USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 80:sc= -1.28 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -1.03 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.12 K(o=-12,f=-14) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.67! C(o=-12!,f=-13!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0359 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.229 (180deg=-0.784) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.15 K(o=-1.1,f=-2.7!) USER MOD Single : A 30 THR OG1 : rot 70:sc= 0.322 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.930 -6.496 -8.389 1.00 0.00 N ATOM 103 CA LYS A 11 -3.177 -7.184 -7.347 1.00 0.00 C ATOM 104 C LYS A 11 -4.046 -7.424 -6.116 1.00 0.00 C ATOM 105 O LYS A 11 -5.050 -6.746 -5.894 1.00 0.00 O ATOM 106 CB LYS A 11 -1.940 -6.369 -6.960 1.00 0.00 C ATOM 107 CG LYS A 11 -0.776 -6.540 -7.920 1.00 0.00 C ATOM 108 CD LYS A 11 0.120 -5.312 -7.933 1.00 0.00 C ATOM 109 CE LYS A 11 1.006 -5.282 -9.168 1.00 0.00 C ATOM 110 NZ LYS A 11 2.018 -6.375 -9.153 1.00 0.00 N ATOM 0 HA LYS A 11 -2.860 -8.150 -7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.210 -5.314 -6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.621 -6.661 -5.959 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.192 -7.415 -7.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.156 -6.725 -8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.494 -4.412 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.742 -5.304 -7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.387 -5.373 -10.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.513 -4.319 -9.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.602 -6.319 -10.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.625 -6.274 -8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.535 -7.295 -9.122 1.00 0.00 H new ATOM 124 N PRO A 12 -3.652 -8.409 -5.296 1.00 0.00 N ATOM 125 CA PRO A 12 -4.381 -8.759 -4.072 1.00 0.00 C ATOM 126 C PRO A 12 -4.260 -7.684 -2.998 1.00 0.00 C ATOM 127 O PRO A 12 -5.212 -7.415 -2.265 1.00 0.00 O ATOM 128 CB PRO A 12 -3.702 -10.052 -3.613 1.00 0.00 C ATOM 129 CG PRO A 12 -2.330 -9.985 -4.190 1.00 0.00 C ATOM 130 CD PRO A 12 -2.466 -9.257 -5.499 1.00 0.00 C ATOM 0 HA PRO A 12 -5.451 -8.863 -4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.671 -10.118 -2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.240 -10.930 -3.971 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.650 -9.459 -3.520 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.920 -10.984 -4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.580 -8.662 -5.722 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.604 -9.948 -6.331 1.00 0.00 H new ATOM 138 N TYR A 13 -3.085 -7.071 -2.910 1.00 0.00 N ATOM 139 CA TYR A 13 -2.839 -6.026 -1.924 1.00 0.00 C ATOM 140 C TYR A 13 -3.090 -4.644 -2.520 1.00 0.00 C ATOM 141 O TYR A 13 -2.768 -4.389 -3.680 1.00 0.00 O ATOM 142 CB TYR A 13 -1.404 -6.115 -1.401 1.00 0.00 C ATOM 143 CG TYR A 13 -1.047 -7.474 -0.841 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.406 -7.828 0.454 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.351 -8.401 -1.605 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.082 -9.068 0.971 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.023 -9.644 -1.097 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.391 -9.972 0.192 1.00 0.00 C ATOM 149 OH TYR A 13 -0.065 -11.208 0.702 1.00 0.00 O ATOM 0 H TYR A 13 -2.287 -7.280 -3.510 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.530 -6.175 -1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.715 -5.873 -2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.262 -5.363 -0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.947 -7.122 1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.061 -8.147 -2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.368 -9.328 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.518 -10.354 -1.705 1.00 0.00 H new ATOM 0 HH TYR A 13 0.420 -11.724 0.024 1.00 0.00 H new ATOM 159 N ARG A 14 -3.667 -3.757 -1.717 1.00 0.00 N ATOM 160 CA ARG A 14 -3.962 -2.401 -2.163 1.00 0.00 C ATOM 161 C ARG A 14 -3.813 -1.405 -1.016 1.00 0.00 C ATOM 162 O ARG A 14 -4.276 -1.652 0.098 1.00 0.00 O ATOM 163 CB ARG A 14 -5.379 -2.327 -2.736 1.00 0.00 C ATOM 164 CG ARG A 14 -5.819 -0.916 -3.093 1.00 0.00 C ATOM 165 CD ARG A 14 -6.499 -0.231 -1.918 1.00 0.00 C ATOM 166 NE ARG A 14 -7.467 0.772 -2.355 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.496 1.170 -1.616 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.690 0.654 -0.410 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.334 2.087 -2.083 1.00 0.00 N ATOM 0 H ARG A 14 -3.940 -3.953 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.247 -2.139 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.435 -2.952 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.077 -2.744 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.953 -0.332 -3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.503 -0.950 -3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.003 -0.978 -1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.745 0.242 -1.289 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.346 1.189 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.048 -0.051 -0.047 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.481 0.962 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.188 2.486 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.124 2.392 -1.515 1.00 0.00 H new ATOM 183 N CYS A 15 -3.164 -0.280 -1.297 1.00 0.00 N ATOM 184 CA CYS A 15 -2.952 0.752 -0.289 1.00 0.00 C ATOM 185 C CYS A 15 -4.248 1.504 0.000 1.00 0.00 C ATOM 186 O CYS A 15 -4.731 2.273 -0.831 1.00 0.00 O ATOM 187 CB CYS A 15 -1.874 1.733 -0.754 1.00 0.00 C ATOM 188 SG CYS A 15 -1.111 2.692 0.594 1.00 0.00 S ATOM 0 H CYS A 15 -2.776 -0.060 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.622 0.266 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.095 1.179 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.313 2.424 -1.474 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.217 1.963 1.193 1.00 0.00 H new ATOM 193 N ALA A 16 -4.807 1.275 1.184 1.00 0.00 N ATOM 194 CA ALA A 16 -6.045 1.931 1.585 1.00 0.00 C ATOM 195 C ALA A 16 -5.861 3.442 1.673 1.00 0.00 C ATOM 196 O ALA A 16 -6.835 4.192 1.729 1.00 0.00 O ATOM 197 CB ALA A 16 -6.529 1.377 2.916 1.00 0.00 C ATOM 0 H ALA A 16 -4.421 0.640 1.882 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.799 1.727 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.454 1.876 3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.709 0.306 2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.771 1.551 3.680 1.00 0.00 H new ATOM 203 N GLU A 17 -4.607 3.882 1.687 1.00 0.00 N ATOM 204 CA GLU A 17 -4.297 5.304 1.771 1.00 0.00 C ATOM 205 C GLU A 17 -4.538 5.993 0.431 1.00 0.00 C ATOM 206 O GLU A 17 -5.427 6.836 0.304 1.00 0.00 O ATOM 207 CB GLU A 17 -2.845 5.508 2.207 1.00 0.00 C ATOM 208 CG GLU A 17 -2.608 5.231 3.683 1.00 0.00 C ATOM 209 CD GLU A 17 -3.025 6.390 4.567 1.00 0.00 C ATOM 210 OE1 GLU A 17 -2.754 7.550 4.193 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.622 6.136 5.635 1.00 0.00 O ATOM 0 H GLU A 17 -3.789 3.274 1.641 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.958 5.750 2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.202 4.856 1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.549 6.533 1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.161 4.338 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.551 5.018 3.844 1.00 0.00 H new ATOM 218 N CYS A 18 -3.740 5.629 -0.567 1.00 0.00 N ATOM 219 CA CYS A 18 -3.864 6.212 -1.898 1.00 0.00 C ATOM 220 C CYS A 18 -4.662 5.295 -2.821 1.00 0.00 C ATOM 221 O CYS A 18 -5.593 5.734 -3.495 1.00 0.00 O ATOM 222 CB CYS A 18 -2.479 6.473 -2.494 1.00 0.00 C ATOM 223 SG CYS A 18 -1.400 5.007 -2.539 1.00 0.00 S ATOM 0 H CYS A 18 -3.000 4.933 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.397 7.158 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.598 6.855 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.988 7.255 -1.915 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.441 4.402 -1.389 1.00 0.00 H new ATOM 228 N GLY A 19 -4.290 4.019 -2.844 1.00 0.00 N ATOM 229 CA GLY A 19 -4.981 