USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 1:sc= -0.946 USER MOD Set 1.2: A 11 CYS SG : rot -142:sc= -0.444 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -3.06! K(o=-8.9!,f=-4.8) USER MOD Set 1.4: A 28 HIS : no HD1:sc= -4.45! K(o=-8.9!,f=-4.8) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.791 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0281 K(o=-0.028,f=-0.74) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc=-0.00664 K(o=-0.0066,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 7.279 -8.415 -3.226 1.00 0.00 N ATOM 95 CA TYR A 6 7.014 -7.154 -3.947 1.00 0.00 C ATOM 96 C TYR A 6 7.018 -5.911 -3.052 1.00 0.00 C ATOM 97 O TYR A 6 6.503 -5.902 -1.937 1.00 0.00 O ATOM 98 CB TYR A 6 5.711 -7.236 -4.742 1.00 0.00 C ATOM 99 CG TYR A 6 5.930 -7.987 -6.060 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.551 -7.336 -7.117 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.503 -9.300 -6.205 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.732 -7.985 -8.331 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.673 -9.951 -7.420 1.00 0.00 C ATOM 104 CZ TYR A 6 6.278 -9.291 -8.486 1.00 0.00 C ATOM 105 OH TYR A 6 6.350 -9.893 -9.696 1.00 0.00 O ATOM 0 HA TYR A 6 7.850 -7.034 -4.636 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.949 -7.743 -4.150 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.340 -6.232 -4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.895 -6.320 -6.995 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.040 -9.814 -5.375 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.222 -7.479 -9.150 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.336 -10.970 -7.538 1.00 0.00 H new ATOM 0 HH TYR A 6 5.992 -10.803 -9.630 1.00 0.00 H new ATOM 115 N THR A 7 7.626 -4.880 -3.616 1.00 0.00 N ATOM 116 CA THR A 7 7.830 -3.547 -3.002 1.00 0.00 C ATOM 117 C THR A 7 6.575 -2.687 -3.254 1.00 0.00 C ATOM 118 O THR A 7 5.941 -2.837 -4.296 1.00 0.00 O ATOM 119 CB THR A 7 9.051 -2.904 -3.683 1.00 0.00 C ATOM 120 OG1 THR A 7 10.074 -3.884 -3.902 1.00 0.00 O ATOM 121 CG2 THR A 7 9.640 -1.775 -2.839 1.00 0.00 C ATOM 0 H THR A 7 8.014 -4.936 -4.558 1.00 0.00 H new ATOM 0 HA THR A 7 7.996 -3.627 -1.928 1.00 0.00 H new ATOM 0 HB THR A 7 8.706 -2.495 -4.633 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.844 -3.462 -4.337 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.500 -1.347 -3.354 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.886 -1.003 -2.687 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.955 -2.169 -1.873 1.00 0.00 H new ATOM 129 N CYS A 8 6.319 -1.694 -2.395 1.00 0.00 N ATOM 130 CA CYS A 8 5.144 -0.853 -2.550 1.00 0.00 C ATOM 131 C CYS A 8 5.584 0.478 -3.162 1.00 0.00 C ATOM 132 O CYS A 8 4.776 1.189 -3.758 1.00 0.00 O ATOM 133 CB CYS A 8 4.410 -0.656 -1.222 1.00 0.00 C ATOM 134 SG CYS A 8 2.615 -0.924 -1.455 1.00 0.00 S ATOM 0 H CYS A 8 6.908 -1.461 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 8 4.430 -1.339 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.796 -1.351 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.590 0.350 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 8 2.381 -1.240 -2.694 1.00 0.00 H new ATOM 139 N SER A 9 6.895 0.734 -3.218 1.00 0.00 N ATOM 140 CA SER A 9 7.579 2.006 -3.593 1.00 0.00 C ATOM 141 C SER A 9 7.480 3.063 -2.485 1.00 0.00 C ATOM 142 O SER A 9 8.481 3.294 -1.810 1.00 0.00 O ATOM 143 CB SER A 9 7.239 2.600 -4.974 1.00 0.00 C ATOM 144 OG SER A 9 6.015 3.346 -5.005 1.00 0.00 O ATOM 0 H SER A 9 7.572 0.008 -2.986 1.00 0.00 H new ATOM 