USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 Single : A 6 LYS NZ :NH3+ -174:sc= 1.17 (180deg=0.904) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 0.0275 (180deg=0.0182) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.504 K(o=-0.5,f=-2.3!) USER MOD Single : A 20 ASN : amide:sc= -1.98 K(o=-2,f=-0.82) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 166:sc= -0.114 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0998 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00458 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 11.112 -1.265 7.932 1.00 0.00 N ATOM 37 CA PHE A 4 10.702 -2.699 8.048 1.00 0.00 C ATOM 38 C PHE A 4 9.314 -2.900 7.433 1.00 0.00 C ATOM 39 O PHE A 4 8.309 -2.862 8.120 1.00 0.00 O ATOM 40 CB PHE A 4 10.673 -2.997 9.548 1.00 0.00 C ATOM 41 CG PHE A 4 12.015 -3.545 9.989 1.00 0.00 C ATOM 42 CD1 PHE A 4 12.406 -4.834 9.610 1.00 0.00 C ATOM 43 CD2 PHE A 4 12.866 -2.763 10.780 1.00 0.00 C ATOM 44 CE1 PHE A 4 13.644 -5.336 10.023 1.00 0.00 C ATOM 45 CE2 PHE A 4 14.102 -3.271 11.190 1.00 0.00 C ATOM 46 CZ PHE A 4 14.488 -4.555 10.810 1.00 0.00 C ATOM 0 HA PHE A 4 11.386 -3.364 7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.440 -2.089 10.104 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.885 -3.717 9.770 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.753 -5.440 9.000 1.00 0.00 H new ATOM 0 HD2 PHE A 4 12.567 -1.767 11.073 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.947 -6.331 9.731 1.00 0.00 H new ATOM 0 HE2 PHE A 4 14.758 -2.669 11.801 1.00 0.00 H new ATOM 0 HZ PHE A 4 15.444 -4.946 11.126 1.00 0.00 H new ATOM 56 N CYS A 5 9.247 -3.112 6.146 1.00 0.00 N ATOM 57 CA CYS A 5 7.919 -3.317 5.478 1.00 0.00 C ATOM 58 C CYS A 5 8.112 -3.658 3.993 1.00 0.00 C ATOM 59 O CYS A 5 9.219 -3.831 3.526 1.00 0.00 O ATOM 60 CB CYS A 5 7.178 -1.980 5.623 1.00 0.00 C ATOM 61 SG CYS A 5 7.780 -0.801 4.388 1.00 0.00 S ATOM 0 H CYS A 5 10.054 -3.153 5.523 1.00 0.00 H new ATOM 0 HA CYS A 5 7.365 -4.141 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.106 -2.134 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.329 -1.578 6.625 1.00 0.00 H new ATOM 66 N LYS A 6 7.038 -3.725 3.241 1.00 0.00 N ATOM 67 CA LYS A 6 7.145 -4.020 1.781 1.00 0.00 C ATOM 68 C LYS A 6 6.835 -2.734 1.005 1.00 0.00 C ATOM 69 O LYS A 6 5.945 -1.979 1.372 1.00 0.00 O ATOM 70 CB LYS A 6 6.097 -5.108 1.506 1.00 0.00 C ATOM 71 CG LYS A 6 6.738 -6.497 1.644 1.00 0.00 C ATOM 72 CD LYS A 6 6.488 -7.049 3.056 1.00 0.00 C ATOM 73 CE LYS A 6 5.679 -8.353 2.964 1.00 0.00 C ATOM 74 NZ LYS A 6 6.149 -9.195 4.102 1.00 0.00 N ATOM 0 H LYS A 6 6.087 -3.587 3.581 1.00 0.00 H new ATOM 0 HA LYS A 6 8.136 -4.359 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.266 -5.010 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.687 -4.985 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.321 -7.175 0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.809 -6.434 1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.437 -7.233 3.559 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.947 -6.315 3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.609 -8.157 3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.848 -8.853 2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.713 -10.137 4.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.184 -9.289 4.