USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -2.35 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.423 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.49 K(o=-7.4,f=-17!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.97 K(o=-7.4,f=-8.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.87! X(o=-3.9!,f=-3.8) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.347 -1.584 0.415 1.00 0.00 N ATOM 100 CA ARG A 11 15.135 -0.304 -0.251 1.00 0.00 C ATOM 101 C ARG A 11 15.478 0.856 0.679 1.00 0.00 C ATOM 102 O ARG A 11 15.436 0.735 1.903 1.00 0.00 O ATOM 103 CB ARG A 11 13.685 -0.183 -0.722 1.00 0.00 C ATOM 104 CG ARG A 11 13.343 -1.100 -1.885 1.00 0.00 C ATOM 105 CD ARG A 11 13.997 -0.631 -3.175 1.00 0.00 C ATOM 106 NE ARG A 11 13.347 -1.195 -4.355 1.00 0.00 N ATOM 107 CZ ARG A 11 13.952 -1.341 -5.528 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.215 -0.967 -5.677 1.00 0.00 N ATOM 109 NH2 ARG A 11 13.294 -1.863 -6.555 1.00 0.00 N ATOM 0 HA ARG A 11 15.795 -0.260 -1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.021 -0.406 0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.492 0.849 -1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.670 -2.115 -1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.261 -1.135 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.959 0.457 -3.226 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.050 -0.914 -3.171 1.00 0.00 H new ATOM 0 HE ARG A 11 12.375 -1.493 -4.274 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.724 -0.566 -4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.677 -1.080 -6.579 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.322 -2.153 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.760 -1.975 -7.456 1.00 0.00 H new ATOM 123 N PRO A 12 15.826 2.008 0.086 1.00 0.00 N ATOM 124 CA PRO A 12 16.182 3.212 0.842 1.00 0.00 C ATOM 125 C PRO A 12 14.981 3.827 1.553 1.00 0.00 C ATOM 126 O PRO A 12 15.104 4.350 2.660 1.00 0.00 O ATOM 127 CB PRO A 12 16.712 4.163 -0.234 1.00 0.00 C ATOM 128 CG PRO A 12 16.055 3.713 -1.493 1.00 0.00 C ATOM 129 CD PRO A 12 15.898 2.223 -1.369 1.00 0.00 C ATOM 0 HA PRO A 12 16.901 2.999 1.633 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.462 5.199 -0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.798 4.107 -0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 12 15.087 4.198 -1.623 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.660 3.971 -2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.998 1.870 -1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.740 1.692 -1.813 1.00 0.00 H new ATOM 137 N PHE A 13 13.821 3.760 0.908 1.00 0.00 N ATOM 138 CA PHE A 13 12.597 4.311 1.479 1.00 0.00 C ATOM 139 C PHE A 13 11.572 3.211 1.734 1.00 0.00 C ATOM 140 O PHE A 13 11.681 2.108 1.197 1.00 0.00 O ATOM 141 CB PHE A 13 12.005 5.369 0.544 1.00 0.00 C ATOM 142 CG PHE A 13 12.802 6.641 0.498 1.00 0.00 C ATOM 143 CD1 PHE A 13 14.036 6.679 -0.130 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.316 7.800 1.082 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.771 7.849 -0.175 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.046 8.972 1.040 1.00 0.00 C ATOM 147 CZ PHE A 13 14.276 8.996 0.412 1.00 0.00 C ATOM 0 H PHE A 13 13.703 3.330 -0.009 1.00 0.00 H new ATOM 0 HA PHE A 13 12.848 4.777 2.432 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.937 4.956 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.989 5.598 0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.429 5.784 -0.590 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.355 