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 13 MET CE :methyl -151:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-3.7!) USER MOD Set 2.1: A 5 CYS SG : rot 47:sc= -2.74 USER MOD Set 2.2: A 8 CYS SG : rot -133:sc= -3.2! USER MOD Set 2.3: A 21 HIS : no HE2:sc= -9.84! C(o=-26!,f=-28!) USER MOD Set 2.4: A 25 HIS :FLIP no HD1:sc= -9.96 F(o=-28!,f=-26) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -62:sc= 1.69 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 81:sc= 0.0807 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.063 11.479 -2.307 1.00 0.00 N ATOM 45 CA PHE A 3 -8.759 10.872 -2.564 1.00 0.00 C ATOM 46 C PHE A 3 -8.780 9.377 -2.244 1.00 0.00 C ATOM 47 O PHE A 3 -8.912 8.985 -1.084 1.00 0.00 O ATOM 48 CB PHE A 3 -7.673 11.576 -1.741 1.00 0.00 C ATOM 49 CG PHE A 3 -6.334 11.630 -2.423 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.036 12.644 -3.317 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.373 10.666 -2.167 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.803 12.694 -3.944 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.140 10.709 -2.788 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.855 11.725 -3.678 1.00 0.00 C ATOM 0 HA PHE A 3 -8.531 10.991 -3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.999 12.592 -1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.563 11.062 -0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.774 13.404 -3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.591 9.869 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.582 13.490 -4.640 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.401 9.950 -2.578 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.892 11.762 -4.166 1.00 0.00 H new ATOM 64 N ALA A 4 -8.653 8.549 -3.283 1.00 0.00 N ATOM 65 CA ALA A 4 -8.660 7.103 -3.124 1.00 0.00 C ATOM 66 C ALA A 4 -7.315 6.493 -3.515 1.00 0.00 C ATOM 67 O ALA A 4 -6.664 6.954 -4.456 1.00 0.00 O ATOM 68 CB ALA A 4 -9.782 6.486 -3.946 1.00 0.00 C ATOM 0 H ALA A 4 -8.544 8.863 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.832 6.883 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.775 5.404 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.740 6.885 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.636 6.727 -4.999 1.00 0.00 H new ATOM 74 N CYS A 5 -6.901 5.456 -2.782 1.00 0.00 N ATOM 75 CA CYS A 5 -5.631 4.780 -3.044 1.00 0.00 C ATOM 76 C CYS A 5 -5.618 4.145 -4.432 1.00 0.00 C ATOM 77 O CYS A 5 -6.663 3.759 -4.960 1.00 0.00 O ATOM 78 CB CYS A 5 -5.374 3.697 -1.994 1.00 0.00 C ATOM 79 SG CYS A 5 -5.512 4.266 -0.284 1.00 0.00 S ATOM 0 H CYS A 5 -7.429 5.067 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.844 5.532 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.080 2.882 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.375 3.288 -2.148 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.602 4.961 -0.145 1.00 0.00 H new ATOM 85 N PRO A 6 -4.423 4.013 -5.040 1.00 0.00 N ATOM 86 CA PRO A 6 -4.277 3.403 -6.367 1.00 0.00 C ATOM 87 C PRO A 6 -4.526 1.891 -6.345 1.00 0.00 C ATOM 88 O PRO A 6 -4.706 1.271 -7.394 1.00 0.00 O ATOM 89 CB PRO A 6 -2.822 3.699 -6.735 1.00 0.00 C ATOM 90 CG PRO A 6 -2.121 3.836 -5.428 1.00 0.00 C ATOM 91 CD PRO A 6 -3.123 4.433 -4.478 1.00 0.00 C ATOM 0 HA PRO A 6 -5.001 3.799 -7.079 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.393 2.894 -7.332 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.741 4.612 -7.325 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.773 2.867 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.243 4.476 -5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.985 4.060 -3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.037 5.519 -4.434 1.00 0.00 H new ATOM 99 N GLU A 7 -4.531 1.301 -5.142 1.00 0.00 N ATOM 100 CA GLU A 7 -4.751 -0.133 -4.984 1.00 0.00 C ATOM 101 C GLU A 7 -6.188 -0.439 -4.553 1.00 0.00 C ATOM 102 O GLU A 7 -6.844 -1.297 -5.147 1.00 0.00 O ATOM 103 CB GLU A 7 -3.765 -0.710 -3.964 1.00 0.00 C ATOM 104 CG GLU A 7 -2.442 -1.149 -4.575 1.00 0.00 C ATOM 105 CD GLU A 7 -2.187 -2.638 -4.413 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.779 -3.429 -5.178 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.396 -3.011 -3.521 1.00 0.00 O ATOM 0 H GLU A 7 -4.384 1.801 -4.265 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.585 -0.602 -5.954 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.570 0.039 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.227 -1.563 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.435 -0.896 -5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.629 -0.592 -4.109 1.00 0.00 H new ATOM 114 N CYS A 8 -6.673 0.254 -3.516 1.00 0.00 N ATOM 115 CA CYS A 8 -8.033 0.028 -3.020 1.00 0.00 C ATOM 116 C CYS A 8 -8.993 1.138 -3.415 1.00 0.00 C ATOM 117 O CYS A 8 -8.594 2.238 -3.799 1.00 0.00 O ATOM 118 CB CYS A 8 -8.058 -0.146 -1.500 1.00 0.00 C ATOM 119 SG CYS A 8 -7.634 1.340 -0.555 1.00 0.00 S ATOM 0 H CYS A 8 -6.150 0.968 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.369 -0.895 -3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.054 -0.476 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.364 -0.942 -1.229 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.771 1.035 0.369 1.00 0.00 H new ATOM 125 N PRO A 9 -10.290 0.830 -3.308 1.00 0.00 N ATOM 126 CA PRO A 9 -11.375 1.751 -3.632 1.00 0.00 C ATOM 127 C PRO A 9 -11.733 2.696 -2.476 1.00 0.00 C ATOM 128 O PRO A 9 -12.579 3.579 -2.634 1.00 0.00 O ATOM 129 CB PRO A 9 -12.534 0.799 -3.924 1.00 0.00 C ATOM 130 CG PRO A 9 -12.286 -0.384 -3.043 1.00 0.00 C ATOM 131 CD PRO A 9 -10.792 -0.476 -2.847 1.00 0.00 C ATOM 0 HA PRO A 9 -11.115 2.420 -4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.494 1.264 -3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.555 0.512 -4.975 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.795 -0.267 -2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.673 -1.295 -3.501 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.537 -0.655 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.363 -1.295 -3.425 1.00 0.00 H new ATOM 139 N LYS A 10 -11.094 2.502 -1.315 1.00 0.00 N ATOM 140 CA LYS A 10 -11.354 3.330 -0.139 1.00 0.00 C ATOM 141 C LYS A 10 -11.100 4.806 -0.424 1.00 0.00 C ATOM 142 O LYS A 10 -10.053 5.177 -0.959 1.00 0.00 O ATOM 143 CB LYS A 10 -10.484 2.881 1.039 1.00 0.00 C ATOM 144 CG LYS A 10 -11.254 2.139 2.120 1.00 0.00 C ATOM 145 CD LYS A 10 -12.055 3.093 2.994 1.00 0.00 C ATOM 146 CE LYS A 10 -13.524 3.115 2.600 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.331 3.985 3.502 1.00 0.00 N ATOM 0 H LYS A 10 -10.392 1.776 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.406 3.205 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.687 2.237 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.007 3.756 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.927 1.417 1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.558 1.574 2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.962 2.795 4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.641 4.098 2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.619 3.470 1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.921 2.100 2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.326 3.972 3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.262 3.632 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.969 4.959 3.460 1.00 0.00 H new ATOM 161 N ARG A 11 -12.065 5.638 -0.050 1.00 0.00 N ATOM 162 CA ARG A 11 -11.960 7.080 -0.245 1.00 0.00 C ATOM 163 C ARG A 11 -11.644 7.778 1.075 1.00 0.00 C ATOM 164 O ARG A 11 -12.394 7.663 2.046 1.00 0.00 O ATOM 165 CB ARG A 11 -13.251 7.644 -0.850 1.00 0.00 C ATOM 166 CG ARG A 11 -14.508 7.319 -0.052 1.00 0.00 C ATOM 167 CD ARG A 11 -15.498 6.510 -0.874 1.00 0.00 C ATOM 168 NE ARG A 11 -16.140 7.316 -1.915 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.663 6.814 -3.036 1.00 0.00 C ATOM 170 NH1 ARG A 11 -16.633 5.505 -3.272 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.222 7.628 -3.927 1.00 0.00 N ATOM 0 H ARG A 11 -12.933 5.337 0.392 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.144 