USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 51:sc= -3.17! USER MOD Set 1.2: A 8 CYS SG : rot 167:sc= -3.22! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.25! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.3! C(o=-28!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0107) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -65:sc= 1.89 USER MOD Single : A 17 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.4) 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 -10.060 11.461 -2.343 1.00 0.00 N ATOM 45 CA PHE A 3 -8.760 10.844 -2.602 1.00 0.00 C ATOM 46 C PHE A 3 -8.799 9.346 -2.307 1.00 0.00 C ATOM 47 O PHE A 3 -9.035 8.935 -1.170 1.00 0.00 O ATOM 48 CB PHE A 3 -7.676 11.521 -1.756 1.00 0.00 C ATOM 49 CG PHE A 3 -6.327 11.572 -2.421 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.000 12.612 -3.275 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.385 10.584 -2.186 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.760 12.663 -3.882 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.144 10.629 -2.788 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.829 11.670 -3.638 1.00 0.00 C ATOM 0 HA PHE A 3 -8.523 10.978 -3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.993 12.537 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.583 10.990 -0.809 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.722 13.391 -3.469 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.625 9.767 -1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.518 13.479 -4.547 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.420 9.851 -2.594 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.859 11.709 -4.111 1.00 0.00 H new ATOM 64 N ALA A 4 -8.568 8.534 -3.341 1.00 0.00 N ATOM 65 CA ALA A 4 -8.577 7.085 -3.200 1.00 0.00 C ATOM 66 C ALA A 4 -7.226 6.481 -3.578 1.00 0.00 C ATOM 67 O ALA A 4 -6.566 6.945 -4.509 1.00 0.00 O ATOM 68 CB ALA A 4 -9.686 6.477 -4.046 1.00 0.00 C ATOM 0 H ALA A 4 -8.372 8.862 -4.287 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.765 6.852 -2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.680 5.393 -3.930 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.649 6.871 -3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.525 6.731 -5.094 1.00 0.00 H new ATOM 74 N CYS A 5 -6.818 5.443 -2.841 1.00 0.00 N ATOM 75 CA CYS A 5 -5.544 4.772 -3.089 1.00 0.00 C ATOM 76 C CYS A 5 -5.524 4.116 -4.468 1.00 0.00 C ATOM 77 O CYS A 5 -6.567 3.728 -4.996 1.00 0.00 O ATOM 78 CB CYS A 5 -5.284 3.706 -2.020 1.00 0.00 C ATOM 79 SG CYS A 5 -5.468 4.291 -0.320 1.00 0.00 S ATOM 0 H CYS A 5 -7.355 5.051 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.761 5.529 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.969 2.873 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.274 3.318 -2.150 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.610 4.898 -0.191 1.00 0.00 H new ATOM 85 N PRO A 6 -4.326 3.968 -5.064 1.00 0.00 N ATOM 86 CA PRO A 6 -4.175 3.336 -6.380 1.00 0.00 C ATOM 87 C PRO A 6 -4.450 1.828 -6.337 1.00 0.00 C ATOM 88 O PRO A 6 -4.624 1.195 -7.379 1.00 0.00 O ATOM 89 CB PRO A 6 -2.710 3.606 -6.736 1.00 0.00 C ATOM 90 CG PRO A 6 -2.022 3.761 -5.425 1.00 0.00 C ATOM 91 CD PRO A 6 -3.027 4.387 -4.498 1.00 0.00 C ATOM 0 HA PRO A 6 -4.884 3.732 -7.108 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.285 2.783 -7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.610 4.505 -7.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.688 2.796 -5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.137 4.389 -5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.903 4.034 -3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.930 5.472 -4.475 1.00 0.00 H new ATOM 99 N GLU A 7 -4.484 1.261 -5.125 1.00 0.00 N ATOM 100 CA GLU A 7 -4.734 -0.166 -4.947 1.00 0.00 C ATOM 101 C GLU A 7 -6.182 -0.433 -4.526 1.00 0.00 C ATOM 102 O GLU A 7 -6.856 -1.273 -5.125 1.00 0.00 O ATOM 103 CB GLU A 7 -3.771 -0.743 -3.906 1.00 0.00 C ATOM 104 CG GLU A 7 -2.407 -1.110 -4.471 1.00 0.00 C ATOM 105 CD GLU A 7 -2.117 -2.597 -4.377 