7.787 1.576 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.731 7.866 -0.669 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.655 9.869 1.498 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.849 9.911 0.380 1.00 0.00 H new ATOM 157 N LYS A 14 10.576 3.517 2.558 1.00 0.00 N ATOM 158 CA LYS A 14 9.530 2.556 2.885 1.00 0.00 C ATOM 159 C LYS A 14 8.254 3.269 3.323 1.00 0.00 C ATOM 160 O LYS A 14 8.295 4.409 3.786 1.00 0.00 O ATOM 161 CB LYS A 14 10.004 1.612 3.993 1.00 0.00 C ATOM 162 CG LYS A 14 9.089 0.419 4.208 1.00 0.00 C ATOM 163 CD LYS A 14 9.359 -0.257 5.542 1.00 0.00 C ATOM 164 CE LYS A 14 8.959 -1.724 5.514 1.00 0.00 C ATOM 165 NZ LYS A 14 10.078 -2.595 5.058 1.00 0.00 N ATOM 0 H LYS A 14 10.471 4.424 3.012 1.00 0.00 H new ATOM 0 HA LYS A 14 9.312 1.975 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.004 1.253 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.084 2.171 4.925 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.050 0.745 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.230 -0.299 3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.418 -0.172 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.808 0.257 6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.641 -2.033 6.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.104 -1.855 4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.766 -3.587 5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.365 -2.317 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.886 -2.490 5.705 1.00 0.00 H new ATOM 179 N CYS A 15 7.122 2.590 3.174 1.00 0.00 N ATOM 180 CA CYS A 15 5.833 3.157 3.554 1.00 0.00 C ATOM 181 C CYS A 15 5.380 2.617 4.907 1.00 0.00 C ATOM 182 O CYS A 15 5.687 1.482 5.269 1.00 0.00 O ATOM 183 CB CYS A 15 4.781 2.844 2.489 1.00 0.00 C ATOM 184 SG CYS A 15 3.062 3.034 3.064 1.00 0.00 S ATOM 0 H CYS A 15 7.071 1.645 2.792 1.00 0.00 H new ATOM 0 HA CYS A 15 5.948 4.238 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.941 3.499 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.925 1.821 2.140 1.00 0.00 H new ATOM 0 HG CYS A 15 2.246 2.750 2.093 1.00 0.00 H new ATOM 189 N ASN A 16 4.646 3.439 5.651 1.00 0.00 N ATOM 190 CA ASN A 16 4.150 3.045 6.964 1.00 0.00 C ATOM 191 C ASN A 16 2.707 2.557 6.877 1.00 0.00 C ATOM 192 O ASN A 16 2.273 1.729 7.676 1.00 0.00 O ATOM 193 CB ASN A 16 4.245 4.219 7.941 1.00 0.00 C ATOM 194 CG ASN A 16 5.536 4.999 7.785 1.00 0.00 C ATOM 195 OD1 ASN A 16 5.553 6.082 7.199 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.626 4.451 8.309 1.00 0.00 N ATOM 0 H ASN A 16 4.382 4.382 5.366 1.00 0.00 H new ATOM 0 HA ASN A 16 4.770 2.226 7.328 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.399 4.888 7.784 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.171 3.845 8.962 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.524 4.930 8.234 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.566 3.552 8.786 1.00 0.00 H new ATOM 203 N GLU A 17 1.971 3.076 5.899 1.00 0.00 N ATOM 204 CA GLU A 17 0.577 2.693 5.708 1.00 0.00 C ATOM 205 C GLU A 17 0.444 1.179 5.569 1.00 0.00 C ATOM 206 O GLU A 17 -0.268 0.534 6.339 1.00 0.00 O ATOM 207 CB GLU A 17 0.001 3.382 4.470 1.00 0.00 C ATOM 208 CG GLU A 17 0.224 4.885 4.451 1.00 0.00 C ATOM 209 CD GLU A 17 -0.684 5.622 5.416 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.847 5.197 5.577 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.232 6.624 6.009 1.00 0.00 O ATOM 0 H GLU A 17 2.316 3.762 5.228 1.00 0.00 H new ATOM 0 HA GLU A 17 0.015 3.011 