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= -0.104 USER MOD Set 1.2: A 54 GLN : amide:sc= 0.16 K(o=0.056,f=-3!) USER MOD Set 2.1: A 44 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Set 2.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 4 GLN : amide:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -1.44 F(o=-2,f=-1.4) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.09 X(o=-0.09,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -130:sc=-0.00392 (180deg=-0.293) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0 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= 0.0504 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= 0.39 K(o=0.39,f=-1.4) USER MOD Single : A 60 ASN : amide:sc= -1.99 K(o=-2,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -18.867 -3.812 -5.414 1.00 4.65 N ATOM 2 CA PHE A 1 -17.830 -2.848 -5.882 1.00 4.11 C ATOM 3 C PHE A 1 -18.363 -1.415 -5.791 1.00 3.83 C ATOM 4 O PHE A 1 -19.446 -1.118 -6.257 1.00 3.99 O ATOM 5 CB PHE A 1 -17.563 -3.225 -7.339 1.00 4.01 C ATOM 6 CG PHE A 1 -16.418 -2.396 -7.868 1.00 3.74 C ATOM 7 CD1 PHE A 1 -16.661 -1.118 -8.386 1.00 3.61 C ATOM 8 CD2 PHE A 1 -15.113 -2.902 -7.835 1.00 4.02 C ATOM 9 CE1 PHE A 1 -15.599 -0.347 -8.872 1.00 3.71 C ATOM 10 CE2 PHE A 1 -14.051 -2.130 -8.322 1.00 4.07 C ATOM 11 CZ PHE A 1 -14.294 -0.852 -8.840 1.00 3.89 C ATOM 0 H1 PHE A 1 -18.495 -4.781 -5.480 1.00 4.65 H new ATOM 0 H2 PHE A 1 -19.115 -3.603 -4.426 1.00 4.65 H new ATOM 0 H3 PHE A 1 -19.715 -3.726 -6.009 1.00 4.65 H new ATOM 0 HA PHE A 1 -16.924 -2.892 -5.277 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -17.324 -4.286 -7.414 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -18.457 -3.057 -7.940 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -17.668 -0.727 -8.410 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -14.925 -3.887 -7.434 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -15.787 0.638 -9.272 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -13.044 -2.520 -8.298 1.00 4.07 H new ATOM 0 HZ PHE A 1 -13.475 -0.256 -9.215 1.00 3.89 H new ATOM 23 N VAL A 2 -17.610 -0.530 -5.190 1.00 3.54 N ATOM 24 CA VAL A 2 -18.053 0.876 -5.055 1.00 3.29 C ATOM 25 C VAL A 2 -16.951 1.831 -5.522 1.00 2.82 C ATOM 26 O VAL A 2 -15.791 1.470 -5.598 1.00 2.82 O ATOM 27 CB VAL A 2 -18.353 1.064 -3.565 1.00 3.58 C ATOM 28 CG1 VAL A 2 -19.462 0.100 -3.139 1.00 4.16 C ATOM 29 CG2 VAL A 2 -17.096 0.782 -2.733 1.00 3.64 C ATOM 0 H VAL A 2 -16.696 -0.732 -4.784 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.928 1.092 -5.668 1.00 3.29 H new ATOM 0 HB VAL A 2 -18.672 2.093 -3.398 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -19.674 0.235 -2.078 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -20.363 0.303 -3.718 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -19.140 -0.926 -3.317 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -17.321 0.919 -1.675 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -16.769 -0.243 -2.905 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -16.303 1.470 -3.027 1.00 3.64 H new ATOM 39 N ASN A 3 -17.313 3.044 -5.834 1.00 2.55 N ATOM 40 CA ASN A 3 -16.313 4.044 -6.299 1.00 2.20 C ATOM 41 C ASN A 3 -16.838 5.443 -5.991 1.00 1.96 C ATOM 42 O ASN A 3 -17.639 5.990 -6.725 1.00 2.06 O ATOM 43 CB ASN A 3 -16.212 3.827 -7.809 1.00 2.31 C ATOM 44 CG ASN A 3 -15.117 4.727 -8.385 1.00 2.76 C ATOM 45 OD1 ASN A 3 -14.158 5.045 -7.710 1.00 3.19 O ATOM 46 ND2 ASN A 3 -15.221 5.155 -9.613 1.00 3.31 N ATOM 0 H ASN A 3 -18.272 3.389 -5.786 1.00 2.55 H new ATOM 0 HA ASN A 3 -15.342 3.938 -5.815 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.987 2.782 -8.022 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -17.168 4.051 -8.283 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -14.497 5.757 -10.006 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -16.026 4.888 -10.180 1.00 3.31 H new ATOM 53 N GLN A 4 -16.410 6.014 -4.894 1.00 1.80 N ATOM 54 CA GLN A 4 -16.905 7.372 -4.514 1.00 1.63 C ATOM 55 C GLN A 4 -15.825 8.145 -3.753 1.00 1.33 C ATOM 56 O GLN A 4 -14.882 7.576 -3.236 1.00 1.28 O ATOM 57 CB GLN A 4 -18.101 7.131 -3.587 1.00 1.77 C ATOM 58 CG GLN A 4 -19.152 6.254 -4.279 1.00 2.12 C ATOM 59 CD GLN A 4 -20.388 6.142 -3.384 1.00 2.39 C ATOM 60 OE1 GLN A 4 -20.848 5.055 -3.097 1.00 2.69 O ATOM 61 NE2 GLN A 4 -20.947 7.229 -2.926 1.00 2.99 N ATOM 0 H GLN A 4 -15.740 5.600 -4.246 1.00 1.80 H new ATOM 0 HA GLN A 4 -17.171 7.955 -5.395 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -17.765 6.649 -2.669 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -18.546 8.085 -3.302 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -19.425 6.685 -5.242 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -18.742 5.264 -4.478 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -20.561 8.142 -3.167 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -21.770 7.166 -2.327 1.00 2.99 H new ATOM 70 N HIS A 5 -15.971 9.440 -3.682 1.00 1.23 N ATOM 71 CA HIS A 5 -14.974 10.283 -2.955 1.00 1.02 C ATOM 72 C HIS A 5 -15.207 10.203 -1.444 1.00 0.99 C ATOM 73 O HIS A 5 -16.323 10.031 -0.989 1.00 1.10 O ATOM 74 CB HIS A 5 -15.223 11.708 -3.451 1.00 1.09 C ATOM 75 CG HIS A 5 -14.880 11.801 -4.911 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.657 11.742 -6.041 1.00 1.08 N flip ATOM 77 CD2 HIS A 5 -13.579 11.979 -5.354 1.00 1.56 C flip ATOM 78 CE1 HIS A 5 -14.854 11.881 -7.169 1.00 1.19 C flip ATOM 79 NE2 HIS A 5 -13.611 12.020 -6.699 1.00 1.50 N flip ATOM 0 H HIS A 5 -16.745 9.956 -4.100 1.00 1.23 H new ATOM 0 HA HIS A 5 -13.951 9.954 -3.138 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -16.266 11.981 -3.294 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -14.619 12.413 -2.880 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -12.700 12.068 -4.733 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.168 11.877 -8.202 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -12.787 12.142 -7.288 1.00 1.50 H new ATOM 87 N LEU A 6 -14.164 10.341 -0.666 1.00 0.97 N ATOM 88 CA LEU A 6 -14.316 10.291 0.815 1.00 1.05 C ATOM 89 C LEU A 6 -14.765 11.661 1.334 1.00 1.12 C ATOM 90 O LEU A 6 -14.000 12.391 1.934 1.00 1.57 O ATOM 91 CB LEU A 6 -12.925 9.938 1.344 1.00 1.22 C ATOM 92 CG LEU A 6 -12.614 8.475 1.020 1.00 1.33 C ATOM 93 CD1 LEU A 6 -11.100 8.294 0.896 1.00 1.83 C ATOM 94 CD2 LEU A 6 -13.148 7.571 2.140 1.00 1.84 C ATOM 0 H LEU A 6 -13.210 10.487 -0.997 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.063 9.566 1.137 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -12.176 10.589 0.893 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -12.881 10.101 2.421 1.00 1.22 H new ATOM 0 HG LEU A 6 -13.093 8.203 0.080 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -10.876 7.253 0.665 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -10.721 8.932 0.098 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -10.623 8.568 1.837 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -12.924 6.530 1.905 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -12.672 7.841 3.083 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -14.227 7.699 2.228 1.00 1.84 H new ATOM 106 N CYS A 7 -16.001 12.011 1.093 1.00 1.04 N