0 HA SER A 9 8.618 1.696 -3.701 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.056 3.249 -5.289 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.177 1.790 -5.701 1.00 0.00 H new ATOM 0 HG SER A 9 5.301 2.821 -4.585 1.00 0.00 H new ATOM 150 N PHE A 10 6.247 3.387 -2.099 1.00 0.00 N ATOM 151 CA PHE A 10 5.960 4.313 -0.982 1.00 0.00 C ATOM 152 C PHE A 10 6.545 3.887 0.371 1.00 0.00 C ATOM 153 O PHE A 10 6.971 4.755 1.129 1.00 0.00 O ATOM 154 CB PHE A 10 4.462 4.463 -0.774 1.00 0.00 C ATOM 155 CG PHE A 10 3.760 5.583 -1.539 1.00 0.00 C ATOM 156 CD1 PHE A 10 3.472 5.457 -2.893 1.00 0.00 C ATOM 157 CD2 PHE A 10 3.224 6.636 -0.808 1.00 0.00 C ATOM 158 CE1 PHE A 10 2.649 6.391 -3.512 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.396 7.564 -1.425 1.00 0.00 C ATOM 160 CZ PHE A 10 2.111 7.444 -2.780 1.00 0.00 C ATOM 0 H PHE A 10 5.409 3.018 -2.548 1.00 0.00 H new ATOM 0 HA PHE A 10 6.435 5.245 -1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.987 3.520 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.282 4.616 0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.886 4.637 -3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.452 6.733 0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.427 6.299 -4.565 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.974 8.377 -0.853 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.472 8.168 -3.264 1.00 0.00 H new ATOM 170 N CYS A 11 6.561 2.582 0.671 1.00 0.00 N ATOM 171 CA CYS A 11 7.168 2.153 1.919 1.00 0.00 C ATOM 172 C CYS A 11 8.417 1.335 1.588 1.00 0.00 C ATOM 173 O CYS A 11 9.111 0.864 2.488 1.00 0.00 O ATOM 174 CB CYS A 11 6.184 1.366 2.786 1.00 0.00 C ATOM 175 SG CYS A 11 5.601 -0.116 1.883 1.00 0.00 S ATOM 0 H CYS A 11 6.176 1.838 0.089 1.00 0.00 H new ATOM 0 HA CYS A 11 7.451 3.026 2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.665 1.068 3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.336 1.997 3.052 1.00 0.00 H new ATOM 0 HG CYS A 11 4.342 -0.313 2.140 1.00 0.00 H new ATOM 180 N LYS A 12 8.877 1.307 0.331 1.00 0.00 N ATOM 181 CA LYS A 12 9.975 0.409 -0.122 1.00 0.00 C ATOM 182 C LYS A 12 10.096 -0.979 0.569 1.00 0.00 C ATOM 183 O LYS A 12 11.066 -1.706 0.362 1.00 0.00 O ATOM 184 CB LYS A 12 11.329 1.148 -0.141 1.00 0.00 C ATOM 185 CG LYS A 12 11.695 1.866 1.168 1.00 0.00 C ATOM 186 CD LYS A 12 13.101 2.468 1.185 1.00 0.00 C ATOM 187 CE LYS A 12 14.152 1.444 1.620 1.00 0.00 C ATOM 188 NZ LYS A 12 15.474 2.077 1.728 1.00 0.00 N ATOM 0 H LYS A 12 8.506 1.902 -0.410 1.00 0.00 H new ATOM 0 HA LYS A 12 9.674 0.148 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.115 0.430 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.315 1.880 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.970 2.660 1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.605 1.160 1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.348 2.843 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.123 3.322 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.870 1.010 2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.191 0.626 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.175 1.368 2.