USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 -133:sc= -0.194 USER MOD Set 1.2: A 18 CYS SG : rot -130:sc= 0.0143 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.48! K(o=-4.7!,f=-5.7) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.112 X(o=-4.7,f=-4.3) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.97! K(o=-4.7!,f=-5.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -56:sc= 0.261 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -151:sc= -0.829 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0663 K(o=-0.066,f=-2.1!) USER MOD Single : A 29 HIS : no HD1:sc= -1.51! C(o=-1.5!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.040 13.327 -1.238 1.00 0.00 N ATOM 103 CA LYS A 11 -2.873 12.633 -0.708 1.00 0.00 C ATOM 104 C LYS A 11 -2.143 11.875 -1.813 1.00 0.00 C ATOM 105 O LYS A 11 -2.756 11.295 -2.710 1.00 0.00 O ATOM 106 CB LYS A 11 -3.289 11.664 0.400 1.00 0.00 C ATOM 107 CG LYS A 11 -3.512 12.336 1.744 1.00 0.00 C ATOM 108 CD LYS A 11 -4.142 11.384 2.746 1.00 0.00 C ATOM 109 CE LYS A 11 -3.117 10.417 3.317 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.653 9.666 4.486 1.00 0.00 N ATOM 0 HA LYS A 11 -2.195 13.379 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.206 11.155 0.101 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.521 10.899 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.560 12.698 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.155 13.207 1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.596 11.955 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.943 10.824 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.811 9.713 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.226 10.968 3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.924 9.018 4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.922 10.335 5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.488 9.120 4.194 1.00 0.00 H new ATOM 124 N PRO A 12 -0.804 11.877 -1.748 1.00 0.00 N ATOM 125 CA PRO A 12 0.038 11.192 -2.734 1.00 0.00 C ATOM 126 C PRO A 12 -0.063 9.674 -2.627 1.00 0.00 C ATOM 127 O PRO A 12 -0.988 9.146 -2.011 1.00 0.00 O ATOM 128 CB PRO A 12 1.452 11.660 -2.380 1.00 0.00 C ATOM 129 CG PRO A 12 1.382 12.018 -0.936 1.00 0.00 C ATOM 130 CD PRO A 12 -0.007 12.548 -0.707 1.00 0.00 C ATOM 0 HA PRO A 12 -0.259 11.426 -3.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.185 10.873 -2.558 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.749 12.516 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.576 11.148 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.132 12.767 -0.683 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.369 12.308 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.045 13.633 -0.808 1.00 0.00 H new ATOM 138 N TYR A 13 0.894 8.979 -3.231 1.00 0.00 N ATOM 139 CA TYR A 13 0.912 7.521 -3.205 1.00 0.00 C ATOM 140 C TYR A 13 -0.504 6.958 -3.275 1.00 0.00 C ATOM 141 O TYR A 13 -0.855 6.040 -2.535 1.00 0.00 O ATOM 142 CB TYR A 13 1.610 7.021 -1.940 1.00 0.00 C ATOM 143 CG TYR A 13 3.048 7.475 -1.822 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.365 8.706 -1.261 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.089 6.672 -2.270 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.677 9.125 -1.152 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.404 7.082 -2.163 1.00 0.00 C ATOM 148 CZ TYR A 13 5.693 8.309 -1.604 1.00 0.00 C ATOM 149 OH TYR A 13 7.001 8.722 -1.496 1.00 0.00 O ATOM 0 H TYR A 13 1.667 9.401 -3.745 1.00 0.00 H new ATOM 0 HA TYR A 13 1.465 7.174 -4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.056 7.368 -1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.579 5.932 -1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.572 9.346 -0.904 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.867 5.711 -2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.906 10.086 -0.715 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.202 6.445 -2.515 1.00 0.00 H new ATOM 0 HH TYR A 13 7.593 8.031 -1.860 1.00 0.00 H new ATOM 159 N GLU A 14 -1.312 7.516 -4.171 1.00 0.00 N ATOM 160 CA GLU A 14 -2.691 7.069 -4.337 1.00 0.00 C ATOM 161 C GLU A 14 -2.741 5.690 -4.988 1.00 0.00 C ATOM 162 O GLU A 14 -2.375 5.526 -6.152 1.00 0.00 