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 66:sc= -4.19! USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -2.42 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.6! C(o=-27!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.4! C(o=-31!,f=-27!) 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= -1.64 X(o=-1.6,f=-1.5) 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 79:sc= 0.0213 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.181 11.180 -2.520 1.00 0.00 N ATOM 45 CA PHE A 3 -8.847 10.625 -2.733 1.00 0.00 C ATOM 46 C PHE A 3 -8.828 9.133 -2.413 1.00 0.00 C ATOM 47 O PHE A 3 -9.004 8.735 -1.260 1.00 0.00 O ATOM 48 CB PHE A 3 -7.819 11.367 -1.871 1.00 0.00 C ATOM 49 CG PHE A 3 -6.453 11.461 -2.498 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.512 10.466 -2.293 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.110 12.547 -3.287 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.255 10.548 -2.859 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.855 12.637 -3.858 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.925 11.636 -3.644 1.00 0.00 C ATOM 0 HA PHE A 3 -8.583 10.755 -3.783 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.186 12.373 -1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.733 10.861 -0.909 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.765 9.613 -1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.832 13.332 -3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.532 9.764 -2.689 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.600 13.489 -4.471 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.943 11.705 -4.089 1.00 0.00 H new ATOM 64 N ALA A 4 -8.623 8.310 -3.443 1.00 0.00 N ATOM 65 CA ALA A 4 -8.587 6.866 -3.279 1.00 0.00 C ATOM 66 C ALA A 4 -7.206 6.302 -3.603 1.00 0.00 C ATOM 67 O ALA A 4 -6.531 6.777 -4.519 1.00 0.00 O ATOM 68 CB ALA A 4 -9.648 6.205 -4.148 1.00 0.00 C ATOM 0 H ALA A 4 -8.479 8.627 -4.402 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.801 6.645 -2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.607 5.124 -4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.634 6.570 -3.859 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.464 6.447 -5.195 1.00 0.00 H new ATOM 74 N CYS A 5 -6.792 5.289 -2.841 1.00 0.00 N ATOM 75 CA CYS A 5 -5.491 4.653 -3.034 1.00 0.00 C ATOM 76 C CYS A 5 -5.397 3.993 -4.409 1.00 0.00 C ATOM 77 O CYS A 5 -6.411 3.618 -4.999 1.00 0.00 O ATOM 78 CB CYS A 5 -5.247 3.605 -1.946 1.00 0.00 C ATOM 79 SG CYS A 5 -5.423 4.231 -0.260 1.00 0.00 S ATOM 0 H CYS A 5 -7.343 4.891 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.728 5.429 -2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.944 2.780 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.243 3.199 -2.068 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.659 4.577 -0.052 1.00 0.00 H new ATOM 85 N PRO A 6 -4.168 3.832 -4.931 1.00 0.00 N ATOM 86 CA PRO A 6 -3.937 3.201 -6.237 1.00 0.00 C ATOM 87 C PRO A 6 -4.392 1.741 -6.265 1.00 0.00 C ATOM 88 O PRO A 6 -4.652 1.186 -7.334 1.00 0.00 O ATOM 89 CB PRO A 6 -2.416 3.286 -6.424 1.00 0.00 C ATOM 90 CG PRO A 6 -1.955 4.314 -5.448 1.00 0.00 C ATOM 91 CD PRO A 6 -2.908 4.242 -4.293 1.00 0.00 C ATOM 0 HA PRO A 6 -4.502 3.696 -7.027 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.942 2.323 -6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.161 3.571 -7.445 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.933 4.115 -5.