C ATOM 0 H PHE A 25 -3.814 10.759 15.291 1.00 2.09 H new ATOM 0 HA PHE A 25 -5.801 11.136 17.441 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -3.604 12.900 16.199 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.365 13.173 17.754 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -4.417 10.769 19.209 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -1.462 12.001 16.346 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -2.758 9.261 20.271 1.00 4.14 H new ATOM 0 HE2 PHE A 25 0.198 10.499 17.411 1.00 4.18 H new ATOM 0 HZ PHE A 25 -0.449 9.130 19.374 1.00 4.50 H new ATOM 389 N TYR A 26 -5.988 12.821 14.633 1.00 1.73 N ATOM 390 CA TYR A 26 -6.889 13.717 13.838 1.00 1.67 C ATOM 391 C TYR A 26 -7.101 15.047 14.573 1.00 1.87 C ATOM 392 O TYR A 26 -8.207 15.546 14.662 1.00 2.01 O ATOM 393 CB TYR A 26 -8.220 12.955 13.687 1.00 1.64 C ATOM 394 CG TYR A 26 -8.613 12.867 12.221 1.00 1.64 C ATOM 395 CD1 TYR A 26 -8.549 14.003 11.401 1.00 1.89 C ATOM 396 CD2 TYR A 26 -9.041 11.644 11.683 1.00 2.15 C ATOM 397 CE1 TYR A 26 -8.911 13.915 10.051 1.00 2.02 C ATOM 398 CE2 TYR A 26 -9.401 11.559 10.333 1.00 2.38 C ATOM 399 CZ TYR A 26 -9.337 12.693 9.518 1.00 2.05 C ATOM 400 OH TYR A 26 -9.692 12.607 8.187 1.00 2.39 O ATOM 0 H TYR A 26 -5.159 12.500 14.133 1.00 1.73 H new ATOM 0 HA TYR A 26 -6.461 13.958 12.865 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -8.123 11.953 14.106 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -9.003 13.462 14.251 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -8.220 14.947 11.811 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -9.093 10.767 12.311 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -8.861 14.791 9.421 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -9.729 10.616 9.921 1.00 2.38 H new ATOM 0 HH TYR A 26 -9.963 11.688 7.979 1.00 2.39 H new ATOM 410 N THR A 27 -6.046 15.618 15.103 1.00 2.11 N ATOM 411 CA THR A 27 -6.178 16.908 15.836 1.00 2.44 C ATOM 412 C THR A 27 -6.283 18.081 14.837 1.00 2.63 C ATOM 413 O THR A 27 -5.662 18.049 13.793 1.00 2.92 O ATOM 414 CB THR A 27 -4.912 17.010 16.708 1.00 2.86 C ATOM 415 OG1 THR A 27 -5.060 18.083 17.626 1.00 3.33 O ATOM 416 CG2 THR A 27 -3.668 17.249 15.842 1.00 3.59 C ATOM 0 H THR A 27 -5.099 15.242 15.057 1.00 2.11 H new ATOM 0 HA THR A 27 -7.079 16.951 16.449 1.00 2.44 H new ATOM 0 HB THR A 27 -4.784 16.071 17.246 1.00 2.86 H new ATOM 0 HG1 THR A 27 -4.257 18.150 18.184 1.00 3.33 H new ATOM 0 HG21 THR A 27 -2.788 17.317 16.481 1.00 3.59 H new ATOM 0 HG22 THR A 27 -3.546 16.421 15.144 1.00 3.59 H new ATOM 0 HG23 THR A 27 -3.785 18.179 15.285 1.00 3.59 H new ATOM 424 N PRO A 28 -7.073 19.079 15.179 1.00 2.83 N ATOM 425 CA PRO A 28 -7.246 20.245 14.273 1.00 3.27 C ATOM 426 C PRO A 28 -5.968 21.092 14.222 1.00 3.39 C ATOM 427 O PRO A 28 -5.230 21.180 15.185 1.00 3.34 O ATOM 428 CB PRO A 28 -8.403 21.021 14.897 1.00 3.69 C ATOM 429 CG PRO A 28 -8.400 20.630 16.340 1.00 3.60 C ATOM 430 CD PRO A 28 -7.865 19.224 16.413 1.00 3.06 C ATOM 0 HA PRO A 28 -7.447 19.956 13.241 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -8.266 22.096 14.779 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -9.350 20.767 14.421 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -7.779 21.310 16.923 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -9.406 20.682 16.756 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -7.251 19.076 17.301 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -8.671 18.492 16.458 1.00 3.06 H new ATOM 438 N LYS A 29 -5.700 21.699 13.093 1.00 3.87 N ATOM 439 CA LYS A 29 -4.465 22.530 12.947 1.00 4.17 C ATOM 440 C LYS A 29 -4.562 23.816 13.775 1.00 3.92 C ATOM 441 O LYS A 29 -3.600 24.241 14.380 1.00 4.24 O ATOM 442 CB LYS A 29 -4.386 22.866 11.456 1.00 4.89 C ATOM 443 CG LYS A 29 -4.090 21.591 10.664 1.00 5.31 C ATOM 444 CD LYS A 29 -4.009 21.919 9.171 1.00 6.11 C ATOM 445 CE LYS A 29 -5.420 22.119 8.611 1.00 6.67 C ATOM 446 NZ LYS A 29 -5.213 22.562 7.204 1.00 7.38 N ATOM 0 H LYS A 29 -6.288 21.654 12.260 1.00 3.87 H new ATOM 0 HA LYS A 29 -3.582 21.999 13.302 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -5.325 23.306 11.121 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -3.606 23.607 11.279 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -3.151 