USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 169:sc= -0.0271 (180deg=-0.272) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -55:sc= 0.11 USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.0925 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.08 (180deg=0.941) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.650 -14.793 11.198 1.00 0.00 N ATOM 2 CA MET A 1 -19.242 -14.675 10.704 1.00 0.00 C ATOM 3 C MET A 1 -19.206 -13.885 9.387 1.00 0.00 C ATOM 4 O MET A 1 -19.946 -14.175 8.466 1.00 0.00 O ATOM 5 CB MET A 1 -18.756 -16.114 10.486 1.00 0.00 C ATOM 6 CG MET A 1 -17.225 -16.164 10.536 1.00 0.00 C ATOM 7 SD MET A 1 -16.601 -17.061 9.092 1.00 0.00 S ATOM 8 CE MET A 1 -16.410 -15.638 7.991 1.00 0.00 C ATOM 0 H1 MET A 1 -20.661 -15.329 12.089 1.00 0.00 H new ATOM 0 H2 MET A 1 -21.042 -13.843 11.360 1.00 0.00 H new ATOM 0 H3 MET A 1 -21.226 -15.289 10.488 1.00 0.00 H new ATOM 0 HA MET A 1 -18.607 -14.143 11.412 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.174 -16.768 11.251 1.00 0.00 H new ATOM 0 HB3 MET A 1 -19.109 -16.484 9.523 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.818 -15.153 10.553 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.897 -16.655 11.452 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.851 -15.937 7.104 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.393 -15.273 7.695 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.870 -14.846 8.510 1.00 0.00 H new ATOM 20 N ASP A 2 -18.350 -12.892 9.302 1.00 0.00 N ATOM 21 CA ASP A 2 -18.248 -12.071 8.053 1.00 0.00 C ATOM 22 C ASP A 2 -16.826 -11.517 7.878 1.00 0.00 C ATOM 23 O ASP A 2 -15.990 -11.641 8.758 1.00 0.00 O ATOM 24 CB ASP A 2 -19.255 -10.928 8.235 1.00 0.00 C ATOM 25 CG ASP A 2 -19.830 -10.539 6.872 1.00 0.00 C ATOM 26 OD1 ASP A 2 -20.814 -11.141 6.473 1.00 0.00 O ATOM 27 OD2 ASP A 2 -19.271 -9.652 6.249 1.00 0.00 O ATOM 0 H ASP A 2 -17.714 -12.614 10.050 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.462 -12.663 7.163 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -20.057 -11.237 8.906 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.768 -10.069 8.696 1.00 0.00 H new ATOM 32 N ARG A 3 -16.549 -10.906 6.751 1.00 0.00 N ATOM 33 CA ARG A 3 -15.185 -10.338 6.510 1.00 0.00 C ATOM 34 C ARG A 3 -15.206 -8.801 6.597 1.00 0.00 C ATOM 35 O ARG A 3 -14.474 -8.130 5.890 1.00 0.00 O ATOM 36 CB ARG A 3 -14.789 -10.818 5.106 1.00 0.00 C ATOM 37 CG ARG A 3 -13.304 -11.189 5.093 1.00 0.00 C ATOM 38 CD ARG A 3 -12.902 -11.667 3.694 1.00 0.00 C ATOM 39 NE ARG A 3 -11.870 -12.723 3.916 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.700 -13.668 3.028 1.00 0.00 C ATOM 41 NH1 ARG A 3 -10.853 -13.486 2.046 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.374 -14.785 3.126 1.00 0.00 N ATOM 0 H ARG A 3 -17.211 -10.776 5.986 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.467 -10.668 7.260 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.393 -11.680 4.821 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.986 -10.035 4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.702 -10.327 5.380 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.109 -11.972 5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.761 -12.065 3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.502 -10.846 3.098 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.298 -12.707 4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.331 -12.612 1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.715 -14.218 1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.031 -14.918 3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.242 -15.523 2.434 1.00 0.00 H new ATOM 56 N GLU A 4 -16.029 -8.243 7.465 1.00 0.00 N ATOM 57 CA GLU A 4 -16.101 -6.748 7.620 1.00 0.00 C ATOM 58 C GLU A 4 -14.712 -6.188 7.972 1.00 0.00 C ATOM 59 O GLU A 4 -14.299 -5.160 7.466 1.00 0.00 O ATOM 60 CB GLU A 4 -17.092 -6.494 8.767 1.00 0.00 C ATOM 61 CG GLU A 4 -18.218 -5.565 8.295 1.00 0.00 C ATOM 62 CD GLU A 4 -19.353 -6.387 7.670 1.00 0.00 C ATOM 63 OE1 GLU A 4 -20.246 -6.790 8.400 1.00 0.00 O ATOM 64 OE2 GLU A 4 -19.310 -6.592 6.468 1.00 0.00 O ATOM 0 H GLU A 4 -16.657 -8.765 8.076 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.423 -6.259 6.701 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -17.511 -7.439 9.112 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -16.572 -6.047 9.615 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -18.599 -4.986 9.136 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -17.831 -4.853 7.567 1.00 0.00 H new ATOM 71 N MET A 5 -13.993 -6.876 8.833 1.00 0.00 N ATOM 72 CA MET A 5 -12.624 -6.433 9.240 1.00 0.00 C ATOM 73 C MET A 5 -11.755 -7.662 9.566 1.00 0.00 C ATOM 74 O MET A 5 -10.952 -7.640 10.482 1.00 0.00 O ATOM 75 CB MET A 5 -12.841 -5.555 10.479 1.00 0.00 C ATOM 76 CG MET A 5 -11.859 -4.379 10.461 1.00 0.00 C ATOM 77 SD MET A 5 -12.769 -2.832 10.225 1.00 0.00 S ATOM 78 CE MET A 5 -12.231 -2.496 8.530 1.00 0.00 C ATOM 0 H MET A 5 -14.306 -7.740 9.276 1.00 0.00 H new ATOM 0 HA MET A 5 -12.106 -5.884 8.454 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.866 -5.184 10.498 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.699 -6.146 11.384 1.00 0.00 H new ATOM 0 HG2 MET A 5 -11.300 -4.345 11.396 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.132 -4.511 9.659 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.684 -1.568 8.182 1.00 0.00 H new ATOM 0 HE2 MET A 5 -11.145 -2.401 8.505 1.00 0.00 H new ATOM 0 HE3 MET A 5 -12.539 -3.316 7.881 1.00 0.00 H new ATOM 88 N ALA A 6 -11.915 -8.729 8.816 1.00 0.00 N ATOM 89 CA ALA A 6 -11.109 -9.969 9.059 1.00 0.00 C ATOM 90 C ALA A 6 -9.769 -9.865 8.317 1.00 0.00 C ATOM 91 O ALA A 6 -8.717 -10.017 8.910 1.00 0.00 O ATOM 92 CB ALA A 6 -11.954 -11.127 8.515 1.00 0.00 C ATOM 0 H ALA A 6 -12.575 -8.793 8.041 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.881 -10.117 10.115 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.421 -12.066 8.662 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.906 -11.163 9.045 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.137 -10.976 7.451 1.00 0.00 H new ATOM 98 N ALA A 7 -9.807 -9.601 7.029 1.00 0.00 N ATOM 99 CA ALA A 7 -8.549 -9.475 6.229 1.00 0.00 C ATOM 100 C ALA A 7 -8.812 -8.649 4.962 1.00 0.00 C ATOM 101 O ALA A 7 -9.589 -9.044 4.113 1.00 0.00 O ATOM 102 CB ALA A 7 -8.144 -10.905 5.864 1.00 0.00 C ATOM 0 H ALA A 7 -10.666 -9.467 6.496 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.761 -8.969 6.787 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.227 -10.884 5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.978 -11.480 6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.939 -11.371 5.281 1.00 0.00 H new ATOM 108 N SER A 8 -8.171 -7.510 4.835 1.00 0.00 N ATOM 109 CA SER A 8 -8.371 -6.647 3.626 1.00 0.00 C ATOM 110 C SER A 8 -7.012 -6.277 3.005 1.00 0.00 C ATOM 111 O SER A 8 -6.821 -5.164 2.546 1.00 0.00 O ATOM 112 CB