USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 11 THR OG1 : rot 180:sc= 0.813 USER MOD Set 1.2: A 35 LYS NZ :NH3+ 160:sc= 1.1 (180deg=0.535) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00429 USER MOD Single : A 6 ASN : amide:sc= 1.36 K(o=1.4,f=-7.2!) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= 1.32 (180deg=1.13) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= 1.31 (180deg=1.17) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.419 USER MOD Single : A 18 SER OG : rot 89:sc= 0.521 USER MOD Single : A 22 THR OG1 : rot 126:sc= 1.16 USER MOD Single : A 29 SER OG : rot 124:sc= 1.24 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.166 USER MOD Single : A 40 ASN : amide:sc= -1.52! C(o=-1.5!,f=-5.6!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -6.627 -1.919 10.285 1.00 0.00 N ATOM 40 CA ILE A 3 -5.859 -2.217 9.080 1.00 0.00 C ATOM 41 C ILE A 3 -6.768 -2.323 7.827 1.00 0.00 C ATOM 42 O ILE A 3 -7.092 -3.403 7.321 1.00 0.00 O ATOM 43 CB ILE A 3 -4.931 -3.486 9.265 1.00 0.00 C ATOM 44 CG1 ILE A 3 -4.037 -3.717 8.039 1.00 0.00 C ATOM 45 CG2 ILE A 3 -5.711 -4.751 9.622 1.00 0.00 C ATOM 46 CD1 ILE A 3 -3.007 -2.632 7.826 1.00 0.00 C ATOM 0 HA ILE A 3 -5.192 -1.372 8.909 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.289 -3.265 10.117 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.527 -4.674 8.147 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.665 -3.789 7.151 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.019 -5.585 9.735 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.248 -4.595 10.558 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.423 -4.976 8.828 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.413 -2.863 6.942 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.510 -1.675 7.685 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.354 -2.574 8.697 1.00 0.00 H new ATOM 58 N CYS A 4 -7.183 -1.189 7.345 1.00 0.00 N ATOM 59 CA CYS A 4 -8.014 -1.127 6.204 1.00 0.00 C ATOM 60 C CYS A 4 -7.289 -0.533 5.029 1.00 0.00 C ATOM 61 O CYS A 4 -7.867 0.147 4.182 1.00 0.00 O ATOM 62 CB CYS A 4 -9.295 -0.409 6.529 1.00 0.00 C ATOM 63 SG CYS A 4 -10.336 -1.303 7.747 1.00 0.00 S ATOM 0 H CYS A 4 -6.946 -0.280 7.744 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.282 -2.141 5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.060 0.581 6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.865 -0.263 5.611 1.00 0.00 H new ATOM 68 N THR A 5 -6.027 -0.815 4.987 1.00 0.00 N ATOM 69 CA THR A 5 -5.191 -0.432 3.908 1.00 0.00 C ATOM 70 C THR A 5 -5.422 -1.426 2.772 1.00 0.00 C ATOM 71 O THR A 5 -5.711 -2.594 3.027 1.00 0.00 O ATOM 72 CB THR A 5 -3.718 -0.478 4.366 1.00 0.00 C ATOM 73 OG1 THR A 5 -3.642 0.016 5.725 1.00 0.00 O ATOM 74 CG2 THR A 5 -2.842 0.391 3.468 1.00 0.00 C ATOM 0 H THR A 5 -5.543 -1.330 5.722 1.00 0.00 H new ATOM 0 HA THR A 5 -5.418 0.580 3.574 1.00 0.00 H new ATOM 0 HB THR A 5 -3.360 -1.506 4.308 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.711 -0.009 6.031 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.808 0.342 3.811 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.901 0.029 2.442 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.190 1.423 3.509 1.00 0.00 H new ATOM 82 N ASN A 6 -5.349 -0.965 1.555 1.00 0.00 N ATOM 83 CA ASN A 6 -5.551 -1.810 0.399 1.00 0.00 C ATOM 84 C ASN A 6 -4.673 -1.318 -0.726 1.00 0.00 C ATOM 85 O ASN A 6 -4.123 -0.217 -0.637 1.00 0.00 O ATOM 86 CB ASN A 6 -7.034 -1.857 -0.038 1.00 0.00 C ATOM 87 CG ASN A 6 -7.641 -0.492 -0.309 1.00 0.00 C ATOM 88 OD1 ASN A 6 -7.431 0.097 -1.367 1.00 0.00 O ATOM 89 ND2 ASN A 6 -8.412 0.006 0.629 1.00 0.00 N ATOM 0 H ASN A 6 -5.147 0.009 1.330 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.276 -2.831 0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.118 -2.466 -0.938 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.615 -2.354 0.738 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.861 0.912 0.493 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.563 -0.513 1.494 1.00 0.00 H new ATOM 96 N CYS A 7 -4.551 -2.102 -1.769 1.00 0.00 N ATOM 97 CA CYS A 7 -3.673 -1.793 -2.888 1.00 0.00 C ATOM 98 C CYS A 7 -4.150 -0.555 -3.677 1.00 0.00 C ATOM 99 O CYS A 7 -3.332 0.183 -4.240 1.00 0.00 O ATOM 100 CB CYS A 7 -3.522 -3.021 -3.800 1.00 0.00 C ATOM 101 SG CYS A 7 -1.918 -3.136 -4.672 1.00 0.00 S ATOM 0 H CYS A 7 -5.059 -2.981 -1.873 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.693 -1.541 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.659 -3.921 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.322 -3.007 -4.540 1.00 0.00 H new ATOM 106 N CYS A 8 -5.463 -0.293 -3.674 1.00 0.00 N ATOM 107 CA CYS A 8 -6.008 0.876 -4.369 1.00 0.00 C ATOM 108 C CYS A 8 -5.557 2.132 -3.652 1.00 0.00 C ATOM 109 O CYS A 8 -5.129 3.102 -4.266 1.00 0.00 O ATOM 110 CB CYS A 8 -7.537 0.839 -4.402 1.00 0.00 C ATOM 111 SG CYS A 8 -8.305 1.998 -5.604 1.00 0.00 S ATOM 0 H CYS A 8 -6.160 -0.869 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.642 0.868 -5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.858 -0.175 -4.640 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.914 