USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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+ -169:sc= -0.0901 (180deg=-0.34) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0473 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 17:sc= 1.76 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0576 USER MOD Single : A 20 GLN : amide:sc=-0.00332 K(o=-0.0033,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.971 27.507 4.379 1.00 0.00 N ATOM 2 CA THR A 1 -5.760 27.447 5.179 1.00 0.00 C ATOM 3 C THR A 1 -5.846 26.304 6.192 1.00 0.00 C ATOM 4 O THR A 1 -4.828 25.861 6.722 1.00 0.00 O ATOM 5 CB THR A 1 -5.552 28.818 5.826 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.002 29.616 4.781 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.459 28.801 6.897 1.00 0.00 C ATOM 0 H1 THR A 1 -6.827 28.157 3.580 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.195 26.558 4.017 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.758 27.849 4.966 1.00 0.00 H new ATOM 0 HA THR A 1 -4.889 27.227 4.562 1.00 0.00 H new ATOM 0 HB THR A 1 -6.489 29.155 6.269 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.838 30.523 5.114 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.352 29.798 7.324 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.731 28.097 7.683 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.514 28.496 6.448 1.00 0.00 H new ATOM 15 N SER A 2 -7.071 25.859 6.431 1.00 0.00 N ATOM 16 CA SER A 2 -7.303 24.775 7.371 1.00 0.00 C ATOM 17 C SER A 2 -7.499 23.460 6.615 1.00 0.00 C ATOM 18 O SER A 2 -7.490 22.387 7.216 1.00 0.00 O ATOM 19 CB SER A 2 -8.517 25.065 8.255 1.00 0.00 C ATOM 20 OG SER A 2 -9.742 24.736 7.605 1.00 0.00 O ATOM 0 H SER A 2 -7.913 26.229 5.990 1.00 0.00 H new ATOM 0 HA SER A 2 -6.429 24.688 8.017 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.434 24.497 9.182 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.523 26.120 8.527 1.00 0.00 H new ATOM 0 HG SER A 2 -10.493 24.934 8.203 1.00 0.00 H new ATOM 26 N SER A 3 -7.671 23.585 5.307 1.00 0.00 N ATOM 27 CA SER A 3 -7.869 22.419 4.463 1.00 0.00 C ATOM 28 C SER A 3 -6.518 21.789 4.117 1.00 0.00 C ATOM 29 O SER A 3 -6.457 20.633 3.699 1.00 0.00 O ATOM 30 CB SER A 3 -8.625 22.786 3.185 1.00 0.00 C ATOM 31 OG SER A 3 -8.312 24.103 2.738 1.00 0.00 O ATOM 0 H SER A 3 -7.677 24.476 4.811 1.00 0.00 H new ATOM 0 HA SER A 3 -8.471 21.696 5.014 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.380 22.069 2.401 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.698 22.709 3.364 1.00 0.00 H new ATOM 0 HG SER A 3 -8.814 24.298 1.919 1.00 0.00 H new ATOM 37 N ILE A 4 -5.468 22.575 4.305 1.00 0.00 N ATOM 38 CA ILE A 4 -4.123 22.108 4.018 1.00 0.00 C ATOM 39 C ILE A 4 -3.762 20.980 4.987 1.00 0.00 C ATOM 40 O ILE A 4 -3.482 19.859 4.564 1.00 0.00 O ATOM 41 CB ILE A 4 -3.134 23.276 4.039 1.00 0.00 C ATOM 42 CG1 ILE A 4 -3.451 24.282 2.930 1.00 0.00 C ATOM 43 CG2 ILE A 4 -1.691 22.774 3.962 1.00 0.00 C ATOM 44 CD1 ILE A 4 -3.201 23.673 1.549 1.00 0.00 C ATOM 0 H ILE A 4 -5.522 23.532 4.653 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.071 21.694 3.011 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.242 23.799 4.989 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.491 24.599 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.835 25.173 3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.009 23.624 3.979 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.485 22.127 