USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -107:sc= -0.728 (180deg=-3.81!) USER MOD Single : A 4 THR OG1 : rot -63:sc= 0.138 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -6.44! C(o=-6.4!,f=-10!) USER MOD Single : A 14 SER OG : rot -59:sc= 0.00171 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -113:sc= 0.00997 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.128 3.722 -6.450 1.00 0.00 N ATOM 2 CA MET A 1 -12.707 2.593 -5.572 1.00 0.00 C ATOM 3 C MET A 1 -13.224 1.266 -6.134 1.00 0.00 C ATOM 4 O MET A 1 -14.117 0.661 -5.576 1.00 0.00 O ATOM 5 CB MET A 1 -13.348 2.886 -4.215 1.00 0.00 C ATOM 6 CG MET A 1 -14.852 3.096 -4.393 1.00 0.00 C ATOM 7 SD MET A 1 -15.302 4.754 -3.819 1.00 0.00 S ATOM 8 CE MET A 1 -15.696 4.305 -2.111 1.00 0.00 C ATOM 0 H1 MET A 1 -12.306 4.075 -6.980 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.854 3.391 -7.117 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.518 4.489 -5.866 1.00 0.00 H new ATOM 0 HA MET A 1 -11.623 2.507 -5.500 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.165 2.059 -3.529 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.896 3.774 -3.772 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.125 2.976 -5.441 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.404 2.343 -3.831 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.004 5.195 -1.563 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.506 3.576 -2.104 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.815 3.873 -1.636 1.00 0.00 H new ATOM 20 N PRO A 2 -12.636 0.858 -7.228 1.00 0.00 N ATOM 21 CA PRO A 2 -13.035 -0.414 -7.880 1.00 0.00 C ATOM 22 C PRO A 2 -12.526 -1.611 -7.070 1.00 0.00 C ATOM 23 O PRO A 2 -11.461 -2.136 -7.323 1.00 0.00 O ATOM 24 CB PRO A 2 -12.343 -0.348 -9.241 1.00 0.00 C ATOM 25 CG PRO A 2 -11.177 0.567 -9.039 1.00 0.00 C ATOM 26 CD PRO A 2 -11.559 1.538 -7.951 1.00 0.00 C ATOM 0 HA PRO A 2 -14.115 -0.536 -7.959 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.017 -1.336 -9.566 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -13.016 0.034 -10.008 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.289 0.002 -8.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.938 1.096 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.715 1.756 -7.297 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.895 2.489 -8.365 1.00 0.00 H new ATOM 34 N GLY A 3 -13.279 -2.044 -6.097 1.00 0.00 N ATOM 35 CA GLY A 3 -12.837 -3.205 -5.274 1.00 0.00 C ATOM 36 C GLY A 3 -13.577 -3.188 -3.935 1.00 0.00 C ATOM 37 O GLY A 3 -14.352 -2.296 -3.656 1.00 0.00 O ATOM 0 H GLY A 3 -14.181 -1.645 -5.836 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.039 -4.137 -5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.761 -3.159 -5.108 1.00 0.00 H new ATOM 41 N THR A 4 -13.343 -4.167 -3.104 1.00 0.00 N ATOM 42 CA THR A 4 -14.032 -4.204 -1.784 1.00 0.00 C ATOM 43 C THR A 4 -13.062 -3.756 -0.688 1.00 0.00 C ATOM 44 O THR A 4 -12.866 -4.442 0.297 1.00 0.00 O ATOM 45 CB THR A 4 -14.502 -5.631 -1.497 1.00 0.00 C ATOM 46 OG1 THR A 4 -15.363 -5.625 -0.367 1.00 0.00 O ATOM 47 CG2 THR A 4 -13.290 -6.519 -1.211 1.00 0.00 C ATOM 0 H THR A 4 -12.705 -4.942 -3.283 1.00 0.00 H new ATOM 0 HA THR A 4 -14.891 -3.534 -1.803 1.00 0.00 H new ATOM 0 HB THR A 4 -15.039 -6.019 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 4 -14.867 -5.318 0.420 1.00 0.00 H new ATOM 0 HG21 THR A 4 -13.624 -7.536 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.629 -6.522 -2.077 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.752 -6.133 -0.345 1.00 0.00 H new ATOM 55 N ILE A 5 -12.451 -2.614 -0.853 1.00 0.00 N ATOM 56 CA ILE A 5 -11.490 -2.125 0.177 1.00 0.00 C ATOM 57 C