21.151 11.001 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -4.870 20.851 10.842 1.00 5.31 H new ATOM 0 HD2 LYS A 29 -3.415 22.820 9.018 1.00 6.11 H new ATOM 0 HD3 LYS A 29 -3.506 21.112 8.638 1.00 6.11 H new ATOM 0 HE2 LYS A 29 -5.997 21.195 8.654 1.00 6.67 H new ATOM 0 HE3 LYS A 29 -5.970 22.865 9.184 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 -6.135 22.720 6.751 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 -4.667 23.447 7.195 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 -4.692 21.828 6.682 1.00 7.38 H new ATOM 460 N THR A 30 -5.723 24.434 13.796 1.00 3.73 N ATOM 461 CA THR A 30 -5.941 25.709 14.564 1.00 3.92 C ATOM 462 C THR A 30 -5.125 26.856 13.955 1.00 4.29 C ATOM 463 O THR A 30 -5.672 27.827 13.470 1.00 4.57 O ATOM 464 CB THR A 30 -5.506 25.426 16.008 1.00 3.99 C ATOM 465 OG1 THR A 30 -6.039 24.176 16.425 1.00 4.20 O ATOM 466 CG2 THR A 30 -6.021 26.535 16.928 1.00 4.44 C ATOM 0 H THR A 30 -6.550 24.100 13.301 1.00 3.73 H new ATOM 0 HA THR A 30 -6.986 26.018 14.528 1.00 3.92 H new ATOM 0 HB THR A 30 -4.418 25.393 16.059 1.00 3.99 H new ATOM 0 HG1 THR A 30 -5.761 23.993 17.347 1.00 4.20 H new ATOM 0 HG21 THR A 30 -5.710 26.331 17.953 1.00 4.44 H new ATOM 0 HG22 THR A 30 -5.611 27.493 16.608 1.00 4.44 H new ATOM 0 HG23 THR A 30 -7.109 26.572 16.879 1.00 4.44 H new ATOM 474 N ARG A 31 -3.821 26.747 13.974 1.00 4.63 N ATOM 475 CA ARG A 31 -2.944 27.823 13.393 1.00 5.24 C ATOM 476 C ARG A 31 -3.351 29.215 13.933 1.00 5.26 C ATOM 477 O ARG A 31 -3.741 29.341 15.078 1.00 5.68 O ATOM 478 CB ARG A 31 -3.149 27.715 11.876 1.00 5.68 C ATOM 479 CG ARG A 31 -2.708 26.329 11.396 1.00 6.06 C ATOM 480 CD ARG A 31 -1.183 26.218 11.498 1.00 6.74 C ATOM 481 NE ARG A 31 -0.831 24.920 10.846 1.00 7.24 N ATOM 482 CZ ARG A 31 0.421 24.549 10.755 1.00 8.20 C ATOM 483 NH1 ARG A 31 1.266 24.839 11.709 1.00 8.82 N ATOM 484 NH2 ARG A 31 0.828 23.883 9.708 1.00 8.74 N ATOM 0 H ARG A 31 -3.317 25.953 14.370 1.00 4.63 H new ATOM 0 HA ARG A 31 -1.895 27.701 13.664 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -4.197 27.881 11.628 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -2.575 28.488 11.365 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -3.181 25.555 12.000 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -3.027 26.170 10.366 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -0.695 27.054 10.997 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -0.857 26.236 12.538 1.00 6.74 H new ATOM 0 HE ARG A 31 -1.568 24.322 10.471 1.00 7.24 H new ATOM 0 HH11 ARG A 31 0.951 25.357 12.529 1.00 8.82 H new ATOM 0 HH12 ARG A 31 2.241 24.548 11.633 1.00 8.82 H new ATOM 0 HH21 ARG A 31 0.171 23.653 8.963 1.00 8.74 H new ATOM 0 HH22 ARG A 31 1.803 23.593 9.635 1.00 8.74 H new ATOM 498 N ARG A 32 -3.265 30.256 13.127 1.00 5.15 N ATOM 499 CA ARG A 32 -3.647 31.617 13.612 1.00 5.44 C ATOM 500 C ARG A 32 -5.111 31.635 14.052 1.00 5.23 C ATOM 501 O ARG A 32 -5.484 32.365 14.953 1.00 5.46 O ATOM 502 CB ARG A 32 -3.425 32.565 12.427 1.00 5.71 C ATOM 503 CG ARG A 32 -1.923 32.717 12.167 1.00 6.10 C ATOM 504 CD ARG A 32 -1.692 33.689 11.005 1.00 6.55 C ATOM 505 NE ARG A 32 -2.143 32.959 9.788 1.00 6.95 N ATOM 506 CZ ARG A 32 -1.335 32.829 8.770 1.00 7.33 C ATOM 507 NH1 ARG A 32 -0.108 32.426 8.956 1.00 7.51 N ATOM 508 NH2 ARG A 32 -1.756 33.101 7.564 1.00 7.82 N ATOM 0 H ARG A 32 -2.947 30.215 12.159 1.00 5.15 H new ATOM 0 HA ARG A 32 -3.053 31.916 14.475 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -3.921 32.175 11.538 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -3.868 33.538 12.638 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -1.425 33.084 13.064 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -1.485 31.746 11.934 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -2.258 34.610 11.144 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -0.641 33.969 10.929 1.00 6.55 H new ATOM 0 HE ARG A 32 -3.081 32.561 9.749 1.00 6.95 H new ATOM 0 HH11 ARG A 32 0.221 32.212 9.897 1.00 7.51 H new ATOM 0 HH12 ARG A 32 0.522 32.325 8.160 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -2.715 33.415 7.417 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -1.125 33.000 6.769 1.00 7.82 H new ATOM 522 N TYR A 33 -5.941 30.838 13.429 1.00 5.08 