USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 315 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 19 LYS NZ :NH3+ -111:sc= 0.597 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot 130:sc= 0.292 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= -0.122 USER MOD Set 2.2: A 47 HIS : no HD1:sc= -0.22 K(o=-0.34,f=0.21) USER MOD Single : A 11 MET CE :methyl 164:sc= -0.623 (180deg=-1.52!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 13 HIS : no HD1:sc= -0.0941 K(o=-0.094,f=-0.62) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0703 K(o=-0.07,f=-0.58) USER MOD Single : A 20 SER OG : rot 105:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= -0.0832 K(o=-0.083,f=-1.7) USER MOD Single : A 24 ASN : amide:sc=-0.00922 K(o=-0.0092,f=-0.76) USER MOD Single : A 29 GLN : amide:sc= -6.97! C(o=-7!,f=-19!) USER MOD Single : A 40 ASN : amide:sc= -5.38! C(o=-5.4!,f=-16!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.520 -11.368 -7.448 1.00 0.00 N ATOM 88 CA CYS A 7 0.191 -11.794 -7.858 1.00 0.00 C ATOM 89 C CYS A 7 0.275 -12.994 -8.798 1.00 0.00 C ATOM 90 O CYS A 7 -0.505 -13.931 -8.686 1.00 0.00 O ATOM 91 CB CYS A 7 -0.584 -10.641 -8.497 1.00 0.00 C ATOM 92 SG CYS A 7 -2.267 -10.639 -7.879 1.00 0.00 S ATOM 0 HA CYS A 7 -0.356 -12.103 -6.967 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.100 -9.692 -8.268 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.584 -10.745 -9.582 1.00 0.00 H new ATOM 97 N ARG A 8 1.228 -12.925 -9.726 1.00 0.00 N ATOM 98 CA ARG A 8 1.420 -13.969 -10.733 1.00 0.00 C ATOM 99 C ARG A 8 1.867 -15.251 -10.083 1.00 0.00 C ATOM 100 O ARG A 8 1.433 -16.336 -10.474 1.00 0.00 O ATOM 101 CB ARG A 8 2.426 -13.523 -11.788 1.00 0.00 C ATOM 102 CG ARG A 8 2.516 -14.595 -12.877 1.00 0.00 C ATOM 103 CD ARG A 8 3.429 -14.102 -13.998 1.00 0.00 C ATOM 104 NE ARG A 8 4.795 -13.971 -13.507 1.00 0.00 N ATOM 105 CZ ARG A 8 5.735 -13.392 -14.243 1.00 0.00 C ATOM 106 NH1 ARG A 8 6.952 -13.292 -13.786 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.441 -12.922 -15.425 1.00 0.00 N ATOM 0 H ARG A 8 1.886 -12.149 -9.802 1.00 0.00 H new ATOM 0 HA ARG A 8 0.465 -14.148 -11.228 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.120 -12.571 -12.222 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.404 -13.366 -11.333 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.904 -15.523 -12.458 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.523 -14.814 -13.271 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.400 -14.800 -14.835 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.074 -13.141 -14.371 1.00 0.00 H new ATOM 0 HE ARG A 8 5.032 -14.330 -12.582 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.182 -13.659 -12.862 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.674 -12.847 -14.352 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.489 -13.000 -15.782 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.163 -12.477 -15.991 1.00 0.00 H new ATOM 121 N ALA A 9 2.767 -15.137 -9.125 1.00 0.00 N ATOM 122 CA ALA A 9 3.323 -16.290 -8.448 1.00 0.00 C ATOM 123 C ALA A 9 2.242 -17.083 -7.748 1.00 0.00 C ATOM 124 O ALA A 9 2.499 -18.182 -7.263 1.00 0.00 O ATOM 125 CB ALA A 9 4.344 -15.797 -7.436 1.00 0.00 C ATOM 0 H ALA A 9 3.132 -14.243 -8.795 1.00 0.00 H new ATOM 0 HA ALA A 9 3.794 -16.948 -9.178 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.778 -16.649 -6.912 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.132 -15.249 -7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.855 -15.139 -6.717 1.00 0.00 H new ATOM 131 N ARG A 10 1.032 -16.524 -7.648 1.00 0.00 N ATOM 132 CA ARG A 10 -0.063 -17.182 -6.959 1.00 0.00 C ATOM 133 C ARG A 10 -1.059 -17.766 -7.951 1.00 0.00 C ATOM 134 O ARG A 10 -1.912 -18.566 -7.575 1.00 0.00 O ATOM 135 CB ARG A 10 -0.763 -16.155 -6.061 1.00 0.00 C ATOM 136 CG ARG A 10 -1.824 -16.849 -5.209 1.00 0.00 C ATOM 137 CD ARG A 10 -2.354 -15.869 -4.159 1.00 0.00 C ATOM 138 NE ARG A 10 -3.166 -14.835 -4.787 1.00 0.00 N ATOM 139 CZ ARG A 10 -3.652 -13.823 -4.077 1.00 0.00 C ATOM 140 NH1 ARG A 10 -4.384 -12.911 -4.657 1.00 0.00 N ATOM 141 NH2 ARG A 10 -3.401 -13.743 -2.799 1.00 0.00 N ATOM 0 H ARG A 10 0.794 -15.613 -8.040 1.00 0.00 H new ATOM 0 HA ARG A 10 0.332 -18.002 -6.359 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.033 -15.663 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.225 -15.379 -6.672 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.641 -17.200 -5.840 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.398 -17.726 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.948 -16.406 -3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.520 -15.411 -3.627 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.364 -14.889 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.583 -12.976 -5.655 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.757 -12.134 -4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.832 -14.457 -2.345 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.774 -12.966 -2.254 1.00 0.00 H new ATOM 155 N MET A 11 -0.942 -17.366 -9.229 1.00 0.00 N ATOM 156 CA MET A 11 -1.840 -17.867 -10.279 1.00 0.00 C ATOM 157 C MET A 11 -1.053 -18.535 -11.398 1.00 0.00 C ATOM 158 O MET A 11 0.131 -18.252 -11.594 1.00 0.00 O ATOM 159 CB MET A 11 -2.702 -16.740 -10.820 1.00 0.00 C ATOM 160 CG MET A 11 -1.820 -15.555 -11.163 1.00 0.00 C ATOM 161 SD