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+ -165:sc= -0.0146 (180deg=-0.301) 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 USER MOD Single : A 6 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.47) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -79:sc= 0.976 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 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.5) 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 0.403 26.946 5.328 1.00 0.00 N ATOM 2 CA THR A 1 1.174 25.910 5.994 1.00 0.00 C ATOM 3 C THR A 1 0.242 24.932 6.712 1.00 0.00 C ATOM 4 O THR A 1 0.503 23.730 6.742 1.00 0.00 O ATOM 5 CB THR A 1 2.175 26.593 6.929 1.00 0.00 C ATOM 6 OG1 THR A 1 3.157 27.133 6.050 1.00 0.00 O ATOM 7 CG2 THR A 1 2.952 25.592 7.786 1.00 0.00 C ATOM 0 H1 THR A 1 1.009 27.446 4.646 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.399 26.514 4.826 1.00 0.00 H new ATOM 0 H3 THR A 1 0.046 27.621 6.034 1.00 0.00 H new ATOM 0 HA THR A 1 1.734 25.310 5.277 1.00 0.00 H new ATOM 0 HB THR A 1 1.648 27.293 7.577 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.845 27.596 6.573 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.648 26.128 8.431 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.255 25.021 8.400 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.507 24.913 7.139 1.00 0.00 H new ATOM 15 N SER A 2 -0.825 25.483 7.272 1.00 0.00 N ATOM 16 CA SER A 2 -1.796 24.674 7.988 1.00 0.00 C ATOM 17 C SER A 2 -2.631 23.860 6.997 1.00 0.00 C ATOM 18 O SER A 2 -3.368 22.958 7.394 1.00 0.00 O ATOM 19 CB SER A 2 -2.705 25.545 8.858 1.00 0.00 C ATOM 20 OG SER A 2 -2.150 25.771 10.150 1.00 0.00 O ATOM 0 H SER A 2 -1.038 26.480 7.244 1.00 0.00 H new ATOM 0 HA SER A 2 -1.255 23.992 8.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.873 26.502 8.363 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.678 25.064 8.960 1.00 0.00 H new ATOM 0 HG SER A 2 -2.759 26.332 10.674 1.00 0.00 H new ATOM 26 N SER A 3 -2.488 24.208 5.726 1.00 0.00 N ATOM 27 CA SER A 3 -3.220 23.521 4.676 1.00 0.00 C ATOM 28 C SER A 3 -2.562 22.173 4.375 1.00 0.00 C ATOM 29 O SER A 3 -3.177 21.302 3.762 1.00 0.00 O ATOM 30 CB SER A 3 -3.290 24.373 3.406 1.00 0.00 C ATOM 31 OG SER A 3 -4.629 24.737 3.081 1.00 0.00 O ATOM 0 H SER A 3 -1.876 24.956 5.400 1.00 0.00 H new ATOM 0 HA SER A 3 -4.239 23.351 5.024 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.692 25.274 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.852 23.821 2.574 1.00 0.00 H new ATOM 0 HG SER A 3 -4.631 25.281 2.266 1.00 0.00 H new ATOM 37 N ILE A 4 -1.321 22.044 4.820 1.00 0.00 N ATOM 38 CA ILE A 4 -0.573 20.817 4.606 1.00 0.00 C ATOM 39 C ILE A 4 -1.174 19.702 5.465 1.00 0.00 C ATOM 40 O ILE A 4 -1.654 18.699 4.940 1.00 0.00 O ATOM 41 CB ILE A 4 0.919 21.048 4.855 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.508 21.998 3.810 1.00 0.00 C ATOM 43 CG2 ILE A 4 1.677 19.720 4.915 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.700 22.768 4.380 1.00 0.00 C ATOM 0 H ILE A 4 -0.815 22.769 5.328 1.00 0.00 H new ATOM 0 HA ILE A 4 -0.654 20.499 3.567 1.00 0.00 H new ATOM 0 HB ILE A 4 1.033 21.528 5.827 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.822 21.431 2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.742 22.699 3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.735 19.913 5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.278 19.110 5.725 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.559 