USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 23 ASN : amide:sc= -8.35! C(o=-8.4!,f=-10!) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.0906 X(o=-8.4,f=-8.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc=-0.00392 (180deg=-0.145) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.76! K(o=-2.8!,f=-1.4) USER MOD Single : A 38 GLN : amide:sc= -0.264 K(o=-0.26,f=-2.9!) USER MOD Single : A 40 SER OG : rot -96:sc= -0.379! USER MOD Single : A 43 TYR OH : rot 72:sc= -5.04! USER MOD Single : A 46 SER OG : rot -51:sc= 0.31 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.235 6.919 -12.490 1.00 0.00 N ATOM 64 CA ALA A 5 -2.181 5.522 -12.008 1.00 0.00 C ATOM 65 C ALA A 5 -1.975 5.561 -10.506 1.00 0.00 C ATOM 66 O ALA A 5 -0.877 5.719 -10.009 1.00 0.00 O ATOM 67 CB ALA A 5 -1.033 4.762 -12.674 1.00 0.00 C ATOM 0 HA ALA A 5 -3.108 5.006 -12.258 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.013 3.737 -12.304 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.179 4.755 -13.754 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.088 5.251 -12.439 1.00 0.00 H new ATOM 73 N CYS A 6 -3.040 5.442 -9.789 1.00 0.00 N ATOM 74 CA CYS A 6 -2.965 5.493 -8.310 1.00 0.00 C ATOM 75 C CYS A 6 -3.838 4.378 -7.742 1.00 0.00 C ATOM 76 O CYS A 6 -3.342 3.433 -7.166 1.00 0.00 O ATOM 77 CB CYS A 6 -3.492 6.848 -7.846 1.00 0.00 C ATOM 78 SG CYS A 6 -2.217 8.108 -8.090 1.00 0.00 S ATOM 0 H CYS A 6 -3.978 5.309 -10.167 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.938 5.363 -7.969 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.390 7.111 -8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.774 6.800 -6.794 1.00 0.00 H new ATOM 83 N GLY A 7 -5.126 4.439 -7.939 1.00 0.00 N ATOM 84 CA GLY A 7 -5.981 3.337 -7.437 1.00 0.00 C ATOM 85 C GLY A 7 -5.476 2.077 -8.110 1.00 0.00 C ATOM 86 O GLY A 7 -5.387 1.017 -7.521 1.00 0.00 O ATOM 0 H GLY A 7 -5.615 5.195 -8.419 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.913 3.254 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.029 3.515 -7.678 1.00 0.00 H new ATOM 90 N ARG A 8 -5.105 2.212 -9.352 1.00 0.00 N ATOM 91 CA ARG A 8 -4.563 1.061 -10.099 1.00 0.00 C ATOM 92 C ARG A 8 -3.174 0.752 -9.549 1.00 0.00 C ATOM 93 O ARG A 8 -2.779 -0.389 -9.416 1.00 0.00 O ATOM 94 CB ARG A 8 -4.475 1.426 -11.587 1.00 0.00 C ATOM 95 CG ARG A 8 -3.540 0.460 -12.319 1.00 0.00 C ATOM 96 CD ARG A 8 -4.235 -0.889 -12.486 1.00 0.00 C ATOM 97 NE ARG A 8 -5.394 -0.739 -13.411 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.653 -1.668 -14.291 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.681 -2.212 -14.971 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.884 -2.053 -14.491 1.00 0.00 N ATOM 0 H ARG A 8 -5.158 3.083 -9.881 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.206 0.188 -9.989 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.468 1.391 -12.036 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.111 2.448 -11.696 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.271 0.866 -13.294 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.614 0.337 -11.758 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.534 -1.625 -12.880 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.574 -1.258 -11.518 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.985 0.090 -13.356 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.719 -1.911 -14.815 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.883 -2.938 -15.658 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.644 -1.628 -13.960 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.086 -2.779 -15.179 1.00 0.00 H new ATOM 114 N LYS A 9 -2.436 1.774 -9.222 1.00 0.00 N ATOM 115 CA LYS A 9 -1.071 1.573 -8.671 1.00 0.00 C ATOM 116 C LYS A 9 -1.167 0.840 -7.331 1.00 0.00 C ATOM 117 O LYS A 9 -0.297 0.071 -6.973 1.00 0.00 O ATOM 118 CB LYS A 9 -0.413 2.941 -8.478 1.00 0.00 C ATOM 119 CG LYS A 9 0.863 2.805 -7.646 1.00 0.00 C ATOM 120 CD LYS A 9 2.081 3.049 -8.540 1.00 0.00 C ATOM 121 CE LYS A 9 2.704 4.401 -8.193 1.00 0.00 C ATOM 122 NZ LYS A 9 3.644 4.807 -9.276 1.00 0.00 N ATOM 0 H LYS A 9 -2.724 2.748 -9.314 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.471 0.975 -9.357 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.178 3.379 -9.448 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.108 3.619 -7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.852 3.521 -6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.917 1.811 -7.202 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.813 2.253 -8.402 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.785 3.031 -9.589 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.924 5.153 -8.073 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.233 4.336 -7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.068 5.727 -9.