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+ -157:sc= -2.23! (180deg=-3.42!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -34:sc= 0.176 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc=-0.000949 X(o=-0.00095,f=-0.095) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.391 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 -56:sc= 0.564 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.687 27.041 4.585 1.00 0.00 N ATOM 2 CA THR A 1 -4.120 27.198 5.914 1.00 0.00 C ATOM 3 C THR A 1 -4.744 26.190 6.882 1.00 0.00 C ATOM 4 O THR A 1 -4.055 25.640 7.740 1.00 0.00 O ATOM 5 CB THR A 1 -4.315 28.653 6.343 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.232 28.900 7.235 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.562 28.846 7.209 1.00 0.00 C ATOM 0 H1 THR A 1 -4.025 27.420 3.878 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.855 26.032 4.396 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.588 27.558 4.529 1.00 0.00 H new ATOM 0 HA THR A 1 -3.051 26.985 5.916 1.00 0.00 H new ATOM 0 HB THR A 1 -4.386 29.286 5.458 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.280 29.823 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.654 29.896 7.486 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.445 28.540 6.648 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.477 28.239 8.110 1.00 0.00 H new ATOM 15 N SER A 2 -6.041 25.979 6.711 1.00 0.00 N ATOM 16 CA SER A 2 -6.765 25.047 7.559 1.00 0.00 C ATOM 17 C SER A 2 -7.182 23.818 6.749 1.00 0.00 C ATOM 18 O SER A 2 -7.640 22.825 7.312 1.00 0.00 O ATOM 19 CB SER A 2 -7.993 25.712 8.184 1.00 0.00 C ATOM 20 OG SER A 2 -8.591 24.894 9.186 1.00 0.00 O ATOM 0 H SER A 2 -6.609 26.437 5.998 1.00 0.00 H new ATOM 0 HA SER A 2 -6.103 24.734 8.367 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.705 26.668 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.725 25.925 7.405 1.00 0.00 H new ATOM 0 HG SER A 2 -8.497 23.951 8.937 1.00 0.00 H new ATOM 26 N SER A 3 -7.007 23.924 5.440 1.00 0.00 N ATOM 27 CA SER A 3 -7.358 22.834 4.547 1.00 0.00 C ATOM 28 C SER A 3 -6.108 22.030 4.184 1.00 0.00 C ATOM 29 O SER A 3 -6.207 20.890 3.734 1.00 0.00 O ATOM 30 CB SER A 3 -8.039 23.356 3.280 1.00 0.00 C ATOM 31 OG SER A 3 -9.371 22.866 3.149 1.00 0.00 O ATOM 0 H SER A 3 -6.626 24.749 4.976 1.00 0.00 H new ATOM 0 HA SER A 3 -8.063 22.183 5.064 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.054 24.446 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.457 23.060 2.407 1.00 0.00 H new ATOM 0 HG SER A 3 -9.772 23.223 2.329 1.00 0.00 H new ATOM 37 N ILE A 4 -4.959 22.657 4.393 1.00 0.00 N ATOM 38 CA ILE A 4 -3.691 22.015 4.094 1.00 0.00 C ATOM 39 C ILE A 4 -3.448 20.884 5.095 1.00 0.00 C ATOM 40 O ILE A 4 -3.360 19.719 4.712 1.00 0.00 O ATOM 41 CB ILE A 4 -2.564 23.049 4.048 1.00 0.00 C ATOM 42 CG1 ILE A 4 -2.746 24.006 2.868 1.00 0.00 C ATOM 43 CG2 ILE A 4 -1.195 22.367 4.027 1.00 0.00 C ATOM 44 CD1 ILE A 4 -2.341 25.431 3.251 1.00 0.00 C ATOM 0 H ILE A 4 -4.880 23.603 4.766 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.718 21.563 3.102 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.612 23.647 4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.145 23.667 2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.786 23.995 2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.412 23.124 3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.077 21.761 4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.120 