USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -147:sc= 0.202 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0396 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.249 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.893 K(o=-0.89,f=-0.25) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.364 0.354 -2.200 1.00 0.00 N ATOM 2 CA THR A 1 -8.589 1.541 -2.665 1.00 0.00 C ATOM 3 C THR A 1 -7.419 1.840 -1.729 1.00 0.00 C ATOM 4 O THR A 1 -7.408 1.395 -0.581 1.00 0.00 O ATOM 5 CB THR A 1 -9.531 2.750 -2.738 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.429 2.760 -1.641 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.357 2.788 -4.008 1.00 0.00 C ATOM 0 H1 THR A 1 -9.739 -0.159 -3.023 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.741 -0.275 -1.654 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.152 0.668 -1.599 1.00 0.00 H new ATOM 0 HA THR A 1 -8.176 1.330 -3.651 1.00 0.00 H new ATOM 0 HB THR A 1 -8.879 3.623 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.018 3.540 -1.708 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.001 3.667 -3.997 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.694 2.835 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.970 1.889 -4.070 1.00 0.00 H new ATOM 17 N PRO A 2 -6.415 2.604 -2.207 1.00 0.00 N ATOM 18 CA PRO A 2 -5.234 2.961 -1.409 1.00 0.00 C ATOM 19 C PRO A 2 -5.479 4.138 -0.466 1.00 0.00 C ATOM 20 O PRO A 2 -4.635 5.027 -0.332 1.00 0.00 O ATOM 21 CB PRO A 2 -4.212 3.329 -2.483 1.00 0.00 C ATOM 22 CG PRO A 2 -5.027 3.902 -3.593 1.00 0.00 C ATOM 23 CD PRO A 2 -6.349 3.177 -3.569 1.00 0.00 C ATOM 0 HA PRO A 2 -4.924 2.153 -0.747 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.486 4.051 -2.109 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.651 2.455 -2.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.170 4.974 -3.457 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.527 3.766 -4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.181 3.856 -3.758 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.393 2.400 -4.332 1.00 0.00 H new ATOM 31 N TYR A 3 -6.626 4.121 0.203 1.00 0.00 N ATOM 32 CA TYR A 3 -6.973 5.166 1.152 1.00 0.00 C ATOM 33 C TYR A 3 -6.616 4.719 2.566 1.00 0.00 C ATOM 34 O TYR A 3 -5.808 5.360 3.238 1.00 0.00 O ATOM 35 CB TYR A 3 -8.461 5.505 1.058 1.00 0.00 C ATOM 36 CG TYR A 3 -8.745 6.866 0.459 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.076 8.001 0.908 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.682 7.017 -0.555 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.335 9.244 0.362 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.945 8.256 -1.106 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.270 9.366 -0.643 1.00 0.00 C ATOM 42 OH TYR A 3 -9.530 10.605 -1.188 1.00 0.00 O ATOM 0 H TYR A 3 -7.332 3.391 0.104 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.404 6.064 0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.959 4.744 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.897 5.460 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.343 7.909 1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.214 6.151 -0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.807 10.115 0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.675 8.355 -1.895 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.213 10.519 -1.885 1.00 0.00 H new ATOM 52 N PRO A 4 -7.207 3.598 3.037 1.00 0.00 N ATOM 53 CA PRO A 4 -6.945 3.062 4.363 1.00 0.00 C ATOM 54 C PRO A 4 -5.843 1.994 4.377 1.00 0.00 C ATOM 55 O PRO A 4 -5.649 1.321 5.392 1.00 0.00 O ATOM 56 CB PRO A 4 -8.293 2.440 4.715 1.00 0.00 C ATOM 57 CG PRO A 4 -8.829 1.932 3.413 1.00 0.00 C ATOM 58 CD PRO A 4 -8.182 2.753 2.318 1.00 0.00 C ATOM 0 HA PRO A 