SER A 8 -9.102 -5.403 4.144 1.00 0.00 C ATOM 113 OG SER A 8 -9.642 -4.682 3.042 1.00 0.00 O ATOM 0 H SER A 8 -7.514 -7.139 5.521 1.00 0.00 H new ATOM 0 HA SER A 8 -8.940 -7.149 2.844 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.899 -5.694 4.829 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.414 -4.770 4.705 1.00 0.00 H new ATOM 0 HG SER A 8 -8.927 -4.477 2.404 1.00 0.00 H new ATOM 119 N ALA A 9 -6.074 -7.207 2.989 1.00 0.00 N ATOM 120 CA ALA A 9 -4.711 -6.952 2.410 1.00 0.00 C ATOM 121 C ALA A 9 -4.121 -5.654 2.984 1.00 0.00 C ATOM 122 O ALA A 9 -3.895 -4.695 2.268 1.00 0.00 O ATOM 123 CB ALA A 9 -4.916 -6.862 0.891 1.00 0.00 C ATOM 0 H ALA A 9 -6.202 -8.148 3.361 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.003 -7.743 2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.958 -6.676 0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.334 -7.800 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.602 -6.046 0.664 1.00 0.00 H new ATOM 129 N GLY A 10 -3.885 -5.622 4.280 1.00 0.00 N ATOM 130 CA GLY A 10 -3.317 -4.399 4.939 1.00 0.00 C ATOM 131 C GLY A 10 -4.203 -3.179 4.664 1.00 0.00 C ATOM 132 O GLY A 10 -3.710 -2.070 4.582 1.00 0.00 O ATOM 0 H GLY A 10 -4.065 -6.401 4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.237 -4.562 6.014 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.309 -4.214 4.568 1.00 0.00 H new ATOM 136 N GLY A 11 -5.494 -3.376 4.514 1.00 0.00 N ATOM 137 CA GLY A 11 -6.412 -2.233 4.232 1.00 0.00 C ATOM 138 C GLY A 11 -6.002 -1.531 2.927 1.00 0.00 C ATOM 139 O GLY A 11 -6.238 -0.348 2.777 1.00 0.00 O ATOM 0 H GLY A 11 -5.950 -4.287 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.438 -2.592 4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.385 -1.523 5.059 1.00 0.00 H new ATOM 143 N ALA A 12 -5.386 -2.245 1.994 1.00 0.00 N ATOM 144 CA ALA A 12 -4.933 -1.640 0.693 1.00 0.00 C ATOM 145 C ALA A 12 -4.043 -0.405 0.944 1.00 0.00 C ATOM 146 O ALA A 12 -3.961 0.494 0.127 1.00 0.00 O ATOM 147 CB ALA A 12 -6.213 -1.267 -0.062 1.00 0.00 C ATOM 0 H ALA A 12 -5.178 -3.239 2.088 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.326 -2.336 0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.952 -0.820 -1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.811 -2.163 -0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.788 -0.552 0.527 1.00 0.00 H new ATOM 153 N VAL A 13 -3.379 -0.376 2.077 1.00 0.00 N ATOM 154 CA VAL A 13 -2.478 0.756 2.452 1.00 0.00 C ATOM 155 C VAL A 13 -1.235 0.155 3.118 1.00 0.00 C ATOM 156 O VAL A 13 -0.120 0.357 2.671 1.00 0.00 O ATOM 157 CB VAL A 13 -3.287 1.602 3.451 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.387 2.656 4.107 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.431 2.316 2.725 1.00 0.00 C ATOM 0 H VAL A 13 -3.429 -1.116 2.777 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.156 1.365 1.607 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.689 0.938 4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.973 3.247 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.574 2.161 4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.974 3.311 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.999 2.913 3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.022 2.967 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.088 1.577 2.266 1.00 0.00 H new ATOM 169 N PHE A 14 -1.446 -0.597 4.181 1.00 0.00 N ATOM 170 CA PHE A 14 -0.318 -1.252 4.912 1.00 0.00 C ATOM 171 C PHE A 14 0.500 -2.128 3.949 1.00 0.00 C ATOM 172 O PHE A 14 1.699 -2.257 4.115 1.00 0.00 O ATOM 173 CB PHE A 14 -0.978 -2.100 6.005 1.00 0.00 C ATOM 174 CG PHE A 14 0.051 -2.447 7.058 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.495 -1.465 7.954 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.564 -3.746 7.136 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.450 -1.784 8.925 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.518 -4.065 8.108 1.00 0.00 C ATOM 179 CZ PHE A 14 1.962 -3.085 9.003 1.00 0.00 C ATOM 0 H PHE A 14 -2.369 -0.783 4.574 1.00 0.00 H new ATOM 0 HA PHE A 14 0.374 -0.526 5.338 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.806 -1.553 6.456 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.395 -3.010 5.573 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.100 -0.462 7.895 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.223 -4.503 6.445 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.793 -1.027 9.615 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.912 -5.069 8.168 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.699 -3.332 9.753 1.00 0.00 H new ATOM 189 N VAL A 15 -0.130 -2.713 2.946 1.00 0.00 N ATOM 190 CA VAL A 15 0.617 -3.568 1.963 1.00 0.00 C ATOM 191 C VAL A 15 1.759 -2.743 1.341 1.00 0.00 C ATOM 192 O VAL A 15 2.875 -3.217 1.219 1.00 0.00 O ATOM 193 CB VAL A 15 -0.433 -4.001 0.916 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.240 -4.404 -0.404 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.204 -5.204 1.461 1.00 0.00 C ATOM 0 H VAL A 15 -1.131 -2.632 2.769 1.00 0.00 H new ATOM 0 HA VAL A 15 1.080 -4.444 2.417 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.103 -3.162 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.521 -4.705 -1.124 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.800 -3.557 -0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.920 -5.237 -0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.949 -5.520 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.512 -6.024 1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.702 -4.927 2.390 1.00 0.00 H new ATOM 205 N GLY A 16 1.484 -1.511 0.964 1.00 0.00 N ATOM 206 CA GLY A 16 2.537 -0.634 0.365 1.00 0.00 C ATOM 207 C GLY A 16 3.558 -0.255 1.447 1.00 0.00 C ATOM 208 O GLY A 16 4.738 -0.155 1.168 1.00 0.00 O ATOM 0 H GLY A 16 0.565 -1.076 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.034 -1.152 -0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.083 0.264 -0.054 1.00 0.00 H new ATOM 212 N LEU A 17 3.112 -0.053 2.671 1.00 0.00 N ATOM 213 CA LEU A 17 4.049 0.314 3.787 1.00 0.00 C ATOM 214 C LEU A 17 5.042 -0.833 4.039 1.00 0.00 C ATOM 215 O LEU A 17 6.225 -0.599 4.191 1.00 0.00 O ATOM 216 CB LEU A 17 3.174 0.548 5.027 1.00 0.00 C ATOM 217 CG LEU A 17 2.771 2.025 5.116 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.448 2.247 4.382 1.00 0.00 C ATOM 219 CD2 LEU A 17 2.605 2.420 6.586 1.00 0.00 C ATOM 0 H LEU A 17 2.132 -0.128 2.945 1.00 0.00 H new ATOM 0 HA LEU A 17 4.630 1.203 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.283 -0.078 4.976 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.718 0.256 5.926 1.00 0.00 H new ATOM 0 HG LEU A 17 3.547 2.636 4.655 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.167 3.298 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.562 1.968 3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.671 1.634 4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.319 3.470 