USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -4.41! C(o=-9!,f=-6.7!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.81! C(o=-9!,f=-6.4!) USER MOD Set 1.3: A 57 TYR OH : rot 80:sc= 0.201 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.026 X(o=-0.026,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 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.56!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.898 -5.901 8.815 1.00 0.00 N ATOM 88 CA LEU A 6 2.745 -6.301 7.955 1.00 0.00 C ATOM 89 C LEU A 6 2.144 -5.053 7.298 1.00 0.00 C ATOM 90 O LEU A 6 1.625 -4.192 7.975 1.00 0.00 O ATOM 91 CB LEU A 6 1.675 -6.946 8.849 1.00 0.00 C ATOM 92 CG LEU A 6 1.829 -8.475 8.910 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.282 -8.853 9.226 1.00 0.00 C ATOM 94 CD2 LEU A 6 0.917 -9.031 10.008 1.00 0.00 C ATOM 0 HA LEU A 6 3.078 -6.999 7.187 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.745 -6.533 9.855 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.684 -6.695 8.469 1.00 0.00 H new ATOM 0 HG LEU A 6 1.554 -8.896 7.943 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.375 -9.938 9.266 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.937 -8.461 8.448 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.567 -8.429 10.189 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.023 -10.115 10.055 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.197 -8.597 10.968 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.119 -8.777 9.784 1.00 0.00 H new ATOM 106 N CYS A 7 2.184 -4.957 5.991 1.00 0.00 N ATOM 107 CA CYS A 7 1.598 -3.763 5.304 1.00 0.00 C ATOM 108 C CYS A 7 0.658 -4.196 4.178 1.00 0.00 C ATOM 109 O CYS A 7 1.026 -4.932 3.283 1.00 0.00 O ATOM 110 CB CYS A 7 2.735 -2.916 4.738 1.00 0.00 C ATOM 111 SG CYS A 7 3.837 -2.436 6.092 1.00 0.00 S ATOM 0 H CYS A 7 2.597 -5.653 5.370 1.00 0.00 H new ATOM 0 HA CYS A 7 1.020 -3.181 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.286 -3.479 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.336 -2.030 4.245 1.00 0.00 H new ATOM 116 N GLY A 8 -0.557 -3.720 4.222 1.00 0.00 N ATOM 117 CA GLY A 8 -1.555 -4.061 3.169 1.00 0.00 C ATOM 118 C GLY A 8 -1.805 -5.568 3.123 1.00 0.00 C ATOM 119 O GLY A 8 -1.913 -6.222 4.142 1.00 0.00 O ATOM 0 H GLY A 8 -0.905 -3.100 4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.491 -3.539 3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.197 -3.718 2.198 1.00 0.00 H new ATOM 123 N SER A 9 -1.917 -6.112 1.938 1.00 0.00 N ATOM 124 CA SER A 9 -2.183 -7.575 1.782 1.00 0.00 C ATOM 125 C SER A 9 -1.389 -8.382 2.811 1.00 0.00 C ATOM 126 O SER A 9 -1.838 -9.405 3.286 1.00 0.00 O ATOM 127 CB SER A 9 -1.776 -8.012 0.375 1.00 0.00 C ATOM 128 OG SER A 9 -2.601 -7.353 -0.578 1.00 0.00 O ATOM 0 H SER A 9 -1.834 -5.598 1.061 1.00 0.00 H new ATOM 0 HA SER A 9 -3.246 -7.757 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.728 -7.770 0.195 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.876 -9.093 0.274 1.00 0.00 H new ATOM 0 HG SER A 9 -2.342 -7.629 -1.482 1.00 0.00 H new ATOM 134 N HIS A 10 -0.219 -7.937 3.168 1.00 0.00 N ATOM 135 CA HIS A 10 0.575 -8.696 4.167 1.00 0.00 C ATOM 136 C HIS A 10 -0.215 -8.760 5.475 1.00 0.00 C ATOM 137 O HIS A 10 -0.239 -9.769 6.148 1.00 0.00 O ATOM 138 CB HIS A 10 1.923 -7.991 4.392 1.00 0.00 C ATOM 139 CG HIS A 10 2.965 -8.988 4.831 1.00 0.00 C ATOM 140 ND1 HIS A 10 4.275 -8.936 4.374 1.00 0.00 N ATOM 141 CD2 HIS A 10 2.906 -10.068 5.680 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.944 -9.956 4.943 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.155 -10.671 5.744 1.00 0.00 N ATOM 0 H HIS A 10 0.219 -7.087 2.814 1.00 0.00 H new ATOM 0 HA HIS A 10 0.766 -9.708 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.243 -7.500 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.813 -7.213 5.147 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.026 -10.396 6.213 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.989 -10.168 4.772 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.415 -11.492 6.291 1.00 0.00 H new ATOM 151 N LEU A 11 -0.863 -7.686 5.836 1.00 0.00 N ATOM 152 CA LEU A 11 -1.650 -7.681 7.099 1.00 0.00 C ATOM 153 C LEU A 11 -2.806 -8.664 6.970 1.00 0.00 C ATOM 154 O LEU A 11 -2.965 -9.559 7.777 1.00 0.00 O ATOM 155 CB LEU A 11 -2.165 -6.253 7.361 1.00 0.00 C ATOM 156 CG LEU A 11 -2.926 -6.134 8.699 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.224 -6.908 9.835 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.052 -4.645 9.099 1.00 0.00 C ATOM 0 H LEU A 11 -0.881 -6.812 5.310 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.028 -7.987 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.323 -5.561 7.363 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.822 -5.952 6.545 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.914 -6.572 8.553 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.794 -6.797 10.757 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.162 -7.964 9.572 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.219 -6.511 9.979 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.590 -4.566 10.044 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.058 -4.213 9.210 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.598 -4.105 8.325 1.00 0.00 H new ATOM 170 N VAL A 12 -3.600 -8.528 5.954 1.00 0.00 N ATOM 171 CA VAL A 12 -4.722 -9.481 5.770 1.00 0.00 C ATOM 172 C VAL A 12 -4.150 -10.893 5.746 1.00 0.00 C ATOM 173 O VAL A 12 -4.497 -11.733 6.552 1.00 0.00 O ATOM 174 CB VAL A 12 -5.419 -9.174 4.436 1.00 0.00 C ATOM 175 CG1 VAL A 12 -6.484 -10.256 4.071 1.00 0.00 C ATOM 176 CG2 VAL A 12 -6.078 -7.795 4.550 1.00 0.00 C ATOM 0 H VAL A 12 -3.523 -7.800 5.243 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.445 -9.391 6.581 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.677 -9.182 3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.952 -10.000 3.121 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.000 -11.229 3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.244 -10.296 4.851 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.581 -7.553 3.613 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.807 -7.806 5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.316 -7.044 4.757 1.00 0.00 H new ATOM 186 N GLU A 13 -3.281 -11.157 4.815 1.00 0.00 N ATOM 187 CA GLU A 13 -2.680 -12.513 4.712 1.00 0.00 C ATOM 188 C GLU A 13 -2.272 -13.013 6.095 1.00 0.00 C ATOM 189 O GLU A 13 -2.259 -14.195 6.345 1.00 0.00 O ATOM 190 CB GLU A 13 -1.454 -12.458 3.803 1.00 0.00 C ATOM 191 CG GLU A 13 -1.905 -12.172 2.370 1.00 0.00 C ATOM 192 CD GLU A 13 -0.708 -11.717 1.532 1.00 0.00 C ATOM 193 OE1 GLU A 13 -0.158 -10.672 1.839 1.00 0.00 O ATOM 194 OE2 GLU A 13 -0.362 -12.421 0.598 1.00 0.00 O ATOM 0 H GLU A 13 -2.959 -10.488 4.116 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.416 -13.199 4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.768 -11.682 4.143 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.912 -13.403 3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.348 -13.067 1.933 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.676 -11.401 2.368 1.00 0.00 H new ATOM 201 N ALA A 14 -1.941 -12.127 6.999 1.00 0.00 N ATOM 202 CA ALA A 14 -1.538 -12.581 8.364 1.00 0.00 C ATOM 203 C ALA A 14 -2.790 -12.740 9.242 1.00 0.00 C ATOM 204 O ALA A 14 -3.081 -13.815 9.728 1.00 0.00 O ATOM 205 CB ALA A 14 -0.572 -11.542 8.973 1.00 0.00 C ATOM 0 H ALA A 14 -1.932 -11.117 6.853 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.032 -13.545 8.307 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.272 -11.865 9.970 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.311 -11.451 8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.072 -10.576 9.039 1.00 0.00 H new ATOM 211 N LEU A 15 -3.531 -11.682 9.449 1.00 0.00 N ATOM 212 CA LEU A 15 -4.757 -11.783 10.298 1.00 0.00 C ATOM 213 C LEU A 15 -5.571 -13.008 9.878 1.00 0.00 C ATOM 214 O LEU A 15 -6.182 -13.673 10.691 1.00 0.00 O ATOM 215 CB LEU A 15 -5.621 -10.530 10.110 1.00 0.00 C ATOM 216 CG LEU A 15 -5.015 -9.337 10.882 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.430 -8.011 10.226 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.524 -9.345 12.330 1.00 0.00 C ATOM 0 H LEU A 15 -3.341 -10.755 9.068 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.459 -11.874 11.343 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.694 -10.286 9.050 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.634 -10.723 10.463 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.929 -9.430 10.864 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.996 -7.179 10.781 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.073 -7.987 9.197 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.517 -7.925 10.235 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.094 -8.502 12.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.611 -9.263 12.334 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.229 -10.276 12.814 1.00 0.00 H new ATOM 230 N TYR A 16 -5.586 -13.304 8.610 1.00 0.00 N ATOM 231 CA TYR A 16 -6.360 -14.475 8.126 1.00 0.00 C ATOM 232 C TYR A 16 -5.951 -15.712 8.943 1.00 0.00 C ATOM 233 O TYR A 16 -6.777 -16.517 9.324 1.00 0.00 O ATOM 234 CB TYR A 16 -6.061 -14.657 6.623 1.00 0.00 C ATOM 235 CG TYR A 16 -6.176 -16.113 6.211 1.00 0.00 C ATOM 236 CD1 TYR A 16 -5.127 -16.730 5.517 1.00 0.00 C ATOM 237 CD2 TYR A 16 -7.326 -16.843 6.534 1.00 0.00 C ATOM 238 CE1 TYR A 16 -5.229 -18.074 5.145 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.428 -18.189 6.160 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.379 -18.805 5.465 1.00 0.00 C ATOM 241 OH TYR A 16 -6.480 -20.131 5.099 1.00 0.00 O ATOM 0 H TYR A 16 -5.093 -12.782 7.886 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.433 -14.329 8.254 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.755 -14.055 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.058 -14.293 6.403 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.239 -16.167 5.269 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.134 -16.369 7.071 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.420 -18.549 4.610 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.316 -18.752 6.407 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.342 -20.489 5.399 1.00 0.00 H