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.395 4.093 -9.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.126 4.885 -10.174 1.00 0.00 H new ATOM 136 N LEU A 10 -2.217 1.065 -6.587 1.00 0.00 N ATOM 137 CA LEU A 10 -2.358 0.376 -5.284 1.00 0.00 C ATOM 138 C LEU A 10 -2.514 -1.122 -5.523 1.00 0.00 C ATOM 139 O LEU A 10 -1.914 -1.935 -4.849 1.00 0.00 O ATOM 140 CB LEU A 10 -3.594 0.917 -4.566 1.00 0.00 C ATOM 141 CG LEU A 10 -3.210 2.139 -3.734 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.006 1.800 -2.857 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.847 3.294 -4.667 1.00 0.00 C ATOM 0 H LEU A 10 -2.980 1.697 -6.830 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.475 0.553 -4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.361 1.186 -5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.020 0.146 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.051 2.428 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.732 2.672 -2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.261 0.974 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.166 1.512 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.573 4.167 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.006 3.003 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.703 3.537 -5.296 1.00 0.00 H new ATOM 155 N ILE A 11 -3.306 -1.500 -6.485 1.00 0.00 N ATOM 156 CA ILE A 11 -3.477 -2.943 -6.765 1.00 0.00 C ATOM 157 C ILE A 11 -2.309 -3.412 -7.625 1.00 0.00 C ATOM 158 O ILE A 11 -1.985 -4.580 -7.669 1.00 0.00 O ATOM 159 CB ILE A 11 -4.787 -3.159 -7.520 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.821 -4.580 -8.074 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.870 -2.165 -8.677 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.574 -5.576 -6.941 1.00 0.00 C ATOM 0 H ILE A 11 -3.839 -0.871 -7.086 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.503 -3.507 -5.833 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.629 -3.009 -6.845 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.786 -4.776 -8.541 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.063 -4.698 -8.848 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.804 -2.315 -9.219 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.837 -1.148 -8.286 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.029 -2.322 -9.352 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.598 -6.591 -7.337 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.598 -5.384 -6.494 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.349 -5.464 -6.183 1.00 0.00 H new ATOM 174 N SER A 12 -1.672 -2.503 -8.309 1.00 0.00 N ATOM 175 CA SER A 12 -0.522 -2.890 -9.169 1.00 0.00 C ATOM 176 C SER A 12 0.685 -3.218 -8.291 1.00 0.00 C ATOM 177 O SER A 12 1.249 -4.291 -8.372 1.00 0.00 O ATOM 178 CB SER A 12 -0.172 -1.731 -10.101 1.00 0.00 C ATOM 179 OG SER A 12 0.751 -2.180 -11.084 1.00 0.00 O ATOM 0 H SER A 12 -1.899 -1.509 -8.309 1.00 0.00 H new ATOM 0 HA SER A 12 -0.790 -3.766 -9.760 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.074 -1.350 -10.580 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.259 -0.908 -9.531 1.00 0.00 H new ATOM 0 HG SER A 12 0.976 -1.439 -11.684 1.00 0.00 H new ATOM 185 N LEU A 13 1.094 -2.306 -7.454 1.00 0.00 N ATOM 186 CA LEU A 13 2.264 -2.582 -6.590 1.00 0.00 C ATOM 187 C LEU A 13 1.953 -3.764 -5.669 1.00 0.00 C ATOM 188 O LEU A 13 2.819 -4.557 -5.358 1.00 0.00 O ATOM 189 CB LEU A 13 2.622 -1.318 -5.792 1.00 0.00 C ATOM 190 CG LEU A 13 1.984 -1.332 -4.399 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.606 -0.226 -3.544 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.482 -1.087 -4.526 1.00 0.00 C ATOM 0 H LEU A 13 0.668 -1.387 -7.334 1.00 0.00 H new ATOM 0 HA LEU A 13 3.127 -2.850 -7.200 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.705 -1.242 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.287 -0.436 -6.337 1.00 0.00 H new ATOM 0 HG LEU A 13 2.158 -2.300 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.153 -0.234 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.679 -0.395 -3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.429 0.741 -4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.027 -1.097 -3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.310 -0.118 -4.995 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.036 -1.871 -5.138 1.00 0.00 H new ATOM 204 N VAL A 14 0.729 -3.903 -5.228 1.00 0.00 N ATOM 205 CA VAL A 14 0.420 -5.054 -4.339 1.00 0.00 C ATOM 206 C VAL A 14 0.280 -6.317 -5.175 1.00 0.00 C ATOM 207 O VAL A 14 0.603 -7.398 -4.725 1.00 0.00 O ATOM 208 CB VAL A 14 -0.862 -4.822 -3.547 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.699 -3.601 -2.654 1.00 0.00 C ATOM 210 CG2 VAL A 14 -2.033 -4.623 -4.493 1.00 0.00 C ATOM 0 H VAL A 14 -0.052 -3.282 -5.441 1.00 0.00 H new ATOM 0 HA VAL A 14 1.240 -5.163 -3.629 