6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.831 1.804 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.547 2.268 7.112 1.00 0.00 H new ATOM 231 N VAL A 18 4.565 -2.062 4.074 1.00 0.00 N ATOM 232 CA VAL A 18 5.473 -3.237 4.305 1.00 0.00 C ATOM 233 C VAL A 18 6.523 -3.299 3.180 1.00 0.00 C ATOM 234 O VAL A 18 7.692 -3.537 3.427 1.00 0.00 O ATOM 235 CB VAL A 18 4.561 -4.478 4.291 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.401 -5.760 4.301 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.662 -4.469 5.533 1.00 0.00 C ATOM 0 H VAL A 18 3.581 -2.300 3.952 1.00 0.00 H new ATOM 0 HA VAL A 18 6.016 -3.169 5.248 1.00 0.00 H new ATOM 0 HB VAL A 18 3.954 -4.451 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.741 -6.627 4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.042 -5.782 3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.018 -5.784 5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.017 -5.348 5.522 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.281 -4.484 6.430 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.048 -3.568 5.531 1.00 0.00 H new ATOM 247 N LEU A 19 6.103 -3.073 1.953 1.00 0.00 N ATOM 248 CA LEU A 19 7.046 -3.097 0.789 1.00 0.00 C ATOM 249 C LEU A 19 8.075 -1.958 0.925 1.00 0.00 C ATOM 250 O LEU A 19 9.224 -2.112 0.552 1.00 0.00 O ATOM 251 CB LEU A 19 6.160 -2.891 -0.446 1.00 0.00 C ATOM 252 CG LEU A 19 6.985 -3.034 -1.728 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.209 -4.516 -2.040 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.228 -2.381 -2.889 1.00 0.00 C ATOM 0 H LEU A 19 5.134 -2.871 1.709 1.00 0.00 H new ATOM 0 HA LEU A 19 7.610 -4.028 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.349 -3.620 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.701 -1.903 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 19 7.950 -2.546 -1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.797 -4.611 -2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.744 -4.985 -1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.246 -5.009 -2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.811 -2.480 -3.805 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.264 -2.873 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.070 -1.325 -2.672 1.00 0.00 H new ATOM 266 N LEU A 20 7.658 -0.829 1.461 1.00 0.00 N ATOM 267 CA LEU A 20 8.580 0.338 1.642 1.00 0.00 C ATOM 268 C LEU A 20 9.653 0.014 2.696 1.00 0.00 C ATOM 269 O LEU A 20 10.823 0.276 2.488 1.00 0.00 O ATOM 270 CB LEU A 20 7.685 1.490 2.114 1.00 0.00 C ATOM 271 CG LEU A 20 8.402 2.828 1.910 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.053 3.395 0.533 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.953 3.813 2.993 1.00 0.00 C ATOM 0 H LEU A 20 6.704 -0.668 1.784 1.00 0.00 H new ATOM 0 HA LEU A 20 9.109 0.589 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.746 1.483 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.435 1.359 3.167 1.00 0.00 H new ATOM 0 HG LEU A 20 9.479 2.675 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.565 4.347 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.369 2.694 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.976 3.548 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.461 4.767 2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.875 3.963 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.202 3.412 3.975 1.00 0.00 H new ATOM 285 N THR A 21 9.259 -0.554 3.815 1.00 0.00 N ATOM 286 CA