ATOM 107 CA CYS A 7 -16.524 13.333 1.552 1.00 1.19 C ATOM 108 C CYS A 7 -18.019 13.222 1.856 1.00 1.16 C ATOM 109 O CYS A 7 -18.599 12.155 1.780 1.00 1.02 O ATOM 110 CB CYS A 7 -16.293 14.282 0.369 1.00 1.38 C ATOM 111 SG CYS A 7 -14.829 15.309 0.664 1.00 1.25 S ATOM 0 H CYS A 7 -16.677 11.433 0.594 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.032 13.683 2.460 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -16.163 13.707 -0.548 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -17.168 14.916 0.226 1.00 1.38 H new ATOM 116 N GLY A 8 -18.659 14.328 2.152 1.00 1.38 N ATOM 117 CA GLY A 8 -20.136 14.314 2.406 1.00 1.50 C ATOM 118 C GLY A 8 -20.451 13.269 3.490 1.00 1.35 C ATOM 119 O GLY A 8 -19.698 13.112 4.434 1.00 1.29 O ATOM 0 H GLY A 8 -18.220 15.245 2.229 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.472 15.300 2.726 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -20.673 14.077 1.488 1.00 1.50 H new ATOM 123 N SER A 9 -21.541 12.556 3.365 1.00 1.36 N ATOM 124 CA SER A 9 -21.883 11.522 4.395 1.00 1.26 C ATOM 125 C SER A 9 -21.001 10.274 4.227 1.00 1.03 C ATOM 126 O SER A 9 -20.783 9.526 5.164 1.00 0.94 O ATOM 127 CB SER A 9 -23.350 11.177 4.144 1.00 1.43 C ATOM 128 OG SER A 9 -23.463 10.469 2.916 1.00 2.26 O ATOM 0 H SER A 9 -22.208 12.642 2.598 1.00 1.36 H new ATOM 0 HA SER A 9 -21.716 11.889 5.408 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.738 10.572 4.963 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.949 12.087 4.109 1.00 1.43 H new ATOM 0 HG SER A 9 -24.403 10.245 2.753 1.00 2.26 H new ATOM 134 N HIS A 10 -20.505 10.043 3.038 1.00 0.97 N ATOM 135 CA HIS A 10 -19.647 8.840 2.790 1.00 0.82 C ATOM 136 C HIS A 10 -18.361 8.900 3.621 1.00 0.71 C ATOM 137 O HIS A 10 -17.849 7.886 4.058 1.00 0.62 O ATOM 138 CB HIS A 10 -19.315 8.882 1.298 1.00 0.92 C ATOM 139 CG HIS A 10 -18.584 7.626 0.913 1.00 1.35 C ATOM 140 ND1 HIS A 10 -19.239 6.418 0.730 1.00 2.09 N ATOM 141 CD2 HIS A 10 -17.255 7.371 0.678 1.00 2.08 C ATOM 142 CE1 HIS A 10 -18.313 5.500 0.400 1.00 2.63 C ATOM 143 NE2 HIS A 10 -17.086 6.028 0.354 1.00 2.61 N ATOM 0 H HIS A 10 -20.657 10.638 2.223 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.159 7.920 3.073 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -20.230 8.977 0.713 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -18.702 9.755 1.075 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -16.462 8.102 0.736 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -18.534 4.463 0.197 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -16.213 5.550 0.130 1.00 2.61 H new ATOM 151 N LEU A 11 -17.826 10.077 3.824 1.00 0.85 N ATOM 152 CA LEU A 11 -16.556 10.205 4.609 1.00 0.96 C ATOM 153 C LEU A 11 -16.741 9.657 6.032 1.00 0.88 C ATOM 154 O LEU A 11 -15.949 8.860 6.499 1.00 0.84 O ATOM 155 CB LEU A 11 -16.252 11.714 4.624 1.00 1.26 C ATOM 156 CG LEU A 11 -15.070 12.025 5.556 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.821 11.279 5.082 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.796 13.531 5.536 1.00 2.00 C ATOM 0 H LEU A 11 -18.212 10.956 3.481 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.738 9.633 4.171 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.023 12.053 3.614 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -17.134 12.264 4.953 1.00 1.26 H new ATOM 0 HG LEU A 11 -15.317 11.705 6.568 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.988 11.505 5.748 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -14.013 10.206 5.091 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.572 11.594 4.069 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.958 13.757 6.196 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.553 13.843 4.520 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.682 14.067 5.878 1.00 2.00 H new ATOM 170 N VAL A 12 -17.773 10.073 6.720 1.00 0.95 N ATOM 171 CA VAL A 12 -17.999 9.567 8.112 1.00 0.99 C ATOM 172 C VAL A 12 -18.184 8.044 8.083 1.00 0.79 C ATOM 173 O VAL A 12 -17.610 7.321 8.875 1.00 0.75 O ATOM 174 CB VAL A 12 -19.282 10.272 8.588 1.00 1.19 C ATOM 175 CG1 VAL A 12 -19.735 9.709 9.942 1.00 1.33 C ATOM 176 CG2 VAL A 12 -19.011 11.770 8.732 1.00 1.43 C ATOM 0 H VAL A 12 -18.468 10.739 6.382 1.00 0.95 H new ATOM 0 HA VAL A 12 -17.161 9.772 8.778 1.00 0.99 H new ATOM 0 HB VAL A 12 -20.069 10.102 7.854 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -20.643 10.219 10.263 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -19.934 8.642 9.844 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -18.950 9.866 10.682 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -19.917 12.273 9.069 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -18.216 11.928 9.461 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -18.706 12.179 7.769 1.00 1.43 H new ATOM 186 N GLU A 13 -18.996 7.567 7.180 1.00 0.74 N ATOM 187 CA GLU A 13 -19.252 6.096 7.086 1.00 0.69 C ATOM 188 C GLU A 13 -17.962 5.310 6.809 1.00 0.52 C ATOM 189 O GLU A 13 -17.678 4.318 7.452 1.00 0.55 O ATOM 190 CB GLU A 13 -20.217 5.940 5.908 1.00 0.81 C ATOM 191 CG GLU A 13 -21.591 6.505 6.285 1.00 1.18 C ATOM 192 CD GLU A 13 -22.560 6.384 5.099 1.00 1.56 C ATOM 193 OE1 GLU A 13 -22.217 5.725 4.128 1.00 2.23 O ATOM 194 OE2 GLU A 13 -23.634 6.958 5.182 1.00 2.03 O ATOM 0 H GLU A 13 -19.498 8.135 6.497 1.00 0.74 H new ATOM 0 HA GLU A 13 -19.653 5.706 8.021 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -19.826 6.462 5.034 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -20.308 4.888 5.637 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -21.989 5.967 7.145 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -21.494 7.550 6.579 1.00 1.18 H new ATOM 201 N ALA A 14 -17.208 5.729 5.828 1.00 0.47 N ATOM 202 CA ALA A 14 -15.954 4.996 5.456 1.00 0.50 C ATOM 203 C ALA A 14 -14.904 5.002 6.576 1.00 0.53 C ATOM 204 O ALA A 14 -14.408 3.963 6.970 1.00 0.60 O ATOM 205 CB ALA A 14 -15.414 5.733 4.230 1.00 0.64 C ATOM 0 H ALA A 14 -17.406 6.554 5.262 1.00 0.47 H new ATOM 0 HA ALA A 14 -16.171 3.945 5.266 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.493 5.256 3.895 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.153 5.698 3.430 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.210 6.772 4.490 1.00 0.64 H new ATOM 211 N LEU A 15 -14.534 6.159 7.063 1.00 0.60 N ATOM 212 CA LEU A 15 -13.479 6.229 8.127 1.00 0.75 C ATOM 213 C LEU A 15 -13.890 5.459 9.388 1.00 0.69 C ATOM 214 O LEU A 15 -13.129 4.660 9.904 1.00 0.76 O ATOM 215 CB LEU A 15 -13.334 7.725 8.435 1.00 0.93 C ATOM 216 CG LEU A 15 -12.361 8.399 7.449 1.00 1.08 C ATOM 217 CD1 LEU A 15 -10.934 7.916 7.724 1.00 1.31 C ATOM 218 CD2 LEU A 15 -12.739 8.077 5.994 1.00 1.28 C ATOM 0 H LEU A 15 -14.915 7.059 6.772 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.546 5.775 7.793 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -14.309 8.208 8.377 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.973 7.857 9.455 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.422 9.478 7.591 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -10.247 8.394 7.025 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -10.652 8.175 8.745 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -10.885 