USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 VAL N :NH3+ -173:sc= -0.0011 (180deg=-0.0854) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.325 X(o=-0.33,f=-0.51) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -131:sc= -0.497 (180deg=-1.33) USER MOD Single : A 14 ASN : amide:sc= -0.0407 X(o=-0.041,f=-0.54) USER MOD Single : A 16 ASN :FLIP amide:sc= -2.36! C(o=-3.5!,f=-2.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -11.7! C(o=-12!,f=-14!) USER MOD Single : A 27 ASN :FLIP amide:sc= -4.64! C(o=-6.4!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.411 7.267 0.692 1.00 0.00 N ATOM 2 CA VAL A 1 11.511 7.398 -0.265 1.00 0.00 C ATOM 3 C VAL A 1 12.095 6.026 -0.424 1.00 0.00 C ATOM 4 O VAL A 1 12.295 5.618 -1.547 1.00 0.00 O ATOM 5 CB VAL A 1 12.505 8.519 0.184 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.308 8.162 1.449 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.380 8.850 -1.015 1.00 0.00 C ATOM 0 H1 VAL A 1 9.893 8.167 0.751 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.765 6.515 0.377 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.793 7.025 1.629 1.00 0.00 H new ATOM 0 HA VAL A 1 11.188 7.737 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 1 11.947 9.403 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.976 8.986 1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.622 7.985 2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.895 7.262 1.265 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.090 9.631 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.923 7.958 -1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.754 9.199 -1.837 1.00 0.00 H new ATOM 18 N GLY A 2 12.352 5.307 0.686 1.00 0.00 N ATOM 19 CA GLY A 2 12.653 3.910 0.616 1.00 0.00 C ATOM 20 C GLY A 2 11.371 3.361 1.141 1.00 0.00 C ATOM 21 O GLY A 2 11.202 2.970 2.277 1.00 0.00 O ATOM 0 H GLY A 2 12.351 5.693 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.868 3.577 -0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.510 3.634 1.230 1.00 0.00 H new ATOM 25 N CYS A 3 10.447 3.193 0.176 1.00 0.00 N ATOM 26 CA CYS A 3 9.104 2.760 0.525 1.00 0.00 C ATOM 27 C CYS A 3 8.932 1.376 -0.011 1.00 0.00 C ATOM 28 O CYS A 3 9.643 1.059 -0.953 1.00 0.00 O ATOM 29 CB CYS A 3 8.069 3.721 -0.110 1.00 0.00 C ATOM 30 SG CYS A 3 6.395 3.197 0.150 1.00 0.00 S ATOM 0 H CYS A 3 10.609 3.348 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 3 8.954 2.768 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.202 4.719 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.259 3.797 -1.181 1.00 0.00 H new ATOM 35 N GLU A 4 8.021 0.565 0.527 1.00 0.00 N ATOM 36 CA GLU A 4 7.772 -0.817 0.111 1.00 0.00 C ATOM 37 C GLU A 4 6.910 -1.527 1.138 1.00 0.00 C ATOM 38 O GLU A 4 5.825 -1.998 0.900 1.00 0.00 O ATOM 39 CB GLU A 4 9.098 -1.715 -0.095 1.00 0.00 C ATOM 40 CG GLU A 4 9.636 -1.543 -1.556 1.00 0.00 C ATOM 41 CD GLU A 4 11.000 -2.219 -1.634 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.052 -3.448 -1.750 1.00 0.00 O ATOM 43 OE2 GLU A 4 12.043 -1.479 -1.558 1.00 0.00 O ATOM 0 H GLU A 4 7.414 0.862 1.291 1.00 0.00 H new ATOM 0 HA GLU A 4 7.280 -0.723 -0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.864 -1.418 0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.871 -2.764 0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.947 -1.991 -2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.718 -0.486 -1.811 1.00 0.00 H new ATOM 50 N GLU A 5 7.397 -1.694 2.382 1.00 0.00 N ATOM 51 CA GLU A 5 6.621 -2.257 3.480 1.00 0.00 C ATOM 52 C GLU A 5 5.280 -1.570 3.421 1.00 0.00 C ATOM 53 O GLU A 5 4.263 -2.177 3.392 1.00 0.00 O ATOM 54 CB GLU A 5 7.221 -2.140 4.853 1.00 0.00 C ATOM 55 CG GLU A 5 8.518 -2.953 5.055 1.00 0.00 