THR A 21 10.248 -0.905 4.891 1.00 0.00 C ATOM 287 C THR A 21 11.192 -2.032 4.426 1.00 0.00 C ATOM 288 O THR A 21 12.286 -2.166 4.942 1.00 0.00 O ATOM 289 CB THR A 21 9.403 -1.357 6.096 1.00 0.00 C ATOM 290 OG1 THR A 21 8.474 -0.335 6.445 1.00 0.00 O ATOM 291 CG2 THR A 21 10.305 -1.654 7.299 1.00 0.00 C ATOM 0 H THR A 21 8.291 -0.791 4.031 1.00 0.00 H new ATOM 0 HA THR A 21 10.885 -0.057 5.143 1.00 0.00 H new ATOM 0 HB THR A 21 8.864 -2.264 5.822 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.682 -0.403 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.693 -1.972 8.143 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.007 -2.447 7.040 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.857 -0.754 7.570 1.00 0.00 H new ATOM 299 N LEU A 22 10.781 -2.837 3.465 1.00 0.00 N ATOM 300 CA LEU A 22 11.651 -3.953 2.969 1.00 0.00 C ATOM 301 C LEU A 22 12.944 -3.401 2.349 1.00 0.00 C ATOM 302 O LEU A 22 14.029 -3.796 2.734 1.00 0.00 O ATOM 303 CB LEU A 22 10.821 -4.698 1.913 1.00 0.00 C ATOM 304 CG LEU A 22 10.915 -6.208 2.151 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.920 -6.625 3.239 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.585 -6.948 0.852 1.00 0.00 C ATOM 0 H LEU A 22 9.874 -2.765 3.003 1.00 0.00 H new ATOM 0 HA LEU A 22 11.950 -4.615 3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.781 -4.377 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.183 -4.455 0.914 1.00 0.00 H new ATOM 0 HG LEU A 22 11.926 -6.459 2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.991 -7.700 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.152 -6.099 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.908 -6.373 2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.651 -8.023 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.574 -6.692 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.294 -6.657 0.077 1.00 0.00 H new ATOM 318 N SER A 23 12.836 -2.498 1.398 1.00 0.00 N ATOM 319 CA SER A 23 14.059 -1.922 0.755 1.00 0.00 C ATOM 320 C SER A 23 13.781 -0.497 0.239 1.00 0.00 C ATOM 321 O SER A 23 13.588 -0.298 -0.949 1.00 0.00 O ATOM 322 CB SER A 23 14.400 -2.882 -0.393 1.00 0.00 C ATOM 323 OG SER A 23 15.795 -2.811 -0.667 1.00 0.00 O ATOM 0 H SER A 23 11.951 -2.137 1.041 1.00 0.00 H new ATOM 0 HA SER A 23 14.890 -1.830 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.122 -3.901 -0.125 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.829 -2.620 -1.284 1.00 0.00 H new ATOM 0 HG SER A 23 16.016 -3.424 -1.399 1.00 0.00 H new ATOM 329 N PRO A 24 13.770 0.457 1.148 1.00 0.00 N ATOM 330 CA PRO A 24 13.516 1.876 0.770 1.00 0.00 C ATOM 331 C PRO A 24 14.797 2.516 0.196 1.00 0.00 C ATOM 332 O PRO A 24 15.425 3.346 0.830 1.00 0.00 O ATOM 333 CB PRO A 24 13.090 2.521 2.091 1.00 0.00 C ATOM 334 CG PRO A 24 13.698 1.680 3.169 1.00 0.00 C ATOM 335 CD PRO A 24 13.986 0.316 2.597 1.00 0.00 C ATOM 0 HA PRO A 24 12.762 1.997 -0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.440 3.551 2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.004 2.547 2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.615 2.139 3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.019 1.600 4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.007 0.004 2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.325 -0.438 3.023 1.00 0.00 H new ATOM 343 N HIS A 25 15.173 2.120 -1.005 1.00 0.00 N ATOM 344 CA HIS A 25 16.403 2.657 -1.681 1.00 0.00 C ATOM 345 C HIS A 25 17.639 2.483 -0.780 