6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.451 2.945 3.579 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.069 3.181 4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.263 5.097 4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.056 5.261 3.442 1.00 0.00 H new ATOM 218 N CYS A 18 1.133 0.618 4.581 1.00 0.00 N ATOM 219 CA CYS A 18 1.092 -0.819 4.338 1.00 0.00 C ATOM 220 C CYS A 18 2.472 -1.442 4.525 1.00 0.00 C ATOM 221 O CYS A 18 2.607 -2.511 5.119 1.00 0.00 O ATOM 222 CB CYS A 18 0.579 -1.104 2.926 1.00 0.00 C ATOM 223 SG CYS A 18 1.612 -0.397 1.602 1.00 0.00 S ATOM 0 H CYS A 18 1.727 1.138 3.935 1.00 0.00 H new ATOM 0 HA CYS A 18 0.410 -1.265 5.062 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.515 -2.183 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.433 -0.710 2.832 1.00 0.00 H new ATOM 0 HG CYS A 18 1.098 -0.693 0.445 1.00 0.00 H new ATOM 228 N GLY A 19 3.496 -0.764 4.014 1.00 0.00 N ATOM 229 CA GLY A 19 4.852 -1.265 4.135 1.00 0.00 C ATOM 230 C GLY A 19 5.538 -1.411 2.791 1.00 0.00 C ATOM 231 O GLY A 19 6.447 -2.227 2.635 1.00 0.00 O ATOM 0 H GLY A 19 3.410 0.123 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.431 -0.589 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.835 -2.232 4.638 1.00 0.00 H new ATOM 235 N LYS A 20 5.102 -0.619 1.817 1.00 0.00 N ATOM 236 CA LYS A 20 5.680 -0.663 0.479 1.00 0.00 C ATOM 237 C LYS A 20 7.099 -0.105 0.480 1.00 0.00 C ATOM 238 O LYS A 20 7.486 0.632 1.386 1.00 0.00 O ATOM 239 CB LYS A 20 4.810 0.128 -0.500 1.00 0.00 C ATOM 240 CG LYS A 20 5.246 -0.008 -1.949 1.00 0.00 C ATOM 241 CD LYS A 20 4.972 -1.403 -2.485 1.00 0.00 C ATOM 242 CE LYS A 20 3.525 -1.554 -2.930 1.00 0.00 C ATOM 243 NZ LYS A 20 3.263 -2.897 -3.518 1.00 0.00 N ATOM 0 H LYS A 20 4.350 0.061 1.929 1.00 0.00 H new ATOM 0 HA LYS A 20 5.719 -1.705 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.777 -0.207 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.830 1.181 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.720 0.727 -2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.310 0.212 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.636 -1.608 -3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.196 -2.141 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.864 -1.396 -2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.288 -0.784 -3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.266 -2.960 -3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.875 -3.039 -4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.464 -3.631 -2.810 1.00 0.00 H new ATOM 257 N GLY A 21 7.871 -0.461 -0.542 1.00 0.00 N ATOM 258 CA GLY A 21 9.239 0.015 -0.640 1.00 0.00 C ATOM 259 C GLY A 21 9.561 0.575 -2.011 1.00 0.00 C ATOM 260 O GLY A 21 9.071 0.077 -3.024 1.00 0.00 O ATOM 0 H GLY A 21 7.574 -1.070 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.407 0.785 0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.922 -0.804 -0.416 1.00 0.00 H new ATOM 264 N PHE A 22 10.387 1.616 -2.045 1.00 0.00 N ATOM 265 CA PHE A 22 10.773 2.246 -3.302 1.00 0.00 C ATOM 266 C PHE A 22 12.221 2.722 -3.250 1.00 0.00 C ATOM 267 O PHE A 22 12.791 2.896 -2.174 1.00 0.00 O ATOM 268 CB PHE A 22 9.847 3.425 -3.611 1.00 0.00 C ATOM 269 CG PHE A 22 8.401 3.037 -3.730 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.616 2.886 -2.598 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.827 2.823 -4.972 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.285 2.528 -2.705 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.497 2.465 -5.085 1.00 0.00 C ATOM 274 CZ PHE A 22 5.725 2.319 -3.950 1.00 0.00 C ATOM 0 H PHE A 22 10.802 2.041 -1.216 1.00 0.00 H new ATOM 0 HA PHE A 22 10.682 1.504 -4.095 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.950 4.173 -2.825 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.167 3.894 -4.