USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.106 X(o=0.11,f=0.42) USER MOD Single : A 13 GLN : amide:sc= -0.837 X(o=-0.84,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.000269 USER MOD Single : A 29 ASN : amide:sc= -1.91! C(o=-1.9!,f=-3.2!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.188 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -60:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.255 6.210 2.396 1.00 0.00 N ATOM 23 CA CYS A 3 -4.173 5.239 2.230 1.00 0.00 C ATOM 24 C CYS A 3 -4.575 3.871 2.782 1.00 0.00 C ATOM 25 O CYS A 3 -5.434 3.780 3.665 1.00 0.00 O ATOM 26 CB CYS A 3 -2.903 5.737 2.925 1.00 0.00 C ATOM 27 SG CYS A 3 -3.081 5.985 4.722 1.00 0.00 S ATOM 0 HA CYS A 3 -3.974 5.131 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.100 5.021 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.598 6.679 2.468 1.00 0.00 H new ATOM 32 N ALA A 4 -3.945 2.813 2.254 1.00 0.00 N ATOM 33 CA ALA A 4 -4.228 1.441 2.682 1.00 0.00 C ATOM 34 C ALA A 4 -3.300 0.999 3.810 1.00 0.00 C ATOM 35 O ALA A 4 -2.166 1.478 3.915 1.00 0.00 O ATOM 36 CB ALA A 4 -4.101 0.486 1.505 1.00 0.00 C ATOM 0 H ALA A 4 -3.233 2.884 1.527 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.250 1.419 3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.314 -0.530 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.810 0.770 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.088 0.533 1.106 1.00 0.00 H new ATOM 42 N PHE A 5 -3.797 0.082 4.647 1.00 0.00 N ATOM 43 CA PHE A 5 -3.022 -0.452 5.769 1.00 0.00 C ATOM 44 C PHE A 5 -2.403 -1.811 5.409 1.00 0.00 C ATOM 45 O PHE A 5 -2.694 -2.375 4.350 1.00 0.00 O ATOM 46 CB PHE A 5 -3.889 -0.551 7.049 1.00 0.00 C ATOM 47 CG PHE A 5 -5.237 -1.215 6.876 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.346 -2.597 6.806 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.391 -0.452 6.796 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.580 -3.201 6.659 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.627 -1.051 6.648 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.721 -2.428 6.579 1.00 0.00 C ATOM 0 H PHE A 5 -4.737 -0.306 4.567 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.207 0.242 5.976 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.328 -1.101 7.805 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.047 0.455 7.438 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.457 -3.207 6.867 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.323 0.625 6.850 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.652 -4.277 6.607 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.518 -0.444 6.586 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.686 -2.899 6.463 1.00 0.00 H new ATOM 62 N GLU A 6 -1.548 -2.327 6.307 1.00 0.00 N ATOM 63 CA GLU A 6 -0.854 -3.613 6.118 1.00 0.00 C ATOM 64 C GLU A 6 -1.831 -4.790 5.992 1.00 0.00 C ATOM 65 O GLU A 6 -2.739 -4.945 6.815 1.00 0.00 O ATOM 66 CB GLU A 6 0.098 -3.859 7.297 1.00 0.00 C ATOM 67 CG GLU A 6 1.291 -4.749 6.966 1.00 0.00 C ATOM 68 CD GLU A 6 2.154 -5.038 8.179 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.875 -4.122 8.626 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.108 -6.181 8.681 1.00 0.00 O ATOM 0 H GLU A 6 -1.318 -1.864 7.186 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.295 -3.551 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.465 -2.899 7.