21.729 3.146 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.480 26.091 2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.961 25.775 4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.294 25.443 3.552 1.00 0.00 H new ATOM 56 N VAL A 5 -3.345 21.268 6.359 1.00 0.00 N ATOM 57 CA VAL A 5 -3.114 20.302 7.419 1.00 0.00 C ATOM 58 C VAL A 5 -3.979 19.064 7.172 1.00 0.00 C ATOM 59 O VAL A 5 -3.459 17.962 7.005 1.00 0.00 O ATOM 60 CB VAL A 5 -3.369 20.948 8.782 1.00 0.00 C ATOM 61 CG1 VAL A 5 -3.365 19.899 9.895 1.00 0.00 C ATOM 62 CG2 VAL A 5 -2.349 22.052 9.065 1.00 0.00 C ATOM 0 H VAL A 5 -3.417 22.236 6.673 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.074 19.977 7.419 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.358 21.405 8.756 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.549 20.385 10.853 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.147 19.164 9.705 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.396 19.400 9.921 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.553 22.495 10.040 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.344 21.629 9.062 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.422 22.820 8.295 1.00 0.00 H new ATOM 72 N HIS A 6 -5.285 19.288 7.157 1.00 0.00 N ATOM 73 CA HIS A 6 -6.227 18.205 6.934 1.00 0.00 C ATOM 74 C HIS A 6 -5.705 17.291 5.824 1.00 0.00 C ATOM 75 O HIS A 6 -5.481 16.102 6.047 1.00 0.00 O ATOM 76 CB HIS A 6 -7.625 18.753 6.641 1.00 0.00 C ATOM 77 CG HIS A 6 -8.703 18.199 7.543 1.00 0.00 C ATOM 78 ND1 HIS A 6 -8.890 16.843 7.742 1.00 0.00 N ATOM 79 CD2 HIS A 6 -9.647 18.833 8.297 1.00 0.00 C ATOM 80 CE1 HIS A 6 -9.904 16.679 8.579 1.00 0.00 C ATOM 81 NE2 HIS A 6 -10.372 17.913 8.921 1.00 0.00 N ATOM 0 H HIS A 6 -5.713 20.204 7.296 1.00 0.00 H new ATOM 0 HA HIS A 6 -6.317 17.605 7.839 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.606 19.838 6.738 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -7.882 18.530 5.605 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -9.781 19.902 8.373 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -10.292 15.734 8.929 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -11.151 18.099 9.553 1.00 0.00 H new ATOM 90 N LEU A 7 -5.525 17.881 4.651 1.00 0.00 N ATOM 91 CA LEU A 7 -5.033 17.134 3.505 1.00 0.00 C ATOM 92 C LEU A 7 -3.868 16.244 3.944 1.00 0.00 C ATOM 93 O LEU A 7 -3.891 15.034 3.725 1.00 0.00 O ATOM 94 CB LEU A 7 -4.682 18.084 2.358 1.00 0.00 C ATOM 95 CG LEU A 7 -5.866 18.746 1.650 1.00 0.00 C ATOM 96 CD1 LEU A 7 -5.423 20.007 0.905 1.00 0.00 C ATOM 97 CD2 LEU A 7 -6.577 17.755 0.727 1.00 0.00 C ATOM 0 H LEU A 7 -5.711 18.867 4.469 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.810 16.475 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.032 18.868 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.105 17.530 1.618 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.587 19.055 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.283 20.458 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.998 20.718 1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.672 19.744 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.414 18.251 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.877 17.393 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.947 16.913 1.313 1.00 0.00 H new ATOM 109 N CYS A 8 -2.879 16.877 4.556 1.00 0.00 N ATOM 110 CA CYS A 8 -1.708 16.158 5.028 1.00 0.00 C ATOM 