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 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 -175:sc= -0.55 (180deg=-0.6) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 79:sc= 0.149 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+ -157:sc= -0.071 (180deg=-0.356) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.348 -20.548 4.745 1.00 0.00 N ATOM 2 CA MET A 1 2.554 -19.112 4.381 1.00 0.00 C ATOM 3 C MET A 1 1.753 -18.780 3.115 1.00 0.00 C ATOM 4 O MET A 1 2.118 -19.171 2.020 1.00 0.00 O ATOM 5 CB MET A 1 4.062 -18.941 4.140 1.00 0.00 C ATOM 6 CG MET A 1 4.734 -18.417 5.413 1.00 0.00 C ATOM 7 SD MET A 1 4.472 -16.630 5.540 1.00 0.00 S ATOM 8 CE MET A 1 6.030 -16.224 6.370 1.00 0.00 C ATOM 0 H1 MET A 1 2.892 -20.770 5.603 1.00 0.00 H new ATOM 0 H2 MET A 1 1.338 -20.720 4.921 1.00 0.00 H new ATOM 0 H3 MET A 1 2.671 -21.154 3.964 1.00 0.00 H new ATOM 0 HA MET A 1 2.212 -18.439 5.167 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.504 -19.894 3.850 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.232 -18.248 3.316 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.322 -18.919 6.288 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.801 -18.639 5.392 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.078 -15.150 6.548 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.084 -16.752 7.322 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.867 -16.525 5.740 1.00 0.00 H new ATOM 20 N ASP A 2 0.664 -18.068 3.269 1.00 0.00 N ATOM 21 CA ASP A 2 -0.191 -17.700 2.093 1.00 0.00 C ATOM 22 C ASP A 2 -1.007 -16.426 2.368 1.00 0.00 C ATOM 23 O ASP A 2 -1.062 -15.550 1.526 1.00 0.00 O ATOM 24 CB ASP A 2 -1.115 -18.907 1.831 1.00 0.00 C ATOM 25 CG ASP A 2 -1.712 -19.461 3.135 1.00 0.00 C ATOM 26 OD1 ASP A 2 -2.761 -18.986 3.534 1.00 0.00 O ATOM 27 OD2 ASP A 2 -1.105 -20.352 3.710 1.00 0.00 O ATOM 0 H ASP A 2 0.326 -17.722 4.167 1.00 0.00 H new ATOM 0 HA ASP A 2 0.425 -17.481 1.221 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.921 -18.609 1.160 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.553 -19.692 1.326 1.00 0.00 H new ATOM 32 N ARG A 3 -1.633 -16.325 3.527 1.00 0.00 N ATOM 33 CA ARG A 3 -2.461 -15.128 3.899 1.00 0.00 C ATOM 34 C ARG A 3 -3.626 -14.943 2.914 1.00 0.00 C ATOM 35 O ARG A 3 -3.660 -14.003 2.138 1.00 0.00 O ATOM 36 CB ARG A 3 -1.516 -13.915 3.890 1.00 0.00 C ATOM 37 CG ARG A 3 -0.549 -14.003 5.074 1.00 0.00 C ATOM 38 CD ARG A 3 0.751 -13.278 4.724 1.00 0.00 C ATOM 39 NE ARG A 3 1.590 -13.374 5.952 1.00 0.00 N ATOM 40 CZ ARG A 3 1.957 -12.289 6.582 1.00 0.00 C ATOM 41 NH1 ARG A 3 1.156 -11.747 7.464 1.00 0.00 N ATOM 42 NH2 ARG A 3 3.124 -11.755 6.326 1.00 0.00 N ATOM 0 H ARG A 3 -1.600 -17.046 4.248 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.910 -15.252 4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.958 -13.884 2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.093 -12.992 3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.000 -13.556 5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.343 -15.046 5.313 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.245 -13.744 3.871 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.563 -12.239 4.455 1.00 0.00 H new ATOM 0 HE ARG A 3 1.878 -14.288 6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.249 -12.171 7.658 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.439 -10.900 7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.742 -12.185 