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.747 2.470 0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.436 2.842 2.432 1.00 0.00 H new ATOM 202 N ARG A 13 8.970 -1.447 1.107 1.00 0.00 N ATOM 203 CA ARG A 13 8.914 -2.657 1.940 1.00 0.00 C ATOM 204 C ARG A 13 8.390 -3.817 1.082 1.00 0.00 C ATOM 205 O ARG A 13 7.506 -3.659 0.242 1.00 0.00 O ATOM 206 CB ARG A 13 8.006 -2.444 3.158 1.00 0.00 C ATOM 207 CG ARG A 13 8.486 -3.281 4.351 1.00 0.00 C ATOM 208 CD ARG A 13 7.408 -3.577 5.405 1.00 0.00 C ATOM 209 NE ARG A 13 6.927 -2.413 6.179 1.00 0.00 N ATOM 210 CZ ARG A 13 7.475 -1.875 7.276 1.00 0.00 C ATOM 211 NH1 ARG A 13 8.695 -2.179 7.698 1.00 0.00 N ATOM 212 NH2 ARG A 13 6.834 -0.914 7.925 1.00 0.00 N ATOM 0 H ARG A 13 8.063 -0.997 0.979 1.00 0.00 H new ATOM 0 HA ARG A 13 9.913 -2.887 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.996 -1.388 3.429 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.982 -2.717 2.905 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.880 -4.227 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.313 -2.760 4.834 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.554 -4.035 4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.802 -4.315 6.103 1.00 0.00 H new ATOM 0 HE ARG A 13 6.076 -1.966 5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.261 -2.851 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.067 -1.741 8.541 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.928 -0.588 7.588 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.246 -0.500 8.761 1.00 0.00 H new ATOM 226 N GLU A 14 9.151 -4.886 1.208 1.00 0.00 N ATOM 227 CA GLU A 14 8.950 -6.158 0.486 1.00 0.00 C ATOM 228 C GLU A 14 7.877 -7.019 1.176 1.00 0.00 C ATOM 229 O GLU A 14 7.930 -7.256 2.379 1.00 0.00 O ATOM 230 CB GLU A 14 10.290 -6.891 0.432 1.00 0.00 C ATOM 231 CG GLU A 14 11.313 -6.120 -0.413 1.00 0.00 C ATOM 232 CD GLU A 14 12.764 -6.535 -0.148 1.00 0.00 C ATOM 233 OE1 GLU A 14 13.015 -7.742 0.055 1.00 0.00 O ATOM 234 OE2 GLU A 14 13.606 -5.610 -0.160 1.00 0.00 O ATOM 0 H GLU A 14 9.957 -4.909 1.833 1.00 0.00 H new ATOM 0 HA GLU A 14 8.596 -5.959 -0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.676 -7.023 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.146 -7.887 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.088 -6.271 -1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.207 -5.054 -0.214 1.00 0.00 H new ATOM 241 N PHE A 15 6.827 -7.260 0.412 1.00 0.00 N ATOM 242 CA PHE A 15 5.691 -8.113 0.825 1.00 0.00 C ATOM 243 C PHE A 15 5.594 -9.392 -0.016 1.00 0.00 C ATOM 244 O PHE A 15 5.538 -9.347 -1.241 1.00 0.00 O ATOM 245 CB PHE A 15 4.388 -7.332 0.669 1.00 0.00 C ATOM 246 CG PHE A 15 4.134 -6.356 1.820 1.00 0.00 C ATOM 247 CD1 PHE A 15 4.820 -5.150 1.900 1.00 0.00 C ATOM 248 CD2 PHE A 15 3.090 -6.622 2.696 1.00 0.00 C ATOM 249 CE1 PHE A 15 4.465 -4.212 2.862 1.00 0.00 C ATOM 250 CE2 PHE A 15 2.736 -5.687 3.659 1.00 0.00 C ATOM 251 CZ PHE A 15 3.426 -4.482 3.745 1.00 0.00 C ATOM 0 H PHE A 15 6.723 -6.872 -0.526 1.00 0.00 H new ATOM 0 HA PHE A 15 5.857 -8.397 1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.413 -6.779 -0.270 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.556 -8.033 0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.629 -4.942 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.553 -7.557 2.628 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.996 -3.274 2.924 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.925 -5.895 4.341 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.154 -3.757 4.498 1.00 0.00 H new ATOM 261 N ARG A 16 5.342 -10.477 0.701 1.00 0.00 N ATOM 262 CA ARG A 16 5.064 -11.812 0.109 1.00 0.00 C ATOM 263 C ARG A 16 3.578 -11.962 -0.306 1.00 0.00 C ATOM 264 O ARG A 16 2.919 -12.979 -0.109 1.00 0.00 O ATOM 265 CB ARG A 16 5.536 -12.881 1.102 1.00 0.00 C ATOM 266 CG ARG A 16 4.760 -12.906 2.426 1.00 0.00 C ATOM 267 CD ARG A 16 5.721 -13.028 3.604 1.00 0.00 