6.834 7.598 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -12.036 8.565 5.319 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -12.702 6.999 5.839 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -13.747 8.438 5.791 1.00 1.28 H new ATOM 230 N TYR A 16 -15.072 5.696 9.895 1.00 0.65 N ATOM 231 CA TYR A 16 -15.515 4.979 11.135 1.00 0.75 C ATOM 232 C TYR A 16 -15.588 3.464 10.909 1.00 0.75 C ATOM 233 O TYR A 16 -15.139 2.687 11.729 1.00 0.87 O ATOM 234 CB TYR A 16 -16.911 5.524 11.445 1.00 0.86 C ATOM 235 CG TYR A 16 -16.809 6.714 12.371 1.00 1.08 C ATOM 236 CD1 TYR A 16 -16.193 7.894 11.937 1.00 1.83 C ATOM 237 CD2 TYR A 16 -17.339 6.636 13.665 1.00 1.70 C ATOM 238 CE1 TYR A 16 -16.106 8.995 12.799 1.00 2.37 C ATOM 239 CE2 TYR A 16 -17.253 7.736 14.525 1.00 2.32 C ATOM 240 CZ TYR A 16 -16.637 8.916 14.092 1.00 2.43 C ATOM 241 OH TYR A 16 -16.554 10.002 14.940 1.00 3.19 O ATOM 0 H TYR A 16 -15.750 6.352 9.508 1.00 0.65 H new ATOM 0 HA TYR A 16 -14.812 5.142 11.952 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -17.410 5.814 10.521 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -17.520 4.746 11.905 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -15.785 7.955 10.939 1.00 1.83 H new ATOM 0 HD2 TYR A 16 -17.815 5.726 13.999 1.00 1.70 H new ATOM 0 HE1 TYR A 16 -15.629 9.905 12.466 1.00 2.37 H new ATOM 0 HE2 TYR A 16 -17.662 7.675 15.523 1.00 2.32 H new ATOM 0 HH TYR A 16 -16.972 9.780 15.798 1.00 3.19 H new ATOM 251 N LEU A 17 -16.180 3.044 9.820 1.00 0.72 N ATOM 252 CA LEU A 17 -16.321 1.579 9.555 1.00 0.88 C ATOM 253 C LEU A 17 -14.965 0.902 9.311 1.00 0.93 C ATOM 254 O LEU A 17 -14.739 -0.207 9.759 1.00 1.11 O ATOM 255 CB LEU A 17 -17.193 1.482 8.309 1.00 0.92 C ATOM 256 CG LEU A 17 -18.607 1.970 8.631 1.00 1.02 C ATOM 257 CD1 LEU A 17 -19.440 2.009 7.348 1.00 1.29 C ATOM 258 CD2 LEU A 17 -19.263 1.019 9.634 1.00 1.38 C ATOM 0 H LEU A 17 -16.572 3.653 9.102 1.00 0.72 H new ATOM 0 HA LEU A 17 -16.757 1.069 10.414 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -16.765 2.082 7.506 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -17.225 0.452 7.955 1.00 0.92 H new ATOM 0 HG LEU A 17 -18.553 2.970 9.061 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -20.447 2.357 7.578 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -18.976 2.689 6.633 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -19.491 1.009 6.917 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -20.270 1.369 9.862 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -19.315 0.018 9.206 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -18.672 0.992 10.550 1.00 1.38 H new ATOM 270 N VAL A 18 -14.071 1.542 8.597 1.00 0.85 N ATOM 271 CA VAL A 18 -12.742 0.907 8.322 1.00 1.03 C ATOM 272 C VAL A 18 -11.884 0.865 9.592 1.00 1.05 C ATOM 273 O VAL A 18 -11.372 -0.173 9.969 1.00 1.22 O ATOM 274 CB VAL A 18 -12.091 1.780 7.248 1.00 1.07 C ATOM 275 CG1 VAL A 18 -10.683 1.263 6.928 1.00 1.30 C ATOM 276 CG2 VAL A 18 -12.942 1.740 5.977 1.00 1.09 C ATOM 0 H VAL A 18 -14.202 2.470 8.195 1.00 0.85 H new ATOM 0 HA VAL A 18 -12.847 -0.126 7.991 1.00 1.03 H new ATOM 0 HB VAL A 18 -12.021 2.803 7.617 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -10.230 1.892 6.162 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -10.071 1.291 7.830 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -10.746 0.237 6.564 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -12.480 2.362 5.210 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -13.012 0.713 5.618 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -13.941 2.117 6.196 1.00 1.09 H new ATOM 286 N CYS A 19 -11.721 1.985 10.245 1.00 0.93 N ATOM 287 CA CYS A 19 -10.888 2.017 11.487 1.00 0.99 C ATOM 288 C CYS A 19 -11.603 1.304 12.636 1.00 1.04 C ATOM 289 O CYS A 19 -10.993 0.592 13.411 1.00 1.27 O ATOM 290 CB CYS A 19 -10.700 3.494 11.808 1.00 0.93 C ATOM 291 SG CYS A 19 -9.431 4.193 10.722 1.00 1.05 S ATOM 0 H CYS A 19 -12.128 2.880 9.974 1.00 0.93 H new ATOM 0 HA CYS A 19 -9.935 1.507 11.348 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -11.641 4.028 11.676 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -10.408 3.616 12.851 1.00 0.93 H new ATOM 296 N GLY A 20 -12.894 1.492 12.749 1.00 1.09 N ATOM 297 CA GLY A 20 -13.661 0.832 13.843 1.00 1.26 C ATOM 298 C GLY A 20 -13.126 1.280 15.209 1.00 1.30 C ATOM 299 O GLY A 20 -13.323 0.610 16.206 1.00 1.50 O ATOM 0 H GLY A 20 -13.450 2.078 12.126 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -14.718 1.083 13.758 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -13.582 -0.251 13.751 1.00 1.26 H new ATOM 303 N GLU A 21 -12.450 2.403 15.264 1.00 1.60 N ATOM 304 CA GLU A 21 -11.903 2.890 16.561 1.00 1.74 C ATOM 305 C GLU A 21 -11.611 4.393 16.478 1.00 1.67 C ATOM 306 O GLU A 21 -11.472 4.946 15.402 1.00 1.99 O ATOM 307 CB GLU A 21 -10.610 2.099 16.766 1.00 2.08 C ATOM 308 CG GLU A 21 -10.076 2.341 18.182 1.00 2.54 C ATOM 309 CD GLU A 21 -8.775 1.555 18.404 1.00 3.22 C ATOM 310 OE1 GLU A 21 -8.439 0.731 17.566 1.00 3.49 O ATOM 311 OE2 GLU A 21 -8.130 1.797 19.412 1.00 3.90 O ATOM 0 H GLU A 21 -12.255 3.002 14.462 1.00 1.60 H new ATOM 0 HA GLU A 21 -12.601 2.748 17.386 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -10.795 1.036 16.613 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -9.866 2.402 16.029 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -9.896 3.405 18.333 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -10.822 2.037 18.916 1.00 2.54 H new ATOM 318 N ARG A 22 -11.513 5.055 17.604 1.00 1.74 N ATOM 319 CA ARG A 22 -11.227 6.516 17.600 1.00 1.98 C ATOM 320 C ARG A 22 -9.803 6.778 18.099 1.00 2.07 C ATOM 321 O ARG A 22 -9.508 7.821 18.651 1.00 2.34 O ATOM 322 CB ARG A 22 -12.256 7.132 18.550 1.00 2.24 C ATOM 323 CG ARG A 22 -13.664 6.881 18.004 1.00 2.68 C ATOM 324 CD ARG A 22 -14.699 7.565 18.903 1.00 3.12 C ATOM 325 NE ARG A 22 -14.522 6.949 20.248 1.00 3.76 N ATOM 326 CZ ARG A 22 -15.352 6.029 20.658 1.00 4.38 C ATOM 327 NH1 ARG A 22 -16.429 6.367 21.314 1.00 5.04 N ATOM 328 NH2 ARG A 22 -15.106 4.772 20.411 1.00 4.68 N ATOM 0 H ARG A 22 -11.620 4.640 18.530 1.00 1.74 H new ATOM 0 HA ARG A 22 -11.296 6.945 16.600 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -12.156 6.696 19.544 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -12.079 8.203 18.652 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -13.743 7.264 16.987 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -13.860 5.810 17.958 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -14.537 8.642 18.940 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -15.710 7.407 18.528 1.00 3.12 H new ATOM 0 HE ARG A 22 -13.753 7.246 20.848 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -16.622 7.350 21.506 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -17.078 5.648 21.634 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -14.265 4.508 19.898 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -15.755 4.053 20.731 1.00 4.68 H new ATOM 342 N GLY A 23 -8.922 5.829 17.912 1.00 2.11 N ATOM 343 CA GLY A 23 -7.514 5.994 18.373 1.00 2.42 C ATOM 344 C GLY A 23 -6.795 7.043 17.522 1.00 2.30 C ATOM 345 O GLY A 23 -5.799 7.604 17.940 1.00 2.34 