USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 Set 1.1: A 25 HIS : no HE2:sc= -0.0461 K(o=-0.046,f=-0.96) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -178:sc=0.000222 (180deg=-0.00161) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 165:sc= -0.338 (180deg=-0.974) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 93:sc= 1.22 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.234 5.351 15.827 1.00 0.00 N ATOM 2 CA MET A 1 -10.601 5.139 16.398 1.00 0.00 C ATOM 3 C MET A 1 -11.373 4.097 15.573 1.00 0.00 C ATOM 4 O MET A 1 -10.862 3.580 14.596 1.00 0.00 O ATOM 5 CB MET A 1 -11.296 6.508 16.329 1.00 0.00 C ATOM 6 CG MET A 1 -11.739 6.937 17.731 1.00 0.00 C ATOM 7 SD MET A 1 -11.883 8.742 17.793 1.00 0.00 S ATOM 8 CE MET A 1 -13.669 8.847 17.518 1.00 0.00 C ATOM 0 H1 MET A 1 -8.726 6.058 16.396 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.709 4.453 15.840 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.316 5.689 14.847 1.00 0.00 H new ATOM 0 HA MET A 1 -10.557 4.763 17.420 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.617 7.250 15.909 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.159 6.455 15.665 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.695 6.476 17.979 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.018 6.593 18.473 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.976 9.893 17.519 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.916 8.397 16.557 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.191 8.315 18.313 1.00 0.00 H new ATOM 20 N ASP A 2 -12.596 3.805 15.975 1.00 0.00 N ATOM 21 CA ASP A 2 -13.475 2.808 15.268 1.00 0.00 C ATOM 22 C ASP A 2 -12.884 1.389 15.288 1.00 0.00 C ATOM 23 O ASP A 2 -11.751 1.169 15.677 1.00 0.00 O ATOM 24 CB ASP A 2 -13.639 3.310 13.824 1.00 0.00 C ATOM 25 CG ASP A 2 -14.688 4.422 13.777 1.00 0.00 C ATOM 26 OD1 ASP A 2 -15.853 4.099 13.611 1.00 0.00 O ATOM 27 OD2 ASP A 2 -14.306 5.573 13.911 1.00 0.00 O ATOM 0 H ASP A 2 -13.033 4.232 16.791 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.436 2.735 15.777 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.686 3.681 13.448 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.939 2.487 13.175 1.00 0.00 H new ATOM 32 N ARG A 3 -13.665 0.425 14.864 1.00 0.00 N ATOM 33 CA ARG A 3 -13.201 -0.998 14.835 1.00 0.00 C ATOM 34 C ARG A 3 -13.614 -1.644 13.506 1.00 0.00 C ATOM 35 O ARG A 3 -12.788 -2.204 12.808 1.00 0.00 O ATOM 36 CB ARG A 3 -13.886 -1.685 16.022 1.00 0.00 C ATOM 37 CG ARG A 3 -12.834 -2.124 17.047 1.00 0.00 C ATOM 38 CD ARG A 3 -12.503 -3.611 16.856 1.00 0.00 C ATOM 39 NE ARG A 3 -11.304 -3.661 15.963 1.00 0.00 N ATOM 40 CZ ARG A 3 -10.897 -4.807 15.484 1.00 0.00 C ATOM 41 NH1 ARG A 3 -10.116 -5.572 16.204 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.274 -5.182 14.287 1.00 0.00 N ATOM 0 H ARG A 3 -14.619 0.566 14.532 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.117 -1.084 14.912 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.598 -1.003 16.487 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.453 -2.549 15.676 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.931 -1.524 16.933 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.205 -1.952 18.057 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.296 -4.090 17.813 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.343 -4.142 16.409 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.805 -2.803 15.728 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.827 -5.273 17.135 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.796 -6.467 15.834 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.883 -4.580 13.732 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.959 -6.076 13.910 1.00 0.00 H new ATOM 56 N GLU A 4 -14.880 -1.561 13.153 1.00 0.00 N ATOM 57 CA GLU A 4 -15.360 -2.159 11.864 1.00 0.00 C ATOM 58 C GLU A 4 -14.750 -1.397 10.679 1.00 0.00 C ATOM 59 O GLU A 4 -14.439 -1.986 9.659 1.00 0.00 O ATOM 60 CB GLU A 4 -16.888 -2.018 11.873 1.00 0.00 C ATOM 61 CG GLU A 4 -17.504 -3.122 12.743 1.00 0.00 C ATOM 62 CD GLU A 4 -18.075 -2.522 14.033 1.00 0.00 C ATOM 63 OE1 GLU A 4 -17.291 -2.058 14.847 1.00 0.00 O ATOM 64 OE2 GLU A 4 -19.286 -2.537 14.185 1.00 0.00 O ATOM 0 H GLU A 4 -15.603 -1.102 13.707 1.00 0.00 H new ATOM 0 HA GLU A 4 -15.065 -3.204 11.765 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -17.170 -1.038 12.258 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -17.275 -2.084 10.856 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -18.293 -3.633 12.191 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.748 -3.869 12.984 1.00 0.00 H new ATOM 71 N MET A 5 -14.571 -0.098 10.807 1.00 0.00 N ATOM 72 CA MET A 5 -13.971 0.708 9.694 1.00 0.00 C ATOM 73 C MET A 5 -12.462 0.940 9.927 1.00 0.00 C ATOM 74 O MET A 5 -11.864 1.782 9.281 1.00 0.00 O ATOM 75 CB MET A 5 -14.735 2.039 9.708 1.00 0.00 C ATOM 76 CG MET A 5 -15.882 1.992 8.695 1.00 0.00 C ATOM 77 SD MET A 5 -15.413 2.905 7.202 1.00 0.00 S ATOM 78 CE MET A 5 -14.308 1.659 6.491 1.00 0.00 C ATOM 0 H MET A 5 -14.817 0.438 11.639 1.00 0.00 H new ATOM 0 HA MET A 5 -14.055 0.198 8.735 1.00 0.00 H new ATOM 0 HB2 MET A 5 -15.128 2.232 10.706 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.059 2.859 9.467 1.00 0.00 H new ATOM 0 HG2 MET A 5 -16.115 0.958 8.443 1.00 0.00 H new ATOM 0 HG3 MET A 5 -16.783 2.425 9.130 1.00 0.00 H new ATOM 0 HE1 MET A 5 -14.114 1.899 5.445 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.367 1.650 7.042 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.776 0.677 6.557 1.00 0.00 H new ATOM 88 N ALA A 6 -11.845 0.209 10.834 1.00 0.00 N ATOM 89 CA ALA A 6 -10.382 0.384 11.109 1.00 0.00 C ATOM 90 C ALA A 6 -9.541 -0.775 10.532 1.00 0.00 C ATOM 91 O ALA A 6 -8.325 -0.746 10.616 1.00 0.00 O ATOM 92 CB ALA A 6 -10.271 0.425 12.636 1.00 0.00 C ATOM 0 H ALA A 6 -12.301 -0.508 11.399 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.996 1.287 10.636 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.227 0.552 12.922 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.856 1.260 13.021 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.651 -0.507 13.054 1.00 0.00 H new ATOM 98 N ALA A 7 -10.156 -1.785 9.948 1.00 0.00 N ATOM 99 CA ALA A 7 -9.371 -2.925 9.372 1.00 0.00 C ATOM 100 C ALA A 7 -9.224 -2.749 7.853 1.00 0.00 C ATOM 101 O ALA A 7 -8.137 -2.872 7.319 1.00 0.00 O ATOM 102 CB ALA A 7 -10.170 -4.191 9.703 1.00 0.00 C ATOM 0 H ALA A 7 -11.168 -1.865 9.847 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.363 -2.977 9.785 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.649 -5.063 9.309 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.270 -4.286 10.784 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.160 -4.125 9.252 1.00 0.00 H new ATOM 108 N SER A 8 -10.307 -2.458 7.162 1.00 0.00 N ATOM 109 CA SER A 8 -10.249 -2.265 5.674 1.00 0.00 C ATOM 110 C SER A 8 -9.418 -1.026 5.301 1.00 0.00 C ATOM 111 O SER