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 -149:sc= 0 (180deg=-0.0215) USER MOD Single : A 8 SER OG : rot 93:sc= 0.702 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00309 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-2.4) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.560 12.416 13.602 1.00 0.00 N ATOM 2 CA MET A 1 -9.695 10.968 13.942 1.00 0.00 C ATOM 3 C MET A 1 -8.386 10.230 13.627 1.00 0.00 C ATOM 4 O MET A 1 -8.024 10.040 12.478 1.00 0.00 O ATOM 5 CB MET A 1 -10.850 10.440 13.080 1.00 0.00 C ATOM 6 CG MET A 1 -11.524 9.259 13.784 1.00 0.00 C ATOM 7 SD MET A 1 -12.627 9.877 15.080 1.00 0.00 S ATOM 8 CE MET A 1 -12.145 8.708 16.374 1.00 0.00 C ATOM 0 H1 MET A 1 -10.450 12.908 13.818 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.789 12.834 14.161 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.346 12.516 12.589 1.00 0.00 H new ATOM 0 HA MET A 1 -9.898 10.814 15.002 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.577 11.233 12.904 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.475 10.128 12.105 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.088 8.667 13.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.770 8.601 14.217 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.715 8.913 17.280 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.349 7.691 16.040 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.081 8.815 16.583 1.00 0.00 H new ATOM 20 N ASP A 2 -7.682 9.818 14.652 1.00 0.00 N ATOM 21 CA ASP A 2 -6.389 9.085 14.461 1.00 0.00 C ATOM 22 C ASP A 2 -6.652 7.657 13.956 1.00 0.00 C ATOM 23 O ASP A 2 -7.760 7.155 14.032 1.00 0.00 O ATOM 24 CB ASP A 2 -5.715 9.071 15.843 1.00 0.00 C ATOM 25 CG ASP A 2 -6.546 8.255 16.841 1.00 0.00 C ATOM 26 OD1 ASP A 2 -7.558 8.765 17.299 1.00 0.00 O ATOM 27 OD2 ASP A 2 -6.156 7.136 17.129 1.00 0.00 O ATOM 0 H ASP A 2 -7.951 9.960 15.626 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.753 9.564 13.716 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.715 8.646 15.761 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.599 10.092 16.207 1.00 0.00 H new ATOM 32 N ARG A 3 -5.636 7.004 13.440 1.00 0.00 N ATOM 33 CA ARG A 3 -5.807 5.608 12.925 1.00 0.00 C ATOM 34 C ARG A 3 -4.433 4.918 12.807 1.00 0.00 C ATOM 35 O ARG A 3 -3.888 4.508 13.816 1.00 0.00 O ATOM 36 CB ARG A 3 -6.546 5.724 11.572 1.00 0.00 C ATOM 37 CG ARG A 3 -6.054 6.933 10.761 1.00 0.00 C ATOM 38 CD ARG A 3 -6.106 6.609 9.265 1.00 0.00 C ATOM 39 NE ARG A 3 -5.620 7.843 8.583 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.327 8.384 7.627 1.00 0.00 C ATOM 41 NH1 ARG A 3 -6.136 8.012 6.387 1.00 0.00 N ATOM 42 NH2 ARG A 3 -7.221 9.294 7.917 1.00 0.00 N ATOM 0 H ARG A 3 -4.692 7.381 13.354 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.393 4.986 13.601 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.395 4.812 10.995 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.618 5.815 11.749 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.674 7.803 10.976 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.035 7.188 11.052 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.476 5.752 9.025 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.119 6.358 8.951 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.735 8.265 8.863 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.437 7.302 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.686 8.432 