MET A 11 -2.824 -14.270 -11.940 1.00 0.00 S ATOM 162 CE MET A 11 -3.928 -13.962 -10.540 1.00 0.00 C ATOM 0 H MET A 11 -0.240 -16.703 -9.556 1.00 0.00 H new ATOM 0 HA MET A 11 -2.494 -18.619 -9.839 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.243 -17.074 -11.705 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.448 -16.450 -10.080 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.346 -15.167 -10.262 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.020 -15.865 -11.836 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.448 -13.016 -10.688 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.657 -14.769 -10.467 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.345 -13.916 -9.620 1.00 0.00 H new ATOM 172 N THR A 12 -1.723 -19.371 -12.162 1.00 0.00 N ATOM 173 CA THR A 12 -1.074 -20.010 -13.300 1.00 0.00 C ATOM 174 C THR A 12 -0.912 -19.001 -14.440 1.00 0.00 C ATOM 175 O THR A 12 -1.618 -17.993 -14.490 1.00 0.00 O ATOM 176 CB THR A 12 -1.913 -21.190 -13.781 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.269 -20.785 -13.905 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.808 -22.326 -12.767 1.00 0.00 C ATOM 0 H THR A 12 -2.701 -19.625 -12.024 1.00 0.00 H new ATOM 0 HA THR A 12 -0.092 -20.368 -12.992 1.00 0.00 H new ATOM 0 HB THR A 12 -1.548 -21.531 -14.750 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.809 -21.541 -14.216 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.406 -23.172 -13.106 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.766 -22.633 -12.671 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.177 -21.985 -11.799 1.00 0.00 H new ATOM 186 N HIS A 13 0.012 -19.284 -15.358 1.00 0.00 N ATOM 187 CA HIS A 13 0.247 -18.398 -16.498 1.00 0.00 C ATOM 188 C HIS A 13 -1.002 -18.318 -17.363 1.00 0.00 C ATOM 189 O HIS A 13 -1.354 -17.238 -17.832 1.00 0.00 O ATOM 190 CB HIS A 13 1.432 -18.898 -17.325 1.00 0.00 C ATOM 191 CG HIS A 13 1.739 -17.908 -18.418 1.00 0.00 C ATOM 192 ND1 HIS A 13 1.099 -17.938 -19.646 1.00 0.00 N ATOM 193 CD2 HIS A 13 2.622 -16.859 -18.481 1.00 0.00 C ATOM 194 CE1 HIS A 13 1.601 -16.937 -20.390 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.533 -16.246 -19.727 1.00 0.00 N ATOM 0 H HIS A 13 0.606 -20.113 -15.336 1.00 0.00 H new ATOM 0 HA HIS A 13 0.481 -17.401 -16.124 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.305 -19.031 -16.685 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.202 -19.872 -17.757 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.285 -16.555 -17.684 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.289 -16.718 -21.400 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.065 -15.442 -20.062 1.00 0.00 H new ATOM 203 N LYS A 14 -1.673 -19.437 -17.588 1.00 0.00 N ATOM 204 CA LYS A 14 -2.872 -19.437 -18.411 1.00 0.00 C ATOM 205 C LYS A 14 -3.927 -18.540 -17.793 1.00 0.00 C ATOM 206 O LYS A 14 -4.598 -17.787 -18.496 1.00 0.00 O ATOM 207 CB LYS A 14 -3.372 -20.876 -18.555 1.00 0.00 C ATOM 208 CG LYS A 14 -4.761 -20.911 -19.209 1.00 0.00 C ATOM 209 CD LYS A 14 -4.691 -20.233 -20.578 1.00 0.00 C ATOM 210 CE LYS A 14 -5.923 -20.603 -21.397 1.00 0.00 C ATOM 211 NZ LYS A 14 -5.917 -19.832 -22.670 1.00 0.00 N ATOM 0 H LYS A 14 -1.411 -20.350 -17.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.649 -19.044 -19.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.668 -21.451 -19.156 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.415 -21.350 -17.574 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.099 -21.942 -19.317 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.487 -20.402 -18.575 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.634 -19.151 -20.457 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.787 -20.543 -21.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.927 -21.673 -21.606 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.829 -20.386 -20.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.756 -20.082 -23.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.932 -18.814 -22.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.058 -20.061 -23.210 1.00 0.00 H new ATOM 225 N GLU A 15 -4.082 -18.630 -16.484 1.00 0.00 N ATOM 226 CA GLU A 15 -5.083 -17.828 -15.807 1.00 0.00 C ATOM 227 C GLU A 15 -4.704 -16.356 -15.851 1.00 0.00 C ATOM 228 O GLU A 15 -5.533 -15.499 -16.159 1.00 0.00 O ATOM 229 CB GLU A 15 -5.203 -18.291 -14.359 1.00 0.00 C ATOM 230 CG GLU A 15 -6.344 -17.539 -13.675 1.00 0.00 C ATOM 231 CD GLU A 15 -6.518 -18.043 -12.248 1.00 0.00 C ATOM 232 OE1 GLU A 15 -7.187 -17.371 -11.482 1.00 0.00 O ATOM 233 OE2 GLU A 15 -5.982 -19.095 -11.942 1.00 0.00 O ATOM 0 H GLU A 15 -3.536 -19.241 -15.877 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.041 -17.952 -16.312 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.388 -19.365 -14.324 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.267 -18.112 -13.830 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.133 -16.470 -13.669 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.269 -17.678 -14.234 1.00 0.00 H new ATOM 240 N PHE A 16 -3.450 -16.078 -15.543 1.00 0.00 N ATOM 241 CA PHE A 16 -2.962 -14.707 -15.553 1.00 0.00 C ATOM 242 C PHE A 16 -3.122 -14.073 -16.927 1.00 0.00 C ATOM 243 O PHE A 16 -3.625 -12.958 -17.037 1.00 0.00 O ATOM 244 CB PHE A 16 -1.476 -14.658 -15.167 1.00 0.00 C ATOM 245 CG PHE A 16 -0.948 -13.244 -15.337 