A 8 -8.835 -0.984 4.236 1.00 0.00 O ATOM 112 CB SER A 8 -11.701 -2.089 5.221 1.00 0.00 C ATOM 113 OG SER A 8 -11.789 -2.339 3.823 1.00 0.00 O ATOM 0 H SER A 8 -11.235 -2.345 7.570 1.00 0.00 H new ATOM 0 HA SER A 8 -9.770 -3.115 5.188 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.350 -2.774 5.767 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.044 -1.079 5.444 1.00 0.00 H new ATOM 0 HG SER A 8 -12.717 -2.229 3.529 1.00 0.00 H new ATOM 119 N ALA A 9 -9.354 -0.025 6.154 1.00 0.00 N ATOM 120 CA ALA A 9 -8.554 1.203 5.833 1.00 0.00 C ATOM 121 C ALA A 9 -7.054 0.872 5.788 1.00 0.00 C ATOM 122 O ALA A 9 -6.354 1.296 4.885 1.00 0.00 O ATOM 123 CB ALA A 9 -8.853 2.204 6.954 1.00 0.00 C ATOM 0 H ALA A 9 -9.823 -0.007 7.060 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.818 1.609 4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.297 3.125 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.921 2.422 6.972 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.554 1.778 7.912 1.00 0.00 H new ATOM 129 N GLY A 10 -6.564 0.121 6.748 1.00 0.00 N ATOM 130 CA GLY A 10 -5.115 -0.245 6.770 1.00 0.00 C ATOM 131 C GLY A 10 -4.902 -1.581 6.050 1.00 0.00 C ATOM 132 O GLY A 10 -4.255 -2.466 6.575 1.00 0.00 O ATOM 0 H GLY A 10 -7.112 -0.255 7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.527 0.536 6.288 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.765 -0.317 7.800 1.00 0.00 H new ATOM 136 N GLY A 11 -5.437 -1.726 4.859 1.00 0.00 N ATOM 137 CA GLY A 11 -5.269 -2.995 4.092 1.00 0.00 C ATOM 138 C GLY A 11 -4.273 -2.737 2.964 1.00 0.00 C ATOM 139 O GLY A 11 -3.118 -3.110 3.056 1.00 0.00 O ATOM 0 H GLY A 11 -5.987 -1.010 4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.908 -3.790 4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.226 -3.325 3.687 1.00 0.00 H new ATOM 143 N ALA A 12 -4.718 -2.087 1.910 1.00 0.00 N ATOM 144 CA ALA A 12 -3.804 -1.780 0.761 1.00 0.00 C ATOM 145 C ALA A 12 -2.678 -0.845 1.228 1.00 0.00 C ATOM 146 O ALA A 12 -1.527 -1.045 0.888 1.00 0.00 O ATOM 147 CB ALA A 12 -4.672 -1.099 -0.303 1.00 0.00 C ATOM 0 H ALA A 12 -5.676 -1.756 1.797 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.335 -2.679 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.058 -0.850 -1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.472 -1.774 -0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.104 -0.187 0.109 1.00 0.00 H new ATOM 153 N VAL A 13 -3.007 0.160 2.014 1.00 0.00 N ATOM 154 CA VAL A 13 -1.965 1.115 2.528 1.00 0.00 C ATOM 155 C VAL A 13 -0.907 0.333 3.325 1.00 0.00 C ATOM 156 O VAL A 13 0.277 0.592 3.207 1.00 0.00 O ATOM 157 CB VAL A 13 -2.706 2.112 3.437 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.715 3.125 4.021 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.769 2.869 2.629 1.00 0.00 C ATOM 0 H VAL A 13 -3.958 0.360 2.323 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.453 1.637 1.720 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.184 1.557 4.244 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.248 3.827 4.663 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.960 2.600 4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.232 3.670 3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.288 3.572 3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.289 3.414 1.816 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.486 2.159 2.216 1.00 0.00 H new ATOM 169 N PHE A 14 -1.334 -0.625 4.122 1.00 0.00 N ATOM 170 CA PHE