O ATOM 0 H GLY A 23 -9.122 4.939 17.455 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -7.500 6.294 19.421 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -6.989 5.041 18.308 1.00 2.42 H new ATOM 349 N PHE A 24 -7.275 7.306 16.328 1.00 2.29 N ATOM 350 CA PHE A 24 -6.592 8.311 15.458 1.00 2.27 C ATOM 351 C PHE A 24 -6.820 9.731 15.991 1.00 2.05 C ATOM 352 O PHE A 24 -7.936 10.197 16.113 1.00 2.01 O ATOM 353 CB PHE A 24 -7.186 8.121 14.047 1.00 2.47 C ATOM 354 CG PHE A 24 -8.654 8.509 13.995 1.00 2.21 C ATOM 355 CD1 PHE A 24 -9.644 7.551 14.251 1.00 2.15 C ATOM 356 CD2 PHE A 24 -9.023 9.822 13.669 1.00 2.54 C ATOM 357 CE1 PHE A 24 -10.998 7.906 14.187 1.00 2.24 C ATOM 358 CE2 PHE A 24 -10.378 10.175 13.603 1.00 2.65 C ATOM 359 CZ PHE A 24 -11.364 9.217 13.863 1.00 2.41 C ATOM 0 H PHE A 24 -8.104 6.871 15.923 1.00 2.29 H new ATOM 0 HA PHE A 24 -5.511 8.169 15.442 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -6.625 8.724 13.333 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -7.074 7.080 13.743 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -9.363 6.538 14.498 1.00 2.15 H new ATOM 0 HD2 PHE A 24 -8.262 10.562 13.469 1.00 2.54 H new ATOM 0 HE1 PHE A 24 -11.760 7.167 14.388 1.00 2.24 H new ATOM 0 HE2 PHE A 24 -10.661 11.186 13.351 1.00 2.65 H new ATOM 0 HZ PHE A 24 -12.408 9.490 13.814 1.00 2.41 H new ATOM 369 N PHE A 25 -5.752 10.410 16.321 1.00 2.09 N ATOM 370 CA PHE A 25 -5.863 11.797 16.853 1.00 2.06 C ATOM 371 C PHE A 25 -6.184 12.771 15.717 1.00 1.84 C ATOM 372 O PHE A 25 -6.811 13.793 15.919 1.00 1.94 O ATOM 373 CB PHE A 25 -4.487 12.109 17.448 1.00 2.36 C ATOM 374 CG PHE A 25 -4.271 11.274 18.687 1.00 2.71 C ATOM 375 CD1 PHE A 25 -3.710 9.996 18.575 1.00 3.31 C ATOM 376 CD2 PHE A 25 -4.635 11.771 19.945 1.00 3.27 C ATOM 377 CE1 PHE A 25 -3.511 9.216 19.719 1.00 4.18 C ATOM 378 CE2 PHE A 25 -4.434 10.990 21.090 1.00 4.14 C ATOM 379 CZ PHE A 25 -3.872 9.713 20.977 1.00 4.50 C ATOM 0 H PHE A 25 -4.798 10.057 16.243 1.00 2.09 H new ATOM 0 HA PHE A 25 -6.658 11.892 17.593 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -3.707 11.900 16.716 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.418 13.169 17.694 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -3.431 9.612 17.605 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -5.070 12.756 20.032 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -3.079 8.230 19.632 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -4.713 11.373 22.061 1.00 4.14 H new ATOM 0 HZ PHE A 25 -3.717 9.111 21.860 1.00 4.50 H new ATOM 389 N TYR A 26 -5.736 12.465 14.520 1.00 1.73 N ATOM 390 CA TYR A 26 -5.982 13.371 13.350 1.00 1.67 C ATOM 391 C TYR A 26 -5.446 14.773 13.653 1.00 1.87 C ATOM 392 O TYR A 26 -6.065 15.770 13.332 1.00 2.01 O ATOM 393 CB TYR A 26 -7.504 13.405 13.147 1.00 1.64 C ATOM 394 CG TYR A 26 -7.836 13.360 11.667 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.139 14.172 10.757 1.00 1.89 C ATOM 396 CD2 TYR A 26 -8.849 12.511 11.205 1.00 2.15 C ATOM 397 CE1 TYR A 26 -7.454 14.130 9.394 1.00 2.02 C ATOM 398 CE2 TYR A 26 -9.165 12.471 9.841 1.00 2.38 C ATOM 399 CZ TYR A 26 -8.468 13.280 8.936 1.00 2.05 C ATOM 400 OH TYR A 26 -8.781 13.242 7.593 1.00 2.39 O ATOM 0 H TYR A 26 -5.207 11.621 14.302 1.00 1.73 H new ATOM 0 HA TYR A 26 -5.476 13.017 12.452 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -7.965 12.559 13.657 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -7.918 14.310 13.593 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -6.359 14.830 11.110 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -9.388 11.886 11.902 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -6.915 14.753 8.696 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -9.947 11.815 9.487 1.00 2.38 H new ATOM 0 HH TYR A 26 -9.506 12.600 7.444 1.00 2.39 H new ATOM 410 N THR A 27 -4.298 14.846 14.276 1.00 2.11 N ATOM 411 CA THR A 27 -3.705 16.170 14.617 1.00 2.44 C ATOM 412 C THR A 27 -3.050 16.795 13.368 1.00 2.63 C ATOM 413 O THR A 27 -2.152 16.208 12.796 1.00 2.92 O ATOM 414 CB THR A 27 -2.654 15.868 15.696 1.00 2.86 C ATOM 415 OG1 THR A 27 -2.044 17.082 16.111 1.00 3.33 O ATOM 416 CG2 THR A 27 -1.581 14.919 15.146 1.00 3.59 C ATOM 0 H THR A 27 -3.744 14.039 14.564 1.00 2.11 H new ATOM 0 HA THR A 27 -4.450 16.883 14.969 1.00 2.44 H new ATOM 0 HB THR A 27 -3.145 15.391 16.544 1.00 2.86 H new ATOM 0 HG1 THR A 27 -1.374 16.892 16.801 1.00 3.33 H new ATOM 0 HG21 THR A 27 -0.844 14.715 15.922 1.00 3.59 H new ATOM 0 HG22 THR A 27 -2.047 13.985 14.833 1.00 3.59 H new ATOM 0 HG23 THR A 27 -1.089 15.383 14.291 1.00 3.59 H new ATOM 424 N PRO A 28 -3.519 17.962 12.969 1.00 2.83 N ATOM 425 CA PRO A 28 -2.950 18.624 11.771 1.00 3.27 C ATOM 426 C PRO A 28 -1.642 19.339 12.118 1.00 3.39 C ATOM 427 O PRO A 28 -1.654 20.442 12.632 1.00 3.34 O ATOM 428 CB PRO A 28 -4.017 19.639 11.380 1.00 3.69 C ATOM 429 CG PRO A 28 -4.764 19.941 12.643 1.00 3.60 C ATOM 430 CD PRO A 28 -4.597 18.764 13.572 1.00 3.06 C ATOM 0 HA PRO A 28 -2.715 17.920 10.973 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -3.567 20.541 10.965 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -4.683 19.235 10.617 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -4.380 20.850 13.106 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -5.819 20.113 12.431 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -4.334 19.088 14.579 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -5.520 18.190 13.653 1.00 3.06 H new ATOM 438 N LYS A 29 -0.518 18.732 11.831 1.00 3.87 N ATOM 439 CA LYS A 29 0.788 19.387 12.131 1.00 4.17 C ATOM 440 C LYS A 29 1.098 20.450 11.067 1.00 3.92 C ATOM 441 O LYS A 29 2.125 20.408 10.417 1.00 4.24 O ATOM 442 CB LYS A 29 1.830 18.264 12.089 1.00 4.89 C ATOM 443 CG LYS A 29 1.617 17.315 13.272 1.00 5.31 C ATOM 444 CD LYS A 29 2.664 16.197 13.222 1.00 6.11 C ATOM 445 CE LYS A 29 2.457 15.234 14.396 1.00 6.67 C ATOM 446 NZ LYS A 29 2.971 15.954 15.596 1.00 7.38 N ATOM 0 H LYS A 29 -0.450 17.809 11.401 1.00 3.87 H new ATOM 0 HA LYS A 29 0.782 19.890 13.098 1.00 4.17 H new ATOM 0 HB2 LYS A 29 1.749 17.715 11.151 1.00 4.89 H new ATOM 0 HB3 LYS A 29 2.834 18.686 12.125 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.698 17.863 14.211 1.00 5.31 H new ATOM 0 HG3 LYS A 29 0.614 16.891 13.236 1.00 5.31 H new ATOM 0 HD2 LYS A 29 2.586 15.656 12.279 1.00 6.11 H new ATOM 0 HD3 LYS A 29 3.666 16.624 13.263 1.00 6.11 H new ATOM 0 HE2 LYS A 29 1.404 14.978 14.513 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.996 14.300 14.238 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 3.625 15.336 16.118 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 3.473 16.814 15.296 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 2.175 16.215 16.212 1.00 7.38 H new ATOM 460 N THR A 30 0.215 21.401 10.888 1.00 3.73 N ATOM 461 CA THR A 30 0.446 22.468 9.871 1.00 3.92 C ATOM 462 C THR A 30 -0.526 23.638 10.079 1.00 4.29 C ATOM 463 O THR A 30 -0.170 24.786 9.891 1.00 4.57 O ATOM 464 CB THR A 30 0.198 21.804 8.511 1.00 3.99 C ATOM 465 OG1 THR A 30 0.307 22.782 7.486 1.00 4.20 O ATOM 466 CG2 THR A 30 -1.208 21.195 8.475 1.00 4.44 C ATOM 0 H THR A 30 -0.660 21.483 11.406 1.00 3.73 H new ATOM 0 HA THR A 