USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 1 ILE N :NH3+ -146:sc= -0.0875 (180deg=-0.595) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -3.01! X(o=-3!,f=-3.3) USER MOD Single : A 16 SER OG : rot 84:sc= 0.439 USER MOD Single : A 18 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.935 2.210 -0.216 1.00 0.00 N ATOM 2 CA ILE A 1 -0.543 2.607 -0.043 1.00 0.00 C ATOM 3 C ILE A 1 0.385 1.734 -0.881 1.00 0.00 C ATOM 4 O ILE A 1 0.391 0.510 -0.748 1.00 0.00 O ATOM 5 CB ILE A 1 -0.113 2.525 1.433 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.110 3.274 2.320 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.289 3.090 1.609 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.225 4.746 1.991 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.545 3.050 -0.160 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.054 1.757 -1.145 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.200 1.539 0.533 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.466 3.641 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.102 1.478 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.091 2.810 2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.810 3.165 3.362 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.578 3.025 2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.991 2.517 1.003 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.303 4.133 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.949 5.213 2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.254 5.224 2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.555 4.863 0.959 1.00 0.00 H new ATOM 20 N SER A 2 1.171 2.372 -1.743 1.00 0.00 N ATOM 21 CA SER A 2 2.103 1.654 -2.604 1.00 0.00 C ATOM 22 C SER A 2 3.265 2.553 -3.016 1.00 0.00 C ATOM 23 O SER A 2 3.089 3.752 -3.232 1.00 0.00 O ATOM 24 CB SER A 2 1.381 1.131 -3.847 1.00 0.00 C ATOM 25 OG SER A 2 1.166 2.170 -4.787 1.00 0.00 O ATOM 0 H SER A 2 1.181 3.385 -1.863 1.00 0.00 H new ATOM 0 HA SER A 2 2.502 0.809 -2.042 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.970 0.337 -4.306 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.425 0.693 -3.559 1.00 0.00 H new ATOM 0 HG SER A 2 0.705 1.810 -5.573 1.00 0.00 H new ATOM 31 N ILE A 3 4.451 1.964 -3.123 1.00 0.00 N ATOM 32 CA ILE A 3 5.642 2.710 -3.510 1.00 0.00 C ATOM 33 C ILE A 3 5.871 2.636 -5.016 1.00 0.00 C ATOM 34 O ILE A 3 5.549 1.635 -5.655 1.00 0.00 O ATOM 35 CB ILE A 3 6.895 2.186 -2.785 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.624 2.050 -1.285 1.00 0.00 C ATOM 37 CG2 ILE A 3 8.076 3.112 -3.033 1.00 0.00 C ATOM 38 CD1 ILE A 3 6.327 3.366 -0.603 1.00 0.00 C ATOM 0 H ILE A 3 4.613 0.972 -2.947 1.00 0.00 H new ATOM 0 HA ILE A 3 5.473 3.747 -3.221 1.00 0.00 H new ATOM 0 HB ILE A 3 7.141 1.201 -3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.781 1.375 -1.136 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.489 1.590 -0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.954 2.728 -2.514 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.280 3.163 -4.103 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.841 4.109 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.145 3.193 0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.178 4.037 -0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.444 3.818 -1.054 1.00 0.00 H new ATOM 50 N ASP A 4 6.431 3.703 -5.576 1.00 0.00 N ATOM 51 CA ASP A 4 6.707 3.759 -7.007 1.00 0.00 C ATOM 52 C ASP A 4 7.928 2.914 -7.358 1.00 0.00 C ATOM 53 O ASP A 4 8.780 2.630 -6.516 1.00 0.00 O ATOM 54 CB ASP A 4 6.928 