111 C CYS A 8 -2.178 14.883 5.732 1.00 0.00 C ATOM 112 O CYS A 8 -1.877 13.777 5.287 1.00 0.00 O ATOM 113 CB CYS A 8 -0.839 17.026 5.940 1.00 0.00 C ATOM 114 SG CYS A 8 0.790 16.233 6.194 1.00 0.00 S ATOM 0 H CYS A 8 -2.864 17.881 4.736 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.076 15.892 4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.707 18.013 5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.336 17.170 6.899 1.00 0.00 H new ATOM 0 HG CYS A 8 1.520 16.980 6.968 1.00 0.00 H new ATOM 120 N ALA A 9 -2.910 15.082 6.819 1.00 0.00 N ATOM 121 CA ALA A 9 -3.425 13.962 7.589 1.00 0.00 C ATOM 122 C ALA A 9 -3.940 12.885 6.632 1.00 0.00 C ATOM 123 O ALA A 9 -3.416 11.773 6.604 1.00 0.00 O ATOM 124 CB ALA A 9 -4.510 14.458 8.547 1.00 0.00 C ATOM 0 H ALA A 9 -3.158 16.001 7.184 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.635 13.516 8.193 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.897 13.619 9.125 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.086 15.200 9.224 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.321 14.909 7.976 1.00 0.00 H new ATOM 130 N ILE A 10 -4.960 13.253 5.871 1.00 0.00 N ATOM 131 CA ILE A 10 -5.552 12.332 4.915 1.00 0.00 C ATOM 132 C ILE A 10 -4.441 11.661 4.106 1.00 0.00 C ATOM 133 O ILE A 10 -4.314 10.437 4.116 1.00 0.00 O ATOM 134 CB ILE A 10 -6.593 13.050 4.054 1.00 0.00 C ATOM 135 CG1 ILE A 10 -7.724 13.613 4.916 1.00 0.00 C ATOM 136 CG2 ILE A 10 -7.118 12.131 2.949 1.00 0.00 C ATOM 137 CD1 ILE A 10 -8.378 14.821 4.243 1.00 0.00 C ATOM 0 H ILE A 10 -5.392 14.177 5.897 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.093 11.540 5.433 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.108 13.896 3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.472 12.840 5.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.333 13.903 5.891 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.856 12.666 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.291 11.820 2.311 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.581 11.252 3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.179 15.202 4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.632 15.602 4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.790 14.522 3.279 1.00 0.00 H new ATOM 149 N SER A 11 -3.665 12.491 3.424 1.00 0.00 N ATOM 150 CA SER A 11 -2.569 11.992 2.611 1.00 0.00 C ATOM 151 C SER A 11 -1.742 10.983 3.409 1.00 0.00 C ATOM 152 O SER A 11 -1.578 9.839 2.989 1.00 0.00 O ATOM 153 CB SER A 11 -1.681 13.138 2.121 1.00 0.00 C ATOM 154 OG SER A 11 -2.183 13.729 0.926 1.00 0.00 O ATOM 0 H SER A 11 -3.774 13.505 3.418 1.00 0.00 H new ATOM 0 HA SER A 11 -2.990 11.495 1.737 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.608 13.898 2.899 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.672 12.765 1.945 1.00 0.00 H new ATOM 0 HG SER A 11 -1.589 14.457 0.647 1.00 0.00 H new ATOM 160 N LEU A 12 -1.242 11.444 4.546 1.00 0.00 N ATOM 161 CA LEU A 12 -0.435 10.596 5.407 1.00 0.00 C ATOM 162 C LEU A 12 -1.061 9.201 5.474 1.00 0.00 C ATOM 163 O LEU A 12 -0.421 8.212 5.122 1.00 0.00 O ATOM 164 CB LEU A 12 -0.244 11.250 6.777 1.00 0.00 C ATOM 165 CG LEU A 12 1.203 11.512 7.200 1.00 0.00 C ATOM 166 CD1 LEU A 12 1.846 12.584 6.318 1.00 0.00 C ATOM 167 CD2 LEU A 12 1.284 11.867 8.686 1.00 0.00 C ATOM 0 H LEU A 12 -1.380 12.394 4.891 1.00 0.00 H new ATOM 0 HA LEU A 12 0.566 10.477 4.993 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.781 12.199 