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.586 -3.351 -5.255 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.417 -3.006 -3.426 1.00 0.00 O ATOM 0 H GLU A 7 -4.341 1.773 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.567 -0.657 -5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.639 -0.016 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.221 -1.630 -3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.354 -0.799 -5.514 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.635 -0.558 -3.934 1.00 0.00 H new ATOM 114 N CYS A 8 -6.657 0.276 -3.493 1.00 0.00 N ATOM 115 CA CYS A 8 -8.027 0.086 -3.008 1.00 0.00 C ATOM 116 C CYS A 8 -8.953 1.222 -3.408 1.00 0.00 C ATOM 117 O CYS A 8 -8.522 2.312 -3.784 1.00 0.00 O ATOM 118 CB CYS A 8 -8.068 -0.086 -1.487 1.00 0.00 C ATOM 119 SG CYS A 8 -7.617 1.389 -0.538 1.00 0.00 S ATOM 0 H CYS A 8 -6.119 0.977 -2.984 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.383 -0.827 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.073 -0.392 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.395 -0.898 -1.210 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.948 1.221 0.708 1.00 0.00 H new ATOM 125 N PRO A 9 -10.258 0.946 -3.312 1.00 0.00 N ATOM 126 CA PRO A 9 -11.318 1.894 -3.642 1.00 0.00 C ATOM 127 C PRO A 9 -11.687 2.823 -2.477 1.00 0.00 C ATOM 128 O PRO A 9 -12.543 3.698 -2.626 1.00 0.00 O ATOM 129 CB PRO A 9 -12.485 0.966 -3.973 1.00 0.00 C ATOM 130 CG PRO A 9 -12.286 -0.222 -3.087 1.00 0.00 C ATOM 131 CD PRO A 9 -10.796 -0.348 -2.862 1.00 0.00 C ATOM 0 HA PRO A 9 -11.028 2.574 -4.443 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.443 1.449 -3.779 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.479 0.681 -5.025 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.811 -0.092 -2.141 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.685 -1.123 -3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.565 -0.533 -1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.375 -1.176 -3.432 1.00 0.00 H new ATOM 139 N LYS A 10 -11.048 2.625 -1.317 1.00 0.00 N ATOM 140 CA LYS A 10 -11.320 3.435 -0.132 1.00 0.00 C ATOM 141 C LYS A 10 -11.096 4.920 -0.400 1.00 0.00 C ATOM 142 O LYS A 10 -10.056 5.321 -0.925 1.00 0.00 O ATOM 143 CB LYS A 10 -10.441 2.986 1.040 1.00 0.00 C ATOM 144 CG LYS A 10 -11.132 2.019 1.989 1.00 0.00 C ATOM 145 CD LYS A 10 -11.066 0.586 1.476 1.00 0.00 C ATOM 146 CE LYS A 10 -12.319 0.210 0.700 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.479 -0.047 1.599 1.00 0.00 N ATOM 0 H LYS A 10 -10.337 1.907 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.369 3.289 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.541 2.514 0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.122 3.865 1.600 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.664 2.076 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.174 2.314 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.192 0.468 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.940 -0.096 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.570 1.012 0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.121 -0.679 0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.271 -0.430 1.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.206 -0.734 2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.772 0.843 2.051 1.00 0.00 H new ATOM 161 N ARG A 11 -12.083 5.726 -0.020 1.00 0.00 N ATOM 162 CA ARG A 11 -12.016 7.174 -0.198 1.00 0.00 C ATOM 163 C ARG A 11 -11.666 7.858 1.122 1.00 0.00 C ATOM 164 O ARG A 11 -12.404 7.750 2.104 1.00 0.00 O ATOM 165 CB ARG A 11 -13.343 7.717 -0.742 1.00 0.00 C ATOM 166 CG ARG A 11 -14.571 7.243 0.026 1.00 0.00 C ATOM 167 CD ARG A 11 -15.390 6.252 -0.787 1.00 0.00 C ATOM 168 NE ARG A 11 -16.224 6.915 -1.791 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.175 6.299 -2.498 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.415 5.002 -2.324 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.886 6.986 -3.386 1.00 0.00 N ATOM 0 H ARG A 11 -12.945 5.398 0.416 