30 1.453 22.877 9.945 1.00 3.92 H new ATOM 0 HB THR A 30 0.936 21.017 8.357 1.00 3.99 H new ATOM 0 HG1 THR A 30 0.310 22.340 6.611 1.00 4.20 H new ATOM 0 HG21 THR A 30 -1.376 20.725 7.506 1.00 4.44 H new ATOM 0 HG22 THR A 30 -1.301 20.446 9.262 1.00 4.44 H new ATOM 0 HG23 THR A 30 -1.948 21.979 8.632 1.00 4.44 H new ATOM 474 N ARG A 31 -1.752 23.356 10.457 1.00 4.63 N ATOM 475 CA ARG A 31 -2.749 24.444 10.670 1.00 5.24 C ATOM 476 C ARG A 31 -3.779 24.010 11.718 1.00 5.26 C ATOM 477 O ARG A 31 -4.669 23.230 11.437 1.00 5.68 O ATOM 478 CB ARG A 31 -3.446 24.642 9.318 1.00 5.68 C ATOM 479 CG ARG A 31 -2.485 25.274 8.307 1.00 6.06 C ATOM 480 CD ARG A 31 -3.208 25.465 6.971 1.00 6.74 C ATOM 481 NE ARG A 31 -2.132 25.809 5.993 1.00 7.24 N ATOM 482 CZ ARG A 31 -1.261 24.903 5.620 1.00 8.20 C ATOM 483 NH1 ARG A 31 -1.632 23.664 5.437 1.00 8.82 N ATOM 484 NH2 ARG A 31 -0.015 25.241 5.429 1.00 8.74 N ATOM 0 H ARG A 31 -2.102 22.413 10.627 1.00 4.63 H new ATOM 0 HA ARG A 31 -2.275 25.360 11.023 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -3.801 23.683 8.941 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -4.322 25.279 9.443 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -2.126 26.233 8.680 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -1.611 24.637 8.172 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -3.735 24.558 6.675 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -3.952 26.259 7.035 1.00 6.74 H new ATOM 0 HE ARG A 31 -2.075 26.754 5.613 1.00 7.24 H new ATOM 0 HH11 ARG A 31 -2.605 23.396 5.584 1.00 8.82 H new ATOM 0 HH12 ARG A 31 -0.949 22.965 5.147 1.00 8.82 H new ATOM 0 HH21 ARG A 31 0.279 26.208 5.570 1.00 8.74 H new ATOM 0 HH22 ARG A 31 0.665 24.539 5.139 1.00 8.74 H new ATOM 498 N ARG A 32 -3.659 24.509 12.922 1.00 5.15 N ATOM 499 CA ARG A 32 -4.625 24.129 13.995 1.00 5.44 C ATOM 500 C ARG A 32 -6.049 24.579 13.630 1.00 5.23 C ATOM 501 O ARG A 32 -7.009 23.867 13.858 1.00 5.46 O ATOM 502 CB ARG A 32 -4.116 24.827 15.263 1.00 5.71 C ATOM 503 CG ARG A 32 -4.200 26.343 15.094 1.00 6.10 C ATOM 504 CD ARG A 32 -3.519 27.032 16.279 1.00 6.55 C ATOM 505 NE ARG A 32 -2.116 27.269 15.833 1.00 6.95 N ATOM 506 CZ ARG A 32 -1.166 26.449 16.191 1.00 7.33 C ATOM 507 NH1 ARG A 32 -0.739 26.444 17.424 1.00 7.51 N ATOM 508 NH2 ARG A 32 -0.638 25.639 15.314 1.00 7.82 N ATOM 0 H ARG A 32 -2.932 25.165 13.208 1.00 5.15 H new ATOM 0 HA ARG A 32 -4.682 23.049 14.135 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -4.709 24.515 16.123 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -3.086 24.531 15.462 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -3.720 26.642 14.162 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -5.243 26.654 15.030 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -4.017 27.969 16.530 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -3.549 26.406 17.171 1.00 6.55 H new ATOM 0 HE ARG A 32 -1.898 28.074 15.246 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -1.148 27.081 18.108 1.00 7.51 H new ATOM 0 HH12 ARG A 32 0.003 25.803 17.704 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -0.968 25.647 14.349 1.00 7.82 H new ATOM 0 HH22 ARG A 32 0.105 24.998 15.594 1.00 7.82 H new ATOM 522 N TYR A 33 -6.187 25.752 13.062 1.00 5.08 N ATOM 523 CA TYR A 33 -7.543 26.253 12.676 1.00 5.04 C ATOM 524 C TYR A 33 -7.417 27.311 11.564 1.00 5.16 C ATOM 525 O TYR A 33 -7.048 28.436 11.836 1.00 5.30 O ATOM 526 CB TYR A 33 -8.124 26.878 13.950 1.00 5.17 C ATOM 527 CG TYR A 33 -9.325 26.083 14.411 1.00 5.45 C ATOM 528 CD1 TYR A 33 -10.441 25.952 13.575 1.00 5.86 C ATOM 529 CD2 TYR A 33 -9.320 25.474 15.671 1.00 5.78 C ATOM 530 CE1 TYR A 33 -11.552 25.213 13.999 1.00 6.49 C ATOM 531 CE2 TYR A 33 -10.431 24.735 16.096 1.00 6.42 C ATOM 532 CZ TYR A 33 -11.546 24.604 15.260 1.00 6.74 C ATOM 533 OH TYR A 33 -12.640 23.874 15.678 1.00 7.61 O ATOM 0 H TYR A 33 -5.417 26.386 12.849 1.00 5.08 H new ATOM 0 HA TYR A 33 -8.181 25.457 12.292 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -7.367 26.897 14.734 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -8.412 27.912 13.760 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -10.445 26.421 12.602 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -8.459 25.574 16.316 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -12.413 25.113 13.354 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -10.428 24.266 17.069 1.00 6.42 H new ATOM 0 HH TYR A 33 -12.472 23.518 16.575 1.00 7.61 H new ATOM 543 N PRO A 34 -7.724 26.927 10.340 1.00 5.49 N ATOM 544 CA PRO A 34 -7.626 27.885 9.214 1.00 5.92 C ATOM 545 C PRO A 34 -8.800 28.877 9.228 1.00 5.57 C ATOM 546 O PRO A 34 -8.654 30.006 9.659 1.00 5.81 O ATOM 547 CB PRO A 34 -7.655 26.993 7.974 1.00 6.70 C ATOM 548 CG PRO A 34 -8.343 25.731 8.398 1.00 6.61 C ATOM 549 CD PRO A 34 -8.179 25.598 9.892 1.00 5.90 C ATOM 0 HA PRO A 34 -6.729 28.503 9.259 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -8.191 27.476 7.157 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -6.646 26.788 7.616 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -9.399 25.763 8.131 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -7.911 24.870 7.888 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -9.118 25.319 10.370 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -7.452 24.825 10.143 1.00 5.90 H new ATOM 557 N GLY A 35 -9.953 28.473 8.753 1.00 5.33 N ATOM 558 CA GLY A 35 -11.126 29.399 8.730 1.00 5.19 C ATOM 559 C GLY A 35 -12.358 28.707 9.325 1.00 4.76 C ATOM 560 O GLY A 35 -13.460 28.865 8.837 1.00 4.88 O ATOM 0 H GLY A 35 -10.132 27.541 8.380 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -10.897 30.301 9.297 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -11.333 29.710 7.706 1.00 5.19 H new ATOM 564 N ASP A 36 -12.181 27.950 10.381 1.00 4.69 N ATOM 565 CA ASP A 36 -13.339 27.243 11.029 1.00 4.67 C ATOM 566 C ASP A 36 -14.170 26.462 9.998 1.00 4.10 C ATOM 567 O ASP A 36 -13.844 26.419 8.830 1.00 4.44 O ATOM 568 CB ASP A 36 -14.188 28.358 11.651 1.00 5.56 C ATOM 569 CG ASP A 36 -13.398 29.071 12.755 1.00 6.13 C ATOM 570 OD1 ASP A 36 -12.476 28.473 13.288 1.00 6.33 O ATOM 571 OD2 ASP A 36 -13.733 30.206 13.052 1.00 6.62 O ATOM 0 H ASP A 36 -11.278 27.788 10.828 1.00 4.69 H new ATOM 0 HA ASP A 36 -12.997 26.515 11.764 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -14.481 29.074 10.883 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -15.106 27.939 12.063 1.00 5.56 H new ATOM 576 N VAL A 37 -15.246 25.853 10.438 1.00 3.72 N ATOM 577 CA VAL A 37 -16.138 25.065 9.520 1.00 3.62 C ATOM 578 C VAL A 37 -15.327 24.135 8.585 1.00 2.97 C ATOM 579 O VAL A 37 -15.056 23.000 8.933 1.00 3.19 O ATOM 580 CB VAL A 37 -16.928 26.121 8.733 1.00 4.22 C ATOM 581 CG1 VAL A 37 -17.868 25.429 7.743 1.00 4.61 C ATOM 582 CG2 VAL A 37 -17.758 26.965 9.705 1.00 4.89 C ATOM 0 H VAL A 37 -15.551 25.868 11.411 1.00 3.72 H new ATOM 0 HA VAL A 37 -16.798 24.396 10.073 1.00 3.62 H new ATOM 0 HB VAL A 37 -16.232 26.760 8.190 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -18.427 26.181 7.186 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -17.284 24.823 7.050 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -18.563 24.789 