N ATOM 523 CA TYR A 33 -7.383 30.810 13.818 1.00 5.04 C ATOM 524 C TYR A 33 -7.551 30.028 15.132 1.00 5.16 C ATOM 525 O TYR A 33 -6.822 29.088 15.381 1.00 5.30 O ATOM 526 CB TYR A 33 -8.098 30.094 12.669 1.00 5.17 C ATOM 527 CG TYR A 33 -8.774 31.110 11.775 1.00 5.45 C ATOM 528 CD1 TYR A 33 -8.022 32.121 11.166 1.00 5.86 C ATOM 529 CD2 TYR A 33 -10.155 31.039 11.559 1.00 5.78 C ATOM 530 CE1 TYR A 33 -8.651 33.062 10.340 1.00 6.49 C ATOM 531 CE2 TYR A 33 -10.785 31.977 10.734 1.00 6.42 C ATOM 532 CZ TYR A 33 -10.033 32.991 10.123 1.00 6.74 C ATOM 533 OH TYR A 33 -10.652 33.925 9.308 1.00 7.61 O ATOM 0 H TYR A 33 -5.684 30.207 12.670 1.00 5.08 H new ATOM 0 HA TYR A 33 -7.789 31.808 13.981 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -7.383 29.507 12.093 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -8.836 29.397 13.066 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -6.956 32.176 11.333 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -10.735 30.259 12.030 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -8.070 33.842 9.871 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -11.851 31.920 10.568 1.00 6.42 H new ATOM 0 HH TYR A 33 -11.612 33.734 9.262 1.00 7.61 H new ATOM 543 N PRO A 34 -8.499 30.448 15.945 1.00 5.49 N ATOM 544 CA PRO A 34 -8.729 29.771 17.247 1.00 5.92 C ATOM 545 C PRO A 34 -9.352 28.389 17.044 1.00 5.57 C ATOM 546 O PRO A 34 -8.923 27.416 17.635 1.00 5.81 O ATOM 547 CB PRO A 34 -9.699 30.702 17.972 1.00 6.70 C ATOM 548 CG PRO A 34 -10.402 31.450 16.886 1.00 6.61 C ATOM 549 CD PRO A 34 -9.434 31.568 15.740 1.00 5.90 C ATOM 0 HA PRO A 34 -7.806 29.603 17.803 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -10.404 30.139 18.583 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -9.169 31.381 18.640 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -11.305 30.924 16.576 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -10.711 32.436 17.234 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -9.943 31.492 14.779 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -8.916 32.527 15.752 1.00 5.90 H new ATOM 557 N GLY A 35 -10.360 28.298 16.217 1.00 5.33 N ATOM 558 CA GLY A 35 -11.017 26.982 15.978 1.00 5.19 C ATOM 559 C GLY A 35 -10.317 26.263 14.826 1.00 4.76 C ATOM 560 O GLY A 35 -9.181 25.845 14.943 1.00 4.88 O ATOM 0 H GLY A 35 -10.756 29.080 15.696 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -10.973 26.373 16.881 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -12.071 27.128 15.742 1.00 5.19 H new ATOM 564 N ASP A 36 -10.991 26.116 13.718 1.00 4.69 N ATOM 565 CA ASP A 36 -10.378 25.424 12.546 1.00 4.67 C ATOM 566 C ASP A 36 -11.154 25.757 11.271 1.00 4.10 C ATOM 567 O ASP A 36 -12.359 25.594 11.210 1.00 4.44 O ATOM 568 CB ASP A 36 -10.484 23.939 12.864 1.00 5.56 C ATOM 569 CG ASP A 36 -9.664 23.136 11.852 1.00 6.13 C ATOM 570 OD1 ASP A 36 -8.579 23.580 11.514 1.00 6.33 O ATOM 571 OD2 ASP A 36 -10.134 22.091 11.434 1.00 6.62 O ATOM 0 H ASP A 36 -11.945 26.447 13.573 1.00 4.69 H new ATOM 0 HA ASP A 36 -9.346 25.731 12.378 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -10.122 23.747 13.874 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -11.527 23.624 12.833 1.00 5.56 H new ATOM 576 N VAL A 37 -10.474 26.222 10.253 1.00 3.72 N ATOM 577 CA VAL A 37 -11.172 26.564 8.980 1.00 3.62 C ATOM 578 C VAL A 37 -11.613 25.274 8.282 1.00 2.97 C ATOM 579 O VAL A 37 -12.755 25.120 7.895 1.00 3.19 O ATOM 580 CB VAL A 37 -10.131 27.305 8.130 1.00 4.22 C ATOM 581 CG1 VAL A 37 -10.762 27.734 6.805 1.00 4.61 C ATOM 582 CG2 VAL A 37 -9.634 28.545 8.880 1.00 4.89 C ATOM 0 H VAL A 37 -9.466 26.379 10.250 1.00 3.72 H new ATOM 0 HA VAL A 37 -12.061 27.174 9.142 1.00 3.62 H new ATOM 0 HB VAL A 37 -9.290 26.639 7.936 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -10.021 28.260 6.203 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -11.109 26.853 6.265 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -11.606 28.395 7.001 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -8.895 29.067 8.271 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -10.474 29.210 9.080 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -9.179 28.242 9.823 1.00 4.89 H new ATOM 592 N LYS A 38 -10.706 24.343 8.137 1.00 2.51 N ATOM 593 CA LYS A 