USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot -1:sc= 0.194! USER MOD Set 1.2: A 10 CYS SG : rot 117:sc= 0.142 USER MOD Set 1.3: A 55 CYS SG : rot -20:sc= -1.43 USER MOD Set 1.4: A 58 CYS SG : rot 6:sc= -4.55! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 28:sc= 0.259 USER MOD Single : A 34 ASN : amide:sc= -0.0452 X(o=-0.045,f=-0.35) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 164:sc= -0.0317 (180deg=-0.316) USER MOD Single : A 50 HIS :FLIP no HE2:sc= -0.276 F(o=-0.87,f=-0.28) USER MOD Single : A 53 THR OG1 : rot -111:sc= 0.134 USER MOD Single : A 59 GLN : amide:sc= -0.842 K(o=-0.84,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -4.559 3.069 -6.409 1.00 0.00 N ATOM 59 CA LEU A 3 -3.558 2.171 -5.876 1.00 0.00 C ATOM 60 C LEU A 3 -2.960 2.767 -4.616 1.00 0.00 C ATOM 61 O LEU A 3 -3.013 3.980 -4.398 1.00 0.00 O ATOM 62 CB LEU A 3 -2.428 1.883 -6.880 1.00 0.00 C ATOM 63 CG LEU A 3 -2.807 1.713 -8.351 1.00 0.00 C ATOM 64 CD1 LEU A 3 -3.058 3.062 -8.979 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.707 0.978 -9.103 1.00 0.00 C ATOM 0 HA LEU A 3 -4.057 1.227 -5.659 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.705 2.696 -6.812 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.918 0.975 -6.559 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.720 1.120 -8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.327 2.931 -10.027 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.873 3.562 -8.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.155 3.669 -8.910 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.994 0.866 -10.149 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.780 1.548 -9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.559 -0.007 -8.660 1.00 0.00 H new ATOM 77 N HIS A 4 -2.396 1.910 -3.795 1.00 0.00 N ATOM 78 CA HIS A 4 -1.819 2.323 -2.530 1.00 0.00 C ATOM 79 C HIS A 4 -0.421 1.782 -2.414 1.00 0.00 C ATOM 80 O HIS A 4 -0.181 0.588 -2.563 1.00 0.00 O ATOM 81 CB HIS A 4 -2.634 1.843 -1.333 1.00 0.00 C ATOM 82 CG HIS A 4 -3.568 2.863 -0.748 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.935 2.726 -0.774 1.00 0.00 N ATOM 84 CD2 HIS A 4 -3.323 4.017 -0.076 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.495 3.743 -0.148 1.00 0.00 C ATOM 86 NE2 HIS A 4 -4.539 4.540 0.287 1.00 0.00 N ATOM 0 H HIS A 4 -2.323 0.910 -3.982 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.816 3.413 -2.518 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.215 0.972 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.947 1.513 -0.554 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.353 4.443 0.134 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.556 3.897 -0.015 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.680 5.405 0.809 1.00 0.00 H new ATOM 95 N TYR A 5 0.483 2.670 -2.135 1.00 0.00 N ATOM 96 CA TYR A 5 1.888 2.331 -2.044 1.00 0.00 C ATOM 97 C TYR A 5 2.260 1.905 -0.631 1.00 0.00 C ATOM 98 O TYR A 5 2.155 2.690 0.309 1.00 0.00 O ATOM 99 CB TYR A 5 2.745 3.521 -2.470 1.00 0.00 C ATOM 100 CG TYR A 5 2.921 3.665 -3.966 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.155 4.013 -4.487 1.00 0.00 C ATOM 102 CD2 TYR A 5 1.876 3.439 -4.850 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.347 4.138 -5.847 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.057 3.564 -6.216 1.00 0.00 C ATOM 105 CZ TYR A 5 3.298 3.912 -6.710 1.00 0.00 C ATOM 106 OH TYR A 5 3.491 4.029 -8.069 1.00 0.00 O ATOM 0 H TYR A 5 0.277 3.654 -1.962 1.00 0.00 H new ATOM 0 HA TYR A 5 2.076 1.493 -2.715 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.295 4.434 -2.080 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.728 3.428 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.983 4.190 -3.816 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.906 3.161 -4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.317 4.412 -6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.232 3.390 -6.892 1.00 0.00 H new ATOM 0 HH TYR A 5 2.652 3.836 -8.536 1.00 0.00 H new ATOM 116 N TYR A 6 2.668 0.658 -0.487 1.00 0.00 N ATOM 117 CA TYR A 6 3.231 0.160 0.760 1.00 0.00 C ATOM 118 C TYR A 6 4.594 -0.426 0.455 1.00 0.00 C ATOM 119 O TYR A 6 4.757 -1.130 -0.543 1.00 