19.190 3.970 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.100 23.436 3.617 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.377 23.353 5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.474 22.065 4.688 1.00 0.00 H new ATOM 56 N VAL A 5 -1.129 19.916 6.772 1.00 0.00 N ATOM 57 CA VAL A 5 -1.663 18.942 7.709 1.00 0.00 C ATOM 58 C VAL A 5 -2.975 18.379 7.159 1.00 0.00 C ATOM 59 O VAL A 5 -3.098 17.173 6.951 1.00 0.00 O ATOM 60 CB VAL A 5 -1.818 19.577 9.092 1.00 0.00 C ATOM 61 CG1 VAL A 5 -2.463 18.598 10.075 1.00 0.00 C ATOM 62 CG2 VAL A 5 -0.472 20.076 9.620 1.00 0.00 C ATOM 0 H VAL A 5 -0.731 20.750 7.204 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.974 18.106 7.826 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.479 20.438 8.993 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.562 19.074 11.051 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.449 18.312 9.709 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.838 17.710 10.166 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.610 20.523 10.604 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.222 19.239 9.696 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.067 20.822 8.936 1.00 0.00 H new ATOM 72 N HIS A 6 -3.922 19.278 6.939 1.00 0.00 N ATOM 73 CA HIS A 6 -5.221 18.886 6.418 1.00 0.00 C ATOM 74 C HIS A 6 -5.039 17.817 5.339 1.00 0.00 C ATOM 75 O HIS A 6 -5.512 16.691 5.490 1.00 0.00 O ATOM 76 CB HIS A 6 -5.997 20.107 5.918 1.00 0.00 C ATOM 77 CG HIS A 6 -7.495 19.982 6.061 1.00 0.00 C ATOM 78 ND1 HIS A 6 -8.097 19.410 7.167 1.00 0.00 N ATOM 79 CD2 HIS A 6 -8.504 20.363 5.227 1.00 0.00 C ATOM 80 CE1 HIS A 6 -9.411 19.449 6.996 1.00 0.00 C ATOM 81 NE2 HIS A 6 -9.661 20.040 5.792 1.00 0.00 N ATOM 0 H HIS A 6 -3.816 20.278 7.112 1.00 0.00 H new ATOM 0 HA HIS A 6 -5.821 18.449 7.217 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -5.662 20.987 6.466 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.755 20.274 4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.383 20.846 4.269 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -10.153 19.078 7.688 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -10.584 20.206 5.392 1.00 0.00 H new ATOM 90 N LEU A 7 -4.352 18.206 4.275 1.00 0.00 N ATOM 91 CA LEU A 7 -4.101 17.294 3.172 1.00 0.00 C ATOM 92 C LEU A 7 -3.618 15.952 3.724 1.00 0.00 C ATOM 93 O LEU A 7 -4.182 14.906 3.406 1.00 0.00 O ATOM 94 CB LEU A 7 -3.140 17.926 2.163 1.00 0.00 C ATOM 95 CG LEU A 7 -3.617 19.221 1.503 1.00 0.00 C ATOM 96 CD1 LEU A 7 -2.450 19.966 0.851 1.00 0.00 C ATOM 97 CD2 LEU A 7 -4.748 18.946 0.509 1.00 0.00 C ATOM 0 H LEU A 7 -3.961 19.140 4.153 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.022 17.099 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.195 18.125 2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.936 17.196 1.380 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.021 19.871 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.816 20.883 0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.707 20.213 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.994 19.333 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.069 19.883 0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.393 18.268 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.589 18.490 1.032 1.00 0.00 H new ATOM 109 N CYS A 8 -2.578 16.025 4.543 1.00 0.00 N ATOM 110 CA CYS A 8 -2.012 14.829 5.143 1.00 0.00 C ATOM 111 C CYS