38 -11.034 23.038 7.484 1.00 2.08 C ATOM 594 C LYS A 38 -10.100 21.947 8.022 1.00 1.89 C ATOM 595 O LYS A 38 -8.999 22.231 8.456 1.00 2.21 O ATOM 596 CB LYS A 38 -10.782 23.239 5.981 1.00 2.37 C ATOM 597 CG LYS A 38 -11.839 24.169 5.373 1.00 2.95 C ATOM 598 CD LYS A 38 -11.559 24.346 3.878 1.00 3.66 C ATOM 599 CE LYS A 38 -12.647 25.225 3.254 1.00 4.47 C ATOM 600 NZ LYS A 38 -12.203 26.628 3.488 1.00 5.23 N ATOM 0 H LYS A 38 -9.738 24.432 8.447 1.00 2.51 H new ATOM 0 HA LYS A 38 -12.062 22.735 7.681 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -9.788 23.660 5.827 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -10.802 22.275 5.472 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -12.835 23.752 5.521 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -11.821 25.136 5.875 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -10.580 24.803 3.732 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -11.534 23.374 3.384 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -12.756 25.020 2.189 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -13.617 25.037 3.715 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -12.979 27.170 3.919 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -11.382 26.630 4.127 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -11.938 27.064 2.582 1.00 5.23 H new ATOM 614 N ARG A 39 -10.519 20.703 7.983 1.00 1.82 N ATOM 615 CA ARG A 39 -9.639 19.603 8.476 1.00 2.18 C ATOM 616 C ARG A 39 -8.465 19.424 7.517 1.00 2.05 C ATOM 617 O ARG A 39 -7.340 19.208 7.927 1.00 2.60 O ATOM 618 CB ARG A 39 -10.510 18.342 8.495 1.00 2.64 C ATOM 619 CG ARG A 39 -11.527 18.421 9.637 1.00 3.18 C ATOM 620 CD ARG A 39 -10.813 18.184 10.972 1.00 3.80 C ATOM 621 NE ARG A 39 -10.375 16.759 10.932 1.00 4.27 N ATOM 622 CZ ARG A 39 -11.155 15.820 11.395 1.00 4.66 C ATOM 623 NH1 ARG A 39 -11.170 15.554 12.673 1.00 4.95 N ATOM 624 NH2 ARG A 39 -11.918 15.144 10.579 1.00 5.15 N ATOM 0 H ARG A 39 -11.429 20.406 7.632 1.00 1.82 H new ATOM 0 HA ARG A 39 -9.233 19.815 9.465 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -11.029 18.235 7.542 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.882 17.459 8.617 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -12.012 19.397 9.640 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -12.310 17.676 9.494 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -9.962 18.855 11.088 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -11.481 18.368 11.814 1.00 3.80 H new ATOM 0 HE ARG A 39 -9.464 16.517 10.542 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -10.572 16.080 13.310 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -11.780 14.820 13.034 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -11.905 15.350 9.580 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -12.527 14.410 10.941 1.00 5.15 H new ATOM 638 N GLY A 40 -8.726 19.520 6.241 1.00 1.61 N ATOM 639 CA GLY A 40 -7.640 19.364 5.234 1.00 1.60 C ATOM 640 C GLY A 40 -7.630 17.927 4.714 1.00 1.44 C ATOM 641 O GLY A 40 -7.584 17.691 3.524 1.00 1.40 O ATOM 0 H GLY A 40 -9.651 19.701 5.852 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -7.792 20.060 4.409 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -6.676 19.607 5.682 1.00 1.60 H new ATOM 645 N ILE A 41 -7.666 16.967 5.599 1.00 1.46 N ATOM 646 CA ILE A 41 -7.656 15.537 5.158 1.00 1.41 C ATOM 647 C ILE A 41 -8.993 15.159 4.504 1.00 1.15 C ATOM 648 O ILE A 41 -9.033 14.434 3.527 1.00 1.07 O ATOM 649 CB ILE A 41 -7.421 14.725 6.439 1.00 1.67 C ATOM 650 CG1 ILE A 41 -6.069 15.118 7.042 1.00 2.11 C ATOM 651 CG2 ILE A 41 -7.411 13.229 6.111 1.00 1.90 C ATOM 652 CD1 ILE A 41 -5.930 14.510 8.439 1.00 2.49 C ATOM 0 H ILE A 41 -7.702 17.109 6.608 1.00 1.46 H new ATOM 0 HA ILE A 41 -6.886 15.345 4.410 1.00 1.41 H new ATOM 0 HB ILE A 41 -8.220 14.933 7.150 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -5.259 14.769 6.401 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -5.987 16.203 7.098 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -7.244 12.657 7.024 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -8.369 12.946 5.676 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -6.613 13.018 5.399 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -4.967 14.792 8.864 