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.232 7.392 -0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.313 8.806 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.444 7.420 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.259 6.778 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.191 8.100 0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.720 5.549 -1.281 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.024 5.671 -0.117 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.069 7.909 -1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.871 4.469 -1.646 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.143 4.541 -2.869 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.704 7.980 -3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.613 6.519 -3.928 1.00 0.00 H new ATOM 185 N PHE A 12 -10.535 8.559 1.137 1.00 0.00 N ATOM 186 CA PHE A 12 -10.076 9.261 2.333 1.00 0.00 C ATOM 187 C PHE A 12 -10.395 10.754 2.236 1.00 0.00 C ATOM 188 O PHE A 12 -10.907 11.223 1.218 1.00 0.00 O ATOM 189 CB PHE A 12 -8.568 9.076 2.536 1.00 0.00 C ATOM 190 CG PHE A 12 -8.091 7.642 2.579 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.345 6.764 1.531 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.363 7.179 3.664 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.885 5.461 1.572 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.898 5.878 3.707 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.160 5.017 2.660 1.00 0.00 C ATOM 0 H PHE A 12 -9.917 8.656 0.331 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.601 8.834 3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.044 9.591 1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.281 9.565 3.467 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.908 7.104 0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.156 7.845 4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.093 4.790 0.752 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.330 5.535 4.559 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.799 4.000 2.692 1.00 0.00 H new ATOM 205 N MET A 13 -10.088 11.494 3.300 1.00 0.00 N ATOM 206 CA MET A 13 -10.343 12.934 3.340 1.00 0.00 C ATOM 207 C MET A 13 -9.213 13.735 2.683 1.00 0.00 C ATOM 208 O MET A 13 -9.472 14.738 2.017 1.00 0.00 O ATOM 209 CB MET A 13 -10.532 13.396 4.789 1.00 0.00 C ATOM 210 CG MET A 13 -11.368 14.658 4.923 1.00 0.00 C ATOM 211 SD MET A 13 -12.776 14.447 6.029 1.00 0.00 S ATOM 212 CE MET A 13 -11.967 14.509 7.626 1.00 0.00 C ATOM 0 H MET A 13 -9.662 11.120 4.148 1.00 0.00 H new ATOM 0 HA MET A 13 -11.255 13.120 2.773 1.00 0.00 H new ATOM 0 HB2 MET A 13 -11.005 12.595 5.358 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.553 13.570 5.236 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.739 15.468 5.293 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.727 14.957 3.938 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.710 14.392 8.415 1.00 0.00 H new ATOM 0 HE2 MET A 13 -11.235 13.704 7.695 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.463 15.469 7.741 1.00 0.00 H new ATOM 222 N ARG A 14 -7.965 13.299 2.882 1.00 0.00 N ATOM 223 CA ARG A 14 -6.809 13.997 2.312 1.00 0.00 C ATOM 224 C ARG A 14 -5.820 13.020 1.682 1.00 0.00 C ATOM 225 O ARG A 14 -5.805 11.838 2.017 1.00 0.00 O ATOM 226 CB ARG A 14 -6.101 14.818 3.393 1.00 0.00 C ATOM 227 CG ARG A 14 -6.918 15.995 3.906 1.00 0.00 C ATOM 228 CD ARG A 14 -7.694 15.630 5.163 1.00 0.00 C ATOM 229 NE ARG A 14 -7.520 16.620 6.228 1.00 0.00 N ATOM 230 CZ ARG A 14 -6.408 16.748 6.960 1.00 0.00 C ATOM 231 NH1 ARG A 14 -5.362 15.952 6.751 1.00 0.00 N ATOM 232 NH2 ARG A 14 -6.345 17.677 7.909 1.00 0.00 N ATOM 0 H ARG A 14 -7.731 12.471 3.430 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.178 14.661 1.531 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.857 14.165 4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.157 15.190 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.256 16.834 4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.611 16.323 