0.00 O ATOM 120 CB TYR A 6 2.332 -0.904 1.393 1.00 0.00 C ATOM 121 CG TYR A 6 0.969 -0.389 1.798 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.778 0.240 3.024 1.00 0.00 C ATOM 123 CD2 TYR A 6 -0.124 -0.532 0.956 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.468 0.712 3.393 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.370 -0.063 1.319 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.536 0.557 2.538 1.00 0.00 C ATOM 127 OH TYR A 6 -2.777 1.025 2.900 1.00 0.00 O ATOM 0 H TYR A 6 2.620 -0.040 -1.229 1.00 0.00 H new ATOM 0 HA TYR A 6 3.313 0.980 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.205 -1.725 0.688 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.831 -1.313 2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.614 0.361 3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.002 -1.019 0.000 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.603 1.200 4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.210 -0.181 0.651 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.419 0.837 2.184 1.00 0.00 H new ATOM 137 N CYS A 7 5.589 -0.125 1.268 1.00 0.00 N ATOM 138 CA CYS A 7 6.927 -0.533 0.914 1.00 0.00 C ATOM 139 C CYS A 7 7.214 -1.958 1.286 1.00 0.00 C ATOM 140 O CYS A 7 6.965 -2.390 2.414 1.00 0.00 O ATOM 141 CB CYS A 7 8.010 0.350 1.507 1.00 0.00 C ATOM 142 SG CYS A 7 9.480 0.274 0.450 1.00 0.00 S ATOM 0 H CYS A 7 5.499 0.383 2.148 1.00 0.00 H new ATOM 0 HA CYS A 7 6.955 -0.428 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.656 1.378 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.255 0.019 2.516 1.00 0.00 H new ATOM 0 HG CYS A 7 9.256 -0.529 -0.547 1.00 0.00 H new ATOM 147 N ARG A 8 7.775 -2.670 0.320 1.00 0.00 N ATOM 148 CA ARG A 8 8.237 -4.012 0.540 1.00 0.00 C ATOM 149 C ARG A 8 9.342 -3.989 1.589 1.00 0.00 C ATOM 150 O ARG A 8 10.299 -3.212 1.488 1.00 0.00 O ATOM 151 CB ARG A 8 8.756 -4.643 -0.765 1.00 0.00 C ATOM 152 CG ARG A 8 10.071 -4.048 -1.255 1.00 0.00 C ATOM 153 CD ARG A 8 10.718 -4.893 -2.339 1.00 0.00 C ATOM 154 NE ARG A 8 12.151 -4.613 -2.451 1.00 0.00 N ATOM 155 CZ ARG A 8 12.968 -5.231 -3.309 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.492 -6.130 -4.162 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.265 -4.949 -3.309 1.00 0.00 N ATOM 0 H ARG A 8 7.918 -2.327 -0.630 1.00 0.00 H new ATOM 0 HA ARG A 8 7.403 -4.620 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.887 -5.714 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.001 -4.521 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.892 -3.044 -1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.758 -3.950 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.569 -5.950 -2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.232 -4.696 -3.294 1.00 0.00 H new ATOM 0 HE ARG A 8 12.550 -3.903 -1.837 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.497 -6.353 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.122 -6.598 -4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.637 -4.261 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.889 -5.420 -3.964 1.00 0.00 H new ATOM 171 N HIS A 9 9.129 -4.746 2.643 1.00 0.00 N ATOM 172 CA HIS A 9 10.169 -5.052 3.634 1.00 0.00 C ATOM 173 C HIS A 9 10.308 -3.929 4.659 1.00 0.00 C ATOM 174 O HIS A 9 10.468 -4.190 5.847 1.00 0.00 O ATOM 175 CB HIS A 9 11.515 -5.340 2.947 1.00 0.00 C ATOM 176 CG HIS A 9 12.569 -5.886 3.861 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.738 -5.218 4.146 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.638 -7.059 4.532 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.480 -5.954 4.948 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.836 -7.075 5.197 1.00 0.00 N ATOM 0 H HIS A 9 8.227 -5.175 2.849 1.00 0.00 H new ATOM 0 HA HIS A 9 9.863 -5.951 4.169 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.351 -6.049 2.136 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.884 -4.419 2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.889 -7.837 4.542 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.451 -5.684 5.335 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.174 -7.833 5.789 1.00 0.00 H new ATOM 189 N CYS A 10 10.251 -2.682 4.206 1.00 0.00 N ATOM 190 