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.959 5.308 -5.896 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.581 3.521 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.005 5.203 -3.789 1.00 0.00 H new ATOM 99 N GLU A 7 -4.478 1.121 -5.084 1.00 0.00 N ATOM 100 CA GLU A 7 -4.890 -0.276 -4.975 1.00 0.00 C ATOM 101 C GLU A 7 -6.364 -0.409 -4.583 1.00 0.00 C ATOM 102 O GLU A 7 -7.114 -1.135 -5.239 1.00 0.00 O ATOM 103 CB GLU A 7 -4.009 -1.005 -3.957 1.00 0.00 C ATOM 104 CG GLU A 7 -4.173 -2.517 -3.976 1.00 0.00 C ATOM 105 CD GLU A 7 -4.064 -3.134 -2.595 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.929 -3.419 -2.159 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.115 -3.330 -1.948 1.00 0.00 O ATOM 0 H GLU A 7 -4.267 1.567 -4.191 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.768 -0.733 -5.957 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.965 -0.759 -4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.242 -0.636 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.143 -2.768 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.414 -2.953 -4.625 1.00 0.00 H new ATOM 114 N CYS A 8 -6.780 0.273 -3.509 1.00 0.00 N ATOM 115 CA CYS A 8 -8.170 0.189 -3.052 1.00 0.00 C ATOM 116 C CYS A 8 -9.003 1.389 -3.465 1.00 0.00 C ATOM 117 O CYS A 8 -8.490 2.459 -3.789 1.00 0.00 O ATOM 118 CB CYS A 8 -8.265 0.010 -1.533 1.00 0.00 C ATOM 119 SG CYS A 8 -7.677 1.417 -0.555 1.00 0.00 S ATOM 0 H CYS A 8 -6.183 0.881 -2.948 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.578 -0.694 -3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.305 -0.186 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.693 -0.874 -1.250 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.807 1.150 0.711 1.00 0.00 H new ATOM 125 N PRO A 9 -10.326 1.189 -3.440 1.00 0.00 N ATOM 126 CA PRO A 9 -11.311 2.207 -3.794 1.00 0.00 C ATOM 127 C PRO A 9 -11.695 3.115 -2.617 1.00 0.00 C ATOM 128 O PRO A 9 -12.444 4.077 -2.793 1.00 0.00 O ATOM 129 CB PRO A 9 -12.505 1.356 -4.220 1.00 0.00 C ATOM 130 CG PRO A 9 -12.425 0.135 -3.361 1.00 0.00 C ATOM 131 CD PRO A 9 -10.962 -0.081 -3.050 1.00 0.00 C ATOM 0 HA PRO A 9 -10.940 2.896 -4.553 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.445 1.887 -4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.452 1.100 -5.278 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.000 0.268 -2.445 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.843 -0.729 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.806 -0.298 -1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.554 -0.921 -3.612 1.00 0.00 H new ATOM 139 N LYS A 10 -11.188 2.800 -1.419 1.00 0.00 N ATOM 140 CA LYS A 10 -11.486 3.578 -0.218 1.00 0.00 C ATOM 141 C LYS A 10 -11.147 5.053 -0.405 1.00 0.00 C ATOM 142 O LYS A 10 -10.028 5.403 -0.786 1.00 0.00 O ATOM 143 CB LYS A 10 -10.721 3.020 0.986 1.00 0.00 C ATOM 144 CG LYS A 10 -11.615 2.354 2.020 1.00 0.00 C ATOM 145 CD LYS A 10 -12.148 1.017 1.524 1.00 0.00 C ATOM 146 CE LYS A 10 -11.159 -0.110 1.778 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.272 -0.652 3.162 1.00 0.00 N ATOM 0 H LYS A 10 -10.567 2.007 -1.259 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.557 3.496 -0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.985 2.297 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.170 3.830 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.055 2.203 2.943 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.450 3.013 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.091 0.793 2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.359 1.082 0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.331 -0.912 1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.145 0.254 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.580 -1.418 3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.083 0.106 3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.232 -1.023 3.312 1.00 0.00 H new ATOM 161 N ARG A 11 -12.124 5.911 -0.122 1.00 0.00 N ATOM 162 CA ARG A 11 -11.945 7.354 -0.243 1.00 0.00 C ATOM 163 C ARG A 11 -11.629 7.966 1.120 1.00 0.00 C ATOM 164 O ARG A 11 -12.427 7.873 2.055 1.00 0.00 O ATOM 165 CB ARG A 11 -13.195 8.009 -0.846 1.00 0.00 C ATOM 166 CG ARG A 11 -14.463 7.794 -0.032 1.00 0.00 C ATOM 167 CD ARG A 11 -15.616 7.323 -0.905 1.00 0.00 C ATOM 168 NE ARG A 11 -16.426 6.302 -0.241 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.161 4.992 -0.276 1.00 0.00 C ATOM 170 NH1 ARG A 11 -15.102 4.529 -0.936 1.00 0.00 N ATOM 171 NH2 ARG A 11 -16.962 4.140 0.356 1.00 0.00 N ATOM 0 H ARG A 11 -13.052 5.629 0.194 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.105 