USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot 100:sc= 0.285 USER MOD Set 1.2: A 14 CYS SG : rot -67:sc= -0.149 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -1.87 K(o=-1.8,f=0.57) USER MOD Set 1.4: A 34 CYS SG : rot 146:sc= -0.0212 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 147:sc= -0.706 (180deg=-2.09!) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -48:sc= -0.135 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.151 K(o=-0.15,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.244 3.500 -4.743 1.00 0.00 N ATOM 103 CA ARG A 9 -2.647 4.151 -3.502 1.00 0.00 C ATOM 104 C ARG A 9 -3.704 3.327 -2.774 1.00 0.00 C ATOM 105 O ARG A 9 -4.376 3.822 -1.869 1.00 0.00 O ATOM 106 CB ARG A 9 -3.187 5.554 -3.790 1.00 0.00 C ATOM 107 CG ARG A 9 -2.985 6.531 -2.644 1.00 0.00 C ATOM 108 CD ARG A 9 -1.526 6.936 -2.509 1.00 0.00 C ATOM 109 NE ARG A 9 -1.178 8.036 -3.407 1.00 0.00 N ATOM 110 CZ ARG A 9 0.071 8.354 -3.730 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.085 7.660 -3.231 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.307 9.366 -4.553 1.00 0.00 N ATOM 0 HA ARG A 9 -1.769 4.231 -2.861 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.698 5.947 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.251 5.485 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.596 7.418 -2.809 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.326 6.077 -1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.325 7.231 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.890 6.077 -2.724 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.935 8.590 -3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.907 6.880 -2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.043 7.906 -3.480 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.471 9.901 -4.939 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.266 9.609 -4.800 1.00 0.00 H new ATOM 126 N SER A 10 -3.845 2.068 -3.175 1.00 0.00 N ATOM 127 CA SER A 10 -4.823 1.176 -2.563 1.00 0.00 C ATOM 128 C SER A 10 -4.375 -0.279 -2.672 1.00 0.00 C ATOM 129 O SER A 10 -3.393 -0.589 -3.347 1.00 0.00 O ATOM 130 CB SER A 10 -6.191 1.351 -3.227 1.00 0.00 C ATOM 131 OG SER A 10 -6.054 1.658 -4.604 1.00 0.00 O ATOM 0 H SER A 10 -3.295 1.642 -3.921 1.00 0.00 H new ATOM 0 HA SER A 10 -4.903 1.435 -1.507 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.774 0.438 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.742 2.147 -2.727 1.00 0.00 H new ATOM 0 HG SER A 10 -6.942 1.763 -5.006 1.00 0.00 H new ATOM 137 N CYS A 11 -5.102 -1.167 -2.003 1.00 0.00 N ATOM 138 CA CYS A 11 -4.781 -2.589 -2.023 1.00 0.00 C ATOM 139 C CYS A 11 -5.806 -3.367 -2.844 1.00 0.00 C ATOM 140 O CYS A 11 -6.830 -3.823 -2.335 1.00 0.00 O ATOM 141 CB CYS A 11 -4.729 -3.141 -0.597 1.00 0.00 C ATOM 142 SG CYS A 11 -3.774 -4.683 -0.431 1.00 0.00 S ATOM 0 H CYS A 11 -5.918 -0.927 -1.440 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.803 -2.709 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.295 -2.385 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.747 -3.318 -0.250 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.588 -4.412 0.027 1.00 0.00 H new ATOM 147 N PRO A 12 -5.525 -3.521 -4.147 1.00 0.00 N ATOM 148 CA PRO A 12 -6.409 -4.244 -5.067 1.00 0.00 C ATOM 149 C PRO A 12 -6.431 -5.744 -4.792 1.00 0.00 C ATOM 150 O PRO A 12 -7.222 -6.480 -5.379 1.00 0.00 O ATOM 151 CB PRO A 12 -5.798 -3.961 -6.441 1.00 0.00 C ATOM 152 CG PRO A 12 -4.362 -3.676 -6.167 1.00 0.00 C ATOM 153 CD PRO A 12 -4.323 -3.004 -4.822 1.00 0.00 C ATOM 0 HA PRO A 12 -7.446 -3.923 -4.972 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.911 -4.816 -7.108 