CA CYS A 10 10.280 -1.551 5.126 1.00 0.00 C ATOM 191 C CYS A 10 8.950 -1.444 5.866 1.00 0.00 C ATOM 192 O CYS A 10 8.894 -1.027 7.024 1.00 0.00 O ATOM 193 CB CYS A 10 10.543 -0.240 4.390 1.00 0.00 C ATOM 194 SG CYS A 10 11.936 -0.267 3.253 1.00 0.00 S ATOM 0 H CYS A 10 10.185 -2.430 3.220 1.00 0.00 H new ATOM 0 HA CYS A 10 11.091 -1.724 5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.646 0.032 3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.712 0.545 5.127 1.00 0.00 H new ATOM 0 HG CYS A 10 11.512 -0.058 2.042 1.00 0.00 H new ATOM 199 N GLY A 11 7.876 -1.815 5.167 1.00 0.00 N ATOM 200 CA GLY A 11 6.550 -1.786 5.747 1.00 0.00 C ATOM 201 C GLY A 11 6.001 -0.384 5.846 1.00 0.00 C ATOM 202 O GLY A 11 4.989 -0.152 6.506 1.00 0.00 O ATOM 0 H GLY A 11 7.908 -2.137 4.200 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.878 -2.396 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.580 -2.233 6.740 1.00 0.00 H new ATOM 206 N VAL A 12 6.664 0.553 5.185 1.00 0.00 N ATOM 207 CA VAL A 12 6.249 1.940 5.231 1.00 0.00 C ATOM 208 C VAL A 12 5.140 2.220 4.235 1.00 0.00 C ATOM 209 O VAL A 12 5.233 1.860 3.061 1.00 0.00 O ATOM 210 CB VAL A 12 7.423 2.941 5.047 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.406 2.501 3.981 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.905 4.313 4.689 1.00 0.00 C ATOM 0 H VAL A 12 7.489 0.375 4.613 1.00 0.00 H new ATOM 0 HA VAL A 12 5.861 2.100 6.237 1.00 0.00 H new ATOM 0 HB VAL A 12 7.946 2.971 6.003 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.205 3.238 3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.831 1.535 4.254 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.890 2.413 3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.744 4.998 4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.341 4.257 3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.255 4.676 5.485 1.00 0.00 H new ATOM 222 N LYS A 13 4.088 2.858 4.722 1.00 0.00 N ATOM 223 CA LYS A 13 2.962 3.216 3.875 1.00 0.00 C ATOM 224 C LYS A 13 3.295 4.477 3.097 1.00 0.00 C ATOM 225 O LYS A 13 3.166 5.596 3.586 1.00 0.00 O ATOM 226 CB LYS A 13 1.635 3.337 4.668 1.00 0.00 C ATOM 227 CG LYS A 13 1.734 3.926 6.077 1.00 0.00 C ATOM 228 CD LYS A 13 1.793 5.449 6.088 1.00 0.00 C ATOM 229 CE LYS A 13 0.486 6.070 5.613 1.00 0.00 C ATOM 230 NZ LYS A 13 0.521 7.556 5.679 1.00 0.00 N ATOM 0 H LYS A 13 3.990 3.138 5.698 1.00 0.00 H new ATOM 0 HA LYS A 13 2.793 2.407 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.946 3.952 4.089 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.191 2.345 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.875 3.598 6.662 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.624 3.531 6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.015 5.797 7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.609 5.786 5.448 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.287 5.757 4.588 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.336 5.699 6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.387 7.940 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.686 7.856 6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.289 7.912 5.075 1.00 0.00 H new ATOM 244 N VAL A 14 3.761 4.275 1.879 1.00 0.00 N ATOM 245 CA VAL A 14 4.228 5.370 1.053 1.00 0.00 C ATOM 246 C VAL A 14 3.043 6.179 0.545 1.00 0.00 C ATOM 247 O VAL A 14 3.114 7.402 0.427 1.00 0.00 O ATOM 248 CB VAL A 14 5.080 4.895 -0.157 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.364 5.702 -0.253 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.411 3.408 -0.085 1.00 0.00 C ATOM 0 H VAL A 14 3.826 3.357 1.439 1.00 0.00 H new ATOM 0 HA VAL A 14 4.870 5.986 1.683 1.00 0.00 H new ATOM 0 HB VAL A 14 4.478 5.057 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.948 5.356 -1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.122 6.757 -0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.944 5.573 0.661 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.007 3.126 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.975 3.205 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.487 2.830 -0.076 1.00 0.00 H new ATOM 260 N GLY A 15 1.946 5.484 0.261 1.00 0.00 N ATOM 261 CA GLY A 15 