5.638 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.416 -10.908 6.814 1.00 0.00 H new ATOM 56 N GLU A 4 -4.585 -15.843 2.953 1.00 0.00 N ATOM 57 CA GLU A 4 -5.775 -15.753 2.036 1.00 0.00 C ATOM 58 C GLU A 4 -6.539 -14.435 2.272 1.00 0.00 C ATOM 59 O GLU A 4 -7.075 -13.849 1.345 1.00 0.00 O ATOM 60 CB GLU A 4 -6.659 -16.958 2.386 1.00 0.00 C ATOM 61 CG GLU A 4 -5.993 -18.260 1.920 1.00 0.00 C ATOM 62 CD GLU A 4 -6.499 -19.432 2.768 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.934 -19.661 3.827 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.443 -20.082 2.347 1.00 0.00 O ATOM 0 H GLU A 4 -4.595 -16.643 3.586 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.478 -15.764 0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.828 -16.993 3.462 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.635 -16.851 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.216 -18.437 0.868 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.910 -18.177 2.007 1.00 0.00 H new ATOM 71 N MET A 5 -6.583 -13.966 3.502 1.00 0.00 N ATOM 72 CA MET A 5 -7.294 -12.690 3.819 1.00 0.00 C ATOM 73 C MET A 5 -6.300 -11.694 4.437 1.00 0.00 C ATOM 74 O MET A 5 -5.945 -10.721 3.799 1.00 0.00 O ATOM 75 CB MET A 5 -8.402 -13.064 4.815 1.00 0.00 C ATOM 76 CG MET A 5 -9.587 -13.686 4.070 1.00 0.00 C ATOM 77 SD MET A 5 -10.309 -15.005 5.080 1.00 0.00 S ATOM 78 CE MET A 5 -9.192 -16.332 4.564 1.00 0.00 C ATOM 0 H MET A 5 -6.150 -14.422 4.305 1.00 0.00 H new ATOM 0 HA MET A 5 -7.718 -12.216 2.934 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.017 -13.767 5.554 1.00 0.00 H new ATOM 0 HB3 MET A 5 -8.728 -12.177 5.359 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.337 -12.924 3.857 1.00 0.00 H new ATOM 0 HG3 MET A 5 -9.258 -14.086 3.111 1.00 0.00 H new ATOM 0 HE1 MET A 5 -9.517 -17.274 5.007 1.00 0.00 H new ATOM 0 HE2 MET A 5 -9.206 -16.418 3.477 1.00 0.00 H new ATOM 0 HE3 MET A 5 -8.179 -16.105 4.897 1.00 0.00 H new ATOM 88 N ALA A 6 -5.857 -11.938 5.662 1.00 0.00 N ATOM 89 CA ALA A 6 -4.879 -11.036 6.368 1.00 0.00 C ATOM 90 C ALA A 6 -5.206 -9.550 6.124 1.00 0.00 C ATOM 91 O ALA A 6 -4.353 -8.783 5.715 1.00 0.00 O ATOM 92 CB ALA A 6 -3.508 -11.413 5.796 1.00 0.00 C ATOM 0 H ALA A 6 -6.144 -12.748 6.212 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.915 -11.165 7.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.738 -10.798 6.261 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.305 -12.464 6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.505 -11.245 4.719 1.00 0.00 H new ATOM 98 N ALA A 7 -6.444 -9.159 6.369 1.00 0.00 N ATOM 99 CA ALA A 7 -6.899 -7.741 6.161 1.00 0.00 C ATOM 100 C ALA A 7 -6.806 -7.376 4.674 1.00 0.00 C ATOM 101 O ALA A 7 -5.747 -7.070 4.160 1.00 0.00 O ATOM 102 CB ALA A 7 -5.994 -6.846 7.015 1.00 0.00 C ATOM 0 H ALA A 7 -7.174 -9.783 6.713 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.939 -7.609 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.292 -5.805 6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.087 -7.129 8.063 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.958 -6.967 6.697 1.00 0.00 H new ATOM 108 N SER A 8 -7.915 -7.413 3.982 1.00 0.00 N ATOM 109 CA SER A 8 -7.917 -7.075 2.522 1.00 0.00 C ATOM 110 C SER A 8 -8.314 -5.606 2.327 1.00 0.00 C ATOM 111 O SER A 8 -7.616 -4.864 1.659 1.00 0.00 O ATOM 112 CB SER A 8 -8.935 -8.021 1.875 1.00 0.00 C ATOM 113 OG SER A 8 -8.688 -9.358 2.309 1.00 0.00 O ATOM 0 H SER