1.067 -3.405 1.00 0.00 H new ATOM 116 N ALA A 9 -5.619 2.086 -2.341 1.00 0.00 N ATOM 117 CA ALA A 9 -5.213 3.204 -1.491 1.00 0.00 C ATOM 118 C ALA A 9 -3.688 3.347 -1.449 1.00 0.00 C ATOM 119 O ALA A 9 -3.149 4.275 -0.838 1.00 0.00 O ATOM 120 CB ALA A 9 -5.772 3.023 -0.085 1.00 0.00 C ATOM 0 H ALA A 9 -5.952 1.273 -1.823 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.620 4.120 -1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.464 3.861 0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.860 2.984 -0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.392 2.094 0.341 1.00 0.00 H new ATOM 126 N GLY A 10 -3.008 2.441 -2.118 1.00 0.00 N ATOM 127 CA GLY A 10 -1.584 2.453 -2.158 1.00 0.00 C ATOM 128 C GLY A 10 -1.038 3.557 -3.031 1.00 0.00 C ATOM 129 O GLY A 10 -1.757 4.143 -3.849 1.00 0.00 O ATOM 0 H GLY A 10 -3.438 1.681 -2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.197 2.570 -1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.226 1.492 -2.527 1.00 0.00 H new ATOM 133 N THR A 11 0.198 3.863 -2.835 1.00 0.00 N ATOM 134 CA THR A 11 0.868 4.873 -3.590 1.00 0.00 C ATOM 135 C THR A 11 2.011 4.267 -4.412 1.00 0.00 C ATOM 136 O THR A 11 2.880 3.561 -3.865 1.00 0.00 O ATOM 137 CB THR A 11 1.406 5.960 -2.646 1.00 0.00 C ATOM 138 OG1 THR A 11 0.354 6.348 -1.737 1.00 0.00 O ATOM 139 CG2 THR A 11 1.855 7.180 -3.436 1.00 0.00 C ATOM 0 H THR A 11 0.785 3.412 -2.133 1.00 0.00 H new ATOM 0 HA THR A 11 0.155 5.323 -4.281 1.00 0.00 H new ATOM 0 HB THR A 11 2.260 5.564 -2.097 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.686 7.040 -1.128 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.233 7.939 -2.750 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.645 6.893 -4.131 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.010 7.584 -3.994 1.00 0.00 H new ATOM 147 N LYS A 12 1.934 4.478 -5.733 1.00 0.00 N ATOM 148 CA LYS A 12 2.964 4.076 -6.708 1.00 0.00 C ATOM 149 C LYS A 12 4.378 4.390 -6.194 1.00 0.00 C ATOM 150 O LYS A 12 4.642 5.502 -5.694 1.00 0.00 O ATOM 151 CB LYS A 12 2.723 4.826 -8.023 1.00 0.00 C ATOM 152 CG LYS A 12 3.392 4.215 -9.240 1.00 0.00 C ATOM 153 CD LYS A 12 3.971 5.290 -10.147 1.00 0.00 C ATOM 154 CE LYS A 12 3.741 4.977 -11.615 1.00 0.00 C ATOM 155 NZ LYS A 12 2.366 5.306 -12.032 1.00 0.00 N ATOM 0 H LYS A 12 1.136 4.944 -6.166 1.00 0.00 H new ATOM 0 HA LYS A 12 2.893 2.999 -6.862 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.649 4.876 -8.204 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.075 5.851 -7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.185 3.539 -8.921 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.668 3.618 -9.795 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.518 6.251 -9.906 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.040 5.386 -9.960 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.450 5.539 -12.223 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.934 3.920 -11.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.332 5.407 -13.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.722 4.544 -11.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.072 6.199 -11.587 1.00 0.00 H new ATOM 169 N GLY A 13 5.268 3.423 -6.300 1.00 0.00 N ATOM 170 CA GLY A 13 6.626 3.610 -5.846 1.00 0.00 C ATOM 171 C GLY A 13 6.891 2.891 -4.544 1.00 0.00 C ATOM 172 O GLY A 13 8.018 2.477 -4.262 1.00 0.00 O ATOM 0 H GLY A 13 5.073 2.503 -6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.316 3.247 -6.608 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.823 4.675 -5.719 1.00 0.00 H new ATOM 176 N CYS A 14 5.865 2.726 -3.755 1.00 0.00 N ATOM 177 CA CYS A 14 6.000 2.067 -2.483 1.00 0.00 C ATOM 178 C CYS A 14 5.449 0.658 -2.560 1.00 0.00 C ATOM 179 O CYS A 14 4.361 0.432 -3.102 1.00 0.00 O ATOM 180 CB CYS A 14 5.308 2.880 -1.396 1.00 0.00 C ATOM 181 SG CYS A 14 5.940 4.587 -1.265 1.00 0.00 S ATOM 0 H CYS A 14 4.919 3.041 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 14 7.057 1.996 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.238 2.910 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.436 2.377 -0.438 1.00 0.00 H new ATOM 186 N LYS A 15 6.203 -0.280 -2.043 1.00 0.00 N ATOM 187 CA LYS A 15 5.847 -1.684 -2.079 1.00 0.00 C ATOM 188 C LYS A 15 4.931 -2.012 -0.916 1.00 0.00 C ATOM 189 O LYS A 15 5.321 -1.852 0.229 1.00 0.00 O ATOM 190 CB LYS A 15 7.117 -2.546 -1.973 1.00 0.00 C ATOM 191 CG LYS A 15 7.835 -2.850 -3.289 1.00 0.00 C ATOM 192 CD LYS A 15 8.367 -1.614 -3.991 1.00 0.00 C ATOM 193 CE LYS A 15 9.191 -2.006 -5.203 1.00 0.00 C ATOM 194 NZ LYS A 15 9.343 -0.899 -6.161 1.00 0.00 N ATOM 0 H LYS A 15 7.092 -0.092 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 15 5.337 -1.894 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.819 -2.043 -1.307 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.851 -3.492 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.663 -3.531 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.147 -3.369 -3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.537 -0.977 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.978 -1.031 -3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.177 -2.338 -4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.718 -2.852 -5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.242 -1.005 -6.