USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.56! C(o=-3.6!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 36:sc= 0.858 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.6) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.268 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc=-0.00199 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.882 6.637 3.125 1.00 0.00 N HETATM 2 CA PCA A 1 -10.639 5.220 2.856 1.00 0.00 C HETATM 3 CB PCA A 1 -11.980 4.808 2.208 1.00 0.00 C HETATM 4 CG PCA A 1 -12.891 5.940 2.131 1.00 0.00 C HETATM 5 CD PCA A 1 -12.103 7.098 2.750 1.00 0.00 C HETATM 6 OE PCA A 1 -12.528 8.247 2.876 1.00 0.00 O HETATM 7 C PCA A 1 -9.474 5.009 1.892 1.00 0.00 C HETATM 8 O PCA A 1 -9.347 5.725 0.894 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.681 6.733 3.784 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.363 4.645 3.740 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.799 4.414 1.208 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.438 4.007 2.789 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.172 6.156 1.100 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.813 5.747 2.679 1.00 0.00 H new ATOM 15 N GLY A 2 -8.633 4.020 2.207 1.00 0.00 N ATOM 16 CA GLY A 2 -7.480 3.708 1.376 1.00 0.00 C ATOM 17 C GLY A 2 -6.179 4.199 1.976 1.00 0.00 C ATOM 18 O GLY A 2 -5.437 4.947 1.332 1.00 0.00 O ATOM 0 H GLY A 2 -8.733 3.426 3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.424 2.629 1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.614 4.157 0.392 1.00 0.00 H new ATOM 22 N CYS A 3 -5.909 3.774 3.215 1.00 0.00 N ATOM 23 CA CYS A 3 -4.690 4.160 3.928 1.00 0.00 C ATOM 24 C CYS A 3 -4.094 2.955 4.656 1.00 0.00 C ATOM 25 O CYS A 3 -4.699 2.419 5.592 1.00 0.00 O ATOM 26 CB CYS A 3 -4.984 5.288 4.926 1.00 0.00 C ATOM 27 SG CYS A 3 -3.588 6.427 5.215 1.00 0.00 S ATOM 0 H CYS A 3 -6.524 3.158 3.747 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.966 4.522 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.836 5.863 4.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.279 4.846 5.878 1.00 0.00 H new ATOM 32 N ALA A 4 -2.913 2.527 4.203 1.00 0.00 N ATOM 33 CA ALA A 4 -2.213 1.395 4.805 1.00 0.00 C ATOM 34 C ALA A 4 -0.866 1.829 5.377 1.00 0.00 C ATOM 35 O ALA A 4 -0.231 2.749 4.851 1.00 0.00 O ATOM 36 CB ALA A 4 -2.024 0.283 3.786 1.00 0.00 C ATOM 0 H ALA A 4 -2.421 2.952 3.417 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.824 1.016 5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.501 -0.552 4.252 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.998 -0.052 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.438 0.655 2.946 1.00 0.00 H new ATOM 42 N PHE A 5 -0.437 1.159 6.452 1.00 0.00 N ATOM 43 CA PHE A 5 0.839 1.463 7.112 1.00 0.00 C ATOM 44 C PHE A 5 1.965 0.578 6.563 1.00 0.00 C ATOM 45 O PHE A 5 1.711 -0.334 5.770 1.00 0.00 O ATOM 46 CB PHE A 5 0.700 1.276 8.631 1.00 0.00 C ATOM 47 CG PHE A 5 -0.153 2.321 9.297 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.519 2.133 9.436 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.412 3.491 9.782 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.306 3.091 10.047 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.370 4.452 10.394 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.730 4.252 10.526 1.00 0.00 C ATOM 0 H PHE A 5 -0.958 0.397 6.886 1.00 0.00 H new ATOM 0 HA PHE A 5 1.097 2.501 6.904 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.274 0.293 8.829 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.692 1.290 9.081 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.974 1.227 9.063 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.475 3.653 9.680 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.369 2.932 10.150 