4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.550 22.213 3.038 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.434 24.409 0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.155 23.379 1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.836 22.797 1.417 1.00 0.00 H new ATOM 56 N VAL A 5 -3.779 21.316 6.269 1.00 0.00 N ATOM 57 CA VAL A 5 -3.457 20.345 7.301 1.00 0.00 C ATOM 58 C VAL A 5 -4.206 19.041 7.020 1.00 0.00 C ATOM 59 O VAL A 5 -3.588 17.993 6.835 1.00 0.00 O ATOM 60 CB VAL A 5 -3.768 20.927 8.682 1.00 0.00 C ATOM 61 CG1 VAL A 5 -3.725 19.840 9.757 1.00 0.00 C ATOM 62 CG2 VAL A 5 -2.813 22.073 9.021 1.00 0.00 C ATOM 0 H VAL A 5 -4.011 22.247 6.616 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.391 20.116 7.291 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.780 21.331 8.656 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.949 20.280 10.729 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.463 19.072 9.527 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.731 19.392 9.782 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.055 22.469 10.007 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.787 21.704 9.020 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.915 22.864 8.278 1.00 0.00 H new ATOM 72 N HIS A 6 -5.526 19.147 6.996 1.00 0.00 N ATOM 73 CA HIS A 6 -6.366 17.989 6.741 1.00 0.00 C ATOM 74 C HIS A 6 -5.756 17.151 5.615 1.00 0.00 C ATOM 75 O HIS A 6 -5.397 15.993 5.823 1.00 0.00 O ATOM 76 CB HIS A 6 -7.806 18.415 6.449 1.00 0.00 C ATOM 77 CG HIS A 6 -8.846 17.631 7.213 1.00 0.00 C ATOM 78 ND1 HIS A 6 -9.634 16.658 6.625 1.00 0.00 N ATOM 79 CD2 HIS A 6 -9.217 17.686 8.525 1.00 0.00 C ATOM 80 CE1 HIS A 6 -10.441 16.158 7.549 1.00 0.00 C ATOM 81 NE2 HIS A 6 -10.181 16.796 8.726 1.00 0.00 N ATOM 0 H HIS A 6 -6.035 20.018 7.149 1.00 0.00 H new ATOM 0 HA HIS A 6 -6.408 17.363 7.632 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.916 19.473 6.687 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -7.996 18.307 5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.797 18.342 9.273 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -11.176 15.381 7.397 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -10.650 16.619 9.614 1.00 0.00 H new ATOM 90 N LEU A 7 -5.658 17.769 4.447 1.00 0.00 N ATOM 91 CA LEU A 7 -5.097 17.095 3.288 1.00 0.00 C ATOM 92 C LEU A 7 -3.888 16.264 3.722 1.00 0.00 C ATOM 93 O LEU A 7 -3.881 15.044 3.567 1.00 0.00 O ATOM 94 CB LEU A 7 -4.784 18.104 2.181 1.00 0.00 C ATOM 95 CG LEU A 7 -5.872 18.298 1.124 1.00 0.00 C ATOM 96 CD1 LEU A 7 -5.832 17.176 0.083 1.00 0.00 C ATOM 97 CD2 LEU A 7 -7.252 18.428 1.773 1.00 0.00 C ATOM 0 H LEU A 7 -5.958 18.729 4.278 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.823 16.403 2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.579 19.069 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.869 17.790 1.679 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.674 19.232 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.616 17.338 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.861 17.173 -0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.991 16.217 0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.007 18.565 0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.474 17.524 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.259 19.288 2.443 1.00 0.00 H new ATOM 109 N CYS A 8 -2.895 16.958 4.259 1.00 0.00 N ATOM 110 CA CYS A 8 -1.684 16.298 