4 -6.588 3.822 5.058 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.180 1.633 5.439 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.964 3.175 5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.600 0.874 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.914 2.029 3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.693 2.119 1.579 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.916 3.356 1.784 1.00 0.00 H new ATOM 66 N VAL A 5 -5.119 1.834 3.259 1.00 0.00 N ATOM 67 CA VAL A 5 -4.053 0.838 3.194 1.00 0.00 C ATOM 68 C VAL A 5 -2.701 1.478 3.493 1.00 0.00 C ATOM 69 O VAL A 5 -2.096 2.113 2.630 1.00 0.00 O ATOM 70 CB VAL A 5 -3.990 0.117 1.824 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.911 -1.390 2.018 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.185 0.483 0.948 1.00 0.00 C ATOM 0 H VAL A 5 -5.253 2.374 2.404 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.285 0.089 3.951 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.087 0.451 1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.867 -1.880 1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.016 -1.637 2.589 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.793 -1.734 2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.111 -0.039 -0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.107 0.191 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.192 1.559 0.773 1.00 0.00 H new ATOM 82 N ASN A 6 -2.241 1.306 4.727 1.00 0.00 N ATOM 83 CA ASN A 6 -0.959 1.862 5.159 1.00 0.00 C ATOM 84 C ASN A 6 0.176 0.872 4.915 1.00 0.00 C ATOM 85 O ASN A 6 -0.066 -0.309 4.652 1.00 0.00 O ATOM 86 CB ASN A 6 -1.004 2.257 6.642 1.00 0.00 C ATOM 87 CG ASN A 6 -1.522 1.148 7.548 1.00 0.00 C ATOM 88 OD1 ASN A 6 -1.515 -0.028 7.182 1.00 0.00 O ATOM 89 ND2 ASN A 6 -1.974 1.520 8.741 1.00 0.00 N ATOM 0 H ASN A 6 -2.737 0.785 5.450 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.771 2.757 4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.003 2.542 6.965 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.638 3.136 6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.332 0.821 9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.963 2.505 9.006 1.00 0.00 H new ATOM 96 N CYS A 7 1.416 1.357 5.009 1.00 0.00 N ATOM 97 CA CYS A 7 2.591 0.499 4.798 1.00 0.00 C ATOM 98 C CYS A 7 3.901 1.265 4.962 1.00 0.00 C ATOM 99 O CYS A 7 3.915 2.490 5.109 1.00 0.00 O ATOM 100 CB CYS A 7 2.566 -0.133 3.397 1.00 0.00 C ATOM 101 SG CYS A 7 2.255 1.052 2.046 1.00 0.00 S ATOM 0 H CYS A 7 1.635 2.329 5.227 1.00 0.00 H new ATOM 0 HA CYS A 7 2.542 -0.279 5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.520 -0.629 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.796 -0.904 3.373 1.00 0.00 H new ATOM 106 N LYS A 8 5.002 0.516 4.902 1.00 0.00 N ATOM 107 CA LYS A 8 6.345 1.078 5.001 1.00 0.00 C ATOM 108 C LYS A 8 7.130 0.742 3.731 1.00 0.00 C ATOM 109 O LYS A 8 7.771 1.611 3.137 1.00 0.00 O ATOM 110 CB LYS A 8 7.072 0.539 6.239 1.00 0.00 C ATOM 111 CG LYS A 8 6.250 0.632 7.518 1.00 0.00 C ATOM 112 CD LYS A 8 7.075 1.164 8.681 1.00 0.00 C ATOM 113 CE LYS A 8 6.351 0.977 10.008 1.00 0.00 C ATOM 114 NZ LYS A 8 7.282 0.588 11.106 1.00 0.00 N ATOM 0 H LYS A 8 4.986 -0.497 4.783 1.00 0.00 H new ATOM 0 HA LYS A 8 6.270 2.161 5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.343 -0.503 6.066 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.002 1.092 6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.392 1.284 7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.858 -0.353 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.035 0.649 8.713 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.285 2.222 8.