O ATOM 163 CB GLU A 14 -3.476 8.073 -5.183 1.00 0.00 C ATOM 164 CG GLU A 14 -4.956 8.130 -4.842 1.00 0.00 C ATOM 165 CD GLU A 14 -5.586 9.463 -5.199 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.875 9.682 -6.394 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.790 10.286 -4.282 1.00 0.00 O ATOM 0 H GLU A 14 -1.037 8.277 -4.792 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.146 7.002 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.043 9.064 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.364 7.814 -6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.478 7.332 -5.371 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.087 7.944 -3.776 1.00 0.00 H new ATOM 174 N CYS A 15 -3.196 4.700 -4.227 1.00 0.00 N ATOM 175 CA CYS A 15 -3.294 3.334 -4.727 1.00 0.00 C ATOM 176 C CYS A 15 -4.153 3.276 -5.987 1.00 0.00 C ATOM 177 O CYS A 15 -5.332 3.631 -5.964 1.00 0.00 O ATOM 178 CB CYS A 15 -3.883 2.417 -3.653 1.00 0.00 C ATOM 179 SG CYS A 15 -3.441 0.661 -3.852 1.00 0.00 S ATOM 0 H CYS A 15 -3.503 4.818 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.290 2.992 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.545 2.757 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.969 2.511 -3.665 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.505 -0.073 -3.714 1.00 0.00 H new ATOM 184 N SER A 16 -3.554 2.826 -7.085 1.00 0.00 N ATOM 185 CA SER A 16 -4.263 2.724 -8.355 1.00 0.00 C ATOM 186 C SER A 16 -4.985 1.385 -8.469 1.00 0.00 C ATOM 187 O SER A 16 -5.104 0.822 -9.557 1.00 0.00 O ATOM 188 CB SER A 16 -3.287 2.890 -9.522 1.00 0.00 C ATOM 189 OG SER A 16 -3.979 3.117 -10.737 1.00 0.00 O ATOM 0 H SER A 16 -2.580 2.526 -7.121 1.00 0.00 H new ATOM 0 HA SER A 16 -5.005 3.521 -8.393 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.614 3.724 -9.322 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.669 1.997 -9.613 1.00 0.00 H new ATOM 0 HG SER A 16 -4.608 2.383 -10.897 1.00 0.00 H new ATOM 195 N ASP A 17 -5.467 0.882 -7.337 1.00 0.00 N ATOM 196 CA ASP A 17 -6.179 -0.390 -7.308 1.00 0.00 C ATOM 197 C ASP A 17 -7.518 -0.246 -6.590 1.00 0.00 C ATOM 198 O ASP A 17 -8.509 -0.870 -6.972 1.00 0.00 O ATOM 199 CB ASP A 17 -5.329 -1.459 -6.620 1.00 0.00 C ATOM 200 CG ASP A 17 -4.456 -2.222 -7.597 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.968 -3.161 -8.242 1.00 0.00 O ATOM 202 OD2 ASP A 17 -3.262 -1.880 -7.717 1.00 0.00 O ATOM 0 H ASP A 17 -5.377 1.336 -6.428 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.370 -0.696 -8.337 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.699 -0.988 -5.866 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.982 -2.158 -6.098 1.00 0.00 H new ATOM 207 N CYS A 18 -7.539 0.578 -5.549 1.00 0.00 N ATOM 208 CA CYS A 18 -8.755 0.803 -4.776 1.00 0.00 C ATOM 209 C CYS A 18 -9.081 2.291 -4.695 1.00 0.00 C ATOM 210 O CYS A 18 -10.230 2.696 -4.866 1.00 0.00 O ATOM 211 CB CYS A 18 -8.602 0.226 -3.367 1.00 0.00 C ATOM 212 SG CYS A 18 -7.142 0.840 -2.466 1.00 0.00 S ATOM 0 H CYS A 18 -6.728 1.102 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.577 0.296 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.497 0.461 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.543 -0.860 -3.435 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.476 -0.166 -1.982 1.00 0.00 H new ATOM 217 N GLY A 19 -8.060 3.102 -4.433 1.00 0.00 N ATOM 218 CA GLY A 19 -8.258 4.536 -4.334 1.00 0.00 C ATOM 219 C GLY A 19 -7.601 5.129 -3.104 1.00 0.00 C ATOM 220 O GLY A 19 -7.412 6.342 -3.015 1.00 0.00 O ATOM 0 H GLY A 19 -7.099 2.791 -4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.855 5.018 -5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.326 4.751 -4.311 1.00 0.00 H new ATOM 224 N LYS A 20 -7.254 4.272 -2.150 1.00 0.00 N ATOM 225 CA LYS A 20 -6.615 4.716 -0.917 1.00 0.00 C ATOM 226 C LYS A 20 -5.409 5.601 -1.217 1.00 0.00 C ATOM 227 O LYS A 20 -4.835 5.536 -2.305 1.00 0.00 O ATOM 228 CB LYS A 20 -6.181 3.511 -0.080 1.00 0.00 C ATOM 229 CG LYS A 20 -7.244 3.032 0.894 1.00 0.00 C ATOM 230 CD LYS A 20 -6.656 2.117 1.955 1.00 0.00 C ATOM 231 CE LYS A 20 -7.740 1.522 2.841 1.00 0.00 C ATOM 232 NZ LYS A 20 -7.222 1.171 4.192 1.00 0.00 N ATOM 0 H LYS A 20 -7.405 3.265 -2.207 