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.364 9.578 8.886 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.775 9.719 7.174 1.00 0.00 H new ATOM 56 N GLU A 4 -3.867 4.781 11.617 1.00 0.00 N ATOM 57 CA GLU A 4 -2.529 4.115 11.441 1.00 0.00 C ATOM 58 C GLU A 4 -2.573 2.639 11.884 1.00 0.00 C ATOM 59 O GLU A 4 -1.593 2.101 12.368 1.00 0.00 O ATOM 60 CB GLU A 4 -1.538 4.925 12.289 1.00 0.00 C ATOM 61 CG GLU A 4 -0.266 5.204 11.479 1.00 0.00 C ATOM 62 CD GLU A 4 0.491 6.384 12.096 1.00 0.00 C ATOM 63 OE1 GLU A 4 1.126 6.188 13.120 1.00 0.00 O ATOM 64 OE2 GLU A 4 0.425 7.464 11.532 1.00 0.00 O ATOM 0 H GLU A 4 -4.288 5.110 10.748 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.231 4.101 10.393 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.995 5.864 12.600 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.289 4.376 13.197 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.370 4.319 11.466 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.524 5.427 10.444 1.00 0.00 H new ATOM 71 N MET A 5 -3.702 1.983 11.709 1.00 0.00 N ATOM 72 CA MET A 5 -3.833 0.539 12.103 1.00 0.00 C ATOM 73 C MET A 5 -5.132 -0.072 11.545 1.00 0.00 C ATOM 74 O MET A 5 -5.111 -1.161 11.005 1.00 0.00 O ATOM 75 CB MET A 5 -3.802 0.481 13.644 1.00 0.00 C ATOM 76 CG MET A 5 -4.855 1.403 14.274 1.00 0.00 C ATOM 77 SD MET A 5 -4.282 1.950 15.904 1.00 0.00 S ATOM 78 CE MET A 5 -4.526 0.388 16.786 1.00 0.00 C ATOM 0 H MET A 5 -4.545 2.392 11.306 1.00 0.00 H new ATOM 0 HA MET A 5 -3.014 -0.047 11.686 1.00 0.00 H new ATOM 0 HB2 MET A 5 -3.974 -0.544 13.972 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.811 0.767 13.998 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.031 2.265 13.630 1.00 0.00 H new ATOM 0 HG3 MET A 5 -5.805 0.877 14.368 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.771 0.593 17.828 1.00 0.00 H new ATOM 0 HE2 MET A 5 -5.342 -0.167 16.324 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.612 -0.204 16.738 1.00 0.00 H new ATOM 88 N ALA A 6 -6.250 0.611 11.669 1.00 0.00 N ATOM 89 CA ALA A 6 -7.545 0.070 11.146 1.00 0.00 C ATOM 90 C ALA A 6 -7.774 0.546 9.705 1.00 0.00 C ATOM 91 O ALA A 6 -7.999 -0.254 8.818 1.00 0.00 O ATOM 92 CB ALA A 6 -8.629 0.618 12.081 1.00 0.00 C ATOM 0 H ALA A 6 -6.318 1.526 12.114 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.554 -1.020 11.125 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.606 0.260 11.755 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.438 0.277 13.098 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.615 1.708 12.055 1.00 0.00 H new ATOM 98 N ALA A 7 -7.709 1.841 9.473 1.00 0.00 N ATOM 99 CA ALA A 7 -7.916 2.388 8.090 1.00 0.00 C ATOM 100 C ALA A 7 -6.806 1.909 7.144 1.00 0.00 C ATOM 101 O ALA A 7 -7.049 1.694 5.972 1.00 0.00 O ATOM 102 CB ALA A 7 -7.876 3.910 8.237 1.00 0.00 C ATOM 0 H ALA A 7 -7.520 2.545 10.187 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.860 2.049 7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.021 4.374 7.261 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.669 4.231 8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.910 4.211 8.642 1.00 0.00 H new ATOM 108 N SER A 8 -5.601 1.734 7.641 1.00 0.00 N ATOM 109 CA SER A 8 -4.471 1.259 6.778 1.00 0.00 C ATOM 110 C SER A 8 -4.586 -0.244 6.489 1.00 0.00 C ATOM 111 O SER A 8 -4.003 -0.722 5.533 1.00 0.00 O ATOM 112 CB SER A 8 -3.188 1.565 7.561 1.00 0.00 C ATOM 113 OG SER A 8 -3.245 0.928 8.832 1.00 