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.554 -0.915 -6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.341 0.006 -5.649 1.00 0.00 H new ATOM 208 N TYR A 16 3.727 -2.450 -1.196 1.00 0.00 N ATOM 209 CA TYR A 16 2.811 -2.814 -0.147 1.00 0.00 C ATOM 210 C TYR A 16 3.020 -4.251 0.194 1.00 0.00 C ATOM 211 O TYR A 16 2.680 -5.185 -0.554 1.00 0.00 O ATOM 212 CB TYR A 16 1.368 -2.427 -0.467 1.00 0.00 C ATOM 213 CG TYR A 16 1.214 -0.928 -0.381 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.644 -0.122 -1.416 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.707 -0.317 0.757 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.571 1.240 -1.337 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.637 1.060 0.850 1.00 0.00 C ATOM 218 CZ TYR A 16 1.075 1.831 -0.206 1.00 0.00 C ATOM 219 OH TYR A 16 1.020 3.205 -0.136 1.00 0.00 O ATOM 0 H TYR A 16 3.361 -2.562 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 16 3.024 -2.235 0.752 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.101 -2.773 -1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.687 -2.913 0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.047 -0.578 -2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.363 -0.925 1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.904 1.849 -2.165 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.243 1.527 1.740 1.00 0.00 H new ATOM 0 HH TYR A 16 0.643 3.474 0.728 1.00 0.00 H new ATOM 229 N PHE A 17 3.623 -4.393 1.301 1.00 0.00 N ATOM 230 CA PHE A 17 4.207 -5.584 1.754 1.00 0.00 C ATOM 231 C PHE A 17 3.645 -6.005 3.091 1.00 0.00 C ATOM 232 O PHE A 17 3.203 -5.176 3.905 1.00 0.00 O ATOM 233 CB PHE A 17 5.717 -5.295 1.714 1.00 0.00 C ATOM 234 CG PHE A 17 6.638 -5.892 2.717 1.00 0.00 C ATOM 235 CD1 PHE A 17 7.218 -7.128 2.548 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.994 -5.135 3.803 1.00 0.00 C ATOM 237 CE1 PHE A 17 8.140 -7.588 3.468 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.890 -5.581 4.719 1.00 0.00 C ATOM 239 CZ PHE A 17 8.473 -6.806 4.560 1.00 0.00 C ATOM 0 H PHE A 17 3.730 -3.625 1.963 1.00 0.00 H new ATOM 0 HA PHE A 17 3.985 -6.456 1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.075 -5.601 0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.837 -4.213 1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.953 -7.738 1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.550 -4.159 3.933 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.600 -8.556 3.335 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.142 -4.969 5.572 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.191 -7.163 5.284 1.00 0.00 H new ATOM 249 N SER A 18 3.574 -7.276 3.270 1.00 0.00 N ATOM 250 CA SER A 18 3.050 -7.849 4.445 1.00 0.00 C ATOM 251 C SER A 18 4.177 -8.157 5.405 1.00 0.00 C ATOM 252 O SER A 18 5.279 -8.571 4.984 1.00 0.00 O ATOM 253 CB SER A 18 2.294 -9.091 4.062 1.00 0.00 C ATOM 254 OG SER A 18 3.080 -9.917 3.228 1.00 0.00 O ATOM 0 H SER A 18 3.889 -7.959 2.581 1.00 0.00 H new ATOM 0 HA SER A 18 2.371 -7.160 4.947 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.007 -9.639 4.959 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.373 -8.818 3.547 1.00 0.00 H new ATOM 0 HG SER A 18 3.607 -10.532 3.780 1.00 0.00 H new ATOM 260 N ASP A 19 3.882 -8.013 6.688 1.00 0.00 N ATOM 261 CA ASP A 19 4.858 -8.132 7.768 1.00 0.00 C ATOM 262 C ASP A 19 5.433 -9.538 7.896 1.00 0.00 C ATOM 263 O ASP A 19 6.427 -9.737 8.593 1.00 0.00 O ATOM 264 CB ASP A 19 4.256 -7.675 9.105 1.00 0.00 C ATOM 265 CG ASP A 19 3.369 -8.713 9.758 1.00 0.00 C ATOM 266 OD1 ASP A 19 2.181 -8.818 9.393 1.00 0.00 O ATOM 267 OD2 ASP A 19 3.831 -9.423 10.658 1.00 0.00 O ATOM 0 H ASP A 19 2.939 -7.806 7.017 1.00 0.00 H new ATOM 0 HA ASP A 19 5.686 -7.473 7.507 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.065 -7.419 9.789 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.677 -6.766 8.941 1.00 0.00 H new ATOM 272 N ASP A 20 4.815 -10.509 7.232 1.00 0.00 N ATOM 273 CA ASP A 20 5.349 -11.873 7.207 1.00 0.00 C ATOM 274 C ASP A 20 6.613 -11.916 6.340 1.00 0.00 C ATOM 275 O ASP A 20 7.453 -12.810 6.483 1.00 0.00 O ATOM 276 CB ASP A 20 4.304 -12.896 6.695 1.00 0.00 C ATOM 277 CG ASP A 20 4.166 -12.938 5.180 1.00 0.00 C ATOM 278 OD1 ASP A 20 3.555 -12.029 4.602 1.00 0.00 O ATOM 279 OD2 ASP A 20 4.649 -13.890 4.541 1.00 0.00 O ATOM 0 H ASP A 20 3.950 -10.382 6.706 1.00 0.00 H new ATOM 0 HA ASP A 20 5.599 -12.156 8.230 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.578 -13.889 7.052 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.334 -12.657 7.131 1.00 0.00 H new ATOM 284 N GLY A 21 6.757 -10.920 5.478 1.00 0.00 N ATOM 285 CA GLY A 21 7.912 -10.823 4.629 1.00 0.00 C ATOM 286 C GLY A 21 7.570 -11.045 3.177 1.00 0.00 C ATOM 287 O GLY A 21 8.406 -11.505 2.400 1.00 0.00 O ATOM 0 H GLY A 21 6.078 -10.169 5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.367 -9.839 4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.654 -11.557 4.942 1.00 0.00 H new ATOM 291 N THR A 22 