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -6.731 14.880 9.078 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -5.993 13.424 8.371 1.00 2.49 H new ATOM 664 N VAL A 42 -10.084 15.629 5.052 1.00 1.09 N ATOM 665 CA VAL A 42 -11.428 15.282 4.485 1.00 0.95 C ATOM 666 C VAL A 42 -11.644 15.922 3.106 1.00 0.76 C ATOM 667 O VAL A 42 -12.218 15.319 2.218 1.00 0.70 O ATOM 668 CB VAL A 42 -12.454 15.825 5.492 1.00 1.06 C ATOM 669 CG1 VAL A 42 -12.230 15.177 6.860 1.00 1.33 C ATOM 670 CG2 VAL A 42 -12.325 17.350 5.618 1.00 1.72 C ATOM 0 H VAL A 42 -10.105 16.239 5.869 1.00 1.09 H new ATOM 0 HA VAL A 42 -11.523 14.206 4.340 1.00 0.95 H new ATOM 0 HB VAL A 42 -13.455 15.584 5.134 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -12.960 15.565 7.570 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -12.346 14.097 6.774 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -11.224 15.407 7.211 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -13.058 17.719 6.335 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -11.322 17.603 5.962 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -12.503 17.812 4.647 1.00 1.72 H new ATOM 680 N GLU A 43 -11.215 17.144 2.933 1.00 0.80 N ATOM 681 CA GLU A 43 -11.420 17.841 1.627 1.00 0.81 C ATOM 682 C GLU A 43 -10.599 17.193 0.502 1.00 0.77 C ATOM 683 O GLU A 43 -10.997 17.224 -0.648 1.00 0.77 O ATOM 684 CB GLU A 43 -10.989 19.295 1.858 1.00 1.09 C ATOM 685 CG GLU A 43 -9.522 19.354 2.290 1.00 1.81 C ATOM 686 CD GLU A 43 -9.073 20.813 2.371 1.00 2.31 C ATOM 687 OE1 GLU A 43 -9.270 21.415 3.414 1.00 2.70 O ATOM 688 OE2 GLU A 43 -8.536 21.303 1.392 1.00 2.92 O ATOM 0 H GLU A 43 -10.729 17.693 3.642 1.00 0.80 H new ATOM 0 HA GLU A 43 -12.460 17.776 1.308 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.129 19.872 0.944 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -11.618 19.751 2.622 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -9.397 18.870 3.258 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -8.900 18.810 1.579 1.00 1.81 H new ATOM 695 N GLN A 44 -9.465 16.614 0.813 1.00 0.82 N ATOM 696 CA GLN A 44 -8.635 15.973 -0.259 1.00 0.88 C ATOM 697 C GLN A 44 -9.373 14.787 -0.893 1.00 0.72 C ATOM 698 O GLN A 44 -9.318 14.589 -2.093 1.00 0.77 O ATOM 699 CB GLN A 44 -7.356 15.500 0.435 1.00 1.02 C ATOM 700 CG GLN A 44 -6.507 16.712 0.821 1.00 1.35 C ATOM 701 CD GLN A 44 -5.307 16.256 1.654 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.396 15.296 2.394 1.00 1.78 O ATOM 703 NE2 GLN A 44 -4.179 16.906 1.562 1.00 2.25 N ATOM 0 H GLN A 44 -9.079 16.557 1.755 1.00 0.82 H new ATOM 0 HA GLN A 44 -8.423 16.673 -1.067 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.605 14.919 1.323 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -6.792 14.843 -0.227 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -6.164 17.229 -0.076 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.107 17.423 1.389 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -4.104 17.712 0.941 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -3.373 16.608 2.111 1.00 2.25 H new ATOM 712 N CYS A 45 -10.059 13.996 -0.104 1.00 0.61 N ATOM 713 CA CYS A 45 -10.794 12.821 -0.670 1.00 0.57 C ATOM 714 C CYS A 45 -12.140 13.259 -1.247 1.00 0.57 C ATOM 715 O CYS A 45 -12.667 12.637 -2.150 1.00 0.88 O ATOM 716 CB CYS A 45 -10.992 11.859 0.502 1.00 0.65 C ATOM 717 SG CYS A 45 -9.387 11.222 1.055 1.00 0.80 S ATOM 0 H CYS A 45 -10.142 14.113 0.906 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.243 12.351 -1.485 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.493 12.371 1.324 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.637 11.033 0.201 1.00 0.65 H new ATOM 722 N CYS A 46 -12.696 14.326 -0.742 1.00 0.61 N ATOM 723 CA CYS A 46 -14.003 14.809 -1.276 1.00 0.71 C ATOM 724 C CYS A 46 -13.810 15.318 -2.705 1.00 0.74 C ATOM 725 O CYS A 46 -14.651 15.131 -3.563 1.00 0.85 O ATOM 726 CB CYS A 46 -14.423 15.946 -0.348 1.00 0.81 C ATOM 727 SG CYS A 46 -14.976 15.255 1.230 1.00 1.17 S ATOM 0 H CYS A 46 -12.303 14.884 0.016 1.00 0.61 H new ATOM 0 HA CYS A 46 -14.759 14.025 -1.309 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -13.587 16.627 -0.187 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -15.224 16.527 -0.805 1.00 0.81 H new ATOM 732 N THR A 47 -12.700 