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+ 175:sc= -0.0822 (180deg=-0.162) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0567 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.059) 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 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -87:sc= 0.58 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0017) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.214 27.443 7.925 1.00 0.00 N ATOM 2 CA THR A 1 -2.371 26.410 7.347 1.00 0.00 C ATOM 3 C THR A 1 -2.928 25.023 7.673 1.00 0.00 C ATOM 4 O THR A 1 -2.357 24.010 7.270 1.00 0.00 O ATOM 5 CB THR A 1 -0.943 26.626 7.854 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.632 27.959 7.455 1.00 0.00 O ATOM 7 CG2 THR A 1 0.079 25.766 7.109 1.00 0.00 C ATOM 0 H1 THR A 1 -2.779 28.374 7.768 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.151 27.419 7.475 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.316 27.276 8.946 1.00 0.00 H new ATOM 0 HA THR A 1 -2.358 26.473 6.259 1.00 0.00 H new ATOM 0 HB THR A 1 -0.898 26.401 8.920 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.277 28.184 7.745 1.00 0.00 H new ATOM 0 HG21 THR A 1 1.075 25.958 7.507 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.168 24.712 7.240 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.059 26.014 6.048 1.00 0.00 H new ATOM 15 N SER A 2 -4.036 25.021 8.400 1.00 0.00 N ATOM 16 CA SER A 2 -4.676 23.775 8.785 1.00 0.00 C ATOM 17 C SER A 2 -5.369 23.147 7.574 1.00 0.00 C ATOM 18 O SER A 2 -5.827 22.007 7.638 1.00 0.00 O ATOM 19 CB SER A 2 -5.682 23.999 9.916 1.00 0.00 C ATOM 20 OG SER A 2 -5.465 23.109 11.007 1.00 0.00 O ATOM 0 H SER A 2 -4.507 25.863 8.732 1.00 0.00 H new ATOM 0 HA SER A 2 -3.907 23.094 9.149 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.609 25.028 10.268 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.694 23.864 9.533 1.00 0.00 H new ATOM 0 HG SER A 2 -6.126 23.285 11.709 1.00 0.00 H new ATOM 26 N SER A 3 -5.426 23.919 6.499 1.00 0.00 N ATOM 27 CA SER A 3 -6.056 23.453 5.275 1.00 0.00 C ATOM 28 C SER A 3 -5.075 22.591 4.477 1.00 0.00 C ATOM 29 O SER A 3 -5.457 21.959 3.493 1.00 0.00 O ATOM 30 CB SER A 3 -6.544 24.627 4.425 1.00 0.00 C ATOM 31 OG SER A 3 -7.964 24.643 4.302 1.00 0.00 O ATOM 0 H SER A 3 -5.046 24.864 6.450 1.00 0.00 H new ATOM 0 HA SER A 3 -6.923 22.850 5.545 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.208 25.563 4.872 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.095 24.568 3.434 1.00 0.00 H new ATOM 0 HG SER A 3 -8.236 25.408 3.754 1.00 0.00 H new ATOM 37 N ILE A 4 -3.830 22.593 4.931 1.00 0.00 N ATOM 38 CA ILE A 4 -2.792 21.819 4.271 1.00 0.00 C ATOM 39 C ILE A 4 -2.509 20.555 5.085 1.00 0.00 C ATOM 40 O ILE A 4 -2.553 19.447 4.553 1.00 0.00 O ATOM 41 CB ILE A 4 -1.553 22.684 4.027 1.00 0.00 C ATOM 42 CG1 ILE A 4 -1.835 23.761 2.978 1.00 0.00 C ATOM 43 CG2 ILE A 4 -0.347 21.820 3.653 1.00 0.00 C ATOM 44 CD1 ILE A 4 -1.084 25.054 3.305 1.00 0.00 C ATOM 0 H ILE A 4 -3.517 23.118 5.747 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.126 21.495 3.285 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.305 23.197 4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.536 23.402 1.993 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.906 23.959 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.520 22.459 3.485 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.133 21.124 4.464 