USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 5 CYS SG : rot 56:sc= -3.43! USER MOD Set 1.2: A 8 CYS SG : rot -179:sc= -3.92! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.21! C(o=-26!,f=-29!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.74! C(o=-29!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-1.6) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.164 11.323 -2.448 1.00 0.00 N ATOM 45 CA PHE A 3 -8.852 10.722 -2.676 1.00 0.00 C ATOM 46 C PHE A 3 -8.887 9.219 -2.400 1.00 0.00 C ATOM 47 O PHE A 3 -9.222 8.790 -1.293 1.00 0.00 O ATOM 48 CB PHE A 3 -7.797 11.398 -1.795 1.00 0.00 C ATOM 49 CG PHE A 3 -6.434 11.477 -2.428 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.089 12.549 -3.234 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.497 10.479 -2.214 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.836 12.623 -3.813 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.244 10.546 -2.788 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.912 11.620 -3.589 1.00 0.00 C ATOM 0 HA PHE A 3 -8.586 10.872 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.133 12.406 -1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.719 10.852 -0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.807 13.336 -3.412 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.751 9.636 -1.589 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.579 13.464 -4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.525 9.760 -2.611 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.932 11.676 -4.040 1.00 0.00 H new ATOM 64 N ALA A 4 -8.539 8.425 -3.414 1.00 0.00 N ATOM 65 CA ALA A 4 -8.527 6.974 -3.292 1.00 0.00 C ATOM 66 C ALA A 4 -7.157 6.399 -3.646 1.00 0.00 C ATOM 67 O ALA A 4 -6.490 6.879 -4.564 1.00 0.00 O ATOM 68 CB ALA A 4 -9.607 6.358 -4.171 1.00 0.00 C ATOM 0 H ALA A 4 -8.261 8.769 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.736 6.723 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.585 5.273 -4.068 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.584 6.732 -3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.427 6.628 -5.212 1.00 0.00 H new ATOM 74 N CYS A 5 -6.744 5.369 -2.905 1.00 0.00 N ATOM 75 CA CYS A 5 -5.453 4.721 -3.128 1.00 0.00 C ATOM 76 C CYS A 5 -5.391 4.063 -4.504 1.00 0.00 C ATOM 77 O CYS A 5 -6.418 3.685 -5.070 1.00 0.00 O ATOM 78 CB CYS A 5 -5.193 3.666 -2.051 1.00 0.00 C ATOM 79 SG CYS A 5 -5.477 4.239 -0.361 1.00 0.00 S ATOM 0 H CYS A 5 -7.288 4.965 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.686 5.494 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.833 2.804 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.162 3.323 -2.137 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.691 4.691 -0.254 1.00 0.00 H new ATOM 85 N PRO A 6 -4.174 3.904 -5.056 1.00 0.00 N ATOM 86 CA PRO A 6 -3.973 3.270 -6.364 1.00 0.00 C ATOM 87 C PRO A 6 -4.357 1.788 -6.356 1.00 0.00 C ATOM 88 O PRO A 6 -4.620 1.203 -7.408 1.00 0.00 O ATOM 89 CB PRO A 6 -2.466 3.427 -6.624 1.00 0.00 C ATOM 90 CG PRO A 6 -1.989 4.434 -5.632 1.00 0.00 C ATOM 91 CD PRO A 6 -2.902 4.315 -4.446 1.00 0.00 C ATOM 0 HA PRO A 6 -4.598 3.727 -7.131 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.946 2.477 -6.499 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.277 3.762 -7.644 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.954 4.242 -5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.023 5.440 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.540 3.578 -3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.996 5.260 -3.911 1.00 0.00 H new ATOM 99 N GLU A 7 -4.381 1.185 -5.162 1.00 0.00 N ATOM 100 CA GLU A 7 -4.724 -0.226 -5.015 1.00 0.00 C ATOM 101 C GLU A 7 -6.192 -0.413 -4.624 1.00 0.00 C ATOM 102 O GLU A 7 -6.910 -1.181 -5.266 1.00 0.00 O ATOM 103 CB GLU A 7 -3.816 -0.884 -3.973 1.00 0.00 C ATOM 104 CG GLU A 7 -2.446 -1.269 -4.512 1.00 0.00 C ATOM 105 CD GLU A 7 -2.112 -2.731 -4.277 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.607 -3.584 -5.043 