7.268 -0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.157 8.727 -0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.365 7.255 -1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.237 6.761 0.844 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.979 8.244 0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.982 5.668 -1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.261 6.095 -0.216 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.191 8.325 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.207 4.874 -2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.036 5.132 -4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.250 8.633 -3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.622 7.248 -4.785 1.00 0.00 H new ATOM 185 N PHE A 12 -10.529 8.502 1.096 1.00 0.00 N ATOM 186 CA PHE A 12 -10.101 9.229 2.289 1.00 0.00 C ATOM 187 C PHE A 12 -10.441 10.715 2.149 1.00 0.00 C ATOM 188 O PHE A 12 -11.102 11.117 1.190 1.00 0.00 O ATOM 189 CB PHE A 12 -8.593 9.064 2.528 1.00 0.00 C ATOM 190 CG PHE A 12 -8.090 7.636 2.567 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.337 6.752 1.525 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.342 7.190 3.648 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.853 5.455 1.564 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.853 5.897 3.689 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.110 5.028 2.646 1.00 0.00 C ATOM 0 H PHE A 12 -9.902 8.602 0.297 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.632 8.813 3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.058 9.598 1.742 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.338 9.546 3.472 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.914 7.080 0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.139 7.862 4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.057 4.778 0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.270 5.567 4.536 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.731 4.017 2.677 1.00 0.00 H new ATOM 205 N MET A 13 -9.991 11.526 3.107 1.00 0.00 N ATOM 206 CA MET A 13 -10.258 12.964 3.084 1.00 0.00 C ATOM 207 C MET A 13 -9.082 13.757 2.507 1.00 0.00 C ATOM 208 O MET A 13 -9.286 14.748 1.806 1.00 0.00 O ATOM 209 CB MET A 13 -10.578 13.465 4.495 1.00 0.00 C ATOM 210 CG MET A 13 -11.913 12.972 5.030 1.00 0.00 C ATOM 211 SD MET A 13 -11.762 11.440 5.970 1.00 0.00 S ATOM 212 CE MET A 13 -11.185 12.063 7.546 1.00 0.00 C ATOM 0 H MET A 13 -9.441 11.212 3.907 1.00 0.00 H new ATOM 0 HA MET A 13 -11.118 13.124 2.434 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.785 13.147 5.172 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.578 14.555 4.493 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.352 13.742 5.665 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.599 12.817 4.197 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.576 11.304 8.036 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.587 12.960 7.386 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.040 12.305 8.177 1.00 0.00 H new ATOM 222 N ARG A 14 -7.853 13.327 2.811 1.00 0.00 N ATOM 223 CA ARG A 14 -6.655 14.015 2.325 1.00 0.00 C ATOM 224 C ARG A 14 -5.665 13.040 1.697 1.00 0.00 C ATOM 225 O ARG A 14 -5.639 11.863 2.044 1.00 0.00 O ATOM 226 CB ARG A 14 -5.970 14.766 3.470 1.00 0.00 C ATOM 227 CG ARG A 14 -6.715 16.014 3.917 1.00 0.00 C ATOM 228 CD ARG A 14 -7.103 15.936 5.385 1.00 0.00 C ATOM 229 NE ARG A 14 -8.552 15.989 5.576 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.280 17.107 5.500 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.700 18.276 5.238 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.594 17.055 5.690 1.00 0.00 N ATOM 0 H ARG A 14 -7.663 12.509 3.389 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.974 14.723 1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.863 14.093 4.321 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.964 15.047 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.090 16.891 3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.611 