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.285 -3.113 -6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.776 -4.595 -6.161 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.938 -3.032 -6.938 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.415 -3.255 -4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.350 -1.918 -4.914 1.00 0.00 H new ATOM 161 N MET A 13 -5.556 -6.189 -3.896 1.00 0.00 N ATOM 162 CA MET A 13 -5.476 -7.601 -3.542 1.00 0.00 C ATOM 163 C MET A 13 -6.644 -8.005 -2.648 1.00 0.00 C ATOM 164 O MET A 13 -7.162 -9.118 -2.749 1.00 0.00 O ATOM 165 CB MET A 13 -4.152 -7.899 -2.838 1.00 0.00 C ATOM 166 CG MET A 13 -3.030 -8.286 -3.787 1.00 0.00 C ATOM 167 SD MET A 13 -1.524 -8.773 -2.924 1.00 0.00 S ATOM 168 CE MET A 13 -0.907 -7.176 -2.394 1.00 0.00 C ATOM 0 H MET A 13 -4.893 -5.592 -3.402 1.00 0.00 H new ATOM 0 HA MET A 13 -5.528 -8.183 -4.462 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.848 -7.021 -2.268 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.305 -8.706 -2.122 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.363 -9.108 -4.420 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.811 -7.445 -4.445 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.394 -7.283 -1.438 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.210 -6.790 -3.138 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.741 -6.483 -2.283 1.00 0.00 H new ATOM 178 N CYS A 14 -7.054 -7.094 -1.771 1.00 0.00 N ATOM 179 CA CYS A 14 -8.160 -7.355 -0.859 1.00 0.00 C ATOM 180 C CYS A 14 -9.238 -6.283 -0.990 1.00 0.00 C ATOM 181 O CYS A 14 -10.228 -6.291 -0.258 1.00 0.00 O ATOM 182 CB CYS A 14 -7.655 -7.412 0.584 1.00 0.00 C ATOM 183 SG CYS A 14 -7.011 -5.828 1.210 1.00 0.00 S ATOM 0 H CYS A 14 -6.636 -6.169 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.597 -8.318 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.469 -7.741 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.869 -8.164 0.653 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.920 -5.521 0.573 1.00 0.00 H new ATOM 188 N GLN A 15 -9.038 -5.361 -1.925 1.00 0.00 N ATOM 189 CA GLN A 15 -9.992 -4.281 -2.151 1.00 0.00 C ATOM 190 C GLN A 15 -10.084 -3.372 -0.931 1.00 0.00 C ATOM 191 O GLN A 15 -11.173 -3.105 -0.424 1.00 0.00 O ATOM 192 CB GLN A 15 -11.371 -4.854 -2.482 1.00 0.00 C ATOM 193 CG GLN A 15 -12.166 -3.999 -3.456 1.00 0.00 C ATOM 194 CD GLN A 15 -13.478 -4.642 -3.861 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.987 -5.528 -3.173 1.00 0.00 O ATOM 196 NE2 GLN A 15 -14.034 -4.200 -4.983 1.00 0.00 N ATOM 0 H GLN A 15 -8.224 -5.340 -2.539 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.640 -3.688 -2.995 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.249 -5.852 -2.903 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.941 -4.964 -1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -12.366 -3.029 -3.002 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.565 -3.816 -4.347 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.578 -3.464 -5.523 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.917 -4.596 -5.305 1.00 0.00 H new ATOM 205 N LYS A 16 -8.934 -2.900 -0.462 1.00 0.00 N ATOM 206 CA LYS A 16 -8.884 -2.019 0.699 1.00 0.00 C ATOM 207 C LYS A 16 -8.247 -0.680 0.339 1.00 0.00 C ATOM 208 O LYS A 16 -7.267 -0.629 -0.403 1.00 0.00 O ATOM 209 CB LYS A 16 -8.098 -2.681 1.832 1.00 0.00 C ATOM 210 CG LYS A 16 -7.792 -1.743 2.988 1.00 0.00 C ATOM 211 CD LYS A 16 -7.282 -2.503 4.201 1.00 0.00 C ATOM 212 CE LYS A 16 -7.065 -1.576 5.388 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.648 -1.134 5.495 1.00 0.00 N ATOM 0 H LYS A 16 -8.023 -3.113 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.906 -1.837 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.665 -3.533 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.161 -3.071 1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.047 -1.011 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.691 -1.189 3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.996 -3.281 4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.346 -3.002 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.711 -0.704 5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.356 -2.087 6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.542 -0.504 6.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.033 -1.964 5.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.377 -0.624 4.630 1.00 0.00 H new ATOM 227 N GLU A 17 -8.811 0.400 0.871 1.00 0.00 N ATOM 228 CA GLU A 17 -8.296 1.739 0.606 1.00 0.00 C ATOM 229 C GLU A 17 -7.318 2.171 1.694 1.00 0.00 C ATOM 230 O GLU A 17 -7.560 1.957 2.882 1.00 0.00 O ATOM 231 CB GLU A 17 -9.447 2.743 0.510 1.00 0.00 C ATOM 232 CG GLU A 17 -9.981 2.924 -0.901 1.00 0.00 C ATOM 233 CD GLU A 17 -9.675 4.296 -1.469 1.00 0.00 C ATOM 234 OE1 GLU A 17 -9.704 5.278 -0.698 1.00 0.00 O ATOM 235 OE2 GLU A 17 -9.404 4.387 -2.684 1.00 0.00 O ATOM 0 H GLU A 17 -9.623 0.374 1.487 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.765 1.714 -0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.260 2.414 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.109 3.708 0.888 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.549 2.162 -1.549 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.060 2.768 -0.900 1.00 0.00 H new ATOM 242 N PHE A 18 -6.212 2.781 1.280 1.00 0.00 N ATOM 243 CA PHE A 18 -5.196 3.243 2.218 1.00 0.00 C ATOM 244 C PHE A 18 -5.501 4.659 2.696 1.00 0.00 C ATOM 245 O PHE A 18 -5.867 5.528 1.905 1.00 0.00 O ATOM 246 CB PHE A 18 -3.812 3.199 1.567 1.00 0.00 C ATOM 247 CG PHE A 18 -3.321 1.806 1.296 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.350 0.841 2.290 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.829 1.460 0.048 1.00 0.00 C ATOM 250 CE1 PHE A 18 -2.899 -0.442 2.044 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.378 0.179 -0.205 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.411 -0.773 0.796 1.00 0.00 C ATOM 0 H PHE A 18 -5.997 2.967 0.300 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.205 2.577 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.843 3.754 0.629 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.098 3.708 2.215 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.730 1.095 3.269 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.798 2.201 -0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.928 -1.185 2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.000 -0.078 -1.184 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.056 -1.774 0.602 1.00 0.00 H new ATOM 262 N ALA A 19 -5.349 4.884 3.997 1.00 0.00 N ATOM 263 CA ALA A 19 -5.606 6.195 4.582 1.00 0.00 C ATOM 264 C ALA A 19 -4.608 7.228 4.071 1.00 0.00 C ATOM 265 O ALA A 19 -3.532 6.896 3.574 1.00 0.00 O ATOM 266 CB ALA A 19 -5.555 6.115 6.100 1.00 0.00 C ATOM 0 H ALA A 19 -5.049 4.175 4.666 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.604 6.511 4.280 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.749 7.101 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.311 5.414 6.453 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.569 5.773 6.413 1.00 0.00 H new ATOM 272 N PRO A 20 -4.971 8.514 4.195 1.00 0.00 N ATOM 273 CA PRO A 20 -4.121 9.623 3.752 1.00 0.00 C ATOM 274 C PRO A 20 -2.881 9.787 4.624 1.00 0.00 C ATOM 275 O PRO A 20 -1.827 10.209 4.147 1.00 0.00 O ATOM 276 CB PRO