15.963 -2.959 1.00 0.72 N ATOM 733 CA THR A 47 -12.430 16.499 -4.329 1.00 0.83 C ATOM 734 C THR A 47 -12.166 15.355 -5.315 1.00 0.77 C ATOM 735 O THR A 47 -12.608 15.394 -6.449 1.00 0.89 O ATOM 736 CB THR A 47 -11.176 17.370 -4.173 1.00 0.92 C ATOM 737 OG1 THR A 47 -11.440 18.409 -3.243 1.00 1.23 O ATOM 738 CG2 THR A 47 -10.785 17.982 -5.524 1.00 1.59 C ATOM 0 H THR A 47 -11.966 16.143 -2.274 1.00 0.72 H new ATOM 0 HA THR A 47 -13.277 17.062 -4.721 1.00 0.83 H new ATOM 0 HB THR A 47 -10.354 16.751 -3.814 1.00 0.92 H new ATOM 0 HG1 THR A 47 -11.309 18.073 -2.332 1.00 1.23 H new ATOM 0 HG21 THR A 47 -9.894 18.598 -5.400 1.00 1.59 H new ATOM 0 HG22 THR A 47 -10.579 17.185 -6.238 1.00 1.59 H new ATOM 0 HG23 THR A 47 -11.604 18.599 -5.895 1.00 1.59 H new ATOM 746 N SER A 48 -11.447 14.343 -4.897 1.00 0.65 N ATOM 747 CA SER A 48 -11.150 13.200 -5.815 1.00 0.67 C ATOM 748 C SER A 48 -11.241 11.870 -5.061 1.00 0.57 C ATOM 749 O SER A 48 -11.094 11.820 -3.856 1.00 0.52 O ATOM 750 CB SER A 48 -9.721 13.444 -6.298 1.00 0.77 C ATOM 751 OG SER A 48 -9.590 14.797 -6.713 1.00 1.19 O ATOM 0 H SER A 48 -11.053 14.259 -3.960 1.00 0.65 H new ATOM 0 HA SER A 48 -11.858 13.142 -6.641 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.013 13.227 -5.499 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.485 12.774 -7.124 1.00 0.77 H new ATOM 0 HG SER A 48 -8.674 14.957 -7.022 1.00 1.19 H new ATOM 757 N ILE A 49 -11.479 10.793 -5.766 1.00 0.67 N ATOM 758 CA ILE A 49 -11.581 9.459 -5.095 1.00 0.66 C ATOM 759 C ILE A 49 -10.255 9.111 -4.407 1.00 0.64 C ATOM 760 O ILE A 49 -9.213 9.070 -5.034 1.00 0.74 O ATOM 761 CB ILE A 49 -11.889 8.472 -6.231 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.253 8.820 -6.834 1.00 0.94 C ATOM 763 CG2 ILE A 49 -11.926 7.037 -5.691 1.00 1.19 C ATOM 764 CD1 ILE A 49 -13.399 8.175 -8.217 1.00 0.99 C ATOM 0 H ILE A 49 -11.607 10.779 -6.778 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.348 9.436 -4.321 1.00 0.66 H new ATOM 0 HB ILE A 49 -11.111 8.544 -6.991 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.049 8.472 -6.176 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -13.357 9.902 -6.916 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.145 6.347 -6.506 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -10.959 6.787 -5.255 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.700 6.955 -4.928 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -14.373 8.429 -8.636 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -12.613 8.544 -8.876 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -13.316 7.092 -8.124 1.00 0.99 H new ATOM 776 N CYS A 50 -10.294 8.853 -3.123 1.00 0.63 N ATOM 777 CA CYS A 50 -9.043 8.498 -2.386 1.00 0.71 C ATOM 778 C CYS A 50 -8.806 6.988 -2.468 1.00 0.76 C ATOM 779 O CYS A 50 -9.726 6.202 -2.336 1.00 0.85 O ATOM 780 CB CYS A 50 -9.292 8.929 -0.935 1.00 0.74 C ATOM 781 SG CYS A 50 -8.494 10.526 -0.622 1.00 0.90 S ATOM 0 H CYS A 50 -11.140 8.873 -2.553 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.162 8.986 -2.803 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -10.363 9.005 -0.747 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.901 8.176 -0.250 1.00 0.74 H new ATOM 786 N SER A 51 -7.583 6.580 -2.693 1.00 0.79 N ATOM 787 CA SER A 51 -7.285 5.119 -2.794 1.00 0.89 C ATOM 788 C SER A 51 -7.177 4.493 -1.400 1.00 0.76 C ATOM 789 O SER A 51 -6.957 5.172 -0.416 1.00 0.66 O ATOM 790 CB SER A 51 -5.944 5.037 -3.524 1.00 1.04 C ATOM 791 OG SER A 51 -4.947 5.691 -2.750 1.00 1.01 O ATOM 0 H SER A 51 -6.778 7.195 -2.811 1.00 0.79 H new ATOM 0 HA SER A 51 -8.071 4.577 -3.320 1.00 0.89 H new ATOM 0 HB2 SER A 51 -5.669 3.995 -3.687 1.00 1.04 H new ATOM 0 HB3 SER A 51 -6.022 5.503 -4.506 1.00 1.04 H new ATOM 0 HG SER A 51 -4.086 5.639 -3.215 1.00 1.01 H new ATOM 797 N LEU A 52 -7.336 3.198 -1.320 1.00 0.80 N ATOM 798 CA LEU A 52 -7.254 2.495 -0.004 1.00 0.76 C ATOM 799 C LEU A 52 -5.879 2.708 0.635 1.00 0.65 C ATOM 800 O LEU A 52 -5.762 2.875 1.835 1.00 0.59 O ATOM 801 CB LEU A 52 -7.473 1.011 -0.322 1.00 0.92 C ATOM 802 CG LEU A 52 -7.410 0.180 0.966 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.524 0.615 1.923 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.592 -1.298 0.622 1.00 1.25 C ATOM 0 H LEU A 52 -7.521 