A 8 -8.826 -7.664 4.365 1.00 0.00 H new ATOM 0 HA SER A 8 -6.933 -7.198 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.948 -7.721 2.145 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.863 -7.961 0.789 1.00 0.00 H new ATOM 0 HG SER A 8 -9.340 -9.962 1.896 1.00 0.00 H new ATOM 119 N ALA A 9 -9.417 -5.185 2.913 1.00 0.00 N ATOM 120 CA ALA A 9 -9.862 -3.759 2.777 1.00 0.00 C ATOM 121 C ALA A 9 -8.780 -2.840 3.360 1.00 0.00 C ATOM 122 O ALA A 9 -8.358 -1.894 2.723 1.00 0.00 O ATOM 123 CB ALA A 9 -11.163 -3.644 3.578 1.00 0.00 C ATOM 0 H ALA A 9 -10.028 -5.772 3.481 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.022 -3.470 1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.539 -2.623 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.905 -4.329 3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.972 -3.899 4.620 1.00 0.00 H new ATOM 129 N GLY A 10 -8.325 -3.133 4.558 1.00 0.00 N ATOM 130 CA GLY A 10 -7.257 -2.303 5.195 1.00 0.00 C ATOM 131 C GLY A 10 -5.898 -3.001 5.026 1.00 0.00 C ATOM 132 O GLY A 10 -5.034 -2.879 5.871 1.00 0.00 O ATOM 0 H GLY A 10 -8.652 -3.917 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.229 -1.314 4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.475 -2.160 6.253 1.00 0.00 H new ATOM 136 N GLY A 11 -5.708 -3.729 3.945 1.00 0.00 N ATOM 137 CA GLY A 11 -4.417 -4.440 3.708 1.00 0.00 C ATOM 138 C GLY A 11 -3.609 -3.712 2.635 1.00 0.00 C ATOM 139 O GLY A 11 -2.424 -3.517 2.799 1.00 0.00 O ATOM 0 H GLY A 11 -6.405 -3.858 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.845 -4.490 4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.610 -5.467 3.396 1.00 0.00 H new ATOM 143 N ALA A 12 -4.236 -3.315 1.545 1.00 0.00 N ATOM 144 CA ALA A 12 -3.507 -2.596 0.443 1.00 0.00 C ATOM 145 C ALA A 12 -2.702 -1.405 0.990 1.00 0.00 C ATOM 146 O ALA A 12 -1.538 -1.253 0.670 1.00 0.00 O ATOM 147 CB ALA A 12 -4.592 -2.115 -0.527 1.00 0.00 C ATOM 0 H ALA A 12 -5.231 -3.460 1.372 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.787 -3.252 -0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.128 -1.581 -1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.143 -2.973 -0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.277 -1.448 -0.004 1.00 0.00 H new ATOM 153 N VAL A 13 -3.308 -0.573 1.809 1.00 0.00 N ATOM 154 CA VAL A 13 -2.579 0.609 2.388 1.00 0.00 C ATOM 155 C VAL A 13 -1.394 0.112 3.234 1.00 0.00 C ATOM 156 O VAL A 13 -0.299 0.642 3.148 1.00 0.00 O ATOM 157 CB VAL A 13 -3.604 1.360 3.258 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.959 2.609 3.867 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.803 1.796 2.406 1.00 0.00 C ATOM 0 H VAL A 13 -4.281 -0.661 2.103 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.177 1.266 1.616 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.938 0.690 4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.691 3.134 4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.111 2.316 4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.616 3.267 3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.521 2.326 3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.462 2.455 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.280 0.917 1.972 1.00 0.00 H new ATOM 169 N PHE A 14 -1.612 -0.906 4.039 1.00 0.00 N ATOM 170 CA PHE A 14 -0.509 -1.457 4.891 1.00 0.00 C ATOM 171 C PHE A 14 0.534 -2.172 4.017 1.00 0.00 C ATOM 172 O PHE A 14 1.719 -2.065 4.268 1.00 0.00 O ATOM 173 CB PHE