7.540 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.018 9.080 -0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.350 7.615 -1.851 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.274 7.058 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.739 8.724 0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.246 8.174 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.223 6.922 -1.839 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.246 6.609 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.482 5.176 -1.423 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.911 3.527 -0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.775 4.486 0.865 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.764 3.140 0.332 1.00 0.00 H new ATOM 185 N PHE A 12 -10.459 8.586 1.222 1.00 0.00 N ATOM 186 CA PHE A 12 -10.025 9.214 2.467 1.00 0.00 C ATOM 187 C PHE A 12 -10.372 10.704 2.461 1.00 0.00 C ATOM 188 O PHE A 12 -10.976 11.205 1.509 1.00 0.00 O ATOM 189 CB PHE A 12 -8.513 9.037 2.667 1.00 0.00 C ATOM 190 CG PHE A 12 -8.026 7.605 2.696 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.336 6.713 1.677 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.232 7.160 3.742 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.866 5.411 1.706 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.757 5.862 3.774 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.076 4.985 2.755 1.00 0.00 C ATOM 0 H PHE A 12 -9.791 8.668 0.455 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.548 8.728 3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.994 9.564 1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.228 9.519 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.951 7.039 0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.981 7.838 4.544 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.117 4.728 0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.137 5.534 4.595 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.709 3.970 2.779 1.00 0.00 H new ATOM 205 N MET A 13 -9.984 11.407 3.525 1.00 0.00 N ATOM 206 CA MET A 13 -10.251 12.841 3.637 1.00 0.00 C ATOM 207 C MET A 13 -9.201 13.664 2.887 1.00 0.00 C ATOM 208 O MET A 13 -9.536 14.647 2.224 1.00 0.00 O ATOM 209 CB MET A 13 -10.287 13.263 5.109 1.00 0.00 C ATOM 210 CG MET A 13 -11.428 14.210 5.445 1.00 0.00 C ATOM 211 SD MET A 13 -10.857 15.756 6.176 1.00 0.00 S ATOM 212 CE MET A 13 -12.405 16.640 6.356 1.00 0.00 C ATOM 0 H MET A 13 -9.485 11.008 4.320 1.00 0.00 H new ATOM 0 HA MET A 13 -11.223 13.033 3.183 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.371 12.372 5.731 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.342 13.742 5.364 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.992 14.428 4.538 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.112 13.717 6.136 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.216 17.619 6.797 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.868 16.766 5.377 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.074 16.074 7.004 1.00 0.00 H new ATOM 222 N ARG A 14 -7.932 13.261 2.999 1.00 0.00 N ATOM 223 CA ARG A 14 -6.835 13.968 2.335 1.00 0.00 C ATOM 224 C ARG A 14 -5.852 12.989 1.700 1.00 0.00 C ATOM 225 O ARG A 14 -5.783 11.826 2.091 1.00 0.00 O ATOM 226 CB ARG A 14 -6.099 14.861 3.337 1.00 0.00 C ATOM 227 CG ARG A 14 -6.903 16.072 3.784 1.00 0.00 C ATOM 228 CD ARG A 14 -7.367 15.934 5.227 1.00 0.00 C ATOM 229 NE ARG A 14 -6.630 16.818 6.132 1.00 0.00 N ATOM 230 CZ ARG A 14 -6.836 16.882 7.449 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.753 16.110 8.027 1.00 0.00 N ATOM 232 NH2 ARG A 14 -6.124 17.721 8.193 1.00 0.00 N ATOM 0 H ARG A 14 -7.640 12.449 3.543 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.264 14.585 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.835 14.268 4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.165 15.201 2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.296 16.971 3.