3.060 -3.686 1.00 0.00 C ATOM 230 C GLY A 19 -4.051 2.372 -4.665 1.00 0.00 C ATOM 231 O GLY A 19 -4.456 2.013 -5.772 1.00 0.00 O ATOM 0 H GLY A 19 -3.523 3.632 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.462 2.310 -3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.772 3.569 -4.237 1.00 0.00 H new ATOM 235 N LYS A 20 -2.799 2.188 -4.260 1.00 0.00 N ATOM 236 CA LYS A 20 -1.807 1.539 -5.109 1.00 0.00 C ATOM 237 C LYS A 20 -2.064 0.038 -5.197 1.00 0.00 C ATOM 238 O LYS A 20 -3.031 -0.469 -4.629 1.00 0.00 O ATOM 239 CB LYS A 20 -0.398 1.795 -4.569 1.00 0.00 C ATOM 240 CG LYS A 20 0.253 3.045 -5.135 1.00 0.00 C ATOM 241 CD LYS A 20 1.765 2.908 -5.195 1.00 0.00 C ATOM 242 CE LYS A 20 2.205 2.107 -6.411 1.00 0.00 C ATOM 243 NZ LYS A 20 1.768 2.746 -7.683 1.00 0.00 N ATOM 0 H LYS A 20 -2.447 2.480 -3.348 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.889 1.963 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.444 1.879 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.231 0.934 -4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.136 3.238 -6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.011 3.905 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.220 3.898 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.123 2.421 -4.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.291 2.009 -6.408 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.794 1.099 -6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.401 2.453 -8.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.795 2.451 -7.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.802 3.780 -7.581 1.00 0.00 H new ATOM 257 N ALA A 21 -1.193 -0.666 -5.911 1.00 0.00 N ATOM 258 CA ALA A 21 -1.324 -2.109 -6.070 1.00 0.00 C ATOM 259 C ALA A 21 0.001 -2.814 -5.801 1.00 0.00 C ATOM 260 O ALA A 21 1.052 -2.384 -6.277 1.00 0.00 O ATOM 261 CB ALA A 21 -1.828 -2.442 -7.466 1.00 0.00 C ATOM 0 H ALA A 21 -0.388 -0.260 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.050 -2.466 -5.339 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.921 -3.523 -7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.801 -1.977 -7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.123 -2.065 -8.207 1.00 0.00 H new ATOM 267 N PHE A 22 -0.056 -3.899 -5.035 1.00 0.00 N ATOM 268 CA PHE A 22 1.140 -4.662 -4.702 1.00 0.00 C ATOM 269 C PHE A 22 0.858 -6.161 -4.744 1.00 0.00 C ATOM 270 O PHE A 22 -0.193 -6.621 -4.295 1.00 0.00 O ATOM 271 CB PHE A 22 1.653 -4.268 -3.315 1.00 0.00 C ATOM 272 CG PHE A 22 2.107 -2.838 -3.229 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.201 -1.826 -2.956 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.438 -2.507 -3.420 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.615 -0.510 -2.876 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.859 -1.193 -3.341 1.00 0.00 C ATOM 277 CZ PHE A 22 2.946 -0.193 -3.068 1.00 0.00 C ATOM 0 H PHE A 22 -0.918 -4.269 -4.634 1.00 0.00 H new ATOM 0 HA PHE A 22 1.905 -4.432 -5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.863 -4.435 -2.583 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.482 -4.921 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.160 -2.068 -2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.156 -3.285 -3.633 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.899 0.270 -2.664 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.900 -0.948 -3.492 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.272 0.835 -3.005 1.00 0.00 H new ATOM 287 N THR A 23 1.804 -6.921 -5.288 1.00 0.00 N ATOM 288 CA THR A 23 1.658 -8.367 -5.391 1.00 0.00 C ATOM 289 C THR A 23 2.016 -9.051 -4.077 1.00 0.00 C ATOM 290 O THR A 23 1.537 -10.148 -3.786 1.00 0.00 O ATOM 291 CB THR A 23 2.542 -8.943 -6.514 1.00 0.00 C ATOM 292 OG1 THR A 23 2.528 -10.374 -6.464 1.00 0.00 O ATOM 293 CG2 THR A 23 3.972 -8.440 -6.388 1.00 0.00 C ATOM 0 H THR A 23 2.680 -6.558 -5.664 1.00 0.00 H new ATOM 0 HA THR A 23 0.612 -8.563 -5.626 1.00 0.00 H new ATOM 0 HB THR A 23 2.139 -8.610 -7.470 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.091 -10.732 -7.182 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.577 -8.860 -7.191 