4.716 1.00 0.00 C ATOM 111 C CYS A 8 -2.084 15.039 5.487 1.00 0.00 C ATOM 112 O CYS A 8 -1.717 13.929 5.104 1.00 0.00 O ATOM 113 CB CYS A 8 -0.816 17.233 5.561 1.00 0.00 C ATOM 114 SG CYS A 8 0.819 16.468 5.863 1.00 0.00 S ATOM 0 H CYS A 8 -2.904 17.970 4.388 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.073 16.018 3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.691 18.187 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.310 17.442 6.510 1.00 0.00 H new ATOM 0 HG CYS A 8 1.548 17.271 6.579 1.00 0.00 H new ATOM 120 N ALA A 9 -2.831 15.253 6.560 1.00 0.00 N ATOM 121 CA ALA A 9 -3.285 14.149 7.389 1.00 0.00 C ATOM 122 C ALA A 9 -3.721 12.990 6.491 1.00 0.00 C ATOM 123 O ALA A 9 -3.111 11.922 6.510 1.00 0.00 O ATOM 124 CB ALA A 9 -4.409 14.630 8.309 1.00 0.00 C ATOM 0 H ALA A 9 -3.133 16.175 6.875 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.477 13.788 8.025 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.750 13.802 8.931 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.039 15.434 8.946 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.240 14.997 7.707 1.00 0.00 H new ATOM 130 N ILE A 10 -4.774 13.239 5.726 1.00 0.00 N ATOM 131 CA ILE A 10 -5.300 12.229 4.824 1.00 0.00 C ATOM 132 C ILE A 10 -4.136 11.498 4.151 1.00 0.00 C ATOM 133 O ILE A 10 -3.988 10.286 4.306 1.00 0.00 O ATOM 134 CB ILE A 10 -6.286 12.855 3.835 1.00 0.00 C ATOM 135 CG1 ILE A 10 -7.502 13.430 4.564 1.00 0.00 C ATOM 136 CG2 ILE A 10 -6.688 11.852 2.752 1.00 0.00 C ATOM 137 CD1 ILE A 10 -8.171 14.527 3.733 1.00 0.00 C ATOM 0 H ILE A 10 -5.277 14.126 5.713 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.870 11.483 5.378 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.788 13.685 3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.219 12.634 4.767 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.195 13.835 5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.389 12.322 2.063 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.801 11.532 2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.161 10.986 3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.032 14.919 4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.459 15.332 3.553 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.499 14.112 2.780 1.00 0.00 H new ATOM 149 N SER A 11 -3.340 12.264 3.420 1.00 0.00 N ATOM 150 CA SER A 11 -2.195 11.704 2.724 1.00 0.00 C ATOM 151 C SER A 11 -1.447 10.735 3.642 1.00 0.00 C ATOM 152 O SER A 11 -1.319 9.552 3.330 1.00 0.00 O ATOM 153 CB SER A 11 -1.254 12.807 2.235 1.00 0.00 C ATOM 154 OG SER A 11 -1.401 13.056 0.840 1.00 0.00 O ATOM 0 H SER A 11 -3.466 13.268 3.295 1.00 0.00 H new ATOM 0 HA SER A 11 -2.557 11.160 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.452 13.724 2.790 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.223 12.523 2.446 1.00 0.00 H new ATOM 0 HG SER A 11 -0.784 13.767 0.568 1.00 0.00 H new ATOM 160 N LEU A 12 -0.972 11.274 4.756 1.00 0.00 N ATOM 161 CA LEU A 12 -0.239 10.472 5.721 1.00 0.00 C ATOM 162 C LEU A 12 -0.915 9.107 5.861 1.00 0.00 C ATOM 163 O LEU A 12 -0.267 8.071 5.717 1.00 0.00 O ATOM 164 CB LEU A 12 -0.096 11.226 7.045 1.00 0.00 C ATOM 165 CG LEU A 12 0.693 10.510 8.143 1.00 0.00 C ATOM 166 CD1 LEU A 12 2.105 11.087 8.267 1.00 0.00 C ATOM 167 CD2 LEU A 12 -0.060 10.548 9.474 1.00 0.00 C ATOM 0 H LEU A 12 -1.081 12.256 5.011 1.00 0.00 H new ATOM 0 HA LEU A 12 0.778 10.291 5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.385 