C ATOM 56 CD GLU A 5 8.960 -2.616 6.434 1.00 0.00 C ATOM 57 OE1 GLU A 5 8.436 -3.289 7.422 1.00 0.00 O ATOM 58 OE2 GLU A 5 9.789 -1.662 6.666 1.00 0.00 O ATOM 0 H GLU A 5 8.348 -1.437 2.645 1.00 0.00 H new ATOM 0 HA GLU A 5 6.571 -3.337 3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.430 -1.090 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.484 -2.466 5.587 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.337 -4.022 4.947 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.275 -2.682 4.319 1.00 0.00 H new ATOM 65 N CYS A 6 5.301 -0.212 3.593 1.00 0.00 N ATOM 66 CA CYS A 6 4.094 0.515 3.911 1.00 0.00 C ATOM 67 C CYS A 6 2.949 -0.020 3.082 1.00 0.00 C ATOM 68 O CYS A 6 2.124 -0.618 3.738 1.00 0.00 O ATOM 69 CB CYS A 6 4.367 2.047 3.888 1.00 0.00 C ATOM 70 SG CYS A 6 2.940 3.033 4.477 1.00 0.00 S ATOM 0 H CYS A 6 6.138 0.365 3.512 1.00 0.00 H new ATOM 0 HA CYS A 6 3.762 0.349 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.235 2.266 4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.618 2.351 2.872 1.00 0.00 H new ATOM 75 N PRO A 7 2.682 0.121 1.760 1.00 0.00 N ATOM 76 CA PRO A 7 1.434 -0.327 1.198 1.00 0.00 C ATOM 77 C PRO A 7 1.223 -1.813 1.456 1.00 0.00 C ATOM 78 O PRO A 7 0.042 -2.130 1.553 1.00 0.00 O ATOM 79 CB PRO A 7 1.721 -0.209 -0.336 1.00 0.00 C ATOM 80 CG PRO A 7 3.338 -0.084 -0.408 1.00 0.00 C ATOM 81 CD PRO A 7 3.653 0.736 0.821 1.00 0.00 C ATOM 0 HA PRO A 7 0.580 0.225 1.592 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.361 -1.082 -0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.231 0.662 -0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.823 -1.060 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.667 0.410 -1.322 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.686 0.624 1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.479 1.802 0.673 1.00 0.00 H new ATOM 89 N MET A 8 2.210 -2.716 1.646 1.00 0.00 N ATOM 90 CA MET A 8 1.820 -4.110 1.871 1.00 0.00 C ATOM 91 C MET A 8 0.696 -4.172 2.883 1.00 0.00 C ATOM 92 O MET A 8 -0.339 -4.757 2.567 1.00 0.00 O ATOM 93 CB MET A 8 3.046 -4.970 2.317 1.00 0.00 C ATOM 94 CG MET A 8 2.760 -6.482 2.384 1.00 0.00 C ATOM 95 SD MET A 8 2.222 -7.014 0.698 1.00 0.00 S ATOM 96 CE MET A 8 1.490 -8.649 1.060 1.00 0.00 C ATOM 0 H MET A 8 3.211 -2.520 1.648 1.00 0.00 H new ATOM 0 HA MET A 8 1.459 -4.532 0.933 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.869 -4.797 1.624 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.378 -4.630 3.298 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.651 -7.028 2.693 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.984 -6.694 3.120 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.121 -9.095 0.136 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.248 -9.298 1.498 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.664 -8.531 1.761 1.00 0.00 H new ATOM 106 N HIS A 9 0.915 -3.654 4.125 1.00 0.00 N ATOM 107 CA HIS A 9 -0.046 -3.931 5.219 1.00 0.00 C ATOM 108 C HIS A 9 -1.502 -3.810 4.885 1.00 0.00 C ATOM 109 O HIS A 9 -2.369 -4.543 5.359 1.00 0.00 O ATOM 110 CB HIS A 9 0.181 -3.028 6.492 1.00 0.00 C ATOM 111 CG HIS A 9 -0.742 -1.774 6.513 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.528 -0.708 5.779 1.00 0.00 N ATOM 113 CD2 HIS A 9 -1.913 -1.632 7.181 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.516 0.139 5.938 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.342 -0.330 6.724 1.00 0.00 N ATOM 0 H HIS A 9 1.711 -3.070 4.382 1.00 0.00 H new ATOM 0 HA HIS A 9 0.178 -4.980 5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.002 -3.621 7.389 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.222 -2.708 6.524 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.282 -0.561 