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.878 -8.747 5.001 1.00 0.00 H new ATOM 88 N ALA A 7 7.572 -2.467 -0.037 1.00 0.00 N ATOM 89 CA ALA A 7 7.350 -1.219 -0.826 1.00 0.00 C ATOM 90 C ALA A 7 6.109 -1.340 -1.707 1.00 0.00 C ATOM 91 O ALA A 7 5.295 -2.236 -1.547 1.00 0.00 O ATOM 92 CB ALA A 7 8.613 -1.065 -1.687 1.00 0.00 C ATOM 0 H ALA A 7 8.325 -3.064 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 7 7.183 -0.356 -0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.529 -0.167 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.486 -0.982 -1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.721 -1.936 -2.333 1.00 0.00 H new ATOM 98 N ASP A 8 5.959 -0.441 -2.634 1.00 0.00 N ATOM 99 CA ASP A 8 4.769 -0.479 -3.531 1.00 0.00 C ATOM 100 C ASP A 8 4.956 -1.519 -4.645 1.00 0.00 C ATOM 101 O ASP A 8 5.995 -2.145 -4.769 1.00 0.00 O ATOM 102 CB ASP A 8 4.638 0.947 -4.107 1.00 0.00 C ATOM 103 CG ASP A 8 5.493 1.102 -5.368 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.663 1.410 -5.236 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.953 0.919 -6.448 1.00 0.00 O ATOM 0 H ASP A 8 6.611 0.323 -2.812 1.00 0.00 H new ATOM 0 HA ASP A 8 3.867 -0.773 -2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.594 1.155 -4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.948 1.677 -3.359 1.00 0.00 H new ATOM 110 N GLU A 9 3.928 -1.721 -5.431 1.00 0.00 N ATOM 111 CA GLU A 9 3.963 -2.719 -6.552 1.00 0.00 C ATOM 112 C GLU A 9 3.953 -4.159 -6.017 1.00 0.00 C ATOM 113 O GLU A 9 3.337 -5.030 -6.590 1.00 0.00 O ATOM 114 CB GLU A 9 5.254 -2.436 -7.331 1.00 0.00 C ATOM 115 CG GLU A 9 5.062 -2.812 -8.806 1.00 0.00 C ATOM 116 CD GLU A 9 6.413 -2.832 -9.529 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.281 -3.574 -9.101 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.550 -2.116 -10.508 1.00 0.00 O ATOM 0 H GLU A 9 3.042 -1.224 -5.342 1.00 0.00 H new ATOM 0 HA GLU A 9 3.083 -2.623 -7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.518 -1.382 -7.246 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.079 -3.006 -6.905 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.587 -3.790 -8.880 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.395 -2.097 -9.287 1.00 0.00 H new ATOM 125 N LYS A 10 4.612 -4.416 -4.923 1.00 0.00 N ATOM 126 CA LYS A 10 4.641 -5.799 -4.359 1.00 0.00 C ATOM 127 C LYS A 10 3.213 -6.309 -4.174 1.00 0.00 C ATOM 128 O LYS A 10 2.500 -5.837 -3.316 1.00 0.00 O ATOM 129 CB LYS A 10 5.371 -5.652 -3.019 1.00 0.00 C ATOM 130 CG LYS A 10 6.801 -5.116 -3.244 1.00 0.00 C ATOM 131 CD LYS A 10 7.469 -5.829 -4.437 1.00 0.00 C ATOM 132 CE LYS A 10 7.321 -4.971 -5.709 1.00 0.00 C ATOM 133 NZ LYS A 10 8.416 -5.406 -6.621 1.00 0.00 N ATOM 0 H LYS A 10 5.137 -3.723 -4.389 1.00 0.00 H new ATOM 0 HA LYS A 10 5.142 -6.519 -5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.819 -4.973 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.412 -6.616 -2.512 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.767 -4.042 -3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.397 -5.267 -2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.524 -6.002 -4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.011 -6.806 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.345 -5.121 -6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.404 -3.909 -5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.300 -4.947 -7.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.334 -5.137 -6.