5.206 -7.449 1.00 0.00 C ATOM 55 CG ASP A 4 7.857 5.960 -6.518 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.944 5.431 -6.208 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.496 7.081 -6.101 1.00 0.00 O ATOM 0 H ASP A 4 6.703 4.540 -5.061 1.00 0.00 H new ATOM 0 HA ASP A 4 5.844 3.354 -7.535 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.342 5.216 -8.457 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.968 5.720 -7.494 1.00 0.00 H new ATOM 62 N PRO A 5 8.015 2.501 -8.631 1.00 0.00 N ATOM 63 CA PRO A 5 9.128 1.683 -9.123 1.00 0.00 C ATOM 64 C PRO A 5 10.438 2.460 -9.182 1.00 0.00 C ATOM 65 O PRO A 5 10.467 3.685 -9.061 1.00 0.00 O ATOM 66 CB PRO A 5 8.679 1.283 -10.531 1.00 0.00 C ATOM 67 CG PRO A 5 7.732 2.356 -10.945 1.00 0.00 C ATOM 68 CD PRO A 5 7.036 2.802 -9.689 1.00 0.00 C ATOM 0 HA PRO A 5 9.331 0.835 -8.468 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.526 1.218 -11.213 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.195 0.306 -10.530 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.263 3.185 -11.413 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.015 1.983 -11.677 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.792 3.864 -9.720 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.100 2.264 -9.535 1.00 0.00 H new ATOM 76 N PRO A 6 11.550 1.735 -9.373 1.00 0.00 N ATOM 77 CA PRO A 6 12.884 2.337 -9.454 1.00 0.00 C ATOM 78 C PRO A 6 13.077 3.149 -10.730 1.00 0.00 C ATOM 79 O PRO A 6 12.206 3.175 -11.600 1.00 0.00 O ATOM 80 CB PRO A 6 13.820 1.126 -9.444 1.00 0.00 C ATOM 81 CG PRO A 6 12.998 0.006 -9.982 1.00 0.00 C ATOM 82 CD PRO A 6 11.590 0.270 -9.526 1.00 0.00 C ATOM 0 HA PRO A 6 13.065 3.040 -8.640 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.701 1.302 -10.061 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.175 0.908 -8.437 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.055 -0.033 -11.070 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.355 -0.954 -9.610 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.859 -0.078 -10.256 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.370 -0.238 -8.587 1.00 0.00 H new ATOM 90 N CYS A 7 14.224 3.811 -10.836 1.00 0.00 N ATOM 91 CA CYS A 7 14.533 4.625 -12.006 1.00 0.00 C ATOM 92 C CYS A 7 14.822 3.745 -13.219 1.00 0.00 C ATOM 93 O CYS A 7 14.776 2.518 -13.134 1.00 0.00 O ATOM 94 CB CYS A 7 15.732 5.530 -11.721 1.00 0.00 C ATOM 95 SG CYS A 7 15.290 7.148 -11.010 1.00 0.00 S ATOM 0 H CYS A 7 14.956 3.800 -10.125 1.00 0.00 H new ATOM 0 HA CYS A 7 13.664 5.244 -12.227 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.407 5.016 -11.036 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.281 5.691 -12.649 1.00 0.00 H new ATOM 100 N ARG A 8 15.120 4.382 -14.347 1.00 0.00 N ATOM 101 CA ARG A 8 15.416 3.659 -15.577 1.00 0.00 C ATOM 102 C ARG A 8 16.526 2.636 -15.354 1.00 0.00 C ATOM 103 O ARG A 8 17.106 2.561 -14.270 1.00 0.00 O ATOM 104 CB ARG A 8 15.822 4.635 -16.683 1.00 0.00 C ATOM 105 CG ARG A 8 14.642 5.226 -17.438 1.00 0.00 C ATOM 106 CD ARG A 8 15.101 6.172 -18.536 1.00 0.00 C ATOM 107 NE ARG A 8 15.694 5.456 -19.663 1.00 0.00 N ATOM 108 CZ ARG A 8 16.356 6.054 -20.647 1.00 0.00 C ATOM 109 NH1 ARG A 8 16.510 7.371 -20.642 1.00 0.00 N ATOM 110 NH2 ARG A 8 16.867 5.334 -21.637 1.00 0.00 N ATOM 0 H ARG A 8 15.163 5.397 -14.434 1.00 0.00 H new ATOM 0 HA ARG A 8 14.514 3.129 -15.882 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.405 5.445 -16.245 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.473 4.120 -17.389 