6.782 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.712 10.615 7.529 1.00 0.00 H new ATOM 0 HG LEU A 12 1.773 10.594 7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.874 12.751 6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.840 12.253 5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.283 13.513 6.405 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.323 12.048 8.961 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.696 12.764 8.878 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.891 11.041 9.279 1.00 0.00 H new ATOM 179 N ILE A 13 -2.306 9.167 5.927 1.00 0.00 N ATOM 180 CA ILE A 13 -3.026 7.911 6.044 1.00 0.00 C ATOM 181 C ILE A 13 -2.849 7.105 4.755 1.00 0.00 C ATOM 182 O ILE A 13 -2.608 5.899 4.801 1.00 0.00 O ATOM 183 CB ILE A 13 -4.488 8.163 6.415 1.00 0.00 C ATOM 184 CG1 ILE A 13 -4.599 8.818 7.793 1.00 0.00 C ATOM 185 CG2 ILE A 13 -5.307 6.874 6.325 1.00 0.00 C ATOM 186 CD1 ILE A 13 -5.633 9.946 7.782 1.00 0.00 C ATOM 0 H ILE A 13 -2.834 9.990 6.217 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.615 7.311 6.856 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.908 8.862 5.692 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.880 8.069 8.534 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.628 9.213 8.091 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.343 7.081 6.594 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.267 6.488 5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.896 6.133 7.010 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.692 10.395 8.774 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.336 10.704 7.058 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.608 9.543 7.507 1.00 0.00 H new ATOM 198 N ARG A 14 -2.975 7.803 3.636 1.00 0.00 N ATOM 199 CA ARG A 14 -2.831 7.167 2.337 1.00 0.00 C ATOM 200 C ARG A 14 -1.470 6.477 2.232 1.00 0.00 C ATOM 201 O ARG A 14 -1.376 5.355 1.735 1.00 0.00 O ATOM 202 CB ARG A 14 -2.967 8.189 1.206 1.00 0.00 C ATOM 203 CG ARG A 14 -3.288 7.498 -0.121 1.00 0.00 C ATOM 204 CD ARG A 14 -4.800 7.403 -0.338 1.00 0.00 C ATOM 205 NE ARG A 14 -5.284 6.060 0.052 1.00 0.00 N ATOM 206 CZ ARG A 14 -6.577 5.715 0.108 1.00 0.00 C ATOM 207 NH1 ARG A 14 -7.524 6.611 -0.200 1.00 0.00 N ATOM 208 NH2 ARG A 14 -6.924 4.473 0.473 1.00 0.00 N ATOM 0 H ARG A 14 -3.175 8.803 3.602 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.625 6.427 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.754 8.903 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.041 8.756 1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.833 8.051 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.852 6.499 -0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.309 8.167 0.250 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.038 7.595 -1.384 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.590 5.353 0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.261 7.557 -0.477 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.508 6.348 -0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.203 3.790 0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.909 4.210 0.516 1.00 0.00 H new ATOM 222 N TYR A 15 -0.449 7.176 2.706 1.00 0.00 N ATOM 223 CA TYR A 15 0.902 6.644 2.671 1.00 0.00 C ATOM 224 C TYR A 15 1.169 5.744 3.879 1.00 0.00 C ATOM 225 O TYR A 15 2.304 5.330 4.111 1.00 0.00 O ATOM 226 CB TYR A 15 1.834 7.856 2.738 1.00 0.00 C ATOM 227 CG TYR A 15 1.883 8.675 1.447 1.00 