0.00 O ATOM 0 H SER A 8 -5.352 1.902 8.616 1.00 0.00 H new ATOM 0 HA SER A 8 -4.479 1.758 5.809 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.318 1.215 7.006 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.074 2.642 7.687 1.00 0.00 H new ATOM 0 HG SER A 8 -2.814 0.050 8.777 1.00 0.00 H new ATOM 119 N ALA A 9 -5.324 -0.992 7.284 1.00 0.00 N ATOM 120 CA ALA A 9 -5.466 -2.463 7.034 1.00 0.00 C ATOM 121 C ALA A 9 -6.482 -2.732 5.904 1.00 0.00 C ATOM 122 O ALA A 9 -7.355 -3.573 6.031 1.00 0.00 O ATOM 123 CB ALA A 9 -5.943 -3.050 8.367 1.00 0.00 C ATOM 0 H ALA A 9 -5.834 -0.643 8.096 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.530 -2.917 6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.071 -4.128 8.265 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.203 -2.844 9.141 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.894 -2.596 8.645 1.00 0.00 H new ATOM 129 N GLY A 10 -6.369 -2.027 4.800 1.00 0.00 N ATOM 130 CA GLY A 10 -7.304 -2.225 3.652 1.00 0.00 C ATOM 131 C GLY A 10 -6.661 -3.105 2.567 1.00 0.00 C ATOM 132 O GLY A 10 -7.286 -3.379 1.561 1.00 0.00 O ATOM 0 H GLY A 10 -5.656 -1.313 4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.225 -2.689 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.576 -1.258 3.228 1.00 0.00 H new ATOM 136 N GLY A 11 -5.432 -3.548 2.746 1.00 0.00 N ATOM 137 CA GLY A 11 -4.773 -4.407 1.711 1.00 0.00 C ATOM 138 C GLY A 11 -3.948 -3.566 0.721 1.00 0.00 C ATOM 139 O GLY A 11 -3.257 -4.117 -0.115 1.00 0.00 O ATOM 0 H GLY A 11 -4.860 -3.349 3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.125 -5.135 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.532 -4.970 1.167 1.00 0.00 H new ATOM 143 N ALA A 12 -4.000 -2.253 0.801 1.00 0.00 N ATOM 144 CA ALA A 12 -3.209 -1.394 -0.136 1.00 0.00 C ATOM 145 C ALA A 12 -2.291 -0.480 0.682 1.00 0.00 C ATOM 146 O ALA A 12 -1.105 -0.392 0.426 1.00 0.00 O ATOM 147 CB ALA A 12 -4.242 -0.580 -0.923 1.00 0.00 C ATOM 0 H ALA A 12 -4.561 -1.740 1.481 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.579 -1.973 -0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.729 0.072 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.901 -1.257 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.831 0.024 -0.233 1.00 0.00 H new ATOM 153 N VAL A 13 -2.841 0.190 1.670 1.00 0.00 N ATOM 154 CA VAL A 13 -2.034 1.106 2.539 1.00 0.00 C ATOM 155 C VAL A 13 -1.029 0.278 3.355 1.00 0.00 C ATOM 156 O VAL A 13 0.155 0.560 3.347 1.00 0.00 O ATOM 157 CB VAL A 13 -3.055 1.811 3.452 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.336 2.727 4.447 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.012 2.660 2.608 1.00 0.00 C ATOM 0 H VAL A 13 -3.830 0.139 1.913 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.459 1.834 1.967 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.613 1.048 3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.070 3.218 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.658 2.135 5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.767 3.480 3.902 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.731 3.155 3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.444 3.410 2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.543 2.019 1.904 1.00 0.00 H new ATOM 169 N PHE A 14 -1.492 -0.738 4.054 1.00 0.00 N ATOM 170 CA PHE A 14 -0.567 -1.592 4.873 1.00 0.00 C ATOM 171 C PHE A 14 0.396 -2.364 3.963 1.00 0.00 C ATOM 172 O PHE A 14 