ILE A 5 -12.257 -1.517 1.352 1.00 0.00 C ATOM 58 O ILE A 5 -12.581 -2.192 2.307 1.00 0.00 O ATOM 59 CB ILE A 5 -10.562 -1.082 -0.452 1.00 0.00 C ATOM 60 CG1 ILE A 5 -9.829 -1.713 -1.639 1.00 0.00 C ATOM 61 CG2 ILE A 5 -9.541 -0.616 0.586 1.00 0.00 C ATOM 62 CD1 ILE A 5 -10.362 -1.118 -2.944 1.00 0.00 C ATOM 0 H ILE A 5 -12.576 -1.998 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.891 -2.958 0.546 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.147 -0.228 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.757 -1.532 -1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.971 -2.794 -1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.880 0.126 0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.062 -0.174 1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.952 -1.468 0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.840 -1.567 -3.789 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.430 -1.321 -3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.197 -0.041 -2.947 1.00 0.00 H new ATOM 74 N LYS A 6 -12.543 -0.252 1.291 1.00 0.00 N ATOM 75 CA LYS A 6 -13.289 0.404 2.404 1.00 0.00 C ATOM 76 C LYS A 6 -12.355 0.583 3.600 1.00 0.00 C ATOM 77 O LYS A 6 -12.711 0.304 4.727 1.00 0.00 O ATOM 78 CB LYS A 6 -14.478 -0.470 2.812 1.00 0.00 C ATOM 79 CG LYS A 6 -15.455 0.351 3.655 1.00 0.00 C ATOM 80 CD LYS A 6 -16.111 1.421 2.783 1.00 0.00 C ATOM 81 CE LYS A 6 -17.109 2.219 3.624 1.00 0.00 C ATOM 82 NZ LYS A 6 -17.565 3.324 2.739 1.00 0.00 N ATOM 0 H LYS A 6 -12.293 0.363 0.516 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.653 1.377 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.981 -0.853 1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.130 -1.333 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.217 -0.300 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.929 0.818 4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.352 2.086 2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.620 0.956 1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -17.946 1.596 3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -16.641 2.606 4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.253 3.915 3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.749 3.905 2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.013 2.926 1.889 1.00 0.00 H new ATOM 96 N GLU A 7 -11.159 1.045 3.359 1.00 0.00 N ATOM 97 CA GLU A 7 -10.195 1.240 4.477 1.00 0.00 C ATOM 98 C GLU A 7 -8.868 1.744 3.911 1.00 0.00 C ATOM 99 O GLU A 7 -7.874 1.047 3.928 1.00 0.00 O ATOM 100 CB GLU A 7 -9.968 -0.095 5.193 1.00 0.00 C ATOM 101 CG GLU A 7 -9.302 0.156 6.548 1.00 0.00 C ATOM 102 CD GLU A 7 -8.985 -1.181 7.219 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.130 -2.201 6.564 1.00 0.00 O ATOM 104 OE2 GLU A 7 -8.603 -1.164 8.377 1.00 0.00 O ATOM 0 H GLU A 7 -10.808 1.296 2.435 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.594 1.967 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.918 -0.610 5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.340 -0.744 4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.387 0.733 6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.961 0.747 7.185 1.00 0.00 H new ATOM 111 N ASN A 8 -8.844 2.946 3.400 1.00 0.00 N ATOM 112 CA ASN A 8 -7.587 3.485 2.829 1.00 0.00 C ATOM 113 C ASN A 8 -7.182 2.609 1.643 1.00 0.00 C ATOM 114 O ASN A 8 -6.575 1.569 1.800 1.00 0.00 O ATOM 115 CB ASN A 8 -6.506 3.483 3.910 1.00 0.00 C ATOM 116 CG ASN A 8 -5.116 3.558 3.271 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.679 2.625 2.627 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.399 4.637 3.424 1.00 0.00 N ATOM 0 H ASN A 8 -9.645 3.575 3.356 