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.464 -4.313 8.113 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.933 -5.689 6.546 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.898 -4.268 6.199 1.00 0.00 H new ATOM 77 N GLY A 7 -1.625 -5.605 4.951 1.00 0.00 N ATOM 78 CA GLY A 7 -2.466 -6.775 4.726 1.00 0.00 C ATOM 79 C GLY A 7 -3.416 -6.642 3.544 1.00 0.00 C ATOM 80 O GLY A 7 -3.815 -7.656 2.964 1.00 0.00 O ATOM 0 H GLY A 7 -0.888 -5.473 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.826 -7.643 4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.049 -6.968 5.626 1.00 0.00 H new ATOM 84 N GLU A 8 -3.780 -5.405 3.186 1.00 0.00 N ATOM 85 CA GLU A 8 -4.706 -5.167 2.072 1.00 0.00 C ATOM 86 C GLU A 8 -3.969 -4.694 0.805 1.00 0.00 C ATOM 87 O GLU A 8 -2.741 -4.531 0.809 1.00 0.00 O ATOM 88 CB GLU A 8 -5.816 -4.168 2.487 1.00 0.00 C ATOM 89 CG GLU A 8 -5.329 -2.766 2.848 1.00 0.00 C ATOM 90 CD GLU A 8 -6.427 -1.726 2.738 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.654 -1.218 1.620 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.062 -1.421 3.768 1.00 0.00 O ATOM 0 H GLU A 8 -3.450 -4.558 3.648 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.179 -6.118 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.533 -4.087 1.670 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.352 -4.580 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.938 -2.771 3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.504 -2.490 2.191 1.00 0.00 H new ATOM 99 N SER A 9 -4.744 -4.480 -0.272 1.00 0.00 N ATOM 100 CA SER A 9 -4.210 -4.030 -1.557 1.00 0.00 C ATOM 101 C SER A 9 -4.253 -2.506 -1.671 1.00 0.00 C ATOM 102 O SER A 9 -5.109 -1.852 -1.067 1.00 0.00 O ATOM 103 CB SER A 9 -4.996 -4.667 -2.708 1.00 0.00 C ATOM 104 OG SER A 9 -6.388 -4.429 -2.575 1.00 0.00 O ATOM 0 H SER A 9 -5.755 -4.615 -0.271 1.00 0.00 H new ATOM 0 HA SER A 9 -3.168 -4.344 -1.618 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.645 -4.264 -3.658 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.809 -5.741 -2.729 1.00 0.00 H new ATOM 0 HG SER A 9 -6.864 -4.845 -3.324 1.00 0.00 H new ATOM 110 N CYS A 10 -3.317 -1.960 -2.453 1.00 0.00 N ATOM 111 CA CYS A 10 -3.200 -0.518 -2.668 1.00 0.00 C ATOM 112 C CYS A 10 -2.878 -0.210 -4.130 1.00 0.00 C ATOM 113 O CYS A 10 -1.965 -0.808 -4.710 1.00 0.00 O ATOM 114 CB CYS A 10 -2.105 0.060 -1.758 1.00 0.00 C ATOM 115 SG CYS A 10 -0.585 -0.950 -1.701 1.00 0.00 S ATOM 0 H CYS A 10 -2.619 -2.508 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.156 -0.055 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.851 1.063 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.501 0.161 -0.748 1.00 0.00 H new ATOM 120 N ASN A 11 -3.646 0.717 -4.714 1.00 0.00 N ATOM 121 CA ASN A 11 -3.455 1.134 -6.105 1.00 0.00 C ATOM 122 C ASN A 11 -2.687 2.452 -6.170 1.00 0.00 C ATOM 123 O ASN A 11 -3.154 3.480 -5.666 1.00 0.00 O ATOM 124 CB ASN A 11 -4.804 1.279 -6.816 1.00 0.00 C ATOM 125 CG ASN A 11 -5.222 0.012 -7.530 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.954 -0.812 -6.982 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.751 -0.151 -8.761 1.00 0.00 N ATOM 0 H ASN A 11 -4.411 1.195 -4.239 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.874 0.364 -6.612 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.568 1.550 -6.087 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.746 2.095 -7.536 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.993 -0.987 -9.293 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.147 0.560 -9.174 1.00 0.00 H new ATOM 134 N VAL A 12 -1.520 2.418 -6.829 1.00 0.00 N ATOM 135 CA VAL A 12 -0.639 3.601 -6.964 1.00 0.00 C ATOM 136 C VAL A 12 -1.209 4.676 -7.919 1.00 0.00 C ATOM 137 O VAL A 12 -0.518 5.646 -8.254 1.00 0.00 O ATOM 138 CB VAL A 12 0.800 3.200 -7.425 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.505 2.384 -6.349 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.793 