1.589 -2.382 4.202 1.00 0.00 O ATOM 173 CB PHE A 14 -1.457 -2.570 5.653 1.00 0.00 C ATOM 174 CG PHE A 14 -1.052 -2.568 7.108 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.172 -3.132 7.495 1.00 0.00 C ATOM 176 CD2 PHE A 14 -1.897 -2.002 8.070 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.548 -3.129 8.843 1.00 0.00 C ATOM 178 CE2 PHE A 14 -1.521 -2.000 9.418 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.299 -2.564 9.804 1.00 0.00 C ATOM 0 H PHE A 14 -2.474 -1.012 4.092 1.00 0.00 H new ATOM 0 HA PHE A 14 0.038 -0.983 5.545 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.504 -2.283 5.555 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.362 -3.574 5.239 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.824 -3.569 6.753 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.839 -1.567 7.772 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.491 -3.562 9.142 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.173 -1.564 10.160 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.009 -2.563 10.844 1.00 0.00 H new ATOM 189 N VAL A 15 -0.116 -2.992 2.926 1.00 0.00 N ATOM 190 CA VAL A 15 0.757 -3.768 1.981 1.00 0.00 C ATOM 191 C VAL A 15 1.819 -2.839 1.365 1.00 0.00 C ATOM 192 O VAL A 15 2.961 -3.228 1.196 1.00 0.00 O ATOM 193 CB VAL A 15 -0.199 -4.337 0.914 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.592 -4.969 -0.238 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.089 -5.412 1.548 1.00 0.00 C ATOM 0 H VAL A 15 -1.109 -3.000 2.693 1.00 0.00 H new ATOM 0 HA VAL A 15 1.304 -4.570 2.476 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.808 -3.521 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.101 -5.365 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.227 -4.214 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.212 -5.778 0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.766 -5.815 0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.466 -6.214 1.942 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.670 -4.972 2.359 1.00 0.00 H new ATOM 205 N GLY A 16 1.449 -1.617 1.041 1.00 0.00 N ATOM 206 CA GLY A 16 2.420 -0.647 0.447 1.00 0.00 C ATOM 207 C GLY A 16 3.488 -0.280 1.487 1.00 0.00 C ATOM 208 O GLY A 16 4.660 -0.220 1.169 1.00 0.00 O ATOM 0 H GLY A 16 0.505 -1.251 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.891 -1.083 -0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.896 0.250 0.117 1.00 0.00 H new ATOM 212 N LEU A 17 3.084 -0.040 2.719 1.00 0.00 N ATOM 213 CA LEU A 17 4.056 0.322 3.809 1.00 0.00 C ATOM 214 C LEU A 17 5.027 -0.840 4.076 1.00 0.00 C ATOM 215 O LEU A 17 6.214 -0.621 4.225 1.00 0.00 O ATOM 216 CB LEU A 17 3.188 0.607 5.044 1.00 0.00 C ATOM 217 CG LEU A 17 4.059 1.097 6.210 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.422 2.335 6.845 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.176 -0.008 7.265 1.00 0.00 C ATOM 0 H LEU A 17 2.110 -0.080 3.018 1.00 0.00 H new ATOM 0 HA LEU A 17 4.670 1.181 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.437 1.359 4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.653 -0.296 5.336 1.00 0.00 H new ATOM 0 HG LEU A 17 5.050 1.350 5.834 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.043 2.680 7.672 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.340 3.125 6.