0.00 C ATOM 228 CD1 TYR A 15 2.246 8.072 0.260 1.00 0.00 C ATOM 229 CD2 TYR A 15 1.564 10.018 1.469 1.00 0.00 C ATOM 230 CE1 TYR A 15 2.293 8.843 -0.956 1.00 0.00 C ATOM 231 CE2 TYR A 15 1.610 10.789 0.253 1.00 0.00 C ATOM 232 CZ TYR A 15 1.972 10.163 -0.899 1.00 0.00 C ATOM 233 OH TYR A 15 2.016 10.892 -2.047 1.00 0.00 O ATOM 0 H TYR A 15 -0.531 8.106 3.116 1.00 0.00 H new ATOM 0 HA TYR A 15 1.056 6.047 1.772 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.514 8.503 3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.841 7.514 2.978 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.495 7.021 0.243 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.280 10.491 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.577 8.383 -1.891 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.363 11.840 0.256 1.00 0.00 H new ATOM 0 HH TYR A 15 1.761 11.819 -1.856 1.00 0.00 H new ATOM 243 N TRP A 16 0.104 5.467 4.616 1.00 0.00 N ATOM 244 CA TRP A 16 0.208 4.623 5.795 1.00 0.00 C ATOM 245 C TRP A 16 -0.346 3.242 5.438 1.00 0.00 C ATOM 246 O TRP A 16 -0.935 3.062 4.373 1.00 0.00 O ATOM 247 CB TRP A 16 -0.501 5.261 6.991 1.00 0.00 C ATOM 248 CG TRP A 16 -0.845 4.274 8.109 1.00 0.00 C ATOM 249 CD1 TRP A 16 -1.971 3.565 8.266 1.00 0.00 C ATOM 250 CD2 TRP A 16 -0.005 3.915 9.226 1.00 0.00 C ATOM 251 NE1 TRP A 16 -1.919 2.778 9.399 1.00 0.00 N ATOM 252 CE2 TRP A 16 -0.685 2.998 10.001 1.00 0.00 C ATOM 253 CE3 TRP A 16 1.287 4.350 9.571 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -0.155 2.437 11.169 1.00 0.00 C ATOM 255 CZ3 TRP A 16 1.803 3.781 10.741 1.00 0.00 C ATOM 256 CH2 TRP A 16 1.131 2.856 11.532 1.00 0.00 C ATOM 0 H TRP A 16 -0.836 5.812 4.420 1.00 0.00 H new ATOM 0 HA TRP A 16 1.249 4.513 6.100 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.133 6.049 7.398 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.419 5.737 6.645 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.813 3.604 7.591 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.651 2.151 9.733 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.838 5.067 8.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.708 1.720 11.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.793 4.082 11.051 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.599 2.462 12.422 1.00 0.00 H new ATOM 267 N SER A 17 -0.136 2.302 6.348 1.00 0.00 N ATOM 268 CA SER A 17 -0.608 0.943 6.143 1.00 0.00 C ATOM 269 C SER A 17 0.046 0.346 4.895 1.00 0.00 C ATOM 270 O SER A 17 -0.595 -0.392 4.147 1.00 0.00 O ATOM 271 CB SER A 17 -2.132 0.902 6.016 1.00 0.00 C ATOM 272 OG SER A 17 -2.625 -0.433 5.941 1.00 0.00 O ATOM 0 H SER A 17 0.355 2.455 7.229 1.00 0.00 H new ATOM 0 HA SER A 17 -0.328 0.348 7.012 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.581 1.407 6.871 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.437 1.452 5.125 1.00 0.00 H new ATOM 0 HG SER A 17 -2.193 -0.900 5.195 1.00 0.00 H new ATOM 278 N ILE A 18 1.312 0.686 4.709 1.00 0.00 N ATOM 279 CA ILE A 18 2.059 0.193 3.564 1.00 0.00 C ATOM 280 C ILE A 18 3.530 0.030 3.952 1.00 0.00 C ATOM 281 O ILE A 18 4.141 -0.999 3.669 1.00 0.00 O ATOM 282 CB ILE A 18 1.840 1.098 2.350 1.00 0.00 C ATOM 283 CG1 ILE A 18 0.519 0.768 1.652 1.00 0.00 C ATOM 284 CG2 ILE A 18 3.029 1.026 1.391 1.00 0.00 C ATOM 285 CD1 ILE A 18 0.545 -0.647 1.070 1.00 0.00 C ATOM 0 H ILE A 18 1.840 1.297 5.332 1.00 0.00 H new ATOM 0 HA ILE A 18 1.696 -0.791 3.268 1.00 0.00 H new ATOM 0 HB ILE