C ATOM 268 NE ARG A 16 4.990 -13.518 4.784 1.00 0.00 N ATOM 269 CZ ARG A 16 5.505 -13.715 5.999 1.00 0.00 C ATOM 270 NH1 ARG A 16 6.713 -13.282 6.334 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.764 -14.272 6.945 1.00 0.00 N ATOM 0 H ARG A 16 5.321 -10.474 1.721 1.00 0.00 H new ATOM 0 HA ARG A 16 5.618 -11.937 -0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.454 -13.860 0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.592 -12.718 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.168 -11.996 2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.062 -13.743 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.533 -13.712 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.174 -12.060 3.819 1.00 0.00 H new ATOM 0 HE ARG A 16 3.999 -13.726 4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.282 -12.779 5.653 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.073 -13.452 7.273 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.803 -14.549 6.743 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.154 -14.424 7.875 1.00 0.00 H new ATOM 285 N SER A 17 3.046 -10.860 -0.819 1.00 0.00 N ATOM 286 CA SER A 17 1.607 -10.686 -1.108 1.00 0.00 C ATOM 287 C SER A 17 1.366 -9.949 -2.428 1.00 0.00 C ATOM 288 O SER A 17 2.253 -9.283 -2.954 1.00 0.00 O ATOM 289 CB SER A 17 0.938 -9.915 0.030 1.00 0.00 C ATOM 290 OG SER A 17 0.785 -10.778 1.158 1.00 0.00 O ATOM 0 H SER A 17 3.604 -10.039 -1.055 1.00 0.00 H new ATOM 0 HA SER A 17 1.173 -11.682 -1.197 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.540 -9.047 0.300 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.034 -9.541 -0.291 1.00 0.00 H new ATOM 0 HG SER A 17 0.358 -10.286 1.890 1.00 0.00 H new ATOM 296 N ALA A 18 0.158 -10.143 -2.940 1.00 0.00 N ATOM 297 CA ALA A 18 -0.320 -9.451 -4.155 1.00 0.00 C ATOM 298 C ALA A 18 -1.509 -8.527 -3.828 1.00 0.00 C ATOM 299 O ALA A 18 -1.302 -7.350 -3.549 1.00 0.00 O ATOM 300 CB ALA A 18 -0.632 -10.474 -5.254 1.00 0.00 C ATOM 0 H ALA A 18 -0.526 -10.781 -2.534 1.00 0.00 H new ATOM 0 HA ALA A 18 0.468 -8.803 -4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.984 -9.955 -6.145 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.270 -11.037 -5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.405 -11.159 -4.905 1.00 0.00 H new ATOM 306 N GLN A 19 -2.682 -9.120 -3.614 1.00 0.00 N ATOM 307 CA GLN A 19 -3.939 -8.392 -3.327 1.00 0.00 C ATOM 308 C GLN A 19 -3.887 -7.555 -2.028 1.00 0.00 C ATOM 309 O GLN A 19 -4.155 -6.356 -2.070 1.00 0.00 O ATOM 310 CB GLN A 19 -5.061 -9.432 -3.334 1.00 0.00 C ATOM 311 CG GLN A 19 -6.391 -8.879 -3.860 1.00 0.00 C ATOM 312 CD GLN A 19 -7.265 -8.243 -2.776 1.00 0.00 C ATOM 313 OE1 GLN A 19 -7.328 -8.679 -1.635 1.00 0.00 O ATOM 314 NE2 GLN A 19 -8.011 -7.226 -3.144 1.00 0.00 N ATOM 0 H GLN A 19 -2.799 -10.133 -3.633 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.117 -7.639 -4.094 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.758 -10.280 -3.949 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.206 -9.808 -2.321 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.186 -8.136 -4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.948 -9.687 -4.335 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.952 -6.869 -4.098 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.649 -6.794 -2.476 1.00 0.00 H new ATOM 323 N ALA A 20 -3.321 -8.141 -0.969 1.00 0.00 N ATOM 324 CA ALA A 20 -3.051 -7.435 0.306 1.00 0.00 C ATOM 325 C ALA A 20 -2.128 -6.208 0.147 1.00 0.00 C ATOM 326 O ALA A 20 -2.460 -5.119 0.609 1.00 0.00 