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.429 2.083 7.217 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.795 0.342 8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.184 -0.262 7.637 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.633 -0.891 6.818 1.00 0.00 H new ATOM 231 N VAL A 18 4.538 -2.063 4.130 1.00 0.00 N ATOM 232 CA VAL A 18 5.445 -3.237 4.379 1.00 0.00 C ATOM 233 C VAL A 18 6.494 -3.307 3.254 1.00 0.00 C ATOM 234 O VAL A 18 7.666 -3.527 3.503 1.00 0.00 O ATOM 235 CB VAL A 18 4.534 -4.480 4.392 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.374 -5.756 4.504 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.583 -4.419 5.594 1.00 0.00 C ATOM 0 H VAL A 18 3.552 -2.298 4.013 1.00 0.00 H new ATOM 0 HA VAL A 18 5.989 -3.161 5.321 1.00 0.00 H new ATOM 0 HB VAL A 18 3.965 -4.495 3.463 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.716 -6.625 4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.052 -5.821 3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.953 -5.731 5.427 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.942 -5.301 5.596 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.163 -4.390 6.516 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.966 -3.523 5.525 1.00 0.00 H new ATOM 247 N LEU A 19 6.073 -3.104 2.024 1.00 0.00 N ATOM 248 CA LEU A 19 7.023 -3.134 0.867 1.00 0.00 C ATOM 249 C LEU A 19 8.011 -1.962 1.001 1.00 0.00 C ATOM 250 O LEU A 19 9.189 -2.099 0.727 1.00 0.00 O ATOM 251 CB LEU A 19 6.144 -2.977 -0.382 1.00 0.00 C ATOM 252 CG LEU A 19 6.877 -3.509 -1.616 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.786 -5.038 -1.652 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.229 -2.935 -2.877 1.00 0.00 C ATOM 0 H LEU A 19 5.102 -2.917 1.773 1.00 0.00 H new ATOM 0 HA LEU A 19 7.609 -4.052 0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.207 -3.517 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.889 -1.927 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 19 7.924 -3.210 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.309 -5.413 -2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.245 -5.451 -0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.739 -5.339 -1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.749 -3.312 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.182 -3.236 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.293 -1.847 -2.856 1.00 0.00 H new ATOM 266 N LEU A 20 7.519 -0.819 1.434 1.00 0.00 N ATOM 267 CA LEU A 20 8.381 0.393 1.619 1.00 0.00 C ATOM 268 C LEU A 20 9.524 0.069 2.596 1.00 0.00 C ATOM 269 O LEU A 20 10.682 0.281 2.289 1.00 0.00 O ATOM 270 CB LEU A 20 7.436 1.465 2.199 1.00 0.00 C ATOM 271 CG LEU A 20 7.195 2.601 1.195 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.505 3.337 0.902 1.00 0.00 C ATOM 273 CD2 LEU A 20 6.614 2.043 -0.112 1.00 0.00 C ATOM 0 H LEU A 20 6.537 -0.676 1.670 1.00 0.00 H new ATOM 0 HA LEU A 20 8.845 0.731 0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.484 1.007 2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.864 1.872 3.115 1.00 0.00 H new ATOM 0 HG LEU A 20 6.482 3.301 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.320 4.140 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.901 3.757 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.229 2.638 0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.448 2.860 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.314 1.328 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.667 1.544 0.094 1.00 0.00 H new ATOM 285 N THR A 21 9.195 -0.450 3.760 1.00 