0.753 6.131 -0.231 1.00 0.00 C ATOM 262 C GLY A 15 0.902 6.487 -1.684 1.00 0.00 C ATOM 263 O GLY A 15 0.231 5.921 -2.548 1.00 0.00 O ATOM 0 H GLY A 15 1.867 4.473 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.105 5.472 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.555 7.031 0.351 1.00 0.00 H new ATOM 515 N THR A 33 -20.382 11.613 -6.447 1.00 0.00 N ATOM 516 CA THR A 33 -21.719 12.060 -6.802 1.00 0.00 C ATOM 517 C THR A 33 -22.280 11.178 -7.919 1.00 0.00 C ATOM 518 O THR A 33 -21.508 10.527 -8.627 1.00 0.00 O ATOM 519 CB THR A 33 -21.716 13.543 -7.254 1.00 0.00 C ATOM 520 OG1 THR A 33 -20.929 14.334 -6.355 1.00 0.00 O ATOM 521 CG2 THR A 33 -23.127 14.110 -7.298 1.00 0.00 C ATOM 0 HA THR A 33 -22.350 11.977 -5.917 1.00 0.00 H new ATOM 0 HB THR A 33 -21.288 13.579 -8.256 1.00 0.00 H new ATOM 0 HG1 THR A 33 -20.236 13.774 -5.947 1.00 0.00 H new ATOM 0 HG21 THR A 33 -23.091 15.151 -7.618 1.00 0.00 H new ATOM 0 HG22 THR A 33 -23.729 13.534 -8.002 1.00 0.00 H new ATOM 0 HG23 THR A 33 -23.574 14.051 -6.306 1.00 0.00 H new ATOM 529 N ASN A 34 -23.604 11.130 -8.059 1.00 0.00 N ATOM 530 CA ASN A 34 -24.247 10.327 -9.105 1.00 0.00 C ATOM 531 C ASN A 34 -23.642 10.620 -10.477 1.00 0.00 C ATOM 532 O ASN A 34 -23.271 9.703 -11.212 1.00 0.00 O ATOM 533 CB ASN A 34 -25.751 10.604 -9.150 1.00 0.00 C ATOM 534 CG ASN A 34 -26.423 10.412 -7.808 1.00 0.00 C ATOM 535 OD1 ASN A 34 -26.531 11.351 -7.020 1.00 0.00 O ATOM 536 ND2 ASN A 34 -26.874 9.201 -7.533 1.00 0.00 N ATOM 0 H ASN A 34 -24.256 11.638 -7.461 1.00 0.00 H new ATOM 0 HA ASN A 34 -24.077 9.278 -8.861 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -25.918 11.626 -9.492 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -26.216 9.943 -9.882 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -27.331 9.018 -6.640 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -26.765 8.449 -8.214 1.00 0.00 H new ATOM 543 N GLU A 35 -23.532 11.907 -10.801 1.00 0.00 N ATOM 544 CA GLU A 35 -22.963 12.351 -12.072 1.00 0.00 C ATOM 545 C GLU A 35 -21.575 11.758 -12.317 1.00 0.00 C ATOM 546 O GLU A 35 -21.249 11.372 -13.439 1.00 0.00 O ATOM 547 CB GLU A 35 -22.909 13.876 -12.106 1.00 0.00 C ATOM 548 CG GLU A 35 -22.191 14.465 -10.914 1.00 0.00 C ATOM 549 CD GLU A 35 -22.306 15.972 -10.842 1.00 0.00 C ATOM 550 OE1 GLU A 35 -21.318 16.664 -11.152 1.00 0.00 O ATOM 551 OE2 GLU A 35 -23.395 16.469 -10.478 1.00 0.00 O ATOM 0 H GLU A 35 -23.833 12.668 -10.193 1.00 0.00 H new ATOM 0 HA GLU A 35 -23.609 11.992 -12.873 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.409 14.197 -13.020 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.925 14.270 -12.143 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.597 14.031 -10.001 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.138 14.188 -10.957 1.00 0.00 H new ATOM 558 N GLU A 36 -20.772 11.667 -11.261 1.00 0.00 N ATOM 559 CA GLU A 36 -19.437 11.085 -11.356 1.00 0.00 C ATOM 560 C GLU A 36 -19.530 9.595 -11.656 1.00 0.00 C ATOM 561 O GLU A 36 -18.845 9.079 -12.544 1.00 0.00 O ATOM 562 CB GLU A 36 -18.676 11.299 -10.046 1.00 0.00 C ATOM 563 CG GLU A 36 -18.470 12.760 -9.687 1.00 0.00 C ATOM 564 CD GLU A 36 -17.588 13.482 -10.680 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.126 14.122 -11.601 1.00 0.00 O ATOM 566 OE2 GLU A 36 -16.348 13.420 -10.537 1.00 0.00 O ATOM 0 H GLU A 36 -21.024 11.990 -10.327 1.00 0.00 H new ATOM 0 HA GLU A 36 -18.901 11.578 -12.167 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -19.219 10.809 -9.238 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.704 10.812 -10.118 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.438 13.258 -9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.025 12.827 -8.694 1.00 0.00 H new ATOM 573 N ARG A 37 -20.405 8.921 -10.918 1.00 0.00 N ATOM 574 CA ARG A 37 -20.605 7.485 -11.058 1.00 0.00 C ATOM 575 C ARG A 37 -21.079 7.135 -12.463 1.00 0.00 C ATOM 576 O ARG A 37 -20.609 6.176 -13.073 1.00 0.00 O ATOM 577 CB ARG A 37 -21.638 6.993 -10.043 1.00 0.00 C ATOM 578 CG ARG A 37 -21.262 7.257 -8.593 1.00 0.00 C ATOM 579 CD ARG A 37 -22.342 6.768 -7.640 1.00 0.00 C ATOM 580 NE ARG A 37 -22.695 5.365 -7.867 1.00 0.00 N ATOM 581 CZ ARG A 37 -23.672 4.732 -7.221 1.00 