USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 5 LYS NZ :NH3+ -179:sc= 0.428 (180deg=0) USER MOD Set 1.2: A 67 TYR OH : rot 180:sc= 0.398 USER MOD Set 2.1: A 7 TYR OH : rot 100:sc= -0.935 USER MOD Set 2.2: A 63 SER OG : rot -160:sc= 1.17 USER MOD Set 3.1: A 9 THR OG1 : rot 170:sc= -1.3 USER MOD Set 3.2: A 57 CYS SG : rot 172:sc= -1.46 USER MOD Set 4.1: A 15 GLN : amide:sc= -2.23 X(o=-2.2,f=-1.7) USER MOD Set 4.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 175:sc= -1.64 USER MOD Single : A 14 THR OG1 : rot -178:sc= -0.246 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 90:sc= -1.31 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.3 K(o=-1.3,f=-3.4!) USER MOD Single : A 40 SER OG : rot 28:sc= 0.143 USER MOD Single : A 41 SER OG : rot 180:sc= -2.88! USER MOD Single : A 44 THR OG1 : rot -165:sc= -2.15 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.152 USER MOD Single : A 50 CYS SG : rot -90:sc= -1.57 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot -14:sc= 0.076 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0308 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 1.064 -5.342 8.546 1.00 1.70 N ATOM 30 CA SER A 3 1.894 -5.649 7.394 1.00 1.42 C ATOM 31 C SER A 3 1.456 -4.806 6.194 1.00 1.31 C ATOM 32 O SER A 3 0.281 -4.465 6.065 1.00 1.66 O ATOM 33 CB SER A 3 1.828 -7.138 7.047 1.00 1.76 C ATOM 34 OG SER A 3 0.644 -7.466 6.324 1.00 2.08 O ATOM 0 HA SER A 3 2.927 -5.407 7.644 1.00 1.42 H new ATOM 0 HB2 SER A 3 2.702 -7.411 6.455 1.00 1.76 H new ATOM 0 HB3 SER A 3 1.867 -7.726 7.964 1.00 1.76 H new ATOM 0 HG SER A 3 0.640 -8.425 6.120 1.00 2.08 H new ATOM 40 N VAL A 4 2.426 -4.492 5.347 1.00 1.28 N ATOM 41 CA VAL A 4 2.156 -3.695 4.163 1.00 1.21 C ATOM 42 C VAL A 4 2.938 -4.268 2.979 1.00 1.18 C ATOM 43 O VAL A 4 3.529 -3.520 2.202 1.00 1.77 O ATOM 44 CB VAL A 4 2.478 -2.225 4.438 1.00 1.37 C ATOM 45 CG1 VAL A 4 1.507 -1.633 5.461 1.00 2.05 C ATOM 46 CG2 VAL A 4 3.928 -2.057 4.896 1.00 2.82 C ATOM 0 H VAL A 4 3.400 -4.775 5.458 1.00 1.28 H new ATOM 0 HA VAL A 4 1.098 -3.739 3.905 1.00 1.21 H new ATOM 0 HB VAL A 4 2.357 -1.675 3.505 1.00 1.37 H new ATOM 0 HG11 VAL A 4 1.758 -0.587 5.638 1.00 2.05 H new ATOM 0 HG12 VAL A 4 0.489 -1.702 5.078 1.00 2.05 H new ATOM 0 HG13 VAL A 4 1.581 -2.188 6.396 1.00 2.05 H new ATOM 0 HG21 VAL A 4 4.130 -1.003 5.085 1.00 2.82 H new ATOM 0 HG22 VAL A 4 4.089 -2.627 5.811 1.00 2.82 H new ATOM 0 HG23 VAL A 4 4.600 -2.422 4.119 1.00 2.82 H new ATOM 56 N LYS A 5 2.915 -5.589 2.879 1.00 0.95 N ATOM 57 CA LYS A 5 3.615 -6.270 1.803 1.00 0.99 C ATOM 58 C LYS A 5 3.205 -5.654 0.463 1.00 0.99 C ATOM 59 O LYS A 5 2.425 -4.703 0.426 1.00 1.13 O ATOM 60 CB LYS A 5 3.380 -7.779 1.883 1.00 1.08 C ATOM 61 CG LYS A 5 4.609 -8.496 2.448 1.00 1.48 C ATOM 62 CD LYS A 5 5.606 -8.832 1.338 1.00 1.98 C ATOM 63 CE LYS A 5 6.559 -7.661 1.083 1.00 2.76 C ATOM 64 NZ LYS A 5 7.953 -8.143 0.966 1.00 3.46 N ATOM 0 H LYS A 5 2.423 -6.206 3.525 1.00 0.95 H new ATOM 0 HA LYS A 5 4.692 -6.132 1.901 1.00 0.99 H new ATOM 0 HB2 LYS A 5 2.514 -7.983 2.513 1.00 1.08 H new ATOM 0 HB3 LYS A 5 3.151 -8.168 0.891 1.00 1.08 H new ATOM 0 HG2 LYS A 5 5.090 -7.866 3.196 1.00 1.48 H new ATOM 0 HG3 LYS A 5 4.300 -9.411 2.954 1.00 1.48 H new ATOM 0 HD2 LYS A 5 6.178 -9.718 1.614 1.00 1.98 H new ATOM 0 HD3 LYS A 5 5.068 -9.073 0.422 1.00 1.98 H new ATOM 0 HE2 LYS A 5 6.270 -7.141 0.169 1.00 2.76 H new ATOM 0 HE3 LYS A 5 6.484 -6.940 1.897 1.00 2.76 H new ATOM 0 HZ1 LYS A 5 8.588 -7.334 0.810 1.00 3.46 H new ATOM 0 HZ2 LYS A 5 8.225 -8.633 1.842 1.00 3.46 H new ATOM 0 HZ3 LYS A 5 8.027 -8.801 0.164 1.00 3.46 H new ATOM 78 N ILE A 6 3.747 -6.221 -0.603 1.00 1.18 N ATOM 79 CA ILE A 6 3.448 -5.740 -1.941 1.00 1.24 C ATOM 80 C ILE A 6 2.335 -6.596 -2.549 1.00 1.08 C ATOM 81 O ILE A 6 2.593 -7.441 -3.405 1.00 1.48 O ATOM 82 CB ILE A 6 4.719 -5.691 -2.790 1.00 1.59 C ATOM 83 CG1 ILE A 6 5.864 -5.026 -2.026 1.00 1.76 C ATOM 84 CG2 ILE A 6 4.455 -5.010 -4.134 1.00 1.99 C ATOM 85 CD1 ILE A 6 5.445 -3.655 -1.494 1.00 2.16 C ATOM 0 H ILE A 6 4.392 -7.010 -0.568 1.00 1.18 H new ATOM 0 HA ILE A 6 3.079 -4.715 -1.903 1.00 1.24 H new ATOM 0 HB ILE A 6 5.026 -6.715 -3.003 1.00 1.59 H new ATOM 0 HG12 ILE A 6 6.171 -5.663 -1.197 1.00 1.76 H new ATOM 0 HG13 ILE A 6 6.728 -4.917 -2.681 1.00 1.76 H new ATOM 0 HG21 ILE A 6 5.375 -4.988 -4.718 1.00 1.99 H new ATOM 0 HG22 ILE A 6 3.692 -5.565 -4.680 1.00 1.99 H new ATOM 0 HG23 ILE A 6 4.110 -3.990 -3.964 1.00 1.99 H new ATOM 0 HD11 ILE A 6 6.278 -3.204 -0.955 1.00 2.16 H new ATOM 0 HD12 ILE A 6 5.162 -3.012 -2.328 1.00 2.16 H new ATOM 0 HD13 ILE A 6 4.596 -3.770 -0.820 1.00 2.16 H new ATOM 97 N TYR A 7 1.119 -6.347 -2.083 1.00 0.80 N ATOM 98 CA TYR A 7 -0.034 -7.085 -2.570 1.00 0.64 C ATOM 99 C TYR A 7 -0.992 -6.165 -3.329 1.00 0.55 C ATOM 100 O TYR A 7 -0.923 -4.943 -3.195 1.00 0.59 O ATOM 101 CB TYR A 7 -0.743 -7.627 -1.327 1.00 0.62 C ATOM 102 CG TYR A 7 -0.049 -8.833 -0.691 1.00 0.82 C ATOM 103 CD1 TYR A 7 0.072 -10.012 -1.399 1.00 2.21 C ATOM 104 CD2 TYR A 7 0.455 -8.742 0.590 1.00 1.71 C ATOM 105 CE1 TYR A 7 0.726 -11.146 -0.800 1.00 2.40 C ATOM 106 CE2 TYR A 7 1.108 -9.877 1.189 1.00 1.80 C ATOM 107 CZ TYR A 7 1.211 -11.024 0.464 1.00 1.35 C ATOM 108 OH TYR A 7 1.828 -12.096 1.029 1.00 1.64 O ATOM 0 H TYR A 7 0.908 -5.645 -1.374 1.00 0.80 H new ATOM 0 HA TYR A 7 0.276 -7.876 -3.253 1.00 0.64 H new ATOM 0 HB2 TYR A 7 -0.816 -6.830 -0.587 1.00 0.62 H new ATOM 0 HB3 TYR A 7 -1.762 -7.907 -1.595 1.00 0.62 H new ATOM 0 HD1 TYR A 7 -0.324 -10.084 -2.401 1.00 2.21 H new ATOM 0 HD2 TYR A 7 0.360 -7.820 1.144 1.00 1.71 H new ATOM 0 HE1 TYR A 7 0.829 -12.074 -1.343 1.00 2.40 H new ATOM 0 HE2 TYR A 7 1.507 -9.819 2.191 1.00 1.80 H new ATOM 0 HH TYR A 7 2.800 -11.986 0.964 1.00 1.64 H new ATOM 118 N ASP A 8 -1.866 -6.786 -4.109 1.00 0.50 N ATOM 119 CA ASP A 8 -2.837 -6.038 -4.888 1.00 0.47 C ATOM 120 C ASP A 8 -4.077 -5.773 -4.033 1.00 0.51 C ATOM 121 O ASP A 8 -5.204 -5.918 -4.504 1.00 0.66 O ATOM 122 CB ASP A 8 -3.275 -6.826 -6.124 1.00 0.55 C ATOM 123 CG ASP A 8 -4.253 -7.970 -5.848 1.00 0.97 C ATOM 124 OD1 ASP A 8 -3.771 -9.031 -5.395 1.00 1.49 O ATOM 125 OD2 ASP A 8 -5.459 -7.759 -6.097 1.00 2.36 O ATOM 0 H ASP A 8 -1.921 -7.799 -4.218 1.00 0.50 H new ATOM 0 HA ASP A 8 -2.370 -5.104 -5.201 1.00 0.47 H new ATOM 0 HB2 ASP A 8 -3.736 -6.137 -6.831 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -2.388 -7.235 -6.609 1.00 0.55 H new ATOM 130 N THR A 9 -3.828 -5.389 -2.790 1.00 0.49 N ATOM 131 CA THR A 9 -4.910 -5.102 -1.863 1.00 0.57 C ATOM 132 C THR A 9 -5.300 -3.625 -1.940 1.00 0.50 C ATOM 133 O THR A 9 -4.728 -2.792 -1.239 1.00 0.50 O ATOM 134 CB THR A 9 -4.467 -5.542 -0.467 1.00 0.69 C ATOM 135 OG1 THR A 9 -5.435 -4.965 0.404 1.00 0.85 O ATOM 136 CG2 THR A 9 -3.148 -4.894 -0.040 1.00 0.75 C ATOM 0 H THR A 9 -2.892 -5.270 -2.403 1.00 