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.341 5.300 -0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.917 2.691 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.281 3.771 0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.714 3.891 1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.026 2.503 0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.096 1.315 1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.950 2.676 2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.559 2.234 2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.148 0.630 2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.991 0.769 4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.457 0.472 4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.855 2.026 4.656 1.00 0.00 H new ATOM 246 N SER A 21 -5.028 6.425 -0.246 1.00 0.00 N ATOM 247 CA SER A 21 -3.892 7.324 -0.408 1.00 0.00 C ATOM 248 C SER A 21 -3.007 7.310 0.834 1.00 0.00 C ATOM 249 O SER A 21 -3.461 6.980 1.930 1.00 0.00 O ATOM 250 CB SER A 21 -4.376 8.748 -0.688 1.00 0.00 C ATOM 251 OG SER A 21 -5.254 9.196 0.330 1.00 0.00 O ATOM 0 H SER A 21 -5.490 6.488 0.661 1.00 0.00 H new ATOM 0 HA SER A 21 -3.303 6.976 -1.256 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.520 9.420 -0.757 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.884 8.780 -1.652 1.00 0.00 H new ATOM 0 HG SER A 21 -5.886 9.845 -0.045 1.00 0.00 H new ATOM 257 N PHE A 22 -1.741 7.672 0.656 1.00 0.00 N ATOM 258 CA PHE A 22 -0.790 7.701 1.761 1.00 0.00 C ATOM 259 C PHE A 22 0.278 8.766 1.533 1.00 0.00 C ATOM 260 O PHE A 22 0.572 9.130 0.394 1.00 0.00 O ATOM 261 CB PHE A 22 -0.132 6.330 1.932 1.00 0.00 C ATOM 262 CG PHE A 22 -1.108 5.189 1.912 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.457 4.579 0.718 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.677 4.727 3.088 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.356 3.530 0.697 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.577 3.677 3.073 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.916 3.077 1.876 1.00 0.00 C ATOM 0 H PHE A 22 -1.349 7.950 -0.244 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.337 7.950 2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.600 6.186 1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.414 6.313 2.875 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.021 4.927 -0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.415 5.192 4.027 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.621 3.064 -0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.014 3.327 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.617 2.256 1.862 1.00 0.00 H new ATOM 277 N ILE A 23 0.854 9.262 2.623 1.00 0.00 N ATOM 278 CA ILE A 23 1.889 10.284 2.541 1.00 0.00 C ATOM 279 C ILE A 23 3.279 9.658 2.510 1.00 0.00 C ATOM 280 O ILE A 23 4.185 10.162 1.846 1.00 0.00 O ATOM 281 CB ILE A 23 1.807 11.264 3.726 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.457 11.985 3.727 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.949 12.267 3.665 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.015 12.439 5.101 1.00 0.00 C ATOM 0 H ILE A 23 0.621 8.972 3.573 1.00 0.00 H new ATOM 0 HA ILE A 23 1.719 10.831 1.614 1.00 0.00 H new ATOM 0 HB ILE A 23 1.896 10.698 4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.517 12.852 3.069 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.301 11.321 3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.877 12.952 4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.901 11.738 3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.889 12.831 2.734 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.949 12.942 5.025 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.077 11.574 5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.753 13.129 5.511 1.00 0.00 H new ATOM 296 N LYS A 24 3.441 8.554 3.232 1.00 0.00 N ATOM 297 CA LYS A 24 4.719 7.855 3.285 1.00 0.00 C ATOM 298 C LYS A 24 4.662 6.555 2.489 1.00 0.00 C ATOM 299 O LYS A 24 3.592 5.975 2.302 1.00 0.00 O ATOM 300 CB LYS A 24 5.102 7.560 4.737 1.00 0.00 C ATOM 301 CG LYS A 24 5.392 8.806 5.555 1.00 0.00 C ATOM 302 CD LYS A 24 6.280 8.496 6.748 1.00 0.00 C ATOM 303 CE LYS A 24 6.896 9.760 7.328 1.00 0.00 C ATOM 