6.372 -10.684 2.782 1.00 0.00 N ATOM 292 CA THR A 22 5.937 -10.956 1.424 1.00 0.00 C ATOM 293 C THR A 22 5.491 -9.684 0.683 1.00 0.00 C ATOM 294 O THR A 22 4.816 -8.817 1.245 1.00 0.00 O ATOM 295 CB THR A 22 4.801 -12.018 1.430 1.00 0.00 C ATOM 296 OG1 THR A 22 5.278 -13.220 2.071 1.00 0.00 O ATOM 297 CG2 THR A 22 4.339 -12.361 0.016 1.00 0.00 C ATOM 0 H THR A 22 5.687 -10.208 3.368 1.00 0.00 H new ATOM 0 HA THR A 22 6.795 -11.350 0.879 1.00 0.00 H new ATOM 0 HB THR A 22 3.954 -11.599 1.973 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.671 -13.464 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.545 -13.106 0.063 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.964 -11.462 -0.472 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.178 -12.761 -0.554 1.00 0.00 H new ATOM 305 N PHE A 23 5.908 -9.569 -0.562 1.00 0.00 N ATOM 306 CA PHE A 23 5.493 -8.494 -1.421 1.00 0.00 C ATOM 307 C PHE A 23 4.109 -8.824 -1.961 1.00 0.00 C ATOM 308 O PHE A 23 3.930 -9.819 -2.676 1.00 0.00 O ATOM 309 CB PHE A 23 6.497 -8.343 -2.576 1.00 0.00 C ATOM 310 CG PHE A 23 6.050 -7.439 -3.699 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.096 -6.067 -3.568 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.586 -7.978 -4.894 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.691 -5.248 -4.602 1.00 0.00 C ATOM 314 CE2 PHE A 23 5.180 -7.163 -5.927 1.00 0.00 C ATOM 315 CZ PHE A 23 5.234 -5.798 -5.783 1.00 0.00 C ATOM 0 H PHE A 23 6.550 -10.228 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 23 5.458 -7.554 -0.870 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.435 -7.960 -2.174 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.706 -9.331 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.452 -5.629 -2.647 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.543 -9.051 -5.014 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.732 -4.175 -4.487 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.820 -7.596 -6.848 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.919 -5.156 -6.592 1.00 0.00 H new ATOM 325 N VAL A 24 3.138 -8.033 -1.596 1.00 0.00 N ATOM 326 CA VAL A 24 1.793 -8.256 -2.058 1.00 0.00 C ATOM 327 C VAL A 24 1.613 -7.586 -3.406 1.00 0.00 C ATOM 328 O VAL A 24 1.357 -8.242 -4.412 1.00 0.00 O ATOM 329 CB VAL A 24 0.740 -7.712 -1.059 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.661 -8.066 -1.519 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.994 -8.249 0.344 1.00 0.00 C ATOM 0 H VAL A 24 3.251 -7.228 -0.980 1.00 0.00 H new ATOM 0 HA VAL A 24 1.638 -9.331 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 24 0.830 -6.626 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.387 -7.676 -0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.844 -7.627 -2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.760 -9.150 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.242 -7.853 1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.937 -9.337 0.333 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.985 -7.941 0.678 1.00 0.00 H new ATOM 341 N CYS A 25 1.771 -6.288 -3.420 1.00 0.00 N ATOM 342 CA CYS A 25 1.650 -5.503 -4.623 1.00 0.00 C ATOM 343 C CYS A 25 2.255 -4.156 -4.368 1.00 0.00 C ATOM 344 O CYS A 25 2.369 -3.744 -3.224 1.00 0.00 O ATOM 345 CB CYS A 25 0.165 -5.342 -5.028 1.00 0.00 C ATOM 346 SG CYS A 25 -0.929 -4.649 -3.726 1.00 0.00 S ATOM 0 H CYS A 25 1.990 -5.740 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 25 2.168 -6.006 -5.439 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.112 -4.698 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.222 -6.317 -5.324 1.00 0.00 H new ATOM 351 N GLU A 26 2.700 -3.501 -5.392 1.00 0.00 N ATOM 352 CA GLU A 26 3.188 -2.167 -5.244 1.00 0.00 C ATOM 353 C GLU A 26 1.992 -1.274 -5.443 1.00 0.00 C ATOM 354 O GLU A 26 1.022 -1.708 -6.069 1.00 0.00 O ATOM 355 CB GLU A 26 4.266 -1.856 -6.282 1.00 0.00 C ATOM 356 CG GLU A 26 5.123 -0.663 -5.910 1.00 0.00 C ATOM 357 CD GLU A 26 5.893 -0.102 -7.058 1.00 0.00 C ATOM 358 OE1 GLU A 26 6.979 -0.633 -7.375 1.00 0.00 O ATOM 359 OE2 GLU A 26 5.430 0.887 -7.663 1.00 0.00 O ATOM 0 H GLU A 26 2.736 -3.869 -6.343 1.00 0.00 H new ATOM 0 HA GLU A 26 3.648 -2.020 -4.267 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.905 -2.730 -6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.791 -1.669 -7.245 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.485 0.117 -5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.819 -0.957 -5.125 1.00 0.00 H new ATOM 366 N GLY A 27 2.033 -0.072 -4.891 1.00 0.00 N ATOM 367 CA GLY A 27 0.933 0.851 -5.042 1.00 0.00 C ATOM 368 C GLY A 27 0.591 1.075 -6.496 1.00 0.00 C ATOM 369 O GLY A 27 1.396 1.612 -7.255 1.00 0.00 O ATOM 0 H GLY A 27 2.814 0.281 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.059 0.465 -4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.190 1.803 -4.577 1.00 0.00 H new ATOM 373 N GLU A 28 -0.569 0.630 -6.897 1.00 0.00 N ATOM 374 CA GLU A 28 -0.981 0.757 -8.276 1.00 0.00 C ATOM 375 C GLU A 28 -1.579 2.124 -8.570 1.00 0.00 C ATOM 376 O GLU A 28 -1.767 2.493 -9.731 1.00 0.00 O ATOM 377 CB GLU A 28 -1.948 -0.352 -8.665 1.00 0.00 C ATOM 378 CG GLU