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.568 21.261 2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.301 25.803 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.403 25.423 4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.012 24.857 3.324 1.00 0.00 H new ATOM 56 N VAL A 5 -2.226 20.764 6.363 1.00 0.00 N ATOM 57 CA VAL A 5 -1.936 19.654 7.255 1.00 0.00 C ATOM 58 C VAL A 5 -2.951 18.534 7.017 1.00 0.00 C ATOM 59 O VAL A 5 -2.573 17.403 6.716 1.00 0.00 O ATOM 60 CB VAL A 5 -1.914 20.142 8.706 1.00 0.00 C ATOM 61 CG1 VAL A 5 -1.913 18.962 9.680 1.00 0.00 C ATOM 62 CG2 VAL A 5 -0.717 21.061 8.957 1.00 0.00 C ATOM 0 H VAL A 5 -2.191 21.684 6.801 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.947 19.245 7.047 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.822 20.720 8.880 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.897 19.335 10.704 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.810 18.362 9.526 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.031 18.346 9.505 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.725 21.394 9.995 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.207 20.518 8.757 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.779 21.927 8.298 1.00 0.00 H new ATOM 72 N HIS A 6 -4.219 18.888 7.160 1.00 0.00 N ATOM 73 CA HIS A 6 -5.291 17.927 6.963 1.00 0.00 C ATOM 74 C HIS A 6 -4.996 17.075 5.727 1.00 0.00 C ATOM 75 O HIS A 6 -4.873 15.856 5.825 1.00 0.00 O ATOM 76 CB HIS A 6 -6.647 18.633 6.888 1.00 0.00 C ATOM 77 CG HIS A 6 -7.830 17.711 7.060 1.00 0.00 C ATOM 78 ND1 HIS A 6 -8.054 16.987 8.218 1.00 0.00 N ATOM 79 CD2 HIS A 6 -8.851 17.403 6.209 1.00 0.00 C ATOM 80 CE1 HIS A 6 -9.162 16.278 8.060 1.00 0.00 C ATOM 81 NE2 HIS A 6 -9.654 16.537 6.815 1.00 0.00 N ATOM 0 H HIS A 6 -4.529 19.827 7.410 1.00 0.00 H new ATOM 0 HA HIS A 6 -5.344 17.255 7.820 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -6.686 19.405 7.657 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.730 19.138 5.925 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.983 17.797 5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.599 15.612 8.789 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -10.500 16.132 6.415 1.00 0.00 H new ATOM 90 N LEU A 7 -4.892 17.752 4.593 1.00 0.00 N ATOM 91 CA LEU A 7 -4.615 17.072 3.339 1.00 0.00 C ATOM 92 C LEU A 7 -3.566 15.984 3.575 1.00 0.00 C ATOM 93 O LEU A 7 -3.834 14.802 3.365 1.00 0.00 O ATOM 94 CB LEU A 7 -4.221 18.081 2.258 1.00 0.00 C ATOM 95 CG LEU A 7 -5.328 18.485 1.283 1.00 0.00 C ATOM 96 CD1 LEU A 7 -5.398 17.515 0.102 1.00 0.00 C ATOM 97 CD2 LEU A 7 -6.672 18.613 2.001 1.00 0.00 C ATOM 0 H LEU A 7 -4.995 18.764 4.516 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.512 16.576 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.849 18.981 2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.393 17.664 1.684 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.086 19.468 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.193 17.825 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.446 17.519 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.605 16.510 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.441 18.901 1.285 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.936 17.656 2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.598 19.373 2.779 1.00 0.00 H new ATOM 109 N CYS A 8 -2.393 16.421 4.010 1.00 0.00 N ATOM 110 CA CYS A 8 -1.303 15.499 