1.00 0.00 C ATOM 346 O HIS A 25 18.237 3.441 -0.322 1.00 0.00 O ATOM 347 CB HIS A 25 16.111 4.134 -1.990 1.00 0.00 C ATOM 348 CG HIS A 25 15.781 4.286 -3.452 1.00 0.00 C ATOM 349 ND1 HIS A 25 14.523 4.005 -3.960 1.00 0.00 N ATOM 350 CD2 HIS A 25 16.537 4.688 -4.525 1.00 0.00 C ATOM 351 CE1 HIS A 25 14.557 4.239 -5.284 1.00 0.00 C ATOM 352 NE2 HIS A 25 15.762 4.658 -5.682 1.00 0.00 N ATOM 0 H HIS A 25 14.664 1.429 -1.556 1.00 0.00 H new ATOM 0 HA HIS A 25 16.630 2.116 -2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 25 15.279 4.487 -1.380 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.975 4.747 -1.736 1.00 0.00 H new ATOM 0 HD2 HIS A 25 17.575 4.983 -4.479 1.00 0.00 H new ATOM 0 HE1 HIS A 25 13.713 4.105 -5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.052 4.903 -6.629 1.00 0.00 H new ATOM 360 N TYR A 26 18.018 1.250 -0.532 1.00 0.00 N ATOM 361 CA TYR A 26 19.210 0.965 0.332 1.00 0.00 C ATOM 362 C TYR A 26 20.495 0.983 -0.510 1.00 0.00 C ATOM 363 O TYR A 26 21.522 1.461 -0.063 1.00 0.00 O ATOM 364 CB TYR A 26 18.970 -0.430 0.919 1.00 0.00 C ATOM 365 CG TYR A 26 19.618 -0.528 2.280 1.00 0.00 C ATOM 366 CD1 TYR A 26 21.005 -0.691 2.384 1.00 0.00 C ATOM 367 CD2 TYR A 26 18.832 -0.457 3.436 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.605 -0.782 3.644 1.00 0.00 C ATOM 369 CE2 TYR A 26 19.432 -0.549 4.696 1.00 0.00 C ATOM 370 CZ TYR A 26 20.819 -0.712 4.800 1.00 0.00 C ATOM 371 OH TYR A 26 21.411 -0.802 6.042 1.00 0.00 O ATOM 0 H TYR A 26 17.547 0.421 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 26 19.332 1.714 1.115 1.00 0.00 H new ATOM 0 HB2 TYR A 26 17.900 -0.622 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 26 19.380 -1.190 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 26 21.611 -0.746 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 26 17.762 -0.331 3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 26 22.675 -0.906 3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 26 18.826 -0.494 5.588 1.00 0.00 H new ATOM 0 HH TYR A 26 20.724 -0.734 6.738 1.00 0.00 H new ATOM 381 N LYS A 27 20.439 0.468 -1.720 1.00 0.00 N ATOM 382 CA LYS A 27 21.648 0.450 -2.605 1.00 0.00 C ATOM 383 C LYS A 27 21.758 1.756 -3.412 1.00 0.00 C ATOM 384 O LYS A 27 20.745 2.411 -3.621 1.00 0.00 O ATOM 385 CB LYS A 27 21.482 -0.773 -3.528 1.00 0.00 C ATOM 386 CG LYS A 27 20.360 -0.553 -4.557 1.00 0.00 C ATOM 387 CD LYS A 27 20.964 -0.178 -5.917 1.00 0.00 C ATOM 388 CE LYS A 27 19.962 0.658 -6.725 1.00 0.00 C ATOM 389 NZ LYS A 27 20.259 2.084 -6.395 1.00 0.00 N ATOM 390 OXT LYS A 27 22.859 2.082 -3.814 1.00 0.00 O ATOM 0 H LYS A 27 19.601 0.058 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 27 22.567 0.377 -2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.420 -0.969 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.259 -1.656 -2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.760 -1.458 -4.653 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.692 0.238 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.886 0.385 -5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.225 -1.081 -6.469 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.071 0.473 -7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.936 0.401 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.517 2.694 -6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.288 2.202 -5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.179 2.350 -6.800 1.00 0.00 H new TER 404 LYS A 27