A 28 -1.283 -1.708 -8.842 1.00 0.00 C ATOM 379 CD GLU A 28 -2.055 -2.602 -9.772 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.251 -2.228 -10.952 1.00 0.00 O ATOM 381 OE2 GLU A 28 -2.482 -3.697 -9.363 1.00 0.00 O ATOM 0 H GLU A 28 -1.250 0.174 -6.289 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.083 0.658 -8.886 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.721 -0.433 -7.900 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.447 -0.078 -9.595 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.274 -1.568 -9.230 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.187 -2.193 -7.871 1.00 0.00 H new ATOM 388 N SER A 29 -1.834 2.889 -7.543 1.00 0.00 N ATOM 389 CA SER A 29 -2.407 4.170 -7.715 1.00 0.00 C ATOM 390 C SER A 29 -1.331 5.227 -7.737 1.00 0.00 C ATOM 391 O SER A 29 -0.491 5.317 -6.822 1.00 0.00 O ATOM 392 CB SER A 29 -3.429 4.442 -6.638 1.00 0.00 C ATOM 393 OG SER A 29 -4.566 3.603 -6.795 1.00 0.00 O ATOM 0 H SER A 29 -1.647 2.632 -6.574 1.00 0.00 H new ATOM 0 HA SER A 29 -2.923 4.199 -8.675 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.983 4.277 -5.657 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.735 5.487 -6.677 1.00 0.00 H new ATOM 0 HG SER A 29 -4.711 3.091 -5.972 1.00 0.00 H new ATOM 399 N ASP A 30 -1.348 5.997 -8.775 1.00 0.00 N ATOM 400 CA ASP A 30 -0.383 7.036 -8.989 1.00 0.00 C ATOM 401 C ASP A 30 -0.855 8.304 -8.290 1.00 0.00 C ATOM 402 O ASP A 30 -2.027 8.667 -8.392 1.00 0.00 O ATOM 403 CB ASP A 30 -0.227 7.279 -10.488 1.00 0.00 C ATOM 404 CG ASP A 30 0.869 8.248 -10.814 1.00 0.00 C ATOM 405 OD1 ASP A 30 0.686 9.442 -10.604 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.925 7.815 -11.292 1.00 0.00 O ATOM 0 H ASP A 30 -2.045 5.924 -9.516 1.00 0.00 H new ATOM 0 HA ASP A 30 0.583 6.743 -8.579 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.025 6.330 -10.985 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.168 7.655 -10.889 1.00 0.00 H new ATOM 411 N PRO A 31 0.046 8.991 -7.564 1.00 0.00 N ATOM 412 CA PRO A 31 -0.293 10.203 -6.802 1.00 0.00 C ATOM 413 C PRO A 31 -0.735 11.408 -7.666 1.00 0.00 C ATOM 414 O PRO A 31 -1.179 12.425 -7.120 1.00 0.00 O ATOM 415 CB PRO A 31 1.006 10.534 -6.056 1.00 0.00 C ATOM 416 CG PRO A 31 2.080 9.882 -6.849 1.00 0.00 C ATOM 417 CD PRO A 31 1.474 8.633 -7.405 1.00 0.00 C ATOM 0 HA PRO A 31 -1.154 10.017 -6.160 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.161 11.611 -5.992 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.983 10.154 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.429 10.537 -7.648 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.943 9.653 -6.224 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.928 8.354 -8.356 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.604 7.787 -6.730 1.00 0.00 H new ATOM 425 N ARG A 32 -0.610 11.304 -8.993 1.00 0.00 N ATOM 426 CA ARG A 32 -1.008 12.388 -9.887 1.00 0.00 C ATOM 427 C ARG A 32 -2.499 12.644 -9.793 1.00 0.00 C ATOM 428 O ARG A 32 -2.932 13.791 -9.664 1.00 0.00 O ATOM 429 CB ARG A 32 -0.610 12.094 -11.332 1.00 0.00 C ATOM 430 CG ARG A 32 -0.822 13.245 -12.281 1.00 0.00 C ATOM 431 CD ARG A 32 0.001 14.452 -11.877 1.00 0.00 C ATOM 432 NE ARG A 32 -0.232 15.567 -12.778 1.00 0.00 N ATOM 433 CZ ARG A 32 0.624 16.561 -13.017 1.00 0.00 C ATOM 434 NH1 ARG A 32 1.709 16.715 -12.253 1.00 0.00 N ATOM 435 NH2 ARG A 32 0.368 17.422 -13.993 1.00 0.00 N ATOM 0 H ARG A 32 -0.237 10.482 -9.467 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.479 13.286 -9.568 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.442 11.808 -11.356 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.182 11.236 -11.686 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.552 12.940 -13.292 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.878 13.513 -12.301 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.252 14.744 -10.858 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.060 14.192 -11.880 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.126 15.592 -13.269 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.886 16.070 -11.482 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.361 17.477 -12.440 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.478 17.321 -14.554 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.017 18.185 -14.183 1.00 0.00 H new ATOM 449 N ASN A 33 -3.268 11.595 -9.835 1.00 0.00 N ATOM 450 CA ASN A 33 -4.703 11.712 -9.733 1.00 0.00 C ATOM 451 C ASN A 33 -5.089 11.623 -8.269 1.00 0.00 C ATOM 452 O ASN A 33 -4.481 10.847 -7.517 1.00 0.00 O ATOM 453 CB ASN A 33 -5.428 10.627 -10.583 1.00 0.00 C ATOM 454 CG ASN A 33 -5.275 9.200 -10.058 1.00 0.00 C ATOM 455 OD1 ASN A 33 -4.263 8.538 -10.309 1.00 0.00 O ATOM 456 ND2 ASN A 33 -6.280 8.701 -9.385 1.00 0.00 N ATOM 0 H ASN A 33 -2.927 10.639 -9.940 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.019 12.675 -10.135 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.489 10.871 -10.630 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.046 10.668 -11.603 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.242 7.738 -9.051 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.101 9.275 -9.195 1.00 0.00 H new ATOM 463 N PRO A 34 -6.035 12.469 -7.816 1.00 0.00 N ATOM 464 CA PRO A 34 -6.515 12.458 -6.432 1.00 0.00 C ATOM 465 C PRO A 34 -7.190 11.129 -6.105 1.00 0.00 C ATOM 466 O PRO A 34 -8.368 10.912 -6.405 1.00 0.00 O ATOM 467 CB PRO A 34 -7.522 13.620 -6.376 1.00 0.00 C ATOM 468 CG PRO A 34 -7.891 13.889 -7.792 1.00 0.00 C ATOM 469 CD PRO A 34 -6.700 13.509 -8.618 1.00 0.00 C ATOM 0 HA PRO A 34 -5.710 12.571 -5.706 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.398 13.353 -5.785 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.080 14.501 -5.911 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.767 13.308 -8.082 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.144 14.940 -7.935 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.996 13.131 -9.597 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.044 14.362 -8.790 1.00 0.00 H new ATOM 477 N LYS A 35 -6.428 10.248 -5.520 1.00 0.00 N ATOM 478 CA LYS A 35 -6.875 8.930 -5.209 1.00 0.00 C ATOM 479 C LYS A 35 -7.521 8.882 -3.833 1.00 0.00 C ATOM 480 O LYS A 35 -6.908 9.243 -2.825 1.00 0.00 O ATOM 481 CB LYS A 35 -5.703 7.926 -5.324 1.00 0.00 C ATOM 482 CG LYS A 35 -4.500 8.244 -4.432 1.00 0.00 C ATOM 483 CD LYS A 35 -3.275 7.441 -4.821 1.00 0.00 C ATOM 484 CE LYS A 35 -2.155 7.606 -3.805 1.00 0.00 C ATOM 485 NZ LYS A 35 -2.359 6.769 -2.607 1.00 0.00 N ATOM 0 H LYS A 35 -5.464 10.434 -5.244 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.638 8.642 -5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.070 6.930 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.371 7.893 -6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.272 9.308 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.755 8.036 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.541 6.387 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.926 7.760 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.204 7.346 -4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.088 8.652 -3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.453 6.644 -2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.039 7.233 -1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.729 5.840 -2.892 1.00 0.00 H new ATOM 499 N ALA A 36 -8.765 8.520 -3.816 1.00 0.00 N ATOM 500 CA ALA A 36 -9.502 8.310 -2.600 1.00 0.00 C ATOM 501 C ALA A 36 -10.290 7.035 -2.766 1.00 0.00 C ATOM 502 O ALA A 36 -11.497 7.051 -3.033 1.00 0.00 O ATOM 503 CB ALA A 36 -10.415 9.493 -2.296 1.00 0.00 C ATOM 0 H ALA A 36 -9.312 8.358 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.821 8.225 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.959 9.304 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -9.815 10.397 -2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.124 9.625 -3.113 1.00 0.00 H new ATOM 509 N CYS A 37 -9.609 5.935 -2.612 1.00 0.00 N ATOM 510 CA CYS A 37 -10.192 4.630 -2.851 1.00 0.00 C ATOM 511 C CYS A 37 -11.039 4.198 -1.681 1.00 0.00 C ATOM 512 O CYS A 37 -11.033 4.857 -0.628 1.00 0.00 O ATOM 513 CB CYS A 37 -9.097 3.598 -3.123 1.00 0.00 C ATOM 514 SG CYS A 37 -8.233 3.834 -4.712 1.00 0.00 S ATOM 0 H CYS A 37 -8.633 5.910 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.833 4.700 -3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.367 3.637 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.539 2.602 -3.106 1.00 0.00 H new ATOM 519 N THR A 38 -11.798 3.134 -1.866 1.00 0.00 N ATOM 520 CA THR A 38 -12.628 2.605 -0.820 1.00 0.00 C ATOM 521 C THR A 38 -11.751 2.155 0.368 1.00 0.00 C ATOM 522 O THR A 38 -10.567 1.820 0.195 1.00 0.00 O ATOM 523 CB THR A 38 -13.443 1.423 -1.361 1.00 0.00 C ATOM 524 OG1 THR A 38 -13.402 1.451 -2.805 1.00 0.00 O ATOM 525 CG2 THR A 38 -14.893 1.518 -0.906 1.00 0.00 C ATOM 0 H THR A 38 -11.851 2.620 -2.745 1.00 0.00 H new ATOM 0 HA THR A 38 -13.313 3.378 -0.473 1.00 0.00 H new ATOM 0 HB THR A 38 -13.015 0.495 -0.982 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.919 0.698 -3.162 1.00 0.00 H new ATOM 0 HG21 THR A 38 -15.454 0.671 -1.300 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.934 1.506 0.183 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.330 2.446 -1.275 1.00 0.00 H new ATOM 533 N LEU A 39 -12.320 2.113 1.542 1.00 0.00 N ATOM 534 CA LEU A 39 -11.589 1.785 2.745 1.00 0.00 C ATOM 535 C LEU A 39 -11.729 0.320 3.034 1.00 0.00 C ATOM 536 O LEU A 39 -11.966 -0.102 4.172 1.00 0.00 O ATOM 537 CB LEU A 39 -12.060 2.629 3.931 1.00 0.00 C ATOM 538 CG LEU A 39 -11.651 4.101 3.907 1.00 0.00 C ATOM 539 CD1 LEU A 39 -12.170 4.809 5.139 1.00 0.00 C ATOM 540 CD2 LEU A 39 -10.140 4.233 3.822 1.00 0.00 C ATOM 0 H LEU A 39 -13.310 2.306 1.696 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.535 2.015 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.147 2.575 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.676 2.180 4.847 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.089 4.567 3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.872 5.857 5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -13.258 4.742 5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.755 4.339 6.031 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.867 