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.577 -12.787 -16.613 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.827 -12.392 -14.233 1.00 0.00 C ATOM 248 CE1 PHE A 16 -0.094 -11.485 -16.778 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.340 -11.091 -14.401 1.00 0.00 C ATOM 250 CZ PHE A 16 0.025 -10.637 -15.672 1.00 0.00 C ATOM 0 H PHE A 16 -2.753 -16.777 -15.284 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.555 -14.151 -14.827 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.348 -14.982 -14.134 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.906 -15.347 -15.790 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.665 -13.442 -17.467 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.110 -12.739 -13.250 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.187 -11.134 -17.760 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.246 -10.436 -13.547 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.399 -9.632 -15.800 1.00 0.00 H new ATOM 260 N ASN A 17 -2.741 -14.792 -17.980 1.00 0.00 N ATOM 261 CA ASN A 17 -2.899 -14.290 -19.329 1.00 0.00 C ATOM 262 C ASN A 17 -4.370 -14.066 -19.657 1.00 0.00 C ATOM 263 O ASN A 17 -4.713 -13.079 -20.304 1.00 0.00 O ATOM 264 CB ASN A 17 -2.264 -15.260 -20.336 1.00 0.00 C ATOM 265 CG ASN A 17 -2.763 -14.976 -21.753 1.00 0.00 C ATOM 266 OD1 ASN A 17 -2.828 -13.819 -22.170 1.00 0.00 O ATOM 267 ND2 ASN A 17 -3.134 -15.971 -22.510 1.00 0.00 N ATOM 0 H ASN A 17 -2.323 -15.720 -17.919 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.388 -13.330 -19.399 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.179 -15.167 -20.302 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.504 -16.287 -20.060 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.480 -15.793 -23.453 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.078 -16.927 -22.159 1.00 0.00 H new ATOM 274 N TYR A 18 -5.237 -14.990 -19.253 1.00 0.00 N ATOM 275 CA TYR A 18 -6.653 -14.899 -19.559 1.00 0.00 C ATOM 276 C TYR A 18 -7.283 -13.652 -18.977 1.00 0.00 C ATOM 277 O TYR A 18 -7.924 -12.860 -19.670 1.00 0.00 O ATOM 278 CB TYR A 18 -7.363 -16.151 -19.036 1.00 0.00 C ATOM 279 CG TYR A 18 -8.856 -15.999 -19.221 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.617 -15.370 -18.233 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.471 -16.477 -20.381 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.996 -15.216 -18.402 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.853 -16.327 -20.552 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.615 -15.695 -19.561 1.00 0.00 C ATOM 285 OH TYR A 18 -12.975 -15.542 -19.727 1.00 0.00 O ATOM 0 H TYR A 18 -4.977 -15.813 -18.710 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.763 -14.834 -20.641 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.008 -17.033 -19.569 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.130 -16.301 -17.982 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.139 -15.002 -17.337 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.881 -16.962 -21.145 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.583 -14.728 -17.638 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.331 -16.698 -21.447 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.245 -15.929 -20.586 1.00 0.00 H new ATOM 295 N LYS A 19 -7.092 -13.499 -17.678 1.00 0.00 N ATOM 296 CA LYS A 19 -7.641 -12.378 -16.951 1.00 0.00 C ATOM 297 C LYS A 19 -7.052 -11.070 -17.450 1.00 0.00 C ATOM 298 O LYS A 19 -7.742 -10.059 -17.554 1.00 0.00 O ATOM 299 CB LYS A 19 -7.356 -12.528 -15.453 1.00 0.00 C ATOM 300 CG LYS A 19 -7.878 -13.875 -14.922 1.00 0.00 C ATOM 301 CD LYS A 19 -9.396 -13.819 -14.715 1.00 0.00 C ATOM 302 CE LYS A 19 -9.889 -15.166 -14.190 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.363 -15.102 -13.994 1.00 0.00 N ATOM 0 H LYS A 19 -6.554 -14.148 -17.104 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.718 -12.364 -17.116 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.283 -12.454 -15.275 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.827 -11.711 -14.906 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.630 -14.670 -15.625 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.385 -14.117 -13.980 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.648 -13.027 -14.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.893 -13.579 -15.655 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.637 -15.959 -14.894 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.395 -15.407 -13.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.580 -15.132 -12.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.729 -14.218 -14.