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.354 -3.022 -3.329 1.00 0.00 O ATOM 0 H GLU A 7 -4.166 1.657 -4.284 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.573 -0.706 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.688 -0.201 -3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.308 -1.776 -3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.409 -1.060 -5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.686 -0.647 -4.039 1.00 0.00 H new ATOM 114 N CYS A 8 -6.635 0.280 -3.567 1.00 0.00 N ATOM 115 CA CYS A 8 -8.020 0.160 -3.110 1.00 0.00 C ATOM 116 C CYS A 8 -8.866 1.369 -3.469 1.00 0.00 C ATOM 117 O CYS A 8 -8.364 2.447 -3.787 1.00 0.00 O ATOM 118 CB CYS A 8 -8.098 -0.082 -1.600 1.00 0.00 C ATOM 119 SG CYS A 8 -7.626 1.332 -0.573 1.00 0.00 S ATOM 0 H CYS A 8 -6.061 0.921 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.426 -0.704 -3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.118 -0.372 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.455 -0.925 -1.349 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.711 1.004 0.682 1.00 0.00 H new ATOM 125 N PRO A 9 -10.185 1.169 -3.408 1.00 0.00 N ATOM 126 CA PRO A 9 -11.182 2.193 -3.710 1.00 0.00 C ATOM 127 C PRO A 9 -11.520 3.087 -2.509 1.00 0.00 C ATOM 128 O PRO A 9 -12.248 4.070 -2.656 1.00 0.00 O ATOM 129 CB PRO A 9 -12.393 1.351 -4.103 1.00 0.00 C ATOM 130 CG PRO A 9 -12.280 0.114 -3.272 1.00 0.00 C ATOM 131 CD PRO A 9 -10.806 -0.110 -3.027 1.00 0.00 C ATOM 0 HA PRO A 9 -10.837 2.891 -4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.325 1.879 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.383 1.116 -5.167 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.816 0.230 -2.330 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.721 -0.740 -3.786 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.607 -0.355 -1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.422 -0.935 -3.627 1.00 0.00 H new ATOM 139 N LYS A 10 -11.002 2.733 -1.324 1.00 0.00 N ATOM 140 CA LYS A 10 -11.258 3.488 -0.095 1.00 0.00 C ATOM 141 C LYS A 10 -11.129 4.993 -0.309 1.00 0.00 C ATOM 142 O LYS A 10 -10.141 5.473 -0.867 1.00 0.00 O ATOM 143 CB LYS A 10 -10.299 3.046 1.014 1.00 0.00 C ATOM 144 CG LYS A 10 -10.825 1.894 1.858 1.00 0.00 C ATOM 145 CD LYS A 10 -10.757 0.572 1.108 1.00 0.00 C ATOM 146 CE LYS A 10 -11.224 -0.588 1.975 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.849 -1.670 1.166 1.00 0.00 N ATOM 0 H LYS A 10 -10.399 1.921 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.285 3.276 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.350 2.752 0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.094 3.896 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.244 1.821 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.856 2.096 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.375 0.629 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.734 0.392 0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.376 -0.992 2.528 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.941 -0.225 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.153 -2.441 1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.674 -1.291 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.157 -2.035 0.480 1.00 0.00 H new ATOM 161 N ARG A 11 -12.139 5.727 0.154 1.00 0.00 N ATOM 162 CA ARG A 11 -12.159 7.182 0.034 1.00 0.00 C ATOM 163 C ARG A 11 -11.737 7.838 1.349 1.00 0.00 C ATOM 164 O ARG A 11 -12.397 7.674 2.379 1.00 0.00 O ATOM 165 CB ARG A 11 -13.554 7.671 -0.382 1.00 0.00 C ATOM 166 CG ARG A 11 -14.661 7.309 0.601 1.00 0.00 C ATOM 167 CD ARG A 11 -15.751 6.475 -0.054 1.00 0.00 C ATOM 168 NE ARG A 11 -15.406 5.053 -0.098 1.00 0.00 N ATOM 169 CZ ARG A 11 -15.018 4.401 -1.200 1.00 0.00 C ATOM 170 NH1 ARG A 11 -14.927 5.031 -2.370 1.00 0.00 N ATOM 171 NH2 ARG A 11 -14.720 3.109 -1.129 1.00 0.00 N ATOM 0 H ARG A 11 -12.958 5.334 0.618 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.446 7.469 -0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.527 8.754 -0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.798 7.251 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.236 6.757 1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.097 8.221 1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.684 6.604 0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.924 6.837 -1.067 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.466 4.523 0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.154 6.023 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.630 4.521 -3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.787 2.618 -0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.424 2.607 -1.966 1.00 0.00 H new ATOM 185 N PHE A 12 -10.631 8.577 1.308 1.00 0.00 N ATOM 186 CA PHE A 12 -10.113 9.258 2.493 1.00 0.00 C ATOM 187 C PHE A 12 -10.452 10.749 2.449 1.00 0.00 C ATOM 188 O PHE A 12 -11.066 11.228 1.493 1.00 0.00 O ATOM 189 CB PHE A 12 -8.592 9.081 2.601 1.00 0.00 C ATOM 190 CG PHE A 12 -8.111 7.648 2.613 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.407 6.778 1.569 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.339 7.176 3.665 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.946 5.473 1.579 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.874 5.873 3.678 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.178 5.020 2.635 1.00 0.00 C ATOM 0 H PHE A 12 -10.075 8.720 0.465 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.585 8.810 3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.122 9.599 1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.249 9.570 3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.005 7.125 0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.098 7.835 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.186 4.809 0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.273 5.523 4.504 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.817 4.002 2.645 1.00 0.00 H new ATOM 205 N MET A 13 -10.045 11.478 3.488 1.00 0.00 N ATOM 206 CA MET A 13 -10.303 12.915 3.572 1.00 0.00 C ATOM 207 C MET A 13 -9.215 13.727 2.861 1.00 0.00 C ATOM 208 O MET A 13 -9.510 14.740 2.226 1.00 0.00 O ATOM 209 CB MET A 13 -10.405 13.352 5.038 1.00 0.00 C ATOM 210 CG MET A 13 -11.116 14.681 5.232 1.00 0.00 C ATOM 211 SD MET A 13 -12.854 14.480 5.673 1.00 0.00 S ATOM 212 CE MET A 13 -13.010 15.668 7.005 1.00 0.00 C ATOM 0 H MET A 13 -9.535 11.096 4.284 1.00 0.00 H new ATOM 0 HA MET A 13 -11.251 13.109 3.069 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.933 12.582 5.601 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.401 13.422 5.457 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.610 15.249 6.013 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.043 15.265 4.315 1.00 0.00 H new ATOM 0 HE1 MET A 13 -14.033 15.660 7.382 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.324 15.404 7.810 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.768 16.664 6.634 1.00 0.00 H new ATOM 222 N ARG A 14 -7.960 13.282 2.977 1.00 0.00 N ATOM 223 CA ARG A 14 -6.835 13.980 2.348 1.00 0.00 C ATOM 224 C ARG A 14 -5.871 13.000 1.685 1.00 0.00 C ATOM 225 O ARG A 14 -5.849 11.818 2.023 1.00 0.00 O ATOM 226 CB ARG A 14 -6.081 14.818 3.386 1.00 0.00 C ATOM 227 CG ARG A 14 -6.879 15.998 3.922 1.00 0.00 C ATOM 228 CD ARG A 14 -7.498 15.683 5.277 1.00 0.00 C ATOM 229 NE ARG A 14 -7.691 16.887 6.089 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.349 16.904 7.252 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.884 15.790 7.744 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.472 18.044 7.925 1.00 0.00 N ATOM 0 H ARG A 14 -7.698 12.445 3.498 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.243 14.635 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.796 14.176 4.219 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.159 15.189 2.939 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.229 16.868 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.665 16.259 3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.458 15.188 