2.432 -8.751 1.00 0.00 C ATOM 0 H VAL A 12 -1.157 1.580 -7.282 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.587 4.038 -5.967 1.00 0.00 H new ATOM 0 HB VAL A 12 1.349 4.127 -7.587 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.504 2.116 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.581 2.974 -5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.935 1.477 -6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.816 2.176 -9.029 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.208 1.519 -8.640 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.351 3.054 -9.529 1.00 0.00 H new ATOM 150 N GLN A 13 -2.469 4.502 -8.331 1.00 0.00 N ATOM 151 CA GLN A 13 -3.126 5.434 -9.241 1.00 0.00 C ATOM 152 C GLN A 13 -4.053 6.391 -8.484 1.00 0.00 C ATOM 153 O GLN A 13 -4.207 7.550 -8.879 1.00 0.00 O ATOM 154 CB GLN A 13 -3.924 4.644 -10.293 1.00 0.00 C ATOM 155 CG GLN A 13 -4.045 5.327 -11.655 1.00 0.00 C ATOM 156 CD GLN A 13 -5.084 6.436 -11.680 1.00 0.00 C ATOM 157 OE1 GLN A 13 -4.771 7.601 -11.436 1.00 0.00 O ATOM 158 NE2 GLN A 13 -6.327 6.075 -11.976 1.00 0.00 N ATOM 0 H GLN A 13 -3.054 3.717 -8.044 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.361 6.034 -9.734 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.452 3.671 -10.431 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.926 4.460 -9.905 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.076 5.740 -11.934 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.302 4.581 -12.407 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.541 5.097 -12.172 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.068 6.776 -12.008 1.00 0.00 H new ATOM 167 N PHE A 14 -4.660 5.900 -7.389 1.00 0.00 N ATOM 168 CA PHE A 14 -5.602 6.702 -6.587 1.00 0.00 C ATOM 169 C PHE A 14 -5.607 6.310 -5.103 1.00 0.00 C ATOM 170 O PHE A 14 -5.923 7.147 -4.252 1.00 0.00 O ATOM 171 CB PHE A 14 -7.035 6.575 -7.150 1.00 0.00 C ATOM 172 CG PHE A 14 -7.336 5.220 -7.734 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.792 4.186 -6.933 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.125 4.979 -9.081 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.031 2.935 -7.466 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.369 3.733 -9.621 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.819 2.710 -8.812 1.00 0.00 C ATOM 0 H PHE A 14 -4.515 4.953 -7.039 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.260 7.735 -6.655 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.749 6.785 -6.354 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.183 7.334 -7.919 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.962 4.360 -5.881 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.765 5.775 -9.716 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.383 2.135 -6.832 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.208 3.559 -10.675 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.006 1.733 -9.232 1.00 0.00 H new ATOM 187 N TYR A 15 -5.261 5.051 -4.794 1.00 0.00 N ATOM 188 CA TYR A 15 -5.265 4.578 -3.405 1.00 0.00 C ATOM 189 C TYR A 15 -3.871 4.077 -2.967 1.00 0.00 C ATOM 190 O TYR A 15 -3.582 2.878 -3.065 1.00 0.00 O ATOM 191 CB TYR A 15 -6.326 3.477 -3.231 1.00 0.00 C ATOM 192 CG TYR A 15 -6.884 3.370 -1.826 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.938 4.178 -1.413 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.359 2.461 -0.916 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.452 4.081 -0.134 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.869 2.359 0.364 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.914 3.171 0.750 1.00 0.00 C ATOM 198 OH TYR A 15 -8.424 