A 14 -1.179 -2.442 5.856 1.00 0.00 C ATOM 174 CG PHE A 14 -0.341 -2.567 7.107 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.492 -1.643 8.148 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.591 -3.606 7.224 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.287 -1.758 9.306 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.369 -3.721 8.381 1.00 0.00 C ATOM 179 CZ PHE A 14 1.218 -2.798 9.423 1.00 0.00 C ATOM 0 H PHE A 14 -2.510 -1.379 4.141 1.00 0.00 H new ATOM 0 HA PHE A 14 0.017 -0.670 5.431 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.181 -2.096 6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.289 -3.416 5.380 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.210 -0.841 8.058 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.709 -4.318 6.421 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.170 -1.045 10.109 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.087 -4.523 8.471 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.819 -2.888 10.316 1.00 0.00 H new ATOM 189 N VAL A 15 0.102 -2.889 3.000 1.00 0.00 N ATOM 190 CA VAL A 15 1.052 -3.616 2.091 1.00 0.00 C ATOM 191 C VAL A 15 2.027 -2.614 1.453 1.00 0.00 C ATOM 192 O VAL A 15 3.205 -2.895 1.341 1.00 0.00 O ATOM 193 CB VAL A 15 0.175 -4.311 1.031 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.031 -4.814 -0.138 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.545 -5.507 1.665 1.00 0.00 C ATOM 0 H VAL A 15 -0.883 -3.002 2.759 1.00 0.00 H new ATOM 0 HA VAL A 15 1.658 -4.349 2.624 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.549 -3.587 0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.391 -5.301 -0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.543 -3.972 -0.603 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.768 -5.527 0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.165 -5.998 0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.191 -6.214 2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.174 -5.160 2.485 1.00 0.00 H new ATOM 205 N GLY A 16 1.550 -1.453 1.049 1.00 0.00 N ATOM 206 CA GLY A 16 2.451 -0.428 0.431 1.00 0.00 C ATOM 207 C GLY A 16 3.521 -0.025 1.454 1.00 0.00 C ATOM 208 O GLY A 16 4.694 0.048 1.135 1.00 0.00 O ATOM 0 H GLY A 16 0.572 -1.175 1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.920 -0.831 -0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.875 0.445 0.125 1.00 0.00 H new ATOM 212 N LEU A 17 3.115 0.224 2.683 1.00 0.00 N ATOM 213 CA LEU A 17 4.097 0.611 3.749 1.00 0.00 C ATOM 214 C LEU A 17 5.028 -0.575 4.041 1.00 0.00 C ATOM 215 O LEU A 17 6.223 -0.400 4.179 1.00 0.00 O ATOM 216 CB LEU A 17 3.263 0.970 4.987 1.00 0.00 C ATOM 217 CG LEU A 17 3.867 2.197 5.683 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.822 2.829 6.605 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.085 1.777 6.516 1.00 0.00 C ATOM 0 H LEU A 17 2.144 0.175 2.991 1.00 0.00 H new ATOM 0 HA LEU A 17 4.722 1.452 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.233 1.176 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.236 0.126 5.676 1.00 0.00 H new ATOM 0 HG LEU A 17 4.176 2.919 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.252 3.700 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.956 3.135 6.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.512 2.102 7.356 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.509 2.653 7.007 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.778 1.051 7.