304 NZ LYS A 24 7.265 9.591 8.761 1.00 0.00 N ATOM 0 H LYS A 24 2.702 8.124 3.789 1.00 0.00 H new ATOM 0 HA LYS A 24 5.476 8.500 2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.293 7.004 5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.981 6.916 4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.876 9.552 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.455 9.241 5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.696 7.989 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.071 7.810 6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.783 10.028 6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.191 10.586 7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.681 10.474 9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.415 9.360 9.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.957 8.820 8.853 1.00 0.00 H new ATOM 318 N LYS A 25 5.821 6.100 2.024 1.00 0.00 N ATOM 319 CA LYS A 25 5.904 4.867 1.250 1.00 0.00 C ATOM 320 C LYS A 25 5.443 3.673 2.079 1.00 0.00 C ATOM 321 O LYS A 25 4.471 3.002 1.731 1.00 0.00 O ATOM 322 CB LYS A 25 7.338 4.641 0.765 1.00 0.00 C ATOM 323 CG LYS A 25 7.628 5.267 -0.588 1.00 0.00 C ATOM 324 CD LYS A 25 7.331 4.303 -1.724 1.00 0.00 C ATOM 325 CE LYS A 25 8.002 4.741 -3.017 1.00 0.00 C ATOM 326 NZ LYS A 25 7.247 4.281 -4.216 1.00 0.00 N ATOM 0 H LYS A 25 6.716 6.567 2.170 1.00 0.00 H new ATOM 0 HA LYS A 25 5.246 4.964 0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.030 5.050 1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.529 3.569 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.028 6.169 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.674 5.572 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.675 3.304 -1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.254 4.239 -1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.084 5.828 -3.034 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.017 4.344 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.736 4.599 -5.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.191 3.243 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.287 4.680 -4.196 1.00 0.00 H new ATOM 340 N SER A 26 6.145 3.414 3.177 1.00 0.00 N ATOM 341 CA SER A 26 5.808 2.298 4.054 1.00 0.00 C ATOM 342 C SER A 26 4.297 2.096 4.121 1.00 0.00 C ATOM 343 O SER A 26 3.797 0.998 3.881 1.00 0.00 O ATOM 344 CB SER A 26 6.363 2.541 5.459 1.00 0.00 C ATOM 345 OG SER A 26 7.691 2.060 5.573 1.00 0.00 O ATOM 0 H SER A 26 6.950 3.961 3.481 1.00 0.00 H new ATOM 0 HA SER A 26 6.260 1.396 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.339 3.607 5.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.729 2.046 6.195 1.00 0.00 H new ATOM 0 HG SER A 26 8.023 2.229 6.479 1.00 0.00 H new ATOM 351 N GLN A 27 3.577 3.165 4.447 1.00 0.00 N ATOM 352 CA GLN A 27 2.124 3.105 4.546 1.00 0.00 C ATOM 353 C GLN A 27 1.527 2.369 3.351 1.00 0.00 C ATOM 354 O GLN A 27 0.756 1.423 3.513 1.00 0.00 O ATOM 355 CB GLN A 27 1.539 4.516 4.634 1.00 0.00 C ATOM 356 CG GLN A 27 1.570 5.100 6.038 1.00 0.00 C ATOM 357 CD GLN A 27 0.417 4.619 6.896 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.274 3.422 7.149 1.00 0.00 O ATOM 359 NE2 GLN A 27 -0.414 5.550 7.348 1.00 0.00 N ATOM 0 H GLN A 27 3.976 4.082 4.647 1.00 0.00 H new ATOM 0 HA GLN A 27 1.869 2.556 5.453 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.093 5.173 3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.508 4.496 4.280 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.511 4.832 6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.542 6.188 5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.258 6.530 7.