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.722 4.510 2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.651 4.330 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.588 2.579 4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.472 4.697 3.003 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.766 5.420 3.965 1.00 0.00 H new ATOM 125 N ILE A 9 -7.555 3.031 0.463 1.00 0.00 N ATOM 126 CA ILE A 9 -7.255 2.265 -0.787 1.00 0.00 C ATOM 127 C ILE A 9 -6.034 1.350 -0.629 1.00 0.00 C ATOM 128 O ILE A 9 -6.140 0.259 -0.107 1.00 0.00 O ATOM 129 CB ILE A 9 -7.003 3.252 -1.920 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.302 4.006 -2.238 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.516 2.483 -3.150 1.00 0.00 C ATOM 132 CD1 ILE A 9 -9.219 3.138 -3.104 1.00 0.00 C ATOM 0 H ILE A 9 -8.069 3.898 0.308 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.113 1.630 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.242 3.975 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.811 4.274 -1.312 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.073 4.937 -2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.333 3.181 -3.967 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.592 1.957 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.275 1.762 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.137 3.684 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.712 2.892 -4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.462 2.220 -2.570 1.00 0.00 H new ATOM 144 N ILE A 10 -4.892 1.779 -1.105 1.00 0.00 N ATOM 145 CA ILE A 10 -3.658 0.939 -1.023 1.00 0.00 C ATOM 146 C ILE A 10 -3.654 0.122 0.272 1.00 0.00 C ATOM 147 O ILE A 10 -3.178 0.572 1.283 1.00 0.00 O ATOM 148 CB ILE A 10 -2.422 1.851 -1.076 1.00 0.00 C ATOM 149 CG1 ILE A 10 -2.160 2.262 -2.528 1.00 0.00 C ATOM 150 CG2 ILE A 10 -1.195 1.105 -0.541 1.00 0.00 C ATOM 151 CD1 ILE A 10 -2.936 3.540 -2.854 1.00 0.00 C ATOM 0 H ILE A 10 -4.761 2.686 -1.552 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.637 0.247 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.604 2.733 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.093 2.424 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.462 1.461 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.324 1.760 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.374 0.804 0.491 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.013 0.220 -1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.746 3.827 -3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.003 3.363 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.613 4.341 -2.189 1.00 0.00 H new ATOM 163 N PHE A 11 -4.160 -1.088 0.203 1.00 0.00 N ATOM 164 CA PHE A 11 -4.209 -2.019 1.361 1.00 0.00 C ATOM 165 C PHE A 11 -4.034 -1.305 2.705 1.00 0.00 C ATOM 166 O PHE A 11 -3.302 -1.756 3.564 1.00 0.00 O ATOM 167 CB PHE A 11 -3.114 -3.055 1.175 1.00 0.00 C ATOM 168 CG PHE A 11 -2.861 -3.278 -0.299 1.00 0.00 C ATOM 169 CD1 PHE A 11 -3.749 -4.057 -1.047 1.00 0.00 C ATOM 170 CD2 PHE A 11 -1.742 -2.702 -0.914 1.00 0.00 C ATOM 171 CE1 PHE A 11 -3.522 -4.260 -2.412 1.00 0.00 C ATOM 172 CE2 PHE A 11 -1.514 -2.905 -2.280 1.00 0.00 C ATOM 173 CZ PHE A 11 -2.404 -3.685 -3.029 1.00 0.00 C ATOM 0 H PHE A 11 -4.557 -1.478 -0.652 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.194 -2.485 1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.199 -2.721 1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.404 -3.993 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.610 -4.502 -0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.056 -2.102 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.209 -4.860 -2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.652 -2.461 -2.756 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.228 -3.843 -4.083 1.00 0.00 H new ATOM 183 N GLY A 12 -4.708 -0.209 2.907 1.00 0.00 N ATOM 184 CA GLY A 12 -4.585 0.509 4.215 1.00 0.00 C ATOM 185 C GLY A 12 -3.141 0.971 4.447 1.00 0.00 C ATOM 186 O GLY A 12 -2.796 1.433 5.517 1.00 0.00 O ATOM 0 H GLY A 12 -5.337 0.223 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.254 1.370 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.897 -0.148 5.027 1.00 0.00 H new ATOM 190 N VAL A 13 -2.308 0.864 3.449 1.00 0.00 N ATOM 191 CA VAL A 13 -0.892 1.300 3.568 1.00 0.00 C ATOM 192 C VAL A 13 -0.350 1.021 4.970 1.00 0.00 C ATOM 193 O VAL A 13 0.504 1.722 5.477 1.00 0.00 O ATOM 194 CB VAL A 13 -0.814 2.788 3.244 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.233 3.615 4.460 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.613 3.129 2.840 1.00 0.00 C ATOM 0 H VAL A 13 -2.557 0.484 2.536 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.277 0.738 2.866 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.492 3.021 2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.173 4.676 4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.257 3.363 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.568 3.396 5.295 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.681 4.191 2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.290 2.895 3.662 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.892 2.546 1.963 1.00 0.00 H new ATOM 206 N SER A 14 -0.830 -0.009 5.590 1.00 0.00 N ATOM 207 CA SER A 14 -0.343 -0.353 6.954 1.00 0.00 C ATOM 208 C SER A 14 0.768 -1.401 6.844 1.00 0.00 C ATOM 209 O SER A 14 0.775 -2.391 7.547 1.00 0.00 O ATOM 210 CB SER A 14 -1.500 -0.915 7.782 1.00 0.00 C ATOM 211 OG SER A 14 -1.182 -0.817 9.165 1.00 0.00 O ATOM 0 H SER A 14 -1.543 -0.634 5.214 1.00 0.00 H new ATOM 0 HA SER A 14 0.047 0.541 7.441 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.416 -0.364 7.568 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.683 -1.955 7.512 1.00 0.00 H new ATOM 0 HG SER A 14 -0.358 -1.315 9.347 1.00 0.00 H new ATOM 217 N TYR A 15 1.710 -1.191 5.962 1.00 0.00 N ATOM 218 CA TYR A 15 2.817 -2.174 5.803 1.00 0.00 C ATOM 219 C TYR A 15 4.169 -1.466 5.950 1.00 0.00 C ATOM 220 O TYR A 15 5.034 -1.590 5.106 1.00 0.00 O ATOM 221 CB TYR A 15 2.728 -2.816 4.416 1.00 0.00 C ATOM 222 CG TYR A 15 1.640 -3.862 4.409 1.00 0.00 C ATOM 223 CD1 TYR A 15 0.317 -3.495 4.137 1.00 0.00 C ATOM 224 CD2 TYR A 15 1.954 -5.201 4.671 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.693 -4.465 4.127 1.00 0.00 C ATOM 226 CE2 TYR A 15 0.945 -6.172 4.660 1.00 0.00 C ATOM 227 CZ TYR A 15 -0.379 -5.805 4.388 1.00 0.00 C ATOM 228 OH TYR A 15 -1.371 -6.762 4.377 1.00 0.00 O ATOM 0 H TYR A 15 1.759 -0.380 5.345 1.00 0.00 H new ATOM 0 HA TYR A 15 2.729 -2.942 6.572 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.519 -2.054 3.665 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.684 -3.269 4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.075 -2.462 3.935 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.974 -5.485 4.882 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.714 -4.180 3.918 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.188 -7.205 4.861 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.982 -7.639 4.576 1.00 0.00 H new ATOM 238 N ASP A 16 4.352 -0.729 7.016 1.00 0.00 N ATOM 239 CA ASP A 16 5.642 -0.007 7.233 1.00 0.00 C ATOM 240 C ASP A 16 6.164 0.538 5.901 1.00 0.00 C ATOM 241 O ASP A 16 7.293 0.300 5.516 1.00 0.00 O ATOM 242 CB ASP A 16 6.665 -0.970 7.835 1.00 0.00 C ATOM 243 CG ASP A 16 8.027 -0.277 7.928 1.00 0.00 C