0.00 C ATOM 582 NH1 ARG A 37 -24.346 5.348 -6.256 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.963 3.476 -7.529 1.00 0.00 N ATOM 0 H ARG A 37 -20.994 9.355 -10.207 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.648 6.996 -10.875 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -22.594 7.474 -10.252 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -21.783 5.921 -10.180 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -20.320 6.759 -8.364 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -21.102 8.325 -8.446 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -21.999 6.892 -6.613 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -23.232 7.387 -7.756 1.00 0.00 H new ATOM 0 HE ARG A 37 -22.161 4.842 -8.561 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -24.116 6.310 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -25.094 4.859 -5.764 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -23.439 2.996 -8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -24.711 2.990 -7.035 1.00 0.00 H new ATOM 597 N ASN A 38 -22.008 7.930 -12.969 1.00 0.00 N ATOM 598 CA ASN A 38 -22.583 7.703 -14.287 1.00 0.00 C ATOM 599 C ASN A 38 -21.593 8.055 -15.390 1.00 0.00 C ATOM 600 O ASN A 38 -21.648 7.494 -16.484 1.00 0.00 O ATOM 601 CB ASN A 38 -23.871 8.521 -14.446 1.00 0.00 C ATOM 602 CG ASN A 38 -24.476 8.414 -15.835 1.00 0.00 C ATOM 603 OD1 ASN A 38 -25.193 7.462 -16.140 1.00 0.00 O ATOM 604 ND2 ASN A 38 -24.219 9.402 -16.679 1.00 0.00 N ATOM 0 H ASN A 38 -22.383 8.745 -12.483 1.00 0.00 H new ATOM 0 HA ASN A 38 -22.819 6.643 -14.376 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -24.602 8.184 -13.711 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -23.659 9.568 -14.228 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -24.620 9.389 -17.617 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -23.620 10.176 -16.391 1.00 0.00 H new ATOM 611 N ASP A 39 -20.677 8.968 -15.098 1.00 0.00 N ATOM 612 CA ASP A 39 -19.747 9.453 -16.110 1.00 0.00 C ATOM 613 C ASP A 39 -18.708 8.399 -16.469 1.00 0.00 C ATOM 614 O ASP A 39 -18.587 8.015 -17.633 1.00 0.00 O ATOM 615 CB ASP A 39 -19.047 10.731 -15.653 1.00 0.00 C ATOM 616 CG ASP A 39 -18.207 11.338 -16.758 1.00 0.00 C ATOM 617 OD1 ASP A 39 -16.965 11.327 -16.650 1.00 0.00 O ATOM 618 OD2 ASP A 39 -18.789 11.812 -17.755 1.00 0.00 O ATOM 0 H ASP A 39 -20.558 9.386 -14.175 1.00 0.00 H new ATOM 0 HA ASP A 39 -20.337 9.674 -17.000 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -19.792 11.455 -15.323 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -18.413 10.511 -14.794 1.00 0.00 H new ATOM 623 N MET A 40 -17.963 7.924 -15.478 1.00 0.00 N ATOM 624 CA MET A 40 -16.910 6.945 -15.737 1.00 0.00 C ATOM 625 C MET A 40 -17.144 5.647 -14.974 1.00 0.00 C ATOM 626 O MET A 40 -17.072 4.563 -15.551 1.00 0.00 O ATOM 627 CB MET A 40 -15.548 7.531 -15.356 1.00 0.00 C ATOM 628 CG MET A 40 -14.410 6.521 -15.383 1.00 0.00 C ATOM 629 SD MET A 40 -14.135 5.803 -17.016 1.00 0.00 S ATOM 630 CE MET A 40 -13.545 7.233 -17.916 1.00 0.00 C ATOM 0 H MET A 40 -18.064 8.195 -14.500 1.00 0.00 H new ATOM 0 HA MET A 40 -16.928 6.714 -16.802 1.00 0.00 H new ATOM 0 HB2 MET A 40 -15.312 8.348 -16.038 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.615 7.960 -14.356 1.00 0.00 H new ATOM 0 HG2 MET A 40 -13.494 7.007 -15.048 1.00 0.00 H new ATOM 0 HG3 MET A 40 -14.625 5.722 -14.673 1.00 0.00 H new ATOM 0 HE1 MET A 40 -13.068 6.909 -18.841 1.00 0.00 H new ATOM 0 HE2 MET A 40 -14.385 7.887 -18.150 1.00 0.00 H new ATOM 0 HE3 MET A 40 -12.823 7.775 -17.305 1.00 0.00 H new ATOM 761 N VAL A 49 -5.696 -0.998 -5.073 1.00 0.00 N ATOM 762 CA VAL A 49 -4.522 -1.720 -5.547 1.00 0.00 C ATOM 763 C VAL A 49 -3.420 -1.720 -4.498 1.00 0.00 C ATOM 764 O VAL A 49 -2.780 -0.700 -4.256 1.00 0.00 O ATOM 765 CB VAL A 49 -3.976 -1.153 -6.869 1.00 0.00 C ATOM 766 CG1 VAL A 49 -2.979 -2.115 -7.496 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.113 -0.846 -7.829 1.00 0.00 C ATOM 0 HA VAL A 49 -4.846 -2.744 -5.731 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.454 -0.221 -6.653 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.605 -1.694 -8.430 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.146 -2.274 -6.811 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.470 -3.067 -7.698 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.707 -0.446 -8.758 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.668 -1.760 -8.040 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.781 -0.111 -7.379 1.00 0.00 H new ATOM 777 N HIS A 50 -3.217 -2.868 -3.868 1.00 0.00 N ATOM 778 CA HIS A 50 -2.150 -3.028 -2.892 1.00 0.00 C ATOM 779 C HIS A 50 -0.812 -3.105 -3.614 1.00 0.00 C ATOM 780 O HIS A 50 -0.472 -4.124 -4.214 1.00 0.00 O ATOM 781 CB HIS A 50 -2.388 -4.284 -2.051 1.00 0.00 C ATOM 782 CG HIS A 50 -1.394 -4.483 -0.947 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.036 -3.680 0.081 1.00 0.00 N flip ATOM 784 CD2 HIS A 50 -0.657 -5.636 -0.804 1.00 0.00 C flip ATOM 785 CE1 HIS A 50 -0.098 -4.359 0.818 1.00 0.00 C flip ATOM 786 NE2 HIS A 50 0.111 -5.536 0.264 1.00 0.00 N flip ATOM 0 H HIS A 50 -3.780 -3.705 -4.017 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.139 -2.169 -2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.388 -4.234 -1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.366 -5.155 -2.706 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.396 -2.745 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.700 -6.490 -1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.390 -3.989 1.708 1.00 0.00 H new ATOM 795 N VAL A 51 -0.074 -2.012 -3.558 1.00 0.00 N ATOM 796 CA VAL A 51 1.145 -1.854 -4.332 1.00 0.00 C ATOM 797 C VAL A 51 2.383 -1.934 -3.445 1.00 0.00 C ATOM 798 O VAL A 51 2.517 -1.177 -2.484 1.00 0.00 O ATOM 799 CB VAL A 51 1.117 -0.498 -5.069 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.440 -0.182 -5.725 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.001 -0.475 -6.098 1.00 0.00 C ATOM 0 H VAL A 51 -0.302 -1.207 -2.974 1.00 0.00 H new ATOM 0 HA VAL A 51 1.197 -2.668 -5.055 1.00 0.00 H new ATOM 0 HB VAL A 51 0.930 0.273 -4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.374 0.781 -6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.222 -0.140 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.681 -0.958 -6.451 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.004 0.488 -6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.161 -1.270 -6.826 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.957 -0.627 -5.600 1.00 0.00 H new ATOM 811 N LEU A 52 3.276 -2.862 -3.766 1.00 0.00 N ATOM 812 CA LEU A 52 4.534 -3.003 -3.039 1.00 0.00 C ATOM 813 C LEU A 52 5.675 -2.409 -3.858 1.00 0.00 C ATOM 814 O LEU A 52 6.057 -2.954 -4.896 1.00 0.00 O ATOM 815 CB LEU A 52 4.844 -4.475 -2.721 1.00 0.00 C ATOM 816 CG LEU A 52 3.920 -5.178 -1.714 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.793 -4.369 -0.432 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.551 -5.455 -2.314 1.00 0.00 C ATOM 0 H LEU A 52 3.153 -3.530 -4.527 1.00 0.00 H new ATOM 0 HA LEU A 52 4.434 -2.466 -2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.818 -5.037 -3.655 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.865 -4.533 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 52 4.375 -6.137 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.134 -4.889 0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.777 -4.249 0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.377 -3.388 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.924 -5.953 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.086 -4.514 -2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.660 -6.097 -3.188 1.00 0.00 H new ATOM 830 N THR A 53 6.207 -1.293 -3.396 1.00 0.00 N ATOM 831 CA THR A 53 7.285 -0.607 -4.094 1.00 0.00 C ATOM 832 C THR A 53 8.470 -0.401 -3.150 1.00 0.00 C ATOM 833 O THR A 53 8.495 -0.960 -2.052 1.00 0.00 O ATOM 834 CB THR A 53 6.800 0.758 -4.635 1.00 0.00 C ATOM 835 OG1 THR A 53 7.795 1.361 -5.478 1.00 0.00 O ATOM 836 CG2 THR A 53 6.463 1.700 -3.489 1.00 0.00 C ATOM 0 H THR A 53 5.909 -0.837 -2.534 1.00 0.00 H new ATOM 0 HA THR A 53 7.600 -1.223 -4.936 1.00 0.00 H new ATOM 0 HB THR A 53 5.902 0.579 -5.226 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.164 2.153 -5.034 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.124 2.655 -3.891 