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.379 -6.439 -6.740 1.00 0.00 H new ATOM 162 N CYS A 12 0.224 -8.623 -3.071 1.00 0.00 N ATOM 163 CA CYS A 12 -0.002 -9.496 -1.885 1.00 0.00 C ATOM 164 C CYS A 12 -1.483 -9.461 -1.475 1.00 0.00 C ATOM 165 O CYS A 12 -2.220 -8.582 -1.876 1.00 0.00 O ATOM 166 CB CYS A 12 0.905 -8.903 -0.807 1.00 0.00 C ATOM 167 SG CYS A 12 -0.017 -7.714 0.198 1.00 0.00 S ATOM 0 HA CYS A 12 0.228 -10.545 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.298 -9.698 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.761 -8.412 -1.271 1.00 0.00 H new ATOM 172 N GLU A 13 -1.923 -10.427 -0.708 1.00 0.00 N ATOM 173 CA GLU A 13 -3.363 -10.474 -0.302 1.00 0.00 C ATOM 174 C GLU A 13 -3.687 -9.475 0.819 1.00 0.00 C ATOM 175 O GLU A 13 -4.800 -8.984 0.904 1.00 0.00 O ATOM 176 CB GLU A 13 -3.592 -11.913 0.180 1.00 0.00 C ATOM 177 CG GLU A 13 -3.381 -12.882 -0.993 1.00 0.00 C ATOM 178 CD GLU A 13 -4.728 -13.400 -1.503 1.00 0.00 C ATOM 179 OE1 GLU A 13 -5.653 -12.612 -1.612 1.00 0.00 O ATOM 180 OE2 GLU A 13 -4.817 -14.579 -1.783 1.00 0.00 O ATOM 0 H GLU A 13 -1.347 -11.186 -0.345 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.011 -10.198 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.904 -12.151 0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.602 -12.019 0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.849 -12.377 -1.799 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.759 -13.719 -0.675 1.00 0.00 H new ATOM 187 N TYR A 14 -2.759 -9.186 1.696 1.00 0.00 N ATOM 188 CA TYR A 14 -3.073 -8.246 2.823 1.00 0.00 C ATOM 189 C TYR A 14 -2.131 -7.040 2.838 1.00 0.00 C ATOM 190 O TYR A 14 -0.932 -7.162 2.713 1.00 0.00 O ATOM 191 CB TYR A 14 -2.913 -9.082 4.100 1.00 0.00 C ATOM 192 CG TYR A 14 -4.131 -9.954 4.270 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.401 -10.960 3.337 1.00 0.00 C ATOM 194 CD2 TYR A 14 -4.995 -9.748 5.347 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.532 -11.761 3.473 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.135 -10.549 5.489 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.407 -11.557 4.552 1.00 0.00 C ATOM 198 OH TYR A 14 -7.535 -12.340 4.692 1.00 0.00 O ATOM 0 H TYR A 14 -1.808 -9.553 1.685 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.077 -7.832 2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.015 -9.697 4.038 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.793 -8.430 4.965 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.729 -11.117 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.785 -8.973 6.069 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.736 -12.537 2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.805 -10.391 6.321 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.027 -12.064 5.493 1.00 0.00 H new ATOM 208 N HIS A 15 -2.678 -5.866 3.009 1.00 0.00 N ATOM 209 CA HIS A 15 -1.819 -4.631 3.046 1.00 0.00 C ATOM 210 C HIS A 15 -1.016 -4.581 4.346 1.00 0.00 C ATOM 211 O HIS A 15 0.061 -4.024 4.385 1.00 0.00 O ATOM 212 CB HIS A 15 -2.724 -3.373 2.964 1.00 0.00 C ATOM 213 CG HIS A 15 -4.160 -3.698 2.642 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.035 -4.133 3.623 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.887 -3.668 1.473 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.221 -4.352 3.042 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.193 -4.085 1.731 1.00 0.00 N ATOM 0 H HIS A 15 -3.678 -5.702 3.125 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.131 -4.656 2.201 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.682 -2.840 3.914 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.331 -2.699 2.203 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.506 -3.369 0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.096 -4.702 3.569 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.961 -4.168 1.064 1.00 0.00 H new ATOM 225 N ALA A 16 -1.553 -5.136 5.408 1.00 0.00 N ATOM 226 CA ALA A 16 -0.850 -5.117 6.736 1.00 0.00 C ATOM 227 C ALA A 16 0.665 -5.265 6.574 1.00 0.00 C ATOM 228 O ALA A 16 1.427 -4.490 7.117 1.00 0.00 O ATOM 229 CB ALA A 16 -1.431 -6.309 7.507 1.00 0.00 C ATOM 0 H ALA A 16 -2.458 -5.607 5.413 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.003 -4.171 7.256 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.968 -6.366 8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.508 -6.180 7.619 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.231 -7.229 6.958 1.00 0.00 H new ATOM 235 N ASP A 17 1.112 -6.240 5.833 1.00 0.00 N ATOM 236 CA ASP A 17 2.584 -6.416 5.648 1.00 0.00 C ATOM 237 C ASP A 17 3.079 -5.611 4.431 1.00 0.00 C ATOM 238 O ASP A 17 3.695 -6.144 3.531 1.00 0.00 O ATOM 239 CB ASP A 17 2.773 -7.921 5.434 1.00 0.00 C ATOM 240 CG ASP A 17 3.716 -8.470 6.499 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.239 -8.819 7.562 1.00 0.00 O ATOM 242 OD2 ASP A 17 4.904 -8.526 6.237 1.00 0.00 O ATOM 0 H ASP A 17 0.527 -6.921 5.349 1.00 0.00 H new ATOM 0 HA ASP A 17 3.157 -6.053 6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.811 -8.431 5.487 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.179 -8.110 4.440 1.00 0.00 H new ATOM 247 N CYS A 18 2.813 -4.329 4.399 1.00 0.00 N ATOM 248 CA CYS A 18 3.265 -3.486 3.247 1.00 0.00 C ATOM 249 C CYS A 18 3.271 -2.012 3.662 1.00 0.00 C ATOM 250 O CYS A 18 2.509 -1.604 4.514 1.00 0.00 O ATOM 251 CB CYS A 18 2.230 -3.734 2.141 1.00 0.00 C ATOM 252 SG CYS A 18 2.764 -2.936 0.598 1.00 0.00 S ATOM 0 H CYS A 18 2.300 -3.827 5.124 1.00 0.00 H new ATOM 0 HA CYS A 18 4.274 -3.733 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.106 -4.805 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.259 -3.342 2.446 1.00 0.00 H new ATOM 257 N CYS A 19 4.109 -1.207 3.063 1.00 0.00 N ATOM 258 CA CYS A 19 4.136 0.244 3.434 1.00 0.00 C ATOM 259 C CYS A 19 3.058 1.025 2.669 1.00 0.00 C ATOM 260 O CYS A 19 3.004 2.238 2.726 1.00 0.00 O ATOM 261 CB CYS A 19 5.535 0.739 3.072 1.00 0.00 C ATOM 262 SG CYS A 19 6.545 0.785 4.574 1.00 0.00 S ATOM 0 H CYS A 19 4.771 -1.485 2.339 1.00 0.00 H new ATOM 0 HA CYS A 19 3.925 0.390 4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.989 0.080 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.480 1.731 2.624 1.00 0.00 H new ATOM 267 N ASN A 20 2.191 0.335 1.965 1.00 0.00 N ATOM 268 CA ASN A 20 1.101 1.021 1.206 1.00 0.00 C ATOM 269 C ASN A 20 -0.180 0.187 1.334 1.00 0.00 C ATOM 270 O ASN A 20 -0.583 -0.173 2.423 1.00 0.00 O ATOM 271 CB ASN A 20 1.567 1.079 -0.266 1.00 0.00 C ATOM 272 CG ASN A 20 3.029 1.506 -0.346 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.329 2.647 -0.632 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.955 0.626 -0.107 1.00 0.00 N ATOM 0 H ASN A 20 2.194 -0.682 1.885 1.00 0.00 H new ATOM 0 HA ASN A 20 0.898 2.024 1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.441 0.102 -0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.946 1.780 -0.823 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.938 0.893 -0.159 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.699 -0.332 0.133 1.00 0.00 H new ATOM 281 N CYS A 21 -0.817 -0.147 0.243 1.00 0.00 N ATOM 282 CA CYS A 21 -2.056 -0.973 0.325 1.00 0.00 C ATOM 283 C CYS A 21 -2.067 -2.018 -0.793 1.00 0.00 C ATOM 284 O CYS A 21 -1.935 -1.696 -1.954 1.00 0.00 O ATOM 285 CB CYS A 21 -3.212 0.017 0.164 1.00 0.00 C ATOM 286 SG CYS A 21 -3.514 0.847 1.747 1.00 0.00 S ATOM 0 H CYS A 21 -0.533 0.116 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.128 -1.520 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.973 0.751 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.111 -0.506 -0.163 1.00 0.00 