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.082 5.359 10.769 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.343 5.002 11.003 1.00 0.00 H new ATOM 62 N GLU A 6 3.215 0.852 6.991 1.00 0.00 N ATOM 63 CA GLU A 6 4.389 0.084 6.547 1.00 0.00 C ATOM 64 C GLU A 6 4.324 -1.361 7.051 1.00 0.00 C ATOM 65 O GLU A 6 3.978 -1.609 8.210 1.00 0.00 O ATOM 66 CB GLU A 6 5.684 0.756 7.025 1.00 0.00 C ATOM 67 CG GLU A 6 6.939 0.308 6.279 1.00 0.00 C ATOM 68 CD GLU A 6 8.216 0.821 6.917 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.562 0.346 8.019 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.871 1.698 6.315 1.00 0.00 O ATOM 0 H GLU A 6 3.434 1.603 7.646 1.00 0.00 H new ATOM 0 HA GLU A 6 4.385 0.065 5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.579 1.836 6.919 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.815 0.551 8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.967 -0.781 6.245 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.888 0.657 5.248 1.00 0.00 H new ATOM 77 N GLY A 7 4.663 -2.292 6.159 1.00 0.00 N ATOM 78 CA GLY A 7 4.634 -3.715 6.487 1.00 0.00 C ATOM 79 C GLY A 7 3.249 -4.335 6.330 1.00 0.00 C ATOM 80 O GLY A 7 3.091 -5.550 6.479 1.00 0.00 O ATOM 0 H GLY A 7 4.960 -2.085 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.338 -4.245 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.973 -3.853 7.514 1.00 0.00 H new ATOM 84 N GLU A 8 2.253 -3.490 6.029 1.00 0.00 N ATOM 85 CA GLU A 8 0.868 -3.931 5.849 1.00 0.00 C ATOM 86 C GLU A 8 0.580 -4.216 4.371 1.00 0.00 C ATOM 87 O GLU A 8 1.258 -3.686 3.485 1.00 0.00 O ATOM 88 CB GLU A 8 -0.095 -2.860 6.384 1.00 0.00 C ATOM 89 CG GLU A 8 -1.446 -3.406 6.829 1.00 0.00 C ATOM 90 CD GLU A 8 -2.349 -2.331 7.403 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.110 -1.717 6.626 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.295 -2.104 8.630 1.00 0.00 O ATOM 0 H GLU A 8 2.387 -2.486 5.904 1.00 0.00 H new ATOM 0 HA GLU A 8 0.719 -4.854 6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.375 -2.352 7.226 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.255 -2.111 5.609 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.941 -3.876 5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.291 -4.183 7.578 1.00 0.00 H new ATOM 99 N SER A 9 -0.434 -5.054 4.124 1.00 0.00 N ATOM 100 CA SER A 9 -0.825 -5.422 2.765 1.00 0.00 C ATOM 101 C SER A 9 -1.996 -4.565 2.279 1.00 0.00 C ATOM 102 O SER A 9 -3.092 -4.610 2.850 1.00 0.00 O ATOM 103 CB SER A 9 -1.190 -6.911 2.705 1.00 0.00 C ATOM 104 OG SER A 9 -1.363 -7.346 1.366 1.00 0.00 O ATOM 0 H SER A 9 -0.998 -5.490 4.853 1.00 0.00 H new ATOM 0 HA SER A 9 0.022 -5.239 2.104 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.406 -7.499 3.182 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.107 -7.086 3.268 1.00 0.00 H new ATOM 0 HG SER A 9 -1.593 -8.299 1.359 1.00 0.00 H new ATOM 110 N CYS A 10 -1.743 -3.778 1.227 1.00 0.00 N ATOM 111 CA CYS A 10 -2.764 -2.907 0.643 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.274 -0.820 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.814 -1.491 1.00 0.00 O ATOM 114 CB CYS A 10 -2.354 -1.430 0.770 1.00 0.00 C ATOM 115 SG CYS A 10 -1.313 -0.792 -0.589 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.728 0.763 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.693 -3.052 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.257 -0.823 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.818 -1.298 1.710 1.00 0.00 H new ATOM 120 N ASN A 11 -4.217 -2.965 -1.303 1.00 0.00 N ATOM 121 CA ASN A 11 -4.606 -3.245 -2.686 1.00 0.00 C ATOM 122 C ASN A 11 -4.506 -1.977 -3.513 1.00 0.00 C ATOM 123 O ASN A 11 -4.902 -0.907 -3.059 1.00 0.00 O ATOM 124 CB ASN A 11 -6.034 -3.794 -2.756 1.00 0.00 C ATOM 125 CG ASN A 11 -6.265 -4.968 -1.822 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.246 -6.126 -2.241 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.469 -4.670 -0.545 1.00 0.00 N ATOM 0 H ASN A 11 -4.947 -2.516 -0.750 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -3.999 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.736 -2.997 -2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.103 -3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.618 -5.415 0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.476 -3.696 -0.244 1.00 0.00 H new ATOM 134 N VAL A 12 -3.988 -2.100 -4.728 1.00 0.00 N ATOM 135 CA VAL A 12 -3.833 -0.936 -5.611 1.00 0.00 C ATOM 136 C VAL A 12 -5.066 -0.759 -6.514 1.00 0.00 C ATOM 137 O VAL A 12 -5.006 -0.082 -7.549 1.00 0.00 O ATOM 138 CB VAL A 12 -2.533 -1.017 -6.472 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.297 -1.068 -5.579 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.558 -2.209 -7.429 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.982 -5.128 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.744 -0.062 -4.966 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.487 -0.113 -7.079 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.402 -1.124 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.256 -0.170 -4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.349 -1.947 -4.936 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.636 -2.229 -8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.647 -3.133 -6.857 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.409 -2.116 -8.104 1.00 0.00 H new ATOM 150 N GLU A 13 -6.185 -1.357 -6.093 1.00 0.00 N ATOM 151 CA GLU A 13 -7.426 -1.313 -6.857 1.00 0.00 C ATOM 152 C GLU A 13 -8.508 -0.503 -6.139 1.00 0.00 C ATOM 153 O GLU A 13 -9.362 0.105 -6.790 1.00 0.00 O ATOM 154 CB GLU A 13 -7.935 -2.746 -7.089 1.00 0.00 C ATOM 155 CG GLU A 13 -6.987 -3.650 -7.876 1.00 0.00 C ATOM 156 CD GLU A 13 -7.074 -3.439 -9.377 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.892 -4.124 -10.026 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.326 -2.588 -9.901 1.00 0.00 O ATOM 0 H GLU A 13 -6.252 -1.880 -5.220 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.215 -0.825 -7.808 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.132 -3.207 -6.121 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.887 -2.696 -7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.964 -3.467 -7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.214 -4.691 -7.647 1.00 0.00 H new ATOM 165 N PHE A 14 -8.461 -0.495 -4.795 1.00 0.00 N ATOM 166 CA PHE A 14 -9.464 0.210 -3.975 1.00 0.00 C ATOM 167 C PHE A 14 -8.876 0.739 -2.658 1.00 0.00 C ATOM 168 O PHE A 14 -9.135 1.885 -2.281 1.00 0.00 O ATOM 169 CB PHE A 14 -10.662 -0.723 -3.684 1.00 0.00 C ATOM 170 CG PHE A 14 -10.261 -2.136 -3.352 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.061 -3.065 -4.361 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.519 -2.042 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.648 -4.345 -4.069 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.640 -3.803 -1.741 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.437 -4.714 -2.757 1.00 0.00 C ATOM 0 H PHE A 14 -7.739 -0.969 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.801 1.073 -4.548 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.237 -0.313 -2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.321 -0.736 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.231 -2.781 -5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.192 -1.805 -1.245 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.490 -5.058 -4.865 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.483 -4.094 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.112 -5.718 -2.525 1.00 0.00 