ATOM 244 OD1 ASP A 16 8.057 0.939 7.841 1.00 0.00 O ATOM 245 OD2 ASP A 16 9.016 -0.974 8.086 1.00 0.00 O ATOM 0 H ASP A 16 3.657 -0.596 7.751 1.00 0.00 H new ATOM 0 HA ASP A 16 5.480 0.826 7.917 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.340 -1.290 8.825 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.743 -1.866 7.219 1.00 0.00 H new ATOM 250 N GLU A 17 5.343 1.264 5.195 1.00 0.00 N ATOM 251 CA GLU A 17 5.763 1.831 3.885 1.00 0.00 C ATOM 252 C GLU A 17 6.413 0.735 3.050 1.00 0.00 C ATOM 253 O GLU A 17 7.561 0.828 2.671 1.00 0.00 O ATOM 254 CB GLU A 17 6.762 2.963 4.111 1.00 0.00 C ATOM 255 CG GLU A 17 6.115 4.289 3.706 1.00 0.00 C ATOM 256 CD GLU A 17 6.818 5.446 4.416 1.00 0.00 C ATOM 257 OE1 GLU A 17 7.006 5.351 5.618 1.00 0.00 O ATOM 258 OE2 GLU A 17 7.153 6.411 3.748 1.00 0.00 O ATOM 0 H GLU A 17 4.388 1.491 5.474 1.00 0.00 H new ATOM 0 HA GLU A 17 4.891 2.223 3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.063 2.996 5.158 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.665 2.791 3.525 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.179 4.420 2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.056 4.281 3.964 1.00 0.00 H new ATOM 265 N TYR A 18 5.693 -0.310 2.772 1.00 0.00 N ATOM 266 CA TYR A 18 6.287 -1.411 1.974 1.00 0.00 C ATOM 267 C TYR A 18 7.463 -1.982 2.765 1.00 0.00 C ATOM 268 O TYR A 18 8.453 -2.411 2.207 1.00 0.00 O ATOM 269 CB TYR A 18 6.778 -0.851 0.638 1.00 0.00 C ATOM 270 CG TYR A 18 6.603 -1.886 -0.446 1.00 0.00 C ATOM 271 CD1 TYR A 18 5.318 -2.267 -0.850 1.00 0.00 C ATOM 272 CD2 TYR A 18 7.727 -2.461 -1.052 1.00 0.00 C ATOM 273 CE1 TYR A 18 5.157 -3.225 -1.857 1.00 0.00 C ATOM 274 CE2 TYR A 18 7.565 -3.419 -2.060 1.00 0.00 C ATOM 275 CZ TYR A 18 6.281 -3.801 -2.463 1.00 0.00 C ATOM 276 OH TYR A 18 6.123 -4.745 -3.457 1.00 0.00 O ATOM 0 H TYR A 18 4.725 -0.450 3.061 1.00 0.00 H new ATOM 0 HA TYR A 18 5.552 -2.193 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.221 0.051 0.385 1.00 0.00 H new ATOM 0 HB3 TYR A 18 7.827 -0.567 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.451 -1.822 -0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 18 8.718 -2.166 -0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.166 -3.521 -2.167 1.00 0.00 H new ATOM 0 HE2 TYR A 18 8.432 -3.863 -2.527 1.00 0.00 H new ATOM 0 HH TYR A 18 7.003 -5.041 -3.770 1.00 0.00 H new ATOM 286 N ARG A 19 7.354 -1.976 4.069 1.00 0.00 N ATOM 287 CA ARG A 19 8.452 -2.497 4.925 1.00 0.00 C ATOM 288 C ARG A 19 9.794 -2.040 4.350 1.00 0.00 C ATOM 289 O ARG A 19 10.699 -2.826 4.161 1.00 0.00 O ATOM 290 CB ARG A 19 8.382 -4.022 4.952 1.00 0.00 C ATOM 291 CG ARG A 19 9.470 -4.578 5.876 1.00 0.00 C ATOM 292 CD ARG A 19 9.268 -6.081 6.062 1.00 0.00 C ATOM 293 NE ARG A 19 10.592 -6.765 6.035 1.00 0.00 N ATOM 294 CZ ARG A 19 10.985 -7.463 7.065 1.00 0.00 C ATOM 295 NH1 ARG A 19 10.614 -8.709 7.188 1.00 0.00 N ATOM 296 NH2 ARG A 19 11.750 -6.916 7.971 1.00 0.00 N ATOM 0 H ARG A 19 6.542 -1.628 4.578 1.00 0.00 H new ATOM 0 HA ARG A 19 8.351 -2.117 5.941 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.400 -4.343 5.298 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.511 -4.418 3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.455 -4.383 5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.433 -4.074 6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.764 -6.277 7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.627 -6.474 5.272 1.00 0.00 H new ATOM 0 HE ARG A 19 11.190 -6.688 5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.017 -9.136 6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.921 -9.255 7.993 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.040 -5.943 