H new ATOM 291 N CYS A 22 -2.219 -3.270 -0.456 1.00 0.00 N ATOM 292 CA CYS A 22 -2.239 -4.325 -1.515 1.00 0.00 C ATOM 293 C CYS A 22 -3.609 -4.348 -2.179 1.00 0.00 C ATOM 294 O CYS A 22 -4.617 -4.567 -1.534 1.00 0.00 O ATOM 295 CB CYS A 22 -1.980 -5.648 -0.800 1.00 0.00 C ATOM 296 SG CYS A 22 -0.243 -6.103 -0.997 1.00 0.00 S ATOM 0 H CYS A 22 -2.330 -3.609 0.500 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.492 -4.141 -2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.226 -5.557 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.621 -6.428 -1.211 1.00 0.00 H new ATOM 301 N LEU A 23 -3.649 -4.115 -3.460 1.00 0.00 N ATOM 302 CA LEU A 23 -4.952 -4.112 -4.180 1.00 0.00 C ATOM 303 C LEU A 23 -4.951 -5.191 -5.268 1.00 0.00 C ATOM 304 O LEU A 23 -4.139 -6.092 -5.221 1.00 0.00 O ATOM 305 CB LEU A 23 -5.059 -2.699 -4.765 1.00 0.00 C ATOM 306 CG LEU A 23 -6.445 -2.115 -4.468 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.467 -1.557 -3.043 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.749 -0.986 -5.458 1.00 0.00 C ATOM 0 H LEU A 23 -2.833 -3.926 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.803 -4.340 -3.538 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.286 -2.060 -4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.890 -2.728 -5.841 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.196 -2.898 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.452 -1.141 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.250 -2.357 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.714 -0.774 -2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.735 -0.572 -5.246 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.997 -0.203 -5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.732 -1.379 -6.475 1.00 0.00 H new ATOM 320 N SER A 24 -5.864 -5.099 -6.224 1.00 0.00 N ATOM 321 CA SER A 24 -5.979 -6.106 -7.349 1.00 0.00 C ATOM 322 C SER A 24 -4.793 -7.074 -7.398 1.00 0.00 C ATOM 323 O SER A 24 -4.949 -8.273 -7.243 1.00 0.00 O ATOM 324 CB SER A 24 -6.038 -5.261 -8.629 1.00 0.00 C ATOM 325 OG SER A 24 -7.401 -5.129 -9.033 1.00 0.00 O ATOM 0 H SER A 24 -6.552 -4.347 -6.272 1.00 0.00 H new ATOM 0 HA SER A 24 -6.857 -6.737 -7.216 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.600 -4.278 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.454 -5.733 -9.420 1.00 0.00 H new ATOM 0 HG SER A 24 -7.449 -4.589 -9.849 1.00 0.00 H new ATOM 331 N GLY A 25 -3.612 -6.567 -7.606 1.00 0.00 N ATOM 332 CA GLY A 25 -2.421 -7.456 -7.660 1.00 0.00 C ATOM 333 C GLY A 25 -1.149 -6.631 -7.512 1.00 0.00 C ATOM 334 O GLY A 25 -0.241 -6.759 -8.307 1.00 0.00 O ATOM 0 H GLY A 25 -3.420 -5.574 -7.741 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.476 -8.200 -6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.404 -7.999 -8.605 1.00 0.00 H new ATOM 338 N ILE A 26 -1.073 -5.780 -6.510 1.00 0.00 N ATOM 339 CA ILE A 26 0.157 -4.936 -6.328 1.00 0.00 C ATOM 340 C ILE A 26 0.022 -4.036 -5.088 1.00 0.00 C ATOM 341 O ILE A 26 -1.059 -3.574 -4.757 1.00 0.00 O ATOM 342 CB ILE A 26 0.240 -4.093 -7.626 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.449 -4.530 -8.457 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.378 -2.599 -7.313 1.00 0.00 C ATOM 345 CD1 ILE A 26 1.143 -4.355 -9.946 1.00 0.00 C ATOM 0 H ILE A 26 -1.805 -5.634 -5.815 1.00 0.00 H new ATOM 0 HA ILE A 26 1.055 -5.533 -6.168 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.683 -4.255 -8.183 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.323 -3.939 -8.184 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.690 -5.572 -8.246 