3.072 2.025 1.00 0.00 O ATOM 0 H TYR A 15 -4.978 4.351 -5.480 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.518 5.419 -2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.147 3.666 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.888 2.519 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.362 4.893 -2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.539 1.824 -1.214 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.271 4.715 0.171 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.451 1.646 1.059 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.934 2.383 2.521 1.00 0.00 H new ATOM 208 N PRO A 16 -2.969 4.989 -2.490 1.00 0.00 N ATOM 209 CA PRO A 16 -1.620 4.598 -2.037 1.00 0.00 C ATOM 210 C PRO A 16 -1.625 3.969 -0.631 1.00 0.00 C ATOM 211 O PRO A 16 -2.677 3.883 0.007 1.00 0.00 O ATOM 212 CB PRO A 16 -0.852 5.928 -2.051 1.00 0.00 C ATOM 213 CG PRO A 16 -1.879 6.991 -1.833 1.00 0.00 C ATOM 214 CD PRO A 16 -3.179 6.459 -2.384 1.00 0.00 C ATOM 0 HA PRO A 16 -1.177 3.830 -2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.094 5.950 -1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.335 6.072 -3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.975 7.224 -0.773 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.594 7.914 -2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.014 6.693 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.407 6.898 -3.355 1.00 0.00 H new ATOM 222 N CYS A 17 -0.445 3.530 -0.165 1.00 0.00 N ATOM 223 CA CYS A 17 -0.306 2.915 1.160 1.00 0.00 C ATOM 224 C CYS A 17 -0.043 3.981 2.230 1.00 0.00 C ATOM 225 O CYS A 17 0.375 5.098 1.909 1.00 0.00 O ATOM 226 CB CYS A 17 0.824 1.881 1.146 1.00 0.00 C ATOM 227 SG CYS A 17 0.688 0.612 2.448 1.00 0.00 S ATOM 0 H CYS A 17 0.428 3.591 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.241 2.411 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.839 1.388 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.777 2.399 1.256 1.00 0.00 H new ATOM 232 N CYS A 18 -0.290 3.626 3.502 1.00 0.00 N ATOM 233 CA CYS A 18 -0.100 4.551 4.628 1.00 0.00 C ATOM 234 C CYS A 18 1.383 4.653 5.049 1.00 0.00 C ATOM 235 O CYS A 18 1.934 3.698 5.610 1.00 0.00 O ATOM 236 CB CYS A 18 -0.959 4.115 5.821 1.00 0.00 C ATOM 237 SG CYS A 18 -2.752 4.138 5.497 1.00 0.00 S ATOM 0 H CYS A 18 -0.623 2.701 3.775 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.416 5.540 4.296 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.667 3.107 6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.745 4.769 6.667 1.00 0.00 H new ATOM 242 N PRO A 19 2.060 5.812 4.768 1.00 0.00 N ATOM 243 CA PRO A 19 3.471 6.015 5.141 1.00 0.00 C ATOM 244 C PRO A 19 3.645 6.481 6.599 1.00 0.00 C ATOM 245 O PRO A 19 2.656 6.689 7.310 1.00 0.00 O ATOM 246 CB PRO A 19 3.926 7.095 4.151 1.00 0.00 C ATOM 247 CG PRO A 19 2.707 7.905 3.848 1.00 0.00 C ATOM 248 CD PRO A 19 1.516 6.994 4.040 1.00 0.00 C ATOM 0 HA PRO A 19 4.052 5.094 5.090 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.711 7.716 4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.335 6.648 3.245 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.643 8.769 4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.741 8.287 2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.730 7.485 4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.080 6.705 3.084 1.00 0.00 H new ATOM 256 N GLY A 20 4.905 6.640 7.026 1.00 0.00 N ATOM 257 CA GLY A 20 5.196 7.079 8.384 1.00 0.00 C ATOM 258 C GLY A 20 5.574 5.935 9.307 1.00 0.00 C ATOM 259 O GLY A 20 6.493 6.070 10.121 1.00 0.00 O ATOM 0 H GLY A 20 5.729 6.471 6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.010 