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.982 -7.352 -6.456 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.382 -8.747 -5.426 1.00 0.00 H new ATOM 301 N ASP A 24 2.860 -8.398 -3.286 1.00 0.00 N ATOM 302 CA ASP A 24 3.281 -8.943 -2.000 1.00 0.00 C ATOM 303 C ASP A 24 3.163 -7.892 -0.900 1.00 0.00 C ATOM 304 O ASP A 24 3.312 -6.697 -1.152 1.00 0.00 O ATOM 305 CB ASP A 24 4.721 -9.452 -2.085 1.00 0.00 C ATOM 306 CG ASP A 24 5.040 -10.467 -1.006 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.329 -10.487 0.021 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.001 -11.243 -1.188 1.00 0.00 O ATOM 0 H ASP A 24 3.266 -7.490 -3.512 1.00 0.00 H new ATOM 0 HA ASP A 24 2.624 -9.777 -1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.887 -9.902 -3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.407 -8.609 -2.001 1.00 0.00 H new ATOM 313 N ARG A 25 2.894 -8.348 0.319 1.00 0.00 N ATOM 314 CA ARG A 25 2.754 -7.447 1.457 1.00 0.00 C ATOM 315 C ARG A 25 4.021 -6.620 1.655 1.00 0.00 C ATOM 316 O ARG A 25 3.977 -5.390 1.661 1.00 0.00 O ATOM 317 CB ARG A 25 2.447 -8.242 2.728 1.00 0.00 C ATOM 318 CG ARG A 25 0.983 -8.625 2.868 1.00 0.00 C ATOM 319 CD ARG A 25 0.583 -8.771 4.328 1.00 0.00 C ATOM 320 NE ARG A 25 -0.865 -8.707 4.507 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.573 -7.590 4.384 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.969 -6.449 4.082 1.00 0.00 N ATOM 323 NH2 ARG A 25 -2.888 -7.612 4.562 1.00 0.00 N ATOM 0 H ARG A 25 2.769 -9.335 0.544 1.00 0.00 H new ATOM 0 HA ARG A 25 1.926 -6.768 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.053 -9.148 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.744 -7.653 3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.360 -7.867 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.799 -9.563 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.954 -9.721 4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.056 -7.983 4.914 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.360 -9.568 4.739 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.041 -6.428 3.944 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.515 -5.592 3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.357 -8.488 4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.430 -6.753 4.467 1.00 0.00 H new ATOM 337 N SER A 26 5.149 -7.304 1.818 1.00 0.00 N ATOM 338 CA SER A 26 6.428 -6.633 2.020 1.00 0.00 C ATOM 339 C SER A 26 6.521 -5.373 1.166 1.00 0.00 C ATOM 340 O SER A 26 6.791 -4.285 1.672 1.00 0.00 O ATOM 341 CB SER A 26 7.583 -7.578 1.684 1.00 0.00 C ATOM 342 OG SER A 26 8.813 -6.877 1.617 1.00 0.00 O ATOM 0 H SER A 26 5.203 -8.323 1.814 1.00 0.00 H new ATOM 0 HA SER A 26 6.498 -6.345 3.069 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.648 -8.361 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.389 -8.070 0.731 1.00 0.00 H new ATOM 0 HG SER A 26 9.535 -7.504 1.402 1.00 0.00 H new ATOM 348 N ASN A 27 6.296 -5.530 -0.135 1.00 0.00 N ATOM 349 CA ASN A 27 6.355 -4.405 -1.062 1.00 0.00 C ATOM 350 C ASN A 27 5.369 -3.313 -0.656 1.00 0.00 C ATOM 351 O ASN A 27 5.680 -2.124 -0.727 1.00 0.00 O ATOM 352 CB ASN A 27 6.055 -4.875 -2.486 1.00 0.00 C ATOM 353 CG ASN A 27 6.984 -5.986 -2.936 1.00 0.00 C ATOM 354 OD1 ASN A 27 6.553 -7.117 -3.162 1.00 0.00 O ATOM 355 ND2 ASN A 27 8.266 -5.668 -3.068 1.00 0.00 N ATOM 0 H ASN A 27 6.071 -6.424 -0.571 1.00 0.00 H new ATOM 0 HA ASN A 27 7.363 -3.991 -1.028 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.024 -5.223 -2.541 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.144 -4.031 -3.170 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.938 -6.374 -3.368 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.579 -4.718 -2.870 1.00 0.00 H new ATOM 362 N LEU A 28 4.181 -3.726 -0.230 1.00 0.00 N ATOM 363 CA LEU A 28 3.148 -2.784 0.188 1.00 0.00 C ATOM 364 C LEU A 28 3.582 -2.020 1.435 1.00 0.00 C ATOM 365 O LEU A 28 3.478 -0.794 1.492 1.00 0.00 O ATOM 366 CB LEU A 28 1.836 -3.522 0.459 1.00 0.00 C ATOM 367 CG LEU A 28 0.765 -2.733 1.213 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.221 -1.608 0.346 