2.591 -2.118 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.992 2.873 0.703 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.440 0.874 -0.805 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.714 0.666 -1.024 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.443 0.334 1.445 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.473 0.020 2.835 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.401 1.670 2.170 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.493 0.465 1.446 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.548 -1.892 1.535 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.559 -1.443 0.141 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.799 -1.614 -0.055 1.00 1.25 H new ATOM 816 N TYR A 53 -4.837 2.677 -0.157 1.00 0.69 N ATOM 817 CA TYR A 53 -3.460 2.849 0.403 1.00 0.69 C ATOM 818 C TYR A 53 -3.337 4.205 1.109 1.00 0.61 C ATOM 819 O TYR A 53 -2.727 4.309 2.157 1.00 0.60 O ATOM 820 CB TYR A 53 -2.528 2.787 -0.807 1.00 0.85 C ATOM 821 CG TYR A 53 -1.092 2.950 -0.363 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.568 4.229 -0.139 1.00 1.02 C ATOM 823 CD2 TYR A 53 -0.285 1.821 -0.180 1.00 1.06 C ATOM 824 CE1 TYR A 53 0.762 4.378 0.270 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.045 1.970 0.229 1.00 1.19 C ATOM 826 CZ TYR A 53 1.569 3.248 0.453 1.00 1.25 C ATOM 827 OH TYR A 53 2.881 3.396 0.855 1.00 1.43 O ATOM 0 H TYR A 53 -4.879 2.540 -1.167 1.00 0.69 H new ATOM 0 HA TYR A 53 -3.219 2.085 1.142 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.652 1.835 -1.323 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.789 3.571 -1.518 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -1.190 5.100 -0.282 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.689 0.835 -0.354 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.166 5.364 0.445 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.667 1.099 0.372 1.00 1.19 H new ATOM 0 HH TYR A 53 3.300 2.514 0.936 1.00 1.43 H new ATOM 837 N GLN A 54 -3.912 5.238 0.549 1.00 0.62 N ATOM 838 CA GLN A 54 -3.827 6.585 1.196 1.00 0.64 C ATOM 839 C GLN A 54 -4.661 6.620 2.479 1.00 0.52 C ATOM 840 O GLN A 54 -4.248 7.186 3.474 1.00 0.57 O ATOM 841 CB GLN A 54 -4.372 7.568 0.161 1.00 0.77 C ATOM 842 CG GLN A 54 -3.376 7.679 -0.994 1.00 0.95 C ATOM 843 CD GLN A 54 -3.990 8.494 -2.133 1.00 1.21 C ATOM 844 OE1 GLN A 54 -5.196 8.601 -2.241 1.00 1.48 O ATOM 845 NE2 GLN A 54 -3.203 9.081 -2.993 1.00 1.58 N ATOM 0 H GLN A 54 -4.436 5.209 -0.326 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.806 6.834 1.485 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -5.340 7.228 -0.208 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.530 8.545 0.617 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -2.457 8.154 -0.649 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -3.107 6.685 -1.350 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.191 8.991 -2.902 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.600 9.630 -3.756 1.00 1.58 H new ATOM 854 N LEU A 55 -5.824 6.013 2.472 1.00 0.47 N ATOM 855 CA LEU A 55 -6.675 6.008 3.704 1.00 0.50 C ATOM 856 C LEU A 55 -5.921 5.335 4.851 1.00 0.49 C ATOM 857 O LEU A 55 -5.865 5.847 5.954 1.00 0.58 O ATOM 858 CB LEU A 55 -7.921 5.201 3.332 1.00 0.60 C ATOM 859 CG LEU A 55 -8.768 5.996 2.336 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.812 5.073 1.706 1.00 0.86 C ATOM 861 CD2 LEU A 55 -9.479 7.140 3.071 1.00 0.80 C ATOM 0 H LEU A 55 -6.219 5.523 1.670 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.933 7.014 4.033 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.631 4.245 2.896 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.504 4.980 4.226 1.00 0.60 H new ATOM 0 HG LEU A 55 -8.125 6.406 1.557 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.416 5.638 0.996 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.310 4.257 1.186 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.455 4.665 2.486 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -10.083 7.708 2.363 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -10.122 6.728 3.849 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.737 7.798 3.524 1.00 0.80 H new ATOM 873 N GLU A 56 -5.324 4.200 4.590 1.00 0.47 N ATOM 874 CA GLU A 56 -4.547 3.494 