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.768 16.196 3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.431 16.160 5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.242 14.900 5.550 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.914 17.423 5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.304 15.463 7.463 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.904 16.165 9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.420 18.317 7.758 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.282 17.770 9.200 1.00 0.00 H new ATOM 246 N SER A 15 -5.088 13.476 0.720 1.00 0.00 N ATOM 247 CA SER A 15 -4.097 12.656 0.025 1.00 0.00 C ATOM 248 C SER A 15 -3.114 12.014 1.006 1.00 0.00 C ATOM 249 O SER A 15 -2.749 10.847 0.854 1.00 0.00 O ATOM 250 CB SER A 15 -3.338 13.505 -0.997 1.00 0.00 C ATOM 251 OG SER A 15 -2.688 14.602 -0.376 1.00 0.00 O ATOM 0 H SER A 15 -5.138 14.440 0.389 1.00 0.00 H new ATOM 0 HA SER A 15 -4.627 11.855 -0.491 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.602 12.887 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.031 13.872 -1.754 1.00 0.00 H new ATOM 0 HG SER A 15 -2.210 15.125 -1.053 1.00 0.00 H new ATOM 257 N ASP A 16 -2.691 12.785 2.014 1.00 0.00 N ATOM 258 CA ASP A 16 -1.751 12.290 3.024 1.00 0.00 C ATOM 259 C ASP A 16 -2.351 11.128 3.818 1.00 0.00 C ATOM 260 O ASP A 16 -1.634 10.199 4.197 1.00 0.00 O ATOM 261 CB ASP A 16 -1.316 13.412 3.977 1.00 0.00 C ATOM 262 CG ASP A 16 -2.440 14.375 4.325 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.716 15.284 3.515 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.041 14.219 5.407 1.00 0.00 O ATOM 0 H ASP A 16 -2.984 13.752 2.151 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.870 11.927 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.929 12.970 4.895 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.497 13.969 3.521 1.00 0.00 H new ATOM 269 N HIS A 17 -3.669 11.173 4.051 1.00 0.00 N ATOM 270 CA HIS A 17 -4.358 10.108 4.783 1.00 0.00 C ATOM 271 C HIS A 17 -4.116 8.753 4.113 1.00 0.00 C ATOM 272 O HIS A 17 -4.084 7.718 4.782 1.00 0.00 O ATOM 273 CB HIS A 17 -5.865 10.386 4.860 1.00 0.00 C ATOM 274 CG HIS A 17 -6.231 11.501 5.791 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.522 11.731 6.218 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.471 12.456 6.377 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.538 12.776 7.025 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.306 13.234 7.138 1.00 0.00 N ATOM 0 H HIS A 17 -4.276 11.933 3.744 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.955 10.081 5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.232 10.625 3.862 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.376 9.477 5.179 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.404 12.582 6.266 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.411 13.186 7.510 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.021 14.036 7.700 1.00 0.00 H new ATOM 287 N LEU A 18 -3.927 8.774 2.791 1.00 0.00 N ATOM 288 CA LEU A 18 -3.666 7.560 2.027 1.00 0.00 C ATOM 289 C LEU A 18 -2.179 7.290 1.974 1.00 0.00 C ATOM 290 O LEU A 18 -1.743 6.189 2.251 1.00 0.00 O ATOM 291 CB LEU A 18 -4.168 7.690 0.598 1.00 0.00 C ATOM 292 CG LEU A 18 -5.653 7.965 0.440 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.955 9.433 0.681 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.097 7.546 -0.942 1.00 0.00 C ATOM 0 H LEU A 18 -3.951 9.625 2.229 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.189 6.744 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.615 8.493 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.930 6.770 0.064 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.205 7.387 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.024 9.609 0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.652 9.706 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.406 10.040 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.163 7.743 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.541 8.111 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.908 6.481 -1.078 1.00 0.00 H