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.842 1.903 10.276 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.583 0.212 9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.747 0.472 11.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.749 -0.309 10.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.000 1.330 11.231 1.00 0.00 H new ATOM 128 N THR A 9 7.050 -0.526 3.308 1.00 0.00 N ATOM 129 CA THR A 9 7.722 -0.993 2.096 1.00 0.00 C ATOM 130 C THR A 9 6.690 -1.385 1.029 1.00 0.00 C ATOM 131 O THR A 9 5.485 -1.223 1.232 1.00 0.00 O ATOM 132 CB THR A 9 8.639 -2.180 2.414 1.00 0.00 C ATOM 133 OG1 THR A 9 7.973 -3.131 3.226 1.00 0.00 O ATOM 134 CG2 THR A 9 9.911 -1.776 3.129 1.00 0.00 C ATOM 0 H THR A 9 6.521 -1.250 3.794 1.00 0.00 H new ATOM 0 HA THR A 9 8.333 -0.180 1.705 1.00 0.00 H new ATOM 0 HB THR A 9 8.902 -2.607 1.446 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.576 -3.880 3.415 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.515 -2.662 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.475 -1.083 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.660 -1.292 4.073 1.00 0.00 H new ATOM 142 N ASP A 10 7.168 -1.892 -0.112 1.00 0.00 N ATOM 143 CA ASP A 10 6.285 -2.292 -1.213 1.00 0.00 C ATOM 144 C ASP A 10 5.295 -3.382 -0.791 1.00 0.00 C ATOM 145 O ASP A 10 4.081 -3.171 -0.808 1.00 0.00 O ATOM 146 CB ASP A 10 7.110 -2.780 -2.410 1.00 0.00 C ATOM 147 CG ASP A 10 7.361 -1.685 -3.428 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.508 -1.495 -4.320 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.412 -1.018 -3.335 1.00 0.00 O ATOM 0 H ASP A 10 8.161 -2.035 -0.297 1.00 0.00 H new ATOM 0 HA ASP A 10 5.711 -1.411 -1.499 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.065 -3.167 -2.055 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.590 -3.608 -2.892 1.00 0.00 H new ATOM 154 N ARG A 11 5.820 -4.552 -0.421 1.00 0.00 N ATOM 155 CA ARG A 11 4.978 -5.681 -0.011 1.00 0.00 C ATOM 156 C ARG A 11 4.297 -5.461 1.346 1.00 0.00 C ATOM 157 O ARG A 11 3.596 -6.350 1.835 1.00 0.00 O ATOM 158 CB ARG A 11 5.812 -6.964 0.032 1.00 0.00 C ATOM 159 CG ARG A 11 5.872 -7.691 -1.302 1.00 0.00 C ATOM 160 CD ARG A 11 7.289 -7.733 -1.854 1.00 0.00 C ATOM 161 NE ARG A 11 7.497 -6.746 -2.916 1.00 0.00 N ATOM 162 CZ ARG A 11 8.535 -6.760 -3.755 1.00 0.00 C ATOM 163 NH1 ARG A 11 9.468 -7.706 -3.662 1.00 0.00 N ATOM 164 NH2 ARG A 11 8.645 -5.821 -4.690 1.00 0.00 N ATOM 0 H ARG A 11 6.822 -4.744 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 11 4.186 -5.769 -0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.826 -6.719 0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.395 -7.634 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.498 -8.708 -1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.217 -7.194 -2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.998 -7.550 -1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.497 -8.730 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 11 6.807 -6.003 -3.021 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.393 -8.428 -2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.258 -7.709 -4.308 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.937 -5.091 -4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.438 -5.831 -5.332 1.00 0.00 H new ATOM 178 N ASP A 12 4.464 -4.279 1.944 1.00 0.00 N ATOM 179 CA ASP A 12 3.825 -3.985 3.223 1.00 0.00 C ATOM 180 C ASP A 12 2.357 -3.683 2.997 1.00 0.00 C ATOM 181 O ASP A 12 1.513 -3.953 3.853 1.00 0.00 O ATOM 182 CB ASP A 12 4.510 -2.810 3.919 1.00 0.00 C ATOM 183 CG ASP A 12 5.498 -3.243 4.990 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.925 -4.418 4.980 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.849 -2.398 5.838 1.00 0.00 O ATOM 0 H ASP A 12 5.030 -3.519 1.566 1.00 