0.49 H new ATOM 0 HA THR A 9 -5.811 -5.658 -2.123 1.00 0.57 H new ATOM 0 HB THR A 9 -4.363 -6.627 -0.445 1.00 0.69 H new ATOM 0 HG1 THR A 9 -5.321 -5.329 1.307 1.00 0.85 H new ATOM 0 HG21 THR A 9 -2.879 -5.240 0.958 1.00 0.75 H new ATOM 0 HG22 THR A 9 -2.363 -5.170 -0.744 1.00 0.75 H new ATOM 0 HG23 THR A 9 -3.262 -3.810 -0.030 1.00 0.75 H new ATOM 144 N CYS A 10 -6.270 -3.345 -2.797 1.00 0.50 N ATOM 145 CA CYS A 10 -6.744 -1.983 -2.973 1.00 0.46 C ATOM 146 C CYS A 10 -8.161 -2.037 -3.548 1.00 0.55 C ATOM 147 O CYS A 10 -8.448 -2.850 -4.425 1.00 0.72 O ATOM 148 CB CYS A 10 -5.801 -1.167 -3.860 1.00 0.39 C ATOM 149 SG CYS A 10 -5.972 0.648 -3.697 1.00 0.39 S ATOM 0 H CYS A 10 -6.741 -4.039 -3.378 1.00 0.50 H new ATOM 0 HA CYS A 10 -6.763 -1.475 -2.009 1.00 0.46 H new ATOM 0 HB2 CYS A 10 -4.773 -1.444 -3.624 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -5.975 -1.442 -4.900 1.00 0.39 H new ATOM 0 HG CYS A 10 -5.126 1.236 -4.490 1.00 0.39 H new ATOM 154 N ILE A 11 -9.009 -1.161 -3.028 1.00 0.58 N ATOM 155 CA ILE A 11 -10.389 -1.099 -3.478 1.00 0.68 C ATOM 156 C ILE A 11 -10.618 0.215 -4.227 1.00 0.65 C ATOM 157 O ILE A 11 -11.581 0.343 -4.982 1.00 0.86 O ATOM 158 CB ILE A 11 -11.346 -1.312 -2.303 1.00 0.79 C ATOM 159 CG1 ILE A 11 -11.293 -0.131 -1.332 1.00 0.84 C ATOM 160 CG2 ILE A 11 -11.066 -2.643 -1.602 1.00 0.85 C ATOM 161 CD1 ILE A 11 -12.381 0.894 -1.658 1.00 1.38 C ATOM 0 H ILE A 11 -8.767 -0.489 -2.300 1.00 0.58 H new ATOM 0 HA ILE A 11 -10.598 -1.907 -4.179 1.00 0.68 H new ATOM 0 HB ILE A 11 -12.362 -1.362 -2.695 1.00 0.79 H new ATOM 0 HG12 ILE A 11 -11.420 -0.489 -0.310 1.00 0.84 H new ATOM 0 HG13 ILE A 11 -10.313 0.344 -1.384 1.00 0.84 H new ATOM 0 HG21 ILE A 11 -11.760 -2.770 -0.771 1.00 0.85 H new ATOM 0 HG22 ILE A 11 -11.195 -3.461 -2.310 1.00 0.85 H new ATOM 0 HG23 ILE A 11 -10.043 -2.647 -1.225 1.00 0.85 H new ATOM 0 HD11 ILE A 11 -12.322 1.724 -0.954 1.00 1.38 H new ATOM 0 HD12 ILE A 11 -12.237 1.268 -2.672 1.00 1.38 H new ATOM 0 HD13 ILE A 11 -13.360 0.422 -1.581 1.00 1.38 H new ATOM 173 N GLY A 12 -9.718 1.158 -3.993 1.00 0.59 N ATOM 174 CA GLY A 12 -9.809 2.457 -4.636 1.00 0.71 C ATOM 175 C GLY A 12 -9.912 3.577 -3.599 1.00 0.79 C ATOM 176 O GLY A 12 -10.558 4.595 -3.841 1.00 1.07 O ATOM 0 H GLY A 12 -8.921 1.048 -3.366 1.00 0.59 H new ATOM 0 HA2 GLY A 12 -8.933 2.618 -5.264 1.00 0.71 H new ATOM 0 HA3 GLY A 12 -10.680 2.482 -5.291 1.00 0.71 H new ATOM 180 N CYS A 13 -9.266 3.350 -2.465 1.00 0.76 N ATOM 181 CA CYS A 13 -9.277 4.327 -1.389 1.00 0.89 C ATOM 182 C CYS A 13 -7.870 4.913 -1.258 1.00 1.04 C ATOM 183 O CYS A 13 -6.939 4.456 -1.920 1.00 1.32 O ATOM 184 CB CYS A 13 -9.765 3.716 -0.073 1.00 0.80 C ATOM 185 SG CYS A 13 -8.512 3.661 1.258 1.00 0.68 S ATOM 0 H CYS A 13 -8.732 2.504 -2.268 1.00 0.76 H new ATOM 0 HA CYS A 13 -9.982 5.124 -1.626 1.00 0.89 H new ATOM 0 HB2 CYS A 13 -10.624 4.286 0.280 1.00 0.80 H new ATOM 0 HB3 CYS A 13 -10.114 2.702 -0.267 1.00 0.80 H new ATOM 0 HG CYS A 13 -9.064 3.236 2.356 1.00 0.68 H new ATOM 190 N THR A 14 -7.758 5.916 -0.399 1.00 1.12 N ATOM 191 CA THR A 14 -6.481 6.569 -0.173 1.00 1.32 C ATOM 192 C THR A 14 -6.217 6.722 1.326 1.00 1.04 C ATOM 193 O THR A 14 -6.268 7.830 1.859 1.00 1.49 O ATOM 194 CB THR A 14 -6.490 7.900 -0.928 1.00 1.91 C ATOM 195 OG1 THR A 14 -5.230 8.487 -0.611 1.00 3.23 O ATOM 196 CG2 THR A 14 -7.513 8.886 -0.362 1.00 2.38 C ATOM 0 H THR A 14 -8.532 6.292 0.149 1.00 1.12 H new ATOM 0 HA THR A 14 -5.657 5.967 -0.556 1.00 1.32 H new ATOM 0 HB THR A 14 -6.704 7.719 -1.981 1.00 1.91 H new ATOM 0 HG1 THR A 14 -5.164 9.368 -1.035 1.00 3.23 H new ATOM 0 HG21 THR A 14 -7.479 9.814 -0.933 1.00 2.38 H new ATOM 0 HG22 THR A 14 -8.511 8.454 -0.431 1.00 2.38 H new ATOM 0 HG23 THR A 14 -7.279 9.094 0.682 1.00 2.38 H new ATOM 204 N GLN A 15 -5.942 5.594 1.965 1.00 0.79 N ATOM 205 CA GLN A 15 -5.671 5.589 3.392 1.00 0.70 C ATOM 206 C GLN A 15 -4.222 5.174 3.655 1.00 1.12 C ATOM 207 O GLN A 15 -3.503 5.849 4.391 1.00 2.92 O ATOM 208 CB GLN A 15 -6.648 4.673 4.132 1.00 0.65 C ATOM 209 CG GLN A 15 -6.372 3.203 3.809 1.00 0.61 C ATOM 210 CD GLN A 15 -7.459 2.300 4.394 1.00 0.68 C ATOM 211 OE1 GLN A 15 -8.561 2.728 4.696 1.00 0.81 O ATOM 212 NE2 GLN A 15 -7.092 1.029 4.535 1.00 0.72 N ATOM 0 H GLN A 15 -5.901 4.677 1.520 1.00 0.79 H new ATOM 0 HA GLN A 15 -5.813 6.600 3.773 1.00 0.70 H new ATOM 0 HB2 GLN A 15 -6.562 4.835 5.206 1.00 0.65 H new ATOM 0 HB3 GLN A 15 -7.671 4.925 3.853 1.00 0.65 H new ATOM 0 HG2 GLN A 15 -6.324 3.067 2.729 1.00 0.61 H new ATOM 0 HG3 GLN A 15 -5.400 2.915 4.210 1.00 0.61 H new ATOM 0 HE21 GLN A 15 -6.154 0.736 4.263 1.00 0.72 H new ATOM 0 HE22 GLN A 15 -7.749 0.348 4.915 1.00 0.72 H new ATOM 221 N CYS A 16 -3.836 4.066 3.040 1.00 0.86 N ATOM 222 CA CYS A 16 -2.486 3.552 3.200 1.00 0.63 C ATOM 223 C CYS A 16 -1.577 4.276 2.204 1.00 0.66 C ATOM 224 O CYS A 16 -0.450 3.846 1.961 1.00 1.13 O ATOM 225 CB CYS A 16 -2.433 2.034 3.021 1.00 0.67 C ATOM 226 SG CYS A 16 -2.431 1.466 1.281 1.00 0.80 S ATOM 0 H CYS A 16 -4.435 3.509 2.430 1.00 0.86 H new ATOM 0 HA CYS A 16 -2.139 3.744 4.215 1.00 0.63 H new ATOM 0 HB2 CYS A 16 -1.537 1.655 3.513 1.00 0.67 H new ATOM 0 HB3 CYS A 16 -3.288 1.592 3.532 1.00 0.67 H new ATOM 0 HG CYS A 16 -2.382 0.167 1.249 1.00 0.80 H new ATOM 231 N VAL A 17 -2.100 5.363 1.656 1.00 0.54 N ATOM 232 CA VAL A 17 -1.350 6.150 0.693 1.00 0.58 C ATOM 233 C VAL A 17 -1.287 7.604 1.167 1.00 0.60 C ATOM 234 O VAL A 17 -0.845 8.483 0.428 1.00 0.73 O ATOM 235 CB VAL A 17 -1.967 6.001 -0.699 1.00 0.62 C ATOM 236 CG1 VAL A 17 -1.092 6.671 -1.761 1.00 0.84 C ATOM 237 CG2 VAL A 17 -2.208 4.529 -1.037 1.00 0.96 C ATOM 0 H VAL A 17 -3.034 5.717 1.861 1.00 0.54 H new ATOM 0 HA VAL A 17 -0.325 5.787 0.620 1.00 0.58 H new ATOM 0 HB VAL A 17 -2.933 6.506 -0.693 1.00 0.62 H new ATOM 0 HG11 VAL A 17 -1.553 6.551 -2.741 1.00 0.84 H new ATOM 0 HG12 VAL A 17 -0.993 7.733 -1.534 1.00 0.84 H new ATOM 0 HG13 VAL A 17 -0.105 6.208 -1.765 1.00 0.84 H new ATOM 0 HG21 VAL A 17 -2.647 4.451 -2.032 1.00 0.96 H new ATOM 0 HG22 VAL A 17 -1.260 3.991 -1.016 1.00 0.96 H new ATOM 0 HG23 VAL A 17 -2.889 4.094 -0.305 1.00 0.96 H new ATOM 247 N ARG A 18 -1.737 7.811 2.395 1.00 0.55 N ATOM 248 CA ARG A 18 -1.738 9.143 2.976 1.00 0.59 C ATOM 249 C ARG A 18 -0.808 9.193 4.190 1.00 0.54 C ATOM 250 O ARG A 18 0.018 10.097 4.306 1.00 0.54 O ATOM 251 CB ARG A 18 -3.148 9.556 3.405 1.00 0.75 C ATOM 252 CG ARG A 18 -3.617 10.790 2.631 1.00 0.95 C ATOM 253 CD ARG A 18 -3.695 10.499 1.130 1.00 1.04 C ATOM 254 NE ARG A 18 -3.115 11.626 0.366 1.00 1.33 N ATOM 255 CZ ARG A 18 -2.623 11.516 -0.876 1.00 1.67 C ATOM 256 NH1 ARG A 18 -2.638 10.331 -1.500 1.00 2.91 N ATOM 257 NH2 ARG A 18 -2.117 12.592 -1.493 1.00 1.79 N ATOM 0 H ARG A 18 -2.103 7.079 3.004 1.00 0.55 H new ATOM 0 HA ARG A 18 -1.384 9.837 2.214 1.00 0.59 H new ATOM 0 HB2 ARG