A 20 -5.033 10.844 3.885 1.00 0.00 C ATOM 277 CG PRO A 20 -6.026 10.464 4.929 1.00 0.00 C ATOM 278 CD PRO A 20 -6.239 8.984 4.779 1.00 0.00 C ATOM 0 HA PRO A 20 -3.740 9.466 2.743 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.469 11.729 4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.522 11.077 2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.656 10.706 5.925 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.961 11.008 4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.440 8.508 5.739 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.086 8.764 4.130 1.00 0.00 H new ATOM 286 N ARG A 21 -3.013 9.451 5.902 1.00 0.00 N ATOM 287 CA ARG A 21 -1.903 9.562 6.841 1.00 0.00 C ATOM 288 C ARG A 21 -0.812 8.544 6.516 1.00 0.00 C ATOM 289 O ARG A 21 0.355 8.738 6.859 1.00 0.00 O ATOM 290 CB ARG A 21 -2.396 9.356 8.274 1.00 0.00 C ATOM 291 CG ARG A 21 -2.859 7.937 8.561 1.00 0.00 C ATOM 292 CD ARG A 21 -3.784 7.887 9.768 1.00 0.00 C ATOM 293 NE ARG A 21 -3.108 8.303 10.994 1.00 0.00 N ATOM 294 CZ ARG A 21 -2.221 7.551 11.636 1.00 0.00 C ATOM 295 NH1 ARG A 21 -1.903 6.351 11.170 1.00 0.00 N ATOM 296 NH2 ARG A 21 -1.649 8.001 12.745 1.00 0.00 N ATOM 0 H ARG A 21 -3.878 9.099 6.312 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.482 10.563 6.749 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.594 9.614 8.966 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.219 10.044 8.469 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.376 7.538 7.688 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.993 7.299 8.738 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.645 8.532 9.592 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.165 6.873 9.891 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.329 9.222 11.378 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.340 6.003 10.316 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.222 5.776 11.665 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.890 8.924 13.105 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.968 7.424 13.238 1.00 0.00 H new ATOM 310 N LEU A 22 -1.201 7.461 5.853 1.00 0.00 N ATOM 311 CA LEU A 22 -0.257 6.412 5.482 1.00 0.00 C ATOM 312 C LEU A 22 0.762 6.929 4.470 1.00 0.00 C ATOM 313 O LEU A 22 0.475 7.842 3.694 1.00 0.00 O ATOM 314 CB LEU A 22 -1.003 5.209 4.902 1.00 0.00 C ATOM 315 CG LEU A 22 -1.819 4.383 5.896 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.651 3.339 5.167 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.905 3.721 6.917 1.00 0.00 C ATOM 0 H LEU A 22 -2.163 7.286 5.561 1.00 0.00 H new ATOM 0 HA LEU A 22 0.276 6.103 6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.673 5.565 4.120 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.276 4.552 4.424 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.497 5.053 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.225 2.761 5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.333 3.835 4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.992 2.672 4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.503 3.137 7.616 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.202 3.064 6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.354 4.487 7.462 1.00 0.00 H new ATOM 329 N THR A 23 1.953 6.338 4.483 1.00 0.00 N ATOM 330 CA THR A 23 3.013 6.738 3.567 1.00 0.00 C ATOM 331 C THR A 23 3.427 5.579 2.666 1.00 0.00 C ATOM 332 O THR A 23 2.929 4.463 2.809 1.00 0.00 O ATOM 333 CB THR A 23 4.251 7.248 4.328 1.00 0.00 C ATOM 334 OG1 THR A 23 4.482 6.438 5.486 1.00 0.00 O ATOM 335 CG2 THR A 23 4.067 8.700 4.747 1.00 0.00 C ATOM 0 H THR A 23 2.207 5.581 5.118 1.00 0.00 H new ATOM 0 HA THR A 23 2.613 7.547 2.955 