7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.057 -7.462 8.776 1.00 0.00 H new ATOM 310 N TYR A 20 9.927 -0.768 4.067 1.00 0.00 N ATOM 311 CA TYR A 20 11.220 -0.270 3.501 1.00 0.00 C ATOM 312 C TYR A 20 11.052 1.110 2.854 1.00 0.00 C ATOM 313 O TYR A 20 12.020 1.765 2.521 1.00 0.00 O ATOM 314 CB TYR A 20 11.714 -1.250 2.436 1.00 0.00 C ATOM 315 CG TYR A 20 12.998 -1.899 2.897 1.00 0.00 C ATOM 316 CD1 TYR A 20 13.994 -1.129 3.511 1.00 0.00 C ATOM 317 CD2 TYR A 20 13.191 -3.273 2.709 1.00 0.00 C ATOM 318 CE1 TYR A 20 15.182 -1.735 3.938 1.00 0.00 C ATOM 319 CE2 TYR A 20 14.379 -3.878 3.136 1.00 0.00 C ATOM 320 CZ TYR A 20 15.374 -3.110 3.751 1.00 0.00 C ATOM 321 OH TYR A 20 16.544 -3.708 4.172 1.00 0.00 O ATOM 0 H TYR A 20 9.206 -0.059 4.201 1.00 0.00 H new ATOM 0 HA TYR A 20 11.937 -0.189 4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.957 -2.012 2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.878 -0.726 1.494 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.846 -0.069 3.655 1.00 0.00 H new ATOM 0 HD2 TYR A 20 12.423 -3.866 2.235 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.950 -1.142 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 20 14.528 -4.938 2.991 1.00 0.00 H new ATOM 0 HH TYR A 20 16.514 -4.666 3.967 1.00 0.00 H new ATOM 331 N ARG A 21 9.848 1.557 2.657 1.00 0.00 N ATOM 332 CA ARG A 21 9.646 2.882 2.021 1.00 0.00 C ATOM 333 C ARG A 21 10.269 2.860 0.623 1.00 0.00 C ATOM 334 O ARG A 21 10.936 3.784 0.208 1.00 0.00 O ATOM 335 CB ARG A 21 10.311 3.949 2.881 1.00 0.00 C ATOM 336 CG ARG A 21 10.222 5.304 2.176 1.00 0.00 C ATOM 337 CD ARG A 21 10.352 6.430 3.200 1.00 0.00 C ATOM 338 NE ARG A 21 10.607 7.717 2.489 1.00 0.00 N ATOM 339 CZ ARG A 21 11.668 8.423 2.771 1.00 0.00 C ATOM 340 NH1 ARG A 21 11.626 9.312 3.723 1.00 0.00 N ATOM 341 NH2 ARG A 21 12.772 8.241 2.097 1.00 0.00 N ATOM 0 H ARG A 21 8.993 1.061 2.910 1.00 0.00 H new ATOM 0 HA ARG A 21 8.583 3.107 1.934 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.824 4.001 3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.354 3.688 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.011 5.388 1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.272 5.388 1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.441 6.504 3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.167 6.216 3.892 1.00 0.00 H new ATOM 0 HE ARG A 21 9.951 8.046 1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.764 9.456 4.248 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.455 9.863 3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.805 7.547 1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.601 8.793 2.318 1.00 0.00 H new ATOM 355 N SER A 22 10.046 1.808 -0.111 1.00 0.00 N ATOM 356 CA SER A 22 10.608 1.723 -1.480 1.00 0.00 C ATOM 357 C SER A 22 9.469 1.414 -2.444 1.00 0.00 C ATOM 358 O SER A 22 9.562 0.529 -3.266 1.00 0.00 O ATOM 359 CB SER A 22 11.651 0.606 -1.541 1.00 0.00 C ATOM 360 OG SER A 22 12.916 1.163 -1.875 1.00 0.00 O ATOM 0 H SER A 22 9.496 1.001 0.182 1.00 0.00 H new ATOM 0 HA SER A 22 11.086 2.665 -1.750 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.708 0.093 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.361 -0.138 -2.283 1.00 0.00 H new ATOM 0 HG SER A 22 13.186 0.852 -2.764 1.00 0.00 H new ATOM 366 N VAL A 23 8.387 2.135 -2.341 1.00 0.00 N ATOM 367 CA VAL A 23 7.240 1.884 -3.242 1.00 0.00 C ATOM 368 C VAL A 23 7.745 1.766 -4.682 1.00 0.00 C ATOM 369 O VAL A 23 7.119 1.148 -5.522 1.00 0.00 O ATOM 370 CB VAL A 23 6.257 3.048 -3.127 1.00 0.00 C ATOM 371 CG1 VAL A 23 6.995 4.366 -3.366 1.00 0.00 C ATOM 372 CG2 VAL A 23 5.153 2.883 -4.166 1.00 0.00 C ATOM 0 H VAL A 23 8.252 2.889 