3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.753 15.542 4.921 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.366 14.654 5.520 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.296 17.252 6.424 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.403 15.235 6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.519 16.059 7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.143 18.289 8.077 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.498 17.777 8.469 1.00 0.00 H new ATOM 246 N SER A 15 -4.990 13.534 0.774 1.00 0.00 N ATOM 247 CA SER A 15 -3.983 12.721 0.088 1.00 0.00 C ATOM 248 C SER A 15 -3.050 12.032 1.085 1.00 0.00 C ATOM 249 O SER A 15 -2.708 10.862 0.914 1.00 0.00 O ATOM 250 CB SER A 15 -3.162 13.586 -0.874 1.00 0.00 C ATOM 251 OG SER A 15 -3.994 14.469 -1.608 1.00 0.00 O ATOM 0 H SER A 15 -4.995 14.515 0.495 1.00 0.00 H new ATOM 0 HA SER A 15 -4.510 11.952 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.425 14.160 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.610 12.946 -1.562 1.00 0.00 H new ATOM 0 HG SER A 15 -4.589 13.951 -2.189 1.00 0.00 H new ATOM 257 N ASP A 16 -2.644 12.765 2.126 1.00 0.00 N ATOM 258 CA ASP A 16 -1.750 12.219 3.151 1.00 0.00 C ATOM 259 C ASP A 16 -2.403 11.057 3.900 1.00 0.00 C ATOM 260 O ASP A 16 -1.717 10.112 4.297 1.00 0.00 O ATOM 261 CB ASP A 16 -1.312 13.306 4.142 1.00 0.00 C ATOM 262 CG ASP A 16 -2.451 14.211 4.583 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.780 15.159 3.839 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.009 13.973 5.674 1.00 0.00 O ATOM 0 H ASP A 16 -2.919 13.735 2.281 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.866 11.842 2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.873 12.832 5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.531 13.913 3.683 1.00 0.00 H new ATOM 269 N HIS A 17 -3.729 11.117 4.074 1.00 0.00 N ATOM 270 CA HIS A 17 -4.462 10.049 4.759 1.00 0.00 C ATOM 271 C HIS A 17 -4.199 8.699 4.087 1.00 0.00 C ATOM 272 O HIS A 17 -4.231 7.654 4.738 1.00 0.00 O ATOM 273 CB HIS A 17 -5.969 10.338 4.762 1.00 0.00 C ATOM 274 CG HIS A 17 -6.389 11.383 5.751 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.697 11.556 6.151 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.669 12.314 6.420 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.762 12.546 7.022 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.545 13.023 7.203 1.00 0.00 N ATOM 0 H HIS A 17 -4.312 11.889 3.752 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.109 10.009 5.789 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.269 10.656 3.764 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.505 9.414 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.603 12.470 6.350 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.659 12.905 7.505 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.296 13.793 7.824 1.00 0.00 H new ATOM 287 N LEU A 18 -3.923 8.737 2.778 1.00 0.00 N ATOM 288 CA LEU A 18 -3.637 7.531 2.011 1.00 0.00 C ATOM 289 C LEU A 18 -2.147 7.277 1.956 1.00 0.00 C ATOM 290 O LEU A 18 -1.701 6.182 2.234 1.00 0.00 O ATOM 291 CB LEU A 18 -4.145 7.656 0.582 1.00 0.00 C ATOM 292 CG LEU A 18 -5.624 7.970 0.432 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.901 9.424 0.763 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.071 7.650 -0.977 1.00 0.00 C ATOM 0 H LEU A 18 -3.893 9.597 2.231 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.144 6.705 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.574 8.437 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.936 6.723 0.059 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.188 7.354 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.966 9.627 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.601 9.627 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.335 10.065 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.132 7.876 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.500 8.251 -1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.903 6.592 -1.181 1.00 0.00 H new ATOM 