5.656 1.00 0.57 C ATOM 875 C GLU A 56 -3.412 4.400 6.148 1.00 0.60 C ATOM 876 O GLU A 56 -3.131 4.474 7.329 1.00 0.71 O ATOM 877 CB GLU A 56 -3.995 2.230 4.990 1.00 0.64 C ATOM 878 CG GLU A 56 -5.147 1.257 4.707 1.00 1.05 C ATOM 879 CD GLU A 56 -4.619 -0.022 4.038 1.00 1.42 C ATOM 880 OE1 GLU A 56 -3.459 -0.043 3.652 1.00 1.92 O ATOM 881 OE2 GLU A 56 -5.388 -0.962 3.923 1.00 2.07 O ATOM 0 H GLU A 56 -5.340 3.731 3.685 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.157 3.245 6.524 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.486 2.488 4.061 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.256 1.758 5.638 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.655 1.005 5.638 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.884 1.735 4.061 1.00 1.05 H new ATOM 888 N ASN A 57 -2.770 5.102 5.243 1.00 0.60 N ATOM 889 CA ASN A 57 -1.658 6.023 5.645 1.00 0.75 C ATOM 890 C ASN A 57 -2.197 7.088 6.605 1.00 0.82 C ATOM 891 O ASN A 57 -1.597 7.382 7.621 1.00 0.93 O ATOM 892 CB ASN A 57 -1.175 6.665 4.340 1.00 0.83 C ATOM 893 CG ASN A 57 -0.028 7.636 4.632 1.00 1.27 C ATOM 894 OD1 ASN A 57 1.036 7.230 5.055 1.00 1.69 O ATOM 895 ND2 ASN A 57 -0.203 8.913 4.424 1.00 1.93 N ATOM 0 H ASN A 57 -2.968 5.077 4.243 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.848 5.503 6.158 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.842 5.893 3.646 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.997 7.194 3.858 1.00 0.83 H new ATOM 0 HD21 ASN A 57 0.554 9.569 4.617 1.00 1.93 H new ATOM 0 HD22 ASN A 57 -1.096 9.254 4.069 1.00 1.93 H new ATOM 902 N TYR A 58 -3.335 7.653 6.298 1.00 0.81 N ATOM 903 CA TYR A 58 -3.932 8.682 7.203 1.00 0.94 C ATOM 904 C TYR A 58 -4.196 8.080 8.584 1.00 0.94 C ATOM 905 O TYR A 58 -4.055 8.739 9.596 1.00 1.06 O ATOM 906 CB TYR A 58 -5.236 9.113 6.538 1.00 0.98 C ATOM 907 CG TYR A 58 -4.928 10.121 5.455 1.00 1.09 C ATOM 908 CD1 TYR A 58 -4.355 11.351 5.799 1.00 1.72 C ATOM 909 CD2 TYR A 58 -5.209 9.832 4.113 1.00 1.52 C ATOM 910 CE1 TYR A 58 -4.061 12.291 4.806 1.00 1.87 C ATOM 911 CE2 TYR A 58 -4.915 10.774 3.118 1.00 1.65 C ATOM 912 CZ TYR A 58 -4.341 12.003 3.465 1.00 1.46 C ATOM 913 OH TYR A 58 -4.049 12.930 2.485 1.00 1.68 O ATOM 0 H TYR A 58 -3.878 7.447 5.459 1.00 0.81 H new ATOM 0 HA TYR A 58 -3.265 9.531 7.350 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.745 8.248 6.113 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.909 9.548 7.277 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -4.139 11.575 6.833 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.652 8.884 3.846 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -3.618 13.239 5.074 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -5.131 10.552 2.083 1.00 1.65 H new ATOM 0 HH TYR A 58 -4.714 13.650 2.507 1.00 1.68 H new ATOM 923 N CYS A 59 -4.573 6.828 8.626 1.00 0.86 N ATOM 924 CA CYS A 59 -4.845 6.166 9.935 1.00 0.93 C ATOM 925 C CYS A 59 -3.557 5.557 10.511 1.00 0.96 C ATOM 926 O CYS A 59 -3.533 5.113 11.643 1.00 1.24 O ATOM 927 CB CYS A 59 -5.859 5.065 9.618 1.00 0.92 C ATOM 928 SG CYS A 59 -7.537 5.736 9.728 1.00 1.04 S ATOM 0 H CYS A 59 -4.704 6.235 7.807 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.220 6.870 10.678 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.680 4.668 8.619 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.741 4.236 10.316 1.00 0.92 H new ATOM 933 N ASN A 60 -2.485 5.536 9.748 1.00 1.04 N ATOM 934 CA ASN A 60 -1.207 4.958 10.271 1.00 1.11 C ATOM 935 C ASN A 60 -0.620 5.869 11.352 1.00 1.36 C ATOM 936 O ASN A 60 -0.367 7.024 11.051 1.00 1.95 O ATOM 937 CB ASN A 60 -0.259 4.883 9.070 1.00 1.58 C ATOM 938 CG ASN A 60 -0.611 3.674 8.195 1.00 1.94 C ATOM 939 OD1 ASN A 60 -1.461 2.877 8.543 1.00 2.08 O ATOM 940 ND2 ASN A 60 0.023 3.499 7.068 1.00 2.56 N ATOM 941 OXT ASN A 60 -0.433 5.397 12.461 1.00 1.82 O ATOM 0 H ASN A 60 -2.442 5.892 8.793 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.363 3.977 10.720 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.330 5.799 8.483 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.772 4.804 9.415 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -0.195 2.694 6.480 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.736 4.167 6.775 1.00 2.56 H new TER 948 ASN A 60