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.812 -15.912 -14.467 1.00 0.00 H new ATOM 317 N SER A 20 -5.759 -11.101 -17.740 1.00 0.00 N ATOM 318 CA SER A 20 -5.082 -9.909 -18.213 1.00 0.00 C ATOM 319 C SER A 20 -5.726 -9.357 -19.484 1.00 0.00 C ATOM 320 O SER A 20 -5.944 -8.156 -19.632 1.00 0.00 O ATOM 321 CB SER A 20 -3.593 -10.174 -18.435 1.00 0.00 C ATOM 322 OG SER A 20 -2.981 -10.494 -17.195 1.00 0.00 O ATOM 0 H SER A 20 -5.167 -11.928 -17.657 1.00 0.00 H new ATOM 0 HA SER A 20 -5.184 -9.152 -17.436 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.460 -10.994 -19.141 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.117 -9.296 -18.872 1.00 0.00 H new ATOM 0 HG SER A 20 -2.801 -11.457 -17.158 1.00 0.00 H new ATOM 328 N ASN A 21 -6.069 -10.302 -20.360 1.00 0.00 N ATOM 329 CA ASN A 21 -6.747 -9.989 -21.612 1.00 0.00 C ATOM 330 C ASN A 21 -8.123 -9.389 -21.341 1.00 0.00 C ATOM 331 O ASN A 21 -8.559 -8.482 -22.050 1.00 0.00 O ATOM 332 CB ASN A 21 -6.898 -11.240 -22.480 1.00 0.00 C ATOM 333 CG ASN A 21 -7.620 -10.881 -23.776 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.529 -9.743 -24.240 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.338 -11.781 -24.389 1.00 0.00 N ATOM 0 H ASN A 21 -5.886 -11.296 -20.221 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.137 -9.261 -22.147 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.917 -11.661 -22.703 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.457 -12.004 -21.940 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.825 -11.543 -25.253 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.413 -12.723 -24.004 1.00 0.00 H new ATOM 342 N VAL A 22 -8.805 -9.893 -20.308 1.00 0.00 N ATOM 343 CA VAL A 22 -10.133 -9.403 -19.942 1.00 0.00 C ATOM 344 C VAL A 22 -10.059 -7.947 -19.494 1.00 0.00 C ATOM 345 O VAL A 22 -10.848 -7.110 -19.935 1.00 0.00 O ATOM 346 CB VAL A 22 -10.710 -10.263 -18.818 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.058 -9.687 -18.380 1.00 0.00 C ATOM 348 CG2 VAL A 22 -10.911 -11.695 -19.330 1.00 0.00 C ATOM 0 H VAL A 22 -8.456 -10.642 -19.710 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.782 -9.467 -20.815 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.024 -10.269 -17.971 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.472 -10.299 -17.578 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.919 -8.667 -18.023 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.745 -9.685 -19.226 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.323 -12.312 -18.532 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.601 -11.686 -20.174 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.953 -12.105 -19.649 1.00 0.00 H new ATOM 358 N CYS A 23 -9.099 -7.652 -18.619 1.00 0.00 N ATOM 359 CA CYS A 23 -8.914 -6.295 -18.117 1.00 0.00 C ATOM 360 C CYS A 23 -8.408 -5.393 -19.235 1.00 0.00 C ATOM 361 O CYS A 23 -8.858 -4.256 -19.347 1.00 0.00 O ATOM 362 CB CYS A 23 -7.907 -6.290 -16.963 1.00 0.00 C ATOM 363 SG CYS A 23 -8.691 -6.853 -15.425 1.00 0.00 S ATOM 0 H CYS A 23 -8.439 -8.334 -18.245 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.873 -5.923 -17.756 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.065 -6.938 -17.206 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.507 -5.285 -16.827 1.00 0.00 H new ATOM 368 N ASN A 24 -7.495 -5.859 -20.061 1.00 0.00 N ATOM 369 CA ASN A 24 -6.981 -5.045 -21.139 1.00 0.00 C ATOM 370 C ASN A 24 -8.092 -4.696 -22.104 1.00 0.00 C ATOM 371 O ASN A 24 -8.037 -3.650 -22.745 1.00 0.00 O ATOM 372 CB ASN A 24 -5.861 -5.782 -21.851 1.00 0.00 C ATOM 373 CG ASN A 24 -5.317 -4.934 -22.992 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.204 -3.713 -22.865 1.00 0.00 O ATOM 375 ND2 ASN A 24 -4.970 -5.515 -24.105 1.00 0.00 N ATOM 0 H ASN A 24 -7.095 -6.796 -20.006 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.581 -4.117 -20.729 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.062 -6.013 -21.146 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.229 -6.732 -22.238 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.602 -4.959 -24.877 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.066 -6.526 -24.204 1.00 0.00 H new ATOM 382 N GLY A 25 -9.113 -5.545 -22.222 1.00 0.00 N ATOM 383 CA GLY A 25 -10.204 -5.240 -23.129 1.00 0.00 C ATOM 384 C GLY A 25 -11.221 -4.333 -22.466 1.00 0.00 C ATOM 385 O GLY A 25 -12.308 -4.129 -23.006 1.00 0.00 O ATOM 0 H GLY A 25 -9.202 -6.425 -21.713 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.813 -4.760 -24.026 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.687 -6.164 -23.447 1.00 0.00 H new ATOM 389 N CYS A 26 -10.909 -3.833 -21.259 1.00 0.00 N ATOM 390 CA CYS A 26 -11.858 -3.013 -20.509 1.00 0.00 C ATOM 391 C CYS A 26 -11.673 -1.516 -20.717 1.00 0.00 C ATOM 392 O CYS A 26 -11.671 -0.707 -19.782 1.00 0.00 O ATOM 393 CB CYS A 26 -11.809 -3.332 -19.024 1.00 0.00 C ATOM 394 SG CYS A 26 -13.372 -2.724 -18.321 1.00 0.00 S ATOM 0 H CYS A 26 -10.015 -3.983 -20.791 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.838 -3.272 -20.909 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.700 -4.404 -18.860 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.955 -2.848 -18.550 1.00 0.00 H new ATOM 399 N GLY A 27 -11.545 -1.191 -21.977 1.00 0.00 N ATOM 400 CA GLY A 27 -11.375 0.179 -22.411 1.00 0.00 C ATOM 401 C GLY A 27 -10.297 0.964 -21.637 1.00 0.00 C ATOM 402 O GLY A 27 -9.128 0.584 -21.644 1.00 0.00 O ATOM 0 H GLY A 27 -11.555 -1.870 -22.738 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.119 0.182 -23.470 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.328 0.700 -22.312 1.00 0.00 H new ATOM 406 N ASP A 28 -10.691 2.048 -20.964 1.00 0.00 N ATOM 407 CA ASP A 28 -9.725 2.858 -20.182 1.00 0.00 C ATOM 408 C ASP A 28 -9.722 2.441 -18.696 1.00 0.00 C ATOM 409 O ASP A 28 -9.167 3.147 -17.852 1.00 0.00 O ATOM 410 CB ASP A 28 -10.081 4.329 -20.322 1.00 0.00 C ATOM 411 CG ASP A 28 -11.559 4.528 -20.019 1.00 0.00 C ATOM 412 OD1 ASP A 28 -12.361 3.790 -20.564 1.00 0.00 O ATOM 413 OD2 ASP A 28 -11.867 5.422 -19.246 1.00 0.00 O ATOM 0 H ASP A 28 -11.652 2.389 -20.938 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.722 