A 14 -0.370 -1.442 4.926 1.00 0.00 C ATOM 171 C PHE A 14 0.505 -2.292 3.991 1.00 0.00 C ATOM 172 O PHE A 14 1.696 -2.412 4.209 1.00 0.00 O ATOM 173 CB PHE A 14 -1.234 -2.333 5.828 1.00 0.00 C ATOM 174 CG PHE A 14 -0.402 -2.865 6.974 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.242 -2.102 8.136 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.207 -4.122 6.872 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.527 -2.594 9.197 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.976 -4.615 7.933 1.00 0.00 C ATOM 179 CZ PHE A 14 1.137 -3.852 9.096 1.00 0.00 C ATOM 0 H PHE A 14 -2.315 -0.874 4.248 1.00 0.00 H new ATOM 0 HA PHE A 14 0.304 -0.820 5.515 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.079 -1.764 6.214 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.645 -3.161 5.250 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.712 -1.133 8.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.083 -4.711 5.975 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.650 -2.004 10.093 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.445 -5.584 7.854 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.730 -4.232 9.914 1.00 0.00 H new ATOM 189 N VAL A 15 -0.074 -2.871 2.956 1.00 0.00 N ATOM 190 CA VAL A 15 0.725 -3.710 1.997 1.00 0.00 C ATOM 191 C VAL A 15 1.862 -2.861 1.399 1.00 0.00 C ATOM 192 O VAL A 15 2.989 -3.314 1.292 1.00 0.00 O ATOM 193 CB VAL A 15 -0.264 -4.172 0.910 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.486 -4.856 -0.239 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.259 -5.173 1.507 1.00 0.00 C ATOM 0 H VAL A 15 -1.067 -2.797 2.736 1.00 0.00 H new ATOM 0 HA VAL A 15 1.187 -4.570 2.482 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.792 -3.297 0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.227 -5.177 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.195 -4.155 -0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.024 -5.724 0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.957 -5.497 0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.718 -6.037 1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.811 -4.698 2.318 1.00 0.00 H new ATOM 205 N GLY A 16 1.571 -1.632 1.026 1.00 0.00 N ATOM 206 CA GLY A 16 2.620 -0.736 0.448 1.00 0.00 C ATOM 207 C GLY A 16 3.646 -0.388 1.534 1.00 0.00 C ATOM 208 O GLY A 16 4.834 -0.349 1.276 1.00 0.00 O ATOM 0 H GLY A 16 0.644 -1.213 1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.113 -1.228 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.163 0.174 0.059 1.00 0.00 H new ATOM 212 N LEU A 17 3.188 -0.143 2.747 1.00 0.00 N ATOM 213 CA LEU A 17 4.121 0.197 3.870 1.00 0.00 C ATOM 214 C LEU A 17 5.094 -0.964 4.117 1.00 0.00 C ATOM 215 O LEU A 17 6.258 -0.740 4.384 1.00 0.00 O ATOM 216 CB LEU A 17 3.241 0.433 5.106 1.00 0.00 C ATOM 217 CG LEU A 17 2.638 1.842 5.073 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.579 1.973 6.170 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.738 2.884 5.309 1.00 0.00 C ATOM 0 H LEU A 17 2.201 -0.165 3.004 1.00 0.00 H new ATOM 0 HA LEU A 17 4.718 1.079 3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.444 -0.310 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.834 0.306 6.012 1.00 0.00 H new ATOM 0 HG LEU A 17 2.180 2.010 4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.151 2.975 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.791 1.238 6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.039 1.799 7.143 