8.287 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -18.319 27.715 9.148 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -18.451 26.321 10.246 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -17.095 27.461 10.414 1.00 4.89 H new ATOM 592 N LYS A 38 -14.942 24.593 7.411 1.00 2.51 N ATOM 593 CA LYS A 38 -14.160 23.718 6.484 1.00 2.08 C ATOM 594 C LYS A 38 -12.685 23.721 6.893 1.00 1.89 C ATOM 595 O LYS A 38 -12.024 24.742 6.857 1.00 2.21 O ATOM 596 CB LYS A 38 -14.336 24.344 5.098 1.00 2.37 C ATOM 597 CG LYS A 38 -15.787 24.180 4.636 1.00 2.95 C ATOM 598 CD LYS A 38 -15.956 24.808 3.250 1.00 3.66 C ATOM 599 CE LYS A 38 -17.406 24.645 2.787 1.00 4.47 C ATOM 600 NZ LYS A 38 -17.609 25.710 1.765 1.00 5.23 N ATOM 0 H LYS A 38 -15.137 25.531 7.061 1.00 2.51 H new ATOM 0 HA LYS A 38 -14.499 22.682 6.503 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -14.072 25.401 5.130 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -13.662 23.868 4.386 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -16.052 23.123 4.603 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -16.462 24.656 5.347 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -15.691 25.865 3.283 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -15.281 24.332 2.539 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -17.576 23.655 2.364 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -18.101 24.759 3.619 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -18.582 25.661 1.401 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -17.448 26.642 2.198 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -16.939 25.572 0.982 1.00 5.23 H new ATOM 614 N ARG A 39 -12.172 22.585 7.287 1.00 1.82 N ATOM 615 CA ARG A 39 -10.745 22.503 7.710 1.00 2.18 C ATOM 616 C ARG A 39 -9.810 22.615 6.505 1.00 2.05 C ATOM 617 O ARG A 39 -8.763 23.232 6.574 1.00 2.60 O ATOM 618 CB ARG A 39 -10.600 21.140 8.393 1.00 2.64 C ATOM 619 CG ARG A 39 -11.352 21.162 9.727 1.00 3.18 C ATOM 620 CD ARG A 39 -11.149 19.832 10.459 1.00 3.80 C ATOM 621 NE ARG A 39 -12.020 18.849 9.753 1.00 4.27 N ATOM 622 CZ ARG A 39 -12.056 17.608 10.155 1.00 4.66 C ATOM 623 NH1 ARG A 39 -12.251 17.337 11.417 1.00 4.95 N ATOM 624 NH2 ARG A 39 -11.897 16.638 9.296 1.00 5.15 N ATOM 0 H ARG A 39 -12.685 21.705 7.334 1.00 1.82 H new ATOM 0 HA ARG A 39 -10.476 23.319 8.380 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.998 20.354 7.751 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.547 20.914 8.559 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -10.993 21.986 10.344 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -12.414 21.334 9.553 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -10.104 19.523 10.428 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -11.425 19.917 11.510 1.00 3.80 H new ATOM 0 HE ARG A 39 -12.586 19.146 8.958 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -12.375 18.095 12.088 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -12.279 16.367 11.732 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -11.744 16.850 8.310 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -11.925 15.668 9.611 1.00 5.15 H new ATOM 638 N GLY A 40 -10.174 22.003 5.411 1.00 1.61 N ATOM 639 CA GLY A 40 -9.309 22.043 4.197 1.00 1.60 C ATOM 640 C GLY A 40 -8.793 20.632 3.926 1.00 1.44 C ATOM 641 O GLY A 40 -8.737 20.187 2.795 1.00 1.40 O ATOM 0 H GLY A 40 -11.039 21.473 5.305 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.874 22.411 3.341 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -8.476 22.729 4.348 1.00 1.60 H new ATOM 645 N ILE A 41 -8.435 19.921 4.965 1.00 1.46 N ATOM 646 CA ILE A 41 -7.940 18.523 4.786 1.00 1.41 C ATOM 647 C ILE A 41 -9.090 17.651 4.282 1.00 1.15 C ATOM 648 O ILE A 41 -8.915 16.813 3.418 1.00 1.07 O ATOM 649 CB ILE A 41 -7.478 18.080 6.180 1.00 1.67 C ATOM 650 CG1 ILE A 41 -6.325 18.977 6.635 1.00 2.11 C ATOM 651 CG2 ILE A 41 -7.001 16.626 6.137 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.021 18.713 8.111 1.00 2.49 C ATOM 0 H ILE A 41 -8.464 20.249 5.930 1.00 1.46 H new ATOM 0 HA ILE A 41 -7.129 18.444 4.062 1.00 1.41 H new ATOM 0 HB ILE A 41 -8.311 18.162 6.878 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -5.439 18.782 6.030 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -6.587 20.025 6.489 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -6.675 16.320 7.131 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -7.819 15.984 5.810 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -6.169 16.537 5.439 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -5.199 19.353 8.433 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -6.906 18.930 8.709 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -5.741 17.668 8.243 1.00 2.49 H new ATOM 664 N VAL A 42 -10.270 17.863 4.806 1.00 1.09 N ATOM 665 CA VAL A 42 -11.451 17.068 4.351 1.00 0.95 C ATOM 666 C VAL A 42 -11.703 17.348 2.863 1.00 0.76 C ATOM 667 O VAL A 42 -12.066 16.468 2.106 1.00 0.70 O ATOM 668 CB VAL A 42 -12.619 17.534 5.235 1.00 1.06 C ATOM 669 CG1 VAL A 42 -12.915 19.017 4.993 1.00 1.33 C ATOM 670 CG2 VAL A 42 -13.866 16.705 4.916 1.00 1.72 C ATOM 0 H VAL A 42 -10.467 18.553 5.530 1.00 1.09 H new ATOM 0 HA VAL A 42 -11.309 15.991 4.446 1.00 0.95 H new ATOM 0 HB VAL A 42 -12.344 17.397 6.281 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -13.745 19.331 5.627 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -12.031 19.608 5.233 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -13.180 19.169 3.947 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -14.693 17.036 5.543 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -14.131 16.836 3.867 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -13.662 15.652 5.110 1.00 1.72 H new ATOM 680 N GLU A 43 -11.482 18.568 2.444 1.00 0.80 N ATOM 681 CA GLU A 43 -11.671 18.924 1.005 1.00 0.81 C ATOM 682 C GLU A 43 -10.627 18.208 0.129 1.00 0.77 C ATOM 683 O GLU A 43 -10.753 18.164 -1.081 1.00 0.77 O ATOM 684 CB GLU A 43 -11.465 20.440 0.929 1.00 1.09 C ATOM 685 CG GLU A 43 -12.651 21.159 1.580 1.00 1.81 C ATOM 686 CD GLU A 43 -12.440 22.681 1.536 1.00 2.31 C ATOM 687 OE1 GLU A 43 -11.342 23.110 1.211 1.00 2.70 O ATOM 688 OE2 GLU A 43 -13.386 23.394 1.826 1.00 2.92 O ATOM 0 H GLU A 43 -11.177 19.337 3.040 1.00 0.80 H new ATOM 0 HA GLU A 43 -12.655 18.624 0.644 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -10.539 20.716 1.434 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -11.366 20.751 -0.111 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -13.573 20.897 1.061 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.762 20.830 2.613 1.00 1.81 H new ATOM 695 N GLN A 44 -9.589 17.670 0.727 1.00 0.82 N ATOM 696 CA GLN A 44 -8.524 16.981 -0.072 1.00 0.88 C ATOM 697 C GLN A 44 -9.112 15.805 -0.862 1.00 0.72 C ATOM 698 O GLN A 44 -8.829 15.641 -2.035 1.00 0.77 O ATOM 699 CB GLN A 44 -7.516 16.483 0.971 1.00 1.02 C ATOM 700 CG GLN A 44 -6.355 15.763 0.280 1.00 1.35 C ATOM 701 CD GLN A 44 -5.361 15.276 1.336 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.740 14.631 2.294 1.00 1.78 O ATOM 703 NE2 GLN A 44 -4.095 15.566 1.205 1.00 2.25 N ATOM 0 H GLN A 44 -9.433 17.678 1.735 1.00 0.82 H new ATOM 0 