0.00 H new ATOM 0 HA ASP A 12 3.919 -4.857 3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.031 -2.209 3.174 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.751 -2.171 4.371 1.00 0.00 H new ATOM 190 N CYS A 13 2.057 -3.148 1.816 1.00 0.00 N ATOM 191 CA CYS A 13 0.693 -2.841 1.442 1.00 0.00 C ATOM 192 C CYS A 13 0.071 -4.026 0.697 1.00 0.00 C ATOM 193 O CYS A 13 -0.885 -3.856 -0.059 1.00 0.00 O ATOM 194 CB CYS A 13 0.658 -1.589 0.569 1.00 0.00 C ATOM 195 SG CYS A 13 -0.633 -0.398 1.033 1.00 0.00 S ATOM 0 H CYS A 13 2.750 -2.920 1.103 1.00 0.00 H new ATOM 0 HA CYS A 13 0.113 -2.654 2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.628 -1.095 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.507 -1.887 -0.469 1.00 0.00 H new ATOM 200 N VAL A 14 0.622 -5.232 0.921 1.00 0.00 N ATOM 201 CA VAL A 14 0.119 -6.443 0.277 1.00 0.00 C ATOM 202 C VAL A 14 -1.395 -6.587 0.458 1.00 0.00 C ATOM 203 O VAL A 14 -2.072 -7.180 -0.383 1.00 0.00 O ATOM 204 CB VAL A 14 0.837 -7.704 0.809 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.290 -8.116 2.172 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.725 -8.843 -0.194 1.00 0.00 C ATOM 0 H VAL A 14 1.415 -5.387 1.544 1.00 0.00 H new ATOM 0 HA VAL A 14 0.331 -6.348 -0.788 1.00 0.00 H new ATOM 0 HB VAL A 14 1.893 -7.465 0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.814 -9.006 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.439 -7.305 2.884 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.775 -8.332 2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.236 -9.723 0.196 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.326 -9.078 -0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.185 -8.545 -1.136 1.00 0.00 H new ATOM 216 N MET A 15 -1.926 -6.017 1.549 1.00 0.00 N ATOM 217 CA MET A 15 -3.364 -6.061 1.815 1.00 0.00 C ATOM 218 C MET A 15 -4.145 -5.464 0.638 1.00 0.00 C ATOM 219 O MET A 15 -5.303 -5.813 0.412 1.00 0.00 O ATOM 220 CB MET A 15 -3.693 -5.301 3.104 1.00 0.00 C ATOM 221 CG MET A 15 -3.324 -6.057 4.372 1.00 0.00 C ATOM 222 SD MET A 15 -1.730 -5.548 5.045 1.00 0.00 S ATOM 223 CE MET A 15 -1.583 -6.664 6.437 1.00 0.00 C ATOM 0 H MET A 15 -1.381 -5.523 2.256 1.00 0.00 H new ATOM 0 HA MET A 15 -3.659 -7.103 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.168 -4.346 3.096 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.760 -5.079 3.122 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.098 -5.899 5.123 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.300 -7.126 4.159 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.645 -6.474 6.958 1.00 0.00 H new ATOM 0 HE2 MET A 15 -2.417 -6.505 7.121 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.598 -7.694 6.081 1.00 0.00 H new ATOM 233 N CYS A 16 -3.491 -4.570 -0.113 1.00 0.00 N ATOM 234 CA CYS A 16 -4.107 -3.932 -1.270 1.00 0.00 C ATOM 235 C CYS A 16 -3.981 -4.823 -2.510 1.00 0.00 C ATOM 236 O CYS A 16 -4.946 -4.992 -3.257 1.00 0.00 O ATOM 237 CB CYS A 16 -3.453 -2.571 -1.533 1.00 0.00 C ATOM 238 SG CYS A 16 -4.502 -1.401 -2.458 1.00 0.00 S ATOM 0 H CYS A 16 -2.531 -4.275 0.066 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.166 -3.783 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.182 -2.121 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.527 -2.727 -2.087 1.00 0.00 H new ATOM 243 N GLY A 17 -2.792 -5.396 -2.723 1.00 0.00 N ATOM 244 CA GLY A 17 -2.585 -6.263 -3.875 1.00 0.00 C ATOM 245 C GLY A 17 -1.241 -6.976 -3.857 1.00 0.00 C ATOM 246 O GLY A 17 -0.528 -6.954 -2.852 1.00 0.00 O ATOM 0 H GLY A 17 -1.976 -5.276 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.382 -7.006 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.662 -5.670 -4.786 1.00 0.00 H new ATOM 250 N LEU A 18 -0.899 -7.604 -4.983 1.00 0.00 N ATOM 251 CA LEU A 18 0.360 -8.325 -5.121 1.00 0.00 C ATOM 252 C LEU A 18 1.455 -7.414 -5.670 1.00 0.00 C ATOM 253 O LEU A 18 1.736 -7.405 -6.871 1.00 0.00 O ATOM 254 CB LEU A 18 0.186 -9.549 -6.022 1.00 0.00 C ATOM 255 CG LEU A 18 -0.591 -10.709 -5.395 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.466 -11.391 -6.437 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.365 -11.708 -4.757 1.00 0.00 C ATOM 0 H LEU A 18 -1.485 -7.625 -5.818 1.00 0.00 H new ATOM 0 HA LEU A 18 0.662 -8.663 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.325 -9.240 -6.934 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.172 -9.909 -6.315 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.239 -10.309 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.011 -12.213 -5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.175 -10.670 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.840 -11.779 -7.241 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.205 -12.526 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.039 -12.103 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.946 -11.211 -3.980 1.00 0.00 H new ATOM 269 N GLY A 19 2.058 -6.646 -4.776 1.00 0.00 N ATOM 270 CA GLY A 19 3.116 -5.721 -5.160 1.00 0.00 C ATOM 271 C GLY A 19 2.608 -4.299 -5.259 1.00 0.00 C ATOM 272 O GLY A 19 2.256 -3.834 -6.345 1.00 0.00 O ATOM 0 H GLY A 19 1.834 -6.644 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.924 -5.769 -4.430 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.535 -6.025 -6.119 1.00 0.00 H new ATOM 276 N ILE A 20 2.529 -3.621 -4.116 1.00 0.00 N ATOM 277 CA ILE A 20 2.014 -2.260 -4.062 1.00 0.00 C ATOM 278 C ILE A 20 3.097 -1.247 -3.719 1.00 0.00 C ATOM 279 O ILE A 20 3.959 -1.503 -2.880 1.00 0.00 O ATOM 280 CB ILE A 20 0.895 -2.148 -3.006 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.212 -3.500 -2.794 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.119 -1.086 -3.406 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.252 -4.152 -4.079 1.00 0.00 C ATOM 0 H ILE A 20 2.817 -3.996 -3.212 1.00 0.00 H new ATOM 0 HA ILE A 20 1.627 -2.036 -5.056 1.00 0.00 H new ATOM 0 HB ILE A 20 1.348 -1.846 -2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.904 -4.171 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.645 -3.365 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.899 -1.024 -2.647 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.380 -0.121 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.565 -1.352 -4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.727 -5.107 -3.852 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.968 -3.501 -4.580 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.605 -4.319 -4.732 1.00 0.00 H new ATOM 295 N SER A 21 3.020 -0.077 -4.348 1.00 0.00 N ATOM 296 CA SER A 21 3.968 0.995 -4.081 1.00 0.00 C ATOM 297 C SER A 21 3.510 1.764 -2.847 1.00 0.00 C ATOM 298 O SER A 21 2.341 2.139 -2.741 1.00 0.00 O ATOM 299 CB SER A 21 4.086 1.934 -5.287 1.00 0.00 C ATOM 300 OG SER A 21 2.841 2.083 -5.950 1.00 0.00 O ATOM 0 H SER A 21 2.311 0.150 -5.045 1.00 0.00 H new ATOM 0 HA SER A 21 4.954 0.566 -3.900 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.443 2.909 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.827 1.542 -5.984 1.00 0.00 H new ATOM 0 HG SER A 21 2.947 2.688 -6.713 1.00 0.00 H new ATOM 306 N CYS A 22 4.419 1.975 -1.901 1.00 0.00 N ATOM 307 CA CYS A 22 4.075 2.678 -0.670 1.00 0.00 C ATOM 308 C CYS A 22 4.481 4.149 -0.722 1.00 0.00 C ATOM 309 O CYS A 22 5.640 4.479 -0.981 1.00 0.00 O ATOM 310 CB CYS A 22 4.726 1.996 0.537 1.00 0.00 C ATOM 311 SG CYS A 22 3.860 2.296 2.112 1.00 0.00 S ATOM 0 H CYS A 22 5.391 1.672 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 