A 18 -3.840 8.731 3.235 1.00 0.75 H new ATOM 0 HB3 ARG A 18 -3.160 9.767 4.474 1.00 0.75 H new ATOM 0 HG2 ARG A 18 -4.595 11.102 2.996 1.00 0.95 H new ATOM 0 HG3 ARG A 18 -2.931 11.618 2.809 1.00 0.95 H new ATOM 0 HD2 ARG A 18 -3.158 9.579 0.901 1.00 1.04 H new ATOM 0 HD3 ARG A 18 -4.733 10.344 0.834 1.00 1.04 H new ATOM 0 HE ARG A 18 -3.088 12.543 0.812 1.00 1.33 H new ATOM 0 HH11 ARG A 18 -3.024 9.512 -1.030 1.00 2.91 H new ATOM 0 HH12 ARG A 18 -2.264 10.248 -2.445 1.00 2.91 H new ATOM 0 HH21 ARG A 18 -2.106 13.494 -1.018 1.00 1.79 H new ATOM 0 HH22 ARG A 18 -1.742 12.509 -2.438 1.00 1.79 H new ATOM 271 N ALA A 19 -0.974 8.211 5.064 1.00 0.64 N ATOM 272 CA ALA A 19 -0.160 8.132 6.265 1.00 0.76 C ATOM 273 C ALA A 19 1.242 7.643 5.894 1.00 0.80 C ATOM 274 O ALA A 19 1.628 6.529 6.245 1.00 1.75 O ATOM 275 CB ALA A 19 -0.843 7.222 7.286 1.00 0.82 C ATOM 0 H ALA A 19 -1.660 7.463 4.964 1.00 0.64 H new ATOM 0 HA ALA A 19 -0.056 9.115 6.723 1.00 0.76 H new ATOM 0 HB1 ALA A 19 -0.232 7.163 8.187 1.00 0.82 H new ATOM 0 HB2 ALA A 19 -1.823 7.628 7.538 1.00 0.82 H new ATOM 0 HB3 ALA A 19 -0.962 6.225 6.862 1.00 0.82 H new ATOM 281 N CYS A 20 1.965 8.500 5.189 1.00 0.95 N ATOM 282 CA CYS A 20 3.315 8.169 4.766 1.00 0.88 C ATOM 283 C CYS A 20 4.068 9.474 4.497 1.00 1.00 C ATOM 284 O CYS A 20 3.910 10.079 3.438 1.00 1.12 O ATOM 285 CB CYS A 20 3.317 7.248 3.545 1.00 0.78 C ATOM 286 SG CYS A 20 4.905 6.398 3.227 1.00 0.69 S ATOM 0 H CYS A 20 1.642 9.423 4.900 1.00 0.95 H new ATOM 0 HA CYS A 20 3.820 7.615 5.557 1.00 0.88 H new ATOM 0 HB2 CYS A 20 2.538 6.496 3.673 1.00 0.78 H new ATOM 0 HB3 CYS A 20 3.052 7.834 2.665 1.00 0.78 H new ATOM 0 HG CYS A 20 4.923 5.262 3.858 1.00 0.69 H new ATOM 291 N PRO A 21 4.891 9.880 5.501 1.00 1.04 N ATOM 292 CA PRO A 21 5.669 11.101 5.382 1.00 1.19 C ATOM 293 C PRO A 21 6.858 10.906 4.438 1.00 1.19 C ATOM 294 O PRO A 21 7.134 11.761 3.598 1.00 1.51 O ATOM 295 CB PRO A 21 6.088 11.440 6.804 1.00 1.27 C ATOM 296 CG PRO A 21 5.929 10.157 7.603 1.00 1.17 C ATOM 297 CD PRO A 21 5.104 9.189 6.769 1.00 1.02 C ATOM 0 HA PRO A 21 5.101 11.920 4.942 1.00 1.19 H new ATOM 0 HB2 PRO A 21 7.119 11.793 6.834 1.00 1.27 H new ATOM 0 HB3 PRO A 21 5.467 12.236 7.215 1.00 1.27 H new ATOM 0 HG2 PRO A 21 6.904 9.727 7.834 1.00 1.17 H new ATOM 0 HG3 PRO A 21 5.436 10.358 8.554 1.00 1.17 H new ATOM 0 HD2 PRO A 21 5.630 8.245 6.622 1.00 1.02 H new ATOM 0 HD3 PRO A 21 4.157 8.954 7.256 1.00 1.02 H new ATOM 305 N LEU A 22 7.528 9.777 4.610 1.00 1.02 N ATOM 306 CA LEU A 22 8.680 9.459 3.784 1.00 1.09 C ATOM 307 C LEU A 22 8.229 9.274 2.334 1.00 1.10 C ATOM 308 O LEU A 22 9.054 9.215 1.425 1.00 1.83 O ATOM 309 CB LEU A 22 9.431 8.253 4.352 1.00 1.07 C ATOM 310 CG LEU A 22 9.747 8.304 5.849 1.00 0.81 C ATOM 311 CD1 LEU A 22 9.811 6.896 6.444 1.00 1.49 C ATOM 312 CD2 LEU A 22 11.031 9.096 6.110 1.00 1.69 C ATOM 0 H LEU A 22 7.296 9.071 5.309 1.00 1.02 H new ATOM 0 HA LEU A 22 9.393 10.283 3.794 1.00 1.09 H new ATOM 0 HB2 LEU A 22 8.842 7.357 4.156 1.00 1.07 H new ATOM 0 HB3 LEU A 22 10.368 8.144 3.806 1.00 1.07 H new ATOM 0 HG LEU A 22 8.936 8.829 6.353 1.00 0.81 H new ATOM 0 HD11 LEU A 22 10.037 6.961 7.508 1.00 1.49 H new ATOM 0 HD12 LEU A 22 8.851 6.399 6.306 1.00 1.49 H new ATOM 0 HD13 LEU A 22 10.591 6.324 5.942 1.00 1.49 H new ATOM 0 HD21 LEU A 22 11.234 9.118 7.181 1.00 1.69 H new ATOM 0 HD22 LEU A 22 11.864 8.620 5.593 1.00 1.69 H new ATOM 0 HD23 LEU A 22 10.911 10.115 5.743 1.00 1.69 H new ATOM 324 N ASP A 23 6.917 9.188 2.163 1.00 1.15 N ATOM 325 CA ASP A 23 6.345 9.011 0.839 1.00 1.25 C ATOM 326 C ASP A 23 6.899 7.728 0.216 1.00 1.21 C ATOM 327 O ASP A 23 7.868 7.770 -0.541 1.00 1.57 O ATOM 328 CB ASP A 23 6.710 10.179 -0.079 1.00 1.74 C ATOM 329 CG ASP A 23 5.746 11.366 -0.030 1.00 2.79 C ATOM 330 OD1 ASP A 23 5.509 11.858 1.095 1.00 3.83 O ATOM 331 OD2 ASP A 23 5.267 11.754 -1.118 1.00 3.37 O ATOM 0 H ASP A 23 6.234 9.238 2.919 1.00 1.15 H new ATOM 0 HA ASP A 23 5.261 8.960 0.944 1.00 1.25 H new ATOM 0 HB2 ASP A 23 7.708 10.530 0.184 1.00 1.74 H new ATOM 0 HB3 ASP A 23 6.760 9.813 -1.105 1.00 1.74 H new ATOM 336 N VAL A 24 6.261 6.618 0.556 1.00 0.98 N ATOM 337 CA VAL A 24 6.678 5.326 0.040 1.00 1.14 C ATOM 338 C VAL A 24 5.540 4.718 -0.781 1.00 1.13 C ATOM 339 O VAL A 24 5.612 4.670 -2.009 1.00 1.88 O ATOM 340 CB VAL A 24 7.132 4.425 1.190 1.00 1.19 C ATOM 341 CG1 VAL A 24 7.125 2.954 0.769 1.00 1.85 C ATOM 342 CG2 VAL A 24 8.513 4.843 1.701 1.00 1.83 C ATOM 0 H VAL A 24 5.457 6.587 1.183 1.00 0.98 H new ATOM 0 HA VAL A 24 7.534 5.439 -0.625 1.00 1.14 H new ATOM 0 HB VAL A 24 6.422 4.542 2.009 1.00 1.19 H new ATOM 0 HG11 VAL A 24 7.452 2.335 1.604 1.00 1.85 H new ATOM 0 HG12 VAL A 24 6.116 2.664 0.476 1.00 1.85 H new ATOM 0 HG13 VAL A 24 7.802 2.813 -0.073 1.00 1.85 H new ATOM 0 HG21 VAL A 24 8.813 4.187 2.518 1.00 1.83 H new ATOM 0 HG22 VAL A 24 9.239 4.768 0.891 1.00 1.83 H new ATOM 0 HG23 VAL A 24 8.473 5.872 2.058 1.00 1.83 H new ATOM 352 N LEU A 25 4.514 4.270 -0.072 1.00 0.72 N ATOM 353 CA LEU A 25 3.361 3.668 -0.720 1.00 0.65 C ATOM 354 C LEU A 25 2.968 4.509 -1.937 1.00 0.57 C ATOM 355 O LEU A 25 2.275 5.516 -1.802 1.00 0.69 O ATOM 356 CB LEU A 25 2.224 3.471 0.283 1.00 0.71 C ATOM 357 CG LEU A 25 2.563 2.645 1.527 1.00 0.73 C ATOM 358 CD1 LEU A 25 2.651 3.536 2.768 1.00 0.89 C ATOM 359 CD2 LEU A 25 1.567 1.499 1.712 1.00 0.99 C ATOM 0 H LEU A 25 4.457 4.312 0.946 1.00 0.72 H new ATOM 0 HA LEU A 25 3.608 2.672 -1.086 1.00 0.65 H new ATOM 0 HB2 LEU A 25 1.877 4.452 0.606 1.00 0.71 H new ATOM 0 HB3 LEU A 25 1.391 2.992 -0.231 1.00 0.71 H new ATOM 0 HG LEU A 25 3.546 2.196 1.383 1.00 0.73 H new ATOM 0 HD11 LEU A 25 2.893 2.925 3.638 1.00 0.89 H new ATOM 0 HD12 LEU A 25 3.429 4.286 2.623 1.00 0.89 H new ATOM 0 HD13 LEU A 25 1.694 4.033 2.928 1.00 0.89 H new ATOM 0 HD21 LEU A 25 1.830 0.928 2.602 1.00 0.99 H new ATOM 0 HD22 LEU A 25 0.562 1.905 1.826 1.00 0.99 H new ATOM 0 HD23 LEU A 25 1.598 0.846 0.840 1.00 0.99 H new ATOM 371 N GLU A 26 3.428 4.065 -3.097 1.00 0.50 N ATOM 372 CA GLU A 26 3.134 4.764 -4.336 1.00 0.50 C ATOM 373 C GLU A 26 2.342 3.858 -5.282 1.00 0.42 C ATOM 374 O GLU A 26 1.888 2.786 -4.885 1.00 0.40 O ATOM 375 CB GLU A 26 4.417 5.265 -5.002 1.00 0.67 C ATOM 376 CG GLU A 26 5.178 6.218 -4.078 1.00 0.81 C ATOM 377 CD GLU A 26 5.315 7.604 -4.713 1.00 1.29 C ATOM 378 OE1 GLU A 26 6.031 7.693 -5.733 1.00 2.15 O ATOM 379 OE2 GLU A 26 4.701 8.542 -4.162 1.00 2.41 O ATOM 0 H GLU A 26 4.003 3.229 -3.205 1.00 0.50 H new ATOM 0 HA GLU A 26 2.522 5.635 -4.102 1.00 0.50 H new ATOM 0 HB2 GLU A 26 5.052 4.417 -5.259 1.00 0.67 H new ATOM 0 HB3 GLU A 26 4.172 5.774 -5.934 1.00 0.67 H new ATOM 0 HG2 GLU A 26 4.656 6.301 -3.125 1.00 0.81 H new ATOM 0 HG3 GLU A 26 6.167 5.812 -3.865 1.00 0.81 H new ATOM 386 N MET A 27 2.202 4.322 -6.514 1.00 0.49 N ATOM 387 CA MET A 27 1.474 3.566 -7.521 1.00 0.46 C ATOM 388 C MET A 27 2.370 2.507 -8.166 1.00 0.43 C ATOM 389 O MET A 27 3.486 2.806 -8.586 1.00 0.50 O ATOM 390 CB MET A 27 0.953 4.520 -8.598 1.00 0.55 C ATOM 391 CG MET A 27 2.103 5.281 -9.258 1.00 1.10 C ATOM 392 SD MET A 27 2.036 5.070 -11.030 1.00 1.86 S ATOM 393 CE MET A 27 3.744 5.382 -11.444 1.00 3.18 C ATOM 0 H MET A 27 2.580 5.212 -6.839 1.00 0.49 H new ATOM 0 HA MET A 27 0.639 3.061 -7.036 1.00 0.46 H new ATOM 0 HB2 MET A 27 0.404 3.957 -9.353 1.00 0.55 H new ATOM 0 HB3 MET A 27 0.252 5.227 -8.155 1.00 0.55 H new ATOM 0 HG2 MET A 27 2.041 6.340 -9.007 1.00 1.10 H new ATOM 0 HG3 MET A 27 3.057 4.918 -8.876 1.00 1.10 H new ATOM 0 HE1 MET A 27 3.880 5.291 -12.522 1.00 3.18 H new ATOM 0 HE2 MET A 27 4.017 6.389 -11.128 1.00 3.18 H new ATOM 0 HE3 MET A 27 4.380 4.657 -10.936 1.00 3.18 H new ATOM 403 N VAL A 28 1.846 1.292 -8.224 1.00 0.37 N ATOM 404 CA VAL A 28 2.585 0.187 -8.811 1.00 0.38 C ATOM 405 C VAL A 28 1.795 -0.376 -9.995 1.00 0.37 C ATOM 406 O VAL A 28 0.652 0.013 -10.225 1.00 0.35 O ATOM 407 CB VAL A 28 2.892 -0.864 -7.743 1.00 0.39 C ATOM 408 CG1 VAL A 28 3.080 -0.213 -6.371 1.00 0.51 C ATOM 409 CG2 VAL A 28 1.799 -1.934 -7.696 1.00 0.41 C ATOM 0 H VAL A 28 0.919 1.048 -7.875 1.00 0.37 H new ATOM 0 HA VAL A 28 3.546 0.530 -9.194 1.00 0.38 H new ATOM 0 HB VAL A 28 3.828 -1.352 -8.014 1.00 0.39 H new ATOM 0 HG11 VAL A 28 3.297 -0.982 -5.630 1.00 0.51 H new ATOM 0 HG12 VAL A 28 3.909 0.494 -6.414 1.00 0.51 H new ATOM 0 HG13 VAL A 28 2.168 0.314 -6.090 1.00 0.51 H new ATOM 0 HG21 VAL A 28 2.042 -2.669 -6.928 1.00 0.41 H new ATOM 0 HG22 VAL A 28 0.842 -1.467 -7.461 1.00 0.41 H new ATOM 0 HG23 VAL A 28 1.733 -2.429 -8.665 1.00 0.41 H new ATOM 419 N PRO A 29 2.455 -1.310 -10.733 1.00 0.44 N ATOM 420 CA PRO A 29 1.827 -1.931 -11.887 1.00 0.47 C ATOM 421 C PRO A 29 0.783 -2.961 -11.455 1.00 0.43 C ATOM 422 O PRO A 29 1.127 -4.010 -10.912 1.00 0.46 O ATOM 423 CB PRO A 29 2.973 -2.542 -12.677 1.00 0.58 C ATOM 424 CG PRO A 29 4.139 -2.644 -11.708 1.00 0.61 C ATOM 425 CD PRO A 29 3.810 -1.795 -10.491 1.00 0.52 C ATOM 0 HA PRO A 29 1.274 -1.219 -12.499 1.00 0.47 H new ATOM 0 HB2 PRO A 29 2.700 -3.524 -13.065 1.00 0.58 H new ATOM 0 HB3 PRO A 29 3.231 -1.921 -13.535 1.00 0.58 H new ATOM 0 HG2 PRO A 29 4.303 -3.681 -11.416 1.00 0.61 H new ATOM 0 HG3 PRO A 29 5.058 -2.296 -12.179 1.00 0.61 H new ATOM 0 HD2 PRO A 29 3.863 -2.381 -9.573 1.00 0.52 H new ATOM 0 HD3 PRO A 29 4.513 -0.969 -10.383 1.00 0.52 H new ATOM 433 N TRP A 30 -0.474 -2.627 -11.712 1.00 0.40 N ATOM 434 CA TRP A 30 -1.571 -3.510 -11.356 1.00 0.40 C ATOM 435 C TRP A 30 -2.505 -3.615 -12.564 1.00 0.51 C ATOM 436 O TRP A 30 -2.315 -2.920 -13.561 1.00 1.07 O ATOM 437 CB TRP A 30 -2.280 -3.021 -10.092 1.00 0.34 C ATOM 438 CG TRP A 30 -3.458 -3.898 -9.661 1.00 0.37 C ATOM 439 CD1 TRP A 30 -4.743 -3.543 -9.521 1.00 0.40 C ATOM 440 CD2 TRP A 30 -3.407 -5.299 -9.317 1.00 0.41 C ATOM 441 NE1 TRP A 30 -5.520 -4.609 -9.113 1.00 0.45 N ATOM 442 CE2 TRP A 30 -4.681 -5.710 -8.985 1.00 0.45 C ATOM 443 CE3 TRP A 30 -2.318 -6.188 -9.286 1.00 0.44 C ATOM 444 CZ2 TRP A 30 -4.988 -7.021 -8.600 1.00 0.52 C ATOM 445 CZ3 TRP A 30 -2.642 -7.494 -8.900 1.00 0.51 C ATOM 446 CH2 TRP A 30 -3.920 -7.924 -8.563 1.00 0.55 C ATOM 0 H TRP A 30 -0.756 -1.757 -12.163 1.00 0.40 H new ATOM 0 HA TRP A 30 -1.201 -4.507 -11.115 1.00 0.40 H new ATOM 0 HB2 TRP A 30 -1.557 -2.975 -9.277 1.00 0.34 H new ATOM 0 HB3 TRP A 30 -2.638 -2.005 -10.259 1.00 0.34 H new ATOM 0 HD1 TRP A 30 -5.123 -2.549 -9.704 1.00 0.40 H new ATOM 0 HE1 TRP A 30 -6.525 -4.592 -8.938 1.00 0.45 H new ATOM 0 HE3 TRP A 30 -1.312 -5.887 -9.540 1.00 0.44 H new ATOM 0 HZ2 TRP A 30 -5.994 -7.319 -8.345 1.00 0.52 H new ATOM 0 HZ3 TRP A 30 -1.842 -8.219 -8.861 1.00 0.51 H new ATOM 0 HH2 TRP A 30 -4.088 -8.951 -8.274 1.00 0.55 H new ATOM 457 N ASP A 31 -3.493 -4.488 -12.434 1.00 0.64 N ATOM 458 CA ASP A 31 -4.456 -4.692 -13.502 1.00 0.66 C ATOM 459 C ASP A 31 -5.853 -4.854 -12.899 1.00 0.81 C ATOM 460 O ASP A 31 -6.492 -5.891 -13.073 1.00 1.73 O ATOM 461 CB ASP A 31 -4.136 -5.958 -14.298 1.00 0.62 C ATOM 462 CG ASP A 31 -4.574 -5.929 -15.764 1.00 0.73 C ATOM 463 OD1 ASP A 31 -4.916 -4.821 -16.231 1.00 1.55 O ATOM 464 OD2 ASP A 31 -4.558 -7.014 -16.383 1.00 1.79 O ATOM 0 H ASP A 31 -3.647 -5.062 -11.605 1.00 0.64 H new ATOM 0 HA ASP A 31 -4.412 -3.828 -14.165 1.00 0.66 H new ATOM 0 HB2 ASP A 31 -3.061 -6.131 -14.259 1.00 0.62 H new ATOM 0 HB3 ASP A 31 -4.613 -6.807 -13.809 1.00 0.62 H new ATOM 469 N GLY A 32 -6.286 -3.815 -12.201 1.00 0.59 N ATOM 470 CA GLY A 32 -7.595 -3.829 -11.571 1.00 0.58 C ATOM 471 C GLY A 32 -8.133 -2.408 -11.392 1.00 0.61 C ATOM 472 O GLY A 32 -9.338 -2.180 -11.483 1.00 0.69 O ATOM 0 H GLY A 32 -5.753 -2.957 -12.058 1.00 0.59 H new ATOM 0 HA2 GLY A 32 -8.289 -4.410 -12.178 1.00 0.58 H new ATOM 0 HA3 GLY A 32 -7.530 -4.322 -10.601 1.00 0.58 H new ATOM 476 N CYS A 33 -7.213 -1.489 -11.139 1.00 0.62 N ATOM 477 CA CYS A 33 -7.579 -0.096 -10.946 1.00 0.66 C ATOM 478 C CYS A 33 -7.952 0.496 -12.307 1.00 0.66 C ATOM 479 O CYS A 33 -7.707 -0.118 -13.343 1.00 0.65 O ATOM 480 CB CYS A 33 -6.458 0.695 -10.268 1.00 0.71 C ATOM 481 SG CYS A 33 -7.084 1.481 -8.739 1.00 1.01 S ATOM 0 H CYS A 33 -6.214 -1.682 -11.063 1.00 0.62 H new ATOM 0 HA CYS A 33 -8.436 -0.032 -10.276 1.00 0.66 H new ATOM 0 HB2 CYS A 33 -5.626 0.032 -10.032 1.00 0.71 H new ATOM 0 HB3 CYS A 33 -6.076 1.456 -10.948 1.00 0.71 H new ATOM 0 HG CYS A 33 -6.124 2.148 -8.170 1.00 1.01 H new ATOM 487 N LYS A 34 -8.541 1.682 -12.259 1.00 0.70 N ATOM 488 CA LYS A 34 -8.951 2.364 -13.475 1.00 0.74 C ATOM 489 C LYS A 34 -7.715 2.675 -14.321 1.00 0.70 C ATOM 490 O LYS A 34 -7.810 2.803 -15.540 1.00 0.74 O ATOM 491 CB LYS A 34 -9.794 3.595 -13.141 1.00 0.82 C ATOM 492 CG LYS A 34 -11.040 3.664 -14.028 1.00 1.11 C ATOM 493 CD LYS A 34 -12.265 3.110 -13.297 1.00 2.14 C ATOM 494 CE LYS A 34 -12.334 1.587 -13.421 1.00 3.59 C ATOM 495 NZ LYS A 34 -13.742 1.131 -13.422 1.00 4.92 N ATOM 0 H LYS A 34 -8.744 2.188 -11.397 1.00 0.70 H new ATOM 0 HA LYS A 34 -9.594 1.720 -14.075 1.00 0.74 H new ATOM 0 HB2 LYS A 34 -10.091 3.563 -12.093 1.00 0.82 H new ATOM 0 HB3 LYS A 34 -9.197 4.497 -13.276 1.00 0.82 H new ATOM 0 HG2 LYS A 34 -11.224 4.697 -14.323 1.00 1.11 H new ATOM 0 HG3 LYS A 34 -10.871 3.097 -14.943 1.00 1.11 H new ATOM 0 HD2 LYS A 34 -12.223 3.391 -12.245 1.00 2.14 H new ATOM 0 HD3 LYS A 34 -13.171 3.554 -13.710 1.00 2.14 H new ATOM 0 HE2 LYS A 34 -11.842 1.268 -14.340 1.00 3.59 H new ATOM 0 HE3 LYS A 34 -11.796 1.124 -12.594 1.00 3.59 H new ATOM 0 HZ1 LYS A 34 -13.771 0.095 -13.507 1.00 4.92 H new ATOM 0 HZ2 LYS A 34 -14.201 1.419 -12.534 1.00 4.92 H new ATOM 0 HZ3 LYS A 34 -14.245 1.558 -14.226 1.00 4.92 H new ATOM 509 N ALA A 35 -6.585 2.790 -13.640 1.00 0.63 N ATOM 510 CA ALA A 35 -5.332 3.084 -14.313 1.00 0.62 C ATOM 