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.434 -2.036 -8.245 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.487 -2.266 -6.739 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.285 -2.431 -6.733 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.006 -4.667 -10.534 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.281 -4.966 -10.215 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.924 -3.307 -10.152 1.00 0.00 H new ATOM 357 N CYS A 27 1.110 -3.774 -4.412 1.00 0.00 N ATOM 358 CA CYS A 27 1.055 -2.882 -3.208 1.00 0.00 C ATOM 359 C CYS A 27 1.018 -1.420 -3.673 1.00 0.00 C ATOM 360 O CYS A 27 2.017 -0.873 -4.080 1.00 0.00 O ATOM 361 CB CYS A 27 2.333 -3.164 -2.401 1.00 0.00 C ATOM 362 SG CYS A 27 1.905 -4.035 -0.865 1.00 0.00 S ATOM 0 H CYS A 27 2.036 -4.137 -4.639 1.00 0.00 H new ATOM 0 HA CYS A 27 0.170 -3.065 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.023 -3.766 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.843 -2.229 -2.170 1.00 0.00 H new ATOM 367 N ALA A 28 -0.125 -0.792 -3.634 1.00 0.00 N ATOM 368 CA ALA A 28 -0.218 0.626 -4.095 1.00 0.00 C ATOM 369 C ALA A 28 -0.791 1.528 -2.993 1.00 0.00 C ATOM 370 O ALA A 28 -1.316 1.041 -2.014 1.00 0.00 O ATOM 371 CB ALA A 28 -1.171 0.575 -5.291 1.00 0.00 C ATOM 0 H ALA A 28 -1.000 -1.198 -3.303 1.00 0.00 H new ATOM 0 HA ALA A 28 0.758 1.039 -4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.300 1.578 -5.697 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.756 -0.077 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.138 0.187 -4.970 1.00 0.00 H new ATOM 392 N SER A 30 -3.362 4.585 -1.430 1.00 0.00 N ATOM 393 CA SER A 30 -4.859 4.713 -1.504 1.00 0.00 C ATOM 394 C SER A 30 -5.368 5.849 -0.612 1.00 0.00 C ATOM 395 O SER A 30 -6.453 5.770 -0.069 1.00 0.00 O ATOM 396 CB SER A 30 -5.403 3.362 -1.023 1.00 0.00 C ATOM 397 OG SER A 30 -4.469 2.741 -0.139 1.00 0.00 O ATOM 0 HA SER A 30 -5.189 4.953 -2.515 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.356 3.506 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.593 2.713 -1.878 1.00 0.00 H new ATOM 0 HG SER A 30 -4.908 2.004 0.336 1.00 0.00 H new ATOM 403 N THR A 31 -4.602 6.903 -0.457 1.00 0.00 N ATOM 404 CA THR A 31 -5.050 8.045 0.400 1.00 0.00 C ATOM 405 C THR A 31 -5.669 9.142 -0.480 1.00 0.00 C ATOM 406 O THR A 31 -5.019 10.095 -0.865 1.00 0.00 O ATOM 407 CB THR A 31 -3.782 8.542 1.106 1.00 0.00 C ATOM 408 OG1 THR A 31 -2.651 8.319 0.271 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.598 7.780 2.424 1.00 0.00 C ATOM 0 H THR A 31 -3.685 7.021 -0.888 1.00 0.00 H new ATOM 0 HA THR A 31 -5.813 7.755 1.123 1.00 0.00 H new ATOM 0 HB THR A 31 -3.878 9.608 1.310 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.842 8.639 0.723 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.697 8.133 2.926 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.462 7.951 3.067 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.504 6.714 2.218 1.00 0.00 H new ATOM 417 N ASN A 32 -6.927 9.000 -0.807 1.00 0.00 N ATOM 418 CA ASN A 32 -7.612 10.019 -1.671 1.00 0.00 C ATOM 419 C ASN A 32 -9.118 9.765 -1.686 1.00 0.00 C ATOM 420 O ASN A 32 -9.913 10.615 -1.347 1.00 0.00 O ATOM 421 CB ASN A 32 -7.039 9.794 -3.072 1.00 0.00 C ATOM 422 CG ASN A 32 -6.885 11.138 -3.780 1.00 0.00 C ATOM 423 OD1 ASN A 32 -7.820 11.911 -3.846 1.00 0.00 O ATOM 424 ND2 ASN A 32 -5.740 11.462 -4.303 1.00 0.00 N ATOM 0 H ASN A 32 -7.515 8.220 -0.514 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.453 11.036 -1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -6.073 9.293 -3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.698 9.142 -3.646 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.628 12.363 -4.767 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.953 10.815 -4.249 1.00 0.00 H new ATOM 431 N TRP A 33 -9.504 8.592 -2.088 1.00 0.00 N ATOM 432 CA TRP A 33 -10.951 8.233 -2.142 1.00 0.00 C ATOM 433 C TRP A 33 -11.426 7.791 -0.745 1.00 0.00 C ATOM 434 O TRP A 33 -11.303 8.527 0.218 1.00 0.00 O ATOM 435 CB TRP A 33 -11.042 7.088 -3.177 1.00 0.00 C ATOM 436 CG TRP A 33 -10.038 5.999 -2.894 1.00 0.00 C ATOM 437 CD1 TRP A 33 -9.474 5.737 -1.692 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.479 5.019 -3.822 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.602 4.681 -1.828 1.00 0.00 N ATOM 440 CE2 TRP A 33 -8.574 4.196 -3.121 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.671 4.772 -5.194 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -7.880 3.161 -3.755 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -8.977 3.734 -5.833 1.00 0.00 C ATOM 444 CH2 TRP A 33 -8.083 2.931 -5.114 1.00 0.00 C ATOM 0 H TRP A 33 -8.870 7.851 -2.388 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.590 9.067 -2.432 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -12.048 6.667 -3.167 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -10.874 7.487 -4.177 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.676 6.270 -0.775 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.043 4.301 -1.064 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -10.357 5.386 -5.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.192 2.545 -3.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -9.133 3.553 -6.886 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.551 2.134 -5.613 1.00 0.00 H new ATOM 455 N ILE A 34 -11.930 6.591 -0.617 1.00 0.00 N ATOM 456 CA ILE A 34 -12.373 6.100 0.718 1.00 0.00 C ATOM 457 C ILE A 34 -11.201 5.361 1.382 1.00 0.00 C ATOM 458 O ILE A 34 -10.068 5.799 1.302 1.00 0.00 O ATOM 459 CB ILE A 34 -13.566 5.162 0.442 1.00 0.00 C ATOM 460 CG1 ILE A 34 -13.136 4.005 -0.467 1.00 0.00 C ATOM 461 CG2 ILE A 34 -14.686 5.941 -0.253 1.00 0.00 C ATOM 462 CD1 ILE A 34 -14.074 2.815 -0.256 1.00 0.00 C ATOM 0 H ILE A 34 -12.053 5.929 -1.383 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.675 6.899 1.395 1.00 0.00 H new ATOM 0 HB ILE A 34 -13.919 4.765 1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -13.160 4.320 -1.510 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -12.109 3.716 -0.245 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -15.527 5.275 -0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -15.012 6.760 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -14.318 6.344 -1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -13.769 1.992 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -14.028 2.495 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -15.095 3.109 -0.500 1.00 0.00 H new ATOM 474 N LEU A 35 -11.445 4.247 2.021 1.00 0.00 N ATOM 475 CA LEU A 35 -10.324 3.492 2.675 1.00 0.00 C ATOM 476 C LEU A 35 -10.826 2.164 3.250 1.00 0.00 C ATOM 477 O LEU A 35 -11.750 2.147 4.035 1.00 0.00 O ATOM 478 CB LEU A 35 -9.825 4.405 3.802 1.00 0.00 C ATOM 479 CG LEU A 35 -8.297 4.345 3.877 1.00 0.00 C ATOM 480 CD1 LEU A 35 -7.784 5.525 4.700 1.00 0.00 C ATOM 481 CD2 LEU A 35 -7.872 3.038 4.546 1.00 0.00 C ATOM 0 H LEU A 35 -12.368 3.824 2.121 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.535 3.248 1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -10.150 5.430 3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.258 4.095 4.753 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.880 4.392 