12.183 6.845 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.094 11.444 7.426 1.00 0.00 H new ATOM 0 HG LEU A 12 0.796 9.462 7.862 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.645 10.561 9.054 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.632 10.965 7.321 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.045 12.147 8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.523 10.032 10.237 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.215 11.584 9.775 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.025 10.055 9.360 1.00 0.00 H new ATOM 179 N ILE A 13 -2.210 9.149 6.140 1.00 0.00 N ATOM 180 CA ILE A 13 -2.981 7.928 6.301 1.00 0.00 C ATOM 181 C ILE A 13 -2.876 7.091 5.024 1.00 0.00 C ATOM 182 O ILE A 13 -2.376 5.968 5.053 1.00 0.00 O ATOM 183 CB ILE A 13 -4.420 8.252 6.707 1.00 0.00 C ATOM 184 CG1 ILE A 13 -4.474 8.818 8.128 1.00 0.00 C ATOM 185 CG2 ILE A 13 -5.325 7.030 6.543 1.00 0.00 C ATOM 186 CD1 ILE A 13 -5.355 10.068 8.187 1.00 0.00 C ATOM 0 H ILE A 13 -2.744 10.010 6.259 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.574 7.325 7.112 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.798 9.024 6.037 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.863 8.062 8.810 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.466 9.063 8.464 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.342 7.288 6.839 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.320 6.711 5.501 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.959 6.219 7.173 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.376 10.450 9.208 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.949 10.831 7.522 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.368 9.815 7.873 1.00 0.00 H new ATOM 198 N ARG A 14 -3.356 7.672 3.934 1.00 0.00 N ATOM 199 CA ARG A 14 -3.322 6.994 2.649 1.00 0.00 C ATOM 200 C ARG A 14 -1.916 6.461 2.367 1.00 0.00 C ATOM 201 O ARG A 14 -1.747 5.537 1.572 1.00 0.00 O ATOM 202 CB ARG A 14 -3.739 7.937 1.518 1.00 0.00 C ATOM 203 CG ARG A 14 -5.186 7.677 1.094 1.00 0.00 C ATOM 204 CD ARG A 14 -5.304 6.359 0.325 1.00 0.00 C ATOM 205 NE ARG A 14 -6.634 6.264 -0.316 1.00 0.00 N ATOM 206 CZ ARG A 14 -7.153 5.130 -0.806 1.00 0.00 C ATOM 207 NH1 ARG A 14 -6.456 3.988 -0.731 1.00 0.00 N ATOM 208 NH2 ARG A 14 -8.368 5.138 -1.371 1.00 0.00 N ATOM 0 H ARG A 14 -3.770 8.604 3.914 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.027 6.164 2.693 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.632 8.972 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.076 7.802 0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.827 7.647 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.539 8.499 0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.522 6.299 -0.431 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.157 5.518 1.003 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.191 7.115 -0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.531 3.982 -0.301 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.850 3.124 -1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.898 6.008 -1.428 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.763 4.275 -1.744 1.00 0.00 H new ATOM 222 N TYR A 15 -0.944 7.066 3.033 1.00 0.00 N ATOM 223 CA TYR A 15 0.442 6.664 2.863 1.00 0.00 C ATOM 224 C TYR A 15 0.863 5.675 3.952 1.00 0.00 C ATOM 225 O TYR A 15 1.831 4.934 3.783 1.00 0.00 O ATOM 226 CB TYR A 15 1.272 7.941 3.003 1.00 0.00 C ATOM 227 