new ATOM 251 N LEU A 17 -4.685 -15.858 9.219 1.00 0.00 N ATOM 252 CA LEU A 17 -4.221 -17.029 10.014 1.00 0.00 C ATOM 253 C LEU A 17 -4.524 -16.776 11.488 1.00 0.00 C ATOM 254 O LEU A 17 -5.114 -17.592 12.167 1.00 0.00 O ATOM 255 CB LEU A 17 -2.706 -17.204 9.849 1.00 0.00 C ATOM 256 CG LEU A 17 -2.365 -17.722 8.437 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.287 -16.551 7.456 1.00 0.00 C ATOM 258 CD2 LEU A 17 -1.005 -18.427 8.464 1.00 0.00 C ATOM 0 H LEU A 17 -3.949 -15.215 8.927 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.733 -17.927 9.666 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.204 -16.252 10.023 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.332 -17.903 10.598 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.143 -18.417 8.121 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.046 -16.925 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.247 -16.036 7.427 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.512 -15.856 7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.765 -18.793 7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.237 -17.724 8.787 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.044 -19.266 9.158 1.00 0.00 H new ATOM 270 N VAL A 18 -4.119 -15.643 11.982 1.00 0.00 N ATOM 271 CA VAL A 18 -4.371 -15.312 13.412 1.00 0.00 C ATOM 272 C VAL A 18 -5.850 -15.548 13.728 1.00 0.00 C ATOM 273 O VAL A 18 -6.198 -16.257 14.652 1.00 0.00 O ATOM 274 CB VAL A 18 -4.041 -13.834 13.645 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.077 -13.526 15.135 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.645 -13.514 13.095 1.00 0.00 C ATOM 0 H VAL A 18 -3.621 -14.926 11.455 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.751 -15.939 14.053 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.781 -13.223 13.128 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.842 -12.474 15.295 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.072 -13.739 15.527 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.343 -14.144 15.652 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.419 -12.461 13.265 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.904 -14.131 13.603 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.619 -13.722 12.025 1.00 0.00 H new ATOM 286 N CYS A 19 -6.716 -14.946 12.966 1.00 0.00 N ATOM 287 CA CYS A 19 -8.179 -15.101 13.197 1.00 0.00 C ATOM 288 C CYS A 19 -8.664 -16.439 12.645 1.00 0.00 C ATOM 289 O CYS A 19 -9.695 -16.945 13.042 1.00 0.00 O ATOM 290 CB CYS A 19 -8.895 -13.960 12.479 1.00 0.00 C ATOM 291 SG CYS A 19 -7.937 -12.459 12.735 1.00 0.00 S ATOM 0 H CYS A 19 -6.470 -14.344 12.181 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.391 -15.074 14.266 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.987 -14.177 11.415 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.906 -13.839 12.868 1.00 0.00 H new ATOM 296 N GLY A 20 -7.946 -17.013 11.723 1.00 0.00 N ATOM 297 CA GLY A 20 -8.396 -18.308 11.148 1.00 0.00 C ATOM 298 C GLY A 20 -9.837 -18.149 10.662 1.00 0.00 C ATOM 299 O GLY A 20 -10.113 -17.392 9.752 1.00 0.00 O ATOM 0 H GLY A 20 -7.073 -16.645 11.345 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.748 -18.601 10.322 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.334 -19.097 11.897 1.00 0.00 H new ATOM 303 N GLU A 21 -10.762 -18.848 11.262 1.00 0.00 N ATOM 304 CA GLU A 21 -12.187 -18.724 10.835 1.00 0.00 C ATOM 305 C GLU A 21 -12.845 -17.541 11.550 1.00 0.00 C ATOM 306 O GLU A 21 -13.821 -16.991 11.082 1.00 0.00 O ATOM 307 CB GLU A 21 -12.937 -20.012 11.177 1.00 0.00 C ATOM 308 CG GLU A 21 -12.347 -21.175 10.375 1.00 0.00 C ATOM 309 CD GLU A 21 -13.010 -22.483 10.808 1.00 0.00 C ATOM 310 OE1 GLU A 21 -12.796 -23.482 10.142 1.00 0.00 O ATOM 311 OE2 GLU A 21 -13.721 -22.464 11.800 1.00 0.00 O ATOM 0 H GLU A 21 -10.594 -19.499 12.029 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.225 -18.556 9.759 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.861 -20.217 12.245 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.997 -19.900 10.949 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.503 -21.011 9.309 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.270 -21.231 10.534 1.00 0.00 H new ATOM 318 N ARG A 22 -12.323 -17.144 12.679 1.00 0.00 N ATOM 319 CA ARG A 22 -12.932 -15.998 13.411 1.00 0.00 C ATOM 320 C ARG A 22 -13.016 -14.789 12.477 1.00 0.00 C ATOM 321 O ARG A 22 -13.975 -14.043 12.496 1.00 0.00 O ATOM 322 CB ARG A 22 -12.069 -15.649 14.626 1.00 0.00 C ATOM 323 CG ARG A 22 -11.766 -16.921 15.423 1.00 0.00 C ATOM 324 CD ARG A 22 -11.171 -16.546 16.783 1.00 0.00 C ATOM 325 NE ARG A 22 -12.259 -16.081 17.688 1.00 0.00 N ATOM 326 CZ ARG A 22 -12.042 -15.981 18.972 1.00 0.00 C ATOM 327 NH1 ARG A 22 -12.998 -15.580 19.765 1.00 0.00 N ATOM 328 NH2 ARG A 22 -10.869 -16.278 19.461 1.00 0.00 N ATOM 0 H ARG A 22 -11.506 -17.561 13.124 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.933 -16.270 13.747 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.140 -15.181 14.302 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.587 -14.927 15.257 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.678 -17.501 15.561 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.068 -17.551 14.871 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.663 -17.406 17.219 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.424 -15.762 16.662 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.173 -15.841 17.305 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.914 -15.345 19.382 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.829 -15.502 20.768 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.121 -16.588 18.840 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.700 -16.200 20.464 1.00 0.00 H new ATOM 342 N GLY A 23 -12.026 -14.597 11.648 1.00 0.00 N ATOM 343 CA GLY A 23 -12.057 -13.444 10.701 1.00 0.00 C ATOM 344 C GLY A 23 -11.766 -12.132 11.440 1.00 0.00 C ATOM 345 O GLY A 23 -11.868 -12.048 12.644 1.00 0.00 O ATOM 0 H GLY A 23 -11.197 -15.188 11.585 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.320 -13.594 9.912 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.033 -13.388 10.219 1.00 0.00 H new ATOM 349 N PHE A 24 -11.419 -11.105 10.705 1.00 0.00 N ATOM 350 CA PHE A 24 -11.124 -9.766 11.311 1.00 0.00 C ATOM 351 C PHE A 24 -11.747 -8.703 10.407 1.00 0.00 C ATOM 352 O PHE A 24 -12.259 -9.016 9.351 1.00 0.00 O ATOM 353 CB PHE A 24 -9.618 -9.540 11.379 1.00 0.00 C ATOM 354 CG PHE A 24 -9.036 -9.710 10.001 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.942 -10.989 9.436 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.601 -8.591 9.285 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.413 -11.148 8.153 1.00 0.00 C ATOM 358 CE2 PHE A 24 -8.069 -8.751 8.000 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.977 -10.029 7.437 1.00 0.00 C ATOM 0 H PHE A 24 -11.325 -11.137 9.690 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.531 -9.714 12.321 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.404 -8.541 11.758 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.162 -10.248 12.071 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.278 -11.851 9.992 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.675 -7.606 9.722 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.341 -12.133 7.715 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.730 -7.889 7.444 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.567 -10.151 6.445 1.00 0.00 H new ATOM 369 N PHE A 25 -11.722 -7.455 10.805 1.00 0.00 N ATOM 370 CA PHE A 25 -12.329 -6.380 9.964 1.00 0.00 C ATOM 371 C PHE A 25 -11.229 -5.471 9.384 1.00 0.00 C ATOM 372 O PHE A 25 -10.462 -4.869 10.111 1.00 0.00 O ATOM 373 CB PHE A 25 -13.279 -5.568 10.852 1.00 0.00 C ATOM 374 CG PHE A 25 -12.486 -4.623 11.725 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.373 -3.284 11.360 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.858 -5.090 12.882 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.631 -2.399 12.149 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.116 -4.208 13.675 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.001 -2.862 13.309 1.00 0.00 C ATOM 0 H PHE A 25 -11.306 -7.135 11.679 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.876 -6.817 9.128 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.977 -5.005 10.233 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.873 -6.239 11.473 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.860 -2.928 10.464 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.945 -6.129 13.164 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.545 -1.361 11.863 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.631 -4.566 14.571 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.427 -2.182 13.921 1.00 0.00 H new ATOM 389 N TYR A 26 -11.162 -5.355 8.079 1.00 0.00 N ATOM 390 CA TYR A 26 -10.135 -4.470 7.437 1.00 0.00 C ATOM 391 C TYR A 26 -10.845 -3.229 6.888 1.00 0.00 C ATOM 392 O TYR A 26 -12.058 -3.177 6.831 1.00 0.00 O ATOM 393 CB TYR A 26 -9.447 -5.217 6.280 1.00 0.00 C ATOM 394 CG TYR A 26 -8.063 -4.642 6.049 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.015 -5.018 6.890 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.827 -3.749 4.994 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.730 -4.507 6.686 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.537 -3.233 4.792 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.490 -3.613 5.638 1.00 0.00 C ATOM 400 OH TYR A 26 -4.221 -3.109 5.436 1.00 0.00 O ATOM 0 H TYR A 26 -11.778 -5.838 7.426 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.381 -4.185 8.170 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.375 -6.280 6.512 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.044 -5.129 5.372 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.197 -5.707 7.702 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.635 -3.459 4.339 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.922 -4.803 7.338 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.353 -2.542 3.983 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.228 -2.503 4.666 1.00 0.00 H new ATOM 583 N ARG A 38 -5.297 3.156 11.440 1.00 0.00 N ATOM 584 CA ARG A 38 -3.905 3.464 11.871 1.00 0.00 C ATOM 585 C ARG A 38 -3.603 2.669 13.139 1.00 0.00 