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.304 3.883 5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.199 2.712 6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.494 2.798 4.529 1.00 0.00 H new ATOM 231 N VAL A 18 4.634 -2.192 4.025 1.00 0.00 N ATOM 232 CA VAL A 18 5.545 -3.364 4.249 1.00 0.00 C ATOM 233 C VAL A 18 6.597 -3.406 3.128 1.00 0.00 C ATOM 234 O VAL A 18 7.762 -3.661 3.378 1.00 0.00 O ATOM 235 CB VAL A 18 4.645 -4.613 4.221 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.493 -5.879 4.380 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.631 -4.548 5.371 1.00 0.00 C ATOM 0 H VAL A 18 3.668 -2.433 3.805 1.00 0.00 H new ATOM 0 HA VAL A 18 6.081 -3.303 5.196 1.00 0.00 H new ATOM 0 HB VAL A 18 4.122 -4.643 3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.846 -6.756 4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.213 -5.940 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.025 -5.844 5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.996 -5.434 5.347 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.162 -4.507 6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.014 -3.656 5.262 1.00 0.00 H new ATOM 247 N LEU A 19 6.192 -3.144 1.903 1.00 0.00 N ATOM 248 CA LEU A 19 7.155 -3.150 0.755 1.00 0.00 C ATOM 249 C LEU A 19 8.094 -1.938 0.870 1.00 0.00 C ATOM 250 O LEU A 19 9.285 -2.054 0.655 1.00 0.00 O ATOM 251 CB LEU A 19 6.296 -3.065 -0.512 1.00 0.00 C ATOM 252 CG LEU A 19 6.994 -3.794 -1.666 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.952 -4.267 -2.681 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.977 -2.844 -2.358 1.00 0.00 C ATOM 0 H LEU A 19 5.228 -2.925 1.651 1.00 0.00 H new ATOM 0 HA LEU A 19 7.779 -4.043 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.318 -3.509 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.128 -2.022 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 19 7.535 -4.653 -1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.451 -4.785 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.253 -4.947 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.409 -3.407 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.471 -3.366 -3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.436 -1.983 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.724 -2.507 -1.640 1.00 0.00 H new ATOM 266 N LEU A 20 7.560 -0.785 1.216 1.00 0.00 N ATOM 267 CA LEU A 20 8.411 0.441 1.362 1.00 0.00 C ATOM 268 C LEU A 20 9.346 0.276 2.568 1.00 0.00 C ATOM 269 O LEU A 20 10.475 0.728 2.546 1.00 0.00 O ATOM 270 CB LEU A 20 7.441 1.608 1.594 1.00 0.00 C ATOM 271 CG LEU A 20 8.070 2.913 1.090 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.573 3.214 -0.326 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.675 4.063 2.020 1.00 0.00 C ATOM 0 H LEU A 20 6.568 -0.643 1.404 1.00 0.00 H new ATOM 0 HA LEU A 20 9.030 0.614 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.502 1.421 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.206 1.693 2.655 1.00 0.00 H new ATOM 0 HG LEU A 20 9.155 2.807 1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.022 4.142 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.854 2.398 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.488 3.317 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.122 4.990 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.590 4.164 2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.032 3.854 3.029 1.00 0.00 H new ATOM 285 N THR A 