CG TYR A 15 1.501 8.682 1.684 1.00 0.00 C ATOM 228 CD1 TYR A 15 0.422 9.104 0.934 1.00 0.00 C ATOM 229 CD2 TYR A 15 2.786 8.928 1.244 1.00 0.00 C ATOM 230 CE1 TYR A 15 0.638 9.802 -0.308 1.00 0.00 C ATOM 231 CE2 TYR A 15 3.001 9.625 0.003 1.00 0.00 C ATOM 232 CZ TYR A 15 1.916 10.027 -0.712 1.00 0.00 C ATOM 233 OH TYR A 15 2.120 10.686 -1.884 1.00 0.00 O ATOM 0 H TYR A 15 -1.089 7.832 3.691 1.00 0.00 H new ATOM 0 HA TYR A 15 0.585 6.176 1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.773 8.612 3.703 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.239 7.688 3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.584 8.911 1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.630 8.597 1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.197 10.139 -0.904 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.001 9.824 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 15 3.082 10.776 -2.045 1.00 0.00 H new ATOM 243 N TRP A 16 0.115 5.694 5.046 1.00 0.00 N ATOM 244 CA TRP A 16 0.399 4.808 6.162 1.00 0.00 C ATOM 245 C TRP A 16 0.688 3.415 5.599 1.00 0.00 C ATOM 246 O TRP A 16 1.634 2.754 6.024 1.00 0.00 O ATOM 247 CB TRP A 16 -0.749 4.817 7.174 1.00 0.00 C ATOM 248 CG TRP A 16 -1.629 3.567 7.128 1.00 0.00 C ATOM 249 CD1 TRP A 16 -2.520 3.220 6.189 1.00 0.00 C ATOM 250 CD2 TRP A 16 -1.668 2.505 8.105 1.00 0.00 C ATOM 251 NE1 TRP A 16 -3.127 2.017 6.488 1.00 0.00 N ATOM 252 CE2 TRP A 16 -2.592 1.569 7.690 1.00 0.00 C ATOM 253 CE3 TRP A 16 -0.945 2.342 9.299 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -2.880 0.404 8.411 1.00 0.00 C ATOM 255 CZ3 TRP A 16 -1.243 1.172 10.008 1.00 0.00 C ATOM 256 CH2 TRP A 16 -2.172 0.220 9.604 1.00 0.00 C ATOM 0 H TRP A 16 -0.687 6.309 5.183 1.00 0.00 H new ATOM 0 HA TRP A 16 1.276 5.150 6.712 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.335 4.920 8.177 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.371 5.694 6.994 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.736 3.808 5.309 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.837 1.544 5.930 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.217 3.062 9.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.609 -0.314 8.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.714 0.997 10.933 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.347 -0.658 10.208 1.00 0.00 H new ATOM 267 N SER A 17 -0.144 3.011 4.650 1.00 0.00 N ATOM 268 CA SER A 17 0.011 1.709 4.024 1.00 0.00 C ATOM 269 C SER A 17 1.351 1.637 3.290 1.00 0.00 C ATOM 270 O SER A 17 1.404 1.786 2.070 1.00 0.00 O ATOM 271 CB SER A 17 -1.140 1.422 3.057 1.00 0.00 C ATOM 272 OG SER A 17 -2.398 1.371 3.725 1.00 0.00 O ATOM 0 H SER A 17 -0.927 3.562 4.300 1.00 0.00 H new ATOM 0 HA SER A 17 -0.009 0.950 4.806 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.169 2.194 2.288 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.960 0.474 2.550 1.00 0.00 H new ATOM 0 HG SER A 17 -2.317 1.789 4.608 1.00 0.00 H new ATOM 278 N ILE A 18 2.402 1.409 4.064 1.00 0.00 N ATOM 279 CA ILE A 18 3.739 1.316 3.502 1.00 0.00 C ATOM 280 C ILE A 18 4.732 0.969 4.614 1.00 0.00 C ATOM 281 O ILE A 18 5.653 0.181 4.405 1.00 0.00 O ATOM 282 CB ILE A 18 4.091 2.595 2.741 1.00 0.00 C ATOM 283 CG1 ILE A 18 4.908 2.280 1.487 1.00 0.00 C ATOM 284 CG2 ILE A 18 4.803 3.597 3.652 1.00 0.00 C ATOM 285 CD1 ILE A 18 6.228 1.596 1.850 1.00 0.00 C ATOM 0 H ILE A 18 2.355 1.286 5.075 1.00 0.00 H new ATOM 0 HA ILE A 18 3.788 0.512 2.767 1.00 0.00 