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.834 1.328 5.864 1.00 0.00 H new ATOM 231 N VAL A 18 4.486 -1.775 4.125 1.00 0.00 N ATOM 232 CA VAL A 18 5.333 -2.986 4.397 1.00 0.00 C ATOM 233 C VAL A 18 6.376 -3.138 3.277 1.00 0.00 C ATOM 234 O VAL A 18 7.528 -3.429 3.543 1.00 0.00 O ATOM 235 CB VAL A 18 4.363 -4.184 4.432 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.137 -5.509 4.377 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.551 -4.150 5.731 1.00 0.00 C ATOM 0 H VAL A 18 3.490 -1.966 4.016 1.00 0.00 H new ATOM 0 HA VAL A 18 5.879 -2.912 5.338 1.00 0.00 H new ATOM 0 HB VAL A 18 3.702 -4.114 3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.435 -6.342 4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.718 -5.553 3.456 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.808 -5.574 5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.866 -4.997 5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.227 -4.206 6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.982 -3.222 5.780 1.00 0.00 H new ATOM 247 N LEU A 19 5.981 -2.931 2.038 1.00 0.00 N ATOM 248 CA LEU A 19 6.943 -3.049 0.891 1.00 0.00 C ATOM 249 C LEU A 19 8.042 -1.983 1.021 1.00 0.00 C ATOM 250 O LEU A 19 9.200 -2.256 0.765 1.00 0.00 O ATOM 251 CB LEU A 19 6.117 -2.822 -0.382 1.00 0.00 C ATOM 252 CG LEU A 19 6.583 -3.776 -1.487 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.471 -3.942 -2.525 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.830 -3.203 -2.170 1.00 0.00 C ATOM 0 H LEU A 19 5.028 -2.684 1.772 1.00 0.00 H new ATOM 0 HA LEU A 19 7.433 -4.022 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.060 -2.984 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.222 -1.789 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 19 6.820 -4.745 -1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.804 -4.621 -3.310 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.583 -4.352 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.233 -2.972 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.160 -3.883 -2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.592 -2.233 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.626 -3.085 -1.435 1.00 0.00 H new ATOM 266 N LEU A 20 7.682 -0.782 1.427 1.00 0.00 N ATOM 267 CA LEU A 20 8.691 0.316 1.592 1.00 0.00 C ATOM 268 C LEU A 20 9.748 -0.097 2.632 1.00 0.00 C ATOM 269 O LEU A 20 10.915 0.215 2.489 1.00 0.00 O ATOM 270 CB LEU A 20 7.892 1.532 2.078 1.00 0.00 C ATOM 271 CG LEU A 20 8.786 2.779 2.097 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.095 3.920 1.347 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.039 3.207 3.547 1.00 0.00 C ATOM 0 H LEU A 20 6.723 -0.516 1.652 1.00 0.00 H new ATOM 0 HA LEU A 20 9.223 0.534 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.036 1.699 1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.498 1.342 3.077 1.00 0.00 H new ATOM 0 HG LEU A 20 9.735 2.547 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.732 4.804 1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.915 3.620 0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.145 4.149 1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.674 4.093 3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.089 3.435 4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.534 2.398 4.084 1.00 0.00 H new ATOM 285 N THR A 21 9.343 -0.797 3.669 1.00 0.00 N ATOM 286 CA THR A 21 10.311 -1.242 4.721 1.00 0.00 C ATOM 