5.288 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -9.684 3.753 4.688 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.783 3.752 2.911 1.00 0.00 H new ATOM 552 N ASN A 40 -11.655 -0.433 1.976 1.00 0.00 N ATOM 553 CA ASN A 40 -11.664 -1.876 2.030 1.00 0.00 C ATOM 554 C ASN A 40 -10.463 -2.351 2.791 1.00 0.00 C ATOM 555 O ASN A 40 -9.327 -2.022 2.450 1.00 0.00 O ATOM 556 CB ASN A 40 -11.666 -2.491 0.630 1.00 0.00 C ATOM 557 CG ASN A 40 -13.042 -2.525 0.011 1.00 0.00 C ATOM 558 OD1 ASN A 40 -13.468 -1.574 -0.624 1.00 0.00 O ATOM 559 ND2 ASN A 40 -13.739 -3.624 0.166 1.00 0.00 N ATOM 0 H ASN A 40 -11.585 -0.059 1.030 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.577 -2.193 2.534 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -10.996 -1.921 -0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.271 -3.505 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.667 -3.702 -0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.354 -4.401 0.703 1.00 0.00 H new ATOM 566 N CYS A 41 -10.708 -3.083 3.816 1.00 0.00 N ATOM 567 CA CYS A 41 -9.668 -3.554 4.670 1.00 0.00 C ATOM 568 C CYS A 41 -9.012 -4.778 4.068 1.00 0.00 C ATOM 569 O CYS A 41 -9.656 -5.821 3.918 1.00 0.00 O ATOM 570 CB CYS A 41 -10.249 -3.864 6.056 1.00 0.00 C ATOM 571 SG CYS A 41 -11.448 -2.601 6.643 1.00 0.00 S ATOM 0 H CYS A 41 -11.644 -3.378 4.093 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.904 -2.784 4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.742 -4.836 6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.433 -3.942 6.775 1.00 0.00 H new ATOM 576 N ASP A 42 -7.772 -4.644 3.661 1.00 0.00 N ATOM 577 CA ASP A 42 -7.012 -5.763 3.133 1.00 0.00 C ATOM 578 C ASP A 42 -5.917 -6.098 4.137 1.00 0.00 C ATOM 579 O ASP A 42 -4.784 -5.646 4.001 1.00 0.00 O ATOM 580 CB ASP A 42 -6.401 -5.410 1.758 1.00 0.00 C ATOM 581 CG ASP A 42 -6.110 -6.623 0.903 1.00 0.00 C ATOM 582 OD1 ASP A 42 -6.748 -7.679 1.101 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.266 -6.534 -0.027 1.00 0.00 O ATOM 0 H ASP A 42 -7.259 -3.763 3.684 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.665 -6.623 2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.085 -4.752 1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.477 -4.852 1.911 1.00 0.00 H new ATOM 588 N PRO A 43 -6.242 -6.925 5.165 1.00 0.00 N ATOM 589 CA PRO A 43 -5.347 -7.194 6.317 1.00 0.00 C ATOM 590 C PRO A 43 -4.047 -7.879 5.933 1.00 0.00 C ATOM 591 O PRO A 43 -3.069 -7.837 6.678 1.00 0.00 O ATOM 592 CB PRO A 43 -6.184 -8.113 7.222 1.00 0.00 C ATOM 593 CG PRO A 43 -7.586 -7.945 6.750 1.00 0.00 C ATOM 594 CD PRO A 43 -7.489 -7.693 5.281 1.00 0.00 C ATOM 0 HA PRO A 43 -5.034 -6.263 6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.861 -9.151 7.138 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.084 -7.832 8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.178 -8.836 6.956 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.074 -7.114 7.259 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.446 -8.622 4.713 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.346 -7.131 4.909 1.00 0.00 H new ATOM 602 N ARG A 44 -4.039 -8.501 4.769 1.00 0.00 N ATOM 603 CA ARG A 44 -2.860 -9.174 4.267 1.00 0.00 C ATOM 604 C ARG A 44 -1.807 -8.143 3.797 1.00 0.00 C ATOM 605 O ARG A 44 -0.677 -8.488 3.483 1.00 0.00 O ATOM 606 CB ARG A 44 -3.262 -10.158 3.161 1.00 0.00 C ATOM 607 CG ARG A 44 -2.138 -11.023 2.596 1.00 0.00 C ATOM 608 CD ARG A 44 -1.809 -10.623 1.168 1.00 0.00 C ATOM 609 NE ARG A 44 -2.979 -10.728 0.284 1.00 0.00 N ATOM 610 CZ ARG A 44 -3.713 -9.700 -0.163 1.00 0.00 C ATOM 611 NH1 ARG A 44 -3.453 -8.461 0.249 1.00 0.00 N ATOM 612 NH2 ARG A 44 -4.715 -9.915 -0.989 1.00 0.00 N ATOM 0 H ARG A 44 -4.847 -8.553 4.149 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.394 -9.751 5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.039 -10.815 3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.705 -9.592 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.249 -10.924 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.432 -12.072 2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.435 -9.599 1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.009 -11.259 0.788 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.256 -11.663 -0.015 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.693 -8.291 0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.014 -7.681 -0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.933 -10.865 -1.289 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.273 -9.132 -1.329 1.00 0.00 H new ATOM 626 N ILE A 45 -2.196 -6.892 3.735 1.00 0.00 N ATOM 627 CA ILE A 45 -1.275 -5.823 3.471 1.00 0.00 C ATOM 628 C ILE A 45 -0.973 -5.173 4.793 1.00 0.00 C ATOM 629 O ILE A 45 -1.879 -4.778 5.515 1.00 0.00 O ATOM 630 CB ILE A 45 -1.842 -4.788 2.449 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.738 -5.376 1.052 1.00 0.00 C ATOM 632 CG2 ILE A 45 -1.090 -3.448 2.524 1.00 0.00 C ATOM 633 CD1 ILE A 45 -2.350 -4.519 -0.041 1.00 0.00 C ATOM 0 H ILE A 45 -3.162 -6.591 3.867 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.369 -6.218 3.011 