A 18 1.771 2.128 2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.304 0.858 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.334 1.489 0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.848 1.678 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.933 1.348 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.155 0.000 1.044 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.406 -0.856 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.353 -0.727 0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.706 -1.367 1.872 1.00 0.00 H new ATOM 297 N THR A 19 4.057 1.062 4.594 1.00 0.00 N ATOM 298 CA THR A 19 5.445 1.047 5.024 1.00 0.00 C ATOM 299 C THR A 19 5.770 -0.270 5.732 1.00 0.00 C ATOM 300 O THR A 19 6.761 -0.924 5.410 1.00 0.00 O ATOM 301 CB THR A 19 5.683 2.280 5.897 1.00 0.00 C ATOM 302 OG1 THR A 19 5.944 3.323 4.962 1.00 0.00 O ATOM 303 CG2 THR A 19 6.974 2.180 6.713 1.00 0.00 C ATOM 0 H THR A 19 3.548 1.914 4.827 1.00 0.00 H new ATOM 0 HA THR A 19 6.123 1.098 4.172 1.00 0.00 H new ATOM 0 HB THR A 19 4.837 2.416 6.571 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.108 4.161 5.444 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.095 3.081 7.315 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.924 1.310 7.368 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.824 2.078 6.038 1.00 0.00 H new ATOM 311 N GLN A 20 4.916 -0.620 6.682 1.00 0.00 N ATOM 312 CA GLN A 20 5.099 -1.848 7.438 1.00 0.00 C ATOM 313 C GLN A 20 5.456 -3.001 6.498 1.00 0.00 C ATOM 314 O GLN A 20 6.099 -3.966 6.910 1.00 0.00 O ATOM 315 CB GLN A 20 3.852 -2.176 8.261 1.00 0.00 C ATOM 316 CG GLN A 20 4.124 -2.013 9.758 1.00 0.00 C ATOM 317 CD GLN A 20 4.218 -3.374 10.450 1.00 0.00 C ATOM 318 OE1 GLN A 20 3.226 -3.980 10.822 1.00 0.00 O ATOM 319 NE2 GLN A 20 5.461 -3.820 10.603 1.00 0.00 N ATOM 0 H GLN A 20 4.095 -0.075 6.946 1.00 0.00 H new ATOM 0 HA GLN A 20 5.925 -1.704 8.134 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.033 -1.521 7.963 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.534 -3.198 8.055 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.053 -1.462 9.904 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.328 -1.424 10.214 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.247 -3.263 10.269 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.628 -4.719 11.055 1.00 0.00 H new ATOM 328 N ALA A 21 5.022 -2.864 5.254 1.00 0.00 N ATOM 329 CA ALA A 21 5.287 -3.883 4.253 1.00 0.00 C ATOM 330 C ALA A 21 6.594 -3.553 3.529 1.00 0.00 C ATOM 331 O ALA A 21 7.454 -4.417 3.367 1.00 0.00 O ATOM 332 CB ALA A 21 4.098 -3.980 3.295 1.00 0.00 C ATOM 0 H ALA A 21 4.489 -2.063 4.916 1.00 0.00 H new ATOM 0 HA ALA A 21 5.408 -4.859 4.722 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.297 -4.745 2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.201 -4.246 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.948 -3.019 2.803 1.00 0.00 H new ATOM 338 N ILE A 22 6.702 -2.300 3.112 1.00 0.00 N ATOM 339 CA ILE A 22 7.889 -1.844 2.409 1.00 0.00 C ATOM 340 C ILE A 22 9.134 -2.273 3.188 1.00 0.00 C ATOM 341 O ILE A 22 9.945 -3.052 2.689 1.00 0.00 O ATOM 342 CB ILE A 22 7.813 -0.338 2.150 1.00 0.00 C ATOM 343 CG1 ILE A 22 6.594 0.011 1.294 1.00 0.00 C ATOM 344 CG2 ILE A 22 9.115 0.178 1.533 1.00 0.00 C ATOM 345 CD1 ILE A 22 6.492 1.522 1.077 1.00 0.00 C ATOM 0 H ILE A 22 5.986 -1.586 3.248 1.00 0.00 H new ATOM 0 HA ILE A 22 7.952 -2.310 1.426 1.00 0.00 H new