1.00 0.00 H new ATOM 0 HB THR A 23 5.112 7.184 3.663 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.644 6.331 5.983 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.953 9.039 5.283 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.920 9.318 3.862 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.196 8.784 5.397 1.00 0.00 H new ATOM 343 N GLN A 24 4.341 5.853 1.740 1.00 0.00 N ATOM 344 CA GLN A 24 4.821 4.832 0.817 1.00 0.00 C ATOM 345 C GLN A 24 5.319 3.604 1.573 1.00 0.00 C ATOM 346 O GLN A 24 5.159 2.473 1.115 1.00 0.00 O ATOM 347 CB GLN A 24 5.941 5.394 -0.061 1.00 0.00 C ATOM 348 CG GLN A 24 6.346 4.469 -1.197 1.00 0.00 C ATOM 349 CD GLN A 24 7.627 4.908 -1.877 1.00 0.00 C ATOM 350 OE1 GLN A 24 8.727 4.604 -1.413 1.00 0.00 O ATOM 351 NE2 GLN A 24 7.493 5.626 -2.986 1.00 0.00 N ATOM 0 H GLN A 24 4.763 6.772 1.610 1.00 0.00 H new ATOM 0 HA GLN A 24 3.987 4.531 0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.620 6.349 -0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.813 5.595 0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.473 3.458 -0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.543 4.430 -1.933 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.563 5.855 -3.336 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.320 5.948 -3.488 1.00 0.00 H new ATOM 360 N LEU A 25 5.924 3.836 2.733 1.00 0.00 N ATOM 361 CA LEU A 25 6.446 2.749 3.554 1.00 0.00 C ATOM 362 C LEU A 25 5.311 1.936 4.166 1.00 0.00 C ATOM 363 O LEU A 25 5.422 0.720 4.329 1.00 0.00 O ATOM 364 CB LEU A 25 7.345 3.304 4.660 1.00 0.00 C ATOM 365 CG LEU A 25 6.635 4.049 5.791 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.242 3.086 6.900 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.520 5.160 6.336 1.00 0.00 C ATOM 0 H LEU A 25 6.065 4.767 3.126 1.00 0.00 H new ATOM 0 HA LEU A 25 7.034 2.093 2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.907 2.477 5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.071 3.979 4.206 1.00 0.00 H new ATOM 0 HG LEU A 25 5.727 4.499 5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.738 3.634 7.696 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.570 2.326 6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.136 2.606 7.299 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.998 5.679 7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.446 4.732 6.721 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.751 5.866 5.538 1.00 0.00 H new ATOM 379 N ASP A 26 4.219 2.612 4.502 1.00 0.00 N ATOM 380 CA ASP A 26 3.061 1.953 5.093 1.00 0.00 C ATOM 381 C ASP A 26 2.341 1.090 4.061 1.00 0.00 C ATOM 382 O ASP A 26 1.997 -0.061 4.330 1.00 0.00 O ATOM 383 CB ASP A 26 2.096 2.989 5.672 1.00 0.00 C ATOM 384 CG ASP A 26 2.701 3.759 6.829 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.177 3.114 7.786 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.694 5.007 6.780 1.00 0.00 O ATOM 0 H ASP A 26 4.111 3.618 4.375 1.00 0.00 H new ATOM 0 HA ASP A 26 3.414 1.308 5.898 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.804 3.687 4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.188 2.488 6.008 1.00 0.00 H new ATOM 391 N VAL A 27 2.116 1.654 2.879 1.00 0.00 N ATOM 392 CA VAL A 27 1.437 0.937 1.806 1.00 0.00 C ATOM 393 C VAL A 27 2.139 -0.380 1.495 1.00 0.00 C ATOM 394 O VAL A 27 1.495 -1.417 1.340 1.00 0.00 O ATOM 395 CB VAL A 27 1.367 1.784 0.521 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.685 1.007 -0.595 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.643 3.096 0.788 1.00 0.00 C ATOM 0 H VAL A 27 2.394 2.606 2.640 1.00 0.00 H new ATOM 0 HA VAL A 27 0.424 0.733 2.154 1.00 0.00 H new ATOM 0 HB VAL A 27 2.384 2.014 