A 8 -3.163 13.946 5.630 1.00 0.00 C ATOM 112 O CYS A 8 -3.316 12.813 5.177 1.00 0.00 O ATOM 113 CB CYS A 8 -1.036 15.169 6.270 1.00 0.00 C ATOM 114 SG CYS A 8 0.494 14.180 6.093 1.00 0.00 S ATOM 0 H CYS A 8 -2.113 16.894 4.805 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.429 14.286 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.796 16.232 6.246 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.499 14.968 7.236 1.00 0.00 H new ATOM 0 HG CYS A 8 1.317 14.478 7.054 1.00 0.00 H new ATOM 120 N ALA A 9 -3.942 14.498 6.549 1.00 0.00 N ATOM 121 CA ALA A 9 -5.074 13.775 7.103 1.00 0.00 C ATOM 122 C ALA A 9 -5.780 13.006 5.984 1.00 0.00 C ATOM 123 O ALA A 9 -5.871 11.781 6.030 1.00 0.00 O ATOM 124 CB ALA A 9 -6.007 14.756 7.816 1.00 0.00 C ATOM 0 H ALA A 9 -3.811 15.438 6.924 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.740 13.047 7.843 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.856 14.214 8.232 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.466 15.254 8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.365 15.500 7.105 1.00 0.00 H new ATOM 130 N ILE A 10 -6.261 13.759 5.006 1.00 0.00 N ATOM 131 CA ILE A 10 -6.957 13.164 3.877 1.00 0.00 C ATOM 132 C ILE A 10 -6.098 12.042 3.289 1.00 0.00 C ATOM 133 O ILE A 10 -6.559 10.909 3.153 1.00 0.00 O ATOM 134 CB ILE A 10 -7.345 14.238 2.860 1.00 0.00 C ATOM 135 CG1 ILE A 10 -8.427 15.162 3.424 1.00 0.00 C ATOM 136 CG2 ILE A 10 -7.765 13.609 1.530 1.00 0.00 C ATOM 137 CD1 ILE A 10 -8.058 16.632 3.211 1.00 0.00 C ATOM 0 H ILE A 10 -6.183 14.775 4.972 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.894 12.713 4.202 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.467 14.853 2.662 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.380 14.949 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.558 14.967 4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.036 14.395 0.825 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.937 13.028 1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.622 12.955 1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.843 17.267 3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.116 16.848 3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.951 16.829 2.144 1.00 0.00 H new ATOM 149 N SER A 11 -4.866 12.396 2.956 1.00 0.00 N ATOM 150 CA SER A 11 -3.939 11.433 2.386 1.00 0.00 C ATOM 151 C SER A 11 -3.143 10.750 3.499 1.00 0.00 C ATOM 152 O SER A 11 -1.929 10.586 3.388 1.00 0.00 O ATOM 153 CB SER A 11 -2.991 12.104 1.390 1.00 0.00 C ATOM 154 OG SER A 11 -2.711 11.266 0.272 1.00 0.00 O ATOM 0 H SER A 11 -4.488 13.336 3.070 1.00 0.00 H new ATOM 0 HA SER A 11 -4.516 10.681 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.433 13.038 1.042 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.059 12.361 1.893 1.00 0.00 H new ATOM 0 HG SER A 11 -2.036 10.601 0.522 1.00 0.00 H new ATOM 160 N LEU A 12 -3.858 10.370 4.548 1.00 0.00 N ATOM 161 CA LEU A 12 -3.234 9.708 5.680 1.00 0.00 C ATOM 162 C LEU A 12 -3.520 8.207 5.611 1.00 0.00 C ATOM 163 O LEU A 12 -2.597 7.398 5.531 1.00 0.00 O ATOM 164 CB LEU A 12 -3.678 10.359 6.992 1.00 0.00 C ATOM 165 CG LEU A 12 -2.913 9.930 8.246 1.00 0.00 C ATOM 166 CD1 LEU A 12 -3.064 10.965 9.362 1.00 0.00 C ATOM 167 CD2 LEU A 12 -3.343 8.533 8.699 1.00 0.00 C ATOM 0 H LEU A 12 -4.865 10.508 4.637 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.151 9.828 5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.587 11.440 