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.359 -3.654 1.662 1.00 0.00 C ATOM 0 H LEU A 28 3.909 -4.707 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 28 2.994 -2.068 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.418 -3.842 -0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.061 -4.425 1.027 1.00 0.00 H new ATOM 0 HG LEU A 28 1.222 -2.292 2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.540 -1.058 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.032 -0.932 0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.220 -2.027 -0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.112 -3.075 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.814 -4.124 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.043 -4.424 2.321 1.00 0.00 H new ATOM 381 N PHE A 29 4.069 -2.751 2.432 1.00 0.00 N ATOM 382 CA PHE A 29 4.520 -2.142 3.678 1.00 0.00 C ATOM 383 C PHE A 29 5.559 -1.058 3.408 1.00 0.00 C ATOM 384 O PHE A 29 5.517 0.021 4.002 1.00 0.00 O ATOM 385 CB PHE A 29 5.106 -3.206 4.607 1.00 0.00 C ATOM 386 CG PHE A 29 4.064 -4.006 5.336 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.219 -3.397 6.250 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.931 -5.366 5.109 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.259 -4.129 6.922 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.972 -6.103 5.778 1.00 0.00 C ATOM 391 CZ PHE A 29 2.136 -5.484 6.686 1.00 0.00 C ATOM 0 H PHE A 29 4.162 -3.766 2.401 1.00 0.00 H new ATOM 0 HA PHE A 29 3.658 -1.682 4.162 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.729 -3.883 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.757 -2.722 5.336 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.312 -2.338 6.439 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.584 -5.856 4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.606 -3.642 7.631 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.877 -7.162 5.591 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.387 -6.059 7.211 1.00 0.00 H new ATOM 401 N THR A 30 6.492 -1.351 2.508 1.00 0.00 N ATOM 402 CA THR A 30 7.544 -0.403 2.161 1.00 0.00 C ATOM 403 C THR A 30 6.958 0.882 1.588 1.00 0.00 C ATOM 404 O THR A 30 7.500 1.969 1.793 1.00 0.00 O ATOM 405 CB THR A 30 8.527 -1.005 1.140 1.00 0.00 C ATOM 406 OG1 THR A 30 9.071 -2.229 1.646 1.00 0.00 O ATOM 407 CG2 THR A 30 9.655 -0.031 0.835 1.00 0.00 C ATOM 0 H THR A 30 6.541 -2.237 2.006 1.00 0.00 H new ATOM 0 HA THR A 30 8.081 -0.175 3.082 1.00 0.00 H new ATOM 0 HB THR A 30 7.981 -1.204 0.218 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.374 -2.917 1.656 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.336 -0.479 0.112 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.240 0.888 0.422 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.198 0.196 1.753 1.00 0.00 H new ATOM 415 N HIS A 31 5.847 0.752 0.869 1.00 0.00 N ATOM 416 CA HIS A 31 5.187 1.904 0.267 1.00 0.00 C ATOM 417 C HIS A 31 4.360 2.659 1.303 1.00 0.00 C ATOM 418 O HIS A 31 4.462 3.880 1.422 1.00 0.00 O ATOM 419 CB HIS A 31 4.292 1.459 -0.890 1.00 0.00 C ATOM 420 CG HIS A 31 3.210 2.441 -1.223 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.304 3.340 -2.264 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.005 2.660 -0.646 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.205 4.071 -2.312 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.400 3.677 -1.341 1.00 0.00 N ATOM 0 H HIS A 31 5.386 -0.140 0.690 1.00 0.00 H new ATOM 0 HA HIS A 31 5.957 2.573 -0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.909 1.297 -1.774 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.837 0.501 -0.639 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.596 2.133 0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.999 4.857 -3.024 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.479 4.066 -1.141 1.00 0.00 H new ATOM 432 N GLN A 32 3.542 1.925 2.050 1.00 0.00 N ATOM 433 CA GLN A 32 2.697 2.526 3.075 1.00 0.00 C ATOM 434 C GLN A 32 3.472 3.566 3.878 1.00 0.00 C ATOM 435 O GLN A 32 2.885 4.462 4.484 1.00 0.00 O ATOM 436 CB GLN A 32 2.147 1.448 4.010 1.00 0.00 C ATOM 437 CG GLN A 32 0.995 0.656 3.414 1.00 0.00 C ATOM 438 CD GLN A 32 0.588 -0.522 4.278 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.365 -0.996 5.107 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.636 -1.000 4.088 1.00 0.00 N ATOM 0 H GLN A 32 3.446 0.913 1.965 1.00 0.00 H new ATOM 0 HA GLN A 32 1.865 3.024 2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.952 0.761 4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.814 1.917 4.936 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.138 1.315 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.280 0.296 2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.246 -0.576 3.