H new ATOM 185 N TYR A 15 -8.088 -0.101 -1.968 1.00 0.00 N ATOM 186 CA TYR A 15 -7.473 0.277 -0.687 1.00 0.00 C ATOM 187 C TYR A 15 -5.929 0.317 -0.792 1.00 0.00 C ATOM 188 O TYR A 15 -5.245 -0.589 -0.299 1.00 0.00 O ATOM 189 CB TYR A 15 -7.912 -0.698 0.420 1.00 0.00 C ATOM 190 CG TYR A 15 -7.750 -0.157 1.833 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.524 -0.215 2.495 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.829 0.405 2.504 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.384 0.275 3.779 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.693 0.897 3.789 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.470 0.829 4.421 1.00 0.00 C ATOM 196 OH TYR A 15 -7.334 1.317 5.701 1.00 0.00 O ATOM 0 H TYR A 15 -7.862 -1.047 -2.277 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.814 1.280 -0.432 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.958 -0.961 0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.335 -1.618 0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.671 -0.650 1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.790 0.458 2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.427 0.224 4.278 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.542 1.333 4.295 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.451 1.731 5.801 1.00 0.00 H new ATOM 206 N PRO A 16 -5.351 1.364 -1.456 1.00 0.00 N ATOM 207 CA PRO A 16 -3.884 1.505 -1.608 1.00 0.00 C ATOM 208 C PRO A 16 -3.183 1.908 -0.296 1.00 0.00 C ATOM 209 O PRO A 16 -3.818 1.937 0.763 1.00 0.00 O ATOM 210 CB PRO A 16 -3.756 2.612 -2.667 1.00 0.00 C ATOM 211 CG PRO A 16 -4.995 3.429 -2.531 1.00 0.00 C ATOM 212 CD PRO A 16 -6.078 2.468 -2.132 1.00 0.00 C ATOM 0 HA PRO A 16 -3.405 0.567 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.865 3.217 -2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.670 2.191 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.868 4.209 -1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.240 3.927 -3.469 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.801 2.937 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.632 2.109 -2.999 1.00 0.00 H new ATOM 220 N CYS A 17 -1.875 2.214 -0.378 1.00 0.00 N ATOM 221 CA CYS A 17 -1.086 2.625 0.790 1.00 0.00 C ATOM 222 C CYS A 17 -1.503 4.028 1.279 1.00 0.00 C ATOM 223 O CYS A 17 -2.427 4.630 0.723 1.00 0.00 O ATOM 224 CB CYS A 17 0.410 2.608 0.450 1.00 0.00 C ATOM 225 SG CYS A 17 1.116 0.950 0.174 1.00 0.00 S ATOM 0 H CYS A 17 -1.343 2.183 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.278 1.915 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.571 3.209 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.957 3.090 1.260 1.00 0.00 H new ATOM 230 N CYS A 18 -0.819 4.538 2.318 1.00 0.00 N ATOM 231 CA CYS A 18 -1.116 5.858 2.879 1.00 0.00 C ATOM 232 C CYS A 18 -0.398 6.973 2.098 1.00 0.00 C ATOM 233 O CYS A 18 0.836 6.984 2.030 1.00 0.00 O ATOM 234 CB CYS A 18 -0.729 5.912 4.360 1.00 0.00 C ATOM 235 SG CYS A 18 -1.983 5.211 5.479 1.00 0.00 S ATOM 0 H CYS A 18 -0.054 4.050 2.785 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.190 6.023 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.209 5.375 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.547 6.950 4.640 1.00 0.00 H new ATOM 240 N PRO A 19 -1.165 7.928 1.485 1.00 0.00 N ATOM 241 CA PRO A 19 -0.583 9.039 0.710 1.00 0.00 C ATOM 242 C PRO A 19 -0.042 10.169 1.594 1.00 0.00 C ATOM 243 O PRO A 19 -0.438 10.300 2.756 1.00 0.00 O ATOM 244 CB PRO A 19 -1.762 9.528 -0.137 1.00 0.00 C ATOM 245 CG PRO A 19 -2.992 9.180 0.637 1.00 0.00 C ATOM 246 CD PRO A 19 -2.650 7.981 1.489 1.00 0.00 C ATOM 0 HA PRO A 19 0.280 8.717 0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.700 10.602 -0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.767 