16.142 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.715 15.012 5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.636 16.759 5.927 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.038 15.116 5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.691 18.324 5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.264 19.124 5.182 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.045 16.163 5.893 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.152 17.907 5.632 1.00 0.00 H new ATOM 246 N SER A 15 -4.843 13.551 0.777 1.00 0.00 N ATOM 247 CA SER A 15 -3.834 12.737 0.099 1.00 0.00 C ATOM 248 C SER A 15 -2.904 12.056 1.104 1.00 0.00 C ATOM 249 O SER A 15 -2.505 10.906 0.907 1.00 0.00 O ATOM 250 CB SER A 15 -3.011 13.597 -0.866 1.00 0.00 C ATOM 251 OG SER A 15 -3.847 14.430 -1.653 1.00 0.00 O ATOM 0 H SER A 15 -4.858 14.528 0.485 1.00 0.00 H new ATOM 0 HA SER A 15 -4.357 11.965 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.309 14.211 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.419 12.953 -1.516 1.00 0.00 H new ATOM 0 HG SER A 15 -4.442 13.874 -2.199 1.00 0.00 H new ATOM 257 N ASP A 16 -2.568 12.769 2.183 1.00 0.00 N ATOM 258 CA ASP A 16 -1.689 12.226 3.223 1.00 0.00 C ATOM 259 C ASP A 16 -2.359 11.067 3.960 1.00 0.00 C ATOM 260 O ASP A 16 -1.690 10.108 4.351 1.00 0.00 O ATOM 261 CB ASP A 16 -1.268 13.312 4.221 1.00 0.00 C ATOM 262 CG ASP A 16 -2.391 14.279 4.564 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.576 15.264 3.817 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.083 14.051 5.577 1.00 0.00 O ATOM 0 H ASP A 16 -2.890 13.721 2.359 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.794 11.851 2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.914 12.838 5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.429 13.872 3.807 1.00 0.00 H new ATOM 269 N HIS A 17 -3.685 11.150 4.132 1.00 0.00 N ATOM 270 CA HIS A 17 -4.442 10.093 4.805 1.00 0.00 C ATOM 271 C HIS A 17 -4.211 8.745 4.117 1.00 0.00 C ATOM 272 O HIS A 17 -4.274 7.694 4.757 1.00 0.00 O ATOM 273 CB HIS A 17 -5.940 10.426 4.817 1.00 0.00 C ATOM 274 CG HIS A 17 -6.301 11.546 5.746 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.603 11.930 5.992 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.524 12.368 6.491 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.609 12.939 6.846 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.361 13.222 7.165 1.00 0.00 N ATOM 0 H HIS A 17 -4.252 11.936 3.815 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.090 10.026 5.834 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.253 10.689 3.806 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.499 9.535 5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.445 12.354 6.545 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.487 13.446 7.219 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.066 13.956 7.808 1.00 0.00 H new ATOM 287 N LEU A 18 -3.924 8.790 2.812 1.00 0.00 N ATOM 288 CA LEU A 18 -3.658 7.586 2.035 1.00 0.00 C ATOM 289 C LEU A 18 -2.175 7.300 1.999 1.00 0.00 C ATOM 290 O LEU A 18 -1.756 6.195 2.283 1.00 0.00 O ATOM 291 CB LEU A 18 -4.143 7.739 0.603 1.00 0.00 C ATOM 292 CG LEU A 18 -5.622 8.039 0.436 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.916 9.487 0.778 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.048 7.724 -0.981 1.00 0.00 C ATOM 0 H LEU A 18 -3.871 9.655 2.274 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.191 6.766 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.573 8.539 0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.914 6.821 0.062 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.191 7.412 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.981 9.682 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.631 9.682 1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.347 10.140 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.110 7.940 -1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.474 8.335 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.867 6.669 -1.189 