6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.735 10.141 7.143 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.853 9.877 7.998 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.511 10.635 10.241 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.671 11.924 9.024 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.118 11.074 9.617 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.784 8.252 9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.410 8.536 8.924 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.142 7.815 7.904 1.00 0.00 H new ATOM 179 N ILE A 13 -4.804 7.880 5.643 1.00 0.00 N ATOM 180 CA ILE A 13 -5.224 6.490 5.585 1.00 0.00 C ATOM 181 C ILE A 13 -4.699 5.858 4.294 1.00 0.00 C ATOM 182 O ILE A 13 -4.181 4.742 4.312 1.00 0.00 O ATOM 183 CB ILE A 13 -6.741 6.382 5.750 1.00 0.00 C ATOM 184 CG1 ILE A 13 -7.195 7.006 7.072 1.00 0.00 C ATOM 185 CG2 ILE A 13 -7.205 4.930 5.613 1.00 0.00 C ATOM 186 CD1 ILE A 13 -7.626 8.460 6.871 1.00 0.00 C ATOM 0 H ILE A 13 -5.567 8.554 5.708 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.796 5.927 6.414 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.213 6.949 4.947 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.024 6.431 7.484 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.383 6.960 7.798 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.287 4.881 5.734 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.933 4.553 4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.726 4.321 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.944 8.880 7.825 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.788 9.037 6.481 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.454 8.500 6.163 1.00 0.00 H new ATOM 198 N ARG A 14 -4.852 6.597 3.206 1.00 0.00 N ATOM 199 CA ARG A 14 -4.400 6.122 1.909 1.00 0.00 C ATOM 200 C ARG A 14 -2.907 5.789 1.957 1.00 0.00 C ATOM 201 O ARG A 14 -2.404 5.057 1.106 1.00 0.00 O ATOM 202 CB ARG A 14 -4.647 7.170 0.822 1.00 0.00 C ATOM 203 CG ARG A 14 -5.725 6.701 -0.157 1.00 0.00 C ATOM 204 CD ARG A 14 -5.533 7.341 -1.533 1.00 0.00 C ATOM 205 NE ARG A 14 -4.773 6.427 -2.415 1.00 0.00 N ATOM 206 CZ ARG A 14 -5.319 5.400 -3.081 1.00 0.00 C ATOM 207 NH1 ARG A 14 -6.631 5.150 -2.969 1.00 0.00 N ATOM 208 NH2 ARG A 14 -4.553 4.622 -3.858 1.00 0.00 N ATOM 0 H ARG A 14 -5.283 7.522 3.195 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.969 5.224 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.952 8.110 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.720 7.365 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.690 5.615 -0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.711 6.956 0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.503 7.566 -1.977 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.002 8.287 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.772 6.589 -2.523 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.214 5.741 -2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.046 4.368 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.554 4.811 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.969 3.840 -4.365 1.00 0.00 H new ATOM 222 N TYR A 15 -2.242 6.342 2.960 1.00 0.00 N ATOM 223 CA TYR A 15 -0.817 6.113 3.129 1.00 0.00 C ATOM 224 C TYR A 15 -0.546 5.212 4.336 1.00 0.00 C ATOM 225 O TYR A 15 0.571 5.173 4.848 1.00 0.00 O ATOM 226 CB TYR A 15 -0.196 7.488 3.385 1.00 0.00 C ATOM 227 CG TYR A 15 0.285 8.198 