2.686 -20.572 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.476 4.926 -19.640 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.857 4.673 -21.332 1.00 0.00 H new ATOM 418 N GLN A 29 -10.318 1.305 -18.377 1.00 0.00 N ATOM 419 CA GLN A 29 -10.348 0.827 -16.989 1.00 0.00 C ATOM 420 C GLN A 29 -9.288 -0.235 -16.784 1.00 0.00 C ATOM 421 O GLN A 29 -9.275 -0.929 -15.764 1.00 0.00 O ATOM 422 CB GLN A 29 -11.726 0.258 -16.648 1.00 0.00 C ATOM 423 CG GLN A 29 -12.817 1.283 -16.989 1.00 0.00 C ATOM 424 CD GLN A 29 -13.193 1.178 -18.467 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.539 1.774 -19.324 1.00 0.00 O ATOM 426 NE2 GLN A 29 -14.214 0.444 -18.816 1.00 0.00 N ATOM 0 H GLN A 29 -10.786 0.695 -19.047 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.144 1.669 -16.328 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.895 -0.664 -17.204 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.772 0.005 -15.589 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.696 1.110 -16.369 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.463 2.290 -16.766 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.754 -0.049 -18.105 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.471 0.363 -19.800 1.00 0.00 H new ATOM 435 N VAL A 30 -8.423 -0.387 -17.778 1.00 0.00 N ATOM 436 CA VAL A 30 -7.385 -1.395 -17.718 1.00 0.00 C ATOM 437 C VAL A 30 -6.688 -1.415 -16.378 1.00 0.00 C ATOM 438 O VAL A 30 -6.543 -2.472 -15.760 1.00 0.00 O ATOM 439 CB VAL A 30 -6.311 -1.152 -18.788 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.421 -2.413 -18.964 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.980 -0.770 -20.103 1.00 0.00 C ATOM 0 H VAL A 30 -8.423 0.174 -18.630 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.888 -2.347 -17.886 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.667 -0.332 -18.470 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.666 -2.222 -19.726 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.931 -2.648 -18.019 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.041 -3.256 -19.270 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.217 -0.597 -20.863 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.637 -1.578 -20.425 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.565 0.139 -19.963 1.00 0.00 H new ATOM 451 N ALA A 31 -6.192 -0.254 -15.923 1.00 0.00 N ATOM 452 CA ALA A 31 -5.459 -0.196 -14.683 1.00 0.00 C ATOM 453 C ALA A 31 -6.318 -0.523 -13.486 1.00 0.00 C ATOM 454 O ALA A 31 -5.886 -1.224 -12.569 1.00 0.00 O ATOM 455 CB ALA A 31 -4.718 1.143 -14.513 1.00 0.00 C ATOM 0 H ALA A 31 -6.292 0.641 -16.402 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.700 -0.976 -14.738 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.179 1.143 -13.565 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.011 1.274 -15.332 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.438 1.961 -14.521 1.00 0.00 H new ATOM 461 N ALA A 32 -7.555 -0.017 -13.482 1.00 0.00 N ATOM 462 CA ALA A 32 -8.472 -0.267 -12.387 1.00 0.00 C ATOM 463 C ALA A 32 -8.815 -1.749 -12.335 1.00 0.00 C ATOM 464 O ALA A 32 -8.913 -2.359 -11.270 1.00 0.00 O ATOM 465 CB ALA A 32 -9.764 0.522 -12.632 1.00 0.00 C ATOM 0 H ALA A 32 -7.936 0.566 -14.227 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.008 0.038 -11.449 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.461 0.341 -11.814 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.536 1.586 -12.686 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.215 0.200 -13.571 1.00 0.00 H new ATOM 471 N CYS A 33 -8.994 -2.292 -13.531 1.00 0.00 N ATOM 472 CA CYS A 33 -9.340 -3.696 -13.665 1.00 0.00 C ATOM 473 C CYS A 33 -8.196 -4.580 -13.205 1.00 0.00 C ATOM 474 O CYS A 33 -8.408 -5.669 -12.667 1.00 0.00 O ATOM 475 CB CYS A 33 -9.718 -4.026 -15.102 1.00 0.00 C ATOM 476 SG CYS A 33 -10.343 -5.720 -15.209 1.00 0.00 S ATOM 0 H CYS A 33 -8.906 -1.786 -14.413 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.203 -3.890 -13.028 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.476 -3.328 -15.456 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.850 -3.909 -15.750 1.00 0.00 H new ATOM 481 N GLU A 34 -6.965 -4.099 -13.436 1.00 0.00 N ATOM 482 CA GLU A 34 -5.771 -4.836 -13.067 1.00 0.00 C ATOM 483 C GLU A 34 -5.416 -4.636 -11.607 1.00 0.00 C ATOM 484 O GLU A 34 -4.559 -5.354 -11.082 1.00 0.00 O ATOM 485 CB GLU A 34 -4.586 -4.395 -13.937 1.00 0.00 C ATOM 486 CG GLU A 34 -4.658 -5.058 -15.309 1.00 0.00 C ATOM 487 CD GLU A 34 -3.459 -4.658 -16.149 1.00 0.00 C ATOM 488 OE1 GLU A 34 -3.442 -5.006 -17.315 1.00 0.00 O ATOM 489 OE2 GLU A 34 -2.570 -4.018 -15.610 1.00 0.00 O ATOM 0 H GLU A 34 -6.782 -3.199 -13.879 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.980 -5.893 -13.229 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.593 -3.311 -14.049 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.649 -4.659 -13.447 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.687 -6.142 -15.196 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.579 -4.766 -15.814 1.00 0.00 H new ATOM 496 N ALA A 35 -5.982 -3.628 -10.953 1.00 0.00 N ATOM 497 CA ALA A 35 -5.653 -3.273 -9.580 1.00 0.00 C ATOM 498 C ALA A 35 -5.620 -4.448 -8.634 1.00 0.00 C ATOM 499 O ALA A 35 -4.609 -4.713 -7.992 1.00 0.00 O ATOM 500 CB ALA A 35 -6.743 -2.340 -9.053 1.00 0.00 C ATOM 0 H ALA A 35 -6.693 -3.026 -11.369 