7.803 8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.324 7.593 8.789 1.00 0.00 H new ATOM 263 N LEU A 21 4.862 4.809 9.178 1.00 0.00 N ATOM 264 CA LEU A 21 5.111 3.620 10.002 1.00 0.00 C ATOM 265 C LEU A 21 6.153 2.700 9.357 1.00 0.00 C ATOM 266 O LEU A 21 6.994 2.126 10.055 1.00 0.00 O ATOM 267 CB LEU A 21 3.805 2.846 10.235 1.00 0.00 C ATOM 268 CG LEU A 21 2.750 3.564 11.088 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.854 4.441 10.222 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.918 2.553 11.863 1.00 0.00 C ATOM 0 H LEU A 21 4.103 4.696 8.506 1.00 0.00 H new ATOM 0 HA LEU A 21 5.503 3.960 10.961 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.365 2.612 9.266 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.047 1.896 10.712 1.00 0.00 H new ATOM 0 HG LEU A 21 3.268 4.208 11.799 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.115 4.939 10.850 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.461 5.190 9.713 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.344 3.823 9.483 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.174 3.077 12.463 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.415 1.884 11.165 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.568 1.972 12.517 1.00 0.00 H new ATOM 282 N GLY A 22 6.085 2.572 8.026 1.00 0.00 N ATOM 283 CA GLY A 22 7.020 1.729 7.295 1.00 0.00 C ATOM 284 C GLY A 22 6.320 0.683 6.450 1.00 0.00 C ATOM 285 O GLY A 22 6.619 -0.510 6.563 1.00 0.00 O ATOM 0 H GLY A 22 5.393 3.042 7.442 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.642 2.353 6.653 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.687 1.234 8.001 1.00 0.00 H new ATOM 289 N LEU A 23 5.389 1.136 5.604 1.00 0.00 N ATOM 290 CA LEU A 23 4.632 0.241 4.727 1.00 0.00 C ATOM 291 C LEU A 23 4.903 0.563 3.261 1.00 0.00 C ATOM 292 O LEU A 23 5.133 1.722 2.905 1.00 0.00 O ATOM 293 CB LEU A 23 3.124 0.341 5.014 1.00 0.00 C ATOM 294 CG LEU A 23 2.681 -0.029 6.441 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.309 0.556 6.735 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.653 -1.541 6.634 1.00 0.00 C ATOM 0 H LEU A 23 5.142 2.121 5.509 1.00 0.00 H new ATOM 0 HA LEU A 23 4.960 -0.779 4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.803 1.362 4.809 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.597 -0.306 4.312 1.00 0.00 H new ATOM 0 HG LEU A 23 3.407 0.391 7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.008 0.287 7.747 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.349 1.642 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.584 0.160 6.024 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.337 -1.772 7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.953 -1.985 5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.649 -1.948 6.463 1.00 0.00 H new ATOM 308 N THR A 24 4.871 -0.476 2.421 1.00 0.00 N ATOM 309 CA THR A 24 5.116 -0.327 0.984 1.00 0.00 C ATOM 310 C THR A 24 4.154 -1.194 0.159 1.00 0.00 C ATOM 311 O THR A 24 3.651 -2.213 0.646 1.00 0.00 O ATOM 312 CB THR A 24 6.599 -0.653 0.616 1.00 0.00 C ATOM 313 OG1 THR A 24 6.822 -0.443 -0.785 1.00 0.00 O ATOM 314 CG2 THR A 24 6.996 -2.088 0.983 1.00 0.00 C ATOM 0 H THR A 24 4.677 -1.434 2.714 1.00 0.00 H new ATOM 0 HA THR A 24 4.930 0.718 0.736 1.00 0.00 H new ATOM 0 HB THR A 24 7.222 0.024 1.201 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.755 -0.649 -1.002 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.036 -2.260 0.705 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.878 -2.235 2.057 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.357 -2.790 0.448 1.00 0.00 H new ATOM 322 N CYS A 25 3.913 -0.771 -1.087 1.00 