O ATOM 327 CB ALA A 20 -2.452 -8.417 1.317 1.00 0.00 C ATOM 0 H ALA A 20 -3.033 -9.120 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.007 -7.053 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.253 -7.898 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.155 -9.231 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.520 -8.822 0.922 1.00 0.00 H new ATOM 333 N LEU A 21 -1.092 -6.360 -0.677 1.00 0.00 N ATOM 334 CA LEU A 21 -0.121 -5.287 -0.973 1.00 0.00 C ATOM 335 C LEU A 21 -0.692 -4.209 -1.918 1.00 0.00 C ATOM 336 O LEU A 21 -0.507 -3.022 -1.663 1.00 0.00 O ATOM 337 CB LEU A 21 1.180 -5.928 -1.486 1.00 0.00 C ATOM 338 CG LEU A 21 2.437 -5.041 -1.591 1.00 0.00 C ATOM 339 CD1 LEU A 21 2.475 -4.236 -2.893 1.00 0.00 C ATOM 340 CD2 LEU A 21 2.600 -4.126 -0.373 1.00 0.00 C ATOM 0 H LEU A 21 -0.894 -7.234 -1.165 1.00 0.00 H new ATOM 0 HA LEU A 21 0.102 -4.741 -0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.418 -6.767 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.980 -6.341 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 21 3.288 -5.722 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.379 -3.628 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.473 -4.918 -3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.600 -3.588 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.498 -3.520 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.731 -3.474 -0.289 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.687 -4.732 0.529 1.00 0.00 H new ATOM 352 N GLY A 22 -1.460 -4.644 -2.927 1.00 0.00 N ATOM 353 CA GLY A 22 -2.210 -3.742 -3.833 1.00 0.00 C ATOM 354 C GLY A 22 -3.155 -2.807 -3.055 1.00 0.00 C ATOM 355 O GLY A 22 -3.073 -1.586 -3.184 1.00 0.00 O ATOM 0 H GLY A 22 -1.583 -5.633 -3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.508 -3.146 -4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.788 -4.336 -4.541 1.00 0.00 H new ATOM 359 N GLY A 23 -3.910 -3.415 -2.130 1.00 0.00 N ATOM 360 CA GLY A 23 -4.753 -2.667 -1.170 1.00 0.00 C ATOM 361 C GLY A 23 -3.939 -1.724 -0.265 1.00 0.00 C ATOM 362 O GLY A 23 -4.323 -0.575 -0.063 1.00 0.00 O ATOM 0 H GLY A 23 -3.958 -4.428 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.493 -2.085 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.302 -3.374 -0.549 1.00 0.00 H new ATOM 366 N HIS A 24 -2.745 -2.175 0.127 1.00 0.00 N ATOM 367 CA HIS A 24 -1.907 -1.467 1.079 1.00 0.00 C ATOM 368 C HIS A 24 -1.322 -0.218 0.416 1.00 0.00 C ATOM 369 O HIS A 24 -1.090 0.790 1.081 1.00 0.00 O ATOM 370 CB HIS A 24 -0.834 -2.393 1.652 1.00 0.00 C ATOM 371 CG HIS A 24 0.310 -1.668 2.319 1.00 0.00 C ATOM 372 ND1 HIS A 24 0.638 -1.851 3.652 1.00 0.00 N ATOM 373 CD2 HIS A 24 1.200 -0.759 1.826 1.00 0.00 C ATOM 374 CE1 HIS A 24 1.678 -1.081 3.935 1.00 0.00 C ATOM 375 NE2 HIS A 24 2.024 -0.406 2.803 1.00 0.00 N ATOM 0 H HIS A 24 -2.337 -3.046 -0.212 1.00 0.00 H new ATOM 0 HA HIS A 24 -2.509 -1.138 1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.297 -3.064 2.376 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.438 -3.014 0.849 1.00 0.00 H new ATOM 0 HD1 HIS A 24 0.160 -2.473 4.304 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.229 -0.389 0.812 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.166 -1.002 4.895 1.00 0.00 H new ATOM 383 N MET A 25 -0.987 -0.347 -0.870 1.00 0.00 N ATOM 384 CA MET A 25 -0.558 0.769 -1.734 1.00 0.00 C ATOM 385 C MET A 25 -1.658 1.830 -1.898 1.00 0.00 C ATOM 386 O MET A 25 -1.402 3.019 -1.743 1.00 0.00 O ATOM 387 CB MET A 25 -0.121 0.213 -3.094 1.00 0.00 C