21 8.878 -0.375 3.611 1.00 0.00 N ATOM 286 CA THR A 21 9.719 -0.591 4.831 1.00 0.00 C ATOM 287 C THR A 21 10.239 -2.043 4.852 1.00 0.00 C ATOM 288 O THR A 21 10.372 -2.647 5.901 1.00 0.00 O ATOM 289 CB THR A 21 8.789 -0.321 6.029 1.00 0.00 C ATOM 290 OG1 THR A 21 7.933 0.784 5.751 1.00 0.00 O ATOM 291 CG2 THR A 21 9.623 -0.008 7.274 1.00 0.00 C ATOM 0 H THR A 21 7.939 -0.769 3.667 1.00 0.00 H new ATOM 0 HA THR A 21 10.590 0.063 4.856 1.00 0.00 H new ATOM 0 HB THR A 21 8.184 -1.210 6.205 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.091 0.458 5.370 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.960 0.182 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.268 -0.857 7.503 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.236 0.874 7.089 1.00 0.00 H new ATOM 299 N LEU A 22 10.533 -2.602 3.697 1.00 0.00 N ATOM 300 CA LEU A 22 11.044 -4.011 3.630 1.00 0.00 C ATOM 301 C LEU A 22 12.551 -4.082 3.932 1.00 0.00 C ATOM 302 O LEU A 22 13.033 -5.118 4.352 1.00 0.00 O ATOM 303 CB LEU A 22 10.758 -4.480 2.198 1.00 0.00 C ATOM 304 CG LEU A 22 10.595 -6.002 2.172 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.387 -6.379 1.312 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.856 -6.640 1.584 1.00 0.00 C ATOM 0 H LEU A 22 10.440 -2.138 2.793 1.00 0.00 H new ATOM 0 HA LEU A 22 10.558 -4.642 4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.853 -4.002 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.573 -4.181 1.538 1.00 0.00 H new ATOM 0 HG LEU A 22 10.441 -6.364 3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.275 -7.463 1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.487 -5.927 1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.536 -6.015 0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.741 -7.724 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.010 -6.274 0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.717 -6.377 2.199 1.00 0.00 H new ATOM 318 N SER A 23 13.283 -3.000 3.720 1.00 0.00 N ATOM 319 CA SER A 23 14.767 -2.959 3.980 1.00 0.00 C ATOM 320 C SER A 23 15.541 -3.814 2.958 1.00 0.00 C ATOM 321 O SER A 23 14.972 -4.676 2.310 1.00 0.00 O ATOM 322 CB SER A 23 15.005 -3.477 5.408 1.00 0.00 C ATOM 323 OG SER A 23 14.187 -2.758 6.324 1.00 0.00 O ATOM 0 H SER A 23 12.900 -2.122 3.368 1.00 0.00 H new ATOM 0 HA SER A 23 15.131 -1.937 3.877 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.777 -4.542 5.461 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.055 -3.362 5.676 1.00 0.00 H new ATOM 0 HG SER A 23 14.341 -3.093 7.232 1.00 0.00 H new ATOM 329 N PRO A 24 16.826 -3.546 2.841 1.00 0.00 N ATOM 330 CA PRO A 24 17.684 -4.306 1.885 1.00 0.00 C ATOM 331 C PRO A 24 17.958 -5.732 2.400 1.00 0.00 C ATOM 332 O PRO A 24 17.399 -6.155 3.398 1.00 0.00 O ATOM 333 CB PRO A 24 18.968 -3.475 1.821 1.00 0.00 C ATOM 334 CG PRO A 24 19.018 -2.731 3.114 1.00 0.00 C ATOM 335 CD PRO A 24 17.600 -2.527 3.571 1.00 0.00 C ATOM 0 HA PRO A 24 17.221 -4.439 0.907 1.00 0.00 H new ATOM 0 HB2 PRO A 24 19.844 -4.112 1.699 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.952 -2.790 0.973 1.00 0.00 H new ATOM 0 HG2 PRO A 24 19.584 -3.292 3.858 1.00 0.00 H new ATOM 0 HG3 PRO A 24 19.522 -1.773 2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.508 -2.656 4.649 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.249 -1.521 3.340 1.00 0.00 H new ATOM 343 N HIS A 25 18.819 -6.461 1.714 1.00 0.00 N ATOM 344 CA HIS A 25 19.176 -7.867 2.106 1.00 0.00 C ATOM 345 