2.118 1.00 0.00 C ATOM 228 CD1 TYR A 15 -0.615 8.879 1.324 1.00 0.00 C ATOM 229 CD2 TYR A 15 1.620 8.159 1.770 1.00 0.00 C ATOM 230 CE1 TYR A 15 -0.162 9.548 0.132 1.00 0.00 C ATOM 231 CE2 TYR A 15 2.073 8.828 0.578 1.00 0.00 C ATOM 232 CZ TYR A 15 1.160 9.489 -0.182 1.00 0.00 C ATOM 233 OH TYR A 15 1.587 10.121 -1.308 1.00 0.00 O ATOM 0 H TYR A 15 -2.663 6.948 3.664 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.400 5.623 2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.930 8.119 3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.646 7.374 4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.660 8.910 1.597 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.325 7.627 2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.856 10.084 -0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.115 8.805 0.294 1.00 0.00 H new ATOM 0 HH TYR A 15 2.554 9.996 -1.407 1.00 0.00 H new ATOM 243 N TRP A 16 -1.589 4.509 4.755 1.00 0.00 N ATOM 244 CA TRP A 16 -1.477 3.611 5.892 1.00 0.00 C ATOM 245 C TRP A 16 -1.392 2.180 5.357 1.00 0.00 C ATOM 246 O TRP A 16 -1.600 1.945 4.168 1.00 0.00 O ATOM 247 CB TRP A 16 -2.638 3.816 6.868 1.00 0.00 C ATOM 248 CG TRP A 16 -2.851 2.650 7.835 1.00 0.00 C ATOM 249 CD1 TRP A 16 -3.653 1.587 7.681 1.00 0.00 C ATOM 250 CD2 TRP A 16 -2.217 2.470 9.119 1.00 0.00 C ATOM 251 NE1 TRP A 16 -3.582 0.739 8.768 1.00 0.00 N ATOM 252 CE2 TRP A 16 -2.681 1.293 9.670 1.00 0.00 C ATOM 253 CE3 TRP A 16 -1.281 3.276 9.792 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -2.267 0.816 10.919 1.00 0.00 C ATOM 255 CZ3 TRP A 16 -0.878 2.785 11.039 1.00 0.00 C ATOM 256 CH2 TRP A 16 -1.335 1.602 11.608 1.00 0.00 C ATOM 0 H TRP A 16 -2.515 4.543 4.328 1.00 0.00 H new ATOM 0 HA TRP A 16 -0.574 3.823 6.464 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.459 4.724 7.444 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.554 3.975 6.299 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.276 1.416 6.816 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.096 -0.134 8.887 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.904 4.200 9.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.646 -0.108 11.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.161 3.367 11.599 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.973 1.291 12.577 1.00 0.00 H new ATOM 267 N SER A 17 -1.085 1.262 6.261 1.00 0.00 N ATOM 268 CA SER A 17 -0.970 -0.140 5.896 1.00 0.00 C ATOM 269 C SER A 17 0.132 -0.318 4.850 1.00 0.00 C ATOM 270 O SER A 17 -0.003 -1.125 3.931 1.00 0.00 O ATOM 271 CB SER A 17 -2.298 -0.682 5.365 1.00 0.00 C ATOM 272 OG SER A 17 -2.439 -2.079 5.606 1.00 0.00 O ATOM 0 H SER A 17 -0.912 1.462 7.246 1.00 0.00 H new ATOM 0 HA SER A 17 -0.710 -0.706 6.790 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.122 -0.148 5.837 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.366 -0.490 4.294 1.00 0.00 H new ATOM 0 HG SER A 17 -3.300 -2.386 5.254 1.00 0.00 H new ATOM 278 N ILE A 18 1.199 0.448 5.024 1.00 0.00 N ATOM 279 CA ILE A 18 2.324 0.385 4.106 1.00 0.00 C ATOM 280 C ILE A 18 3.626 0.577 4.888 1.00 0.00 C ATOM 281 O ILE A 18 4.579 -0.179 4.709 1.00 0.00 O ATOM 282 CB ILE A 18 2.140 1.384 2.963 1.00 0.00 C ATOM 283 CG1 ILE A 18 1.219 0.816 1.881 1.00 0.00 C ATOM 284 CG2 ILE A 18 3.491 1.821 2.393 1.00 0.00 C ATOM 285 CD1 ILE A 18 0.773 1.911 0.910 1.00 0.00 C ATOM 0 H ILE A 18 1.308 1.116 5.787 1.00 0.00 H new ATOM 0 HA ILE A 18 2.376 -0.596 3.634 1.00 