HA GLN A 44 -8.066 17.645 -0.805 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.138 17.324 1.553 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.008 15.807 1.670 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -6.729 14.919 -0.300 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -5.859 16.436 -0.419 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -3.776 16.107 0.401 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -3.425 15.251 1.906 1.00 2.25 H new ATOM 712 N CYS A 45 -9.926 14.991 -0.238 1.00 0.61 N ATOM 713 CA CYS A 45 -10.530 13.831 -0.965 1.00 0.57 C ATOM 714 C CYS A 45 -11.780 14.269 -1.746 1.00 0.57 C ATOM 715 O CYS A 45 -12.247 13.566 -2.622 1.00 0.88 O ATOM 716 CB CYS A 45 -10.902 12.817 0.120 1.00 0.65 C ATOM 717 SG CYS A 45 -9.414 12.274 1.007 1.00 0.80 S ATOM 0 H CYS A 45 -10.198 15.079 0.741 1.00 0.61 H new ATOM 0 HA CYS A 45 -9.838 13.409 -1.694 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.608 13.264 0.819 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.400 11.958 -0.330 1.00 0.65 H new ATOM 722 N CYS A 46 -12.331 15.417 -1.432 1.00 0.61 N ATOM 723 CA CYS A 46 -13.552 15.889 -2.159 1.00 0.71 C ATOM 724 C CYS A 46 -13.260 16.059 -3.656 1.00 0.74 C ATOM 725 O CYS A 46 -13.994 15.574 -4.496 1.00 0.85 O ATOM 726 CB CYS A 46 -13.901 17.238 -1.521 1.00 0.81 C ATOM 727 SG CYS A 46 -15.240 17.036 -0.309 1.00 1.17 S ATOM 0 H CYS A 46 -11.989 16.046 -0.706 1.00 0.61 H new ATOM 0 HA CYS A 46 -14.373 15.176 -2.081 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -13.020 17.656 -1.033 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -14.204 17.945 -2.293 1.00 0.81 H new ATOM 732 N THR A 47 -12.199 16.750 -3.992 1.00 0.72 N ATOM 733 CA THR A 47 -11.860 16.961 -5.435 1.00 0.83 C ATOM 734 C THR A 47 -11.238 15.700 -6.047 1.00 0.77 C ATOM 735 O THR A 47 -11.524 15.348 -7.177 1.00 0.89 O ATOM 736 CB THR A 47 -10.856 18.115 -5.443 1.00 0.92 C ATOM 737 OG1 THR A 47 -9.864 17.883 -4.452 1.00 1.23 O ATOM 738 CG2 THR A 47 -11.582 19.429 -5.148 1.00 1.59 C ATOM 0 H THR A 47 -11.552 17.178 -3.330 1.00 0.72 H new ATOM 0 HA THR A 47 -12.747 17.183 -6.029 1.00 0.83 H new ATOM 0 HB THR A 47 -10.382 18.179 -6.423 1.00 0.92 H new ATOM 0 HG1 THR A 47 -9.218 18.620 -4.456 1.00 1.23 H new ATOM 0 HG21 THR A 47 -10.865 20.250 -5.154 1.00 1.59 H new ATOM 0 HG22 THR A 47 -12.341 19.604 -5.910 1.00 1.59 H new ATOM 0 HG23 THR A 47 -12.058 19.370 -4.169 1.00 1.59 H new ATOM 746 N SER A 48 -10.389 15.022 -5.316 1.00 0.65 N ATOM 747 CA SER A 48 -9.743 13.786 -5.861 1.00 0.67 C ATOM 748 C SER A 48 -9.976 12.600 -4.922 1.00 0.57 C ATOM 749 O SER A 48 -10.202 12.769 -3.741 1.00 0.52 O ATOM 750 CB SER A 48 -8.255 14.121 -5.948 1.00 0.77 C ATOM 751 OG SER A 48 -8.041 15.016 -7.032 1.00 1.19 O ATOM 0 H SER A 48 -10.115 15.270 -4.365 1.00 0.65 H new ATOM 0 HA SER A 48 -10.154 13.502 -6.830 1.00 0.67 H new ATOM 0 HB2 SER A 48 -7.916 14.572 -5.015 1.00 0.77 H new ATOM 0 HB3 SER A 48 -7.673 13.211 -6.092 1.00 0.77 H new ATOM 0 HG SER A 48 -7.088 15.236 -7.091 1.00 1.19 H new ATOM 757 N ILE A 49 -9.930 11.399 -5.444 1.00 0.67 N ATOM 758 CA ILE A 49 -10.161 10.195 -4.587 1.00 0.66 C ATOM 759 C ILE A 49 -8.871 9.826 -3.846 1.00 0.64 C ATOM 760 O ILE A 49 -7.842 9.599 -4.454 1.00 0.74 O ATOM 761 CB ILE A 49 -10.555 9.077 -5.560 1.00 0.80 C ATOM 762 CG1 ILE A 49 -11.791 9.496 -6.364 1.00 0.94 C ATOM 763 CG2 ILE A 49 -10.884 7.808 -4.771 1.00 1.19 C ATOM 764 CD1 ILE A 49 -12.027 8.494 -7.496 1.00 0.99 C ATOM 0 H ILE A 49 -9.742 11.200 -6.427 1.00 0.67 H new ATOM 0 HA ILE A 49 -10.930 10.366 -3.834 1.00 0.66 H new ATOM 0 HB ILE A 49 -9.724 8.889 -6.240 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -12.664 9.538 -5.713 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -11.650 10.496 -6.773 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -11.164 7.013 -5.462 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -10.010 7.499 -4.197 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -11.712 8.007 -4.091 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -12.906 8.792 -8.068 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -11.157 8.474 -8.152 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -12.187 7.501 -7.076 1.00 0.99 H new ATOM 776 N CYS A 50 -8.922 9.765 -2.538 1.00 0.63 N ATOM 777 CA CYS A 50 -7.700 9.413 -1.751 1.00 0.71 C ATOM 778 C CYS A 50 -7.513 7.891 -1.725 1.00 0.76 C ATOM 779 O CYS A 50 -8.470 7.140 -1.746 1.00 0.85 O ATOM 780 CB CYS A 50 -7.959 9.969 -0.348 1.00 0.74 C ATOM 781 SG CYS A 50 -8.090 11.775 -0.438 1.00 0.90 S ATOM 0 H CYS A 50 -9.758 9.944 -1.981 1.00 0.63 H new ATOM 0 HA CYS A 50 -6.788 9.828 -2.180 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -8.877 9.546 0.060 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -7.150 9.684 0.324 1.00 0.74 H new ATOM 786 N SER A 51 -6.285 7.434 -1.704 1.00 0.79 N ATOM 787 CA SER A 51 -6.022 5.961 -1.705 1.00 0.89 C ATOM 788 C SER A 51 -6.142 5.362 -0.298 1.00 0.76 C ATOM 789 O SER A 51 -5.998 6.042 0.699 1.00 0.66 O ATOM 790 CB SER A 51 -4.591 5.821 -2.221 1.00 1.04 C ATOM 791 OG SER A 51 -3.688 6.331 -1.249 1.00 1.01 O ATOM 0 H SER A 51 -5.450 8.020 -1.686 1.00 0.79 H new ATOM 0 HA SER A 51 -6.747 5.428 -2.321 1.00 0.89 H new ATOM 0 HB2 SER A 51 -4.368 4.774 -2.427 1.00 1.04 H new ATOM 0 HB3 SER A 51 -4.476 6.363 -3.160 1.00 1.04 H new ATOM 0 HG SER A 51 -2.769 6.241 -1.577 1.00 1.01 H new ATOM 797 N LEU A 52 -6.396 4.079 -0.228 1.00 0.80 N ATOM 798 CA LEU A 52 -6.524 3.387 1.090 1.00 0.76 C ATOM 799 C LEU A 52 -5.223 3.517 1.891 1.00 0.65 C ATOM 800 O LEU A 52 -5.240 3.699 3.094 1.00 0.59 O ATOM 801 CB LEU A 52 -6.803 1.918 0.752 1.00 0.92 C ATOM 802 CG LEU A 52 -6.954 1.104 2.042 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.175 1.596 2.823 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.134 -0.375 1.690 1.00 1.25 C ATOM 0 H LEU A 52 -6.522 3.474 -1.040 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.316 3.819 1.701 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.711 1.840 0.154 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -5.989 1.514 0.150 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.062 1.228 2.655 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.279 1.015 3.739 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.047 2.649 3.074 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.070 1.475 2.213 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.242 -0.956 2.606 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.026 -0.497 1.076 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.262 -0.726 1.138 1.00 1.25 H new ATOM 816 N TYR A 53 -4.095 3.408 1.230 1.00 0.69 N ATOM 817 CA TYR A 53 -2.780 3.505 1.945 1.00 0.69 C ATOM 818 C TYR A 53 -2.706 4.815 2.733 1.00 0.61 C ATOM 819 O TYR A 53 -2.223 4.847 3.851 1.00 0.60 O ATOM 820 CB TYR A 53 -1.724 3.466 0.843 1.00 0.85 C ATOM 821 CG TYR A 53 -0.339 3.413 1.446 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.243 2.175 1.749 1.00 1.06 C ATOM 823 CD2 TYR A 53 0.367 4.596 1.698 1.00 1.02 C ATOM 824 CE1 TYR A 53 1.528 2.120 2.303 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.653 4.540 2.250 1.00 1.19 C ATOM 826 CZ TYR A 53 2.233 3.303 