511 C ALA A 35 -4.389 1.887 -14.174 1.00 0.57 C ATOM 512 O ALA A 35 -3.170 2.038 -14.255 1.00 0.60 O ATOM 513 CB ALA A 35 -4.732 4.368 -13.738 1.00 0.62 C ATOM 0 H ALA A 35 -6.511 2.685 -12.628 1.00 0.63 H new ATOM 0 HA ALA A 35 -5.499 3.250 -15.377 1.00 0.62 H new ATOM 0 HB1 ALA A 35 -3.792 4.588 -14.243 1.00 0.62 H new ATOM 0 HB2 ALA A 35 -5.427 5.194 -13.889 1.00 0.62 H new ATOM 0 HB3 ALA A 35 -4.549 4.238 -12.671 1.00 0.62 H new ATOM 519 N GLY A 36 -4.988 0.724 -13.967 1.00 0.55 N ATOM 520 CA GLY A 36 -4.216 -0.499 -13.815 1.00 0.53 C ATOM 521 C GLY A 36 -2.976 -0.261 -12.953 1.00 0.47 C ATOM 522 O GLY A 36 -1.864 -0.606 -13.349 1.00 0.48 O ATOM 0 H GLY A 36 -5.998 0.602 -13.901 1.00 0.55 H new ATOM 0 HA2 GLY A 36 -4.837 -1.271 -13.360 1.00 0.53 H new ATOM 0 HA3 GLY A 36 -3.916 -0.868 -14.796 1.00 0.53 H new ATOM 526 N GLN A 37 -3.208 0.327 -11.787 1.00 0.44 N ATOM 527 CA GLN A 37 -2.123 0.615 -10.865 1.00 0.40 C ATOM 528 C GLN A 37 -2.627 0.565 -9.422 1.00 0.37 C ATOM 529 O GLN A 37 -3.521 1.322 -9.046 1.00 0.40 O ATOM 530 CB GLN A 37 -1.484 1.970 -11.176 1.00 0.44 C ATOM 531 CG GLN A 37 -2.542 3.072 -11.248 1.00 0.48 C ATOM 532 CD GLN A 37 -2.380 4.064 -10.094 1.00 0.51 C ATOM 533 OE1 GLN A 37 -1.482 4.890 -10.073 1.00 0.55 O ATOM 534 NE2 GLN A 37 -3.296 3.936 -9.138 1.00 0.53 N ATOM 0 H GLN A 37 -4.132 0.611 -11.461 1.00 0.44 H new ATOM 0 HA GLN A 37 -1.355 -0.148 -10.988 1.00 0.40 H new ATOM 0 HB2 GLN A 37 -0.751 2.215 -10.408 1.00 0.44 H new ATOM 0 HB3 GLN A 37 -0.947 1.914 -12.123 1.00 0.44 H new ATOM 0 HG2 GLN A 37 -2.460 3.598 -12.199 1.00 0.48 H new ATOM 0 HG3 GLN A 37 -3.537 2.628 -11.214 1.00 0.48 H new ATOM 0 HE21 GLN A 37 -4.021 3.223 -9.218 1.00 0.53 H new ATOM 0 HE22 GLN A 37 -3.274 4.551 -8.325 1.00 0.53 H new ATOM 543 N ILE A 38 -2.032 -0.334 -8.651 1.00 0.33 N ATOM 544 CA ILE A 38 -2.408 -0.493 -7.257 1.00 0.34 C ATOM 545 C ILE A 38 -1.431 0.289 -6.377 1.00 0.34 C ATOM 546 O ILE A 38 -0.220 0.232 -6.585 1.00 0.37 O ATOM 547 CB ILE A 38 -2.512 -1.975 -6.896 1.00 0.36 C ATOM 548 CG1 ILE A 38 -3.507 -2.193 -5.754 1.00 0.46 C ATOM 549 CG2 ILE A 38 -1.135 -2.558 -6.574 1.00 0.39 C ATOM 550 CD1 ILE A 38 -4.730 -2.977 -6.234 1.00 0.50 C ATOM 0 H ILE A 38 -1.291 -0.960 -8.966 1.00 0.33 H new ATOM 0 HA ILE A 38 -3.399 -0.076 -7.080 1.00 0.34 H new ATOM 0 HB ILE A 38 -2.895 -2.512 -7.764 1.00 0.36 H new ATOM 0 HG12 ILE A 38 -3.021 -2.733 -4.941 1.00 0.46 H new ATOM 0 HG13 ILE A 38 -3.823 -1.230 -5.353 1.00 0.46 H new ATOM 0 HG21 ILE A 38 -1.237 -3.613 -6.320 1.00 0.39 H new ATOM 0 HG22 ILE A 38 -0.484 -2.455 -7.442 1.00 0.39 H new ATOM 0 HG23 ILE A 38 -0.701 -2.022 -5.730 1.00 0.39 H new ATOM 0 HD11 ILE A 38 -5.421 -3.118 -5.403 1.00 0.50 H new ATOM 0 HD12 ILE A 38 -5.228 -2.423 -7.030 1.00 0.50 H new ATOM 0 HD13 ILE A 38 -4.414 -3.949 -6.612 1.00 0.50 H new ATOM 562 N ALA A 39 -1.993 1.002 -5.411 1.00 0.39 N ATOM 563 CA ALA A 39 -1.185 1.793 -4.499 1.00 0.42 C ATOM 564 C ALA A 39 -0.472 0.862 -3.517 1.00 0.43 C ATOM 565 O ALA A 39 -1.096 0.316 -2.608 1.00 0.49 O ATOM 566 CB ALA A 39 -2.073 2.818 -3.790 1.00 0.49 C ATOM 0 H ALA A 39 -2.998 1.048 -5.241 1.00 0.39 H new ATOM 0 HA ALA A 39 -0.420 2.345 -5.044 1.00 0.42 H new ATOM 0 HB1 ALA A 39 -1.468 3.412 -3.105 1.00 0.49 H new ATOM 0 HB2 ALA A 39 -2.534 3.473 -4.529 1.00 0.49 H new ATOM 0 HB3 ALA A 39 -2.851 2.300 -3.230 1.00 0.49 H new ATOM 572 N SER A 40 0.826 0.709 -3.733 1.00 0.43 N ATOM 573 CA SER A 40 1.631 -0.148 -2.878 1.00 0.47 C ATOM 574 C SER A 40 3.067 0.376 -2.818 1.00 0.43 C ATOM 575 O SER A 40 3.391 1.385 -3.442 1.00 0.50 O ATOM 576 CB SER A 40 1.614 -1.595 -3.375 1.00 0.57 C ATOM 577 OG SER A 40 0.499 -2.321 -2.865 1.00 1.00 O ATOM 0 H SER A 40 1.341 1.164 -4.487 1.00 0.43 H new ATOM 0 HA SER A 40 1.202 -0.132 -1.876 1.00 0.47 H new ATOM 0 HB2 SER A 40 1.585 -1.604 -4.465 1.00 0.57 H new ATOM 0 HB3 SER A 40 2.537 -2.092 -3.077 1.00 0.57 H new ATOM 0 HG SER A 40 -0.239 -1.702 -2.684 1.00 1.00 H new ATOM 583 N SER A 41 3.891 -0.334 -2.060 1.00 0.48 N ATOM 584 CA SER A 41 5.285 0.046 -1.909 1.00 0.52 C ATOM 585 C SER A 41 6.109 -0.519 -3.067 1.00 0.80 C ATOM 586 O SER A 41 6.025 -1.707 -3.372 1.00 1.50 O ATOM 587 CB SER A 41 5.847 -0.439 -0.571 1.00 0.82 C ATOM 588 OG SER A 41 5.090 -1.521 -0.035 1.00 2.36 O ATOM 0 H SER A 41 3.619 -1.171 -1.544 1.00 0.48 H new ATOM 0 HA SER A 41 5.346 1.134 -1.924 1.00 0.52 H new ATOM 0 HB2 SER A 41 6.882 -0.752 -0.705 1.00 0.82 H new ATOM 0 HB3 SER A 41 5.853 0.387 0.140 1.00 0.82 H new ATOM 0 HG SER A 41 5.481 -1.803 0.818 1.00 2.36 H new ATOM 594 N PRO A 42 6.909 0.383 -3.698 1.00 0.87 N ATOM 595 CA PRO A 42 7.748 -0.013 -4.816 1.00 1.19 C ATOM 596 C PRO A 42 8.964 -0.806 -4.335 1.00 0.82 C ATOM 597 O PRO A 42 9.188 -1.934 -4.771 1.00 1.42 O ATOM 598 CB PRO A 42 8.122 1.287 -5.508 1.00 1.86 C ATOM 599 CG PRO A 42 7.868 2.388 -4.491 1.00 2.09 C ATOM 600 CD PRO A 42 7.034 1.799 -3.364 1.00 1.46 C ATOM 0 HA PRO A 42 7.238 -0.684 -5.508 1.00 1.19 H new ATOM 0 HB2 PRO A 42 9.166 1.277 -5.820 1.00 1.86 H new ATOM 0 HB3 PRO A 42 7.522 1.438 -6.406 1.00 1.86 H new ATOM 0 HG2 PRO A 42 8.811 2.776 -4.105 1.00 2.09 H new ATOM 0 HG3 PRO A 42 7.345 3.224 -4.956 1.00 2.09 H new ATOM 0 HD2 PRO A 42 7.520 1.937 -2.398 1.00 1.46 H new ATOM 0 HD3 PRO A 42 6.057 2.279 -3.301 1.00 1.46 H new ATOM 608 N ARG A 43 9.719 -0.185 -3.440 1.00 0.90 N ATOM 609 CA ARG A 43 10.908 -0.819 -2.895 1.00 1.52 C ATOM 610 C ARG A 43 10.921 -0.698 -1.369 1.00 1.73 C ATOM 611 O ARG A 43 11.394 -1.597 -0.676 1.00 3.43 O ATOM 612 CB ARG A 43 12.180 -0.184 -3.461 1.00 2.09 C ATOM 613 CG ARG A 43 12.137 -0.141 -4.989 1.00 1.93 C ATOM 614 CD ARG A 43 12.868 -1.342 -5.593 1.00 2.41 C ATOM 615 NE ARG A 43 11.922 -2.462 -5.792 1.00 2.81 N ATOM 616 CZ ARG A 43 12.095 -3.441 -6.692 1.00 3.45 C ATOM 617 NH1 ARG A 43 13.178 -3.442 -7.480 1.00 3.96 N ATOM 618 NH2 ARG A 43 11.183 -4.416 -6.804 1.00 4.03 N ATOM 0 H ARG A 43 9.531 0.750 -3.079 1.00 0.90 H new ATOM 0 HA ARG A 43 10.883 -1.871 -3.180 1.00 1.52 H new ATOM 0 HB2 ARG A 43 12.292 0.827 -3.068 1.00 2.09 H new ATOM 0 HB3 ARG A 43 13.051 -0.752 -3.134 1.00 2.09 H new ATOM 0 HG2 ARG A 43 11.101 -0.134 -5.327 1.00 1.93 H new ATOM 0 HG3 ARG A 43 12.594 0.783 -5.343 1.00 1.93 H new ATOM 0 HD2 ARG A 43 13.319 -1.063 -6.545 1.00 2.41 H new ATOM 0 HD3 ARG A 43 13.679 -1.653 -4.935 1.00 2.41 H new ATOM 0 HE ARG A 43 11.086 -2.491 -5.208 1.00 2.81 H new ATOM 0 HH11 ARG A 43 13.871 -2.698 -7.395 1.00 3.96 H new ATOM 0 HH12 ARG A 43 13.310 -4.187 -8.165 1.00 3.96 H new ATOM 0 HH21 ARG A 43 10.357 -4.413 -6.205 1.00 4.03 H new ATOM 0 HH22 ARG A 43 11.314 -5.161 -7.488 1.00 4.03 H new ATOM 632 N THR A 44 10.395 0.420 -0.892 1.00 0.85 N ATOM 633 CA THR A 44 10.340 0.671 0.539 1.00 0.87 C ATOM 634 C THR A 44 11.753 0.756 1.120 1.00 0.93 C ATOM 635 O THR A 44 11.929 0.750 2.337 1.00 1.10 O