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 23 6.739 0.957 -2.963 1.00 0.00 H new ATOM 0 HB VAL A 23 5.818 3.057 -2.129 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.293 5.196 -3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.783 4.482 -2.622 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.436 4.361 -4.363 1.00 0.00 H new ATOM 0 HG21 VAL A 23 4.451 3.713 -4.085 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.591 2.874 -5.164 1.00 0.00 H new ATOM 0 HG23 VAL A 23 4.627 1.944 -3.992 1.00 0.00 H new ATOM 382 N ILE A 24 8.880 2.346 -4.973 1.00 0.00 N ATOM 383 CA ILE A 24 9.424 2.259 -6.356 1.00 0.00 C ATOM 384 C ILE A 24 10.298 1.004 -6.474 1.00 0.00 C ATOM 385 O ILE A 24 11.067 0.841 -7.399 1.00 0.00 O ATOM 386 CB ILE A 24 10.212 3.552 -6.671 1.00 0.00 C ATOM 387 CG1 ILE A 24 9.539 4.277 -7.838 1.00 0.00 C ATOM 388 CG2 ILE A 24 11.674 3.258 -7.043 1.00 0.00 C ATOM 389 CD1 ILE A 24 8.730 5.461 -7.303 1.00 0.00 C ATOM 0 H ILE A 24 9.451 2.874 -4.313 1.00 0.00 H new ATOM 0 HA ILE A 24 8.620 2.173 -7.087 1.00 0.00 H new ATOM 0 HB ILE A 24 10.210 4.171 -5.774 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.291 4.626 -8.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.887 3.591 -8.379 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.190 4.194 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 24 12.166 2.753 -6.212 1.00 0.00 H new ATOM 0 HG23 ILE A 24 11.703 2.618 -7.925 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.250 5.979 -8.134 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.969 5.099 -6.612 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.395 6.150 -6.782 1.00 0.00 H new ATOM 401 N LYS A 25 10.156 0.110 -5.549 1.00 0.00 N ATOM 402 CA LYS A 25 10.946 -1.142 -5.592 1.00 0.00 C ATOM 403 C LYS A 25 12.438 -0.802 -5.729 1.00 0.00 C ATOM 404 O LYS A 25 13.032 -0.243 -4.829 1.00 0.00 O ATOM 405 CB LYS A 25 10.462 -1.981 -6.774 1.00 0.00 C ATOM 406 CG LYS A 25 8.938 -2.112 -6.717 1.00 0.00 C ATOM 407 CD LYS A 25 8.316 -1.330 -7.876 1.00 0.00 C ATOM 408 CE LYS A 25 7.771 -2.309 -8.918 1.00 0.00 C ATOM 409 NZ LYS A 25 6.294 -2.114 -8.889 1.00 0.00 N ATOM 0 H LYS A 25 9.520 0.192 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 25 10.813 -1.713 -4.673 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.763 -1.514 -7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.924 -2.968 -6.746 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.650 -3.162 -6.776 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.565 -1.732 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.514 -0.690 -7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.062 -0.677 -8.330 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.178 -2.100 -9.907 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.039 -3.337 -8.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.846 -2.751 -9.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.934 -2.326 -7.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.069 -1.128 -9.132 1.00 0.00 H new ATOM 423 N ALA A 26 13.055 -1.123 -6.836 1.00 0.00 N ATOM 424 CA ALA A 26 14.502 -0.804 -6.992 1.00 0.00 C ATOM 425 C ALA A 26 14.704 0.708 -6.878 1.00 0.00 C ATOM 426 O ALA A 26 14.201 1.420 -7.731 1.00 0.00 O ATOM 427 CB ALA A 26 14.985 -1.282 -8.363 1.00 0.00 C ATOM 428 OXT ALA A 26 15.361 1.128 -5.939 1.00 0.00 O ATOM 0 H ALA A 26 12.622 -1.589 -7.633 1.00 0.00 H new ATOM 0 HA ALA A 26 15.072 -1.307 -6.211 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.044 -1.049 -8.477 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.840 -2.359 -8.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 14.416 -0.779 -9.145 1.00 0.00 H new TER 434 ALA A 26