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.645 1.622 -1.494 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.249 0.097 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.328 0.745 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.602 3.682 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.370 2.889 1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.178 3.658 1.554 1.00 0.00 H new ATOM 407 N ASP A 28 3.463 -0.331 1.406 1.00 0.00 N ATOM 408 CA ASP A 28 4.255 -1.521 1.115 1.00 0.00 C ATOM 409 C ASP A 28 4.124 -2.548 2.236 1.00 0.00 C ATOM 410 O ASP A 28 4.131 -3.754 1.989 1.00 0.00 O ATOM 411 CB ASP A 28 5.725 -1.147 0.919 1.00 0.00 C ATOM 412 CG ASP A 28 6.065 -0.876 -0.533 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.935 0.288 -0.966 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.460 -1.829 -1.238 1.00 0.00 O ATOM 0 H ASP A 28 4.011 0.520 1.531 1.00 0.00 H new ATOM 0 HA ASP A 28 3.875 -1.963 0.194 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.954 -0.263 1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.355 -1.954 1.292 1.00 0.00 H new ATOM 419 N SER A 29 4.005 -2.061 3.466 1.00 0.00 N ATOM 420 CA SER A 29 3.877 -2.937 4.625 1.00 0.00 C ATOM 421 C SER A 29 2.683 -3.874 4.469 1.00 0.00 C ATOM 422 O SER A 29 2.814 -5.091 4.605 1.00 0.00 O ATOM 423 CB SER A 29 3.725 -2.108 5.903 1.00 0.00 C ATOM 424 OG SER A 29 4.264 -2.792 7.020 1.00 0.00 O ATOM 0 H SER A 29 3.994 -1.065 3.686 1.00 0.00 H new ATOM 0 HA SER A 29 4.783 -3.539 4.696 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.230 -1.150 5.781 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.671 -1.893 6.078 1.00 0.00 H new ATOM 0 HG SER A 29 4.157 -2.242 7.824 1.00 0.00 H new ATOM 430 N HIS A 30 1.520 -3.299 4.182 1.00 0.00 N ATOM 431 CA HIS A 30 0.303 -4.083 4.006 1.00 0.00 C ATOM 432 C HIS A 30 0.375 -4.923 2.735 1.00 0.00 C ATOM 433 O HIS A 30 -0.114 -6.052 2.695 1.00 0.00 O ATOM 434 CB HIS A 30 -0.918 -3.163 3.953 1.00 0.00 C ATOM 435 CG HIS A 30 -2.219 -3.899 3.866 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.190 -3.829 4.843 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.709 -4.721 2.909 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.219 -4.578 4.492 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.953 -5.131 3.322 1.00 0.00 N ATOM 0 H HIS A 30 1.394 -2.293 4.066 1.00 0.00 H new ATOM 0 HA HIS A 30 0.208 -4.755 4.859 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.926 -2.532 4.842 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.826 -2.501 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.214 -5.002 1.991 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.125 -4.715 5.064 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.571 -5.760 2.809 1.00 0.00 H new ATOM 447 N LEU A 31 0.990 -4.365 1.697 1.00 0.00 N ATOM 448 CA LEU A 31 1.127 -5.062 0.423 1.00 0.00 C ATOM 449 C LEU A 31 1.951 -6.335 0.585 1.00 0.00 C ATOM 450 O LEU A 31 1.839 -7.266 -0.213 1.00 0.00 O ATOM 451 CB LEU A 31 1.781 -4.148 -0.614 1.00 0.00 C ATOM 452 CG LEU A 31 0.881 -3.070 -1.220 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.685 -2.151 -2.127 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.270 -3.705 -1.987 1.00 0.00 C ATOM 0 H LEU A 31 1.402 -3.432 1.713 1.00 0.00 H new ATOM 0 HA LEU A 31 0.130 -5.337 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.638 -3.659 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.167 -4.768 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 31 0.465 -2.473 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.028 -1.391 -2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.474 -1.669 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.130 -2.734 -2.933 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.900 -2.923 -2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.127 -4.327 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.862 -4.321 -1.310 1.00 0.00 H new ATOM 466 N ALA A 32 2.777 -6.371 1.626 1.00 0.00 N ATOM 467 CA ALA A 32 3.616 -7.531 1.896 1.00 0.00 C ATOM 468 C ALA A 32 2.839 -8.609 2.643 1.00 0.00 C ATOM 469 O ALA A 32 2.945 -9.795 2.328 1.00 0.00 O ATOM 470 CB ALA A 32 4.847 -7.120 2.690 1.00 0.00 C ATOM 0 H ALA A 32 2.883 -5.609 2.296 1.00 0.00 H new ATOM 0 HA ALA A 32 3.936 -7.946 0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.464 -7.997 2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.422 -6.391 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.538 -6.677 3.637 1.00 0.00 H new ATOM 476 N GLN A 33 2.059 -8.190 3.634 1.00 0.00 N ATOM 477 CA GLN A 33 1.264 -9.122 4.428 1.00 0.00 C ATOM 478 C GLN A 33 0.057 -9.615 3.638 1.00 0.00 C ATOM 479 O GLN A 33 -0.391 -10.739 3.863 1.00 0.00 O ATOM 480 CB GLN A 33 0.804 -8.455 5.724 1.00 0.00 C ATOM 481 CG GLN A 33 1.907 -8.311 6.761 1.00 0.00 C ATOM 482 CD GLN A 33 1.372 -8.231 8.176 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.275 -8.712 8.465 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.144 -7.623 9.069 1.00 0.00 N ATOM 0 H GLN A 33 1.960 -7.212 3.907 1.00 0.00 H new ATOM 0 HA GLN A 33 1.890 -9.980 4.673 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.404 -7.468 5.492 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.012 -9.037 6.152 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.588 -9.159 6.682 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.488 -7.414 6.545 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.046 -7.239 8.786 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.835 -7.540 10.038 1.00 0.00 H new ATOM 493 N CYS A 34 -0.439 -8.776 2.741 1.00 0.00 N ATOM 494 CA CYS A 34 -1.590 -9.140 1.932 1.00 0.00 C ATOM 495 C CYS A 34 -1.148 -10.194 0.914 1.00 0.00 C ATOM 496 O CYS A 34 -1.860 -11.153 0.616 1.00 0.00 O ATOM 497 CB CYS A 34 -2.213 -7.918 1.253 1.00 0.00 C ATOM 498 SG CYS A 34 -4.018 -8.157 1.071 1.00 0.00 S ATOM 0 H CYS A 34 -0.065 -7.845 2.556 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.369 -9.557 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.014 -7.023 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.758 -7.763 0.275 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.623 -7.015 1.210 1.00 0.00 H new ATOM 503 N LEU A 35 0.054 -9.993 0.384 1.00 0.00 N ATOM 504 CA LEU A 35 0.618 -10.909 -0.600 1.00 0.00 C ATOM 505 C LEU A 35 0.706 -12.325 -0.040 1.00 0.00 C ATOM 506 O LEU A 35 0.335 -13.292 -0.705 1.00 0.00 O ATOM 507 CB LEU A 35 2.006 -10.433 -1.033 1.00 0.00 C ATOM 508 CG LEU A 35 2.041 -9.425 -2.183 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.406 -8.761 -2.268 1.00 0.00 C ATOM 510 CD2 LEU A 35 1.694 -10.106 -3.499 1.00 0.00 C ATOM 0 H LEU A 35 0.656 -9.204 0.620 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.042 -10.922 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.501 -9.987 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.593 -11.305 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 35 1.296 -8.654 -1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.413 -8.047 -3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.616 -8.240 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 35 4.170 -9.520 -2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.724 -9.374 -4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.416 -10.898 -3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.694 -10.534 -3.434 1.00 0.00 H new