ATOM 636 CB THR A 44 9.485 -0.425 1.178 1.00 1.15 C ATOM 637 OG1 THR A 44 8.145 -0.025 0.902 1.00 1.60 O ATOM 638 CG2 THR A 44 9.569 -0.418 2.705 1.00 1.05 C ATOM 0 H THR A 44 10.003 1.163 -1.471 1.00 0.85 H new ATOM 0 HA THR A 44 9.875 1.633 0.755 1.00 0.87 H new ATOM 0 HB THR A 44 9.802 -1.398 0.802 1.00 1.15 H new ATOM 0 HG1 THR A 44 7.528 -0.533 1.470 1.00 1.60 H new ATOM 0 HG21 THR A 44 8.944 -1.215 3.107 1.00 1.05 H new ATOM 0 HG22 THR A 44 10.602 -0.577 3.013 1.00 1.05 H new ATOM 0 HG23 THR A 44 9.221 0.543 3.084 1.00 1.05 H new ATOM 646 N GLU A 45 12.724 0.831 0.222 1.00 1.07 N ATOM 647 CA GLU A 45 14.115 0.918 0.630 1.00 1.43 C ATOM 648 C GLU A 45 14.294 2.015 1.680 1.00 1.32 C ATOM 649 O GLU A 45 15.260 2.001 2.441 1.00 1.49 O ATOM 650 CB GLU A 45 15.026 1.159 -0.576 1.00 1.80 C ATOM 651 CG GLU A 45 14.715 2.502 -1.239 1.00 1.83 C ATOM 652 CD GLU A 45 15.853 2.933 -2.165 1.00 2.35 C ATOM 653 OE1 GLU A 45 16.874 3.414 -1.627 1.00 3.18 O ATOM 654 OE2 GLU A 45 15.678 2.772 -3.392 1.00 2.87 O ATOM 0 H GLU A 45 12.575 0.833 -0.787 1.00 1.07 H new ATOM 0 HA GLU A 45 14.402 -0.034 1.077 1.00 1.43 H new ATOM 0 HB2 GLU A 45 16.068 1.139 -0.258 1.00 1.80 H new ATOM 0 HB3 GLU A 45 14.898 0.354 -1.300 1.00 1.80 H new ATOM 0 HG2 GLU A 45 13.788 2.425 -1.808 1.00 1.83 H new ATOM 0 HG3 GLU A 45 14.557 3.262 -0.473 1.00 1.83 H new ATOM 661 N ASP A 46 13.347 2.943 1.688 1.00 1.13 N ATOM 662 CA ASP A 46 13.387 4.046 2.632 1.00 1.17 C ATOM 663 C ASP A 46 12.115 4.032 3.481 1.00 0.91 C ATOM 664 O ASP A 46 11.088 4.576 3.077 1.00 1.85 O ATOM 665 CB ASP A 46 13.456 5.390 1.906 1.00 1.63 C ATOM 666 CG ASP A 46 14.867 5.946 1.707 1.00 2.29 C ATOM 667 OD1 ASP A 46 15.821 5.196 2.007 1.00 3.41 O ATOM 668 OD2 ASP A 46 14.961 7.110 1.258 1.00 2.52 O ATOM 0 H ASP A 46 12.547 2.953 1.055 1.00 1.13 H new ATOM 0 HA ASP A 46 14.275 3.926 3.253 1.00 1.17 H new ATOM 0 HB2 ASP A 46 12.983 5.283 0.930 1.00 1.63 H new ATOM 0 HB3 ASP A 46 12.870 6.119 2.466 1.00 1.63 H new ATOM 673 N CYS A 47 12.223 3.403 4.643 1.00 1.13 N ATOM 674 CA CYS A 47 11.094 3.310 5.552 1.00 0.80 C ATOM 675 C CYS A 47 11.436 2.291 6.641 1.00 1.13 C ATOM 676 O CYS A 47 12.138 1.314 6.383 1.00 1.37 O ATOM 677 CB CYS A 47 9.803 2.947 4.816 1.00 0.70 C ATOM 678 SG CYS A 47 8.575 2.037 5.823 1.00 0.87 S ATOM 0 H CYS A 47 13.076 2.953 4.975 1.00 1.13 H new ATOM 0 HA CYS A 47 10.912 4.282 6.010 1.00 0.80 H new ATOM 0 HB2 CYS A 47 9.342 3.863 4.447 1.00 0.70 H new ATOM 0 HB3 CYS A 47 10.056 2.344 3.944 1.00 0.70 H new ATOM 0 HG CYS A 47 7.524 1.784 5.101 1.00 0.87 H new ATOM 683 N VAL A 48 10.925 2.555 7.835 1.00 1.45 N ATOM 684 CA VAL A 48 11.168 1.672 8.964 1.00 2.02 C ATOM 685 C VAL A 48 10.270 2.087 10.131 1.00 1.71 C ATOM 686 O VAL A 48 10.727 2.734 11.071 1.00 1.91 O ATOM 687 CB VAL A 48 12.655 1.677 9.322 1.00 2.61 C ATOM 688 CG1 VAL A 48 13.178 3.109 9.470 1.00 2.50 C ATOM 689 CG2 VAL A 48 12.916 0.864 10.591 1.00 3.72 C ATOM 0 H VAL A 48 10.344 3.367 8.045 1.00 1.45 H new ATOM 0 HA VAL A 48 10.914 0.644 8.707 1.00 2.02 H new ATOM 0 HB VAL A 48 13.199 1.204 8.504 1.00 2.61 H new ATOM 0 HG11 VAL A 48 14.238 3.085 9.725 1.00 2.50 H new ATOM 0 HG12 VAL A 48 13.043 3.645 8.530 1.00 2.50 H new ATOM 0 HG13 VAL A 48 12.626 3.618 10.260 1.00 2.50 H new ATOM 0 HG21 VAL A 48 13.981 0.884 10.823 1.00 3.72 H new ATOM 0 HG22 VAL A 48 12.356 1.295 11.421 1.00 3.72 H new ATOM 0 HG23 VAL A 48 12.598 -0.167 10.435 1.00 3.72 H new ATOM 699 N GLY A 49 9.008 1.695 10.033 1.00 1.78 N ATOM 700 CA GLY A 49 8.042 2.017 11.069 1.00 1.96 C ATOM 701 C GLY A 49 8.038 3.518 11.368 1.00 1.52 C ATOM 702 O GLY A 49 8.921 4.020 12.061 1.00 1.62 O ATOM 0 H GLY A 49 8.632 1.157 9.252 1.00 1.78 H new ATOM 0 HA2 GLY A 49 7.047 1.703 10.754 1.00 1.96 H new ATOM 0 HA3 GLY A 49 8.279 1.462 11.977 1.00 1.96 H new ATOM 706 N CYS A 50 7.034 4.194 10.829 1.00 1.53 N ATOM 707 CA CYS A 50 6.903 5.627 11.029 1.00 1.45 C ATOM 708 C CYS A 50 5.454 6.022 10.739 1.00 2.25 C ATOM 709 O CYS A 50 4.747 5.321 10.016 1.00 2.61 O ATOM 710 CB CYS A 50 7.891 6.412 10.163 1.00 1.01 C ATOM 711 SG CYS A 50 7.151 7.233 8.706 1.00 1.68 S ATOM 0 H CYS A 50 6.303 3.775 10.254 1.00 1.53 H new ATOM 0 HA CYS A 50 7.148 5.876 12.062 1.00 1.45 H new ATOM 0 HB2 CYS A 50 8.374 7.168 10.782 1.00 1.01 H new ATOM 0 HB3 CYS A 50 8.672 5.733 9.822 1.00 1.01 H new ATOM 0 HG CYS A 50 7.186 6.425 7.688 1.00 1.68 H new ATOM 716 N LYS A 51 5.052 7.144 11.319 1.00 3.34 N ATOM 717 CA LYS A 51 3.700 7.641 11.132 1.00 4.25 C ATOM 718 C LYS A 51 2.708 6.645 11.736 1.00 2.38 C ATOM 719 O LYS A 51 2.194 6.863 12.832 1.00 2.53 O ATOM 720 CB LYS A 51 3.441 7.949 9.656 1.00 6.13 C ATOM 721 CG LYS A 51 2.678 9.266 9.496 1.00 8.12 C ATOM 722 CD LYS A 51 1.288 9.175 10.130 1.00 8.72 C ATOM 723 CE LYS A 51 1.058 10.324 11.114 1.00 9.90 C ATOM 724 NZ LYS A 51 -0.312 10.863 10.970 1.00 11.06 N ATOM 0 H LYS A 51 5.640 7.723 11.919 1.00 3.34 H new ATOM 0 HA LYS A 51 3.565 8.586 11.659 1.00 4.25 H new ATOM 0 HB2 LYS A 51 4.389 8.007 9.121 1.00 6.13 H new ATOM 0 HB3 LYS A 51 2.870 7.137 9.206 1.00 6.13 H new ATOM 0 HG2 LYS A 51 3.241 10.075 9.960 1.00 8.12 H new ATOM 0 HG3 LYS A 51 2.584 9.510 8.438 1.00 8.12 H new ATOM 0 HD2 LYS A 51 0.526 9.201 9.351 1.00 8.72 H new ATOM 0 HD3 LYS A 51 1.182 8.222 10.647 1.00 8.72 H new ATOM 0 HE2 LYS A 51 1.212 9.973 12.134 1.00 9.90 H new ATOM 0 HE3 LYS A 51 1.787 11.115 10.936 1.00 9.90 H new ATOM 0 HZ1 LYS A 51 -0.451 11.642 11.645 1.00 11.06 H new ATOM 0 HZ2 LYS A 51 -0.446 11.216 10.001 1.00 11.06 H new ATOM 0 HZ3 LYS A 51 -1.003 10.110 11.163 1.00 11.06 H new ATOM 738 N ARG A 52 2.467 5.574 10.994 1.00 1.35 N ATOM 739 CA ARG A 52 1.546 4.545 11.443 1.00 1.65 C ATOM 740 C ARG A 52 1.330 3.508 10.338 1.00 1.73 C ATOM 741 O ARG A 52 1.888 2.414 10.391 1.00 3.41 O ATOM 742 CB ARG A 52 0.197 5.148 11.837 1.00 3.56 C ATOM 743 CG ARG A 52 0.055 5.226 13.359 1.00 4.64 C ATOM 744 CD ARG A 52 -1.350 4.813 13.801 1.00 6.00 C ATOM 745 NE ARG A 52 -1.271 3.664 14.731 1.00 6.86 N ATOM 746 CZ ARG A 52 -2.284 3.254 15.506 1.00 8.12 C ATOM 747 NH1 ARG A 52 -3.460 3.896 15.468 1.00 8.72 N ATOM 748 NH2 ARG A 52 -2.121 2.201 16.319 1.00 9.15 N ATOM 0 H ARG A 52 2.894 5.397 10.085 1.00 1.35 H new ATOM 0 HA ARG A 52 1.986 4.064 12.317 1.00 1.65 H new ATOM 0 HB2 ARG A 52 0.101 6.145 11.408 1.00 3.56 H new ATOM 0 HB3 ARG A 52 -0.610 4.544 11.423 1.00 3.56 H new ATOM 0 HG2 ARG A 52 0.794 4.578 13.830 1.00 4.64 H new ATOM 0 HG3 ARG A 52 0.262 6.242 13.695 1.00 4.64 H new ATOM 0 HD2 ARG A 52 -1.848 5.652 14.287 1.00 6.00 H new ATOM 0 HD3 ARG A 52 -1.950 4.547 12.931 1.00 6.00 H new ATOM 0 HE ARG A 52 -0.390 3.152 14.785 1.00 6.86 H new ATOM 0 HH11 ARG A 52 -3.584 4.697 14.849 1.00 8.72 H new ATOM 0 HH12 ARG A 52 -4.231 3.583 16.058 1.00 8.72 H new ATOM 0 HH21 ARG A 52 -1.226 1.712 16.347 1.00 9.15 H new ATOM 0 HH22 ARG A 52 -2.892 1.888 16.909 1.00 9.15 H new ATOM 762 N CYS A 53 0.519 3.890 9.363 1.00 1.20 N ATOM 763 CA CYS A 53 0.223 3.007 8.247 1.00 0.84 C ATOM 764 C CYS A 53 -0.009 1.599 8.798 1.00 1.23 C ATOM 765 O CYS A 53 0.576 0.633 8.311 1.00 2.56 O ATOM 766 CB CYS A 53 1.333 3.032 7.195 1.00 0.72 C ATOM 767 SG CYS A 53 2.895 2.229 7.708 1.00 0.85 S ATOM 0 H CYS A 53 0.058 4.799 9.322 1.00 1.20 H new ATOM 0 HA CYS A 53 -0.677 3.350 7.737 1.00 0.84 H new ATOM 0 HB2 CYS A 53 0.969 2.543 6.292 1.00 0.72 H new ATOM 0 HB3 CYS A 53 1.543 4.069 6.933 1.00 0.72 H new ATOM 0 HG CYS A 53 2.877 2.026 8.992 1.00 0.85 H new ATOM 772 N GLU A 54 -0.865 1.526 9.807 1.00 1.13 N ATOM 773 CA GLU A 54 -1.181 0.251 10.430 1.00 1.39 C ATOM 774 C GLU A 54 -2.582 -0.208 10.017 1.00 1.73 C ATOM 775 O GLU A 54 -3.318 -0.771 10.826 1.00 2.42 O ATOM 776 CB GLU A 54 -1.060 0.339 11.953 1.00 1.74 C ATOM 777 CG GLU A 54 -2.084 1.320 12.528 1.00 1.98 C ATOM 778 CD GLU A 54 -2.844 0.695 13.699 1.00 2.63 C ATOM 779 OE1 GLU A 54 -2.161 0.149 14.592 1.00 3.12 O ATOM 780 OE2 GLU A 54 -4.092 0.777 13.675 1.00 3.59 O ATOM 0 H GLU A 54 -1.349 2.329 10.209 1.00 1.13 H new ATOM 0 HA GLU A 54 -0.460 -0.489 10.084 1.00 1.39 H new ATOM 0 HB2 GLU A 54 -1.210 -0.648 12.391 1.00 1.74 H new ATOM 0 HB3 GLU A 54 -0.053 0.658 12.224 1.00 1.74 H new ATOM 0 HG2 GLU A 54 -1.578 2.226 12.861 1.00 1.98 H new ATOM 0 HG3 GLU A 54 -2.787 1.615 11.749 1.00 1.98 H new ATOM 787 N THR A 55 -2.907 0.050 8.758 1.00 1.36 N ATOM 788 CA THR A 55 -4.205 -0.330 8.229 1.00 1.72 C ATOM 789 C THR A 55 -4.043 -1.357 7.106 1.00 2.00 C ATOM 790 O THR A 55 -4.669 -2.415 7.133 1.00 3.30 O ATOM 791 CB THR A 55 -4.927 0.945 7.787 1.00 1.80 C ATOM 792 OG1 THR A 55 -6.309 0.608 7.870 1.00 2.97 O ATOM 793 CG2 THR A 55 -4.708 1.258 6.305 1.00 2.30 C ATOM 0 H THR A 55 -2.294 0.517 8.090 1.00 1.36 H new ATOM 0 HA THR A 55 -4.814 -0.819 8.989 1.00 1.72 H new ATOM 0 HB THR A 55 -4.582 1.785 8.390 1.00 1.80 H new ATOM 0 HG1 THR A 55 -6.851 1.380 7.602 1.00 2.97 H new ATOM 0 HG21 THR A 55 -5.241 2.172 6.043 1.00 2.30 H new ATOM 0 HG22 THR A 55 -3.643 1.392 6.115 1.00 2.30 H new ATOM 0 HG23 THR A 55 -5.083 0.433 5.700 1.00 2.30 H new ATOM 801 N ALA A 56 -3.200 -1.008 6.146 1.00 1.10 N ATOM 802 CA ALA A 56 -2.948 -1.887 5.015 1.00 1.22 C ATOM 803 C ALA A 56 -4.253 -2.576 4.610 1.00 1.54 C ATOM 804 O ALA A 56 -4.360 -3.799 4.678 1.00 3.25 O ATOM 805 CB ALA A 56 -1.850 -2.886 5.382 1.00 1.35 C ATOM 0 H ALA A 56 -2.682 -0.129 6.127 1.00 1.10 H new ATOM 0 HA ALA A 56 -2.596 -1.317 4.155 1.00 1.22 H new ATOM 0 HB1 ALA A 56 -1.660 -3.545 4.535 1.00 1.35 H new ATOM 0 HB2 ALA A 56 -0.937 -2.347 5.634 1.00 1.35 H new ATOM 0 HB3 ALA A 56 -2.169 -3.479 6.239 1.00 1.35 H new ATOM 811 N CYS A 57 -5.212 -1.760 4.197 1.00 0.69 N ATOM 812 CA CYS A 57 -6.505 -2.276 3.781 1.00 0.64 C ATOM 813 C CYS A 57 -7.125 -3.026 4.961 1.00 0.91 C ATOM 814 O CYS A 57 -6.413 -3.492 5.849 1.00 1.29 O ATOM 815 CB CYS A 57 -6.387 -3.162 2.540 1.00 0.54 C ATOM 816 SG CYS A 57 -7.443 -2.658 1.133 1.00 0.68 S ATOM 0 H CYS A 57 -5.119 -0.746 4.142 1.00 0.69 H new ATOM 0 HA CYS A 57 -7.155 -1.449 3.496 1.00 0.64 H new ATOM 0 HB2 CYS A 57 -5.347 -3.167 2.212 1.00 0.54 H new ATOM 0 HB3 CYS A 57 -6.639 -4.186 2.817 1.00 0.54 H new ATOM 0 HG CYS A 57 -7.143 -3.370 0.088 1.00 0.68 H new ATOM 821 N PRO A 58 -8.481 -3.123 4.932 1.00 1.09 N ATOM 822 CA PRO A 58 -9.206 -3.809 5.989 1.00 1.39 C ATOM 823 C PRO A 58 -9.062 -5.326 5.857 1.00 1.30 C ATOM 824 O PRO A 58 -8.102 -5.908 6.360 1.00 2.62 O ATOM 825 CB PRO A 58 -10.644 -3.335 5.851 1.00 1.87 C ATOM 826 CG PRO A 58 -10.763 -2.768 4.446 1.00 1.94 C ATOM 827 CD PRO A 58 -9.358 -2.583 3.897 1.00 1.40 C ATOM 0 HA PRO A 58 -8.818 -3.580 6.982 1.00 1.39 H new ATOM 0 HB2 PRO A 58 -11.343 -4.158 6.000 1.00 1.87 H new ATOM 0 HB3 PRO A 58 -10.879 -2.578 6.599 1.00 1.87 H new ATOM 0 HG2 PRO A 58 -11.336 -3.443 3.809 1.00 1.94 H new ATOM 0 HG3 PRO A 58 -11.295 -1.817 4.462 1.00 1.94 H new ATOM 0 HD2 PRO A 58 -9.229 -3.112 2.953 1.00 1.40 H new ATOM 0 HD3 PRO A 58 -9.143 -1.532 3.705 1.00 1.40 H new ATOM 835 N THR A 59 -10.028 -5.924 5.176 1.00 1.84 N ATOM 836 CA THR A 59 -10.020 -7.362 4.971 1.00 1.96 C ATOM 837 C THR A 59 -10.279 -7.693 3.500 1.00 1.77 C ATOM 838 O THR A 59 -10.268 -8.860 3.112 1.00 2.49 O ATOM 839 CB THR A 59 -11.046 -7.980 5.924 1.00 2.56 C ATOM 840 OG1 THR A 59 -10.628 -7.547 7.214 1.00 2.87 O ATOM 841 CG2 THR A 59 -10.939 -9.505 5.989 1.00 3.34 C ATOM 0 H THR A 59 -10.822 -5.438 4.759 1.00 1.84 H new ATOM 0 HA THR A 59 -9.044 -7.789 5.199 1.00 1.96 H new ATOM 0 HB THR A 59 -12.051 -7.699 5.607 1.00 2.56 H new ATOM 0 HG1 THR A 59 -11.240 -7.902 7.892 1.00 2.87 H new ATOM 0 HG21 THR A 59 -11.688 -9.893 6.679 1.00 3.34 H new ATOM 0 HG22 THR A 59 -11.107 -9.924 4.997 1.00 3.34 H new ATOM 0 HG23 THR A 59 -9.945 -9.785 6.338 1.00 3.34 H new ATOM 849 N ASP A 60 -10.507 -6.645 2.722 1.00 1.92 N ATOM 850 CA ASP A 60 -10.768 -6.809 1.303 1.00 2.13 C ATOM 851 C ASP A 60 -9.735 -7.767 0.706 1.00 1.70 C ATOM 852 O ASP A 60 -10.008 -8.440 -0.287 1.00 2.05 O ATOM 853 CB ASP A 60 -10.657 -5.475 0.564 1.00 2.33 C ATOM 854 CG ASP A 60 -11.961 -4.966 -0.054 1.00 3.22 C ATOM 855 OD1 ASP A 60 -12.264 -5.410 -1.184 1.00 3.69 O ATOM 856 OD2 ASP A 60 -12.625 -4.147 0.615 1.00 4.01 O ATOM 0 H ASP A 60 -10.516 -5.679 3.048 1.00 1.92 H new ATOM 0 HA ASP A 60 -11.779 -7.201 1.190 1.00 2.13 H new ATOM 0 HB2 ASP A 60 -10.284 -4.722 1.259 1.00 2.33 H new ATOM 0 HB3 ASP A 60 -9.913 -5.576 -0.226 1.00 2.33 H new ATOM 861 N PHE A 61 -8.571 -7.799 1.337 1.00 1.12 N ATOM 862 CA PHE A 61 -7.496 -8.664 0.880 1.00 1.04 C ATOM 863 C PHE A 61 -6.600 -9.087 2.047 1.00 1.29 C ATOM 864 O PHE A 61 -6.839 -10.117 2.675 1.00 2.00 O ATOM 865 CB PHE A 61 -6.664 -7.856 -0.117 1.00 0.90 C ATOM 866 CG PHE A 61 -7.255 -7.811 -1.528 1.00 1.04 C ATOM 867 CD1 PHE A 61 -7.108 -8.876 -2.361 1.00 1.90 C ATOM 868 CD2 PHE A 61 -7.929 -6.707 -1.949 1.00 1.95 C ATOM 869 CE1 PHE A 61 -7.656 -8.836 -3.669 1.00 2.10 C ATOM 870 CE2 PHE A 61 -8.478 -6.667 -3.259 1.00 2.22 C ATOM 871 CZ PHE A 61 -8.330 -7.732 -4.091 1.00 1.72 C ATOM 0 H PHE A 61 -8.348 -7.240 2.161 1.00 1.12 H new ATOM 0 HA PHE A 61 -7.911 -9.565 0.428 1.00 1.04 H new ATOM 0 HB2 PHE A 61 -6.559 -6.837 0.255 1.00 0.90 H new ATOM 0 HB3 PHE A 61 -5.662 -8.282 -0.167 1.00 0.90 H new ATOM 0 HD1 PHE A 61 -6.574 -9.753 -2.026 1.00 1.90 H new ATOM 0 HD2 PHE A 61 -8.047 -5.861 -1.288 1.00 1.95 H new ATOM 0 HE1 PHE A 61 -7.538 -9.682 -4.330 1.00 2.10 H new ATOM 0 HE2 PHE A 61 -9.013 -5.791 -3.594 1.00 2.22 H new ATOM 0 HZ PHE A 61 -8.747 -7.702 -5.087 1.00 1.72 H new ATOM 881 N LEU A 62 -5.587 -8.271 2.300 1.00 0.98 N ATOM 882 CA LEU A 62 -4.655 -8.548 3.379 1.00 1.27 C ATOM 883 C LEU A 62 -4.239 -10.019 3.324 1.00 1.30 C ATOM 884 O LEU A 62 -4.924 -10.883 3.869 1.00 1.89 O ATOM 885 CB