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.885 -4.585 2.694 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.686 -5.542 0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.224 -6.352 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.512 -2.753 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.189 -3.031 3.526 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.035 -3.610 2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -2.230 -5.016 -1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -3.411 -4.373 0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.849 -3.551 -0.068 1.00 0.00 H new ATOM 645 N ALA A 46 0.280 -5.099 5.127 1.00 0.00 N ATOM 646 CA ALA A 46 0.658 -4.566 6.414 1.00 0.00 C ATOM 647 C ALA A 46 1.007 -3.105 6.302 1.00 0.00 C ATOM 648 O ALA A 46 0.384 -2.252 6.936 1.00 0.00 O ATOM 649 CB ALA A 46 1.808 -5.355 7.013 1.00 0.00 C ATOM 0 H ALA A 46 1.057 -5.396 4.537 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.196 -4.661 7.085 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.073 -4.933 7.982 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.508 -6.395 7.140 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.670 -5.304 6.347 1.00 0.00 H new ATOM 655 N TYR A 47 1.982 -2.805 5.489 1.00 0.00 N ATOM 656 CA TYR A 47 2.421 -1.447 5.309 1.00 0.00 C ATOM 657 C TYR A 47 3.121 -1.292 3.990 1.00 0.00 C ATOM 658 O TYR A 47 3.491 -2.286 3.341 1.00 0.00 O ATOM 659 CB TYR A 47 3.335 -0.968 6.475 1.00 0.00 C ATOM 660 CG TYR A 47 4.263 -2.024 7.065 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.365 -2.494 6.365 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.030 -2.537 8.334 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.203 -3.446 6.914 1.00 0.00 C ATOM 664 CE2 TYR A 47 4.863 -3.488 8.887 1.00 0.00 C ATOM 665 CZ TYR A 47 5.948 -3.939 8.174 1.00 0.00 C ATOM 666 OH TYR A 47 6.785 -4.893 8.724 1.00 0.00 O ATOM 0 H TYR A 47 2.494 -3.491 4.934 1.00 0.00 H new ATOM 0 HA TYR A 47 1.533 -0.814 5.314 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.942 -0.136 6.118 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.702 -0.581 7.273 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.571 -2.110 5.377 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.180 -2.185 8.899 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.056 -3.802 6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.663 -3.876 9.875 1.00 0.00 H new ATOM 0 HH TYR A 47 6.464 -5.133 9.619 1.00 0.00 H new ATOM 676 N GLY A 48 3.263 -0.076 3.578 1.00 0.00 N ATOM 677 CA GLY A 48 3.969 0.208 2.395 1.00 0.00 C ATOM 678 C GLY A 48 5.390 0.517 2.717 1.00 0.00 C ATOM 679 O GLY A 48 5.673 1.310 3.612 1.00 0.00 O ATOM 0 H GLY A 48 2.889 0.742 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.917 -0.644 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.511 1.053 1.881 1.00 0.00 H new ATOM 683 N VAL A 49 6.272 -0.152 2.065 1.00 0.00 N ATOM 684 CA VAL A 49 7.669 0.070 2.223 1.00 0.00 C ATOM 685 C VAL A 49 8.180 0.811 0.992 1.00 0.00 C ATOM 686 O VAL A 49 8.251 0.248 -0.114 1.00 0.00 O ATOM 687 CB VAL A 49 8.463 -1.275 2.451 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.971 -1.046 2.434 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.066 -1.905 3.778 1.00 0.00 C ATOM 0 H VAL A 49 6.041 -0.884 1.393 1.00 0.00 H new ATOM 0 HA VAL A 49 7.834 0.673 3.116 1.00 0.00 H new ATOM 0 HB VAL A 49 8.206 -1.947 1.632 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.485 -1.994 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.265 -0.632 1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.242 -0.348 3.226 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.622 -2.832 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.294 -1.216 4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.997 -2.120 3.774 1.00 0.00 H new ATOM 699 N CYS A 50 8.403 2.083 1.152 1.00 0.00 N ATOM 700 CA CYS A 50 9.006 2.884 0.121 1.00 0.00 C ATOM 701 C CYS A 50 10.513 2.717 0.287 1.00 0.00 C ATOM 702 O CYS A 50 10.959 2.407 1.409 1.00 0.00 O ATOM 703 CB CYS A 50 8.598 4.365 0.274 1.00 0.00 C ATOM 704 SG CYS A 50 6.805 4.651 0.568 1.00 0.00 S ATOM 0 H CYS A 50 8.172 2.597 2.002 1.00 0.00 H new ATOM 0 HA CYS A 50 8.680 2.570 -0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.160 4.797 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.893 4.903 -0.627 1.00 0.00 H new ATOM 709 N PRO A 51 11.311 2.860 -0.810 1.00 0.00 N ATOM 710 CA PRO A 51 12.779 2.692 -0.772 1.00 0.00 C ATOM 711 C PRO A 51 13.419 3.388 0.429 1.00 0.00 C ATOM 712 O PRO A 51 13.232 4.600 0.634 1.00 0.00 O ATOM 713 CB PRO A 51 13.239 3.351 -2.071 1.00 0.00 C ATOM 714 CG PRO A 51 12.104 3.147 -3.009 1.00 0.00 C ATOM 715 CD PRO A 51 10.846 3.190 -2.176 1.00 0.00 C ATOM 0 HA PRO A 51 13.065 1.645 -0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.450 4.411 -1.926 1.00 0.00 H new ATOM 0 HB3 PRO A 51 14.153 2.892 -2.447 1.00 0.00 H new ATOM 0 HG2 PRO A 51 12.089 3.923 -3.774 1.00 0.00 H new ATOM 0 HG3 PRO A 51 12.195 2.191 -3.526 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.377 4.173 -2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 51 10.107 2.471 -2.531 1.00 0.00 H new