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.673 1.262 -2.878 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.350 1.859 -2.876 1.00 0.00 H new ATOM 844 N ILE A 54 9.449 0.379 -3.591 1.00 0.00 N ATOM 845 CA ILE A 54 10.606 0.709 -2.780 1.00 0.00 C ATOM 846 C ILE A 54 10.620 2.211 -2.453 1.00 0.00 C ATOM 847 O ILE A 54 10.690 3.062 -3.344 1.00 0.00 O ATOM 848 CB ILE A 54 11.923 0.243 -3.478 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.450 -1.017 -2.793 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.997 1.318 -3.488 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.696 -1.591 -3.434 1.00 0.00 C ATOM 0 H ILE A 54 9.460 0.799 -4.521 1.00 0.00 H new ATOM 0 HA ILE A 54 10.540 0.171 -1.834 1.00 0.00 H new ATOM 0 HB ILE A 54 11.679 0.031 -4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.663 -0.788 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.668 -1.776 -2.800 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.889 0.937 -3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.630 2.194 -4.022 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.244 1.595 -2.463 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.007 -2.483 -2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.484 -1.853 -4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.495 -0.850 -3.403 1.00 0.00 H new ATOM 863 N CYS A 55 10.468 2.520 -1.165 1.00 0.00 N ATOM 864 CA CYS A 55 10.510 3.899 -0.677 1.00 0.00 C ATOM 865 C CYS A 55 11.925 4.471 -0.750 1.00 0.00 C ATOM 866 O CYS A 55 12.855 3.788 -1.179 1.00 0.00 O ATOM 867 CB CYS A 55 9.996 3.992 0.769 1.00 0.00 C ATOM 868 SG CYS A 55 11.072 3.216 2.007 1.00 0.00 S ATOM 0 H CYS A 55 10.313 1.826 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 55 9.858 4.486 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.867 5.043 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.011 3.527 0.821 1.00 0.00 H new ATOM 0 HG CYS A 55 11.858 2.360 1.424 1.00 0.00 H new ATOM 873 N GLU A 56 12.093 5.702 -0.293 1.00 0.00 N ATOM 874 CA GLU A 56 13.380 6.377 -0.375 1.00 0.00 C ATOM 875 C GLU A 56 14.403 5.745 0.570 1.00 0.00 C ATOM 876 O GLU A 56 15.594 5.702 0.262 1.00 0.00 O ATOM 877 CB GLU A 56 13.194 7.858 -0.061 1.00 0.00 C ATOM 878 CG GLU A 56 12.144 8.516 -0.939 1.00 0.00 C ATOM 879 CD GLU A 56 11.886 9.961 -0.573 1.00 0.00 C ATOM 880 OE1 GLU A 56 12.482 10.851 -1.209 1.00 0.00 O ATOM 881 OE2 GLU A 56 11.080 10.212 0.347 1.00 0.00 O ATOM 0 H GLU A 56 11.353 6.255 0.139 1.00 0.00 H new ATOM 0 HA GLU A 56 13.768 6.269 -1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.909 7.970 0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 56 14.145 8.375 -0.190 1.00 0.00 H new ATOM 0 HG2 GLU A 56 12.464 8.462 -1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.212 7.956 -0.863 1.00 0.00 H new ATOM 888 N ASP A 57 13.929 5.239 1.707 1.00 0.00 N ATOM 889 CA ASP A 57 14.809 4.635 2.714 1.00 0.00 C ATOM 890 C ASP A 57 15.638 3.497 2.121 1.00 0.00 C ATOM 891 O ASP A 57 16.865 3.465 2.264 1.00 0.00 O ATOM 892 CB ASP A 57 13.981 4.108 3.892 1.00 0.00 C ATOM 893 CG ASP A 57 14.833 3.460 4.967 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.160 2.262 4.838 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.156 4.140 5.963 1.00 0.00 O ATOM 0 H ASP A 57 12.940 5.234 1.957 1.00 0.00 H new ATOM 0 HA ASP A 57 15.492 5.409 3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.416 4.931 4.330 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.255 3.383 3.524 1.00 0.00 H new ATOM 900 N CYS A 58 14.961 2.576 1.446 1.00 0.00 N ATOM 901 CA CYS A 58 15.617 1.423 0.849 1.00 0.00 C ATOM 902 C CYS A 58 16.366 1.822 -0.423 1.00 0.00 C ATOM 903 O CYS A 58 17.551 1.543 -0.551 1.00 0.00 O ATOM 904 CB CYS A 58 14.595 0.315 0.559 1.00 0.00 C ATOM 905 SG CYS A 58 13.059 0.926 -0.152 1.00 0.00 S ATOM 0 H CYS A 58 13.952 2.607 1.299 1.00 0.00 H new ATOM 0 HA CYS A 58 16.347 1.037 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 58 15.040 -0.409 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.372 -0.215 1.485 1.00 0.00 H new ATOM 0 HG CYS A 58 13.170 2.198 -0.398 1.00 0.00 H new ATOM 910 N GLN A 59 15.668 2.511 -1.338 1.00 0.00 N ATOM 911 CA GLN A 59 16.221 2.910 -2.643 1.00 0.00 C ATOM 912 C GLN A 59 