ATOM 0 HB ILE A 22 7.688 0.168 3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 22 6.665 -0.495 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.688 -0.352 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.035 1.251 1.359 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.943 -0.018 2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 22 9.296 -0.331 0.586 1.00 0.00 H new ATOM 0 HD11 ILE A 22 5.617 1.744 0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.397 2.022 2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.389 1.878 0.570 1.00 0.00 H new ATOM 357 N GLU A 23 9.246 -1.745 4.398 1.00 0.00 N ATOM 358 CA GLU A 23 10.378 -2.064 5.251 1.00 0.00 C ATOM 359 C GLU A 23 10.629 -3.573 5.260 1.00 0.00 C ATOM 360 O GLU A 23 11.721 -4.027 4.921 1.00 0.00 O ATOM 361 CB GLU A 23 10.161 -1.536 6.671 1.00 0.00 C ATOM 362 CG GLU A 23 10.762 -0.138 6.834 1.00 0.00 C ATOM 363 CD GLU A 23 12.102 -0.200 7.572 1.00 0.00 C ATOM 364 OE1 GLU A 23 12.872 -1.138 7.271 1.00 0.00 O ATOM 365 OE2 GLU A 23 12.324 0.691 8.419 1.00 0.00 O ATOM 0 H GLU A 23 8.572 -1.099 4.808 1.00 0.00 H new ATOM 0 HA GLU A 23 11.262 -1.571 4.846 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.094 -1.505 6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.616 -2.217 7.390 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.903 0.318 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.069 0.498 7.384 1.00 0.00 H new ATOM 372 N TYR A 24 9.599 -4.309 5.651 1.00 0.00 N ATOM 373 CA TYR A 24 9.693 -5.758 5.708 1.00 0.00 C ATOM 374 C TYR A 24 10.482 -6.303 4.516 1.00 0.00 C ATOM 375 O TYR A 24 11.394 -7.110 4.687 1.00 0.00 O ATOM 376 CB TYR A 24 8.256 -6.277 5.634 1.00 0.00 C ATOM 377 CG TYR A 24 8.029 -7.589 6.388 1.00 0.00 C ATOM 378 CD1 TYR A 24 8.233 -8.796 5.750 1.00 0.00 C ATOM 379 CD2 TYR A 24 7.621 -7.566 7.706 1.00 0.00 C ATOM 380 CE1 TYR A 24 8.019 -10.031 6.459 1.00 0.00 C ATOM 381 CE2 TYR A 24 7.407 -8.801 8.416 1.00 0.00 C ATOM 382 CZ TYR A 24 7.617 -9.972 7.757 1.00 0.00 C ATOM 383 OH TYR A 24 7.415 -11.138 8.427 1.00 0.00 O ATOM 0 H TYR A 24 8.695 -3.929 5.931 1.00 0.00 H new ATOM 0 HA TYR A 24 10.205 -6.074 6.617 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.585 -5.518 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.985 -6.419 4.588 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.553 -8.814 4.719 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.462 -6.622 8.205 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.174 -10.982 5.971 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.087 -8.797 9.448 1.00 0.00 H new ATOM 0 HH TYR A 24 7.131 -10.943 9.345 1.00 0.00 H new ATOM 393 N ASN A 25 10.101 -5.841 3.334 1.00 0.00 N ATOM 394 CA ASN A 25 10.761 -6.273 2.113 1.00 0.00 C ATOM 395 C ASN A 25 12.265 -6.014 2.233 1.00 0.00 C ATOM 396 O ASN A 25 13.073 -6.914 2.009 1.00 0.00 O ATOM 397 CB ASN A 25 10.243 -5.495 0.902 1.00 0.00 C ATOM 398 CG ASN A 25 9.547 -6.428 -0.091 1.00 0.00 C ATOM 399 OD1 ASN A 25 10.013 -6.661 -1.194 1.00 0.00 O ATOM 400 ND2 ASN A 25 8.409 -6.947 0.360 1.00 0.00 N ATOM 0 H ASN A 25 9.344 -5.172 3.196 1.00 0.00 H new ATOM 0 HA ASN A 25 10.554 -7.334 1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.547 -4.724 1.231 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.072 -4.987 0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.870 -7.582 -0.228 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.075 -6.710 1.294 1.00 0.00 H new