1.00 0.00 H new ATOM 306 N SER A 19 -1.391 8.308 1.622 1.00 0.00 N ATOM 307 CA SER A 19 0.066 8.173 1.526 1.00 0.00 C ATOM 308 C SER A 19 0.638 7.306 2.656 1.00 0.00 C ATOM 309 O SER A 19 1.515 6.473 2.419 1.00 0.00 O ATOM 310 CB SER A 19 0.728 9.556 1.528 1.00 0.00 C ATOM 311 OG SER A 19 2.142 9.449 1.529 1.00 0.00 O ATOM 0 H SER A 19 -1.741 9.234 1.376 1.00 0.00 H new ATOM 0 HA SER A 19 0.288 7.670 0.585 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.404 10.118 0.652 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.403 10.116 2.405 1.00 0.00 H new ATOM 0 HG SER A 19 2.538 10.345 1.529 1.00 0.00 H new ATOM 317 N LYS A 20 0.126 7.493 3.873 1.00 0.00 N ATOM 318 CA LYS A 20 0.577 6.711 5.023 1.00 0.00 C ATOM 319 C LYS A 20 -0.110 5.341 5.055 1.00 0.00 C ATOM 320 O LYS A 20 0.481 4.354 5.497 1.00 0.00 O ATOM 321 CB LYS A 20 0.297 7.469 6.324 1.00 0.00 C ATOM 322 CG LYS A 20 1.155 7.012 7.493 1.00 0.00 C ATOM 323 CD LYS A 20 0.395 7.089 8.808 1.00 0.00 C ATOM 324 CE LYS A 20 1.318 6.876 9.998 1.00 0.00 C ATOM 325 NZ LYS A 20 1.972 8.143 10.431 1.00 0.00 N ATOM 0 H LYS A 20 -0.599 8.177 4.087 1.00 0.00 H new ATOM 0 HA LYS A 20 1.652 6.555 4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.463 8.533 6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.754 7.347 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.487 5.988 7.323 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.050 7.631 7.552 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.091 8.061 8.892 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.394 6.337 8.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.748 6.460 10.829 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.082 6.144 9.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.592 7.953 11.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.537 8.528 9.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.244 8.834 10.705 1.00 0.00 H new ATOM 339 N HIS A 21 -1.359 5.290 4.582 1.00 0.00 N ATOM 340 CA HIS A 21 -2.133 4.048 4.550 1.00 0.00 C ATOM 341 C HIS A 21 -1.751 3.166 3.351 1.00 0.00 C ATOM 342 O HIS A 21 -1.806 1.951 3.447 1.00 0.00 O ATOM 343 CB HIS A 21 -3.641 4.371 4.533 1.00 0.00 C ATOM 344 CG HIS A 21 -4.502 3.363 3.819 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.558 2.697 4.404 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.465 2.940 2.532 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.116 1.910 3.469 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.490 2.024 2.313 1.00 0.00 N ATOM 0 H HIS A 21 -1.857 6.101 4.214 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.898 3.481 5.451 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.989 4.459 5.562 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.783 5.344 4.064 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.861 2.786 5.374 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.750 3.264 1.790 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.967 1.267 3.641 1.00 0.00 H new ATOM 356 N ILE A 22 -1.389 3.775 2.219 1.00 0.00 N ATOM 357 CA ILE A 22 -1.032 3.006 1.022 1.00 0.00 C ATOM 358 C ILE A 22 0.223 2.172 1.228 1.00 0.00 C ATOM 359 O ILE A 22 0.247 0.999 0.875 1.00 0.00 O ATOM 360 CB ILE A 22 -0.851 3.887 -0.238 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.203 5.226 0.104 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.187 4.109 -0.936 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.104 5.466 -0.618 1.00 0.00 C ATOM 0 H ILE A 22 -1.335 4.787 2.105 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.881 2.344 0.855 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.184 3.355 -0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.897 6.030 -0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.029 5.272 1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.037 4.731 -1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.605 3.148 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.876 4.608 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.508 6.436 -0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.815 