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.209 5.285 7.930 1.00 0.00 H new ATOM 368 N LEU A 28 1.888 2.809 2.151 1.00 0.00 N ATOM 369 CA LEU A 28 1.388 2.192 0.927 1.00 0.00 C ATOM 370 C LEU A 28 1.974 0.796 0.742 1.00 0.00 C ATOM 371 O LEU A 28 1.242 -0.178 0.566 1.00 0.00 O ATOM 372 CB LEU A 28 1.726 3.064 -0.283 1.00 0.00 C ATOM 373 CG LEU A 28 1.348 2.493 -1.650 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.164 2.414 -1.795 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.949 3.335 -2.765 1.00 0.00 C ATOM 0 H LEU A 28 2.525 3.591 1.999 1.00 0.00 H new ATOM 0 HA LEU A 28 0.305 2.103 1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.227 4.026 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.799 3.258 -0.277 1.00 0.00 H new ATOM 0 HG LEU A 28 1.753 1.484 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.415 2.005 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.571 1.768 -1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.591 3.412 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.669 2.913 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.574 4.356 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.035 3.340 -2.672 1.00 0.00 H new ATOM 387 N HIS A 29 3.300 0.706 0.785 1.00 0.00 N ATOM 388 CA HIS A 29 3.985 -0.571 0.625 1.00 0.00 C ATOM 389 C HIS A 29 3.288 -1.666 1.427 1.00 0.00 C ATOM 390 O HIS A 29 3.121 -2.789 0.950 1.00 0.00 O ATOM 391 CB HIS A 29 5.444 -0.450 1.067 1.00 0.00 C ATOM 392 CG HIS A 29 6.346 0.106 0.009 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.721 0.024 0.073 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.062 0.754 -1.145 1.00 0.00 C ATOM 395 CE1 HIS A 29 8.244 0.599 -0.995 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.259 1.050 -1.751 1.00 0.00 N ATOM 0 H HIS A 29 3.921 1.502 0.929 1.00 0.00 H new ATOM 0 HA HIS A 29 3.954 -0.842 -0.430 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.496 0.188 1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.808 -1.434 1.363 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.078 0.994 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.298 0.686 -1.213 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.369 1.538 -2.640 1.00 0.00 H new ATOM 404 N VAL A 30 2.882 -1.332 2.648 1.00 0.00 N ATOM 405 CA VAL A 30 2.203 -2.286 3.516 1.00 0.00 C ATOM 406 C VAL A 30 0.790 -2.572 3.019 1.00 0.00 C ATOM 407 O VAL A 30 0.298 -3.695 3.126 1.00 0.00 O ATOM 408 CB VAL A 30 2.131 -1.773 4.967 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.346 -2.742 5.837 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.529 -1.555 5.524 1.00 0.00 C ATOM 0 H VAL A 30 3.012 -0.407 3.058 1.00 0.00 H new ATOM 0 HA VAL A 30 2.787 -3.206 3.493 1.00 0.00 H new ATOM 0 HB VAL A 30 1.610 -0.816 4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.306 -2.363 6.858 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.333 -2.843 5.447 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.836 -3.716 5.830 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.460 -1.193 6.550 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.078 -2.497 5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.053 -0.819 4.914 1.00 0.00 H new ATOM 420 N HIS A 31 0.142 -1.547 2.474 1.00 0.00 N ATOM 421 CA HIS A 31 -1.215 -1.688 1.958 1.00 0.00 C ATOM 422 C HIS A 31 -1.229 -2.536 0.690 1.00 0.00 C ATOM 423 O HIS A 31 -1.908 -3.561 0.626 1.00 0.00 O ATOM 424 CB HIS A 31 -1.820 -0.313 1.673 1.00 0.00 C ATOM 425 CG HIS A 31 -3.052 -0.366 0.822 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.316 -0.552 1.339 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.208 -0.253 -0.518 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.197 -0.554 0.354 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.550 -0.374 -0.783 1.00 0.00 N ATOM 0 H HIS A 31 0.535 -0.610 2.378 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.815 -2.191 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.062 0.172 2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.073 0.308 1.179 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.537 -0.670 2.328 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.423 -0.097 -1.243 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.264 -0.681 0.461 1.00 0.00 H new ATOM 437 N GLN A 32 -0.477 -2.101 -0.316 1.00 0.00 N ATOM 438 CA GLN A 32 -0.405 -2.820 -1.582 1.00 0.00 C ATOM 439 C GLN A 32 -0.399 -4.328 -1.352 1.00 0.00 C ATOM 440 O GLN A 32 -0.817 -5.099 -2.216 1.00 0.00 O ATOM 441 CB GLN A 32 0.847 -2.405 -2.358 1.00 0.00 C ATOM 442 CG GLN A 32 0.683 -1.104 -3.126 1.00 0.00 C ATOM 443 CD GLN A 32 0.165 -1.319 -4.535 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.581 -2.250 -5.226 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.747 -0.458 -4.969 1.00 0.00 N ATOM 0 H GLN A 32 