22 2.991 2.636 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.768 0.922 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.755 2.345 0.627 1.00 0.00 H new ATOM 316 N LYS A 23 3.519 5.023 -0.439 1.00 0.00 N ATOM 317 CA LYS A 23 3.755 6.461 -0.412 1.00 0.00 C ATOM 318 C LYS A 23 4.048 6.890 1.019 1.00 0.00 C ATOM 319 O LYS A 23 4.496 6.069 1.812 1.00 0.00 O ATOM 320 CB LYS A 23 2.543 7.214 -0.979 1.00 0.00 C ATOM 321 CG LYS A 23 1.320 7.201 -0.071 1.00 0.00 C ATOM 322 CD LYS A 23 0.057 7.537 -0.844 1.00 0.00 C ATOM 323 CE LYS A 23 -1.049 8.043 0.070 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.688 9.281 -0.462 1.00 0.00 N ATOM 0 H LYS A 23 2.559 4.755 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 23 4.614 6.704 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.829 8.248 -1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.273 6.775 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.217 6.219 0.390 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.457 7.919 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.282 8.294 -1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.289 6.651 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.805 7.267 0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.639 8.243 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.436 9.593 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.972 10.030 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.102 9.084 -1.395 1.00 0.00 H new ATOM 338 N ASN A 24 3.799 8.167 1.327 1.00 0.00 N ATOM 339 CA ASN A 24 4.031 8.741 2.657 1.00 0.00 C ATOM 340 C ASN A 24 3.334 7.940 3.769 1.00 0.00 C ATOM 341 O ASN A 24 2.432 8.436 4.445 1.00 0.00 O ATOM 342 CB ASN A 24 3.559 10.202 2.686 1.00 0.00 C ATOM 343 CG ASN A 24 4.230 11.017 3.780 1.00 0.00 C ATOM 344 OD1 ASN A 24 4.919 10.475 4.647 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.032 12.331 3.744 1.00 0.00 N ATOM 0 H ASN A 24 3.427 8.838 0.654 1.00 0.00 H new ATOM 0 HA ASN A 24 5.103 8.695 2.849 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.762 10.664 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.479 10.227 2.831 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.457 12.930 4.451 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.455 12.740 3.009 1.00 0.00 H new ATOM 352 N GLY A 25 3.767 6.697 3.936 1.00 0.00 N ATOM 353 CA GLY A 25 3.207 5.815 4.941 1.00 0.00 C ATOM 354 C GLY A 25 1.885 5.193 4.522 1.00 0.00 C ATOM 355 O GLY A 25 1.154 4.671 5.368 1.00 0.00 O ATOM 0 H GLY A 25 4.512 6.278 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.922 5.021 5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.061 6.374 5.865 1.00 0.00 H new ATOM 359 N TYR A 26 1.562 5.240 3.224 1.00 0.00 N ATOM 360 CA TYR A 26 0.299 4.671 2.746 1.00 0.00 C ATOM 361 C TYR A 26 0.438 4.017 1.374 1.00 0.00 C ATOM 362 O TYR A 26 1.528 3.952 0.810 1.00 0.00 O ATOM 363 CB TYR A 26 -0.787 5.751 2.709 1.00 0.00 C ATOM 364 CG TYR A 26 -1.232 6.197 4.082 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.820 5.301 4.963 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.058 7.511 4.497 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.223 5.699 6.220 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.460 7.918 5.754 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.041 7.008 6.613 1.00 0.00 C ATOM 370 OH TYR A 26 -2.446 7.410 7.866 1.00 0.00 O ATOM 0 H TYR A 26 2.146 5.658 2.499 1.00 0.00 H new ATOM 0 HA TYR A 26 0.012 3.889 3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.413 6.614 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.649 5.371 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.964 4.275 4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.602 8.225 