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.659 -2.826 -9.611 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.517 -2.061 -8.024 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.785 -1.443 -9.672 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.706 -2.850 -9.087 1.00 0.00 H new ATOM 506 N GLU A 36 -6.746 -5.128 -8.528 1.00 0.00 N ATOM 507 CA GLU A 36 -6.836 -6.243 -7.603 1.00 0.00 C ATOM 508 C GLU A 36 -6.658 -7.588 -8.290 1.00 0.00 C ATOM 509 O GLU A 36 -7.399 -8.524 -8.019 1.00 0.00 O ATOM 510 CB GLU A 36 -8.166 -6.199 -6.860 1.00 0.00 C ATOM 511 CG GLU A 36 -8.191 -4.966 -5.948 1.00 0.00 C ATOM 512 CD GLU A 36 -9.546 -4.851 -5.256 1.00 0.00 C ATOM 513 OE1 GLU A 36 -9.729 -3.908 -4.512 1.00 0.00 O ATOM 514 OE2 GLU A 36 -10.378 -5.712 -5.489 1.00 0.00 O ATOM 0 H GLU A 36 -7.595 -4.934 -9.059 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.016 -6.140 -6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.992 -6.158 -7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.297 -7.106 -6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.399 -5.039 -5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.996 -4.067 -6.533 1.00 0.00 H new ATOM 521 N CYS A 37 -5.690 -7.691 -9.199 1.00 0.00 N ATOM 522 CA CYS A 37 -5.479 -8.943 -9.908 1.00 0.00 C ATOM 523 C CYS A 37 -6.783 -9.388 -10.548 1.00 0.00 C ATOM 524 O CYS A 37 -7.122 -10.575 -10.563 1.00 0.00 O ATOM 525 CB CYS A 37 -4.927 -10.031 -8.962 1.00 0.00 C ATOM 526 SG CYS A 37 -3.360 -10.662 -9.564 1.00 0.00 S ATOM 0 H CYS A 37 -5.053 -6.937 -9.456 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.736 -8.786 -10.690 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.798 -9.618 -7.962 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.645 -10.847 -8.880 1.00 0.00 H new ATOM 531 N PHE A 38 -7.491 -8.449 -11.126 1.00 0.00 N ATOM 532 CA PHE A 38 -8.725 -8.752 -11.815 1.00 0.00 C ATOM 533 C PHE A 38 -9.799 -9.147 -10.827 1.00 0.00 C ATOM 534 O PHE A 38 -10.900 -9.530 -11.223 1.00 0.00 O ATOM 535 CB PHE A 38 -8.503 -9.847 -12.904 1.00 0.00 C ATOM 536 CG PHE A 38 -7.019 -9.965 -13.229 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.331 -11.174 -13.002 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.330 -8.869 -13.736 1.00 0.00 C ATOM 539 CE1 PHE A 38 -4.968 -11.268 -13.284 1.00 0.00 C ATOM 540 CE2 PHE A 38 -4.967 -8.972 -14.017 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.288 -10.167 -13.796 1.00 0.00 C ATOM 0 H PHE A 38 -7.233 -7.462 -11.134 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.065 -7.854 -12.330 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.884 -10.805 -12.551 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.062 -9.594 -13.805 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.860 -12.029 -12.609 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.849 -7.939 -13.912 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.441 -12.194 -13.105 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.435 -8.118 -14.409 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.234 -10.240 -14.022 1.00 0.00 H new ATOM 551 N ARG A 39 -9.497 -9.023 -9.530 1.00 0.00 N ATOM 552 CA ARG A 39 -10.447 -9.330 -8.472 1.00 0.00 C ATOM 553 C ARG A 39 -11.118 -8.028 -8.029 1.00 0.00 C ATOM 554 O ARG A 39 -10.782 -7.456 -6.998 1.00 0.00 O ATOM 555 CB ARG A 39 -9.731 -9.996 -7.295 1.00 0.00 C ATOM 556 CG ARG A 39 -10.755 -10.622 -6.363 1.00 0.00 C ATOM 557 CD ARG A 39 -10.037 -11.222 -5.156 1.00 0.00 C ATOM 558 NE ARG A 39 -9.171 -12.319 -5.576 1.00 0.00 N ATOM 559 CZ ARG A 39 -9.674 -13.496 -5.928 1.00 0.00 C ATOM 560 NH1 ARG A 39 -8.880 -14.460 -6.303 1.00 0.00 N ATOM 561 NH2 ARG A 39 -10.966 -13.685 -5.903 1.00 0.00 N ATOM 0 H ARG A 39 -8.588 -8.707 -9.192 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.203 -10.024 -8.839 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.042 -10.758 -7.659 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.135 -9.260 -6.755 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.474 -9.871 -6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.317 -11.395 -6.888 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.446 -10.454 -4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.768 -11.583 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.161 -12.179 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.871 -14.310 -6.326 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.268 -15.364 -6.573 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.587 -12.929 -5.613 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.355 -14.589 -6.173 1.00 0.00 H new ATOM 575 N ASN A 40 -12.068 -7.590 -8.842 1.00 0.00 N ATOM 576 CA ASN A 40 -12.792 -6.351 -8.543 1.00 0.00 C ATOM 577 C ASN A 40 -14.102 -6.312 -9.302 1.00 0.00 C ATOM 578 O ASN A 40 -14.375 -7.159 -10.158 1.00 0.00 O ATOM 579 CB ASN A 40 -11.901 -5.157 -8.900 1.00 0.00 C ATOM 580 CG ASN A 40 -11.422 -5.269 -10.336 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.105 -5.849 -11.174 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.275 -4.751 -10.664 1.00 0.00 N ATOM 0 H ASN A 40 -12.356 -8.060 -9.700 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.030 -6.306 -7.480 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.455 -4.228 -8.766 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.045 -5.118 -8.226 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.938 -4.825 -11.624 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.713 -4.270 -9.962 1.00 0.00 H new ATOM 589 N ASP A 41 -14.949 -5.338 -8.948 1.00 0.00 N ATOM 590 CA ASP A 41 -16.248 -5.234 -9.577 1.00 0.00 C ATOM 591 C ASP A 41 -16.069 -4.794 -11.018 1.00 0.00 C ATOM 592 O ASP A 41 -16.855 -5.204 -11.872 1.00 0.00 O ATOM 593 CB ASP A 41 -17.130 -4.231 -8.813 1.00 0.00 C ATOM 594 CG ASP A 41 -17.391 -4.718 -7.395 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.788 -3.903 -6.577 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.180 -5.890 -7.142 1.00 0.00 O ATOM 0 H ASP A 41 -14.753 -4.628 -8.242 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.742 -6.205 -9.556 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.641 -3.257 -8.785 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.076 -4.098 -9.337 1.00 0.00 H new ATOM 601 N VAL A 42 -15.042 -4.013 -11.337 1.00 0.00 N ATOM 602 CA VAL A 42 -14.803 -3.611 -12.703 1.00 0.00 C ATOM 603 C VAL A 42 -14.515 -4.840 -13.555 1.00 0.00 C ATOM 604 O VAL A 42 -15.036 -4.985 -14.657 1.00 0.00 O ATOM 605 CB VAL A 42 -13.637 -2.618 -12.768 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.143 -2.473 -14.202 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.078 -1.246 -12.260 1.00 0.00 C ATOM 0 H VAL A 42 -14.367 -3.650 -10.663 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.692 -3.115 -13.093 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.833 -3.001 -12.140 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.315 -1.765 -14.232 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.805 -3.442 -14.570 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.955 -2.109 -14.831 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.239 -0.552 -12.312 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.895 -0.875 -12.878 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.414 -1.331 -11.227 1.00 0.00 H new ATOM 617 N TYR A 43 -13.698 -5.745 -13.028 1.00 0.00 N ATOM 618 CA TYR A 43 -13.368 -6.967 -13.732 1.00 0.00 C ATOM 619 C TYR A 43 -14.654 -7.681 -14.071 1.00 0.00 C ATOM 620 O TYR A 43 -14.851 -8.102 -15.206 1.00 0.00 O ATOM 621 CB TYR A 43 -12.484 -7.867 -12.845 1.00 0.00 C ATOM 622 CG TYR A 43 -12.384 -9.253 -13.441 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.168 -10.293 -12.920 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.519 -9.498 -14.509 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.087 -11.575 -13.473 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.436 -10.783 -15.061 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.219 -11.820 -14.543 1.00 0.00 C ATOM 628 OH TYR A 43 -12.142 -13.083 -15.091 1.00 0.00 O ATOM 0 H TYR A 43 -13.254 -5.650 -12.114 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.816 -6.735 -14.643 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.489 -7.432 -12.750 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.904 -7.925 -11.841 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.834 -10.104 -12.091 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -10.914 -8.698 -14.909 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.694 -12.375 -13.075 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.767 -10.973 -15.887 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.234 -13.023 -16.065 1.00 0.00 H new ATOM 638 N THR A 44 -15.523 -7.826 -13.085 1.00 0.00 N ATOM 639 CA THR A 44 -16.776 -8.510 -13.323 1.00 0.00 C ATOM 640 C THR A 44 -17.565 -7.839 -14.445 1.00 0.00 C ATOM 641 O THR A 44 -17.984 -8.486 -15.389 1.00 0.00 O ATOM 642 CB THR A 44 -17.612 -8.597 -12.044 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.957 -9.454 -11.119 1.00 0.00 O ATOM 644 CG2 THR A 44 -19.004 -9.157 -12.364 1.00 0.00 C ATOM 0 H THR A 44 -15.387 -7.486 -12.133 1.00 0.00 H new ATOM 0 HA THR A 44 -16.542 -9.527 -13.638 1.00 0.00 H new ATOM 0 HB THR A 44 -17.721 -7.601 -11.614 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.486 -9.513 -10.296 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.592 -9.215 -11.448 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.505 -8.501 -13.076 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.905 -10.153 -12.796 1.00 0.00 H new ATOM 652 N ALA A 45 -17.713 -6.518 -14.347 1.00 0.00 N ATOM 653 CA ALA A 45 -18.401 -5.675 -15.327 1.00 0.00 C ATOM 654 C ALA A 45 -17.763 -5.862 -16.700 1.00 0.00 C ATOM 655 O ALA A 45 -18.453 -6.026 -17.707 1.00 0.00 O ATOM 656 CB ALA A 45 -18.175 -4.231 -14.843 1.00 0.00 C ATOM 0 H ALA A 45 -17.345 -5.987 -13.558 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.460 -5.920 -15.412 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.662 -3.537 -15.528 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.596 -4.112 -13.845 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.106 -4.020 -14.813 1.00 0.00 H new ATOM 662 N CYS A 46 -16.421 -5.846 -16.719 1.00 0.00 N ATOM 663 CA CYS A 46 -15.693 -6.019 -17.976 1.00 0.00 C ATOM 664 C CYS A 46 -15.876 -7.447 -18.505 1.00 0.00 C ATOM 665 O CYS A 46 -16.119 -7.667 -19.697 1.00 0.00 O ATOM 666 CB CYS A 46 -14.189 -5.676 -17.802 1.00 0.00 C ATOM 667 SG CYS A 46 -13.994 -4.072 -16.965 1.00 0.00 S ATOM 0 H CYS A 46 -15.833 -5.718 -15.896 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.105 -5.326 -18.710 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.696 -6.457 -17.223 