0.091 -1.254 -0.279 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.288 -2.564 -2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.679 -2.304 -1.661 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.111 -3.199 -3.057 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.004 -0.452 -2.586 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.643 -0.589 -3.170 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.063 0.299 -4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.132 -0.553 -5.909 1.00 0.00 H new ATOM 454 N ARG A 33 0.079 -4.741 -0.183 1.00 0.00 N ATOM 455 CA ARG A 33 0.141 -6.157 0.159 1.00 0.00 C ATOM 456 C ARG A 33 -1.198 -6.839 -0.105 1.00 0.00 C ATOM 457 O ARG A 33 -1.253 -7.901 -0.726 1.00 0.00 O ATOM 458 CB ARG A 33 0.534 -6.332 1.627 1.00 0.00 C ATOM 459 CG ARG A 33 1.976 -5.952 1.921 1.00 0.00 C ATOM 460 CD ARG A 33 2.498 -6.663 3.160 1.00 0.00 C ATOM 461 NE ARG A 33 2.681 -8.094 2.935 1.00 0.00 N ATOM 462 CZ ARG A 33 2.701 -8.995 3.910 1.00 0.00 C ATOM 463 NH1 ARG A 33 2.549 -8.615 5.171 1.00 0.00 N ATOM 464 NH2 ARG A 33 2.872 -10.280 3.625 1.00 0.00 N ATOM 0 H ARG A 33 0.429 -4.116 0.543 1.00 0.00 H new ATOM 0 HA ARG A 33 0.898 -6.625 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.126 -5.725 2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.375 -7.371 1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.602 -6.204 1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.048 -4.874 2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.447 -6.219 3.459 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.801 -6.512 3.985 1.00 0.00 H new ATOM 0 HE ARG A 33 2.800 -8.420 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.416 -7.629 5.394 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.565 -9.309 5.918 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.988 -10.576 2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.887 -10.971 4.375 1.00 0.00 H new ATOM 478 N ILE A 34 -2.274 -6.223 0.372 1.00 0.00 N ATOM 479 CA ILE A 34 -3.612 -6.771 0.187 1.00 0.00 C ATOM 480 C ILE A 34 -3.936 -6.943 -1.293 1.00 0.00 C ATOM 481 O ILE A 34 -4.779 -7.759 -1.665 1.00 0.00 O ATOM 482 CB ILE A 34 -4.683 -5.872 0.834 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.778 -4.538 0.091 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.365 -5.644 2.304 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.159 -3.923 0.128 1.00 0.00 C ATOM 0 H ILE A 34 -2.246 -5.344 0.889 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.624 -7.746 0.675 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.648 -6.374 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.065 -3.837 0.526 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.484 -4.688 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.130 -5.007 2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.344 -6.602 2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.393 -5.160 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.152 -2.980 -0.418 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.873 -4.605 -0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.448 -3.741 1.163 1.00 0.00 H new ATOM 497 N HIS A 35 -3.259 -6.169 -2.135 1.00 0.00 N ATOM 498 CA HIS A 35 -3.472 -6.237 -3.577 1.00 0.00 C ATOM 499 C HIS A 35 -2.587 -7.308 -4.207 1.00 0.00 C ATOM 500 O HIS A 35 -2.998 -7.998 -5.141 1.00 0.00 O ATOM 501 CB HIS A 35 -3.187 -4.879 -4.220 1.00 0.00 C ATOM 502 CG HIS A 35 -4.245 -3.854 -3.950 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.585 -4.074 -4.192 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.155 -2.598 -3.454 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.273 -2.996 -3.858 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.428 -2.086 -3.407 1.00 0.00 N ATOM 0 H HIS A 35 -2.558 -5.487 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.514 -6.503 -3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.230 -4.507 -3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.087 -5.010 -5.297 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.983 -4.934 -4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.250 -2.092 -3.151 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.344 -2.879 -3.940 1.00 0.00 H new