0.00 H new ATOM 0 HB ILE A 18 1.656 2.275 3.363 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.738 0.029 1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.345 0.359 2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.331 2.531 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.081 2.294 3.178 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.024 0.950 2.013 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.120 1.480 0.151 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.234 2.685 1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.648 2.349 0.429 1.00 0.00 H new ATOM 297 N THR A 19 3.623 1.594 5.737 1.00 0.00 N ATOM 298 CA THR A 19 4.792 1.895 6.547 1.00 0.00 C ATOM 299 C THR A 19 5.442 0.604 7.047 1.00 0.00 C ATOM 300 O THR A 19 6.651 0.421 6.916 1.00 0.00 O ATOM 301 CB THR A 19 4.357 2.834 7.674 1.00 0.00 C ATOM 302 OG1 THR A 19 5.573 3.166 8.338 1.00 0.00 O ATOM 303 CG2 THR A 19 3.531 2.119 8.745 1.00 0.00 C ATOM 0 H THR A 19 2.831 2.220 5.882 1.00 0.00 H new ATOM 0 HA THR A 19 5.559 2.401 5.961 1.00 0.00 H new ATOM 0 HB THR A 19 3.777 3.657 7.257 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.384 3.774 9.083 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.248 2.830 9.521 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.633 1.700 8.292 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.123 1.317 9.186 1.00 0.00 H new ATOM 311 N GLN A 20 4.609 -0.259 7.612 1.00 0.00 N ATOM 312 CA GLN A 20 5.087 -1.528 8.133 1.00 0.00 C ATOM 313 C GLN A 20 6.066 -2.172 7.148 1.00 0.00 C ATOM 314 O GLN A 20 7.185 -2.524 7.520 1.00 0.00 O ATOM 315 CB GLN A 20 3.921 -2.469 8.440 1.00 0.00 C ATOM 316 CG GLN A 20 3.425 -2.278 9.875 1.00 0.00 C ATOM 317 CD GLN A 20 2.498 -1.066 9.978 1.00 0.00 C ATOM 318 OE1 GLN A 20 2.802 -0.070 10.614 1.00 0.00 O ATOM 319 NE2 GLN A 20 1.351 -1.204 9.318 1.00 0.00 N ATOM 0 H GLN A 20 3.607 -0.104 7.720 1.00 0.00 H new ATOM 0 HA GLN A 20 5.614 -1.339 9.068 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.105 -2.283 7.742 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.235 -3.503 8.295 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.897 -3.173 10.203 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.276 -2.147 10.543 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.158 -2.064 8.805 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.665 -0.450 9.325 1.00 0.00 H new ATOM 328 N ALA A 21 5.610 -2.306 5.912 1.00 0.00 N ATOM 329 CA ALA A 21 6.431 -2.900 4.871 1.00 0.00 C ATOM 330 C ALA A 21 6.987 -1.794 3.972 1.00 0.00 C ATOM 331 O ALA A 21 6.583 -1.665 2.818 1.00 0.00 O ATOM 332 CB ALA A 21 5.604 -3.925 4.092 1.00 0.00 C ATOM 0 H ALA A 21 4.682 -2.013 5.608 1.00 0.00 H new ATOM 0 HA ALA A 21 7.280 -3.428 5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.219 -4.371 3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.258 -4.705 4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.745 -3.431 3.639 1.00 0.00 H new ATOM 338 N ILE A 22 7.907 -1.025 4.536 1.00 0.00 N ATOM 339 CA ILE A 22 8.523 0.066 3.799 1.00 0.00 C ATOM 340 C ILE A 22 10.028 -0.186 3.687 1.00 0.00 C ATOM 341 O ILE A 22 10.624 0.050 2.637 1.00 0.00 O ATOM 342 CB ILE A 22 8.171 1.411 4.439 1.00 0.00 C ATOM 343 CG1 ILE A 22 8.001 2.497 3.375 1.00 0.00 C ATOM 344 CG2 ILE A 22 9.205 1.802 5.497 1.00 0.00 C ATOM 345 CD1 ILE A 22 7.354 3.749 3.968 1.00 0.00 C ATOM 0 H ILE A 22 8.241 -1.135 5.494 1.00 0.00 H new ATOM 0 HA ILE A 22 8.130 