5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.857 14.983 5.814 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.300 17.764 5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.794 14.912 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.384 15.814 8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.065 18.902 7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.974 18.060 8.813 1.00 0.00 H new ATOM 246 N SER A 15 -5.072 13.506 0.745 1.00 0.00 N ATOM 247 CA SER A 15 -4.095 12.687 0.031 1.00 0.00 C ATOM 248 C SER A 15 -3.117 12.014 0.996 1.00 0.00 C ATOM 249 O SER A 15 -2.783 10.841 0.830 1.00 0.00 O ATOM 250 CB SER A 15 -3.326 13.543 -0.978 1.00 0.00 C ATOM 251 OG SER A 15 -2.697 14.647 -0.345 1.00 0.00 O ATOM 0 H SER A 15 -5.084 14.485 0.460 1.00 0.00 H new ATOM 0 HA SER A 15 -4.639 11.905 -0.498 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.575 12.932 -1.479 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.009 13.903 -1.748 1.00 0.00 H new ATOM 0 HG SER A 15 -2.212 15.175 -1.013 1.00 0.00 H new ATOM 257 N ASP A 16 -2.665 12.765 2.006 1.00 0.00 N ATOM 258 CA ASP A 16 -1.727 12.237 3.000 1.00 0.00 C ATOM 259 C ASP A 16 -2.345 11.081 3.788 1.00 0.00 C ATOM 260 O ASP A 16 -1.642 10.143 4.168 1.00 0.00 O ATOM 261 CB ASP A 16 -1.257 13.340 3.959 1.00 0.00 C ATOM 262 CG ASP A 16 -2.375 14.276 4.385 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.668 15.233 3.637 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.956 14.053 5.466 1.00 0.00 O ATOM 0 H ASP A 16 -2.933 13.738 2.156 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.860 11.858 2.458 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.819 12.880 4.845 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.469 13.920 3.478 1.00 0.00 H new ATOM 269 N HIS A 17 -3.665 11.139 4.014 1.00 0.00 N ATOM 270 CA HIS A 17 -4.368 10.076 4.736 1.00 0.00 C ATOM 271 C HIS A 17 -4.129 8.723 4.061 1.00 0.00 C ATOM 272 O HIS A 17 -4.129 7.683 4.721 1.00 0.00 O ATOM 273 CB HIS A 17 -5.873 10.361 4.798 1.00 0.00 C ATOM 274 CG HIS A 17 -6.261 11.398 5.807 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.547 11.537 6.283 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.527 12.349 6.433 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.589 12.528 7.154 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.376 13.037 7.263 1.00 0.00 N ATOM 0 H HIS A 17 -4.262 11.907 3.708 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.975 10.044 5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.211 10.684 3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.398 9.433 5.027 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.471 12.532 6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.466 12.865 7.687 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.112 13.816 7.867 1.00 0.00 H new ATOM 287 N LEU A 18 -3.913 8.753 2.742 1.00 0.00 N ATOM 288 CA LEU A 18 -3.656 7.544 1.970 1.00 0.00 C ATOM 289 C LEU A 18 -2.171 7.278 1.885 1.00 0.00 C ATOM 290 O LEU A 18 -1.727 6.179 2.154 1.00 0.00 O ATOM 291 CB LEU A 18 -4.194 7.676 0.555 1.00 0.00 C ATOM 292 CG LEU A 18 -5.684 7.947 0.443 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.986 9.402 0.753 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.162 7.585 -0.945 1.00 0.00 C ATOM 0 H LEU A 18 -3.912 9.610 2.188 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.159 6.721 2.479 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.657 8.482 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.968 6.758 0.012 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.214 7.332 1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.058 9.577 0.668 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.660 9.633 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.457 10.042 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.232 7.780 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.628 8.185 -1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.971 6.528 -1.131 1.00 0.00 H new ATOM 306 N SER A 19 -1.413 8.296 1.482 