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.060 -5.696 -2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.617 -3.438 -2.089 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.128 -3.763 -1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.491 -2.725 -3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.943 -4.458 -3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.844 -3.758 -5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.153 -5.510 -5.115 1.00 0.00 H new ATOM 220 N MET A 15 -0.174 -6.214 -6.394 1.00 0.00 N ATOM 221 CA MET A 15 -0.287 -7.439 -7.209 1.00 0.00 C ATOM 222 C MET A 15 1.060 -8.153 -7.171 1.00 0.00 C ATOM 223 O MET A 15 1.154 -9.349 -7.364 1.00 0.00 O ATOM 224 CB MET A 15 -0.668 -7.076 -8.645 1.00 0.00 C ATOM 225 CG MET A 15 0.549 -6.529 -9.388 1.00 0.00 C ATOM 226 SD MET A 15 1.027 -7.685 -10.696 1.00 0.00 S ATOM 227 CE MET A 15 2.292 -6.646 -11.466 1.00 0.00 C ATOM 0 H MET A 15 -0.465 -5.348 -6.848 1.00 0.00 H new ATOM 0 HA MET A 15 -1.064 -8.094 -6.814 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.054 -7.955 -9.161 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.466 -6.333 -8.641 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.319 -5.554 -9.816 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.377 -6.385 -8.694 1.00 0.00 H new ATOM 0 HE1 MET A 15 2.729 -7.173 -12.314 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.839 -5.717 -11.811 1.00 0.00 H new ATOM 0 HE3 MET A 15 3.071 -6.421 -10.738 1.00 0.00 H new ATOM 237 N ALA A 16 2.105 -7.421 -6.894 1.00 0.00 N ATOM 238 CA ALA A 16 3.451 -8.044 -6.808 1.00 0.00 C ATOM 239 C ALA A 16 3.734 -8.391 -5.345 1.00 0.00 C ATOM 240 O ALA A 16 4.542 -9.245 -5.043 1.00 0.00 O ATOM 241 CB ALA A 16 4.507 -7.059 -7.315 1.00 0.00 C ATOM 0 H ALA A 16 2.081 -6.416 -6.724 1.00 0.00 H new ATOM 0 HA ALA A 16 3.484 -8.946 -7.420 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.493 -7.518 -7.251 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.294 -6.799 -8.352 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.486 -6.157 -6.704 1.00 0.00 H new ATOM 247 N VAL A 17 3.069 -7.729 -4.431 1.00 0.00 N ATOM 248 CA VAL A 17 3.296 -8.015 -2.989 1.00 0.00 C ATOM 249 C VAL A 17 2.303 -9.088 -2.527 1.00 0.00 C ATOM 250 O VAL A 17 2.626 -9.950 -1.734 1.00 0.00 O ATOM 251 CB VAL A 17 3.110 -6.727 -2.167 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.607 -5.517 -2.965 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.632 -6.524 -1.819 1.00 0.00 C ATOM 0 H VAL A 17 2.379 -7.003 -4.625 1.00 0.00 H new ATOM 0 HA VAL A 17 4.313 -8.378 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 17 3.687 -6.822 -1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.471 -4.611 -2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.664 -5.644 -3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.040 -5.435 -3.892 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.517 -5.609 -1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.049 -6.446 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.276 -7.372 -1.234 1.00 0.00 H new ATOM 263 N CYS A 18 1.096 -9.038 -3.023 1.00 0.00 N ATOM 264 CA CYS A 18 0.076 -10.048 -2.624 1.00 0.00 C ATOM 265 C CYS A 18 -0.012 -11.124 -3.706 1.00 0.00 C ATOM 266 O CYS A 18 -0.342 -12.262 -3.439 1.00 0.00 O ATOM 267 CB CYS A 18 -1.283 -9.361 -2.467 1.00 0.00 C ATOM 268 SG CYS A 18 -1.054 -7.778 -1.618 1.00 0.00 S ATOM 0 H CYS A 18 0.772 -8.338 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 18 0.359 -10.507 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.738 -9.201 -3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.962 -9.997 -1.899 1.00 0.00 H new ATOM 273 N GLY A 19 0.281 -10.772 -4.929 1.00 0.00 N ATOM 274 CA GLY A 19 0.215 -11.774 -6.030 1.00 0.00 C ATOM 275 C GLY A 19 -1.216 -12.289 -6.152 1.00 0.00 C ATOM 276 O GLY A 19 -1.456 -13.477 -6.236 1.00 0.00 O ATOM 0 H GLY A 19 0.563 -9.834 -5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.533 -11.322 -6.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.896 -12.601 -5.827 1.00 0.00 H new ATOM 280 N ASP A 20 -2.172 -11.402 -6.154 1.00 0.00 N ATOM 281 CA ASP A 20 -3.591 -11.839 -6.261 1.00 0.00 C ATOM 282 C ASP A 20 -3.885 -12.863 -5.167 1.00 0.00 C ATOM 283 O ASP A 20 -4.681 -13.765 -5.340 1.00 0.00 O ATOM 284 CB ASP A 20 -3.832 -12.471 -7.635 1.00 0.00 C ATOM 285 CG ASP A 20 -3.996 -11.368 -8.683 1.00 0.00 C ATOM 286 OD1 ASP A 20 -3.411 -10.313 -8.500 1.00 0.00 O ATOM 287 OD2 ASP A 20 -4.702 -11.599 -9.651 1.00 0.00 O ATOM 0 H ASP A 20 -2.032 -10.394 -6.086 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.249 -10.978 -6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.996 -13.118 -7.901 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.724 -13.097 -7.608 1.00 0.00 H new ATOM 292 N LEU A 21 -3.245 -12.729 -4.039 1.00 