3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.679 4.989 6.894 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.320 8.943 6.063 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.245 8.362 7.985 1.00 0.00 H new ATOM 380 N CYS A 27 -0.685 3.521 0.854 1.00 0.00 N ATOM 381 CA CYS A 27 -0.718 2.852 -0.442 1.00 0.00 C ATOM 382 C CYS A 27 -0.830 3.854 -1.587 1.00 0.00 C ATOM 383 O CYS A 27 -1.568 4.836 -1.499 1.00 0.00 O ATOM 384 CB CYS A 27 -1.902 1.881 -0.499 1.00 0.00 C ATOM 385 SG CYS A 27 -1.431 0.143 -0.750 1.00 0.00 S ATOM 0 H CYS A 27 -1.592 3.572 1.318 1.00 0.00 H new ATOM 0 HA CYS A 27 0.218 2.305 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.468 1.962 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.568 2.185 -1.306 1.00 0.00 H new ATOM 390 N GLN A 28 -0.102 3.583 -2.667 1.00 0.00 N ATOM 391 CA GLN A 28 -0.120 4.436 -3.848 1.00 0.00 C ATOM 392 C GLN A 28 -1.201 3.973 -4.825 1.00 0.00 C ATOM 393 O GLN A 28 -1.970 4.781 -5.346 1.00 0.00 O ATOM 394 CB GLN A 28 1.245 4.408 -4.537 1.00 0.00 C ATOM 395 CG GLN A 28 2.183 5.518 -4.091 1.00 0.00 C ATOM 396 CD GLN A 28 3.346 5.715 -5.046 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.178 6.244 -6.144 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.536 5.291 -4.632 1.00 0.00 N ATOM 0 H GLN A 28 0.512 2.772 -2.747 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.343 5.456 -3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.719 3.446 -4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.099 4.480 -5.615 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.624 6.450 -4.007 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.568 5.287 -3.098 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.632 4.858 -3.714 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.353 5.399 -5.233 1.00 0.00 H new ATOM 407 N GLY A 29 -1.241 2.661 -5.068 1.00 0.00 N ATOM 408 CA GLY A 29 -2.212 2.084 -5.980 1.00 0.00 C ATOM 409 C GLY A 29 -1.869 0.646 -6.323 1.00 0.00 C ATOM 410 O GLY A 29 -0.939 0.393 -7.092 1.00 0.00 O ATOM 0 H GLY A 29 -0.609 1.983 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.204 2.125 -5.530 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.252 2.677 -6.894 1.00 0.00 H new ATOM 414 N CYS A 30 -2.603 -0.296 -5.735 1.00 0.00 N ATOM 415 CA CYS A 30 -2.363 -1.719 -5.962 1.00 0.00 C ATOM 416 C CYS A 30 -2.997 -2.192 -7.281 1.00 0.00 C ATOM 417 O CYS A 30 -2.759 -1.595 -8.332 1.00 0.00 O ATOM 418 CB CYS A 30 -2.877 -2.530 -4.764 1.00 0.00 C ATOM 419 SG CYS A 30 -4.615 -2.199 -4.321 1.00 0.00 S ATOM 0 H CYS A 30 -3.372 -0.098 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.289 -1.882 -6.054 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.767 -3.592 -4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.248 -2.318 -3.900 1.00 0.00 H new ATOM 424 N THR A 31 -3.793 -3.268 -7.231 1.00 0.00 N ATOM 425 CA THR A 31 -4.438 -3.806 -8.427 1.00 0.00 C ATOM 426 C THR A 31 -5.896 -3.340 -8.533 1.00 0.00 C ATOM 427 O THR A 31 -6.590 -3.783 -9.473 1.00 0.00 O ATOM 428 CB THR A 31 -4.369 -5.343 -8.421 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.342 -5.893 -7.549 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.017 -5.889 -7.995 1.00 0.00 C ATOM 431 OXT THR A 31 -6.332 -2.537 -7.678 1.00 0.00 O ATOM 0 H THR A 31 -4.003 -3.780 -6.374 1.00 0.00 H new ATOM 0 HA THR A 31 -3.902 -3.428 -9.297 1.00 0.00 H new ATOM 0 HB THR A 31 -4.553 -5.635 -9.455 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.279 -6.871 -7.564 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.042 -6.979 -8.014 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.248 -5.532 -8.680 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.789 -5.549 -6.985 1.00 0.00 H new TER 439 THR A 31