287 C THR A 21 11.034 -2.514 4.249 1.00 0.00 C ATOM 288 O THR A 21 12.242 -2.617 4.366 1.00 0.00 O ATOM 289 CB THR A 21 9.466 -1.526 5.976 1.00 0.00 C ATOM 290 OG1 THR A 21 8.615 -0.416 6.254 1.00 0.00 O ATOM 291 CG2 THR A 21 10.378 -1.780 7.180 1.00 0.00 C ATOM 0 H THR A 21 8.376 -1.080 3.830 1.00 0.00 H new ATOM 0 HA THR A 21 11.074 -0.490 4.925 1.00 0.00 H new ATOM 0 HB THR A 21 8.858 -2.411 5.792 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.839 -0.440 5.655 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.769 -1.980 8.062 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.017 -2.640 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.998 -0.901 7.359 1.00 0.00 H new ATOM 299 N LEU A 22 10.298 -3.470 3.718 1.00 0.00 N ATOM 300 CA LEU A 22 10.921 -4.744 3.227 1.00 0.00 C ATOM 301 C LEU A 22 11.932 -4.448 2.110 1.00 0.00 C ATOM 302 O LEU A 22 13.009 -5.010 2.091 1.00 0.00 O ATOM 303 CB LEU A 22 9.765 -5.607 2.701 1.00 0.00 C ATOM 304 CG LEU A 22 10.092 -7.090 2.899 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.733 -7.516 4.327 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.282 -7.924 1.903 1.00 0.00 C ATOM 0 H LEU A 22 9.286 -3.419 3.604 1.00 0.00 H new ATOM 0 HA LEU A 22 11.465 -5.256 4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.843 -5.355 3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.597 -5.400 1.644 1.00 0.00 H new ATOM 0 HG LEU A 22 11.158 -7.249 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.968 -8.572 4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.307 -6.923 5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.668 -7.357 4.497 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.512 -8.980 2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.218 -7.760 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.538 -7.627 0.886 1.00 0.00 H new ATOM 318 N SER A 23 11.594 -3.571 1.191 1.00 0.00 N ATOM 319 CA SER A 23 12.533 -3.231 0.077 1.00 0.00 C ATOM 320 C SER A 23 13.007 -1.775 0.219 1.00 0.00 C ATOM 321 O SER A 23 12.384 -0.872 -0.312 1.00 0.00 O ATOM 322 CB SER A 23 11.727 -3.432 -1.211 1.00 0.00 C ATOM 323 OG SER A 23 11.722 -4.814 -1.546 1.00 0.00 O ATOM 0 H SER A 23 10.703 -3.075 1.167 1.00 0.00 H new ATOM 0 HA SER A 23 13.428 -3.854 0.081 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.706 -3.074 -1.076 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.164 -2.850 -2.023 1.00 0.00 H new ATOM 0 HG SER A 23 11.206 -4.949 -2.368 1.00 0.00 H new ATOM 329 N PRO A 24 14.100 -1.590 0.935 1.00 0.00 N ATOM 330 CA PRO A 24 14.658 -0.225 1.141 1.00 0.00 C ATOM 331 C PRO A 24 15.339 0.268 -0.149 1.00 0.00 C ATOM 332 O PRO A 24 16.519 0.047 -0.369 1.00 0.00 O ATOM 333 CB PRO A 24 15.663 -0.413 2.280 1.00 0.00 C ATOM 334 CG PRO A 24 16.061 -1.851 2.218 1.00 0.00 C ATOM 335 CD PRO A 24 14.912 -2.613 1.614 1.00 0.00 C ATOM 0 HA PRO A 24 13.904 0.524 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.527 0.240 2.155 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.216 -0.169 3.244 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.961 -1.974 1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.290 -2.229 3.214 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.264 -3.369 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.335 -3.132 2.379 1.00 0.00 H new ATOM 343 N HIS A 25 14.589 0.928 -1.001 1.00 0.00 N ATOM 344 CA HIS A 25 15.157 1.443 -2.288 1.00 0.00 C ATOM 345 C HIS A 25 14.847 2.941 -2.470 1.00 0.00 C ATOM 346 O HIS A 25 14.690 3.412 -3.583 1.00 0.00 O ATOM 347 CB HIS A 25 14.479 0.602 -3.376 1.00 0.00 C ATOM 348 CG HIS A 25 15.494 0.209 -4.414 1.00 0.00 C ATOM 349 ND1 HIS A 25 16.312 -0.900 -4.266 1.00 0.00 N ATOM 350 CD2 HIS A 25 15.837 0.770 -5.620 1.00 0.00 C ATOM 351 CE1 HIS A 25 17.099 -0.971 -5.354 1.00 0.00 C ATOM 352 NE2 HIS A 25 16.850 0.022 -6.212 1.00 0.00 N ATOM 0 H HIS A 25 13.600 1.133 -0.858 1.00 0.00 H new ATOM 0 HA HIS A 25 16.243 1.358 -2.321 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.031 -0.289 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.672 1.170 -3.839 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.389 1.656 -6.044 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.842 -1.738 -5.515 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.305 0.195 -7.109 1.00 0.00 H new ATOM 360 N TYR A 26 14.765 3.691 -1.393 1.00 0.00 N ATOM 361 CA TYR A 26 14.470 5.154 -1.504 1.00 0.00 C ATOM 362 C TYR A 26 15.751 5.958 -1.253 1.00 0.00 C ATOM 363 O TYR A 26 16.044 6.356 -0.138 1.00 0.00 O ATOM 364 CB TYR A 26 13.400 5.444 -0.441 1.00 0.00 C ATOM 365 CG TYR A 26 12.052 4.973 -0.939 1.00 0.00 C ATOM 366 CD1 TYR A 26 11.268 5.815 -1.736 1.00 0.00 C ATOM 367 CD2 TYR A 26 11.586 3.694 -0.603 1.00 0.00 C ATOM 368 CE1 TYR A 26 10.022 5.380 -2.198 1.00 0.00 C ATOM 369 CE2 TYR A 26 10.340 3.260 -1.066 1.00 0.00 C ATOM 370 CZ TYR A 26 9.558 4.103 -1.864 1.00 0.00 C ATOM 371 OH TYR A 26 8.330 3.674 -2.320 1.00 0.00 O ATOM 0 H TYR A 26 14.891 3.349 -0.440 1.00 0.00 H new ATOM 0 HA TYR A 26 14.112 5.435 -2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.652 4.938 0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 26 13.367 6.512 -0.225 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.625 6.801 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.189 3.044 0.013 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.417 6.030 -2.813 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.981 2.275 -0.808 1.00 0.00 H new ATOM 0 HH TYR A 26 8.161 2.764 -1.998 1.00 0.00 H new ATOM 381 N LYS A 27 16.514 6.192 -2.293 1.00 0.00 N ATOM 382 CA LYS A 27 17.791 6.967 -2.160 1.00 0.00 C ATOM 383 C LYS A 27 18.275 7.472 -3.531 1.00 0.00 C ATOM 384 O LYS A 27 17.838 6.944 -4.544 1.00 0.00 O ATOM 385 CB LYS A 27 18.812 5.996 -1.541 1.00 0.00 C ATOM 386 CG LYS A 27 18.925 4.708 -2.374 1.00 0.00 C ATOM 387 CD LYS A 27 20.368 4.515 -2.855 1.00 0.00 C ATOM 388 CE LYS A 27 20.523 5.077 -4.275 1.00 0.00 C ATOM 389 NZ LYS A 27 21.211 6.393 -4.121 1.00 0.00 N ATOM 390 OXT LYS A 27 19.087 8.382 -3.544 1.00 0.00 O ATOM 0 H LYS A 27 16.305 5.876 -3.240 1.00 0.00 H new ATOM 0 HA LYS A 27 17.655 7.851 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.787 6.479 -1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 27 18.513 5.749 -0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.615 3.851 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.252 4.759 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.057 5.019 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.626 3.456 -2.843 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.107 4.402 -4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.552 5.198 -4.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.007 6.990 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.868 6.865 -3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.237 6.242 -4.048 1.00 0.00 H new TER 404 LYS A 27