0.00 N ATOM 293 CA LEU A 21 -3.480 -13.690 -2.927 1.00 0.00 C ATOM 294 C LEU A 21 -4.421 -13.055 -1.901 1.00 0.00 C ATOM 295 O LEU A 21 -5.431 -13.625 -1.537 1.00 0.00 O ATOM 296 CB LEU A 21 -2.144 -14.027 -2.262 1.00 0.00 C ATOM 297 CG LEU A 21 -2.324 -15.214 -1.313 1.00 0.00 C ATOM 298 CD1 LEU A 21 -3.124 -14.771 -0.087 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.076 -16.337 -2.033 1.00 0.00 C ATOM 0 H LEU A 21 -2.568 -11.993 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.932 -14.603 -3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.399 -14.266 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.773 -13.162 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.345 -15.576 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.252 -15.617 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.589 -13.973 0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.102 -14.407 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.204 -17.182 -1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.054 -15.975 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.506 -16.655 -2.906 1.00 0.00 H new ATOM 311 N CYS A 22 -4.101 -11.879 -1.436 1.00 0.00 N ATOM 312 CA CYS A 22 -4.980 -11.212 -0.440 1.00 0.00 C ATOM 313 C CYS A 22 -6.235 -10.689 -1.160 1.00 0.00 C ATOM 314 O CYS A 22 -7.068 -11.468 -1.576 1.00 0.00 O ATOM 315 CB CYS A 22 -4.200 -10.077 0.233 1.00 0.00 C ATOM 316 SG CYS A 22 -3.579 -10.658 1.835 1.00 0.00 S ATOM 0 H CYS A 22 -3.269 -11.353 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.295 -11.912 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.371 -9.762 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.843 -9.208 0.371 1.00 0.00 H new ATOM 321 N ASN A 23 -6.385 -9.396 -1.334 1.00 0.00 N ATOM 322 CA ASN A 23 -7.578 -8.882 -2.037 1.00 0.00 C ATOM 323 C ASN A 23 -7.610 -7.347 -1.986 1.00 0.00 C ATOM 324 O ASN A 23 -7.613 -6.762 -0.925 1.00 0.00 O ATOM 325 CB ASN A 23 -8.838 -9.432 -1.378 1.00 0.00 C ATOM 326 CG ASN A 23 -8.849 -9.137 0.127 1.00 0.00 C ATOM 327 OD1 ASN A 23 -8.775 -8.001 0.544 1.00 0.00 O ATOM 328 ND2 ASN A 23 -8.968 -10.125 0.967 1.00 0.00 N ATOM 0 H ASN A 23 -5.727 -8.685 -1.016 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.534 -9.203 -3.078 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.718 -8.990 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.897 -10.508 -1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.999 -9.941 1.970 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.031 -11.083 0.622 1.00 0.00 H new ATOM 335 N PRO A 24 -7.656 -6.737 -3.136 1.00 0.00 N ATOM 336 CA PRO A 24 -7.723 -5.275 -3.244 1.00 0.00 C ATOM 337 C PRO A 24 -9.179 -4.834 -3.073 1.00 0.00 C ATOM 338 O PRO A 24 -9.715 -4.076 -3.860 1.00 0.00 O ATOM 339 CB PRO A 24 -7.207 -4.999 -4.656 1.00 0.00 C ATOM 340 CG PRO A 24 -7.397 -6.312 -5.458 1.00 0.00 C ATOM 341 CD PRO A 24 -7.633 -7.434 -4.433 1.00 0.00 C ATOM 0 HA PRO A 24 -7.145 -4.738 -2.492 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.758 -4.179 -5.117 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.157 -4.705 -4.635 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.243 -6.228 -6.140 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.517 -6.524 -6.066 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.571 -7.956 -4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.840 -8.181 -4.470 1.00 0.00 H new ATOM 349 N GLN A 25 -9.820 -5.329 -2.050 1.00 0.00 N ATOM 350 CA GLN A 25 -11.239 -4.992 -1.792 1.00 0.00 C ATOM 351 C GLN A 25 -11.403 -3.482 -1.607 1.00 0.00 C ATOM 352 O GLN A 25 -10.648 -2.845 -0.902 1.00 0.00 O ATOM 353 CB GLN A 25 -11.677 -5.719 -0.522 1.00 0.00 C ATOM 354 CG GLN A 25 -11.381 -7.214 -0.657 1.00 0.00 C ATOM 355 CD GLN A 25 -11.916 -7.952 0.573 1.00 0.00 C ATOM 356 OE1 GLN A 25 -12.797 -8.780 0.464 1.00 0.00 O ATOM 357 NE2 GLN A 25 -11.414 -7.683 1.748 1.00 0.00 N ATOM 0 H GLN A 25 -9.406 -5.967 -1.370 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.853 -5.300 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.152 -5.311 0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.742 -5.563 -0.351 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.845 -7.608 -1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.307 -7.376 -0.753 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.674 -6.987 1.839 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.762 -8.169 2.575 1.00 0.00 H new ATOM 366 N GLU A 26 -12.394 -2.910 -2.238 1.00 0.00 N ATOM 367 CA GLU A 26 -12.624 -1.444 -2.105 1.00 0.00 C ATOM 368 C GLU A 26 -11.289 -0.702 -2.169 1.00 0.00 C ATOM 369 O GLU A 26 -10.736 -0.307 -1.161 1.00 0.00 O ATOM 370 CB GLU A 26 -13.309 -1.151 -0.768 1.00 0.00 C ATOM 371 CG GLU A 26 -14.489 -0.206 -1.000 1.00 0.00 C ATOM 372 CD GLU A 26 -14.955 0.369 0.339 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.533 -0.147 1.361 1.00 0.00 O ATOM 374 OE2 GLU A 26 -15.726 1.314 0.321 1.00 0.00 O ATOM 0 H GLU A 26 -13.056 -3.398 -2.842 1.00 0.00 H new ATOM 0 HA GLU A 26 -13.262 -1.106 -2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.656 -2.079 -0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.599 -0.701 -0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.196 0.601 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.307 -0.741 -1.482 1.00 0.00 H new ATOM 381 N GLY A 27 -10.769 -0.508 -3.348 1.00 0.00 N ATOM 382 CA GLY A 27 -9.473 0.213 -3.481 1.00 0.00 C ATOM 383 C GLY A 27 -9.740 1.693 -3.759 1.00 0.00 C ATOM 384 O GLY A 27 -8.858 2.430 -4.154 1.00 0.00 O ATOM 0 H GLY A 27 -11.186 -0.818 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.888 0.103 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.885 -0.220 -4.290 1.00 0.00 H new ATOM 388 N LYS A 28 -10.952 2.135 -3.559 1.00 0.00 N ATOM 389 CA LYS A 28 -11.273 3.567 -3.814 1.00 0.00 C ATOM 390 C LYS A 28 -11.119 4.365 -2.520 1.00 0.00 C ATOM 391 O LYS A 28 -11.982 5.132 -2.142 1.00 0.00 O ATOM 392 CB LYS A 28 -12.712 3.687 -4.319 1.00 0.00 C ATOM 393 CG LYS A 28 -12.741 4.570 -5.568 1.00 0.00 C ATOM 394 CD LYS A 28 -11.921 5.838 -5.320 1.00 0.00 C ATOM 395 CE LYS A 28 -12.386 6.941 -6.271 1.00 0.00 C ATOM 396 NZ LYS A 28 -13.666 7.518 -5.773 1.00 0.00 N ATOM 0 H LYS A 28 -11.733 1.566 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.590 3.962 -4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.112 2.699 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.347 4.115 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.337 4.024 -6.421 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.769 4.833 -5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.037 6.162 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.861 5.634 -5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.626 7.720 -6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.522 6.537 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.827 8.443 -6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.451 6.877 -6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.615 7.637 -4.741 1.00 0.00 H new ATOM 410 N ASP A 29 -10.023 4.190 -1.840 1.00 0.00 N ATOM 411 CA ASP A 29 -9.796 4.931 -0.572 1.00 0.00 C ATOM 412 C ASP A 29 -8.336 4.767 -0.160 1.00 0.00 C ATOM 413 O ASP A 29 -7.581 5.718 -0.117 1.00 0.00 O ATOM 414 CB ASP A 29 -10.703 4.363 0.516 1.00 0.00 C ATOM 415 CG ASP A 29 -11.920 5.270 0.695 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.769 6.471 0.529 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.983 4.752 0.994 1.00 0.00 O ATOM 0 H ASP A 29 -9.268 3.560 -2.111 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.023 5.988 -0.712 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.024 3.356 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.155 4.283 1.455 1.00 0.00 H new ATOM 422 N ILE A 30 -7.924 3.562 0.129 1.00 0.00 N ATOM 423 CA ILE A 30 -6.509 3.336 0.517 1.00 0.00 C ATOM 424 C ILE A 30 -5.615 3.989 -0.531 1.00 0.00 C ATOM 425 O ILE A 30 -4.564 4.520 -0.234 1.00 0.00 O ATOM 426 CB ILE A 30 -6.231 1.833 0.570 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.095 1.104 -0.464 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.553 1.301 1.966 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.300 -0.051 -1.075 1.00 0.00 C ATOM 0 H ILE A 30 -8.509 2.727 0.112 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.311 3.768 1.498 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.179 1.658 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.002 0.725 0.007 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.407 1.797 -1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.354 0.230 2.002 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.931 1.810 2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.604 1.483 2.191 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.916 -0.568 -1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.406 0.340 -1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.010 -0.749 -0.289 1.00 0.00 H new ATOM 441 N ALA A 31 -6.044 3.954 -1.756 1.00 0.00 N ATOM 442 CA ALA A 31 -5.251 4.569 -2.854 1.00 0.00 C ATOM 443 C ALA A 31 -5.347 6.093 -2.766 1.00 0.00 C ATOM 444 O ALA A 31 -4.722 6.808 -3.524 1.00 0.00 O ATOM 445 CB ALA A 31 -5.815 4.108 -4.197 1.00 0.00 C ATOM 0 H ALA A 31 -6.920 3.521 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.208 4.265 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.238 4.555 -5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.753 3.022 -4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.857 4.418 -4.280 1.00 0.00 H new ATOM 451 N THR A 32 -6.125 6.597 -1.848 1.00 0.00 N ATOM 452 CA THR A 32 -6.257 8.072 -1.718 1.00 0.00 C ATOM 453 C THR A 32 -5.004 