2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.696 5.485 4.755 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.089 6.458 4.227 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.200 5.475 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.784 2.994 4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.288 2.993 5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.241 2.194 3.963 1.00 0.00 H new ATOM 493 N PRO A 36 -10.196 1.091 2.838 1.00 0.00 N ATOM 494 CA PRO A 36 -10.584 -0.256 3.334 1.00 0.00 C ATOM 495 C PRO A 36 -10.054 -0.478 4.760 1.00 0.00 C ATOM 496 O PRO A 36 -10.778 -0.922 5.631 1.00 0.00 O ATOM 497 CB PRO A 36 -9.918 -1.211 2.347 1.00 0.00 C ATOM 498 CG PRO A 36 -8.760 -0.449 1.778 1.00 0.00 C ATOM 499 CD PRO A 36 -9.084 1.024 1.876 1.00 0.00 C ATOM 0 HA PRO A 36 -11.664 -0.397 3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.583 -2.121 2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.613 -1.514 1.563 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.846 -0.677 2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.588 -0.734 0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.224 1.598 2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.371 1.433 0.907 1.00 0.00 H new ATOM 507 N GLY A 37 -8.804 -0.168 5.001 1.00 0.00 N ATOM 508 CA GLY A 37 -8.227 -0.357 6.367 1.00 0.00 C ATOM 509 C GLY A 37 -6.792 0.170 6.403 1.00 0.00 C ATOM 510 O GLY A 37 -6.421 0.922 7.282 1.00 0.00 O ATOM 0 H GLY A 37 -8.157 0.209 4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.835 0.168 7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.243 -1.413 6.635 1.00 0.00 H new ATOM 514 N CYS A 38 -5.975 -0.226 5.460 1.00 0.00 N ATOM 515 CA CYS A 38 -4.554 0.251 5.447 1.00 0.00 C ATOM 516 C CYS A 38 -4.503 1.739 5.082 1.00 0.00 C ATOM 517 O CYS A 38 -5.015 2.152 4.063 1.00 0.00 O ATOM 518 CB CYS A 38 -3.835 -0.594 4.386 1.00 0.00 C ATOM 519 SG CYS A 38 -4.674 -0.441 2.786 1.00 0.00 S ATOM 0 H CYS A 38 -6.227 -0.857 4.700 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.081 0.143 6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.799 -0.269 4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.815 -1.639 4.696 1.00 0.00 H new ATOM 524 N SER A 39 -3.889 2.546 5.908 1.00 0.00 N ATOM 525 CA SER A 39 -3.807 4.006 5.611 1.00 0.00 C ATOM 526 C SER A 39 -2.341 4.456 5.598 1.00 0.00 C ATOM 527 O SER A 39 -1.538 4.002 6.391 1.00 0.00 O ATOM 528 CB SER A 39 -4.564 4.695 6.756 1.00 0.00 C ATOM 529 OG SER A 39 -5.867 4.125 6.880 1.00 0.00 O ATOM 0 H SER A 39 -3.440 2.256 6.777 1.00 0.00 H new ATOM 0 HA SER A 39 -4.231 4.252 4.638 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.015 4.579 7.690 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.641 5.765 6.563 1.00 0.00 H new ATOM 0 HG SER A 39 -6.348 4.564 7.612 1.00 0.00 H new ATOM 535 N THR A 40 -1.987 5.345 4.710 1.00 0.00 N ATOM 536 CA THR A 40 -0.574 5.826 4.653 1.00 0.00 C ATOM 537 C THR A 40 -0.413 7.114 5.479 1.00 0.00 C ATOM 538 O THR A 40 0.448 7.930 5.209 1.00 0.00 O ATOM 539 CB THR A 40 -0.297 6.093 3.164 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.142 5.277 2.358 1.00 0.00 O ATOM 541 CG2 THR A 40 1.164 5.773 2.845 1.00 0.00 C ATOM 0 H THR A 40 -2.614 5.760 4.021 1.00 0.00 H new ATOM 0 HA THR A 40 0.124 5.099 5.068 1.00 0.00 H new ATOM 0 HB THR A 40 -0.497 7.143 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.961 5.454 1.411 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.356 5.963 1.789 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.815 6.402 3.452 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.364 4.725 3.067 1.00 0.00 H new