5.177 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.396 -2.310 7.870 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.594 1.101 5.454 1.00 0.00 H new ATOM 123 N CYS A 10 -1.765 -2.882 3.972 1.00 0.00 N ATOM 124 CA CYS A 10 -3.152 -2.640 3.638 1.00 0.00 C ATOM 125 C CYS A 10 -3.993 -3.928 3.424 1.00 0.00 C ATOM 126 O CYS A 10 -5.129 -3.949 3.889 1.00 0.00 O ATOM 127 CB CYS A 10 -3.282 -1.641 2.481 1.00 0.00 C ATOM 128 SG CYS A 10 -2.970 0.135 2.837 1.00 0.00 S ATOM 0 H CYS A 10 -1.076 -2.316 3.477 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.596 -2.179 4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.594 -1.950 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.290 -1.728 2.076 1.00 0.00 H new ATOM 133 N LYS A 11 -3.435 -4.983 2.763 1.00 0.00 N ATOM 134 CA LYS A 11 -4.214 -6.139 2.434 1.00 0.00 C ATOM 135 C LYS A 11 -4.927 -6.734 3.627 1.00 0.00 C ATOM 136 O LYS A 11 -4.421 -7.721 4.093 1.00 0.00 O ATOM 137 CB LYS A 11 -3.502 -7.207 1.538 1.00 0.00 C ATOM 138 CG LYS A 11 -3.198 -6.566 0.133 1.00 0.00 C ATOM 139 CD LYS A 11 -2.398 -7.533 -0.760 1.00 0.00 C ATOM 140 CE LYS A 11 -1.777 -7.030 -2.069 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.335 -8.120 -2.915 1.00 0.00 N ATOM 0 H LYS A 11 -2.460 -5.025 2.466 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.989 -5.744 1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.577 -7.540 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.136 -8.086 1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.134 -6.302 -0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.637 -5.641 0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.590 -7.941 -0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.058 -8.363 -1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.507 -6.426 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.931 -6.381 -1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.922 -7.736 -3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.619 -8.682 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.146 -8.726 -3.153 1.00 0.00 H new ATOM 155 N GLY A 12 -6.148 -6.249 4.037 1.00 0.00 N ATOM 156 CA GLY A 12 -6.911 -6.992 5.047 1.00 0.00 C ATOM 157 C GLY A 12 -8.427 -7.013 4.678 1.00 0.00 C ATOM 158 O GLY A 12 -9.205 -6.916 5.611 1.00 0.00 O ATOM 0 H GLY A 12 -6.587 -5.394 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.534 -8.012 5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.775 -6.532 6.026 1.00 0.00 H new ATOM 162 N LYS A 13 -8.808 -7.156 3.413 1.00 0.00 N ATOM 163 CA LYS A 13 -10.243 -7.182 2.992 1.00 0.00 C ATOM 164 C LYS A 13 -10.195 -6.519 1.652 1.00 0.00 C ATOM 165 O LYS A 13 -10.508 -7.157 0.637 1.00 0.00 O ATOM 166 CB LYS A 13 -11.316 -6.499 3.885 1.00 0.00 C ATOM 167 CG LYS A 13 -11.076 -4.926 4.003 1.00 0.00 C ATOM 168 CD LYS A 13 -11.994 -4.154 2.988 1.00 0.00 C ATOM 169 CE LYS A 13 -11.731 -2.644 2.848 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.744 -2.132 1.889 1.00 0.00 N ATOM 0 H LYS A 13 -8.151 -7.258 2.639 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.588 -8.215 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.306 -6.685 3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.298 -6.945 4.879 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.288 -4.595 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.029 -4.696 3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.882 -4.614 2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.032 -4.295 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.820 -2.143 3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.721 -2.457 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.274 -1.553 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.226 -2.933 1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.441 -1.552 2.398 1.00 0.00 H new ATOM 184 N ASN A 14 -9.762 -5.205 1.623 1.00 0.00 N ATOM 185 CA ASN A 14 -9.485 -4.557 0.334 1.00 0.00 C ATOM 186 C ASN A 14 -8.267 -3.672 0.337 1.00 0.00 C ATOM 187 O ASN A 14 -7.932 -3.120 1.377 1.00 0.00 O ATOM 188 CB ASN A 14 -10.688 -3.630 0.061 1.00 0.00 C ATOM 189 CG ASN A 14 -10.593 -2.806 -1.214 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.600 -1.580 -1.120 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.594 -3.437 -2.374 1.00 0.00 N ATOM 0 H ASN A 14 -9.611 -4.621 2.446 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.318 -5.342 -0.404 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.592 -4.238 0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.802 -2.951 0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.601 -2.905 -3.244 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.588 -4.457 -2.400 1.00 0.00 H new ATOM 198 N ALA A 15 -7.559 -3.468 -0.868 1.00 0.00 N ATOM 199 CA ALA A 15 -6.482 -2.508 -1.037 1.00 0.00 C ATOM 200 C ALA A 15 -5.481 -3.161 -1.879 1.00 0.00 C ATOM 201 O ALA A 15 -5.829 -4.209 -2.434 1.00 0.00 O ATOM 202 CB ALA A 15 -5.820 -1.930 0.208 1.00 0.00 C ATOM 0 H ALA A 15 -7.762 -3.994 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.942 -1.621 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.037 -1.231 -0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.566 -1.408 0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.383 -2.737 0.796 1.00 0.00 H new ATOM 208 N ASN A 16 -4.170 -2.602 -1.980 1.00 0.00 N ATOM 209 CA ASN A 16 -3.068 -3.217 -2.681 1.00 0.00 C ATOM 210 C ASN A 16 -2.207 -2.088 -3.246 1.00 0.00 C ATOM 211 O ASN A 16 -1.408 -1.574 -2.465 1.00 0.00 O ATOM 212 CB ASN A 16 -3.436 -4.312 -3.735 1.00 0.00 C ATOM 213 CG ASN A 16 -2.178 -4.895 -4.390 1.00 0.00 C ATOM 214 OD1 ASN A 16 -0.877 -4.675 -3.861 1.00 0.00 O flip ATOM 215 ND2 ASN A 16 -2.288 -5.625 -5.379 1.00 0.00 N flip ATOM 0 H ASN A 16 -3.922 -1.710 -1.553 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.508 -3.815 -1.962 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.001 -5.110 -3.253 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.082 -3.882 -4.500 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.208 -5.802 -5.782 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.459 -6.051 -5.793 1.00 0.00 H new ATOM 222 N PRO A 17 -2.194 -1.710 -4.634 1.00 0.00 N ATOM 223 CA PRO A 17 -0.980 -1.530 -5.356 1.00 0.00 C ATOM 224 C PRO A 17 0.099 -0.648 -4.774 1.00 0.00 C ATOM 225 O PRO A 17 0.600 -0.934 -3.681 1.00 0.00 O ATOM 226 CB PRO A 17 -1.472 -1.060 -6.738 1.00 0.00 C ATOM 227 CG PRO A 17 -2.665 -1.959 -6.915 1.00 0.00 C ATOM 228 CD PRO A 17 -3.356 -1.703 -5.548 1.00 0.00 C ATOM 0 HA PRO A 17 -0.419 -2.465 -5.350 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.742 -0.004 -6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.723 -1.204 -7.517 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.287 -1.673 -7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.389 -3.004 -7.060 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.890 -0.753 -5.528 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.079 -2.480 -5.300 1.00 0.00 H new ATOM 236 N THR A 18 0.631 0.408 -5.584 1.00 0.00 N ATOM 237 CA THR A 18 1.925 0.973 -5.353 1.00 0.00 C ATOM 238 C THR A 18 1.987 1.772 -4.090 1.00 0.00 C ATOM 239 O THR A 18 1.103 1.690 -3.232 1.00 0.00 O ATOM 240 CB THR A 18 2.250 1.919 -6.552 1.00 0.00 C ATOM 241 OG1 THR A 18 2.209 1.206 -7.782 1.00 0.00 O ATOM 242 CG2 THR A 18 3.667 2.520 -6.386 1.00 0.00 C ATOM 0 H THR A 18 0.130 0.823 -6.370 1.00 0.00 H new ATOM 0 HA THR A 18 2.642 0.157 -5.260 1.00 