8.628 -1.044 1.00 0.00 C ATOM 454 O THR A 32 -4.681 9.793 -1.164 1.00 0.00 O ATOM 455 CB THR A 32 -7.496 8.397 -0.875 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.860 9.756 -1.077 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.190 8.164 0.605 1.00 0.00 C ATOM 0 H THR A 32 -6.674 6.051 -1.184 1.00 0.00 H new ATOM 0 HA THR A 32 -6.367 8.526 -2.703 1.00 0.00 H new ATOM 0 HB THR A 32 -8.319 7.749 -1.177 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.653 9.966 -0.540 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.073 8.396 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.912 7.121 0.759 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.366 8.808 0.912 1.00 0.00 H new ATOM 465 N GLU A 33 -4.298 7.796 -0.335 1.00 0.00 N ATOM 466 CA GLU A 33 -3.064 8.259 0.357 1.00 0.00 C ATOM 467 C GLU A 33 -1.829 7.740 -0.385 1.00 0.00 C ATOM 468 O GLU A 33 -0.758 8.307 -0.294 1.00 0.00 O ATOM 469 CB GLU A 33 -3.060 7.726 1.790 1.00 0.00 C ATOM 470 CG GLU A 33 -3.226 6.205 1.770 1.00 0.00 C ATOM 471 CD GLU A 33 -3.133 5.661 3.197 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.552 6.336 4.030 1.00 0.00 O ATOM 473 OE2 GLU A 33 -3.644 4.579 3.431 1.00 0.00 O ATOM 0 H GLU A 33 -4.523 6.810 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.042 9.349 0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.127 7.994 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.868 8.183 2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.188 5.940 1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.455 5.753 1.146 1.00 0.00 H new ATOM 480 N CYS A 34 -1.965 6.662 -1.111 1.00 0.00 N ATOM 481 CA CYS A 34 -0.792 6.108 -1.845 1.00 0.00 C ATOM 482 C CYS A 34 -0.715 6.692 -3.257 1.00 0.00 C ATOM 483 O CYS A 34 0.282 6.552 -3.938 1.00 0.00 O ATOM 484 CB CYS A 34 -0.915 4.587 -1.923 1.00 0.00 C ATOM 485 SG CYS A 34 0.181 3.844 -0.690 1.00 0.00 S ATOM 0 H CYS A 34 -2.835 6.143 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 34 0.118 6.378 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.946 4.283 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.650 4.238 -2.921 1.00 0.00 H new ATOM 490 N CYS A 35 -1.744 7.357 -3.704 1.00 0.00 N ATOM 491 CA CYS A 35 -1.694 7.954 -5.069 1.00 0.00 C ATOM 492 C CYS A 35 -0.382 8.723 -5.211 1.00 0.00 C ATOM 493 O CYS A 35 0.124 8.925 -6.297 1.00 0.00 O ATOM 494 CB CYS A 35 -2.870 8.915 -5.252 1.00 0.00 C ATOM 495 SG CYS A 35 -2.806 9.637 -6.909 1.00 0.00 S ATOM 0 H CYS A 35 -2.611 7.512 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.755 7.170 -5.823 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.812 8.385 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.831 9.702 -4.499 1.00 0.00 H new ATOM 500 N GLY A 36 0.174 9.151 -4.110 1.00 0.00 N ATOM 501 CA GLY A 36 1.456 9.906 -4.154 1.00 0.00 C ATOM 502 C GLY A 36 1.670 10.611 -2.814 1.00 0.00 C ATOM 503 O GLY A 36 1.937 11.795 -2.762 1.00 0.00 O ATOM 0 H GLY A 36 -0.209 9.008 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.285 9.228 -4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.435 10.636 -4.963 1.00 0.00 H new ATOM 507 N ASN A 37 1.549 9.896 -1.727 1.00 0.00 N ATOM 508 CA ASN A 37 1.741 10.535 -0.395 1.00 0.00 C ATOM 509 C ASN A 37 2.249 9.504 0.618 1.00 0.00 C ATOM 510 O ASN A 37 3.437 9.348 0.816 1.00 0.00 O ATOM 511 CB ASN A 37 0.408 11.108 0.091 1.00 0.00 C ATOM 512 CG ASN A 37 0.533 11.518 1.560 1.00 0.00 C ATOM 513 OD1 ASN A 37 1.250 12.442 1.886 1.00 0.00 O ATOM 514 ND2 ASN A 37 -0.140 10.863 2.467 1.00 0.00 N ATOM 0 H ASN A 37 1.326 8.901 -1.705 1.00 0.00 H new ATOM 0 HA ASN A 37 2.476 11.335 -0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.128 11.969 -0.515 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.382 10.366 -0.024 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.063 11.128 3.449 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.742 10.087 2.193 1.00 0.00 H new ATOM 521 N GLN A 38 1.357 8.813 1.276 1.00 0.00 N ATOM 522 CA GLN A 38 1.790 7.811 2.292 1.00 0.00 C ATOM 523 C GLN A 38 1.648 6.389 1.742 1.00 0.00 C ATOM 524 O GLN A 38 0.696 6.062 1.062 1.00 0.00 O ATOM 525 CB GLN A 38 0.920 7.956 3.541 1.00 0.00 C ATOM 526 CG GLN A 38 1.795 7.835 4.789 1.00 0.00 C ATOM 527 CD GLN A 38 1.540 6.483 5.460 1.00 0.00 C ATOM 528 OE1 GLN A 38 0.994 5.584 4.852 1.00 0.00 O ATOM 529 NE2 GLN A 38 1.916 6.300 6.696 1.00 0.00 N ATOM 0 H GLN A 38 0.348 8.899 1.154 1.00 0.00 H new ATOM 0 HA GLN A 38 2.837 7.989 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.411 8.920 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.147 7.188 3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.847 7.927 4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.572 8.646 5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.374 7.055 7.207 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.752 