306 N SER A 19 -1.388 8.299 1.566 1.00 0.00 N ATOM 307 CA SER A 19 0.070 8.192 1.447 1.00 0.00 C ATOM 308 C SER A 19 0.680 7.327 2.557 1.00 0.00 C ATOM 309 O SER A 19 1.568 6.514 2.295 1.00 0.00 O ATOM 310 CB SER A 19 0.706 9.587 1.448 1.00 0.00 C ATOM 311 OG SER A 19 2.122 9.509 1.491 1.00 0.00 O ATOM 0 H SER A 19 -1.759 9.218 1.325 1.00 0.00 H new ATOM 0 HA SER A 19 0.284 7.699 0.499 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.397 10.130 0.555 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.345 10.153 2.307 1.00 0.00 H new ATOM 0 HG SER A 19 2.500 10.413 1.489 1.00 0.00 H new ATOM 317 N LYS A 20 0.193 7.492 3.786 1.00 0.00 N ATOM 318 CA LYS A 20 0.687 6.705 4.914 1.00 0.00 C ATOM 319 C LYS A 20 -0.009 5.341 4.972 1.00 0.00 C ATOM 320 O LYS A 20 0.591 4.350 5.388 1.00 0.00 O ATOM 321 CB LYS A 20 0.472 7.464 6.227 1.00 0.00 C ATOM 322 CG LYS A 20 1.380 7.002 7.356 1.00 0.00 C ATOM 323 CD LYS A 20 0.702 5.958 8.230 1.00 0.00 C ATOM 324 CE LYS A 20 0.098 6.581 9.480 1.00 0.00 C ATOM 325 NZ LYS A 20 1.090 6.688 10.586 1.00 0.00 N ATOM 0 H LYS A 20 -0.540 8.160 4.025 1.00 0.00 H new ATOM 0 HA LYS A 20 1.755 6.540 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.636 8.527 6.053 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.566 7.348 6.537 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.298 6.587 6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.666 7.858 7.967 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.079 5.456 7.659 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.427 5.196 8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.287 7.572 9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.750 5.981 9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.637 7.117 11.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.439 5.740 10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.887 7.282 10.281 1.00 0.00 H new ATOM 339 N HIS A 21 -1.274 5.302 4.544 1.00 0.00 N ATOM 340 CA HIS A 21 -2.059 4.067 4.537 1.00 0.00 C ATOM 341 C HIS A 21 -1.711 3.175 3.336 1.00 0.00 C ATOM 342 O HIS A 21 -1.810 1.961 3.428 1.00 0.00 O ATOM 343 CB HIS A 21 -3.564 4.402 4.550 1.00 0.00 C ATOM 344 CG HIS A 21 -4.443 3.413 3.833 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.468 2.713 4.432 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.447 3.035 2.532 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.052 1.952 3.492 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.470 2.112 2.317 1.00 0.00 N ATOM 0 H HIS A 21 -1.778 6.118 4.196 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.810 3.505 5.437 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.895 4.475 5.586 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.706 5.384 4.100 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.736 2.764 5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.763 3.394 1.777 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.889 1.294 3.673 1.00 0.00 H new ATOM 356 N ILE A 22 -1.325 3.771 2.207 1.00 0.00 N ATOM 357 CA ILE A 22 -0.995 2.991 1.009 1.00 0.00 C ATOM 358 C ILE A 22 0.226 2.112 1.221 1.00 0.00 C ATOM 359 O ILE A 22 0.199 0.933 0.888 1.00 0.00 O ATOM 360 CB ILE A 22 -0.788 3.862 -0.254 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.121 5.189 0.088 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.115 4.102 -0.961 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.186 5.415 -0.643 1.00 0.00 C ATOM 0 H ILE A 22 -1.233 4.781 2.095 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.867 2.360 0.837 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.125 3.318 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.806 6.003 -0.150 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.061 5.229 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.950 4.716 -1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.547 3.146 -1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.799 4.616 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.604 6.378 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.888 