4.683 -0.354 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.933 5.452 -1.694 1.00 0.00 H new ATOM 375 N THR A 23 1.260 2.774 1.789 1.00 0.00 N ATOM 376 CA THR A 23 2.517 2.061 2.028 1.00 0.00 C ATOM 377 C THR A 23 2.302 0.749 2.796 1.00 0.00 C ATOM 378 O THR A 23 3.088 -0.185 2.654 1.00 0.00 O ATOM 379 CB THR A 23 3.510 2.963 2.772 1.00 0.00 C ATOM 380 OG1 THR A 23 3.729 4.165 2.053 1.00 0.00 O ATOM 381 CG2 THR A 23 4.860 2.316 3.001 1.00 0.00 C ATOM 0 H THR A 23 1.262 3.749 2.088 1.00 0.00 H new ATOM 0 HA THR A 23 2.932 1.800 1.055 1.00 0.00 H new ATOM 0 HB THR A 23 3.051 3.156 3.741 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.999 4.793 2.235 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.511 3.011 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.734 1.411 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.308 2.060 2.041 1.00 0.00 H new ATOM 389 N LEU A 24 1.234 0.676 3.591 1.00 0.00 N ATOM 390 CA LEU A 24 0.917 -0.534 4.356 1.00 0.00 C ATOM 391 C LEU A 24 -0.219 -1.308 3.690 1.00 0.00 C ATOM 392 O LEU A 24 -0.171 -2.535 3.595 1.00 0.00 O ATOM 393 CB LEU A 24 0.512 -0.178 5.784 1.00 0.00 C ATOM 394 CG LEU A 24 -0.630 0.825 5.859 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.964 0.132 6.099 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.363 1.878 6.923 1.00 0.00 C ATOM 0 H LEU A 24 0.572 1.441 3.723 1.00 0.00 H new ATOM 0 HA LEU A 24 1.811 -1.156 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.221 -1.088 6.308 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.377 0.229 6.308 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.689 1.329 4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.758 0.877 6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.166 -0.561 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.925 -0.417 7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.195 2.582 6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.258 1.395 7.895 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.556 2.413 6.683 1.00 0.00 H new ATOM 408 N HIS A 25 -1.245 -0.579 3.231 1.00 0.00 N ATOM 409 CA HIS A 25 -2.389 -1.198 2.574 1.00 0.00 C ATOM 410 C HIS A 25 -1.964 -1.827 1.251 1.00 0.00 C ATOM 411 O HIS A 25 -2.535 -2.836 0.832 1.00 0.00 O ATOM 412 CB HIS A 25 -3.540 -0.185 2.385 1.00 0.00 C ATOM 413 CG HIS A 25 -3.972 0.037 0.967 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.846 1.133 0.174 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.653 -0.895 0.220 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.442 0.881 -1.049 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.915 -0.350 -0.973 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.300 0.437 3.305 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.768 -1.993 3.216 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.401 -0.526 2.960 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.233 0.772 2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.927 -1.890 0.539 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.507 1.553 -1.892 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.415 -0.823 -1.726 1.00 0.00 H new ATOM 425 N GLU A 26 -0.929 -1.263 0.617 1.00 0.00 N ATOM 426 CA GLU A 26 -0.419 -1.824 -0.624 1.00 0.00 C ATOM 427 C GLU A 26 0.209 -3.189 -0.341 1.00 0.00 C ATOM 428 O GLU A 26 0.319 -4.027 -1.238 1.00 0.00 O ATOM 429 CB GLU A 26 0.600 -0.884 -1.283 1.00 0.00 C ATOM 430 CG GLU A 26 1.952 -0.838 -0.581 1.00 0.00 C ATOM 431 CD GLU A 26 3.061 -1.457 -1.410 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.058 -2.696 -1.580 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.935 -0.704 -1.888 1.00 0.00 O ATOM 0 H GLU A 26 -0.439 -0.430 0.943 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.248 -1.945 -1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.750 -1.196 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.183 0.123 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.206 0.198 -0.357 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.880 -1.362 0.372 1.00 0.00 H new