2.553 1.00 1.25 C ATOM 827 OH TYR A 53 3.501 3.249 3.097 1.00 1.43 O ATOM 0 H TYR A 53 -4.027 3.256 0.224 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.636 2.699 2.665 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -1.885 2.596 0.207 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -1.818 4.347 0.208 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.300 1.262 1.555 1.00 1.06 H new ATOM 0 HD2 TYR A 53 -0.080 5.551 1.467 1.00 1.02 H new ATOM 0 HE1 TYR A 53 1.975 1.165 2.537 1.00 1.19 H new ATOM 0 HE2 TYR A 53 2.198 5.453 2.442 1.00 1.19 H new ATOM 0 HH TYR A 53 3.850 4.159 3.205 1.00 1.43 H new ATOM 837 N GLN A 54 -3.201 5.888 2.170 1.00 0.62 N ATOM 838 CA GLN A 54 -3.182 7.189 2.902 1.00 0.64 C ATOM 839 C GLN A 54 -4.141 7.117 4.095 1.00 0.52 C ATOM 840 O GLN A 54 -3.840 7.602 5.170 1.00 0.57 O ATOM 841 CB GLN A 54 -3.659 8.235 1.891 1.00 0.77 C ATOM 842 CG GLN A 54 -2.587 8.435 0.818 1.00 0.95 C ATOM 843 CD GLN A 54 -3.141 9.316 -0.305 1.00 1.21 C ATOM 844 OE1 GLN A 54 -4.340 9.423 -0.477 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.312 9.959 -1.081 1.00 1.58 N ATOM 0 H GLN A 54 -3.616 5.919 1.239 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.193 7.434 3.289 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.593 7.912 1.431 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -3.863 9.179 2.397 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -1.703 8.899 1.255 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.275 7.471 0.417 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -1.306 9.870 -0.938 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -2.670 10.551 -1.831 1.00 1.58 H new ATOM 854 N LEU A 55 -5.288 6.499 3.918 1.00 0.47 N ATOM 855 CA LEU A 55 -6.258 6.381 5.051 1.00 0.50 C ATOM 856 C LEU A 55 -5.620 5.577 6.185 1.00 0.49 C ATOM 857 O LEU A 55 -5.744 5.909 7.348 1.00 0.58 O ATOM 858 CB LEU A 55 -7.467 5.631 4.481 1.00 0.60 C ATOM 859 CG LEU A 55 -8.111 6.447 3.355 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.291 5.665 2.773 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.615 7.785 3.905 1.00 0.80 C ATOM 0 H LEU A 55 -5.591 6.074 3.042 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.545 7.352 5.453 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.155 4.658 4.102 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.196 5.448 5.270 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.370 6.632 2.577 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -9.751 6.243 1.972 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.937 4.713 2.377 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.027 5.481 3.556 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.072 8.361 3.100 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.354 7.603 4.685 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.778 8.345 4.322 1.00 0.80 H new ATOM 873 N GLU A 56 -4.920 4.528 5.839 1.00 0.47 N ATOM 874 CA GLU A 56 -4.241 3.689 6.873 1.00 0.57 C ATOM 875 C GLU A 56 -3.236 4.534 7.661 1.00 0.60 C ATOM 876 O GLU A 56 -3.103 4.394 8.862 1.00 0.71 O ATOM 877 CB GLU A 56 -3.530 2.580 6.093 1.00 0.64 C ATOM 878 CG GLU A 56 -4.564 1.564 5.592 1.00 1.05 C ATOM 879 CD GLU A 56 -3.873 0.440 4.806 1.00 1.42 C ATOM 880 OE1 GLU A 56 -2.709 0.597 4.465 1.00 2.07 O ATOM 881 OE2 GLU A 56 -4.520 -0.565 4.564 1.00 1.92 O ATOM 0 H GLU A 56 -4.788 4.214 4.878 1.00 0.47 H new ATOM 0 HA GLU A 56 -4.944 3.279 7.598 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.985 3.005 5.251 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -2.797 2.085 6.730 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.109 1.143 6.437 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.296 2.063 4.957 1.00 1.05 H new ATOM 888 N ASN A 57 -2.523 5.404 6.988 1.00 0.60 N ATOM 889 CA ASN A 57 -1.516 6.258 7.694 1.00 0.75 C ATOM 890 C ASN A 57 -2.200 7.157 8.724 1.00 0.82 C ATOM 891 O ASN A 57 -1.706 7.343 9.820 1.00 0.93 O ATOM 892 CB ASN A 57 -0.879 7.124 6.604 1.00 0.83 C ATOM 893 CG ASN A 57 -0.005 6.266 5.691 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.405 5.183 6.059 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.307 6.716 4.507 1.00 1.93 N ATOM 0 H ASN A 57 -2.594 5.560 5.982 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.783 5.651 8.225 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -1.657 7.615 6.019 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -0.278 7.911 7.060 1.00 0.83 H new ATOM 0 HD21 ASN A 57 0.896 6.158 3.888 1.00 1.93 H new ATOM 0 HD22 ASN A 57 -0.038 7.625 4.200 1.00 1.93 H new ATOM 902 N TYR A 58 -3.326 7.721 8.376 1.00 0.81 N ATOM 903 CA TYR A 58 -4.045 8.620 9.331 1.00 0.94 C ATOM 904 C TYR A 58 -4.575 7.834 10.530 1.00 0.94 C ATOM 905 O TYR A 58 -4.643 8.343 11.634 1.00 1.06 O ATOM 906 CB TYR A 58 -5.203 9.217 8.536 1.00 0.98 C ATOM 907 CG TYR A 58 -4.667 10.150 7.471 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.757 11.160 7.812 1.00 1.52 C ATOM 909 CD2 TYR A 58 -5.080 10.003 6.140 1.00 1.72 C ATOM 910 CE1 TYR A 58 -3.261 12.020 6.825 1.00 1.65 C ATOM 911 CE2 TYR A 58 -4.583 10.863 5.153 1.00 1.87 C ATOM 912 CZ TYR A 58 -3.674 11.872 5.495 1.00 1.46 C ATOM 913 OH TYR A 58 -3.185 12.719 4.518 1.00 1.68 O ATOM 0 H TYR A 58 -3.781 7.599 7.471 1.00 0.81 H new ATOM 0 HA TYR A 58 -3.382 9.388 9.729 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.788 8.421 8.074 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.873 9.759 9.203 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -3.438 11.275 8.837 1.00 1.52 H new ATOM 0 HD2 TYR A 58 -5.782 9.226 5.875 1.00 1.72 H new ATOM 0 HE1 TYR A 58 -2.560 12.798 7.089 1.00 1.65 H new ATOM 0 HE2 TYR A 58 -4.901 10.748 4.127 1.00 1.87 H new ATOM 0 HH TYR A 58 -3.573 12.477 3.651 1.00 1.68 H new ATOM 923 N CYS A 59 -4.960 6.603 10.320 1.00 0.86 N ATOM 924 CA CYS A 59 -5.499 5.779 11.443 1.00 0.93 C ATOM 925 C CYS A 59 -4.371 5.024 12.160 1.00 0.96 C ATOM 926 O CYS A 59 -4.616 4.289 13.099 1.00 1.24 O ATOM 927 CB CYS A 59 -6.466 4.797 10.781 1.00 0.92 C ATOM 928 SG CYS A 59 -7.822 4.423 11.921 1.00 1.04 S ATOM 0 H CYS A 59 -4.924 6.131 9.417 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.987 6.393 12.200 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -6.860 5.224 9.859 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.942 3.881 10.510 1.00 0.92 H new ATOM 933 N ASN A 60 -3.139 5.197 11.734 1.00 1.04 N ATOM 934 CA ASN A 60 -2.009 4.483 12.408 1.00 1.11 C ATOM 935 C ASN A 60 -1.818 5.019 13.829 1.00 1.36 C ATOM 936 O ASN A 60 -2.078 6.192 14.039 1.00 1.95 O ATOM 937 CB ASN A 60 -0.769 4.776 11.559 1.00 1.58 C ATOM 938 CG ASN A 60 -0.682 3.782 10.395 1.00 1.94 C ATOM 939 OD1 ASN A 60 -1.423 2.818 10.340 1.00 2.08 O ATOM 940 ND2 ASN A 60 0.206 3.972 9.459 1.00 2.56 N ATOM 941 OXT ASN A 60 -1.416 4.246 14.683 1.00 1.82 O ATOM 0 H ASN A 60 -2.871 5.798 10.954 1.00 1.04 H new ATOM 0 HA ASN A 60 -2.198 3.413 12.488 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.814 5.795 11.175 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.128 4.707 12.175 1.00 1.58 H new ATOM 0 HD21 ASN A 60 0.278 3.314 8.683 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.828 4.779 9.503 1.00 2.56 H new TER 948 ASN A 60