0.00 H new ATOM 0 HB THR A 18 1.502 2.712 -6.563 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.414 1.816 -8.521 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.884 3.178 -7.227 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.714 3.090 -5.458 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.402 1.716 -6.356 1.00 0.00 H new ATOM 250 N CYS A 19 3.070 2.608 -3.895 1.00 0.00 N ATOM 251 CA CYS A 19 3.242 3.267 -2.674 1.00 0.00 C ATOM 252 C CYS A 19 2.692 4.616 -2.794 1.00 0.00 C ATOM 253 O CYS A 19 1.906 5.052 -1.944 1.00 0.00 O ATOM 254 CB CYS A 19 4.753 3.406 -2.476 1.00 0.00 C ATOM 255 SG CYS A 19 5.048 4.298 -0.948 1.00 0.00 S ATOM 0 H CYS A 19 3.789 2.797 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 19 2.759 2.731 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.222 2.423 -2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.198 3.938 -3.317 1.00 0.00 H new ATOM 260 N ASP A 20 3.049 5.367 -3.863 1.00 0.00 N ATOM 261 CA ASP A 20 2.581 6.720 -3.959 1.00 0.00 C ATOM 262 C ASP A 20 3.676 7.666 -3.513 1.00 0.00 C ATOM 263 O ASP A 20 3.354 8.394 -2.608 1.00 0.00 O ATOM 264 CB ASP A 20 1.280 7.093 -3.144 1.00 0.00 C ATOM 265 CG ASP A 20 1.382 6.801 -1.613 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.440 6.592 -1.060 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.354 6.861 -0.911 1.00 0.00 O ATOM 0 H ASP A 20 3.639 5.050 -4.632 1.00 0.00 H new ATOM 0 HA ASP A 20 2.310 6.818 -5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.065 8.152 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.436 6.538 -3.554 1.00 0.00 H new ATOM 272 N ASP A 21 4.880 7.625 -4.143 1.00 0.00 N ATOM 273 CA ASP A 21 5.975 8.561 -3.703 1.00 0.00 C ATOM 274 C ASP A 21 6.114 8.348 -2.193 1.00 0.00 C ATOM 275 O ASP A 21 5.719 7.285 -1.719 1.00 0.00 O ATOM 276 CB ASP A 21 5.522 9.953 -4.118 1.00 0.00 C ATOM 277 CG ASP A 21 6.674 10.922 -4.345 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.529 10.711 -5.265 1.00 0.00 O ATOM 279 OD2 ASP A 21 6.714 11.913 -3.540 1.00 0.00 O ATOM 0 H ASP A 21 5.120 6.999 -4.912 1.00 0.00 H new ATOM 0 HA ASP A 21 6.958 8.399 -4.146 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.935 9.878 -5.033 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.864 10.357 -3.349 1.00 0.00 H new ATOM 284 N GLY A 22 6.667 9.283 -1.387 1.00 0.00 N ATOM 285 CA GLY A 22 6.906 9.035 0.042 1.00 0.00 C ATOM 286 C GLY A 22 5.651 8.596 0.786 1.00 0.00 C ATOM 287 O GLY A 22 5.589 7.452 1.245 1.00 0.00 O ATOM 0 H GLY A 22 6.953 10.209 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.673 8.268 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.297 9.942 0.503 1.00 0.00 H new ATOM 291 N VAL A 23 4.608 9.440 0.844 1.00 0.00 N ATOM 292 CA VAL A 23 3.360 9.115 1.522 1.00 0.00 C ATOM 293 C VAL A 23 2.807 7.750 1.151 1.00 0.00 C ATOM 294 O VAL A 23 3.295 7.209 0.159 1.00 0.00 O ATOM 295 CB VAL A 23 2.191 10.173 1.464 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.670 10.380 0.060 1.00 0.00 C ATOM 297 CG2 VAL A 23 0.910 9.918 2.353 1.00 0.00 C ATOM 0 H VAL A 23 4.615 10.367 0.418 1.00 0.00 H new ATOM 0 HA VAL A 23 3.704 9.122 2.556 1.00 0.00 H new ATOM 0 HB VAL A 23 2.708 11.040 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.867 11.117 0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.478 10.736 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.289 9.436 -0.329 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.197 10.729 2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.449 8.973 2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.199 9.875 3.403 1.00 0.00 H new ATOM 307 N CYS A 24 1.785 7.214 1.799 1.00 0.00 N ATOM 308 CA CYS A 24 1.508 5.809 1.505 1.00 0.00 C ATOM 309 C CYS A 24 