4.278 1.00 0.00 C ATOM 111 C CYS A 8 -1.854 14.326 5.091 1.00 0.00 C ATOM 112 O CYS A 8 -1.682 13.168 4.713 1.00 0.00 O ATOM 113 CB CYS A 8 -0.139 16.190 4.990 1.00 0.00 C ATOM 114 SG CYS A 8 1.451 15.645 4.266 1.00 0.00 S ATOM 0 H CYS A 8 -2.174 17.402 4.183 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.898 15.128 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.237 17.272 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.163 15.956 6.054 1.00 0.00 H new ATOM 0 HG CYS A 8 2.432 16.240 4.877 1.00 0.00 H new ATOM 120 N ALA A 9 -2.505 14.666 6.193 1.00 0.00 N ATOM 121 CA ALA A 9 -3.083 13.656 7.063 1.00 0.00 C ATOM 122 C ALA A 9 -3.790 12.600 6.212 1.00 0.00 C ATOM 123 O ALA A 9 -3.401 11.433 6.215 1.00 0.00 O ATOM 124 CB ALA A 9 -4.027 14.324 8.065 1.00 0.00 C ATOM 0 H ALA A 9 -2.645 15.627 6.504 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.304 13.152 7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.460 13.566 8.718 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.470 15.044 8.665 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.823 14.838 7.527 1.00 0.00 H new ATOM 130 N ILE A 10 -4.816 13.047 5.502 1.00 0.00 N ATOM 131 CA ILE A 10 -5.581 12.155 4.648 1.00 0.00 C ATOM 132 C ILE A 10 -4.623 11.217 3.910 1.00 0.00 C ATOM 133 O ILE A 10 -4.587 10.018 4.185 1.00 0.00 O ATOM 134 CB ILE A 10 -6.495 12.956 3.718 1.00 0.00 C ATOM 135 CG1 ILE A 10 -7.608 13.647 4.507 1.00 0.00 C ATOM 136 CG2 ILE A 10 -7.049 12.072 2.599 1.00 0.00 C ATOM 137 CD1 ILE A 10 -8.223 14.792 3.699 1.00 0.00 C ATOM 0 H ILE A 10 -5.135 14.016 5.501 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.243 11.529 5.247 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.901 13.739 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.381 12.922 4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.208 14.033 5.445 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.695 12.666 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.224 11.666 2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.623 11.253 3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.012 15.267 4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.453 15.527 3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.643 14.399 2.773 1.00 0.00 H new ATOM 149 N SER A 11 -3.870 11.798 2.987 1.00 0.00 N ATOM 150 CA SER A 11 -2.915 11.029 2.208 1.00 0.00 C ATOM 151 C SER A 11 -2.195 10.022 3.108 1.00 0.00 C ATOM 152 O SER A 11 -2.287 8.815 2.892 1.00 0.00 O ATOM 153 CB SER A 11 -1.901 11.945 1.520 1.00 0.00 C ATOM 154 OG SER A 11 -2.537 12.991 0.789 1.00 0.00 O ATOM 0 H SER A 11 -3.902 12.792 2.761 1.00 0.00 H new ATOM 0 HA SER A 11 -3.461 10.490 1.434 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.237 12.377 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.280 11.356 0.845 1.00 0.00 H new ATOM 0 HG SER A 11 -1.856 13.555 0.366 1.00 0.00 H new ATOM 160 N LEU A 12 -1.495 10.557 4.097 1.00 0.00 N ATOM 161 CA LEU A 12 -0.760 9.720 5.031 1.00 0.00 C ATOM 162 C LEU A 12 -1.602 8.492 5.381 1.00 0.00 C ATOM 163 O LEU A 12 -1.184 7.360 5.145 1.00 0.00 O ATOM 164 CB LEU A 12 -0.323 10.534 6.250 1.00 0.00 C ATOM 165 CG LEU A 12 0.097 9.727 7.480 1.00 0.00 C ATOM 166 CD1 LEU A 12 1.380 10.290 8.094 1.00 0.00 C ATOM 167 CD2 LEU A 12 -1.041 9.650 8.500 1.00 0.00 C ATOM 0 H LEU A 12 -1.421 11.559 4.272 1.00 0.00 H new ATOM 0 HA LEU A 12 0.160 9.356 4.573 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.511 