17.553 3.639 -2.505 1.00 0.00 C ATOM 913 O GLN A 59 18.450 3.475 -3.335 1.00 0.00 O ATOM 914 CB GLN A 59 15.207 3.803 -3.379 1.00 0.00 C ATOM 915 CG GLN A 59 15.651 4.301 -4.750 1.00 0.00 C ATOM 916 CD GLN A 59 16.458 5.584 -4.688 1.00 0.00 C ATOM 917 OE1 GLN A 59 16.256 6.418 -3.804 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.376 5.751 -5.625 1.00 0.00 N ATOM 0 H GLN A 59 14.703 2.808 -1.195 1.00 0.00 H new ATOM 0 HA GLN A 59 16.407 2.002 -3.217 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.277 3.247 -3.496 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.986 4.666 -2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.247 3.528 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.771 4.463 -5.373 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.512 5.036 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.949 6.595 -5.633 1.00 0.00 H new ATOM 927 N GLU A 60 17.683 4.429 -1.458 1.00 0.00 N ATOM 928 CA GLU A 60 18.872 5.226 -1.264 1.00 0.00 C ATOM 929 C GLU A 60 20.064 4.344 -0.980 1.00 0.00 C ATOM 930 O GLU A 60 21.063 4.376 -1.698 1.00 0.00 O ATOM 931 CB GLU A 60 18.651 6.166 -0.099 1.00 0.00 C ATOM 932 CG GLU A 60 19.542 7.379 -0.105 1.00 0.00 C ATOM 933 CD GLU A 60 19.460 8.174 -1.393 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.378 8.047 -2.230 1.00 0.00 O ATOM 935 OE2 GLU A 60 18.485 8.934 -1.572 1.00 0.00 O ATOM 0 H GLU A 60 16.977 4.534 -0.729 1.00 0.00 H new ATOM 0 HA GLU A 60 19.070 5.794 -2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.611 6.493 -0.103 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.809 5.618 0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.272 8.025 0.731 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.573 7.065 0.056 1.00 0.00 H new ATOM 942 N ALA A 61 19.930 3.527 0.053 1.00 0.00 N ATOM 943 CA ALA A 61 20.979 2.609 0.434 1.00 0.00 C ATOM 944 C ALA A 61 21.190 1.643 -0.698 1.00 0.00 C ATOM 945 O ALA A 61 22.301 1.200 -0.966 1.00 0.00 O ATOM 946 CB ALA A 61 20.605 1.872 1.709 1.00 0.00 C ATOM 0 H ALA A 61 19.098 3.485 0.642 1.00 0.00 H new ATOM 0 HA ALA A 61 21.901 3.155 0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 61 21.407 1.185 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 61 20.455 2.591 2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.685 1.310 1.548 1.00 0.00 H new ATOM 952 N LEU A 62 20.091 1.377 -1.382 1.00 0.00 N ATOM 953 CA LEU A 62 20.053 0.437 -2.472 1.00 0.00 C ATOM 954 C LEU A 62 21.024 0.826 -3.576 1.00 0.00 C ATOM 955 O LEU A 62 21.917 0.060 -3.942 1.00 0.00 O ATOM 956 CB LEU A 62 18.642 0.406 -3.041 1.00 0.00 C ATOM 957 CG LEU A 62 18.087 -0.985 -3.240 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.251 -1.412 -2.044 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.288 -1.084 -4.526 1.00 0.00 C ATOM 0 H LEU A 62 19.192 1.817 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 62 20.343 -0.543 -2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.980 0.957 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.636 0.928 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 62 18.931 -1.669 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.863 -2.417 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.870 -1.407 -1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.420 -0.719 -1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.903 -2.098 -4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.455 -0.381 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.931 -0.844 -5.373 1.00 0.00 H new ATOM 971 N ASP A 63 20.827 2.017 -4.106 1.00 0.00 N ATOM 972 CA ASP A 63 21.632 2.510 -5.215 1.00 0.00 C ATOM 973 C ASP A 63 23.044 2.889 -4.767 1.00 0.00 C ATOM 974 O ASP A 63 23.991 2.815 -5.551 1.00 0.00 O ATOM 975 CB ASP A 63 20.943 3.713 -5.866 1.00 0.00 C ATOM 976 CG ASP A 63 21.685 4.228 -7.081 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.494 3.664 -8.181 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.452 5.205 -6.951 1.00 0.00 O ATOM 0 H ASP A 63 20.111 2.669 -3.786 1.00 0.00 H new ATOM 0 HA ASP A 63 21.724 1.705 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.930 3.433 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.854 4.515 -5.133 1.00 0.00 H new