1.00 0.00 N ATOM 307 CA SER A 19 0.041 8.178 1.338 1.00 0.00 C ATOM 308 C SER A 19 0.664 7.343 2.465 1.00 0.00 C ATOM 309 O SER A 19 1.584 6.558 2.226 1.00 0.00 O ATOM 310 CB SER A 19 0.682 9.569 1.285 1.00 0.00 C ATOM 311 OG SER A 19 2.096 9.484 1.223 1.00 0.00 O ATOM 0 H SER A 19 -1.782 9.218 1.248 1.00 0.00 H new ATOM 0 HA SER A 19 0.238 7.657 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.310 10.110 0.415 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.388 10.141 2.165 1.00 0.00 H new ATOM 0 HG SER A 19 2.477 10.386 1.189 1.00 0.00 H new ATOM 317 N LYS A 20 0.147 7.503 3.683 1.00 0.00 N ATOM 318 CA LYS A 20 0.639 6.749 4.834 1.00 0.00 C ATOM 319 C LYS A 20 -0.056 5.385 4.927 1.00 0.00 C ATOM 320 O LYS A 20 0.542 4.407 5.379 1.00 0.00 O ATOM 321 CB LYS A 20 0.406 7.546 6.121 1.00 0.00 C ATOM 322 CG LYS A 20 1.390 7.220 7.234 1.00 0.00 C ATOM 323 CD LYS A 20 0.777 6.281 8.261 1.00 0.00 C ATOM 324 CE LYS A 20 1.630 6.193 9.518 1.00 0.00 C ATOM 325 NZ LYS A 20 2.761 5.236 9.358 1.00 0.00 N ATOM 0 H LYS A 20 -0.613 8.149 3.897 1.00 0.00 H new ATOM 0 HA LYS A 20 1.708 6.582 4.705 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.469 8.610 5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.606 7.355 6.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.284 6.763 6.809 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.705 8.141 7.724 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.222 6.629 8.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.665 5.288 7.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.022 7.181 9.760 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.008 5.882 10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.317 5.206 10.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.387 4.288 9.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.370 5.546 8.574 1.00 0.00 H new ATOM 339 N HIS A 21 -1.317 5.331 4.487 1.00 0.00 N ATOM 340 CA HIS A 21 -2.100 4.096 4.509 1.00 0.00 C ATOM 341 C HIS A 21 -1.739 3.178 3.332 1.00 0.00 C ATOM 342 O HIS A 21 -1.839 1.964 3.447 1.00 0.00 O ATOM 343 CB HIS A 21 -3.605 4.426 4.499 1.00 0.00 C ATOM 344 CG HIS A 21 -4.468 3.424 3.783 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.483 2.709 4.381 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.459 3.039 2.483 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.048 1.932 3.442 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.463 2.098 2.270 1.00 0.00 N ATOM 0 H HIS A 21 -1.818 6.135 4.109 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.860 3.559 5.427 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.950 4.511 5.529 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.745 5.402 4.035 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.757 2.761 5.362 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.778 3.406 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.873 1.259 3.622 1.00 0.00 H new ATOM 356 N ILE A 22 -1.338 3.755 2.197 1.00 0.00 N ATOM 357 CA ILE A 22 -0.989 2.953 1.021 1.00 0.00 C ATOM 358 C ILE A 22 0.228 2.081 1.276 1.00 0.00 C ATOM 359 O ILE A 22 0.217 0.903 0.953 1.00 0.00 O ATOM 360 CB ILE A 22 -0.754 3.798 -0.257 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.124 5.148 0.070 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.059 3.993 -1.014 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.185 5.394 -0.647 1.00 0.00 C ATOM 0 H ILE A 22 -1.247 4.763 2.067 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.860 2.322 0.843 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.056 3.250 -0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.826 5.940 -0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.043 5.211 1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.875 4.588 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.462 3.022 -1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.776 4.509 -0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.575 6.372 -0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.903 4.623 -0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.021 5.364 -1.724 1.00 0.00 H new ATOM 375 N THR A 23 1.268 2.655 1.853 1.00 0.00 N ATOM 376 CA THR A 23 2.488 1.901 2.143 1.00 0.00 C ATOM 377 C THR A 23 2.191 0.612 2.927 1.00 0.00 C ATOM 378 O THR A 23 2.899 -0.384 2.778 1.00 0.00 O ATOM 379 CB THR A 23 3.489 2.781 2.904 1.00 0.00 C ATOM 380 OG1 THR A 23 4.821 2.397 2.607 1.00 0.00 O ATOM 381 CG2 THR A 23 3.327 2.737 4.411 1.00 0.00 C ATOM 0 H THR A 23 1.299 3.636 2.131 1.00 0.00 H new ATOM 0 HA THR A 23 2.930 1.606 1.191 1.00 0.00 H new ATOM 0 HB THR A 23 3.279 3.797 2.568 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.444 2.970 3.100 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.070 3.384 4.876 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.328 3.080 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.466 1.715 4.762 1.00 0.00 H new ATOM 389 N LEU A 24 1.141 0.639 3.749 1.00 0.00 N ATOM 390 CA LEU A 24 0.747 -0.529 4.546 1.00 0.00 C ATOM 391 C LEU A 24 -0.376 -1.312 3.862 1.00 0.00 C ATOM 392 O LEU A 24 -0.346 -2.543 3.820 1.00 0.00 O ATOM 393 CB LEU A 24 0.298 -0.097 5.946 1.00 0.00 C ATOM 394 CG LEU A 24 -0.778 0.988 5.951 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.164 0.385 6.136 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.496 2.033 7.018 1.00 0.00 C ATOM 0 H LEU A 24 0.546 1.457 3.882 1.00 0.00 H new ATOM 0 HA LEU A 24 1.618 -1.179 4.634 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.079 -0.969 6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.165 0.265 6.498 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.754 1.483 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.910 1.180 6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.371 -0.307 5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.204 -0.150 7.085 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.277 2.793 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.477 1.556 7.998 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.469 2.500 6.823 1.00 0.00 H new ATOM 408 N HIS A 25 -1.367 -0.590 3.327 1.00 0.00 N ATOM 409 CA HIS A 25 -2.496 -1.219 2.645 1.00 0.00 C ATOM 410 C HIS A 25 -2.042 -1.854 1.328 1.00 0.00 C ATOM 411 O HIS A 25 -2.595 -2.870 0.903 1.00 0.00 O ATOM 412 CB HIS A 25 -3.637 -0.202 2.426 1.00 0.00 C ATOM 413 CG HIS A 25 -4.033 0.016 0.997 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.848 1.096 0.191 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.735 -0.901 0.248 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.430 0.847 -1.041 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.951 -0.363 -0.957 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.407 0.429 3.355 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.886 -2.016 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.513 -0.538 2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.336 0.755 2.853 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.054 -1.880 0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.453 1.507 -1.895 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.453 -0.828 -1.713 1.00 0.00 H new ATOM 425 N GLU A 26 -1.014 -1.270 0.704 1.00 0.00 N ATOM 426 CA GLU A 26 -0.476 -1.807 -0.539 1.00 0.00 C ATOM 427 C GLU A 26 0.600 -2.850 -0.237 1.00 0.00 C ATOM 428 O GLU A 26 0.896 -3.701 -1.079 1.00 0.00 O ATOM 429 CB GLU A 26 0.088 -0.685 -1.426 1.00 0.00 C ATOM 430 CG GLU A 26 1.552 -0.345 -1.161 1.00 0.00 C ATOM 431 CD GLU A 26 2.513 -1.167 -2.001 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.453 -1.067 -3.245 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.327 -1.912 -1.413 1.00 0.00 O ATOM 0 H GLU A 26 -0.543 -0.430 1.041 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.287 -2.288 -1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.021 -0.975 -2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.513 0.213 -1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.716 0.714 -1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.771 -0.506 -0.106 1.00 0.00 H new