0.00 N ATOM 323 CA CYS A 25 3.031 -1.487 -2.004 1.00 0.00 C ATOM 324 C CYS A 25 3.845 -2.383 -2.942 1.00 0.00 C ATOM 325 O CYS A 25 4.679 -1.892 -3.712 1.00 0.00 O ATOM 326 CB CYS A 25 2.200 -0.486 -2.813 1.00 0.00 C ATOM 327 SG CYS A 25 0.928 0.396 -1.848 1.00 0.00 S ATOM 0 H CYS A 25 4.324 0.074 -1.483 1.00 0.00 H new ATOM 0 HA CYS A 25 2.359 -2.120 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.872 0.247 -3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.714 -1.015 -3.633 1.00 0.00 H new ATOM 332 N ILE A 26 3.603 -3.697 -2.862 1.00 0.00 N ATOM 333 CA ILE A 26 4.312 -4.672 -3.700 1.00 0.00 C ATOM 334 C ILE A 26 3.303 -5.502 -4.524 1.00 0.00 C ATOM 335 O ILE A 26 2.438 -6.160 -3.941 1.00 0.00 O ATOM 336 CB ILE A 26 5.223 -5.618 -2.851 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.192 -4.797 -1.979 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.016 -6.577 -3.749 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.553 -5.459 -0.663 1.00 0.00 C ATOM 0 H ILE A 26 2.921 -4.110 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 26 4.958 -4.114 -4.377 1.00 0.00 H new ATOM 0 HB ILE A 26 4.575 -6.209 -2.204 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.106 -4.614 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.744 -3.825 -1.774 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.640 -7.222 -3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.324 -7.189 -4.328 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.648 -6.002 -4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.238 -4.817 -0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.649 -5.617 -0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.032 -6.419 -0.858 1.00 0.00 H new ATOM 351 N PRO A 27 3.408 -5.500 -5.893 1.00 0.00 N ATOM 352 CA PRO A 27 4.433 -4.756 -6.658 1.00 0.00 C ATOM 353 C PRO A 27 4.147 -3.251 -6.722 1.00 0.00 C ATOM 354 O PRO A 27 5.066 -2.435 -6.604 1.00 0.00 O ATOM 355 CB PRO A 27 4.366 -5.366 -8.070 1.00 0.00 C ATOM 356 CG PRO A 27 3.348 -6.462 -8.020 1.00 0.00 C ATOM 357 CD PRO A 27 2.502 -6.223 -6.801 1.00 0.00 C ATOM 0 HA PRO A 27 5.413 -4.844 -6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.085 -4.611 -8.804 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.339 -5.756 -8.369 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.735 -6.460 -8.921 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.833 -7.437 -7.967 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.615 -5.634 -7.036 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.156 -7.159 -6.362 1.00 0.00 H new ATOM 365 N GLY A 28 2.865 -2.903 -6.910 1.00 0.00 N ATOM 366 CA GLY A 28 2.457 -1.507 -6.989 1.00 0.00 C ATOM 367 C GLY A 28 2.509 -0.954 -8.404 1.00 0.00 C ATOM 368 O GLY A 28 2.838 0.219 -8.597 1.00 0.00 O ATOM 0 H GLY A 28 2.101 -3.572 -7.009 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.443 -1.408 -6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.103 -0.908 -6.346 1.00 0.00 H new ATOM 372 N ASN A 29 2.202 -1.807 -9.394 1.00 0.00 N ATOM 373 CA ASN A 29 2.207 -1.402 -10.806 1.00 0.00 C ATOM 374 C ASN A 29 1.104 -2.134 -11.608 1.00 0.00 C ATOM 375 O ASN A 29 1.389 -3.125 -12.292 1.00 0.00 O ATOM 376 CB ASN A 29 3.599 -1.615 -11.450 1.00 0.00 C ATOM 377 CG ASN A 29 4.220 -2.974 -11.150 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.895 -3.149 -10.136 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.998 -3.937 -12.036 1.00 0.00 N ATOM 0 H ASN A 29 1.947 -2.783 -9.241 1.00 0.00 H new ATOM 0 HA ASN A 29 1.987 -0.335 -10.839 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.510 -1.498 -12.530 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.273 -0.834 -11.100 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.393 -4.866 -11.890 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.432 -3.748 -12.863 1.00 0.00 H new ATOM 386 N PRO A 30 -0.185 -1.679 -11.522 1.00 0.00 N ATOM 387 CA PRO A 30 -0.618 -0.527 -10.706 1.00 0.00 C ATOM 388 C PRO A 30 -1.001 -0.906 -9.264 1.00 0.00 C ATOM 389 O PRO A 30 -0.895 -0.084 -8.348 1.00 0.00 O ATOM 390 CB PRO A 30 -1.840 -0.013 -11.472 1.00 0.00 C ATOM 391 CG PRO A 30 -2.397 -1.190 -12.224 1.00 0.00 C ATOM 392 CD PRO A 30 -1.327 -2.261 -12.266 1.00 0.00 C ATOM 0 HA PRO A 30 0.180 0.205 -10.583 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.583 0.397 -10.788 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.560 0.788 -12.156 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.295 -1.566 -11.734 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.684 -0.897 -13.234 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.673 -3.185 -11.802 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.049 -2.504 -13.292 1.00 0.00 H new ATOM 400 N ASP A 31 -1.452 -2.157 -9.087 1.00 0.00 N ATOM 401 CA ASP A 31 -1.869 -2.675 -7.779 1.00 0.00 C ATOM 402 C ASP A 31 -0.688 -3.249 -6.997 1.00 0.00 C ATOM 403 O ASP A 31 0.271 -3.758 -7.587 1.00 0.00 O ATOM 404 CB ASP A 31 -2.936 -3.763 -7.954 1.00 0.00 C ATOM 405 CG ASP A 31 -4.260 -3.216 -8.452 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.317 -2.766 -9.616 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.241 -3.244 -7.681 1.00 0.00 O ATOM 0 H ASP A 31 -1.537 -2.834 -9.845 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.282 -1.839 -7.215 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.571 -4.513 -8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.093 -4.268 -7.001 1.00 0.00 H new ATOM 412 N GLY A 32 -0.776 -3.153 -5.668 1.00 0.00 N ATOM 413 CA GLY A 32 0.267 -3.669 -4.793 1.00 0.00 C ATOM 414 C GLY A 32 -0.252 -3.969 -3.401 1.00 0.00 C ATOM 415 O GLY A 32 -1.299 -3.459 -3.006 1.00 0.00 O ATOM 0 H GLY A 32 -1.561 -2.722 -5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.686 -4.577 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.077 -2.943 -4.728 1.00 0.00 H new ATOM 419 N THR A 33 0.481 -4.802 -2.660 1.00 0.00 N ATOM 420 CA THR A 33 0.096 -5.173 -1.297 1.00 0.00 C ATOM 421 C THR A 33 0.878 -4.339 -0.282 1.00 0.00 C ATOM 422 O THR A 33 2.053 -4.029 -0.502 1.00 0.00 O ATOM 423 CB THR A 33 0.340 -6.678 -1.022 1.00 0.00 C ATOM 424 OG1 THR A 33 0.198 -7.435 -2.232 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.639 -7.217 0.019 1.00 0.00 C ATOM 0 H THR A 33 1.347 -5.234 -2.982 1.00 0.00 H new ATOM 0 HA THR A 33 -0.971 -4.975 -1.195 1.00 0.00 H new ATOM 0 HB THR A 33 1.355 -6.781 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.955 -7.247 -2.826 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.442 -8.275 0.190 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.515 -6.669 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.660 -7.092 -0.342 1.00 0.00 H new ATOM 433 N CYS A 34 0.216 -3.984 0.826 1.00 0.00 N ATOM 434 CA CYS A 34 0.844 -3.183 1.880 1.00 0.00 C ATOM 435 C CYS A 34 1.560 -4.067 2.907 1.00 0.00 C ATOM 436 O CYS A 34 0.921 -4.795 3.678 1.00 0.00 O ATOM 437 CB CYS A 34 -0.196 -2.292 2.568 1.00 0.00 C ATOM 438 SG CYS A 34 -0.583 -0.761 1.657 1.00 0.00 S ATOM 0 H CYS A 34 -0.753 -4.239 1.014 1.00 0.00 H new ATOM 0 HA CYS A 34 1.595 -2.547 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.114 -2.863 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.167 -2.029 3.562 1.00 0.00 H new ATOM 443 N TYR A 35 2.896 -3.999 2.887 1.00 0.00 N ATOM 444 CA TYR A 35 3.741 -4.769 3.803 1.00 0.00 