9.047 -1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.307 10.018 1.259 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.820 8.953 -0.035 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.040 8.090 2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.068 1.078 1.00 0.00 H new ATOM 254 N GLY A 20 0.862 10.974 1.024 1.00 0.00 N ATOM 255 CA GLY A 20 1.458 12.086 1.756 1.00 0.00 C ATOM 256 C GLY A 20 2.750 11.704 2.462 1.00 0.00 C ATOM 257 O GLY A 20 3.650 12.537 2.608 1.00 0.00 O ATOM 0 H GLY A 20 1.192 10.874 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.656 12.905 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.743 12.455 2.491 1.00 0.00 H new ATOM 261 N LEU A 21 2.834 10.439 2.899 1.00 0.00 N ATOM 262 CA LEU A 21 4.013 9.921 3.599 1.00 0.00 C ATOM 263 C LEU A 21 5.081 9.452 2.604 1.00 0.00 C ATOM 264 O LEU A 21 6.202 9.970 2.603 1.00 0.00 O ATOM 265 CB LEU A 21 3.613 8.762 4.535 1.00 0.00 C ATOM 266 CG LEU A 21 2.409 9.013 5.464 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.901 7.700 6.032 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.771 9.970 6.595 1.00 0.00 C ATOM 0 H LEU A 21 2.090 9.752 2.777 1.00 0.00 H new ATOM 0 HA LEU A 21 4.435 10.730 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.394 7.888 3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.474 8.510 5.153 1.00 0.00 H new ATOM 0 HG LEU A 21 1.619 9.475 4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.051 7.891 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.591 7.046 5.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.696 7.218 6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.900 10.126 7.232 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.582 9.544 7.186 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.090 10.924 6.176 1.00 0.00 H new ATOM 280 N GLY A 22 4.721 8.470 1.764 1.00 0.00 N ATOM 281 CA GLY A 22 5.642 7.949 0.766 1.00 0.00 C ATOM 282 C GLY A 22 5.714 6.433 0.750 1.00 0.00 C ATOM 283 O GLY A 22 6.789 5.871 0.533 1.00 0.00 O ATOM 0 H GLY A 22 3.802 8.028 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.337 8.302 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.637 8.351 0.955 1.00 0.00 H new ATOM 287 N LEU A 23 4.571 5.768 0.975 1.00 0.00 N ATOM 288 CA LEU A 23 4.510 4.302 0.980 1.00 0.00 C ATOM 289 C LEU A 23 4.198 3.752 -0.414 1.00 0.00 C ATOM 290 O LEU A 23 3.610 4.443 -1.249 1.00 0.00 O ATOM 291 CB LEU A 23 3.434 3.798 1.973 1.00 0.00 C ATOM 292 CG LEU A 23 3.795 3.743 3.481 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.930 2.765 3.762 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.134 5.121 4.031 1.00 0.00 C ATOM 0 H LEU A 23 3.677 6.224 1.156 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.942 1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.556 4.435 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.795 1.664 1.00 0.00 H new ATOM 0 HG LEU A 23 2.906 3.381 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.149 2.759 4.830 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.634 1.764 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.819 3.071 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.381 5.040 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.987 5.529 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.277 5.783 3.908 1.00 0.00 H new ATOM 306 N THR A 24 4.603 2.498 -0.639 1.00 0.00 N ATOM 307 CA THR A 24 4.379 1.808 -1.911 1.00 0.00 C ATOM 308 C THR A 24 4.062 0.328 -1.667 1.00 0.00 C ATOM 309 O THR A 24 4.799 -0.354 -0.952 1.00 0.00 O ATOM 310 CB THR A 24 5.602 1.951 -2.875 1.00 0.00 C ATOM 311 OG1 THR A 24 5.356 1.249 -4.101 1.00 0.00 O ATOM 312 CG2 THR A 24 6.906 1.439 -2.250 1.00 0.00 C ATOM 0 H THR A 24 5.094 1.935 0.055 1.00 0.00 H new ATOM 0 HA THR A 24 3.524 2.281 -2.394 1.00 0.00 H new ATOM 0 HB THR A 24 5.723 3.016 -3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.129 1.348 -4.696 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.723 1.561 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.124 2.007 -1.346 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.799 0.384 -1.998 1.00 0.00 H new ATOM 320 N CYS A 25 2.968 -0.157 -2.268 1.00 0.00 N ATOM 321 CA CYS A 25 2.554 -1.555 -2.118 1.00 0.00 C ATOM 322 C CYS A 25 3.280 -2.449 -3.126 1.00 0.00 C ATOM 323 O CYS A 25 3.215 -2.213 -4.337 1.00 0.00 O ATOM 324 CB CYS A 25 1.040 -1.684 -2.282 1.00 0.00 C ATOM 325 SG CYS A 25 0.168 -2.169 -0.757 1.00 0.00 S ATOM 0 H CYS A 25 2.354 0.400 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 25 2.824 -1.885 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.640 -0.732 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.830 -2.420 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.970 -3.469 -2.608 1.00 0.00 N ATOM 331 CA ILE A 26 4.736 -4.396 -3.443 1.00 0.00 C ATOM 332 C ILE A 26 4.281 -5.851 -3.221 1.00 0.00 C ATOM 333 O ILE A 26 4.364 -6.353 -2.096 1.00 0.00 O ATOM 334 CB ILE A 26 6.271 -4.264 -3.171 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.744 -2.783 -3.262 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.093 -5.160 -4.109 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.570 -2.106 -4.624 1.00 0.00 C ATOM 0 H ILE A 26 4.013 -3.673 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 26 4.546 -4.130 -4.483 1.00 0.00 H new ATOM 0 HB ILE A 26 6.443 -4.607 -2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.200 -2.202 -2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.799 -2.742 -2.990 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.154 -5.040 -3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.807 -6.201 -3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.902 -4.875 -5.144 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.933 -1.080 -4.569 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.138 -2.652 -5.377 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.515 -2.104 -4.897 1.00 0.00 H new ATOM 349 N PRO A 27 3.797 -6.551 -4.295 1.00 0.00 N ATOM 350 CA PRO A 27 3.680 -5.998 -5.670 1.00 0.00 C ATOM 351 C PRO A 27 2.531 -4.987 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.620 -4.047 -6.613 1.00 0.00 O ATOM 353 CB PRO A 27 3.421 -7.236 -6.523 1.00 0.00 C ATOM 354 CG PRO A 27 2.770 -8.218 -5.609 1.00 0.00 C ATOM 355 CD PRO A 27 3.346 -7.963 -4.241 1.00 0.00 C ATOM 0 HA PRO A 27 4.571 -5.439 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.777 -7.001 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.351 -7.634 -6.930 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.688 -8.089 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.968 -9.240 -5.931 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.600 -8.114 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.174 -8.638 -4.025 1.00 0.00 H new ATOM 363 N GLY A 28 1.463 -5.202 -5.041 1.00 0.00 N ATOM 364 CA GLY A 28 0.308 -4.317 -5.068 1.00 0.00 C ATOM 365 C GLY A 28 -0.854 -4.850 -5.887 1.00 0.00 C ATOM 366 O GLY A 28 -1.996 -4.467 -5.637 1.00 0.00 O ATOM 0 H GLY A 28 1.381 -5.982 -4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.029 -4.144 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.612 -3.351 -5.471 1.00 0.00 H new ATOM 370 N ASN A 29 -0.566 -5.725 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.608 -6.306 -7.716 1.00 0.00 C ATOM 372 C ASN A 29 -1.743 -7.824 -7.470 1.00 0.00 C ATOM 373 O ASN A 29 -0.815 -8.577 -7.789 1.00 0.00 O ATOM 374 CB ASN A 29 -1.297 -6.045 -9.197 1.00 0.00 C ATOM 375 CG ASN A 29 -1.433 -4.582 -9.580 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.474 -3.816 -9.498 