5.402 7.152 1.00 0.00 H new ATOM 538 N CYS A 39 2.588 5.538 2.056 1.00 0.00 N ATOM 539 CA CYS A 39 2.528 4.124 1.583 1.00 0.00 C ATOM 540 C CYS A 39 3.383 3.262 2.516 1.00 0.00 C ATOM 541 O CYS A 39 4.119 3.772 3.337 1.00 0.00 O ATOM 542 CB CYS A 39 3.085 4.022 0.163 1.00 0.00 C ATOM 543 SG CYS A 39 1.943 4.779 -1.011 1.00 0.00 S ATOM 0 H CYS A 39 3.403 5.764 2.626 1.00 0.00 H new ATOM 0 HA CYS A 39 1.493 3.782 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.055 4.517 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.246 2.976 -0.098 1.00 0.00 H new ATOM 548 N SER A 40 3.300 1.964 2.397 1.00 0.00 N ATOM 549 CA SER A 40 4.119 1.083 3.281 1.00 0.00 C ATOM 550 C SER A 40 3.558 -0.339 3.257 1.00 0.00 C ATOM 551 O SER A 40 2.383 -0.550 3.033 1.00 0.00 O ATOM 552 CB SER A 40 4.079 1.616 4.715 1.00 0.00 C ATOM 553 OG SER A 40 2.895 2.383 4.899 1.00 0.00 O ATOM 0 H SER A 40 2.703 1.476 1.729 1.00 0.00 H new ATOM 0 HA SER A 40 5.148 1.074 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.103 0.788 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.958 2.230 4.912 1.00 0.00 H new ATOM 0 HG SER A 40 3.095 3.332 4.758 1.00 0.00 H new ATOM 559 N ASP A 41 4.389 -1.318 3.494 1.00 0.00 N ATOM 560 CA ASP A 41 3.906 -2.721 3.492 1.00 0.00 C ATOM 561 C ASP A 41 2.704 -2.836 4.429 1.00 0.00 C ATOM 562 O ASP A 41 1.713 -3.462 4.110 1.00 0.00 O ATOM 563 CB ASP A 41 5.027 -3.636 3.979 1.00 0.00 C ATOM 564 CG ASP A 41 6.357 -3.193 3.366 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.782 -2.086 3.656 1.00 0.00 O ATOM 566 OD2 ASP A 41 6.929 -3.968 2.616 1.00 0.00 O ATOM 0 H ASP A 41 5.383 -1.202 3.689 1.00 0.00 H new ATOM 0 HA ASP A 41 3.611 -3.014 2.484 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.088 -3.605 5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.813 -4.668 3.701 1.00 0.00 H new ATOM 571 N ASP A 42 2.781 -2.228 5.582 1.00 0.00 N ATOM 572 CA ASP A 42 1.638 -2.294 6.534 1.00 0.00 C ATOM 573 C ASP A 42 0.403 -1.699 5.862 1.00 0.00 C ATOM 574 O ASP A 42 -0.688 -2.223 5.963 1.00 0.00 O ATOM 575 CB ASP A 42 1.972 -1.491 7.793 1.00 0.00 C ATOM 576 CG ASP A 42 2.714 -0.212 7.402 1.00 0.00 C ATOM 577 OD1 ASP A 42 2.051 0.786 7.166 1.00 0.00 O ATOM 578 OD2 ASP A 42 3.932 -0.251 7.344 1.00 0.00 O ATOM 0 H ASP A 42 3.585 -1.690 5.904 1.00 0.00 H new ATOM 0 HA ASP A 42 1.447 -3.331 6.812 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.058 -1.243 8.332 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.586 -2.089 8.466 1.00 0.00 H new ATOM 583 N TYR A 43 0.570 -0.609 5.165 1.00 0.00 N ATOM 584 CA TYR A 43 -0.587 0.019 4.474 1.00 0.00 C ATOM 585 C TYR A 43 -1.131 -0.965 3.436 1.00 0.00 C ATOM 586 O TYR A 43 -2.317 -1.022 3.175 1.00 0.00 O ATOM 587 CB TYR A 43 -0.125 1.317 3.790 1.00 0.00 C ATOM 588 CG TYR A 43 -1.023 1.637 2.615 1.00 0.00 C ATOM 589 CD1 TYR A 43 -2.210 2.352 2.815 1.00 0.00 C ATOM 590 CD2 TYR A 43 -0.669 1.207 1.329 1.00 0.00 C ATOM 591 CE1 TYR A 43 -3.047 2.636 1.728 1.00 0.00 C ATOM 592 CE2 TYR A 43 -1.505 1.493 0.242 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.695 2.207 0.442 1.00 0.00 C ATOM 594 OH TYR A 43 -3.520 2.484 -0.628 1.00 0.00 O ATOM 0 H TYR A 43 1.461 -0.126 5.045 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.373 0.260 5.190 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.143 2.140 4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.906 1.211 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.480 2.684 3.806 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.247 0.656 1.176 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.964 3.186 1.882 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.233 1.164 -0.750 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.465 3.438 -0.845 1.00 0.00 H new ATOM 604 N ILE A 44 -0.267 -1.734 2.846 1.00 0.00 N ATOM 605 CA ILE A 44 -0.714 -2.717 1.822 1.00 0.00 C ATOM 606 C ILE A 44 -1.656 -3.734 2.478 1.00 0.00 C ATOM 607 O ILE A 44 -2.671 -4.105 1.922 1.00 0.00 O ATOM 608 CB ILE A 44 0.530 -3.406 1.220 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.644 -3.020 -0.254 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.439 -4.936 1.330 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.831 -2.073 -0.445 1.00 0.00 C ATOM 0 H ILE A 44 0.737 -1.726 3.028 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.258 -2.220 1.019 1.00 0.00 H new ATOM 0 HB ILE A 44 1.406 -3.077 1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.776 -3.913 -0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.276 -2.539 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.332 -5.386 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.362 -5.221 2.379 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.442 -5.288 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.912 -1.798 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.680 -1.175 0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.748 -2.570 -0.129 1.00 0.00 H new ATOM 623 N ARG A 45 -1.321 -4.189 3.653 1.00 0.00 N ATOM 624 CA ARG A 45 -2.189 -5.183 4.342 1.00 0.00 C ATOM 625 C ARG A 45 -3.644 -4.708 4.304 1.00 0.00 C ATOM 626 O ARG A 45 -4.540 -5.452 3.960 1.00 0.00 O ATOM 627 CB ARG A 45 -1.739 -5.328 5.796 1.00 0.00 C ATOM 628 CG ARG A 45 -0.286 -5.805 5.838 1.00 0.00 C ATOM 629 CD ARG A 45 -0.250 -7.334 5.802 1.00 0.00 C ATOM 630 NE ARG A 45 -0.411 -7.867 7.184 1.00 0.00 N ATOM 631 CZ ARG A 45 0.627 -8.318 7.834 1.00 0.00 C ATOM 632 NH1 ARG A 45 1.089 -9.512 7.580 1.00 0.00 N ATOM 633 NH2 ARG A 45 1.203 -7.576 8.739 1.00 0.00 N ATOM 0 H ARG A 45 -0.483 -3.915 4.166 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.109 -6.146 3.837 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.834 -4.374 6.314 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.381 -6.038 6.317 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.266 -5.398 4.991 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.202 -5.440 6.742 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.045 -7.712 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.693 -7.676 5.376 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.332 -7.879 7.622 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.639 -10.093 6.873 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.900 -9.864 8.088 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.842 -6.643 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.014 -7.929 9.247 1.00 0.00 H new ATOM 647 N SER A 46 -3.888 -3.478 4.664 1.00 0.00 N ATOM 648 CA SER A 46 -5.288 -2.968 4.660 1.00 0.00 C ATOM 649 C SER A 46 -5.751 -2.706 3.225 1.00 0.00 C ATOM 650 O SER A 46 -6.903 -2.407 2.982 1.00 0.00 O ATOM 651 CB SER A 46 -5.362 -1.670 5.465 1.00 0.00 C ATOM 652 OG SER A 46 -4.982 -0.580 4.636 1.00 0.00 O ATOM 0 H SER A 46 -3.180 -2.806 4.960 1.00 0.00 H new ATOM 0 HA SER A 46 -5.939 -3.717 5.111 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.374 -1.520 5.842 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.704 -1.729 6.332 1.00 0.00 H new ATOM 0 HG SER A 46 -4.127 -0.782 4.202 1.00 0.00 H new ATOM 658 N ALA A 47 -4.872 -2.828 2.269 1.00 0.00 N ATOM 659 CA ALA A 47 -5.281 -2.599 0.855 1.00 0.00 C ATOM 660 C ALA A 47 -5.428 -3.958 0.179 1.00 0.00 C ATOM 661 O ALA A 47 -6.167 -4.126 -0.768 1.00 0.00 O ATOM 662 CB ALA A 47 -4.217 -1.769 0.134 1.00 0.00 C ATOM 0 H ALA A 47 -3.892 -3.075 2.405 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.225 -2.056 0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.522 -1.605 -0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.104 -0.808 0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.266 -2.302 0.151 1.00 0.00 H new ATOM 668 N CYS A 48 -4.738 -4.931 0.693 1.00 0.00 N ATOM 669 CA CYS A 48 -4.821 -6.307 0.136 1.00 0.00 C ATOM 670 C CYS A 48 -5.655 -7.174 1.078 1.00 0.00 C ATOM 671 O CYS A 48 -6.452 -7.984 0.651 1.00 0.00 O ATOM 672 CB CYS A 48 -3.409 -6.887 0.017 1.00 0.00 C ATOM 673 SG CYS A 48 -2.860 -6.872 -1.703 1.00 0.00 S ATOM 0 H CYS A 48 -4.109 -4.831 1.489 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.287 -6.285 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.719 -6.307 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.395 -7.907 0.400 1.00 0.00 H new ATOM 678 N CYS A 49 -5.477 -7.015 2.359 1.00 0.00 N ATOM 679 CA CYS A 49 -6.260 -7.840 3.320 1.00 0.00 C ATOM 680 C CYS A 49 -6.472 -7.060 4.621 1.00 0.00 C ATOM 681 O CYS A 49 -5.877 -7.371 5.635 1.00 0.00 O ATOM 682 CB CYS A 49 -5.523 -9.159 3.623 1.00 0.00 C ATOM 683 SG CYS A 49 -3.795 -9.073 3.072 1.00 0.00 S ATOM 0 H CYS A 49 -4.826 -6.353 2.781 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.227 -8.072 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.558 -9.363 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.028 -9.986 3.124 1.00 0.00 H new ATOM 688 N PRO A 50 -7.329 -6.073 4.549 1.00 0.00 N ATOM 689 CA PRO A 50 -7.670 -5.223 5.704 1.00 0.00 C ATOM 690 C PRO A 50 -8.651 -5.948 6.629 1.00 0.00 C ATOM 691 O PRO A 50 -9.138 -6.997 6.238 1.00 0.00 O ATOM 692 CB PRO A 50 -8.326 -3.995 5.067 1.00 0.00 C ATOM 693 CG PRO A 50 -8.816 -4.433 3.669 1.00 0.00 C ATOM 694 CD PRO A 50 -8.039 -5.712 3.305 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.898 -5.443 7.712 1.00 0.00 O ATOM 0 HA PRO A 50 -6.806 -4.967 6.318 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.158 -3.640 5.676 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.615 -3.173 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.889 -4.622 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.636 -3.649 2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.711 -6.508 2.985 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.342 -5.535 2.486 1.00 0.00 H new