0.00 N ATOM 286 CA THR A 21 10.236 -0.813 4.782 1.00 0.00 C ATOM 287 C THR A 21 11.188 -1.886 4.220 1.00 0.00 C ATOM 288 O THR A 21 12.366 -1.892 4.529 1.00 0.00 O ATOM 289 CB THR A 21 9.449 -1.346 5.993 1.00 0.00 C ATOM 290 OG1 THR A 21 8.431 -0.417 6.358 1.00 0.00 O ATOM 291 CG2 THR A 21 10.389 -1.556 7.184 1.00 0.00 C ATOM 0 H THR A 21 8.235 -0.640 4.049 1.00 0.00 H new ATOM 0 HA THR A 21 10.859 0.039 5.056 1.00 0.00 H new ATOM 0 HB THR A 21 8.994 -2.298 5.720 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.933 -0.763 7.128 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.821 -1.933 8.034 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.161 -2.277 6.915 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.855 -0.608 7.451 1.00 0.00 H new ATOM 299 N LEU A 22 10.681 -2.781 3.397 1.00 0.00 N ATOM 300 CA LEU A 22 11.537 -3.858 2.794 1.00 0.00 C ATOM 301 C LEU A 22 12.592 -3.227 1.874 1.00 0.00 C ATOM 302 O LEU A 22 13.730 -3.660 1.843 1.00 0.00 O ATOM 303 CB LEU A 22 10.582 -4.748 1.984 1.00 0.00 C ATOM 304 CG LEU A 22 10.501 -6.148 2.604 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.783 -6.086 3.956 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.721 -7.069 1.662 1.00 0.00 C ATOM 0 H LEU A 22 9.701 -2.810 3.116 1.00 0.00 H new ATOM 0 HA LEU A 22 12.066 -4.433 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.590 -4.297 1.957 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.928 -4.819 0.953 1.00 0.00 H new ATOM 0 HG LEU A 22 11.510 -6.532 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.731 -7.086 4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.332 -5.428 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.774 -5.699 3.815 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.660 -8.067 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.716 -6.674 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.232 -7.123 0.701 1.00 0.00 H new ATOM 318 N SER A 23 12.216 -2.207 1.132 1.00 0.00 N ATOM 319 CA SER A 23 13.183 -1.530 0.213 1.00 0.00 C ATOM 320 C SER A 23 14.180 -0.687 1.027 1.00 0.00 C ATOM 321 O SER A 23 13.890 -0.315 2.150 1.00 0.00 O ATOM 322 CB SER A 23 12.333 -0.638 -0.697 1.00 0.00 C ATOM 323 OG SER A 23 11.714 -1.446 -1.691 1.00 0.00 O ATOM 0 H SER A 23 11.274 -1.815 1.126 1.00 0.00 H new ATOM 0 HA SER A 23 13.767 -2.245 -0.367 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.576 -0.116 -0.112 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.956 0.124 -1.166 1.00 0.00 H new ATOM 0 HG SER A 23 11.167 -0.882 -2.277 1.00 0.00 H new ATOM 329 N PRO A 24 15.325 -0.415 0.436 1.00 0.00 N ATOM 330 CA PRO A 24 16.378 0.389 1.123 1.00 0.00 C ATOM 331 C PRO A 24 15.952 1.860 1.278 1.00 0.00 C ATOM 332 O PRO A 24 16.165 2.676 0.395 1.00 0.00 O ATOM 333 CB PRO A 24 17.596 0.244 0.209 1.00 0.00 C ATOM 334 CG PRO A 24 17.031 -0.060 -1.139 1.00 0.00 C ATOM 335 CD PRO A 24 15.754 -0.822 -0.914 1.00 0.00 C ATOM 0 HA PRO A 24 16.576 0.047 2.139 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.188 1.159 0.192 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.254 -0.555 0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.840 0.858 -1.694 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.734 -0.649 -1.729 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.003 -0.571 -1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.916 -1.898 -0.973 1.00 0.00 H new ATOM 343 N HIS A 25 15.355 2.193 2.402 1.00 