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 57:sc= -4.32! USER MOD Set 1.2: A 8 CYS SG : rot 50:sc= -2.71 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.56! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.87! C(o=-31!,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 -72:sc= 1.62 USER MOD Single : A 17 HIS : no HD1:sc= -2.25 X(o=-2.3,f=-2.6!) 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 80:sc= 0.0761 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.477 11.018 -2.533 1.00 0.00 N ATOM 45 CA PHE A 3 -9.117 10.546 -2.779 1.00 0.00 C ATOM 46 C PHE A 3 -8.993 9.065 -2.427 1.00 0.00 C ATOM 47 O PHE A 3 -9.053 8.691 -1.254 1.00 0.00 O ATOM 48 CB PHE A 3 -8.112 11.372 -1.967 1.00 0.00 C ATOM 49 CG PHE A 3 -6.729 11.401 -2.561 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.370 12.377 -3.475 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.789 10.452 -2.200 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.098 12.405 -4.016 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.517 10.471 -2.736 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.170 11.450 -3.646 1.00 0.00 C ATOM 0 HA PHE A 3 -8.895 10.669 -3.839 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.482 12.394 -1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.055 10.967 -0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.092 13.125 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.055 9.685 -1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.830 13.172 -4.727 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.795 9.722 -2.444 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.176 11.469 -4.068 1.00 0.00 H new ATOM 64 N ALA A 4 -8.832 8.228 -3.453 1.00 0.00 N ATOM 65 CA ALA A 4 -8.710 6.791 -3.261 1.00 0.00 C ATOM 66 C ALA A 4 -7.295 6.301 -3.559 1.00 0.00 C ATOM 67 O ALA A 4 -6.612 6.837 -4.435 1.00 0.00 O ATOM 68 CB ALA A 4 -9.723 6.054 -4.126 1.00 0.00 C ATOM 0 H ALA A 4 -8.784 8.527 -4.427 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.918 6.577 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.620 4.980 -3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.731 6.365 -3.851 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.545 6.289 -5.175 1.00 0.00 H new ATOM 74 N CYS A 5 -6.864 5.276 -2.820 1.00 0.00 N ATOM 75 CA CYS A 5 -5.533 4.700 -2.993 1.00 0.00 C ATOM 76 C CYS A 5 -5.385 4.055 -4.369 1.00 0.00 C ATOM 77 O CYS A 5 -6.371 3.650 -4.986 1.00 0.00 O ATOM 78 CB CYS A 5 -5.268 3.648 -1.913 1.00 0.00 C ATOM 79 SG CYS A 5 -5.510 4.236 -0.222 1.00 0.00 S ATOM 0 H CYS A 5 -7.422 4.828 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.808 5.509 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.924 2.795 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.244 3.289 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.722 4.686 -0.088 1.00 0.00 H new ATOM 85 N PRO A 6 -4.139 3.937 -4.865 1.00 0.00 N ATOM 86 CA PRO A 6 -3.861 3.319 -6.166 1.00 0.00 C ATOM 87 C PRO A 6 -4.280 1.847 -6.206 1.00 0.00 C ATOM 88 O PRO A 6 -4.500 1.287 -7.282 1.00 0.00 O ATOM 89 CB PRO A 6 -2.337 3.442 -6.316 1.00 0.00 C ATOM 90 CG PRO A 6 -1.927 4.477 -5.325 1.00 0.00 C ATOM 91 CD PRO A 6 -2.907 4.379 -4.193 1.00 0.00 C ATOM 0 HA PRO A 6 -4.417 3.803 -6.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.844 2.490 -6.118 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.064 3.737 -7.329 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.909 4.301 -4.976 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.944 5.472 -5.770 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.581 3.665 -3.436 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.042 5.337 -3.691 1.00 0.00 H new ATOM 99 N GLU A 7 -4.380 1.224 -5.026 1.00 0.00 N ATOM 100 CA GLU A 7 -4.763 -0.182 -4.925 1.00 0.00 C ATOM 101 C GLU A 7 -6.243 -0.350 -4.561 1.00 0.00 C ATOM 102 O GLU A 7 -6.957 -1.104 -5.223 1.00 0.00 O ATOM 103 CB GLU A 7 -3.886 -0.895 -3.891 1.00 0.00 C ATOM 104 CG GLU A 7 -3.403 -2.266 -4.338 1.00 0.00 C ATOM 105 CD GLU A 7 -2.601 -2.980 -3.266 1.00 0.00 C ATOM 106 OE1 GLU A 7 -3.194 -3.365 -2.236 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.378 -3.154 -3.457 1.00 0.00 O ATOM 0 H GLU A 7 -4.200 1.675 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.611 -0.633 -5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.021 -0.270 -3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.448 -1.003 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.262 -2.878 -4.612 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.790 -2.157 -5.233 1.00 0.00 H new ATOM 114 N CYS A 8 -6.702 0.340 -3.507 1.00 0.00 N ATOM 115 CA CYS A 8 -8.101 0.227 -3.082 1.00 0.00 C ATOM 116 C CYS A 8 -8.933 1.436 -3.466 1.00 0.00 C ATOM 117 O CYS A 8 -8.420 2.517 -3.755 1.00 0.00 O ATOM 118 CB CYS A 8 -8.224 -0.011 -1.573 1.00 0.00 C ATOM 119 SG CYS A 8 -7.693 1.371 -0.528 1.00 0.00 S ATOM 0 H CYS A 8 -6.134 0.972 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.493 -0.639 -3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.264 -0.242 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.636 -0.891 -1.311 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.258 2.467 -0.938 1.00 0.00 H new ATOM 125 N PRO A 9 -10.256 1.234 -3.463 1.00 0.00 N ATOM 126 CA PRO A 9 -11.240 2.260 -3.801 1.00 0.00 C ATOM 127 C PRO A 9 -11.620 3.154 -2.612 1.00 0.00 C ATOM 128 O PRO A 9 -12.363 4.123 -2.779 1.00 0.00 O ATOM 129 CB PRO A 9 -12.439 1.422 -4.242 1.00 0.00 C ATOM 130 CG PRO A 9 -12.356 0.177 -3.418 1.00 0.00 C ATOM 131 CD PRO A 9 -10.894 -0.048 -3.116 1.00 0.00 C ATOM 0 HA PRO A 9 -10.865 2.958 -4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.377 1.950 -4.068 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.393 1.196 -5.307 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.929 0.284 -2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.775 -0.673 -3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.738 -0.301 -2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.486 -0.869 -3.706 1.00 0.00 H new ATOM 139 N LYS A 10 -11.119 2.817 -1.417 1.00 0.00 N ATOM 140 CA LYS A 10 -11.417 3.583 -0.207 1.00 0.00 C ATOM 141 C LYS A 10 -11.090 5.061 -0.382 1.00 0.00 C ATOM 142 O LYS A 10 -9.956 5.423 -0.699 1.00 0.00 O ATOM 143 CB LYS A 10 -10.634 3.029 0.984 1.00 0.00 C ATOM 144 CG LYS A 10 -11.325 1.868 1.683 1.00 0.00 C ATOM 145 CD LYS A 10 -11.420 2.092 3.184 1.00 0.00 C ATOM 146 CE LYS A 10 -11.871 0.832 3.905 1.00 0.00 C ATOM 147 NZ LYS A 10 -12.564 1.140 5.188 1.00 0.00 N ATOM 0 H LYS A 10 -10.505 2.017 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.486 3.486 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.652 2.703 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.471 3.830 1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.325 1.738 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.777 0.947 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.450 2.406 3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.121 2.901 3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.541 0.265 3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.006 0.199 4.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.855 0.253 5.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.918 1.659 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.404 1.723 4.998 1.00 0.00 H new ATOM 161 N ARG A 11 -12.090 5.908 -0.153 1.00 0.00 N ATOM 162 CA ARG A 11 -11.914 7.351 -0.263 1.00 0.00 C ATOM 163 C ARG A 11 -11.646 7.960 1.111 1.00 0.00 C ATOM 164 O ARG A 11 -12.478 7.871 2.015 1.00 0.00 O ATOM 165 CB ARG A 11 -13.142 8.006 -0.912 1.00 0.00 C ATOM 166 CG ARG A 11 -14.452 7.742 -0.181 1.00 0.00 C ATOM 167 CD ARG A 11 -15.628 8.399 -0.888 1.00 0.00 C ATOM 168 NE ARG A 11 -16.399 7.442 -1.683 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.177 7.778 -2.717 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.295 9.051 -3.091 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.839 6.836 -3.379 1.00 0.00 N ATOM 0 H ARG A 11 -13.032 5.618 0.110 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.052 