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.048 4.423 -17.873 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.995 5.760 -16.743 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.253 6.760 -18.886 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.829 6.874 -18.129 1.00 0.00 H new ATOM 0 HE ARG A 8 15.594 4.441 -19.696 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.120 7.927 -19.881 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.019 7.828 -21.399 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.752 4.321 -21.643 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.375 5.794 -22.392 1.00 0.00 H new ATOM 124 N PHE A 9 16.816 1.850 -16.385 1.00 0.00 N ATOM 125 CA PHE A 9 17.855 0.831 -16.301 1.00 0.00 C ATOM 126 C PHE A 9 19.197 1.452 -15.923 1.00 0.00 C ATOM 127 O PHE A 9 19.749 2.264 -16.667 1.00 0.00 O ATOM 128 CB PHE A 9 17.981 0.089 -17.633 1.00 0.00 C ATOM 129 CG PHE A 9 19.067 -0.948 -17.642 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.164 -1.878 -16.619 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.992 -0.994 -18.673 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.163 -2.833 -16.624 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.993 -1.947 -18.684 1.00 0.00 C ATOM 134 CZ PHE A 9 21.078 -2.868 -17.658 1.00 0.00 C ATOM 0 H PHE A 9 16.346 1.899 -17.289 1.00 0.00 H new ATOM 0 HA PHE A 9 17.571 0.122 -15.524 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.030 -0.391 -17.864 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.174 0.812 -18.426 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.451 -1.856 -15.808 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.930 -0.276 -19.478 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.228 -3.551 -15.820 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.708 -1.972 -19.493 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.859 -3.614 -17.664 1.00 0.00 H new ATOM 144 N CYS A 10 19.715 1.065 -14.763 1.00 0.00 N ATOM 145 CA CYS A 10 20.991 1.583 -14.284 1.00 0.00 C ATOM 146 C CYS A 10 20.903 3.083 -14.017 1.00 0.00 C ATOM 147 O CYS A 10 21.892 3.806 -14.146 1.00 0.00 O ATOM 148 CB CYS A 10 22.096 1.299 -15.304 1.00 0.00 C ATOM 149 SG CYS A 10 22.918 -0.311 -15.080 1.00 0.00 S ATOM 0 H CYS A 10 19.271 0.394 -14.136 1.00 0.00 H new ATOM 0 HA CYS A 10 21.232 1.079 -13.348 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.670 1.341 -16.306 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.845 2.089 -15.242 1.00 0.00 H new ATOM 154 N TYR A 11 19.714 3.544 -13.645 1.00 0.00 N ATOM 155 CA TYR A 11 19.496 4.957 -13.362 1.00 0.00 C ATOM 156 C TYR A 11 19.131 5.169 -11.896 1.00 0.00 C ATOM 157 O TYR A 11 18.933 4.211 -11.148 1.00 0.00 O ATOM 158 CB TYR A 11 18.390 5.514 -14.260 1.00 0.00 C ATOM 159 CG TYR A 11 18.890 6.016 -15.596 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.797 5.274 -16.343 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.457 7.232 -16.110 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.257 5.729 -17.564 1.00 0.00 C ATOM 163 CE2 TYR A 11 18.910 7.694 -17.330 1.00 0.00 C ATOM 164 CZ TYR A 11 19.810 6.939 -18.053 1.00 0.00 C ATOM 165 OH TYR A 11 20.266 7.396 -19.269 1.00 0.00 O ATOM 0 H TYR A 11 18.886 2.959 -13.532 1.00 0.00 H new ATOM 0 HA TYR A 11 20.424 5.490 -13.567 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.645 4.737 -14.429 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.887 6.329 -13.740 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.148 4.326 -15.963 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.754 7.826 -15.546 1.00 0.00 H new ATOM 0 HE1 TYR A 11 20.962 5.141 -18.132 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.562 8.641 -17.716 1.00 0.00 H new ATOM 0 HH TYR A 11 19.853 8.262 -19.469 1.00 0.00 H new ATOM 175 N HIS A 12 19.044 6.432 -11.491 1.00 0.00 N ATOM 176 CA HIS A 12 18.701 6.773 -10.115 1.00 0.00 C ATOM 177 C HIS A 12 18.300 8.240 -10.002 1.00 0.00 C ATOM 178 O HIS A 12 18.749 9.079 -10.783 1.00 0.00 O ATOM 179 CB HIS A 12 19.881 6.482 -9.187 1.00 0.00 C ATOM 180 CG HIS A 12 21.057 7.382 -9.412 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.301 6.917 -9.783 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.172 8.727 -9.319 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.131 7.937 -9.906 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.471 9.047 -9.631 1.00 0.00 N ATOM 0 H HIS A 12 19.206 7.237 -12.097 1.00 0.00 H new ATOM 0 HA HIS A 12 17.852 6.159 -9.815 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.552 6.580 -8.153 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.194 5.447 -9.325 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.389 9.420 -9.050 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.173 7.874 -10.184 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.862 9.989 -9.648 1.00 0.00 H new ATOM 192 N ARG A 13 17.450 8.542 -9.025 1.00 0.00 N ATOM 193 CA ARG A 13 16.987 9.908 -8.812 1.00 0.00 C ATOM 194 C ARG A 13 18.114 10.788 -8.279 1.00 0.00 C ATOM 195 O ARG A 13 18.657 10.534 -7.204 1.00 0.00 O ATOM 196 CB ARG A 13 15.809 9.923 -7.835 1.00 0.00 C ATOM 197 CG ARG A 13 14.838 11.068 -8.069 1.00 0.00 C ATOM 198 CD ARG A 13 14.021 11.370 -6.822 1.00 0.00 C ATOM 199 NE ARG A 13 14.714 12.288 -5.923 1.00 0.00 N ATOM 200 CZ ARG A 13 14.218 12.690 -4.758 1.00 0.00 C ATOM 201 NH1 ARG A 13 13.033 12.256 -4.353 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.909 13.527 -3.995 1.00 0.00 N ATOM 0 H ARG A 13 17.069 7.860 -8.370 1.00 0.00 H new ATOM 0 HA ARG A 13 16.660 10.308 -9.772 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.270 8.979 -7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.193 9.986 -6.817 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.390 11.959 -8.368 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.169 10.816 -8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.063 11.801 -7.112 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.806 10.440 -6.295 1.00 0.00 H new ATOM 0 HE ARG A 13 15.629 12.640 -6.205 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.499 11.612 -4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.655 12.566 -3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.822 13.862 -4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.527 13.835 -3.101 1.00 0.00 H new ATOM 216 N ASP A 14 18.460 11.821 -9.038 1.00 0.00 N ATOM 217 CA ASP A 14 19.522 12.739 -8.642 1.00 0.00 C ATOM 218 C ASP A 14 18.983 13.829 -7.721 1.00 0.00 C ATOM 219 O ASP A 14 17.830 13.782 -7.295 1.00 0.00 O ATOM 220 CB ASP A 14 20.166 13.371 -9.877 1.00 0.00 C ATOM 221 CG ASP A 14 19.285 14.428 -10.513 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.184 14.077 -10.986 1.00 0.00 O ATOM 223 OD2 ASP A 14 19.697 15.607 -10.539 1.00 0.00 O ATOM 0 H ASP A 14 18.021 12.044 -9.931 1.00 0.00 H new ATOM 0 HA ASP A 14 20.276 12.170 -8.099 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.120 13.818 -9.597 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.381 12.593 -10.609 1.00 0.00 H new ATOM 228 N GLY A 15 19.826 14.811 -7.417 1.00 0.00 N ATOM 229 CA GLY A 15 19.417 15.899 -6.548 1.00 