0.261 5.393 2.205 1.00 0.00 C ATOM 310 O CYS A 24 -0.191 6.192 3.019 1.00 0.00 O ATOM 311 CB CYS A 24 2.634 4.789 1.839 1.00 0.00 C ATOM 312 SG CYS A 24 3.199 4.906 3.588 1.00 0.00 S ATOM 0 H CYS A 24 1.178 7.677 2.475 1.00 0.00 H new ATOM 0 HA CYS A 24 1.415 5.777 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.274 3.779 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.482 4.959 1.175 1.00 0.00 H new ATOM 317 N ASN A 25 -0.268 4.197 1.894 1.00 0.00 N ATOM 318 CA ASN A 25 -1.409 3.785 2.665 1.00 0.00 C ATOM 319 C ASN A 25 -2.402 3.101 1.745 1.00 0.00 C ATOM 320 O ASN A 25 -2.021 2.740 0.663 1.00 0.00 O ATOM 321 CB ASN A 25 -2.248 4.830 3.433 1.00 0.00 C ATOM 322 CG ASN A 25 -1.438 5.749 4.360 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.517 5.141 4.912 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.660 7.074 4.597 1.00 0.00 N ATOM 0 H ASN A 25 0.057 3.556 1.170 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.929 3.177 3.432 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.785 5.446 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.998 4.308 4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.058 7.584 5.243 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.428 7.554 4.128 1.00 0.00 H new ATOM 331 N CYS A 26 -3.660 2.901 2.146 1.00 0.00 N ATOM 332 CA CYS A 26 -4.702 2.234 1.310 1.00 0.00 C ATOM 333 C CYS A 26 -5.484 3.328 0.661 1.00 0.00 C ATOM 334 O CYS A 26 -5.225 4.480 0.812 1.00 0.00 O ATOM 335 CB CYS A 26 -5.646 1.372 2.162 1.00 0.00 C ATOM 336 SG CYS A 26 -4.752 0.718 3.600 1.00 0.00 S ATOM 0 H CYS A 26 -4.002 3.193 3.062 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.231 1.573 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.498 1.967 2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.042 0.551 1.564 1.00 0.00 H new ATOM 341 N ASN A 27 -6.464 3.021 -0.178 1.00 0.00 N ATOM 342 CA ASN A 27 -7.248 4.073 -0.964 1.00 0.00 C ATOM 343 C ASN A 27 -7.927 3.434 -2.202 1.00 0.00 C ATOM 344 O ASN A 27 -9.094 3.690 -2.459 1.00 0.00 O ATOM 345 CB ASN A 27 -6.391 5.217 -1.601 1.00 0.00 C ATOM 346 CG ASN A 27 -5.295 4.660 -2.510 1.00 0.00 C ATOM 347 OD1 ASN A 27 -4.157 4.197 -1.992 1.00 0.00 O flip ATOM 348 ND2 ASN A 27 -5.493 4.675 -3.736 1.00 0.00 N flip ATOM 0 H ASN A 27 -6.765 2.064 -0.360 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.925 4.475 -0.211 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.038 5.881 -2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.939 5.817 -0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.373 5.035 -4.106 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.776 4.328 -4.373 1.00 0.00 H new ATOM 355 N VAL A 28 -7.128 2.631 -2.979 1.00 0.00 N ATOM 356 CA VAL A 28 -7.646 2.101 -4.266 1.00 0.00 C ATOM 357 C VAL A 28 -7.843 3.301 -5.167 1.00 0.00 C ATOM 358 O VAL A 28 -7.197 4.294 -4.976 1.00 0.00 O ATOM 359 CB VAL A 28 -8.898 1.148 -4.107 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.545 -0.236 -3.557 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.937 1.811 -3.151 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.864 3.182 -6.075 1.00 0.00 O ATOM 0 H VAL A 28 -6.175 2.354 -2.745 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.932 1.420 -4.729 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.307 1.006 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.451 -0.836 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.844 -0.728 -4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.088 -0.131 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.800 1.155 -3.041 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.480 1.976 -2.175 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.258 2.766 -3.568 1.00 0.00 H new