C ATOM 445 C TYR A 35 4.686 -3.845 4.575 1.00 0.00 C ATOM 446 O TYR A 35 4.941 -2.713 4.151 1.00 0.00 O ATOM 447 CB TYR A 35 4.555 -5.820 3.032 1.00 0.00 C ATOM 448 CG TYR A 35 3.783 -7.078 2.673 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.424 -8.004 3.649 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.425 -7.346 1.355 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.731 -9.154 3.323 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.731 -8.495 1.024 1.00 0.00 C ATOM 453 CZ TYR A 35 2.387 -9.394 2.011 1.00 0.00 C ATOM 454 OH TYR A 35 1.696 -10.539 1.683 1.00 0.00 O ATOM 0 H TYR A 35 3.419 -3.411 2.238 1.00 0.00 H new ATOM 0 HA TYR A 35 3.090 -5.278 4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.933 -5.367 2.115 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.422 -6.100 3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.692 -7.820 4.679 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.694 -6.645 0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.460 -9.861 4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.459 -8.688 -0.003 1.00 0.00 H new ATOM 0 HH TYR A 35 1.531 -10.556 0.717 1.00 0.00 H new ATOM 464 N TYR A 36 5.203 -4.341 5.707 1.00 0.00 N ATOM 465 CA TYR A 36 6.122 -3.574 6.553 1.00 0.00 C ATOM 466 C TYR A 36 7.578 -3.867 6.182 1.00 0.00 C ATOM 467 O TYR A 36 7.947 -5.023 5.953 1.00 0.00 O ATOM 468 CB TYR A 36 5.874 -3.905 8.030 1.00 0.00 C ATOM 469 CG TYR A 36 6.368 -2.845 8.995 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.542 -1.801 9.392 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.659 -2.892 9.506 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.990 -0.833 10.272 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.113 -1.928 10.387 1.00 0.00 C ATOM 474 CZ TYR A 36 7.275 -0.902 10.766 1.00 0.00 C ATOM 475 OH TYR A 36 7.723 0.060 11.642 1.00 0.00 O ATOM 0 H TYR A 36 4.998 -5.276 6.058 1.00 0.00 H new ATOM 0 HA TYR A 36 5.937 -2.512 6.389 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.805 -4.051 8.184 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.362 -4.851 8.266 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.534 -1.745 9.007 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.319 -3.694 9.210 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.336 -0.027 10.571 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.119 -1.979 10.776 1.00 0.00 H new ATOM 0 HH TYR A 36 7.677 0.940 11.213 1.00 0.00 H new ATOM 485 N LEU A 37 8.390 -2.806 6.128 1.00 0.00 N ATOM 486 CA LEU A 37 9.810 -2.923 5.793 1.00 0.00 C ATOM 487 C LEU A 37 10.671 -2.898 7.055 1.00 0.00 C ATOM 488 O LEU A 37 10.622 -1.888 7.792 1.00 0.00 O ATOM 489 CB LEU A 37 10.232 -1.796 4.837 1.00 0.00 C ATOM 490 CG LEU A 37 9.727 -1.925 3.395 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.609 -0.551 2.754 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.653 -2.812 2.571 1.00 0.00 C ATOM 493 OXT LEU A 37 11.389 -3.891 7.298 1.00 0.00 O ATOM 0 H LEU A 37 8.084 -1.851 6.314 1.00 0.00 H new ATOM 0 HA LEU A 37 9.962 -3.880 5.294 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.878 -0.848 5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.321 -1.749 4.819 1.00 0.00 H new ATOM 0 HG LEU A 37 8.742 -2.390 3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.250 -0.657 1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.907 0.057 3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.586 -0.068 2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.273 -2.888 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.653 -2.378 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.697 -3.806 3.017 1.00 0.00 H new