USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 173 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 12 CYS SG : rot 146:sc= 2.08 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 15 CYS SG : rot -49:sc= 1.28 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.0654 K(o=3.3,f=-1.3) USER MOD Set 1.5: A 29 MET CE :methyl 154:sc= -0.103 (180deg=-0.0853) USER MOD Set 2.1: A 17 TYR OH : rot -136:sc= 0.531 USER MOD Set 2.2: A 19 THR OG1 : rot 157:sc= 0.867 USER MOD Set 2.3: A 24 ASN : amide:sc= 1.31 K(o=2.7,f=-0.42) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 2.34 (180deg=2.17) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00924 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -6.012 -5.994 -3.126 1.00 0.00 N ATOM 91 CA PRO A 9 -5.473 -5.635 -4.440 1.00 0.00 C ATOM 92 C PRO A 9 -4.198 -4.774 -4.395 1.00 0.00 C ATOM 93 O PRO A 9 -3.281 -5.012 -5.186 1.00 0.00 O ATOM 94 CB PRO A 9 -6.607 -4.907 -5.169 1.00 0.00 C ATOM 95 CG PRO A 9 -7.408 -4.304 -4.023 1.00 0.00 C ATOM 96 CD PRO A 9 -7.318 -5.386 -2.956 1.00 0.00 C ATOM 0 HA PRO A 9 -5.152 -6.540 -4.956 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.228 -4.141 -5.845 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.209 -5.591 -5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.982 -3.361 -3.682 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.440 -4.102 -4.311 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.426 -4.962 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.112 -6.123 -3.077 1.00 0.00 H new ATOM 104 N PHE A 10 -4.112 -3.791 -3.490 1.00 0.00 N ATOM 105 CA PHE A 10 -3.008 -2.826 -3.435 1.00 0.00 C ATOM 106 C PHE A 10 -2.120 -3.096 -2.233 1.00 0.00 C ATOM 107 O PHE A 10 -2.341 -2.590 -1.133 1.00 0.00 O ATOM 108 CB PHE A 10 -3.550 -1.396 -3.503 1.00 0.00 C ATOM 109 CG PHE A 10 -4.389 -1.164 -4.737 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.758 -1.094 -5.992 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.790 -1.127 -4.650 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.529 -1.004 -7.160 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.562 -1.049 -5.821 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.933 -0.986 -7.078 1.00 0.00 C ATOM 0 H PHE A 10 -4.816 -3.642 -2.767 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.366 -2.947 -4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.149 -1.193 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.717 -0.693 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.680 -1.110 -6.056 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.273 -1.158 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.044 -0.948 -8.123 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.640 -1.037 -5.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.527 -0.924 -7.978 1.00 0.00 H new ATOM 124 N LYS A 11 -1.108 -3.920 -2.495 1.00 0.00 N ATOM 125 CA LYS A 11 -0.043 -4.337 -1.582 1.00 0.00 C ATOM 126 C LYS A 11 1.142 -3.370 -1.708 1.00 0.00 C ATOM 127 O LYS A 11 1.707 -3.206 -2.793 1.00 0.00 O ATOM 128 CB LYS A 11 0.302 -5.807 -1.911 1.00 0.00 C ATOM 129 CG LYS A 11 0.967 -6.623 -0.792 1.00 0.00 C ATOM 130 CD LYS A 11 2.375 -6.162 -0.411 1.00 0.00 C ATOM 131 CE LYS A 11 3.003 -7.201 0.519 1.00 0.00 C ATOM 132 NZ LYS A 11 4.385 -6.829 0.897 1.00 0.00 N ATOM 0 H LYS A 11 -1.002 -4.345 -3.416 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.348 -4.296 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.617 -6.315 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.962 -5.816 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.334 -6.581 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.013 -7.667 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.986 -6.039 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.333 -5.191 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.394 -7.301 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.009 -8.174 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.731 -7.480 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.002 -6.889 0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.394 -5.856 1.265 1.00 0.00 H new ATOM 146 N CYS A 12 1.495 -2.731 -0.597 1.00 0.00 N ATOM 147 CA CYS A 12 2.640 -1.833 -0.430 1.00 0.00 C ATOM 148 C CYS A 12 3.954 -2.459 -0.948 1.00 0.00 C ATOM 149 O