0.109 2.783 1.00 0.00 H new ATOM 0 HB ILE A 22 7.213 1.307 4.948 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.973 2.751 2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.387 2.118 2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.931 2.761 5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.233 1.041 6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.188 1.883 5.033 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.245 4.505 3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.372 3.496 4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.983 4.139 4.768 1.00 0.00 H new ATOM 357 N GLU A 23 10.599 -0.663 4.783 1.00 0.00 N ATOM 358 CA GLU A 23 12.023 -0.950 4.821 1.00 0.00 C ATOM 359 C GLU A 23 12.275 -2.429 4.521 1.00 0.00 C ATOM 360 O GLU A 23 13.319 -2.787 3.978 1.00 0.00 O ATOM 361 CB GLU A 23 12.627 -0.554 6.170 1.00 0.00 C ATOM 362 CG GLU A 23 11.829 -1.160 7.326 1.00 0.00 C ATOM 363 CD GLU A 23 12.762 -1.722 8.401 1.00 0.00 C ATOM 364 OE1 GLU A 23 13.841 -1.119 8.588 1.00 0.00 O ATOM 365 OE2 GLU A 23 12.376 -2.743 9.010 1.00 0.00 O ATOM 0 H GLU A 23 10.101 -0.858 5.652 1.00 0.00 H new ATOM 0 HA GLU A 23 12.514 -0.354 4.051 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.662 -0.891 6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.640 0.532 6.262 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.181 -0.400 7.763 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.182 -1.953 6.950 1.00 0.00 H new ATOM 372 N TYR A 24 11.300 -3.248 4.886 1.00 0.00 N ATOM 373 CA TYR A 24 11.402 -4.680 4.663 1.00 0.00 C ATOM 374 C TYR A 24 11.483 -4.998 3.168 1.00 0.00 C ATOM 375 O TYR A 24 12.384 -5.710 2.729 1.00 0.00 O ATOM 376 CB TYR A 24 10.120 -5.289 5.233 1.00 0.00 C ATOM 377 CG TYR A 24 10.233 -5.723 6.695 1.00 0.00 C ATOM 378 CD1 TYR A 24 10.015 -4.809 7.706 1.00 0.00 C ATOM 379 CD2 TYR A 24 10.555 -7.029 7.004 1.00 0.00 C ATOM 380 CE1 TYR A 24 10.122 -5.217 9.082 1.00 0.00 C ATOM 381 CE2 TYR A 24 10.662 -7.438 8.381 1.00 0.00 C ATOM 382 CZ TYR A 24 10.440 -6.512 9.352 1.00 0.00 C ATOM 383 OH TYR A 24 10.541 -6.898 10.652 1.00 0.00 O ATOM 0 H TYR A 24 10.435 -2.947 5.335 1.00 0.00 H new ATOM 0 HA TYR A 24 12.300 -5.078 5.136 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.313 -4.562 5.142 1.00 0.00 H new ATOM 0 HB3 TYR A 24 9.841 -6.152 4.629 1.00 0.00 H new ATOM 0 HD1 TYR A 24 9.764 -3.787 7.464 1.00 0.00 H new ATOM 0 HD2 TYR A 24 10.727 -7.744 6.213 1.00 0.00 H new ATOM 0 HE1 TYR A 24 9.954 -4.511 9.882 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.913 -8.457 8.637 1.00 0.00 H new ATOM 0 HH TYR A 24 10.773 -7.849 10.694 1.00 0.00 H new ATOM 393 N ASN A 25 10.528 -4.453 2.428 1.00 0.00 N ATOM 394 CA ASN A 25 10.480 -4.669 0.992 1.00 0.00 C ATOM 395 C ASN A 25 11.810 -4.239 0.370 1.00 0.00 C ATOM 396 O ASN A 25 12.297 -4.875 -0.563 1.00 0.00 O ATOM 397 CB ASN A 25 9.367 -3.841 0.347 1.00 0.00 C ATOM 398 CG ASN A 25 8.778 -4.563 -0.866 1.00 0.00 C ATOM 399 OD1 ASN A 25 9.166 -4.341 -2.002 1.00 0.00 O ATOM 400 ND2 ASN A 25 7.822 -5.436 -0.565 1.00 0.00 N ATOM 0 H ASN A 25 9.782 -3.863 2.796 1.00 0.00 H new ATOM 0 HA ASN A 25 10.289 -5.728 0.817 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.581 -3.650 1.078 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.761 -2.872 0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.366 -5.968 -1.306 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.545 -5.574 0.407 1.00 0.00 H new