7.541 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.980 9.083 -0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.232 7.646 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.621 6.667 -0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.383 8.119 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.280 8.864 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.262 9.195 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.339 6.455 -1.432 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.789 9.780 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.891 9.297 -3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.753 5.859 -3.098 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.433 7.089 -4.168 1.00 0.00 H new ATOM 185 N PHE A 12 -10.473 8.568 1.261 1.00 0.00 N ATOM 186 CA PHE A 12 -10.077 9.191 2.523 1.00 0.00 C ATOM 187 C PHE A 12 -10.430 10.683 2.512 1.00 0.00 C ATOM 188 O PHE A 12 -11.128 11.155 1.613 1.00 0.00 O ATOM 189 CB PHE A 12 -8.569 9.021 2.767 1.00 0.00 C ATOM 190 CG PHE A 12 -8.070 7.592 2.795 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.367 6.699 1.772 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.276 7.152 3.844 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.888 5.402 1.801 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.792 5.856 3.874 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.098 4.980 2.852 1.00 0.00 C ATOM 0 H PHE A 12 -9.776 8.643 0.521 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.620 8.697 3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.030 9.560 1.988 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.317 9.494 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.980 7.022 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.032 7.830 4.648 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.132 4.719 1.001 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.174 5.530 4.698 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.721 3.968 2.874 1.00 0.00 H new ATOM 205 N MET A 13 -9.940 11.421 3.512 1.00 0.00 N ATOM 206 CA MET A 13 -10.201 12.857 3.609 1.00 0.00 C ATOM 207 C MET A 13 -9.156 13.663 2.832 1.00 0.00 C ATOM 208 O MET A 13 -9.500 14.612 2.125 1.00 0.00 O ATOM 209 CB MET A 13 -10.216 13.298 5.076 1.00 0.00 C ATOM 210 CG MET A 13 -10.461 14.787 5.273 1.00 0.00 C ATOM 211 SD MET A 13 -12.146 15.278 4.857 1.00 0.00 S ATOM 212 CE MET A 13 -12.923 15.230 6.470 1.00 0.00 C ATOM 0 H MET A 13 -9.361 11.047 4.264 1.00 0.00 H new ATOM 0 HA MET A 13 -11.179 13.050 3.168 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.989 12.740 5.604 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.263 13.033 5.534 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.256 15.050 6.311 1.00 0.00 H new ATOM 0 HG3 MET A 13 -9.760 15.351 4.657 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.972 15.510 6.377 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.852 14.222 6.878 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.419 15.928 7.138 1.00 0.00 H new ATOM 222 N ARG A 14 -7.883 13.285 2.973 1.00 0.00 N ATOM 223 CA ARG A 14 -6.790 13.980 2.289 1.00 0.00 C ATOM 224 C ARG A 14 -5.825 12.993 1.641 1.00 0.00 C ATOM 225 O ARG A 14 -5.786 11.820 2.009 1.00 0.00 O ATOM 226 CB ARG A 14 -6.029 14.869 3.277 1.00 0.00 C ATOM 227 CG ARG A 14 -6.826 16.066 3.769 1.00 0.00 C ATOM 228 CD ARG A 14 -6.937 16.076 5.286 1.00 0.00 C ATOM 229 NE ARG A 14 -7.103 17.429 5.817 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.385 17.704 7.093 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.545 16.721 7.977 1.00 0.00 N ATOM 232 NH2 ARG A 14 -7.509 18.967 7.488 1.00 0.00 N ATOM 0 H ARG A 14 -7.584 12.502 3.554 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.228 14.598 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.729 14.267 4.135 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.115 15.224 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.348 16.986 3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.824 16.046 