CYS A 12 4.255 -3.632 -0.708 1.00 0.00 O ATOM 150 CB CYS A 12 2.699 -1.474 1.062 1.00 0.00 C ATOM 151 SG CYS A 12 4.038 -0.309 1.465 1.00 0.00 S ATOM 0 H CYS A 12 0.959 -2.830 0.265 1.00 0.00 H new ATOM 0 HA CYS A 12 2.517 -0.931 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.745 -1.040 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.832 -2.386 1.644 1.00 0.00 H new ATOM 0 HG CYS A 12 3.658 0.472 2.432 1.00 0.00 H new ATOM 156 N SER A 13 4.753 -1.666 -1.667 1.00 0.00 N ATOM 157 CA SER A 13 6.058 -2.085 -2.204 1.00 0.00 C ATOM 158 C SER A 13 7.183 -2.070 -1.157 1.00 0.00 C ATOM 159 O SER A 13 8.309 -2.480 -1.452 1.00 0.00 O ATOM 160 CB SER A 13 6.422 -1.221 -3.418 1.00 0.00 C ATOM 161 OG SER A 13 6.465 0.154 -3.072 1.00 0.00 O ATOM 0 H SER A 13 4.512 -0.702 -1.897 1.00 0.00 H new ATOM 0 HA SER A 13 5.958 -3.125 -2.513 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.390 -1.531 -3.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.691 -1.377 -4.211 1.00 0.00 H new ATOM 0 HG SER A 13 6.701 0.683 -3.863 1.00 0.00 H new ATOM 167 N LEU A 14 6.889 -1.610 0.066 1.00 0.00 N ATOM 168 CA LEU A 14 7.863 -1.342 1.134 1.00 0.00 C ATOM 169 C LEU A 14 7.626 -2.220 2.369 1.00 0.00 C ATOM 170 O LEU A 14 8.585 -2.678 2.997 1.00 0.00 O ATOM 171 CB LEU A 14 7.761 0.141 1.530 1.00 0.00 C ATOM 172 CG LEU A 14 7.891 1.121 0.346 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.526 2.539 0.770 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.306 1.123 -0.230 1.00 0.00 C ATOM 0 H LEU A 14 5.931 -1.406 0.350 1.00 0.00 H new ATOM 0 HA LEU A 14 8.858 -1.578 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.803 0.309 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.539 0.365 2.260 1.00 0.00 H new ATOM 0 HG LEU A 14 7.198 0.780 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.626 3.211 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.497 2.558 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.194 2.864 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.359 1.825 -1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.013 1.423 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.557 0.123 -0.583 1.00 0.00 H new ATOM 186 N CYS A 15 6.353 -2.444 2.703 1.00 0.00 N ATOM 187 CA CYS A 15 5.908 -3.233 3.854 1.00 0.00 C ATOM 188 C CYS A 15 4.779 -4.229 3.524 1.00 0.00 C ATOM 189 O CYS A 15 4.410 -4.433 2.366 1.00 0.00 O ATOM 190 CB CYS A 15 5.577 -2.273 5.007 1.00 0.00 C ATOM 191 SG CYS A 15 3.969 -1.491 4.820 1.00 0.00 S ATOM 0 H CYS A 15 5.576 -2.067 2.160 1.00 0.00 H new ATOM 0 HA CYS A 15 6.722 -3.886 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.602 -2.821 5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.346 -1.503 5.065 1.00 0.00 H new ATOM 0 HG CYS A 15 3.859 -1.006 3.619 1.00 0.00 H new ATOM 196 N GLU A 16 4.255 -4.895 4.552 1.00 0.00 N ATOM 197 CA GLU A 16 3.191 -5.903 4.447 1.00 0.00 C ATOM 198 C GLU A 16 1.768 -5.311 4.455 1.00 0.00 C ATOM 199 O GLU A 16 0.781 -6.050 4.487 1.00 0.00 O ATOM 200 CB GLU A 16 3.410 -6.977 5.529 1.00 0.00 C ATOM 201 CG GLU A 16 3.112 -8.404 5.042 1.00 0.00 C ATOM 202 CD GLU A 16 4.286 -8.988 4.228 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.561 -8.496 3.106 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.942 -9.948 4.703 1.00 0.00 O ATOM 0 H GLU A 16 4.566 -4.746 5.512 1.00 0.00 H new ATOM 0 HA GLU A 16 3.263 -6.372 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.442 -6.928 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.775 -6.753 6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.909 -9.046 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.211 -8.398 4.428 1.00 0.00 H new ATOM 211 N TYR A 17 1.646 -3.981 4.397 1.00 0.00 N ATOM 212 CA TYR A 17 0.364 -3.287 4.252 1.00 0.00 C ATOM 213 C TYR A 17 -0.335 -3.618 2.927 1.00 0.00 C ATOM 214 O TYR A 17 0.301 -3.650 1.870 1.00 0.00 O ATOM 215 CB TYR A 17 0.615 -1.784 4.356 1.00 0.00 C ATOM 216 CG TYR A 17 -0.617 -0.893 4.277 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.280 -0.549 5.468 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.056 -0.352 3.046 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.352 0.358 5.438 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.132 0.567 3.007 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.772 0.925 4.217 1.00 