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.631 -4.190 -10.000 1.00 0.00 N ATOM 0 H ASN A 29 0.379 -6.045 -7.075 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.554 -5.827 -7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.283 -6.380 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.969 -6.641 -9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.784 -3.218 -10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.398 -4.861 -10.052 1.00 0.00 H new ATOM 384 N PRO A 30 -2.889 -8.313 -6.882 1.00 0.00 N ATOM 385 CA PRO A 30 -4.047 -7.484 -6.444 1.00 0.00 C ATOM 386 C PRO A 30 -3.739 -6.606 -5.224 1.00 0.00 C ATOM 387 O PRO A 30 -4.374 -5.567 -5.023 1.00 0.00 O ATOM 388 CB PRO A 30 -5.117 -8.526 -6.093 1.00 0.00 C ATOM 389 CG PRO A 30 -4.366 -9.770 -5.763 1.00 0.00 C ATOM 390 CD PRO A 30 -3.133 -9.753 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 -4.345 -6.779 -7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.723 -8.197 -5.249 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.797 -8.688 -6.929 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.103 -9.797 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.970 -10.655 -5.964 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.287 -10.216 -6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.288 -10.303 -7.552 1.00 0.00 H new ATOM 398 N ASP A 31 -2.755 -7.040 -4.417 1.00 0.00 N ATOM 399 CA ASP A 31 -2.325 -6.306 -3.218 1.00 0.00 C ATOM 400 C ASP A 31 -0.865 -6.616 -2.886 1.00 0.00 C ATOM 401 O ASP A 31 -0.369 -7.705 -3.189 1.00 0.00 O ATOM 402 CB ASP A 31 -3.226 -6.620 -2.001 1.00 0.00 C ATOM 403 CG ASP A 31 -3.408 -8.111 -1.734 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.360 -8.701 -2.286 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.597 -8.681 -0.974 1.00 0.00 O ATOM 0 H ASP A 31 -2.239 -7.905 -4.578 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.419 -5.243 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.798 -6.152 -1.114 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.205 -6.167 -2.160 1.00 0.00 H new ATOM 410 N GLY A 32 -0.191 -5.645 -2.262 1.00 0.00 N ATOM 411 CA GLY A 32 1.205 -5.807 -1.884 1.00 0.00 C ATOM 412 C GLY A 32 1.510 -5.216 -0.523 1.00 0.00 C ATOM 413 O GLY A 32 0.593 -4.864 0.222 1.00 0.00 O ATOM 0 H GLY A 32 -0.594 -4.742 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.456 -6.868 -1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.838 -5.332 -2.633 1.00 0.00 H new ATOM 417 N THR A 33 2.802 -5.108 -0.203 1.00 0.00 N ATOM 418 CA THR A 33 3.244 -4.557 1.076 1.00 0.00 C ATOM 419 C THR A 33 3.640 -3.096 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.356 -2.719 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.427 -5.350 1.665 1.00 0.00 C ATOM 422 OG1 THR A 33 5.226 -5.918 0.618 1.00 0.00 O ATOM 423 CG2 THR A 33 3.930 -6.451 2.589 1.00 0.00 C ATOM 0 H THR A 33 3.563 -5.397 -0.818 1.00 0.00 H new ATOM 0 HA THR A 33 2.394 -4.639 1.754 1.00 0.00 H new ATOM 0 HB THR A 33 5.041 -4.658 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.874 -6.543 1.004 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.781 -6.998 2.994 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.360 -6.010 3.407 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.292 -7.135 2.030 1.00 0.00 H new ATOM 431 N CYS A 34 3.170 -2.287 1.901 1.00 0.00 N ATOM 432 CA CYS A 34 3.449 -0.851 1.927 1.00 0.00 C ATOM 433 C CYS A 34 4.837 -0.563 2.504 1.00 0.00 C ATOM 434 O CYS A 34 5.078 -0.719 3.708 1.00 0.00 O ATOM 435 CB CYS A 34 2.368 -0.118 2.730 1.00 0.00 C ATOM 436 SG CYS A 34 0.744 -0.044 1.905 1.00 0.00 S ATOM 0 H CYS A 34 2.588 -2.609 2.674 1.00 0.00 H new ATOM 0 HA CYS A 34 3.436 -0.485 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.251 -0.612 