3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.784 15.461 5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.043 15.625 5.717 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.997 18.212 5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.452 15.749 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.760 16.940 8.950 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.389 19.725 6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.724 19.178 8.462 1.00 0.00 H new ATOM 246 N SER A 15 -5.043 13.481 0.679 1.00 0.00 N ATOM 247 CA SER A 15 -4.066 12.649 -0.026 1.00 0.00 C ATOM 248 C SER A 15 -3.080 12.005 0.950 1.00 0.00 C ATOM 249 O SER A 15 -2.743 10.828 0.812 1.00 0.00 O ATOM 250 CB SER A 15 -3.301 13.483 -1.060 1.00 0.00 C ATOM 251 OG SER A 15 -4.184 14.287 -1.825 1.00 0.00 O ATOM 0 H SER A 15 -5.067 14.452 0.368 1.00 0.00 H new ATOM 0 HA SER A 15 -4.612 11.856 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.574 14.118 -0.553 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.741 12.822 -1.722 1.00 0.00 H new ATOM 0 HG SER A 15 -4.695 13.719 -2.439 1.00 0.00 H new ATOM 257 N ASP A 16 -2.626 12.783 1.937 1.00 0.00 N ATOM 258 CA ASP A 16 -1.680 12.285 2.940 1.00 0.00 C ATOM 259 C ASP A 16 -2.289 11.150 3.765 1.00 0.00 C ATOM 260 O ASP A 16 -1.581 10.221 4.160 1.00 0.00 O ATOM 261 CB ASP A 16 -1.205 13.416 3.866 1.00 0.00 C ATOM 262 CG ASP A 16 -2.314 14.378 4.260 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.647 15.267 3.449 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.843 14.246 5.382 1.00 0.00 O ATOM 0 H ASP A 16 -2.898 13.758 2.063 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.817 11.893 2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.774 12.981 4.768 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.410 13.973 3.370 1.00 0.00 H new ATOM 269 N HIS A 17 -3.604 11.219 4.010 1.00 0.00 N ATOM 270 CA HIS A 17 -4.298 10.179 4.775 1.00 0.00 C ATOM 271 C HIS A 17 -4.082 8.805 4.136 1.00 0.00 C ATOM 272 O HIS A 17 -4.059 7.786 4.827 1.00 0.00 O ATOM 273 CB HIS A 17 -5.797 10.482 4.870 1.00 0.00 C ATOM 274 CG HIS A 17 -6.130 11.591 5.821 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.401 11.808 6.311 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.350 12.550 6.373 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.387 12.852 7.120 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.155 13.319 7.175 1.00 0.00 N ATOM 0 H HIS A 17 -4.204 11.980 3.691 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.881 10.168 5.782 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.169 10.741 3.879 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.322 9.579 5.181 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.291 12.685 6.212 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.239 13.255 7.647 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.850 14.122 7.725 1.00 0.00 H new ATOM 287 N LEU A 18 -3.905 8.792 2.811 1.00 0.00 N ATOM 288 CA LEU A 18 -3.666 7.557 2.075 1.00 0.00 C ATOM 289 C LEU A 18 -2.183 7.268 2.015 1.00 0.00 C ATOM 290 O LEU A 18 -1.758 6.167 2.302 1.00 0.00 O ATOM 291 CB LEU A 18 -4.180 7.655 0.650 1.00 0.00 C ATOM 292 CG LEU A 18 -5.669 7.915 0.495 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.992 9.374 0.769 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.105 7.523 -0.900 1.00 0.00 C ATOM 0 H LEU A 18 -3.924 9.629 2.229 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.195 6.760 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.637 8.453 0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.938 6.727 0.133 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.214 7.312 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.063 9.538 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.695 9.628 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.450 10.005 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.173 7.709 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.554 8.113 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.902 6.464 -1.061 1.00 0.00 H new ATOM 306 N SER A 19 -1.407 8.274 1.612 1.00 0.00 N ATOM 307 CA SER A 19 0.048 8.142 1.488 1.00 0.00 C ATOM 308 C SER A 19 0.644 7.282 2.612 1.00 0.00 C ATOM 309 O SER A 19 1.537 6.468 2.368 1.00 0.00 O ATOM 310 CB SER A 19 0.708 9.526 1.471 1.00 0.00 C ATOM 311 OG SER A 19 2.123 9.423 1.479 1.00 0.00 O ATOM 0 H SER A 19 -1.764 9.197 1.364 1.00 0.00 H new ATOM 0 HA SER A 19 0.252 7.635 0.545 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.386 10.074 0.585 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.378 10.099 2.337 1.00 0.00 H new ATOM 0 HG SER A 19 2.516 10.320 1.466 1.00 0.00 H new ATOM 317 N LYS A 20 0.135 7.452 3.832 1.00 0.00 N ATOM 318 CA LYS A 20 0.606 6.674 4.976 1.00 0.00 C ATOM 319 C LYS A 20 -0.069 5.299 5.014 1.00 0.00 C ATOM 320 O LYS A 20 0.545 4.310 5.415 1.00 0.00 O ATOM 321 CB LYS A 20 0.333 7.429 6.282 1.00 0.00 C ATOM 322 CG LYS A 20 1.504 7.416 7.253 1.00 0.00 C ATOM 323 CD LYS A 20 1.523 6.148 8.095 1.00 0.00 C ATOM 324 CE LYS A 20 0.536 6.228 9.250 1.00 0.00 C ATOM 325 NZ LYS A 20 0.566 5.000 10.093 1.00 0.00 N ATOM 0 H LYS A 20 -0.603 8.121 4.053 1.00 0.00 H new ATOM 0 HA LYS A 20 1.681 6.528 4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.079 8.463 6.047 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.537 6.990 6.770 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.438 7.498 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.444 8.286 7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.281 5.290 7.468 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.528 5.984 8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.768 7.097 9.866 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.470 6.375 8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.120 5.094 10.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.320 4.174 9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.520 4.873 10.488 1.00 0.00 H new ATOM 339 N HIS A 21 -1.337 5.248 4.588 1.00 0.00 N ATOM 340 CA HIS A 21 -2.105 4.003 4.565 1.00 0.00 C ATOM 341 C HIS A 21 -1.740 3.127 3.355 1.00 0.00 C ATOM 342 O HIS A 21 -1.816 1.911 3.438 1.00 0.00 O ATOM 343 CB HIS A 21 -3.613 4.319 4.580 1.00 0.00 C ATOM 344 CG HIS A 21 -4.482 3.319 3.867 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.487 2.597 4.472 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.499 2.955 2.562 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.074 1.838 3.533 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.512 2.021 2.352 1.00 0.00 N ATOM 0 H HIS A 21 -1.853 6.062 4.253 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.851 3.432 5.458 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.943 4.390 5.616 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.768 5.299 4.128 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.741 2.633 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.830 3.331 1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.898 1.165 3.719 1.00 0.00 H new ATOM 356 N ILE A 22 -1.360 3.739 2.233 1.00 0.00 N ATOM 357 CA ILE A 22 -1.006 2.972 1.032 1.00 0.00 C ATOM 358 C ILE A 22 0.245 2.138 1.240 1.00 0.00 C ATOM 359 O ILE A 22 0.273 0.967 0.885 1.00 0.00 O ATOM 360 CB ILE A 22 -0.824 3.850 -0.230 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.173 5.188 0.107 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.161 4.071 -0.925 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.160 5.402 -0.577 1.00 0.00 C ATOM 0 H ILE A 22 -1.289 4.751 2.128 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.859 2.315 0.862 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.158 3.317 -0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.851 5.994 -0.176 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.033 5.253 1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.013 4.690 -1.810 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.581 3.109 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.848 4.572 -0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.564 6.373 -0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.854 4.617 -0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.024 5.370 -1.658 1.00 0.00 H new ATOM 375 N THR A 23 1.276 2.736 1.810 1.00 0.00 N ATOM 376 CA THR A 23 2.527 2.020 2.053 1.00 0.00 C ATOM 377 C THR A 23 2.304 0.726 2.853 1.00 0.00 C ATOM 378 O THR A 23 3.108 -0.200 2.766 1.00 0.00 O ATOM 379 CB THR A 23 3.532 2.929 2.772 1.00 0.00 C ATOM 380 OG1 THR A 23 3.728 4.133 2.048 1.00 0.00 O ATOM 381 CG2 THR A 23 4.891 2.288 2.971 1.00 0.00 C ATOM 0 H THR A 23 1.278 3.710 2.114 1.00 0.00 H new ATOM 0 HA THR A 23 2.935 1.736 1.083 1.00 0.00 H new ATOM 0 HB THR A 23 3.094 3.122 3.751 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.991 4.751 2.236 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.551 2.987 3.485 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.783 1.384 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.318 2.032 2.001 1.00 0.00 H new ATOM 389 N LEU A 24 1.207 0.662 3.611 1.00 0.00 N ATOM 390 CA LEU A 24 0.880 -0.530 4.400 1.00 0.00 C ATOM 391 C LEU A 24 -0.241 -1.331 3.733 1.00 0.00 C ATOM 392 O LEU A 24 -0.170 -2.558 3.645 1.00 0.00 O ATOM 393 CB LEU A 24 0.461 -0.135 5.821 1.00 0.00 C ATOM 394 CG LEU A 24 -0.647 0.913 5.882 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.008 0.261 6.077 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.376 1.933 6.976 1.00 0.00 C ATOM 0 H LEU A 24 0.530 1.420 3.696 1.00 0.00 H new ATOM 0 HA LEU A 24 1.772 -1.154 4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.130 -1.028 6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.334 0.245 6.352 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.659 1.438 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.778 1.031 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.211 -0.413 5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.011 -0.303 7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.181 2.667 6.996 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.322 1.427 7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.570 2.437 6.777 1.00 0.00 H new ATOM 408 N HIS A 25 -1.274 -0.623 3.260 1.00 0.00 N ATOM 409 CA HIS A 25 -2.411 -1.255 2.597 1.00 0.00 C ATOM 410 C HIS A 25 -2.001 -1.812 1.231 1.00 0.00 C ATOM 411 O HIS A 25 -2.553 -2.815 0.777 1.00 0.00 O ATOM 412 CB HIS A 25 -3.586 -0.260 2.465 1.00 0.00 C ATOM 413 CG HIS A 25 -4.053 -0.017 1.061 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.869 1.056 0.247 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.822 -0.908 0.348 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.515 0.828 -0.956 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.076 -0.362 -0.845 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.341 0.393 3.327 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.747 -2.091 3.211 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.426 -0.632 3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.287 0.692 2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.160 -1.875 0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.552 1.488 -1.810 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.632 -0.807 -1.575 1.00 0.00 H new ATOM 425 N GLU A 26 -1.023 -1.168 0.585 1.00 0.00 N ATOM 426 CA GLU A 26 -0.545 -1.621 -0.714 1.00 0.00 C ATOM 427 C GLU A 26 0.669 -2.539 -0.556 1.00 0.00 C ATOM 428 O GLU A 26 1.010 -3.283 -1.477 1.00 0.00 O ATOM 429 CB GLU A 26 -0.219 -0.424 -1.622 1.00 0.00 C ATOM 430 CG GLU A 26 1.252 -0.023 -1.641 1.00 0.00 C ATOM 431 CD GLU A 26 1.456 1.440 -1.998 1.00 0.00 C ATOM 432 OE1 GLU A 26 0.903 1.886 -3.027 1.00 0.00 O ATOM 433 OE2 GLU A 26 2.168 2.140 -1.248 1.00 0.00 O ATOM 0 H GLU A 26 -0.553 -0.337 0.943 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.340 -2.196 -1.189 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.530 -0.661 -2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.811 0.432 -1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.690 -0.219 -0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.785 -0.646 -2.359 1.00 0.00 H new