C ATOM 586 O ARG A 38 -2.468 2.514 13.538 1.00 0.00 O ATOM 587 CB ARG A 38 -3.769 4.962 12.158 1.00 0.00 C ATOM 588 CG ARG A 38 -4.982 5.439 12.965 1.00 0.00 C ATOM 589 CD ARG A 38 -4.721 6.841 13.529 1.00 0.00 C ATOM 590 NE ARG A 38 -3.393 6.888 14.231 1.00 0.00 N ATOM 591 CZ ARG A 38 -3.103 6.073 15.212 1.00 0.00 C ATOM 592 NH1 ARG A 38 -1.894 6.060 15.704 1.00 0.00 N ATOM 593 NH2 ARG A 38 -4.024 5.315 15.741 1.00 0.00 N ATOM 0 HA ARG A 38 -3.203 3.193 11.082 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.851 5.155 12.713 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.699 5.518 11.223 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.868 5.453 12.330 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.184 4.743 13.779 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.738 7.573 12.722 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.516 7.114 14.223 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.699 7.574 13.934 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.182 6.683 15.323 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.662 5.427 16.469 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.981 5.355 15.390 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.787 4.683 16.506 1.00 0.00 H new ATOM 607 N GLY A 39 -4.613 2.150 13.774 1.00 0.00 N ATOM 608 CA GLY A 39 -4.381 1.350 15.006 1.00 0.00 C ATOM 609 C GLY A 39 -4.008 -0.077 14.603 1.00 0.00 C ATOM 610 O GLY A 39 -3.254 -0.749 15.277 1.00 0.00 O ATOM 0 H GLY A 39 -5.589 2.245 13.494 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.583 1.795 15.601 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.277 1.345 15.627 1.00 0.00 H new ATOM 614 N ILE A 40 -4.549 -0.548 13.504 1.00 0.00 N ATOM 615 CA ILE A 40 -4.254 -1.939 13.036 1.00 0.00 C ATOM 616 C ILE A 40 -3.204 -1.907 11.901 1.00 0.00 C ATOM 617 O ILE A 40 -2.220 -2.618 11.944 1.00 0.00 O ATOM 618 CB ILE A 40 -5.593 -2.577 12.572 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.627 -4.127 12.766 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.899 -2.226 11.109 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.246 -4.800 12.602 1.00 0.00 C ATOM 0 H ILE A 40 -5.188 -0.023 12.907 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.830 -2.541 13.840 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.366 -2.151 13.212 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.016 -4.352 13.759 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.321 -4.560 12.046 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.842 -2.687 10.814 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.975 -1.144 11.003 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.098 -2.598 10.470 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.345 -5.875 12.750 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.863 -4.606 11.600 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.554 -4.395 13.340 1.00 0.00 H new ATOM 633 N VAL A 41 -3.411 -1.112 10.877 1.00 0.00 N ATOM 634 CA VAL A 41 -2.428 -1.088 9.745 1.00 0.00 C ATOM 635 C VAL A 41 -1.096 -0.470 10.175 1.00 0.00 C ATOM 636 O VAL A 41 -0.077 -1.125 10.164 1.00 0.00 O ATOM 637 CB VAL A 41 -2.993 -0.278 8.570 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.179 -0.584 7.308 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.460 -0.653 8.332 1.00 0.00 C ATOM 0 H VAL A 41 -4.209 -0.485 10.776 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.255 -2.120 9.440 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.930 0.785 8.803 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.577 -0.011 6.471 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.137 -0.311 7.472 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.244 -1.648 7.082 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.853 -0.073 7.497 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.531 -1.716 8.101 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.041 -0.437 9.229 1.00 0.00 H new ATOM 649 N GLU A 42 -1.079 0.784 10.528 1.00 0.00 N ATOM 650 CA GLU A 42 0.214 1.414 10.921 1.00 0.00 C ATOM 651 C GLU A 42 0.835 0.659 12.099 1.00 0.00 C ATOM 652 O GLU A 42 1.974 0.252 12.045 1.00 0.00 O ATOM 653 CB GLU A 42 -0.014 2.878 11.306 1.00 0.00 C ATOM 654 CG GLU A 42 -0.555 3.644 10.098 1.00 0.00 C ATOM 655 CD GLU A 42 0.565 3.846 9.076 1.00 0.00 C ATOM 656 OE1 GLU A 42 0.268 4.292 7.980 1.00 0.00 O ATOM 657 OE2 GLU A 42 1.702 3.550 9.407 1.00 0.00 O ATOM 0 H GLU A 42 -1.894 1.396 10.562 1.00 0.00 H new ATOM 0 HA GLU A 42 0.897 1.369 10.073 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.718 2.942 12.136 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.920 3.326 11.646 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.380 3.094 9.645 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.951 4.609 10.414 1.00 0.00 H new ATOM 664 N GLN A 43 0.103 0.467 13.162 1.00 0.00 N ATOM 665 CA GLN A 43 0.672 -0.253 14.344 1.00 0.00 C ATOM 666 C GLN A 43 1.457 -1.488 13.884 1.00 0.00 C ATOM 667 O GLN A 43 2.568 -1.721 14.314 1.00 0.00 O ATOM 668 CB GLN A 43 -0.468 -0.687 15.268 1.00 0.00 C ATOM 669 CG GLN A 43 0.109 -1.222 16.580 1.00 0.00 C ATOM 670 CD GLN A 43 -1.020 -1.799 17.436 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.195 -1.409 18.574 1.00 0.00 O ATOM 672 NE2 GLN A 43 -1.799 -2.718 16.936 1.00 0.00 N ATOM 0 H GLN A 43 -0.864 0.776 13.266 1.00 0.00 H new ATOM 0 HA GLN A 43 1.347 0.415 14.879 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.129 0.156 15.467 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.070 -1.456 14.783 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.854 -1.991 16.375 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.616 -0.422 17.119 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.653 -3.046 15.981 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.554 -3.109 17.500 1.00 0.00 H new ATOM 681 N CYS A 44 0.894 -2.278 13.015 1.00 0.00 N ATOM 682 CA CYS A 44 1.608 -3.490 12.528 1.00 0.00 C ATOM 683 C CYS A 44 2.549 -3.115 11.375 1.00 0.00 C ATOM 684 O CYS A 44 3.715 -3.456 11.373 1.00 0.00 O ATOM 685 CB CYS A 44 0.563 -4.507 12.061 1.00 0.00 C ATOM 686 SG CYS A 44 -0.342 -5.127 13.498 1.00 0.00 S ATOM 0 H CYS A 44 -0.035 -2.136 12.619 1.00 0.00 H new ATOM 0 HA CYS A 44 2.210 -3.922 13.327 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.125 -4.042 11.355 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.048 -5.331 11.538 1.00 0.00 H new ATOM 691 N CYS A 45 2.050 -2.421 10.401 1.00 0.00 N ATOM 692 CA CYS A 45 2.900 -2.016 9.241 1.00 0.00 C ATOM 693 C CYS A 45 4.049 -1.116 9.707 1.00 0.00 C ATOM 694 O CYS A 45 5.200 -1.374 9.415 1.00 0.00 O ATOM 695 CB CYS A 45 2.028 -1.255 8.240 1.00 0.00 C ATOM 696 SG CYS A 45 3.024 -0.734 6.816 1.00 0.00 S ATOM 0 H CYS A 45 1.080 -2.110 10.352 1.00 0.00 H new ATOM 0 HA CYS A 45 3.325 -2.905 8.775 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.206 -1.889 7.907 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.584 -0.384 8.721 1.00 0.00 H new ATOM 701 N ARG A 46 3.758 -0.061 10.416 1.00 0.00 N ATOM 702 CA ARG A 46 4.858 0.840 10.873 1.00 0.00 C ATOM 703 C ARG A 46 5.697 0.131 11.936 1.00 0.00 C ATOM 704 O ARG A 46 6.905 0.245 11.962 1.00 0.00 O ATOM 705 CB ARG A 46 4.265 2.124 11.471 1.00 0.00 C ATOM 706 CG ARG A 46 5.365 2.985 12.111 1.00 0.00 C ATOM 707 CD ARG A 46 6.520 3.199 11.132 1.00 0.00 C ATOM 708 NE ARG A 46 5.979 3.509 9.778 1.00 0.00 N ATOM 709 CZ ARG A 46 6.762 4.008 8.861 1.00 0.00 C ATOM 710 NH1 ARG A 46 6.287 4.283 7.676 1.00 0.00 N ATOM 711 NH2 ARG A 46 8.021 4.230 9.127 1.00 0.00 N ATOM 0 H ARG A 46 2.818 0.216 10.697 1.00 0.00 H new ATOM 0 HA ARG A 46 5.487 1.093 10.019 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.758 2.693 10.692 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.514 1.869 12.219 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.952 3.948 12.411 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.733 2.501 13.016 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.155 4.015 11.476 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.144 2.306 11.089 1.00 0.00 H new ATOM 0 HE ARG A 46 4.997 3.331 9.568 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.304 4.108 7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.899 4.673 6.959 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.393 4.013 10.052 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.633 4.620 8.410 1.00 0.00 H new ATOM 725 N SER A 47 5.069 -0.603 12.816 1.00 0.00 N ATOM 726 CA SER A 47 5.838 -1.316 13.888 1.00 0.00 C ATOM 727 C SER A 47 5.481 -2.799 13.873 1.00 0.00 C ATOM 728 O SER A 47 4.360 -3.172 13.610 1.00 0.00 O ATOM 729 CB SER A 47 5.477 -0.723 15.251 1.00 0.00 C ATOM 730 OG SER A 47 5.628 0.689 15.203 1.00 0.00 O ATOM 0 H SER A 47 4.059 -0.742 12.842 1.00 0.00 H new ATOM 0 HA SER A 47 6.906 -1.197 13.707 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.451 -0.982 15.513 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.119 -1.143 16.025 1.00 0.00 H new ATOM 0 HG SER A 47 5.396 1.073 16.074 1.00 0.00 H new ATOM 736 N ILE A 48 6.426 -3.650 14.155 1.00 0.00 N ATOM 737 CA ILE A 48 6.135 -5.110 14.154 1.00 0.00 C ATOM 738 C ILE A 48 5.221 -5.443 15.336 1.00 0.00 C ATOM 739 O ILE A 48 5.663 -5.576 16.460 1.00 0.00 O ATOM 740 CB ILE A 48 7.453 -5.878 14.276 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.438 -5.343 13.232 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.212 -7.371 14.034 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.712 -6.187 13.243 1.00 0.00 C ATOM 0 H ILE A 48 7.387 -3.398 14.386 1.00 0.00 H new ATOM 0 HA ILE A 48 5.636 -5.394 13.228 1.00 0.00 H new ATOM 0 HB ILE A 48 7.862 -5.743 15.277 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.982 -5.368 12.242 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.679 -4.302 13.446 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.155 -7.911 14.123 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.506 -7.750 14.773 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.803 -7.516 13.034 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.410 -5.803 12.499 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.172 -6.139 14.230 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.465 -7.222 13.008 1.00 0.00 H new ATOM 755 N CYS A 49 3.943 -5.572 15.088 1.00 0.00 N