new ATOM 306 N SER A 19 -1.414 8.309 1.589 1.00 0.00 N ATOM 307 CA SER A 19 0.043 8.195 1.474 1.00 0.00 C ATOM 308 C SER A 19 0.643 7.342 2.599 1.00 0.00 C ATOM 309 O SER A 19 1.552 6.545 2.360 1.00 0.00 O ATOM 310 CB SER A 19 0.687 9.587 1.462 1.00 0.00 C ATOM 311 OG SER A 19 2.102 9.500 1.460 1.00 0.00 O ATOM 0 H SER A 19 -1.780 9.230 1.349 1.00 0.00 H new ATOM 0 HA SER A 19 0.257 7.692 0.531 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.353 10.137 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.356 10.151 2.334 1.00 0.00 H new ATOM 0 HG SER A 19 2.485 10.402 1.451 1.00 0.00 H new ATOM 317 N LYS A 20 0.121 7.498 3.816 1.00 0.00 N ATOM 318 CA LYS A 20 0.597 6.724 4.962 1.00 0.00 C ATOM 319 C LYS A 20 -0.075 5.347 5.007 1.00 0.00 C ATOM 320 O LYS A 20 0.536 4.367 5.433 1.00 0.00 O ATOM 321 CB LYS A 20 0.327 7.479 6.266 1.00 0.00 C ATOM 322 CG LYS A 20 1.125 8.766 6.406 1.00 0.00 C ATOM 323 CD LYS A 20 1.935 8.787 7.693 1.00 0.00 C ATOM 324 CE LYS A 20 1.684 10.055 8.494 1.00 0.00 C ATOM 325 NZ LYS A 20 2.466 10.078 9.761 1.00 0.00 N ATOM 0 H LYS A 20 -0.631 8.153 4.033 1.00 0.00 H new ATOM 0 HA LYS A 20 1.672 6.582 4.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.736 7.713 6.326 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.558 6.826 7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.794 8.874 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.446 9.619 6.389 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.679 7.917 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.996 8.710 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.947 10.923 7.890 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.621 10.135 8.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.266 10.959 10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.197 9.264 10.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.482 10.028 9.543 1.00 0.00 H new ATOM 339 N HIS A 21 -1.333 5.286 4.558 1.00 0.00 N ATOM 340 CA HIS A 21 -2.095 4.038 4.540 1.00 0.00 C ATOM 341 C HIS A 21 -1.715 3.156 3.339 1.00 0.00 C ATOM 342 O HIS A 21 -1.802 1.940 3.422 1.00 0.00 O ATOM 343 CB HIS A 21 -3.605 4.345 4.540 1.00 0.00 C ATOM 344 CG HIS A 21 -4.462 3.335 3.830 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.468 2.612 4.436 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.469 2.961 2.527 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.043 1.842 3.498 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.475 2.019 2.320 1.00 0.00 N ATOM 0 H HIS A 21 -1.845 6.092 4.201 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.847 3.477 5.441 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.944 4.424 5.573 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.762 5.320 4.078 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.729 2.655 5.421 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.799 3.335 1.767 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.864 1.165 3.684 1.00 0.00 H new ATOM 356 N ILE A 22 -1.310 3.764 2.224 1.00 0.00 N ATOM 357 CA ILE A 22 -0.942 2.994 1.029 1.00 0.00 C ATOM 358 C ILE A 22 0.311 2.165 1.252 1.00 0.00 C ATOM 359 O ILE A 22 0.351 0.996 0.892 1.00 0.00 O ATOM 360 CB ILE A 22 -0.752 3.868 -0.236 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.133 5.219 0.105 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.079 4.059 -0.957 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.184 5.474 -0.595 1.00 0.00 C ATOM 0 H ILE A 22 -1.228 4.775 2.120 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.791 2.333 0.854 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.063 3.344 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.835 6.009 -0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.020 5.278 1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.926 4.675 -1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.475 3.088 -1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.788 4.551 -0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.566 6.453 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.902 