0.00 C ATOM 222 OH TYR A 17 -3.788 1.826 4.247 1.00 0.00 O ATOM 0 H TYR A 17 2.445 -3.349 4.450 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.302 -3.623 5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.122 -1.585 5.300 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.300 -1.494 3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.965 -0.982 6.406 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.566 -0.642 2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.857 0.623 6.355 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.459 0.988 2.068 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.413 1.639 3.516 1.00 0.00 H new ATOM 232 N ALA A 18 -1.655 -3.820 2.971 1.00 0.00 N ATOM 233 CA ALA A 18 -2.473 -3.940 1.769 1.00 0.00 C ATOM 234 C ALA A 18 -3.920 -3.464 1.967 1.00 0.00 C ATOM 235 O ALA A 18 -4.525 -3.700 3.017 1.00 0.00 O ATOM 236 CB ALA A 18 -2.423 -5.379 1.249 1.00 0.00 C ATOM 0 H ALA A 18 -2.182 -3.904 3.840 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.048 -3.271 1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.036 -5.463 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.393 -5.644 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.805 -6.056 2.013 1.00 0.00 H new ATOM 242 N THR A 19 -4.488 -2.843 0.934 1.00 0.00 N ATOM 243 CA THR A 19 -5.799 -2.167 0.960 1.00 0.00 C ATOM 244 C THR A 19 -6.621 -2.426 -0.309 1.00 0.00 C ATOM 245 O THR A 19 -6.075 -2.801 -1.351 1.00 0.00 O ATOM 246 CB THR A 19 -5.601 -0.660 1.187 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.838 0.013 1.203 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.726 -0.010 0.128 1.00 0.00 C ATOM 0 H THR A 19 -4.038 -2.791 0.020 1.00 0.00 H new ATOM 0 HA THR A 19 -6.371 -2.587 1.788 1.00 0.00 H new ATOM 0 HB THR A 19 -5.101 -0.573 2.152 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.746 0.856 1.695 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.624 1.054 0.343 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.741 -0.477 0.133 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.184 -0.139 -0.852 1.00 0.00 H new ATOM 256 N ARG A 20 -7.941 -2.209 -0.226 1.00 0.00 N ATOM 257 CA ARG A 20 -8.911 -2.280 -1.339 1.00 0.00 C ATOM 258 C ARG A 20 -8.933 -1.032 -2.233 1.00 0.00 C ATOM 259 O ARG A 20 -9.490 -1.099 -3.327 1.00 0.00 O ATOM 260 CB ARG A 20 -10.316 -2.577 -0.774 1.00 0.00 C ATOM 261 CG ARG A 20 -10.487 -4.014 -0.248 1.00 0.00 C ATOM 262 CD ARG A 20 -10.537 -5.086 -1.353 1.00 0.00 C ATOM 263 NE ARG A 20 -11.744 -4.969 -2.198 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.941 -5.487 -1.969 1.00 0.00 C ATOM 265 NH1 ARG A 20 -13.206 -6.192 -0.906 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.908 -5.301 -2.820 1.00 0.00 N ATOM 0 H ARG A 20 -8.387 -1.967 0.659 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.585 -3.091 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.527 -1.877 0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.056 -2.396 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.663 -4.243 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.405 -4.068 0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.649 -5.000 -1.979 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.511 -6.076 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.643 -4.427 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.478 -6.362 -0.212 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.142 -6.573 -0.767 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.745 -4.755 -3.666 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.829 -5.701 -2.641 1.00 0.00 H new ATOM 280 N SER A 21 -8.327 0.081 -1.805 1.00 0.00 N ATOM 281 CA SER A 21 -8.306 1.355 -2.549 1.00 0.00 C ATOM 282 C SER A 21 -6.888 1.791 -2.924 1.00 0.00 C ATOM 283 O SER A 21 -6.006 1.915 -2.071 1.00 0.00 O ATOM 284 CB SER A 21 -9.032 2.440 -1.748 1.00 0.00 C ATOM 285 OG SER A 21 -8.802 3.724 -2.314 1.00 0.00 O ATOM 0 H SER A 21 -7.827 0.127 -0.917 1.00 0.00 H new ATOM 0 HA SER A 21 -8.833 1.199 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.102 2.231 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.688 2.426 -0.714 1.00 0.00 H new ATOM 0 HG SER A 21 -9.275 4.403 -1.789 1.00 0.00 H new ATOM 291 N LYS A 22 -6.676 2.092 -4.210 1.00 0.00 N ATOM 292 CA LYS A 22 -5.390 2.571 -4.741 