ATOM 756 CA CYS A 49 2.989 -5.889 16.191 1.00 0.00 C ATOM 757 C CYS A 49 2.967 -7.401 16.430 1.00 0.00 C ATOM 758 O CYS A 49 3.067 -8.188 15.510 1.00 0.00 O ATOM 759 CB CYS A 49 1.588 -5.403 15.805 1.00 0.00 C ATOM 760 SG CYS A 49 0.973 -6.365 14.402 1.00 0.00 S ATOM 0 H CYS A 49 3.519 -5.471 14.166 1.00 0.00 H new ATOM 0 HA CYS A 49 3.306 -5.387 17.105 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.911 -5.505 16.653 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.618 -4.344 15.547 1.00 0.00 H new ATOM 765 N SER A 50 2.844 -7.811 17.664 1.00 0.00 N ATOM 766 CA SER A 50 2.824 -9.270 17.968 1.00 0.00 C ATOM 767 C SER A 50 1.487 -9.872 17.532 1.00 0.00 C ATOM 768 O SER A 50 0.512 -9.173 17.342 1.00 0.00 O ATOM 769 CB SER A 50 3.005 -9.475 19.473 1.00 0.00 C ATOM 770 OG SER A 50 4.058 -8.641 19.937 1.00 0.00 O ATOM 0 H SER A 50 2.757 -7.198 18.474 1.00 0.00 H new ATOM 0 HA SER A 50 3.633 -9.762 17.428 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.080 -9.238 19.998 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.233 -10.520 19.685 1.00 0.00 H new ATOM 0 HG SER A 50 4.176 -8.769 20.902 1.00 0.00 H new ATOM 776 N LEU A 51 1.435 -11.167 17.375 1.00 0.00 N ATOM 777 CA LEU A 51 0.163 -11.819 16.955 1.00 0.00 C ATOM 778 C LEU A 51 -0.949 -11.437 17.933 1.00 0.00 C ATOM 779 O LEU A 51 -2.093 -11.288 17.557 1.00 0.00 O ATOM 780 CB LEU A 51 0.341 -13.339 16.954 1.00 0.00 C ATOM 781 CG LEU A 51 1.606 -13.715 16.177 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.788 -15.234 16.209 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.481 -13.242 14.722 1.00 0.00 C ATOM 0 H LEU A 51 2.220 -11.802 17.520 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.102 -11.486 15.952 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.410 -13.706 17.978 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.529 -13.816 16.502 1.00 0.00 H new ATOM 0 HG LEU A 51 2.470 -13.234 16.637 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.688 -15.504 15.657 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.883 -15.567 17.242 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.923 -15.714 15.751 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.383 -13.512 14.173 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.618 -13.718 14.257 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.353 -12.160 14.701 1.00 0.00 H new ATOM 795 N TYR A 52 -0.624 -11.275 19.188 1.00 0.00 N ATOM 796 CA TYR A 52 -1.669 -10.899 20.184 1.00 0.00 C ATOM 797 C TYR A 52 -2.479 -9.720 19.637 1.00 0.00 C ATOM 798 O TYR A 52 -3.690 -9.772 19.553 1.00 0.00 O ATOM 799 CB TYR A 52 -0.995 -10.502 21.505 1.00 0.00 C ATOM 800 CG TYR A 52 -1.988 -10.607 22.639 1.00 0.00 C ATOM 801 CD1 TYR A 52 -2.943 -9.605 22.818 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.953 -11.705 23.508 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.867 -9.695 23.866 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.876 -11.798 24.557 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.833 -10.792 24.736 1.00 0.00 C ATOM 806 OH TYR A 52 -4.743 -10.881 25.770 1.00 0.00 O ATOM 0 H TYR A 52 0.317 -11.386 19.566 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.334 -11.744 20.363 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.140 -11.151 21.697 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.613 -9.483 21.437 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -2.969 -8.759 22.147 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.214 -12.480 23.369 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.605 -8.919 24.003 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.850 -12.645 25.227 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.582 -11.704 26.278 1.00 0.00 H new ATOM 816 N GLN A 53 -1.817 -8.662 19.255 1.00 0.00 N ATOM 817 CA GLN A 53 -2.544 -7.486 18.702 1.00 0.00 C ATOM 818 C GLN A 53 -3.339 -7.927 17.474 1.00 0.00 C ATOM 819 O GLN A 53 -4.527 -7.692 17.378 1.00 0.00 O ATOM 820 CB GLN A 53 -1.536 -6.404 18.313 1.00 0.00 C ATOM 821 CG GLN A 53 -0.701 -6.029 19.540 1.00 0.00 C ATOM 822 CD GLN A 53 0.376 -5.019 19.141 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.541 -5.355 19.063 1.00 0.00 O ATOM 824 NE2 GLN A 53 0.035 -3.787 18.883 1.00 0.00 N ATOM 0 H GLN A 53 -0.803 -8.562 19.302 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.227 -7.082 19.450 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.888 -6.764 17.514 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.056 -5.526 17.930 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.342 -5.605 20.313 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.238 -6.920 19.963 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.943 -3.504 18.948 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.746 -3.106 18.616 1.00 0.00 H new ATOM 833 N LEU A 54 -2.701 -8.580 16.539 1.00 0.00 N ATOM 834 CA LEU A 54 -3.442 -9.046 15.336 1.00 0.00 C ATOM 835 C LEU A 54 -4.596 -9.921 15.795 1.00 0.00 C ATOM 836 O LEU A 54 -5.643 -9.981 15.180 1.00 0.00 O ATOM 837 CB LEU A 54 -2.515 -9.847 14.438 1.00 0.00 C ATOM 838 CG LEU A 54 -1.387 -8.941 13.948 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.392 -9.769 13.125 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.959 -7.801 13.082 1.00 0.00 C ATOM 0 H LEU A 54 -1.707 -8.808 16.557 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.819 -8.192 14.774 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.105 -10.697 14.984 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.069 -10.250 13.590 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.877 -8.506 14.808 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.414 -9.125 12.774 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.022 -10.563 13.746 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.904 -10.208 12.269 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.146 -7.162 12.739 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.477 -8.223 12.221 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.659 -7.211 13.673 1.00 0.00 H new ATOM 852 N GLU A 55 -4.402 -10.589 16.889 1.00 0.00 N ATOM 853 CA GLU A 55 -5.466 -11.466 17.441 1.00 0.00 C ATOM 854 C GLU A 55 -6.532 -10.599 18.114 1.00 0.00 C ATOM 855 O GLU A 55 -7.572 -11.075 18.525 1.00 0.00 O ATOM 856 CB GLU A 55 -4.855 -12.424 18.470 1.00 0.00 C ATOM 857 CG GLU A 55 -5.766 -13.643 18.656 1.00 0.00 C ATOM 858 CD GLU A 55 -5.379 -14.382 19.939 1.00 0.00 C ATOM 859 OE1 GLU A 55 -6.270 -14.697 20.710 1.00 0.00 O ATOM 860 OE2 GLU A 55 -4.197 -14.619 20.130 1.00 0.00 O ATOM 0 H GLU A 55 -3.540 -10.566 17.434 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.921 -12.045 16.637 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.867 -12.745 18.139 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.721 -11.911 19.422 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.808 -13.327 18.707 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.677 -14.310 17.799 1.00 0.00 H new ATOM 867 N ASN A 56 -6.261 -9.332 18.252 1.00 0.00 N ATOM 868 CA ASN A 56 -7.233 -8.423 18.926 1.00 0.00 C ATOM 869 C ASN A 56 -8.350 -8.005 17.961 1.00 0.00 C ATOM 870 O ASN A 56 -9.421 -7.610 18.378 1.00 0.00 O ATOM 871 CB ASN A 56 -6.480 -7.177 19.406 1.00 0.00 C ATOM 872 CG ASN A 56 -7.279 -6.469 20.501 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.488 -6.573 20.554 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.646 -5.746 21.384 1.00 0.00 N ATOM 0 H ASN A 56 -5.405 -8.883 17.926 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.688 -8.945 19.768 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.499 -7.460 19.786 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.314 -6.498 18.570 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.167 -5.268 22.119 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.631 -5.659 21.339 1.00 0.00 H new ATOM 881 N TYR A 57 -8.106 -8.067 16.679 1.00 0.00 N ATOM 882 CA TYR A 57 -9.145 -7.650 15.686 1.00 0.00 C ATOM 883 C TYR A 57 -9.865 -8.881 15.132 1.00 0.00 C ATOM 884 O TYR A 57 -10.838 -8.772 14.412 1.00 0.00 O ATOM 885 CB TYR A 57 -8.444 -6.897 14.555 1.00 0.00 C ATOM 886 CG TYR A 57 -7.363 -6.028 15.154 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.664 -4.767 15.686 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.054 -6.496 15.178 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.648 -3.981 16.239 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.033 -5.713 15.731 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.331 -4.453 16.263 1.00 0.00 C ATOM 892 OH TYR A 57 -4.328 -3.678 16.809 1.00 0.00 O ATOM 0 H TYR A 57 -7.228 -8.390 16.273 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.886 -7.008 16.162 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.013 -7.600 13.842 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.160 -6.286 14.006 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.680 -4.402 15.669 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.823 -7.468 14.768 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.880 -3.009 16.648 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.018 -6.081 15.747 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.348 -3.757 17.786 1.00 0.00 H new ATOM 902 N CYS A 58 -9.395 -10.048 15.464 1.00 0.00 N ATOM 903 CA CYS A 58 -10.044 -11.285 14.963 1.00 0.00 C ATOM 904 C CYS A 58 -11.485 -11.349 15.462 1.00 0.00 C ATOM 905 O CYS A 58 -11.763 -11.821 16.547 1.00 0.00 O ATOM 906 CB CYS A 58 -9.260 -12.495 15.461 1.00 0.00 C ATOM 907 SG CYS A 58 -7.607 -12.471 14.723 1.00 0.00 S ATOM 0 H CYS A 58 -8.584 -10.198 16.065 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.052 -11.283 13.873 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.187 -12.475 16.548 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.778 -13.416 15.193 1.00 0.00 H new ATOM 912 N GLY A 59 -12.405 -10.875 14.669 1.00 0.00 N ATOM 913 CA GLY A 59 -13.837 -10.902 15.084 1.00 0.00 C ATOM 914 C GLY A 59 -14.229 -12.327 15.480 1.00 0.00 C ATOM 915 O GLY A 59 -14.549 -13.101 14.593 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.202 -12.620 16.664 1.00 0.00 O ATOM 0 H GLY A 59 -12.228 -10.469 13.750 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.996 -10.224 15.922 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.470 -10.553 14.268 1.00 0.00 H new