4.622 -0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.007 5.408 -1.718 1.00 0.00 H new ATOM 375 N THR A 23 1.290 2.681 1.769 1.00 0.00 N ATOM 376 CA THR A 23 2.520 1.925 2.017 1.00 0.00 C ATOM 377 C THR A 23 2.257 0.641 2.816 1.00 0.00 C ATOM 378 O THR A 23 2.990 -0.339 2.674 1.00 0.00 O ATOM 379 CB THR A 23 3.550 2.802 2.738 1.00 0.00 C ATOM 380 OG1 THR A 23 3.865 3.945 1.961 1.00 0.00 O ATOM 381 CG2 THR A 23 4.850 2.087 3.040 1.00 0.00 C ATOM 0 H THR A 23 1.332 3.660 2.051 1.00 0.00 H new ATOM 0 HA THR A 23 2.920 1.628 1.048 1.00 0.00 H new ATOM 0 HB THR A 23 3.079 3.076 3.682 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.522 4.494 2.438 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.530 2.769 3.550 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.652 1.226 3.679 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.305 1.750 2.108 1.00 0.00 H new ATOM 389 N LEU A 24 1.210 0.643 3.640 1.00 0.00 N ATOM 390 CA LEU A 24 0.853 -0.533 4.443 1.00 0.00 C ATOM 391 C LEU A 24 -0.298 -1.302 3.797 1.00 0.00 C ATOM 392 O LEU A 24 -0.284 -2.532 3.763 1.00 0.00 O ATOM 393 CB LEU A 24 0.445 -0.117 5.855 1.00 0.00 C ATOM 394 CG LEU A 24 -0.670 0.921 5.886 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.028 0.273 6.123 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.388 1.991 6.929 1.00 0.00 C ATOM 0 H LEU A 24 0.592 1.444 3.771 1.00 0.00 H new ATOM 0 HA LEU A 24 1.731 -1.177 4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.123 -1.000 6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.317 0.282 6.373 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.701 1.401 4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.800 1.042 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.238 -0.435 5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.019 -0.252 7.078 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.199 2.720 6.931 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.313 1.529 7.913 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.550 2.493 6.691 1.00 0.00 H new ATOM 408 N HIS A 25 -1.295 -0.569 3.290 1.00 0.00 N ATOM 409 CA HIS A 25 -2.449 -1.187 2.652 1.00 0.00 C ATOM 410 C HIS A 25 -2.043 -1.860 1.345 1.00 0.00 C ATOM 411 O HIS A 25 -2.642 -2.861 0.952 1.00 0.00 O ATOM 412 CB HIS A 25 -3.589 -0.168 2.446 1.00 0.00 C ATOM 413 CG HIS A 25 -4.002 0.051 1.023 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.846 1.139 0.224 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.690 -0.876 0.275 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.433 0.885 -1.005 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.928 -0.337 -0.924 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.321 0.450 3.312 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.834 -1.961 3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.459 -0.501 3.012 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.280 0.788 2.869 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.985 -1.863 0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.477 1.550 -1.855 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.427 -0.808 -1.679 1.00 0.00 H new ATOM 425 N GLU A 26 -0.996 -1.343 0.695 1.00 0.00 N ATOM 426 CA GLU A 26 -0.509 -1.958 -0.530 1.00 0.00 C ATOM 427 C GLU A 26 0.149 -3.299 -0.193 1.00 0.00 C ATOM 428 O GLU A 26 0.326 -4.148 -1.067 1.00 0.00 O ATOM 429 CB GLU A 26 0.476 -1.040 -1.270 1.00 0.00 C ATOM 430 CG GLU A 26 1.825 -0.886 -0.581 1.00 0.00 C ATOM 431 CD GLU A 26 2.675 0.214 -1.192 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.217 1.377 -1.218 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.798 -0.089 -1.645 1.00 0.00 O ATOM 0 H GLU A 26 -0.481 -0.515 0.994 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.355 -2.124 -1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.636 -1.432 -2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.023 -0.055 -1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.666 -0.671 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.366 -1.830 -0.636 1.00 0.00 H new