11.172 5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.143 11.193 6.535 1.00 0.00 H new ATOM 0 HG LEU A 12 0.314 8.707 7.162 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.656 9.698 8.967 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.184 10.249 7.359 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.216 11.325 8.395 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.716 9.071 9.364 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.313 10.656 8.819 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.906 9.168 8.044 1.00 0.00 H new ATOM 179 N ILE A 13 -2.775 8.758 5.938 1.00 0.00 N ATOM 180 CA ILE A 13 -3.680 7.688 6.323 1.00 0.00 C ATOM 181 C ILE A 13 -3.965 6.805 5.107 1.00 0.00 C ATOM 182 O ILE A 13 -3.908 5.579 5.199 1.00 0.00 O ATOM 183 CB ILE A 13 -4.939 8.261 6.976 1.00 0.00 C ATOM 184 CG1 ILE A 13 -4.583 9.151 8.169 1.00 0.00 C ATOM 185 CG2 ILE A 13 -5.912 7.146 7.363 1.00 0.00 C ATOM 186 CD1 ILE A 13 -5.626 10.253 8.363 1.00 0.00 C ATOM 0 H ILE A 13 -3.119 9.698 6.132 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.219 7.052 7.078 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.445 8.891 6.245 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.517 8.545 9.072 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.601 9.598 8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.798 7.581 7.825 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.203 6.591 6.471 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.429 6.470 8.069 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.348 10.870 9.217 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.672 10.872 7.467 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.602 9.803 8.543 1.00 0.00 H new ATOM 198 N ARG A 14 -4.266 7.461 3.996 1.00 0.00 N ATOM 199 CA ARG A 14 -4.560 6.750 2.764 1.00 0.00 C ATOM 200 C ARG A 14 -3.331 5.967 2.296 1.00 0.00 C ATOM 201 O ARG A 14 -3.432 5.118 1.412 1.00 0.00 O ATOM 202 CB ARG A 14 -4.990 7.718 1.659 1.00 0.00 C ATOM 203 CG ARG A 14 -6.192 7.171 0.888 1.00 0.00 C ATOM 204 CD ARG A 14 -7.331 8.191 0.852 1.00 0.00 C ATOM 205 NE ARG A 14 -8.356 7.841 1.860 1.00 0.00 N ATOM 206 CZ ARG A 14 -9.582 8.382 1.905 1.00 0.00 C ATOM 207 NH1 ARG A 14 -9.942 9.300 0.998 1.00 0.00 N ATOM 208 NH2 ARG A 14 -10.447 8.004 2.856 1.00 0.00 N ATOM 0 H ARG A 14 -4.313 8.477 3.924 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.379 6.060 2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.243 8.684 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.159 7.885 0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.892 6.920 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.539 6.249 1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.942 9.190 1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.779 8.213 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.115 7.144 2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.284 9.587 0.274 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.875 9.712 1.032 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.173 7.305 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.380 8.416 2.890 1.00 0.00 H new ATOM 222 N TYR A 15 -2.200 6.280 2.911 1.00 0.00 N ATOM 223 CA TYR A 15 -0.954 5.616 2.569 1.00 0.00 C ATOM 224 C TYR A 15 -0.391 4.855 3.771 1.00 0.00 C ATOM 225 O TYR A 15 0.714 4.318 3.708 1.00 0.00 O ATOM 226 CB TYR A 15 0.023 6.728 2.181 1.00 0.00 C ATOM 227 CG TYR A 15 0.039 