LEU A 62 -5.252 -8.128 4.724 1.00 2.24 C ATOM 886 CG LEU A 62 -4.635 -6.888 5.374 1.00 2.03 C ATOM 887 CD1 LEU A 62 -5.410 -6.485 6.631 1.00 3.40 C ATOM 888 CD2 LEU A 62 -3.148 -7.102 5.661 1.00 2.53 C ATOM 0 H LEU A 62 -5.392 -7.418 1.776 1.00 0.98 H new ATOM 0 HA LEU A 62 -3.748 -7.955 3.260 1.00 1.27 H new ATOM 0 HB2 LEU A 62 -6.318 -7.949 4.586 1.00 2.24 H new ATOM 0 HB3 LEU A 62 -5.157 -8.963 5.418 1.00 2.24 H new ATOM 0 HG LEU A 62 -4.711 -6.059 4.670 1.00 2.03 H new ATOM 0 HD11 LEU A 62 -4.951 -5.601 7.074 1.00 3.40 H new ATOM 0 HD12 LEU A 62 -6.444 -6.263 6.366 1.00 3.40 H new ATOM 0 HD13 LEU A 62 -5.388 -7.304 7.350 1.00 3.40 H new ATOM 0 HD21 LEU A 62 -2.734 -6.206 6.123 1.00 2.53 H new ATOM 0 HD22 LEU A 62 -3.026 -7.948 6.337 1.00 2.53 H new ATOM 0 HD23 LEU A 62 -2.623 -7.305 4.728 1.00 2.53 H new ATOM 900 N SER A 63 -3.118 -10.260 2.659 1.00 2.00 N ATOM 901 CA SER A 63 -2.603 -11.611 2.525 1.00 2.95 C ATOM 902 C SER A 63 -2.315 -12.201 3.907 1.00 1.96 C ATOM 903 O SER A 63 -3.008 -11.892 4.875 1.00 2.33 O ATOM 904 CB SER A 63 -1.339 -11.636 1.663 1.00 4.64 C ATOM 905 OG SER A 63 -0.988 -12.959 1.269 1.00 5.51 O ATOM 0 H SER A 63 -2.552 -9.541 2.207 1.00 2.00 H new ATOM 0 HA SER A 63 -3.360 -12.218 2.029 1.00 2.95 H new ATOM 0 HB2 SER A 63 -1.493 -11.022 0.775 1.00 4.64 H new ATOM 0 HB3 SER A 63 -0.513 -11.192 2.218 1.00 4.64 H new ATOM 0 HG SER A 63 -0.044 -12.983 1.009 1.00 5.51 H new ATOM 911 N ILE A 64 -1.290 -13.040 3.955 1.00 2.31 N ATOM 912 CA ILE A 64 -0.902 -13.675 5.203 1.00 2.53 C ATOM 913 C ILE A 64 0.574 -13.383 5.481 1.00 2.00 C ATOM 914 O ILE A 64 1.428 -14.247 5.292 1.00 2.61 O ATOM 915 CB ILE A 64 -1.237 -15.167 5.172 1.00 4.14 C ATOM 916 CG1 ILE A 64 -0.675 -15.830 3.912 1.00 5.12 C ATOM 917 CG2 ILE A 64 -2.744 -15.394 5.313 1.00 5.13 C ATOM 918 CD1 ILE A 64 0.093 -17.107 4.260 1.00 6.59 C ATOM 0 H ILE A 64 -0.717 -13.294 3.150 1.00 2.31 H new ATOM 0 HA ILE A 64 -1.472 -13.261 6.034 1.00 2.53 H new ATOM 0 HB ILE A 64 -0.757 -15.642 6.028 1.00 4.14 H new ATOM 0 HG12 ILE A 64 -1.489 -16.066 3.227 1.00 5.12 H new ATOM 0 HG13 ILE A 64 -0.015 -15.134 3.394 1.00 5.12 H new ATOM 0 HG21 ILE A 64 -2.955 -16.463 5.288 1.00 5.13 H new ATOM 0 HG22 ILE A 64 -3.087 -14.979 6.260 1.00 5.13 H new ATOM 0 HG23 ILE A 64 -3.264 -14.902 4.491 1.00 5.13 H new ATOM 0 HD11 ILE A 64 0.482 -17.558 3.347 1.00 6.59 H new ATOM 0 HD12 ILE A 64 0.921 -16.864 4.925 1.00 6.59 H new ATOM 0 HD13 ILE A 64 -0.576 -17.810 4.756 1.00 6.59 H new ATOM 930 N ARG A 65 0.828 -12.161 5.927 1.00 1.43 N ATOM 931 CA ARG A 65 2.186 -11.744 6.234 1.00 1.06 C ATOM 932 C ARG A 65 2.202 -10.867 7.488 1.00 1.24 C ATOM 933 O ARG A 65 1.173 -10.316 7.877 1.00 2.46 O ATOM 934 CB ARG A 65 2.800 -10.966 5.068 1.00 1.00 C ATOM 935 CG ARG A 65 2.954 -11.857 3.834 1.00 1.56 C ATOM 936 CD ARG A 65 4.423 -12.215 3.597 1.00 1.84 C ATOM 937 NE ARG A 65 4.527 -13.588 3.052 1.00 2.40 N ATOM 938 CZ ARG A 65 4.557 -14.695 3.805 1.00 2.78 C ATOM 939 NH1 ARG A 65 4.489 -14.599 5.141 1.00 3.55 N ATOM 940 NH2 ARG A 65 4.653 -15.899 3.225 1.00 3.51 N ATOM 0 H ARG A 65 0.117 -11.447 6.083 1.00 1.43 H new ATOM 0 HA ARG A 65 2.777 -12.643 6.408 1.00 1.06 H new ATOM 0 HB2 ARG A 65 2.170 -10.110 4.826 1.00 1.00 H new ATOM 0 HB3 ARG A 65 3.774 -10.573 5.361 1.00 1.00 H new ATOM 0 HG2 ARG A 65 2.370 -12.768 3.964 1.00 1.56 H new ATOM 0 HG3 ARG A 65 2.555 -11.345 2.959 1.00 1.56 H new ATOM 0 HD2 ARG A 65 4.872 -11.504 2.903 1.00 1.84 H new ATOM 0 HD3 ARG A 65 4.979 -12.143 4.532 1.00 1.84 H new ATOM 0 HE ARG A 65 4.579 -13.697 2.039 1.00 2.40 H new ATOM 0 HH11 ARG A 65 4.414 -13.683 5.583 1.00 3.55 H new ATOM 0 HH12 ARG A 65 4.512 -15.442 5.715 1.00 3.55 H new ATOM 0 HH21 ARG A 65 4.703 -15.973 2.209 1.00 3.51 H new ATOM 0 HH22 ARG A 65 4.676 -16.741 3.800 1.00 3.51 H new ATOM 954 N VAL A 66 3.379 -10.767 8.085 1.00 1.72 N ATOM 955 CA VAL A 66 3.543 -9.966 9.287 1.00 1.90 C ATOM 956 C VAL A 66 4.844 -9.167 9.190 1.00 1.99 C ATOM 957 O VAL A 66 5.922 -9.743 9.060 1.00 2.57 O ATOM 958 CB VAL A 66 3.484 -10.863 10.525 1.00 2.52 C ATOM 959 CG1 VAL A 66 2.053 -11.336 10.792 1.00 2.96 C ATOM 960 CG2 VAL A 66 4.437 -12.052 10.386 1.00 4.12 C ATOM 0 H VAL A 66 4.229 -11.227 7.760 1.00 1.72 H new ATOM 0 HA VAL A 66 2.728 -9.249 9.382 1.00 1.90 H new ATOM 0 HB VAL A 66 3.807 -10.272 11.382 1.00 2.52 H new ATOM 0 HG11 VAL A 66 2.039 -11.972 11.677 1.00 2.96 H new ATOM 0 HG12 VAL A 66 1.409 -10.472 10.956 1.00 2.96 H new ATOM 0 HG13 VAL A 66 1.691 -11.901 9.933 1.00 2.96 H new ATOM 0 HG21 VAL A 66 4.376 -12.674 11.279 1.00 4.12 H new ATOM 0 HG22 VAL A 66 4.158 -12.642 9.513 1.00 4.12 H new ATOM 0 HG23 VAL A 66 5.458 -11.688 10.266 1.00 4.12 H new ATOM 970 N TYR A 67 4.699 -7.851 9.257 1.00 1.68 N ATOM 971 CA TYR A 67 5.849 -6.966 9.178 1.00 2.00 C ATOM 972 C TYR A 67 5.767 -5.866 10.237 1.00 1.94 C ATOM 973 O TYR A 67 6.647 -5.754 11.090 1.00 2.44 O ATOM 974 CB TYR A 67 5.794 -6.327 7.789 1.00 2.21 C ATOM 975 CG TYR A 67 6.455 -7.164 6.691 1.00 2.34 C ATOM 976 CD1 TYR A 67 5.778 -8.229 6.134 1.00 2.46 C ATOM 977 CD2 TYR A 67 7.728 -6.852 6.259 1.00 3.30 C ATOM 978 CE1 TYR A 67 6.399 -9.017 5.101 1.00 2.91 C ATOM 979 CE2 TYR A 67 8.349 -7.640 5.227 1.00 3.55 C ATOM 980 CZ TYR A 67 7.654 -8.683 4.698 1.00 3.07 C ATOM 981 OH TYR A 67 8.242 -9.427 3.723 1.00 3.56 O ATOM 0 H TYR A 67 3.803 -7.377 9.365 1.00 1.68 H new ATOM 0 HA TYR A 67 6.773 -7.520 9.347 1.00 2.00 H new ATOM 0 HB2 TYR A 67 4.752 -6.154 7.521 1.00 2.21 H new ATOM 0 HB3 TYR A 67 6.279 -5.352 7.830 1.00 2.21 H new ATOM 0 HD1 TYR A 67 4.782 -8.472 6.473 1.00 2.46 H new ATOM 0 HD2 TYR A 67 8.258 -6.018 6.695 1.00 3.30 H new ATOM 0 HE1 TYR A 67 5.880 -9.854 4.657 1.00 2.91 H new ATOM 0 HE2 TYR A 67 9.345 -7.408 4.880 1.00 3.55 H new ATOM 0 HH TYR A 67 9.136 -9.073 3.536 1.00 3.56 H new ATOM 991 N LEU A 68 4.704 -5.081 10.149 1.00 1.64 N ATOM 992 CA LEU A 68 4.497 -3.993 11.089 1.00 1.66 C ATOM 993 C LEU A 68 4.860 -4.466 12.499 1.00 2.14 C ATOM 994 O LEU A 68 4.150 -5.280 13.086 1.00 2.55 O ATOM 995 CB LEU A 68 3.072 -3.447 10.972 1.00 1.57 C ATOM 996 CG LEU A 68 2.780 -2.594 9.737 1.00 1.83 C ATOM 997 CD1 LEU A 68 1.287 -2.277 9.629 1.00 2.90 C ATOM 998 CD2 LEU A 68 3.637 -1.326 9.732 1.00 1.67 C ATOM 0 H LEU A 68 3.976 -5.177 9.441 1.00 1.64 H new ATOM 0 HA LEU A 68 5.155 -3.156 10.853 1.00 1.66 H new ATOM 0 HB2 LEU A 68 2.380 -4.289 10.979 1.00 1.57 H new ATOM 0 HB3 LEU A 68 2.859 -2.851 11.859 1.00 1.57 H new ATOM 0 HG LEU A 68 3.051 -3.170 8.852 1.00 1.83 H new ATOM 0 HD11 LEU A 68 1.107 -1.669 8.742 1.00 2.90 H new ATOM 0 HD12 LEU A 68 0.722 -3.206 9.553 1.00 2.90 H new ATOM 0 HD13 LEU A 68 0.966 -1.729 10.515 1.00 2.90 H new ATOM 0 HD21 LEU A 68 3.410 -0.737 8.843 1.00 1.67 H new ATOM 0 HD22 LEU A 68 3.420 -0.737 10.623 1.00 1.67 H new ATOM 0 HD23 LEU A 68 4.692 -1.600 9.726 1.00 1.67 H new