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.966 -1.791 4.641 1.00 0.00 H new ATOM 449 N LYS A 33 4.795 3.439 3.880 1.00 0.00 N ATOM 450 CA LYS A 33 5.652 4.367 4.608 1.00 0.00 C ATOM 451 C LYS A 33 5.336 5.811 4.229 1.00 0.00 C ATOM 452 O LYS A 33 5.310 6.695 5.086 1.00 0.00 O ATOM 453 CB LYS A 33 7.125 4.064 4.322 1.00 0.00 C ATOM 454 CG LYS A 33 7.641 2.826 5.034 1.00 0.00 C ATOM 455 CD LYS A 33 9.156 2.834 5.140 1.00 0.00 C ATOM 456 CE LYS A 33 9.811 2.579 3.791 1.00 0.00 C ATOM 457 NZ LYS A 33 11.267 2.297 3.925 1.00 0.00 N ATOM 0 H LYS A 33 5.297 2.702 3.385 1.00 0.00 H new ATOM 0 HA LYS A 33 5.461 4.239 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.259 3.937 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.728 4.922 4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.206 2.771 6.032 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.318 1.935 4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.489 3.795 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.476 2.072 5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.321 1.736 3.303 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.667 3.447 3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.676 2.129 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.739 3.111 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.404 1.454 4.518 1.00 0.00 H new ATOM 471 N ILE A 34 5.095 6.041 2.943 1.00 0.00 N ATOM 472 CA ILE A 34 4.778 7.377 2.453 1.00 0.00 C ATOM 473 C ILE A 34 3.560 7.950 3.168 1.00 0.00 C ATOM 474 O ILE A 34 3.269 9.142 3.064 1.00 0.00 O ATOM 475 CB ILE A 34 4.514 7.372 0.936 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.221 6.615 0.624 1.00 0.00 C ATOM 477 CG2 ILE A 34 5.689 6.751 0.195 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.504 7.125 -0.607 1.00 0.00 C ATOM 0 H ILE A 34 5.113 5.320 2.222 1.00 0.00 H new ATOM 0 HA ILE A 34 5.646 8.003 2.660 1.00 0.00 H new ATOM 0 HB ILE A 34 4.401 8.402 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.452 5.558 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.551 6.688 1.481 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.487 6.755 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.592 7.328 0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.831 5.725 0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.597 6.542 -0.767 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.242 8.174 -0.467 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.156 7.027 -1.475 1.00 0.00 H new ATOM 490 N HIS A 35 2.851 7.093 3.897 1.00 0.00 N ATOM 491 CA HIS A 35 1.664 7.515 4.633 1.00 0.00 C ATOM 492 C HIS A 35 1.896 7.422 6.138 1.00 0.00 C ATOM 493 O HIS A 35 1.707 8.396 6.868 1.00 0.00 O ATOM 494 CB HIS A 35 0.462 6.658 4.237 1.00 0.00 C ATOM 495 CG HIS A 35 0.163 6.686 2.769 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.335 7.797 2.123 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.298 5.730 1.820 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.496 7.524 0.841 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.119 6.275 0.631 1.00 0.00 N ATOM 0 H HIS A 35 3.078 6.103 3.994 1.00 0.00 H new ATOM 0 HA HIS A 35 1.459 8.555 4.378 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.644 5.628 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.415 7.002 4.785 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.546 8.691 2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.665 4.726 1.970 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.872 8.205 0.092 1.00 0.00 H new