7.047 0.685 1.00 0.00 C ATOM 228 CD1 TYR A 15 -0.927 7.872 0.145 1.00 0.00 C ATOM 229 CD2 TYR A 15 1.020 6.512 -0.125 1.00 0.00 C ATOM 230 CE1 TYR A 15 -0.912 8.173 -1.263 1.00 0.00 C ATOM 231 CE2 TYR A 15 1.036 6.813 -1.533 1.00 0.00 C ATOM 232 CZ TYR A 15 0.069 7.628 -2.032 1.00 0.00 C ATOM 233 OH TYR A 15 0.083 7.912 -3.362 1.00 0.00 O ATOM 0 H TYR A 15 -2.121 6.985 3.644 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.110 4.897 1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.234 7.632 2.732 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.027 6.440 2.492 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.694 8.292 0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.776 5.867 0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.662 8.816 -1.698 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.798 6.401 -2.178 1.00 0.00 H new ATOM 0 HH TYR A 15 0.840 7.456 -3.786 1.00 0.00 H new ATOM 243 N TRP A 16 -1.176 4.833 4.838 1.00 0.00 N ATOM 244 CA TRP A 16 -0.770 4.147 6.052 1.00 0.00 C ATOM 245 C TRP A 16 -0.541 2.673 5.709 1.00 0.00 C ATOM 246 O TRP A 16 0.413 2.062 6.186 1.00 0.00 O ATOM 247 CB TRP A 16 -1.799 4.348 7.167 1.00 0.00 C ATOM 248 CG TRP A 16 -2.785 3.188 7.320 1.00 0.00 C ATOM 249 CD1 TRP A 16 -3.818 2.874 6.527 1.00 0.00 C ATOM 250 CD2 TRP A 16 -2.788 2.195 8.367 1.00 0.00 C ATOM 251 NE1 TRP A 16 -4.485 1.755 6.985 1.00 0.00 N ATOM 252 CE2 TRP A 16 -3.838 1.329 8.139 1.00 0.00 C ATOM 253 CE3 TRP A 16 -1.931 2.033 9.470 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -4.130 0.242 8.971 1.00 0.00 C ATOM 255 CZ3 TRP A 16 -2.236 0.942 10.292 1.00 0.00 C ATOM 256 CH2 TRP A 16 -3.290 0.061 10.077 1.00 0.00 C ATOM 0 H TRP A 16 -2.092 5.280 4.887 1.00 0.00 H new ATOM 0 HA TRP A 16 0.161 4.564 6.437 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.273 4.492 8.111 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.358 5.263 6.971 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.094 3.426 5.641 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.302 1.321 6.556 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.103 2.698 9.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.958 -0.421 8.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.608 0.772 11.154 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.460 -0.759 10.759 1.00 0.00 H new ATOM 267 N SER A 17 -1.433 2.146 4.883 1.00 0.00 N ATOM 268 CA SER A 17 -1.340 0.756 4.470 1.00 0.00 C ATOM 269 C SER A 17 -0.093 0.548 3.608 1.00 0.00 C ATOM 270 O SER A 17 -0.196 0.337 2.401 1.00 0.00 O ATOM 271 CB SER A 17 -2.592 0.325 3.703 1.00 0.00 C ATOM 272 OG SER A 17 -2.884 -1.057 3.892 1.00 0.00 O ATOM 0 H SER A 17 -2.223 2.656 4.489 1.00 0.00 H new ATOM 0 HA SER A 17 -1.263 0.138 5.365 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.442 0.923 4.031 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.453 0.524 2.640 1.00 0.00 H new ATOM 0 HG SER A 17 -3.691 -1.293 3.388 1.00 0.00 H new ATOM 278 N ILE A 18 1.057 0.616 4.263 1.00 0.00 N ATOM 279 CA ILE A 18 2.323 0.437 3.572 1.00 0.00 C ATOM 280 C ILE A 18 3.466 0.495 4.588 1.00 0.00 C ATOM 281 O ILE A 18 4.430 -0.262 4.486 1.00 0.00 O ATOM 282 CB ILE A 18 2.460 1.451 2.434 1.00 0.00 C ATOM 283 CG1 ILE A 18 3.134 0.818 1.215 1.00 0.00 C ATOM 284 CG2 ILE A 18 3.192 2.709 2.906 1.00 0.00 C ATOM 285 CD1 ILE A 18 4.461 0.162 1.601 1.00 0.00 C ATOM 0 H ILE A 18 1.139 0.792 5.264 1.00 0.00 H new ATOM 0 HA ILE A 18 2.364 -0.545 3.100 1.00 0.00 H new ATOM 0 HB ILE A 18 1.460 1.757 2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.471 0.074 0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.308 1.580 0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.276 3.413 2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.634 3.171 3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.189 2.440 3.256 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.919 -0.280 0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.130 0.914 2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.280 -0.616 2.343 1.00 0.00 H new ATOM 297 N THR A 19 3.320 1.400 5.544 1.00 0.00 N ATOM 298 CA THR A 19 4.328 1.567 6.577 1.00 0.00 C ATOM 299 C THR A 19 4.799 0.203 7.087 1.00 0.00 C ATOM 300 O THR A 19 5.995 -0.082 7.093 1.00 0.00 O ATOM 301 CB THR A 19 3.738 2.455 7.675 1.00 0.00 C ATOM 302 OG1 THR A 19 2.378 2.039 7.765 1.00 0.00 O ATOM 303 CG2 THR A 19 3.652 3.924 7.255 1.00 0.00 C ATOM 0 H THR A 19 2.519 2.026 5.625 1.00 0.00 H new ATOM 0 HA THR A 19 5.218 2.059 6.185 1.00 0.00 H new ATOM 0 HB THR A 19 4.345 2.370 8.577 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.839 2.539 7.117 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.227 4.511 8.069 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.650 4.295 7.023 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.018 4.014 6.373 1.00 0.00 H new ATOM 311 N GLN A 20 3.833 -0.603 7.503 1.00 0.00 N ATOM 312 CA GLN A 20 4.134 -1.930 8.014 1.00 0.00 C ATOM 313 C GLN A 20 5.123 -2.643 7.089 1.00 0.00 C ATOM 314 O GLN A 20 5.903 -3.482 7.537 1.00 0.00 O ATOM 315 CB GLN A 20 2.856 -2.753 8.189 1.00 0.00 C ATOM 316 CG GLN A 20 1.975 -2.167 9.295 1.00 0.00 C ATOM 317 CD GLN A 20 1.844 -3.143 10.466 1.00 0.00 C ATOM 318 OE1 GLN A 20 1.103 -4.111 10.421 1.00 0.00 O ATOM 319 NE2 GLN A 20 2.603 -2.835 11.514 1.00 0.00 N ATOM 0 H GLN A 20 2.842 -0.363 7.497 1.00 0.00 H new ATOM 0 HA GLN A 20 4.596 -1.824 8.996 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.302 -2.775 7.251 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.113 -3.784 8.432 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.402 -1.228 9.646 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.987 -1.938 8.895 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.201 -2.009 11.485 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.587 -3.425 12.346 1.00 0.00 H new ATOM 328 N ALA A 21 5.057 -2.284 5.815 1.00 0.00 N ATOM 329 CA ALA A 21 5.936 -2.879 4.823 1.00 0.00 C ATOM 330 C ALA A 21 6.608 -1.769 4.012 1.00 0.00 C ATOM 331 O ALA A 21 6.116 -1.386 2.952 1.00 0.00 O ATOM 332 CB ALA A 21 5.137 -3.842 3.944 1.00 0.00 C ATOM 0 H ALA A 21 4.408 -1.588 5.447 1.00 0.00 H new ATOM 0 HA ALA A 21 6.724 -3.457 5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.797 -4.288 3.200 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.706 -4.628 4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.338 -3.297 3.441 1.00 0.00 H new ATOM 338 N ILE A 22 7.721 -1.284 4.541 1.00 0.00 N ATOM 339 CA ILE A 22 8.465 -0.226 3.879 1.00 0.00 C ATOM 340 C ILE A 22 9.930 -0.646 3.743 1.00 0.00 C ATOM 341 O ILE A 22 10.459 -0.717 2.634 1.00 0.00 O ATOM 342 CB ILE A 22 8.273 1.104 4.611 1.00 0.00 C ATOM 343 CG1 ILE A 22 6.940 1.751 4.231 1.00 0.00 C ATOM 344 CG2 ILE A 22 9.456 2.042 4.366 1.00 0.00 C ATOM 345 CD1 ILE A 22 6.841 3.172 4.791 1.00 0.00 C ATOM 0 H ILE A 22 8.126 -1.604 5.421 1.00 0.00 H new ATOM 