ATOM 388 CG MET A 25 0.870 1.157 -3.783 1.00 0.00 C ATOM 389 SD MET A 25 2.020 0.298 -4.920 1.00 0.00 S ATOM 390 CE MET A 25 0.972 0.006 -6.328 1.00 0.00 C ATOM 0 H MET A 25 -1.005 -1.244 -1.354 1.00 0.00 H new ATOM 0 HA MET A 25 0.284 1.270 -1.257 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.338 -0.766 -2.959 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.995 0.071 -3.730 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.315 1.911 -4.341 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.447 1.684 -3.023 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.539 -0.511 -7.102 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.123 -0.608 -6.028 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.612 0.958 -6.717 1.00 0.00 H new ATOM 400 N ASN A 26 -2.894 1.368 -2.073 1.00 0.00 N ATOM 401 CA ASN A 26 -4.078 2.247 -2.153 1.00 0.00 C ATOM 402 C ASN A 26 -4.461 2.921 -0.817 1.00 0.00 C ATOM 403 O ASN A 26 -5.253 3.860 -0.802 1.00 0.00 O ATOM 404 CB ASN A 26 -5.243 1.459 -2.758 1.00 0.00 C ATOM 405 CG ASN A 26 -6.338 2.368 -3.328 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.141 3.508 -3.723 1.00 0.00 O ATOM 407 ND2 ASN A 26 -7.535 1.844 -3.421 1.00 0.00 N ATOM 0 H ASN A 26 -3.112 0.376 -2.164 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.821 3.083 -2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.866 0.811 -3.549 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.674 0.812 -1.994 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.300 2.387 -3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.702 0.893 -3.092 1.00 0.00 H new ATOM 414 N VAL A 27 -4.045 2.328 0.304 1.00 0.00 N ATOM 415 CA VAL A 27 -4.164 2.989 1.622 1.00 0.00 C ATOM 416 C VAL A 27 -3.173 4.157 1.843 1.00 0.00 C ATOM 417 O VAL A 27 -3.297 4.872 2.839 1.00 0.00 O ATOM 418 CB VAL A 27 -4.209 1.949 2.767 1.00 0.00 C ATOM 419 CG1 VAL A 27 -2.860 1.568 3.390 1.00 0.00 C ATOM 420 CG2 VAL A 27 -5.199 2.396 3.845 1.00 0.00 C ATOM 0 H VAL A 27 -3.625 1.399 0.335 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.128 3.497 1.634 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.545 1.028 2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.018 0.834 4.180 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.212 1.143 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.389 2.457 3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.223 1.657 4.646 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.887 3.359 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.193 2.491 3.409 1.00 0.00 H new ATOM 430 N HIS A 28 -2.134 4.265 1.002 1.00 0.00 N ATOM 431 CA HIS A 28 -1.141 5.323 1.089 1.00 0.00 C ATOM 432 C HIS A 28 -1.821 6.682 0.916 1.00 0.00 C ATOM 433 O HIS A 28 -2.025 7.139 -0.207 1.00 0.00 O ATOM 434 CB HIS A 28 -0.012 5.092 0.083 1.00 0.00 C ATOM 435 CG HIS A 28 0.871 3.911 0.410 1.00 0.00 C ATOM 436 ND1 HIS A 28 1.093 3.478 1.704 1.00 0.00 N ATOM 437 CD2 HIS A 28 1.584 3.080 -0.403 1.00 0.00 C ATOM 438 CE1 HIS A 28 1.906 2.431 1.662 1.00 0.00 C ATOM 439 NE2 HIS A 28 2.208 2.186 0.354 1.00 0.00 N ATOM 0 H HIS A 28 -1.966 3.610 0.239 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.678 5.311 2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.445 4.945 -0.906 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.604 5.990 0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.633 3.139 -1.480 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.266 1.871 2.513 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.814 1.439 0.014 1.00 0.00 H new