0.00 C ATOM 230 C GLY A 15 18.336 16.762 -7.168 1.00 0.00 C ATOM 231 O GLY A 15 17.538 17.374 -6.459 1.00 0.00 O ATOM 0 H GLY A 15 20.786 14.872 -7.757 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.054 15.490 -5.605 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.283 16.519 -6.315 1.00 0.00 H new ATOM 235 N SER A 16 18.312 16.813 -8.496 1.00 0.00 N ATOM 236 CA SER A 16 17.326 17.613 -9.213 1.00 0.00 C ATOM 237 C SER A 16 15.956 16.941 -9.183 1.00 0.00 C ATOM 238 O SER A 16 14.928 17.595 -9.350 1.00 0.00 O ATOM 239 CB SER A 16 17.768 17.830 -10.661 1.00 0.00 C ATOM 240 OG SER A 16 19.078 18.368 -10.719 1.00 0.00 O ATOM 0 H SER A 16 18.964 16.310 -9.097 1.00 0.00 H new ATOM 0 HA SER A 16 17.249 18.580 -8.716 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.736 16.883 -11.200 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.072 18.504 -11.160 1.00 0.00 H new ATOM 0 HG SER A 16 19.733 17.641 -10.662 1.00 0.00 H new ATOM 246 N GLY A 17 15.953 15.629 -8.969 1.00 0.00 N ATOM 247 CA GLY A 17 14.706 14.888 -8.921 1.00 0.00 C ATOM 248 C GLY A 17 14.416 14.156 -10.216 1.00 0.00 C ATOM 249 O GLY A 17 13.258 13.994 -10.599 1.00 0.00 O ATOM 0 H GLY A 17 16.792 15.066 -8.828 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.745 14.170 -8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.887 15.574 -8.704 1.00 0.00 H new ATOM 253 N ASN A 18 15.471 13.715 -10.894 1.00 0.00 N ATOM 254 CA ASN A 18 15.324 12.998 -12.155 1.00 0.00 C ATOM 255 C ASN A 18 16.231 11.772 -12.193 1.00 0.00 C ATOM 256 O ASN A 18 17.248 11.717 -11.500 1.00 0.00 O ATOM 257 CB ASN A 18 15.647 13.922 -13.331 1.00 0.00 C ATOM 258 CG ASN A 18 14.423 14.658 -13.841 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.313 14.126 -13.825 1.00 0.00 O ATOM 260 ND2 ASN A 18 14.621 15.889 -14.298 1.00 0.00 N ATOM 0 H ASN A 18 16.437 13.842 -10.591 1.00 0.00 H new ATOM 0 HA ASN A 18 14.289 12.665 -12.236 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.401 14.646 -13.024 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.079 13.336 -14.142 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.835 16.433 -14.655 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.559 16.290 -14.292 1.00 0.00 H new ATOM 267 N CYS A 19 15.857 10.791 -13.007 1.00 0.00 N ATOM 268 CA CYS A 19 16.635 9.565 -13.137 1.00 0.00 C ATOM 269 C CYS A 19 17.823 9.772 -14.072 1.00 0.00 C ATOM 270 O CYS A 19 17.679 10.321 -15.164 1.00 0.00 O ATOM 271 CB CYS A 19 15.753 8.429 -13.658 1.00 0.00 C ATOM 272 SG CYS A 19 14.280 8.103 -12.637 1.00 0.00 S ATOM 0 H CYS A 19 15.019 10.821 -13.587 1.00 0.00 H new ATOM 0 HA CYS A 19 17.014 9.298 -12.150 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.433 8.668 -14.672 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.349 7.519 -13.718 1.00 0.00 H new ATOM 277 N VAL A 20 18.997 9.327 -13.636 1.00 0.00 N ATOM 278 CA VAL A 20 20.210 9.461 -14.434 1.00 0.00 C ATOM 279 C VAL A 20 21.100 8.232 -14.292 1.00 0.00 C ATOM 280 O VAL A 20 21.169 7.622 -13.224 1.00 0.00 O ATOM 281 CB VAL A 20 21.013 10.712 -14.029 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.245 11.977 -14.383 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.341 10.676 -12.544 1.00 0.00 C ATOM 0 H VAL A 20 19.134 8.870 -12.734 1.00 0.00 H new ATOM 0 HA VAL A 20 19.896 9.560 -15.473 1.00 0.00 H new ATOM 0 HB VAL A 20 21.950 10.717 -14.585 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.827 12.850 -14.090 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.065 12.005 -15.458 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.291 