H new ATOM 0 HB ILE A 18 3.163 3.062 2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.330 1.635 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.110 3.201 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.042 4.497 3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.152 3.856 4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.723 3.153 4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.790 1.383 0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.814 2.253 2.493 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.022 0.664 2.376 1.00 0.00 H new ATOM 297 N THR A 19 4.510 1.574 5.771 1.00 0.00 N ATOM 298 CA THR A 19 5.373 1.340 6.916 1.00 0.00 C ATOM 299 C THR A 19 5.388 -0.147 7.277 1.00 0.00 C ATOM 300 O THR A 19 6.454 -0.751 7.393 1.00 0.00 O ATOM 301 CB THR A 19 4.896 2.237 8.060 1.00 0.00 C ATOM 302 OG1 THR A 19 4.550 3.462 7.419 1.00 0.00 O ATOM 303 CG2 THR A 19 6.030 2.623 9.013 1.00 0.00 C ATOM 0 H THR A 19 3.744 2.226 5.940 1.00 0.00 H new ATOM 0 HA THR A 19 6.407 1.599 6.690 1.00 0.00 H new ATOM 0 HB THR A 19 4.110 1.727 8.618 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.228 4.102 8.088 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.638 3.259 9.806 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.460 1.722 9.450 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.800 3.163 8.462 1.00 0.00 H new ATOM 311 N GLN A 20 4.194 -0.695 7.444 1.00 0.00 N ATOM 312 CA GLN A 20 4.056 -2.100 7.788 1.00 0.00 C ATOM 313 C GLN A 20 4.984 -2.953 6.921 1.00 0.00 C ATOM 314 O GLN A 20 5.678 -3.833 7.427 1.00 0.00 O ATOM 315 CB GLN A 20 2.603 -2.558 7.651 1.00 0.00 C ATOM 316 CG GLN A 20 1.713 -1.880 8.695 1.00 0.00 C ATOM 317 CD GLN A 20 1.622 -2.724 9.969 1.00 0.00 C ATOM 318 OE1 GLN A 20 2.608 -3.007 10.629 1.00 0.00 O ATOM 319 NE2 GLN A 20 0.386 -3.107 10.276 1.00 0.00 N ATOM 0 H GLN A 20 3.312 -0.191 7.347 1.00 0.00 H new ATOM 0 HA GLN A 20 4.346 -2.228 8.831 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.238 -2.326 6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.547 -3.640 7.768 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.113 -0.895 8.935 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.715 -1.727 8.284 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.395 -2.835 9.679 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.219 -3.673 11.108 1.00 0.00 H new ATOM 328 N ALA A 21 4.967 -2.661 5.629 1.00 0.00 N ATOM 329 CA ALA A 21 5.799 -3.390 4.686 1.00 0.00 C ATOM 330 C ALA A 21 6.822 -2.434 4.069 1.00 0.00 C ATOM 331 O ALA A 21 6.751 -2.127 2.880 1.00 0.00 O ATOM 332 CB ALA A 21 4.912 -4.055 3.631 1.00 0.00 C ATOM 0 H ALA A 21 4.390 -1.930 5.213 1.00 0.00 H new ATOM 0 HA ALA A 21 6.352 -4.181 5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.536 -4.602 2.924 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.224 -4.746 4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.344 -3.291 3.099 1.00 0.00 H new ATOM 338 N ILE A 22 7.749 -1.990 4.905 1.00 0.00 N ATOM 339 CA ILE A 22 8.785 -1.076 4.457 1.00 0.00 C ATOM 340 C ILE A 22 10.024 -1.875 4.050 1.00 0.00 C ATOM 341 O ILE A 22 10.589 -1.651 2.981 1.00 0.00 O ATOM 342 CB ILE A 22 9.060 -0.014 5.524 1.00 0.00 C ATOM 343 CG1 ILE A 22 9.511 1.301 4.885 1.00 0.00 C ATOM 344 CG2 ILE A 22 10.067 -0.524 6.557 1.00 0.00 C ATOM 345 CD1 ILE A 22 9.470 2.446 5.900 1.00 0.00 C ATOM 0 H ILE A 22 7.804 -2.247 5.891 1.00 0.00 H new ATOM 0 HA ILE A 22 8.455 -0.529 3.574 1.00 0.00 