1.00 0.00 C ATOM 293 C LYS A 22 -5.010 3.938 -4.163 1.00 0.00 C ATOM 294 O LYS A 22 -3.847 4.167 -3.833 1.00 0.00 O ATOM 295 CB LYS A 22 -5.478 2.588 -6.276 1.00 0.00 C ATOM 296 CG LYS A 22 -4.096 2.616 -6.945 1.00 0.00 C ATOM 297 CD LYS A 22 -4.242 2.481 -8.469 1.00 0.00 C ATOM 298 CE LYS A 22 -2.909 2.183 -9.167 1.00 0.00 C ATOM 299 NZ LYS A 22 -1.960 3.326 -9.103 1.00 0.00 N ATOM 0 H LYS A 22 -7.401 2.009 -4.923 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.591 1.895 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.024 1.708 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.050 3.460 -6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.585 3.548 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.480 1.804 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.951 1.684 -8.693 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.661 3.403 -8.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.450 1.308 -8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.098 1.931 -10.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.077 3.071 -9.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.384 4.155 -9.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.755 3.552 -8.109 1.00 0.00 H new ATOM 313 N SER A 23 -6.000 4.808 -3.951 1.00 0.00 N ATOM 314 CA SER A 23 -5.837 6.113 -3.292 1.00 0.00 C ATOM 315 C SER A 23 -5.510 5.982 -1.799 1.00 0.00 C ATOM 316 O SER A 23 -4.768 6.803 -1.258 1.00 0.00 O ATOM 317 CB SER A 23 -7.107 6.954 -3.467 1.00 0.00 C ATOM 318 OG SER A 23 -7.345 7.193 -4.846 1.00 0.00 O ATOM 0 H SER A 23 -6.961 4.624 -4.238 1.00 0.00 H new ATOM 0 HA SER A 23 -4.991 6.607 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.959 6.436 -3.027 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.002 7.901 -2.938 1.00 0.00 H new ATOM 0 HG SER A 23 -8.159 7.729 -4.949 1.00 0.00 H new ATOM 324 N ASN A 24 -5.999 4.929 -1.135 1.00 0.00 N ATOM 325 CA ASN A 24 -5.660 4.632 0.258 1.00 0.00 C ATOM 326 C ASN A 24 -4.220 4.103 0.396 1.00 0.00 C ATOM 327 O ASN A 24 -3.482 4.580 1.260 1.00 0.00 O ATOM 328 CB ASN A 24 -6.709 3.662 0.816 1.00 0.00 C ATOM 329 CG ASN A 24 -6.522 3.386 2.292 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.100 2.308 2.675 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.825 4.325 3.158 1.00 0.00 N ATOM 0 H ASN A 24 -6.643 4.257 -1.552 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.683 5.548 0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.704 4.075 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.659 2.723 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.708 4.155 4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.178 5.225 2.832 1.00 0.00 H new ATOM 338 N LEU A 25 -3.767 3.209 -0.497 1.00 0.00 N ATOM 339 CA LEU A 25 -2.348 2.829 -0.554 1.00 0.00 C ATOM 340 C LEU A 25 -1.463 4.040 -0.845 1.00 0.00 C ATOM 341 O LEU A 25 -0.462 4.248 -0.173 1.00 0.00 O ATOM 342 CB LEU A 25 -2.080 1.706 -1.578 1.00 0.00 C ATOM 343 CG LEU A 25 -0.586 1.347 -1.698 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.045 0.998 -0.348 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.344 0.179 -2.650 1.00 0.00 C ATOM 0 H LEU A 25 -4.357 2.740 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.092 2.438 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.640 0.817 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.454 2.015 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.115 2.246 -2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.098 0.753 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.041 1.851 0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.471 0.141 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.724 -0.035 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.874 -0.702 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.709 0.438 -3.644 1.00 0.00 H new ATOM 357 N LYS A 26 -1.853 4.880 -1.798 1.00 0.00 N ATOM 358 CA LYS A 26 -1.131 6.122 -2.146 1.00 0.00 C ATOM 359 C LYS A 26 -0.930 7.028 -0.925 1.00 0.00 C ATOM 360 O LYS A 26 0.140 7.614 -0.761 1.00 0.00 O ATOM 361 CB LYS A 26 -1.874 6.818 -3.301 1.00 0.00 C ATOM 362 CG LYS A 26 -1.245 8.132 -3.807 1.00 0.00 C ATOM 363 CD LYS A 26 -1.705 9.424 -3.097 1.00 0.00 C ATOM 364 CE LYS A 26 -3.217 9.705 -3.158 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.691 