C HIS A 25 17.928 -8.769 2.098 1.00 0.00 C ATOM 346 O HIS A 25 17.574 -9.377 3.093 1.00 0.00 O ATOM 347 CB HIS A 25 19.809 -7.772 3.503 1.00 0.00 C ATOM 348 CG HIS A 25 20.595 -9.024 3.788 1.00 0.00 C ATOM 349 ND1 HIS A 25 20.003 -10.165 4.307 1.00 0.00 N ATOM 350 CD2 HIS A 25 21.925 -9.332 3.630 1.00 0.00 C ATOM 351 CE1 HIS A 25 20.962 -11.097 4.442 1.00 0.00 C ATOM 352 NE2 HIS A 25 22.153 -10.642 4.043 1.00 0.00 N ATOM 0 H HIS A 25 19.299 -6.128 0.878 1.00 0.00 H new ATOM 0 HA HIS A 25 19.874 -8.319 1.401 1.00 0.00 H new ATOM 0 HB2 HIS A 25 20.461 -6.900 3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 25 19.033 -7.638 4.257 1.00 0.00 H new ATOM 0 HD1 HIS A 25 19.017 -10.277 4.544 1.00 0.00 H new ATOM 0 HD2 HIS A 25 22.678 -8.661 3.244 1.00 0.00 H new ATOM 0 HE1 HIS A 25 20.791 -12.092 4.826 1.00 0.00 H new ATOM 360 N TYR A 26 17.263 -8.856 0.970 1.00 0.00 N ATOM 361 CA TYR A 26 16.040 -9.709 0.870 1.00 0.00 C ATOM 362 C TYR A 26 16.069 -10.548 -0.416 1.00 0.00 C ATOM 363 O TYR A 26 16.293 -10.031 -1.496 1.00 0.00 O ATOM 364 CB TYR A 26 14.868 -8.725 0.850 1.00 0.00 C ATOM 365 CG TYR A 26 13.581 -9.462 1.134 1.00 0.00 C ATOM 366 CD1 TYR A 26 13.294 -9.898 2.433 1.00 0.00 C ATOM 367 CD2 TYR A 26 12.673 -9.707 0.095 1.00 0.00 C ATOM 368 CE1 TYR A 26 12.100 -10.579 2.693 1.00 0.00 C ATOM 369 CE2 TYR A 26 11.480 -10.389 0.356 1.00 0.00 C ATOM 370 CZ TYR A 26 11.194 -10.825 1.655 1.00 0.00 C ATOM 371 OH TYR A 26 10.015 -11.496 1.912 1.00 0.00 O ATOM 0 H TYR A 26 17.518 -8.369 0.111 1.00 0.00 H new ATOM 0 HA TYR A 26 15.965 -10.414 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.023 -7.944 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.810 -8.233 -0.121 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.994 -9.709 3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.894 -9.369 -0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.877 -10.915 3.695 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.780 -10.579 -0.444 1.00 0.00 H new ATOM 0 HH TYR A 26 9.500 -11.582 1.083 1.00 0.00 H new ATOM 381 N LYS A 27 15.838 -11.835 -0.296 1.00 0.00 N ATOM 382 CA LYS A 27 15.838 -12.742 -1.491 1.00 0.00 C ATOM 383 C LYS A 27 15.121 -14.065 -1.165 1.00 0.00 C ATOM 384 O LYS A 27 14.402 -14.544 -2.025 1.00 0.00 O ATOM 385 CB LYS A 27 17.314 -12.979 -1.860 1.00 0.00 C ATOM 386 CG LYS A 27 18.080 -13.633 -0.701 1.00 0.00 C ATOM 387 CD LYS A 27 19.535 -13.150 -0.702 1.00 0.00 C ATOM 388 CE LYS A 27 19.986 -12.849 0.733 1.00 0.00 C ATOM 389 NZ LYS A 27 19.431 -11.502 1.064 1.00 0.00 N ATOM 390 OXT LYS A 27 15.296 -14.575 -0.068 1.00 0.00 O ATOM 0 H LYS A 27 15.647 -12.302 0.591 1.00 0.00 H new ATOM 0 HA LYS A 27 15.301 -12.297 -2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.373 -13.616 -2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.783 -12.030 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.605 -13.383 0.248 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.047 -14.718 -0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.179 -13.910 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.630 -12.255 -1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.615 -13.605 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.073 -12.853 0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.734 -11.227 2.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.780 -10.804 0.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.392 -11.536 1.027 1.00 0.00 H new TER 404 LYS A 27