H new ATOM 0 HB ILE A 22 8.129 0.188 6.054 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.523 1.192 4.495 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.867 1.538 4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.245 0.249 7.304 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.669 -1.414 7.044 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.005 -0.771 6.060 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.795 3.369 5.420 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.452 2.568 6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.134 2.217 6.734 1.00 0.00 H new ATOM 357 N GLU A 23 10.411 -2.792 4.925 1.00 0.00 N ATOM 358 CA GLU A 23 11.573 -3.626 4.671 1.00 0.00 C ATOM 359 C GLU A 23 11.137 -5.008 4.179 1.00 0.00 C ATOM 360 O GLU A 23 11.540 -5.442 3.101 1.00 0.00 O ATOM 361 CB GLU A 23 12.450 -3.740 5.919 1.00 0.00 C ATOM 362 CG GLU A 23 13.589 -2.719 5.884 1.00 0.00 C ATOM 363 CD GLU A 23 14.950 -3.416 5.861 1.00 0.00 C ATOM 364 OE1 GLU A 23 15.208 -4.125 4.864 1.00 0.00 O ATOM 365 OE2 GLU A 23 15.703 -3.225 6.841 1.00 0.00 O ATOM 0 H GLU A 23 9.940 -2.975 5.811 1.00 0.00 H new ATOM 0 HA GLU A 23 12.170 -3.155 3.890 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.843 -3.582 6.810 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.862 -4.747 5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 23 13.486 -2.085 5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.525 -2.067 6.755 1.00 0.00 H new ATOM 372 N TYR A 24 10.320 -5.660 4.992 1.00 0.00 N ATOM 373 CA TYR A 24 9.825 -6.983 4.653 1.00 0.00 C ATOM 374 C TYR A 24 9.423 -7.057 3.179 1.00 0.00 C ATOM 375 O TYR A 24 9.839 -7.968 2.464 1.00 0.00 O ATOM 376 CB TYR A 24 8.583 -7.204 5.520 1.00 0.00 C ATOM 377 CG TYR A 24 8.885 -7.774 6.907 1.00 0.00 C ATOM 378 CD1 TYR A 24 8.925 -9.140 7.098 1.00 0.00 C ATOM 379 CD2 TYR A 24 9.119 -6.922 7.967 1.00 0.00 C ATOM 380 CE1 TYR A 24 9.210 -9.676 8.404 1.00 0.00 C ATOM 381 CE2 TYR A 24 9.403 -7.458 9.273 1.00 0.00 C ATOM 382 CZ TYR A 24 9.434 -8.809 9.427 1.00 0.00 C ATOM 383 OH TYR A 24 9.703 -9.316 10.660 1.00 0.00 O ATOM 0 H TYR A 24 9.988 -5.297 5.885 1.00 0.00 H new ATOM 0 HA TYR A 24 10.594 -7.736 4.825 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.059 -6.255 5.635 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.905 -7.881 5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.743 -9.807 6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.089 -5.853 7.817 1.00 0.00 H new ATOM 0 HE1 TYR A 24 9.245 -10.743 8.567 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.587 -6.802 10.111 1.00 0.00 H new ATOM 0 HH TYR A 24 9.843 -8.581 11.293 1.00 0.00 H new ATOM 393 N ASN A 25 8.619 -6.087 2.768 1.00 0.00 N ATOM 394 CA ASN A 25 8.157 -6.031 1.392 1.00 0.00 C ATOM 395 C ASN A 25 9.354 -6.178 0.450 1.00 0.00 C ATOM 396 O ASN A 25 9.366 -7.056 -0.412 1.00 0.00 O ATOM 397 CB ASN A 25 7.481 -4.692 1.092 1.00 0.00 C ATOM 398 CG ASN A 25 6.517 -4.816 -0.089 1.00 0.00 C ATOM 399 OD1 ASN A 25 6.913 -4.948 -1.236 1.00 0.00 O ATOM 400 ND2 ASN A 25 5.233 -4.767 0.253 1.00 0.00 N ATOM 0 H ASN A 25 8.276 -5.334 3.364 1.00 0.00 H new ATOM 0 HA ASN A 25 7.440 -6.838 1.244 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.939 -4.349 1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.238 -3.940 0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.511 -4.841 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.970 -4.655 1.232 1.00 0.00 H new