9.983 -4.543 1.00 0.00 N ATOM 0 H LYS A 26 -2.688 4.725 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.123 5.879 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.939 6.122 -4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.894 7.026 -2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.162 8.054 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.463 8.229 -4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.404 9.371 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.177 10.269 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.759 8.848 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.451 10.557 -2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.715 10.166 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.196 10.817 -4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.494 9.161 -5.149 1.00 0.00 H new ATOM 379 N ALA A 27 -1.912 7.092 -0.028 1.00 0.00 N ATOM 380 CA ALA A 27 -1.804 7.843 1.223 1.00 0.00 C ATOM 381 C ALA A 27 -0.843 7.164 2.217 1.00 0.00 C ATOM 382 O ALA A 27 -0.015 7.829 2.838 1.00 0.00 O ATOM 383 CB ALA A 27 -3.211 8.009 1.810 1.00 0.00 C ATOM 0 H ALA A 27 -2.809 6.622 -0.148 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.377 8.826 1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.152 8.567 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.839 8.551 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.644 7.027 2.001 1.00 0.00 H new ATOM 389 N HIS A 28 -0.878 5.832 2.304 1.00 0.00 N ATOM 390 CA HIS A 28 0.055 5.028 3.100 1.00 0.00 C ATOM 391 C HIS A 28 1.508 5.120 2.583 1.00 0.00 C ATOM 392 O HIS A 28 2.456 5.195 3.366 1.00 0.00 O ATOM 393 CB HIS A 28 -0.473 3.590 3.132 1.00 0.00 C ATOM 394 CG HIS A 28 0.514 2.617 3.704 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.665 2.293 5.029 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.466 1.935 3.000 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.681 1.427 5.133 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.217 1.176 3.913 1.00 0.00 N ATOM 0 H HIS A 28 -1.572 5.269 1.812 1.00 0.00 H new ATOM 0 HA HIS A 28 0.103 5.420 4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.390 3.558 3.721 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.734 3.282 2.120 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.101 2.650 5.801 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.615 1.973 1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.025 0.990 6.059 1.00 0.00 H new ATOM 406 N MET A 29 1.704 5.195 1.266 1.00 0.00 N ATOM 407 CA MET A 29 3.012 5.401 0.631 1.00 0.00 C ATOM 408 C MET A 29 3.587 6.789 0.976 1.00 0.00 C ATOM 409 O MET A 29 4.794 6.926 1.158 1.00 0.00 O ATOM 410 CB MET A 29 2.889 5.216 -0.889 1.00 0.00 C ATOM 411 CG MET A 29 2.319 3.852 -1.322 1.00 0.00 C ATOM 412 SD MET A 29 3.413 2.744 -2.239 1.00 0.00 S ATOM 413 CE MET A 29 4.511 2.318 -0.879 1.00 0.00 C ATOM 0 H MET A 29 0.942 5.113 0.593 1.00 0.00 H new ATOM 0 HA MET A 29 3.707 4.657 1.019 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.252 6.005 -1.288 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.874 5.343 -1.339 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.983 3.328 -0.427 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.436 4.035 -1.934 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.957 1.341 -1.064 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.298 3.067 -0.799 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.943 2.287 0.051 1.00 0.00 H new ATOM 423 N ASN A 30 2.731 7.802 1.168 1.00 0.00 N ATOM 424 CA ASN A 30 3.135 9.119 1.677 1.00 0.00 C ATOM 425 C ASN A 30 3.463 9.116 3.187 1.00 0.00 C ATOM 426 O ASN A 30 4.240 9.964 3.630 1.00 0.00 O ATOM 427 CB ASN A 30 2.075 10.175 1.315 1.00 0.00 C ATOM 428 CG ASN A 30 2.210 10.675 -0.114 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.839 11.690 -0.381 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.642 9.992 -1.081 1.00 0.00 N ATOM 0 H ASN A 30 1.732 7.730 0.973 1.00 0.00 H new ATOM 0 HA ASN A 30 4.071 9.384 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.081 9.749 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.159 11.018 2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.727 10.309 -2.047 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.116 9.145 -0.866 1.00 0.00 H new