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.702 -5.646 -18.777 1.00 0.00 H new ATOM 672 N HIS A 47 -15.744 -8.418 -17.601 1.00 0.00 N ATOM 673 CA HIS A 47 -15.864 -9.820 -17.973 1.00 0.00 C ATOM 674 C HIS A 47 -17.281 -10.144 -18.403 1.00 0.00 C ATOM 675 O HIS A 47 -17.493 -10.840 -19.395 1.00 0.00 O ATOM 676 CB HIS A 47 -15.452 -10.713 -16.797 1.00 0.00 C ATOM 677 CG HIS A 47 -15.416 -12.148 -17.242 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.163 -12.505 -18.555 1.00 0.00 N ATOM 679 CD2 HIS A 47 -15.595 -13.324 -16.559 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.196 -13.848 -18.623 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.456 -14.398 -17.433 1.00 0.00 N ATOM 0 H HIS A 47 -15.555 -8.257 -16.612 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.199 -10.010 -18.815 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.473 -10.412 -16.425 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.156 -10.595 -15.973 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -15.811 -13.404 -15.504 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -15.032 -14.413 -19.529 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -15.535 -15.391 -17.213 1.00 0.00 H new ATOM 689 N GLU A 48 -18.253 -9.636 -17.658 1.00 0.00 N ATOM 690 CA GLU A 48 -19.652 -9.866 -17.963 1.00 0.00 C ATOM 691 C GLU A 48 -20.046 -9.154 -19.247 1.00 0.00 C ATOM 692 O GLU A 48 -20.981 -9.565 -19.933 1.00 0.00 O ATOM 693 CB GLU A 48 -20.530 -9.399 -16.808 1.00 0.00 C ATOM 694 CG GLU A 48 -20.190 -10.202 -15.538 1.00 0.00 C ATOM 695 CD GLU A 48 -20.819 -11.590 -15.592 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.340 -12.458 -14.881 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.764 -11.768 -16.341 1.00 0.00 O ATOM 0 H GLU A 48 -18.093 -9.058 -16.833 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.800 -10.937 -18.105 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.376 -8.335 -16.629 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.582 -9.531 -17.062 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.108 -10.291 -15.437 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.549 -9.669 -14.658 1.00 0.00 H new ATOM 704 N ALA A 49 -19.345 -8.058 -19.550 1.00 0.00 N ATOM 705 CA ALA A 49 -19.645 -7.266 -20.732 1.00 0.00 C ATOM 706 C ALA A 49 -19.092 -7.936 -21.975 1.00 0.00 C ATOM 707 O ALA A 49 -19.574 -7.694 -23.081 1.00 0.00 O ATOM 708 CB ALA A 49 -19.025 -5.872 -20.590 1.00 0.00 C ATOM 0 H ALA A 49 -18.569 -7.705 -18.991 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.727 -7.181 -20.827 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.252 -5.281 -21.477 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.437 -5.378 -19.710 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.944 -5.964 -20.481 1.00 0.00 H new ATOM 714 N GLN A 50 -18.077 -8.785 -21.796 1.00 0.00 N ATOM 715 CA GLN A 50 -17.485 -9.490 -22.934 1.00 0.00 C ATOM 716 C GLN A 50 -18.189 -10.828 -23.140 1.00 0.00 C ATOM 717 O GLN A 50 -18.370 -11.604 -22.201 1.00 0.00 O ATOM 718 CB GLN A 50 -15.990 -9.688 -22.697 1.00 0.00 C ATOM 719 CG GLN A 50 -15.273 -8.347 -22.760 1.00 0.00 C ATOM 720 CD GLN A 50 -13.799 -8.537 -22.417 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.354 -9.662 -22.192 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.015 -7.498 -22.364 1.00 0.00 N ATOM 0 H GLN A 50 -17.655 -8.998 -20.892 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.614 -8.895 -23.838 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.826 -10.153 -21.725 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.581 -10.365 -23.447 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.372 -7.917 -23.757 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.731 -7.645 -22.063 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.388 -6.567 -22.551 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.028 -7.615 -22.135 1.00 0.00 H new ATOM 731 N LYS A 51 -18.561 -11.093 -24.392 1.00 0.00 N ATOM 732 CA LYS A 51 -19.224 -12.342 -24.744 1.00 0.00 C ATOM 733 C LYS A 51 -18.286 -13.521 -24.506 1.00 0.00 C ATOM 734 O LYS A 51 -17.709 -13.585 -23.434 1.00 0.00 O ATOM 735 CB LYS A 51 -19.641 -12.318 -26.218 1.00 0.00 C ATOM 736 CG LYS A 51 -20.708 -11.245 -26.429 1.00 0.00 C ATOM 737 CD LYS A 51 -21.123 -11.216 -27.901 1.00 0.00 C ATOM 738 CE LYS A 51 -22.186 -10.135 -28.109 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.599 -10.112 -29.541 1.00 0.00 N ATOM 0 H LYS A 51 -18.413 -10.458 -25.177 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.109 -12.453 -24.118 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -18.775 -12.114 -26.848 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.028 -13.293 -26.513 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.574 -11.451 -25.801 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.322 -10.270 -26.130 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -20.256 -11.015 -28.531 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -21.515 -12.189 -28.199 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -23.049 -10.332 -27.474 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -21.792 -9.161 -27.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -23.321 -9.377 -29.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -21.773 -9.904 -30.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -22.991 -11.038 -29.804 1.00 0.00 H new