11.983 -13.856 1.00 0.00 H new ATOM 0 HG21 VAL A 20 21.908 11.567 -12.275 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.416 10.647 -11.968 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.934 9.788 -12.324 1.00 0.00 H new ATOM 293 N TYR A 21 21.780 7.872 -15.374 1.00 0.00 N ATOM 294 CA TYR A 21 22.666 6.714 -15.372 1.00 0.00 C ATOM 295 C TYR A 21 23.667 6.796 -14.224 1.00 0.00 C ATOM 296 O TYR A 21 24.417 7.766 -14.108 1.00 0.00 O ATOM 297 CB TYR A 21 23.408 6.609 -16.705 1.00 0.00 C ATOM 298 CG TYR A 21 24.443 5.507 -16.737 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.062 4.173 -16.820 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.800 5.799 -16.684 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.004 3.162 -16.849 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.748 4.795 -16.715 1.00 0.00 C ATOM 303 CZ TYR A 21 26.345 3.479 -16.797 1.00 0.00 C ATOM 304 OH TYR A 21 27.287 2.475 -16.826 1.00 0.00 O ATOM 0 H TYR A 21 21.735 8.366 -16.265 1.00 0.00 H new ATOM 0 HA TYR A 21 22.055 5.822 -15.234 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.684 6.439 -17.502 1.00 0.00 H new ATOM 0 HB3 TYR A 21 23.896 7.561 -16.915 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.012 3.922 -16.863 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.119 6.829 -16.617 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.692 2.130 -16.912 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.799 5.039 -16.675 1.00 0.00 H new ATOM 0 HH TYR A 21 28.184 2.867 -16.783 1.00 0.00 H new ATOM 314 N ASP A 22 23.674 5.772 -13.379 1.00 0.00 N ATOM 315 CA ASP A 22 24.585 5.726 -12.240 1.00 0.00 C ATOM 316 C ASP A 22 26.029 5.571 -12.705 1.00 0.00 C ATOM 317 O ASP A 22 26.555 4.461 -12.769 1.00 0.00 O ATOM 318 CB ASP A 22 24.210 4.573 -11.307 1.00 0.00 C ATOM 319 CG ASP A 22 24.664 4.813 -9.880 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.851 5.148 -9.683 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.832 4.666 -8.961 1.00 0.00 O ATOM 0 H ASP A 22 23.059 4.962 -13.460 1.00 0.00 H new ATOM 0 HA ASP A 22 24.496 6.667 -11.697 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.129 4.433 -11.323 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.656 3.650 -11.677 1.00 0.00 H new ATOM 326 N ALA A 23 26.664 6.693 -13.030 1.00 0.00 N ATOM 327 CA ALA A 23 28.048 6.682 -13.488 1.00 0.00 C ATOM 328 C ALA A 23 28.990 6.230 -12.378 1.00 0.00 C ATOM 329 O ALA A 23 30.138 5.864 -12.634 1.00 0.00 O ATOM 330 CB ALA A 23 28.447 8.060 -13.994 1.00 0.00 C ATOM 0 H ALA A 23 26.242 7.620 -12.985 1.00 0.00 H new ATOM 0 HA ALA A 23 28.128 5.969 -14.308 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.483 8.037 -14.333 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.800 8.344 -14.824 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.345 8.787 -13.188 1.00 0.00 H new ATOM 336 N TYR A 24 28.500 6.259 -11.143 1.00 0.00 N ATOM 337 CA TYR A 24 29.300 5.856 -9.993 1.00 0.00 C ATOM 338 C TYR A 24 29.216 4.348 -9.773 1.00 0.00 C ATOM 339 O TYR A 24 29.790 3.815 -8.825 1.00 0.00 O ATOM 340 CB TYR A 24 28.833 6.593 -8.737 1.00 0.00 C ATOM 341 CG TYR A 24 29.554 7.901 -8.499 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.679 8.842 -9.514 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.110 8.195 -7.261 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.337 10.038 -9.302 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.769 9.389 -7.039 1.00 0.00 C ATOM 346 CZ TYR A 24 30.880 10.307 -8.063 1.00 0.00 C ATOM 347 OH TYR A 24 31.536 11.497 -7.847 1.00 0.00 O ATOM 0 H TYR A 24 27.552 6.558 -10.913 1.00 0.00 H new ATOM 0 HA TYR A 24 30.339 6.118 -10.195 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.763 6.787 -8.816 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.977 5.946 -7.872 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.254 8.635 -10.485 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.026 7.478 -6.458 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.426 10.758 -10.102 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.195 9.602 -6.070 1.00 0.00 H new ATOM 0 HH TYR A 24 31.858 11.530 -6.922 1.00 0.00 H new ATOM 357 N GLY A 25 28.495 3.667 -10.658 1.00 0.00 N ATOM 358 CA GLY A 25 28.349 2.227 -10.545 1.00 0.00 C ATOM 359 C GLY A 25 26.899 1.800 -10.426 1.00 0.00 C ATOM 360 O GLY A 25 26.315 1.854 -9.343 1.00 0.00 O ATOM 0 H GLY A 25 28.009 4.086 -11.451 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.795 1.750 -11.418 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.901 1.876 -9.673 1.00 0.00 H new ATOM 364 N CYS A 26 26.315 1.375 -11.541 1.00 0.00 N ATOM 365 CA CYS A 26 24.925 0.939 -11.559 1.00 0.00 C ATOM 366 C CYS A 26 24.825 -0.568 -11.341 1.00 0.00 C ATOM 367 O CYS A 26 23.858 -1.204 -11.760 1.00 0.00 O ATOM 368 CB CYS A 26 24.266 1.318 -12.887 1.00 0.00 C ATOM 369 SG CYS A 26 24.781 0.283 -14.294 1.00 0.00 S ATOM 0 H CYS A 26 26.784 1.323 -12.445 1.00 0.00 H new ATOM 0 HA CYS A 26 24.402 1.442 -10.745 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.184 1.249 -12.776 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.498 2.359 -13.111 1.00 0.00 H new ATOM 374 N GLY A 27 25.832 -1.133 -10.682 1.00 0.00 N ATOM 375 CA GLY A 27 25.838 -2.561 -10.420 1.00 0.00 C ATOM 376 C GLY A 27 27.038 -3.257 -11.031 1.00 0.00 C ATOM 377 O GLY A 27 27.093 -3.465 -12.242 1.00 0.00 O ATOM 0 H GLY A 27 26.643 -0.628 -10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.833 -2.730 -9.343 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.924 -3.004 -10.816 1.00 0.00 H new ATOM 381 N ALA A 28 28.003 -3.617 -10.191 1.00 0.00 N ATOM 382 CA ALA A 28 29.207 -4.294 -10.655 1.00 0.00 C ATOM 383 C ALA A 28 30.016 -4.840 -9.484 1.00 0.00 C ATOM 384 O ALA A 28 30.925 -4.178 -8.982 1.00 0.00 O ATOM 385 CB ALA A 28 30.056 -3.347 -11.490 1.00 0.00 C ATOM 0 H ALA A 28 27.974 -3.451 -9.185 1.00 0.00 H new ATOM 0 HA ALA A 28 28.904 -5.136 -11.277 1.00 0.00 H new ATOM 0 HB1 ALA A 28 30.952 -3.866 -11.830 1.00 0.00 H new ATOM 0 HB2 ALA A 28 29.482 -3.009 -12.353 1.00 0.00 H new ATOM 0 HB3 ALA A 28 30.342 -2.486 -10.886 1.00 0.00 H new ATOM 391 N VAL A 29 29.680 -6.051 -9.052 1.00 0.00 N ATOM 392 CA VAL A 29 30.376 -6.687 -7.939 1.00 0.00 C ATOM 393 C VAL A 29 31.549 -7.527 -8.432 1.00 0.00 C ATOM 394 O VAL A 29 32.589 -7.604 -7.778 1.00 0.00 O ATOM 395 CB VAL A 29 29.426 -7.581 -7.121 1.00 0.00 C ATOM 396 CG1 VAL A 29 28.359 -6.741 -6.435 1.00 0.00 C ATOM 397 CG2 VAL A 29 28.793 -8.640 -8.011 1.00 0.00 C ATOM 0 H VAL A 29 28.930 -6.612 -9.456 1.00 0.00 H new ATOM 0 HA VAL A 29 30.750 -5.887 -7.300 1.00 0.00 H new ATOM 0 HB VAL A 29 30.006 -8.087 -6.350 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.697 -7.391 -5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.835 -6.025 -5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.779 -6.205 -7.186 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.125 -9.263 -7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.226 -8.156 -8.806 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.574 -9.261 -8.449 1.00 0.00 H new TER 407 VAL A 29