0.00 N ATOM 344 CA HIS A 25 14.903 3.604 2.658 1.00 0.00 C ATOM 345 C HIS A 25 16.086 4.585 2.557 1.00 0.00 C ATOM 346 O HIS A 25 15.957 5.657 1.992 1.00 0.00 O ATOM 347 CB HIS A 25 14.337 3.609 4.084 1.00 0.00 C ATOM 348 CG HIS A 25 12.859 3.332 4.054 1.00 0.00 C ATOM 349 ND1 HIS A 25 11.934 4.286 3.661 1.00 0.00 N ATOM 350 CD2 HIS A 25 12.131 2.213 4.372 1.00 0.00 C ATOM 351 CE1 HIS A 25 10.715 3.730 3.754 1.00 0.00 C ATOM 352 NE2 HIS A 25 10.775 2.468 4.182 1.00 0.00 N ATOM 0 H HIS A 25 15.159 1.541 3.161 1.00 0.00 H new ATOM 0 HA HIS A 25 14.162 3.920 1.924 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.844 2.856 4.687 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.525 4.574 4.555 1.00 0.00 H new ATOM 0 HD1 HIS A 25 12.141 5.237 3.357 1.00 0.00 H new ATOM 0 HD2 HIS A 25 12.546 1.278 4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.796 4.243 3.511 1.00 0.00 H new ATOM 360 N TYR A 26 17.230 4.226 3.097 1.00 0.00 N ATOM 361 CA TYR A 26 18.422 5.128 3.033 1.00 0.00 C ATOM 362 C TYR A 26 19.323 4.711 1.864 1.00 0.00 C ATOM 363 O TYR A 26 19.991 3.693 1.915 1.00 0.00 O ATOM 364 CB TYR A 26 19.143 4.967 4.378 1.00 0.00 C ATOM 365 CG TYR A 26 18.503 5.872 5.406 1.00 0.00 C ATOM 366 CD1 TYR A 26 17.418 5.416 6.163 1.00 0.00 C ATOM 367 CD2 TYR A 26 18.998 7.169 5.601 1.00 0.00 C ATOM 368 CE1 TYR A 26 16.825 6.255 7.113 1.00 0.00 C ATOM 369 CE2 TYR A 26 18.404 8.008 6.551 1.00 0.00 C ATOM 370 CZ TYR A 26 17.318 7.551 7.307 1.00 0.00 C ATOM 371 OH TYR A 26 16.733 8.378 8.244 1.00 0.00 O ATOM 0 H TYR A 26 17.387 3.342 3.581 1.00 0.00 H new ATOM 0 HA TYR A 26 18.145 6.169 2.866 1.00 0.00 H new ATOM 0 HB2 TYR A 26 19.091 3.930 4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 26 20.199 5.214 4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.038 4.416 6.014 1.00 0.00 H new ATOM 0 HD2 TYR A 26 19.837 7.521 5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 26 15.987 5.903 7.696 1.00 0.00 H new ATOM 0 HE2 TYR A 26 18.784 9.008 6.701 1.00 0.00 H new ATOM 0 HH TYR A 26 17.196 9.241 8.253 1.00 0.00 H new ATOM 381 N LYS A 27 19.338 5.498 0.814 1.00 0.00 N ATOM 382 CA LYS A 27 20.185 5.178 -0.383 1.00 0.00 C ATOM 383 C LYS A 27 20.733 6.463 -1.028 1.00 0.00 C ATOM 384 O LYS A 27 21.884 6.445 -1.435 1.00 0.00 O ATOM 385 CB LYS A 27 19.277 4.402 -1.356 1.00 0.00 C ATOM 386 CG LYS A 27 17.981 5.174 -1.657 1.00 0.00 C ATOM 387 CD LYS A 27 17.919 5.524 -3.148 1.00 0.00 C ATOM 388 CE LYS A 27 16.918 6.665 -3.374 1.00 0.00 C ATOM 389 NZ LYS A 27 16.450 6.526 -4.787 1.00 0.00 N ATOM 390 OXT LYS A 27 20.004 7.443 -1.107 1.00 0.00 O ATOM 0 H LYS A 27 18.794 6.357 0.733 1.00 0.00 H new ATOM 0 HA LYS A 27 21.056 4.583 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.814 4.215 -2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.031 3.430 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.116 4.572 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.942 6.084 -1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.907 5.819 -3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 27 17.622 4.648 -3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.083 6.595 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.388 7.635 -3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.764 7.278 -5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.263 6.605 -5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.997 5.598 -4.913 1.00 0.00 H new TER 404 LYS A 27