4.705 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.033 5.448 -1.674 1.00 0.00 H new ATOM 375 N THR A 23 1.333 2.762 1.842 1.00 0.00 N ATOM 376 CA THR A 23 2.584 2.046 2.100 1.00 0.00 C ATOM 377 C THR A 23 2.357 0.754 2.903 1.00 0.00 C ATOM 378 O THR A 23 3.176 -0.164 2.848 1.00 0.00 O ATOM 379 CB THR A 23 3.582 2.958 2.824 1.00 0.00 C ATOM 380 OG1 THR A 23 3.788 4.157 2.095 1.00 0.00 O ATOM 381 CG2 THR A 23 4.938 2.319 3.045 1.00 0.00 C ATOM 0 H THR A 23 1.328 3.734 2.152 1.00 0.00 H new ATOM 0 HA THR A 23 2.999 1.758 1.134 1.00 0.00 H new ATOM 0 HB THR A 23 3.131 3.156 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.039 4.769 2.254 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.591 3.022 3.562 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.822 1.419 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.377 2.056 2.083 1.00 0.00 H new ATOM 389 N LEU A 24 1.243 0.680 3.629 1.00 0.00 N ATOM 390 CA LEU A 24 0.909 -0.509 4.415 1.00 0.00 C ATOM 391 C LEU A 24 -0.203 -1.304 3.731 1.00 0.00 C ATOM 392 O LEU A 24 -0.130 -2.529 3.634 1.00 0.00 O ATOM 393 CB LEU A 24 0.472 -0.116 5.826 1.00 0.00 C ATOM 394 CG LEU A 24 -0.642 0.924 5.864 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.003 0.270 6.060 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.384 1.962 6.944 1.00 0.00 C ATOM 0 H LEU A 24 0.555 1.430 3.690 1.00 0.00 H new ATOM 0 HA LEU A 24 1.800 -1.132 4.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.139 -1.009 6.354 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.335 0.271 6.368 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.650 1.432 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.776 1.038 6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.198 -0.417 5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.010 -0.280 7.001 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.194 2.691 6.949 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.332 1.471 7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.560 2.469 6.743 1.00 0.00 H new ATOM 408 N HIS A 25 -1.232 -0.594 3.257 1.00 0.00 N ATOM 409 CA HIS A 25 -2.360 -1.225 2.580 1.00 0.00 C ATOM 410 C HIS A 25 -1.938 -1.782 1.222 1.00 0.00 C ATOM 411 O HIS A 25 -2.467 -2.803 0.777 1.00 0.00 O ATOM 412 CB HIS A 25 -3.543 -0.240 2.446 1.00 0.00 C ATOM 413 CG HIS A 25 -4.021 -0.009 1.045 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.815 1.045 0.209 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.832 -0.884 0.361 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.494 0.818 -0.977 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.091 -0.350 -0.836 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.303 0.421 3.332 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.698 -2.064 3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.376 -0.614 3.041 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.249 0.718 2.876 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.195 -1.833 0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.528 1.465 -1.841 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.675 -0.788 -1.548 1.00 0.00 H new ATOM 425 N GLU A 26 -0.962 -1.133 0.583 1.00 0.00 N ATOM 426 CA GLU A 26 -0.458 -1.602 -0.699 1.00 0.00 C ATOM 427 C GLU A 26 0.494 -2.777 -0.482 1.00 0.00 C ATOM 428 O GLU A 26 0.768 -3.542 -1.409 1.00 0.00 O ATOM 429 CB GLU A 26 0.257 -0.467 -1.444 1.00 0.00 C ATOM 430 CG GLU A 26 0.747 -0.852 -2.831 1.00 0.00 C ATOM 431 CD GLU A 26 -0.383 -1.002 -3.831 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.785 0.017 -4.431 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.866 -2.139 -4.015 1.00 0.00 O ATOM 0 H GLU A 26 -0.511 -0.288 0.933 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.299 -1.934 -1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.422 0.381 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.107 -0.134 -0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.445 -0.095 -3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.299 -1.790 -2.769 1.00 0.00 H new