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.707 0.898 2.931 1.00 0.00 H new ATOM 441 N TYR A 35 5.745 -0.166 1.612 1.00 0.00 N ATOM 442 CA TYR A 35 7.121 0.161 1.976 1.00 0.00 C ATOM 443 C TYR A 35 7.390 1.646 1.788 1.00 0.00 C ATOM 444 O TYR A 35 6.834 2.274 0.885 1.00 0.00 O ATOM 445 CB TYR A 35 8.110 -0.654 1.136 1.00 0.00 C ATOM 446 CG TYR A 35 8.249 -2.094 1.582 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.949 -2.415 2.740 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.681 -3.130 0.850 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.078 -3.722 3.156 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.805 -4.442 1.261 1.00 0.00 C ATOM 451 CZ TYR A 35 8.504 -4.734 2.415 1.00 0.00 C ATOM 452 OH TYR A 35 8.630 -6.041 2.827 1.00 0.00 O ATOM 0 H TYR A 35 5.546 -0.063 0.617 1.00 0.00 H new ATOM 0 HA TYR A 35 7.258 -0.091 3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.789 -0.635 0.094 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.088 -0.175 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.399 -1.626 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.134 -2.905 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.626 -3.953 4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.357 -5.236 0.682 1.00 0.00 H new ATOM 0 HH TYR A 35 8.167 -6.629 2.195 1.00 0.00 H new ATOM 462 N TYR A 36 8.254 2.200 2.646 1.00 0.00 N ATOM 463 CA TYR A 36 8.604 3.624 2.586 1.00 0.00 C ATOM 464 C TYR A 36 9.609 3.903 1.472 1.00 0.00 C ATOM 465 O TYR A 36 10.641 3.233 1.372 1.00 0.00 O ATOM 466 CB TYR A 36 9.167 4.101 3.928 1.00 0.00 C ATOM 467 CG TYR A 36 8.182 4.905 4.757 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.850 6.212 4.409 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.591 4.361 5.889 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.959 6.948 5.166 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.697 5.091 6.650 1.00 0.00 C ATOM 472 CZ TYR A 36 6.385 6.383 6.285 1.00 0.00 C ATOM 473 OH TYR A 36 5.496 7.112 7.040 1.00 0.00 O ATOM 0 H TYR A 36 8.724 1.684 3.390 1.00 0.00 H new ATOM 0 HA TYR A 36 7.690 4.176 2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.489 3.234 4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.053 4.709 3.744 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.297 6.658 3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.834 3.350 6.180 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.713 7.961 4.883 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.245 4.651 7.527 1.00 0.00 H new ATOM 0 HH TYR A 36 5.183 6.568 7.792 1.00 0.00 H new ATOM 483 N LEU A 37 9.289 4.900 0.640 1.00 0.00 N ATOM 484 CA LEU A 37 10.139 5.290 -0.488 1.00 0.00 C ATOM 485 C LEU A 37 11.267 6.227 -0.043 1.00 0.00 C ATOM 486 O LEU A 37 10.962 7.321 0.481 1.00 0.00 O ATOM 487 CB LEU A 37 9.298 5.962 -1.587 1.00 0.00 C ATOM 488 CG LEU A 37 8.294 5.052 -2.307 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.116 5.866 -2.818 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.962 4.311 -3.460 1.00 0.00 C ATOM 491 OXT LEU A 37 12.446 5.854 -0.221 1.00 0.00 O ATOM 0 H LEU A 37 8.438 5.456 0.729 1.00 0.00 H new ATOM 0 HA LEU A 37 10.592 4.383 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.752 6.795 -1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.975 6.384 -2.330 1.00 0.00 H new ATOM 0 HG LEU A 37 7.929 4.315 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.412 5.207 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.618 6.351 -1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.473 6.624 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.230 3.672 -3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.357 5.032 -4.176 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.777 3.698 -3.075 1.00 0.00 H new TER 503 LEU A 37