0 HA ILE A 22 8.083 -0.067 2.871 1.00 0.00 H new ATOM 0 HB ILE A 22 8.240 0.902 5.682 1.00 0.00 H new ATOM 0 HG12 ILE A 22 6.840 1.776 3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.117 1.147 4.613 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.293 2.979 4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.372 1.574 4.727 1.00 0.00 H new ATOM 0 HG23 ILE A 22 9.547 2.242 3.298 1.00 0.00 H new ATOM 0 HD11 ILE A 22 5.884 3.609 4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.917 3.141 5.878 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.652 3.779 4.388 1.00 0.00 H new ATOM 357 N GLU A 23 10.544 -0.915 4.885 1.00 0.00 N ATOM 358 CA GLU A 23 11.938 -1.326 4.907 1.00 0.00 C ATOM 359 C GLU A 23 12.050 -2.832 4.660 1.00 0.00 C ATOM 360 O GLU A 23 12.934 -3.281 3.932 1.00 0.00 O ATOM 361 CB GLU A 23 12.604 -0.936 6.228 1.00 0.00 C ATOM 362 CG GLU A 23 14.108 -0.730 6.044 1.00 0.00 C ATOM 363 CD GLU A 23 14.903 -1.831 6.749 1.00 0.00 C ATOM 364 OE1 GLU A 23 14.434 -2.272 7.820 1.00 0.00 O ATOM 365 OE2 GLU A 23 15.962 -2.206 6.201 1.00 0.00 O ATOM 0 H GLU A 23 10.102 -0.857 5.802 1.00 0.00 H new ATOM 0 HA GLU A 23 12.463 -0.805 4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.152 -0.021 6.611 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.428 -1.713 6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.351 -0.725 4.981 1.00 0.00 H new ATOM 0 HG3 GLU A 23 14.397 0.243 6.441 1.00 0.00 H new ATOM 372 N TYR A 24 11.142 -3.571 5.281 1.00 0.00 N ATOM 373 CA TYR A 24 11.128 -5.016 5.137 1.00 0.00 C ATOM 374 C TYR A 24 10.924 -5.421 3.676 1.00 0.00 C ATOM 375 O TYR A 24 11.676 -6.233 3.142 1.00 0.00 O ATOM 376 CB TYR A 24 9.938 -5.511 5.962 1.00 0.00 C ATOM 377 CG TYR A 24 10.216 -5.599 7.464 1.00 0.00 C ATOM 378 CD1 TYR A 24 10.751 -6.754 8.000 1.00 0.00 C ATOM 379 CD2 TYR A 24 9.933 -4.525 8.283 1.00 0.00 C ATOM 380 CE1 TYR A 24 11.012 -6.837 9.414 1.00 0.00 C ATOM 381 CE2 TYR A 24 10.195 -4.609 9.697 1.00 0.00 C ATOM 382 CZ TYR A 24 10.721 -5.760 10.192 1.00 0.00 C ATOM 383 OH TYR A 24 10.968 -5.839 11.527 1.00 0.00 O ATOM 0 H TYR A 24 10.411 -3.195 5.885 1.00 0.00 H new ATOM 0 HA TYR A 24 12.074 -5.443 5.470 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.092 -4.843 5.798 1.00 0.00 H new ATOM 0 HB3 TYR A 24 9.642 -6.495 5.599 1.00 0.00 H new ATOM 0 HD1 TYR A 24 10.974 -7.594 7.359 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.515 -3.622 7.864 1.00 0.00 H new ATOM 0 HE1 TYR A 24 11.429 -7.734 9.847 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.978 -3.776 10.349 1.00 0.00 H new ATOM 0 HH TYR A 24 10.713 -4.996 11.957 1.00 0.00 H new ATOM 393 N ASN A 25 9.901 -4.834 3.071 1.00 0.00 N ATOM 394 CA ASN A 25 9.588 -5.123 1.682 1.00 0.00 C ATOM 395 C ASN A 25 10.825 -4.864 0.820 1.00 0.00 C ATOM 396 O ASN A 25 11.254 -5.736 0.066 1.00 0.00 O ATOM 397 CB ASN A 25 8.460 -4.223 1.173 1.00 0.00 C ATOM 398 CG ASN A 25 7.896 -4.745 -0.150 1.00 0.00 C ATOM 399 OD1 ASN A 25 8.376 -4.429 -1.227 1.00 0.00 O ATOM 400 ND2 ASN A 25 6.854 -5.559 -0.010 1.00 0.00 N ATOM 0 H ASN A 25 9.279 -4.160 3.517 1.00 0.00 H new ATOM 0 HA ASN A 25 9.275 -6.165 1.617 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.665 -4.174 1.917 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.833 -3.208 1.038 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.406 -5.960 -0.834 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.503 -5.782 0.921 1.00 0.00 H new