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.049 3.050 -1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.426 2.937 -5.863 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.684 2.412 -1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.062 2.300 -6.060 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.685 2.042 -4.035 1.00 0.00 H new ATOM 284 N GLY A 23 12.812 2.930 -4.423 1.00 0.00 N ATOM 285 CA GLY A 23 14.189 3.383 -4.490 1.00 0.00 C ATOM 286 C GLY A 23 14.304 4.894 -4.468 1.00 0.00 C ATOM 287 O GLY A 23 15.202 5.446 -3.832 1.00 0.00 O ATOM 0 H GLY A 23 12.362 2.793 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.746 2.967 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.650 3.000 -5.400 1.00 0.00 H new ATOM 291 N ARG A 24 13.394 5.566 -5.165 1.00 0.00 N ATOM 292 CA ARG A 24 13.399 7.022 -5.225 1.00 0.00 C ATOM 293 C ARG A 24 12.391 7.610 -4.241 1.00 0.00 C ATOM 294 O ARG A 24 11.359 7.003 -3.958 1.00 0.00 O ATOM 295 CB ARG A 24 13.079 7.497 -6.644 1.00 0.00 C ATOM 296 CG ARG A 24 14.197 7.235 -7.640 1.00 0.00 C ATOM 297 CD ARG A 24 13.713 7.387 -9.073 1.00 0.00 C ATOM 298 NE ARG A 24 14.816 7.357 -10.030 1.00 0.00 N ATOM 299 CZ ARG A 24 14.649 7.212 -11.340 1.00 0.00 C ATOM 300 NH1 ARG A 24 13.430 7.086 -11.846 1.00 0.00 N ATOM 301 NH2 ARG A 24 15.702 7.194 -12.146 1.00 0.00 N ATOM 0 H ARG A 24 12.643 5.125 -5.696 1.00 0.00 H new ATOM 0 HA ARG A 24 14.395 7.368 -4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.173 7.000 -6.989 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.867 8.566 -6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.019 7.928 -7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.589 6.229 -7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.010 6.587 -9.305 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.171 8.327 -9.175 1.00 0.00 H new ATOM 0 HE ARG A 24 15.767 7.453 -9.673 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.618 7.100 -11.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.304 6.975 -12.852 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.641 7.292 -11.760 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.573 7.083 -13.152 1.00 0.00 H new ATOM 315 N ARG A 25 12.699 8.795 -3.725 1.00 0.00 N ATOM 316 CA ARG A 25 11.822 9.464 -2.772 1.00 0.00 C ATOM 317 C ARG A 25 10.463 9.761 -3.399 1.00 0.00 C ATOM 318 O ARG A 25 9.423 9.397 -2.850 1.00 0.00 O ATOM 319 CB ARG A 25 12.463 10.764 -2.281 1.00 0.00 C ATOM 320 CG ARG A 25 11.822 11.322 -1.021 1.00 0.00 C ATOM 321 CD ARG A 25 10.334 11.569 -1.216 1.00 0.00 C ATOM 322 NE ARG A 25 9.855 12.689 -0.409 1.00 0.00 N ATOM 323 CZ ARG A 25 9.599 12.601 0.891 1.00 0.00 C ATOM 324 NH1 ARG A 25 9.775 11.452 1.529 1.00 0.00 N ATOM 325 NH2 ARG A 25 9.166 13.664 1.556 1.00 0.00 N ATOM 0 H ARG A 25 13.549 9.312 -3.951 1.00 0.00 H new ATOM 0 HA ARG A 25 11.674 8.796 -1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.522 10.588 -2.092 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.400 11.511 -3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.971 10.625 -0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.314 12.254 -0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.135 11.769 -2.269 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.779 10.669 -0.952 1.00 0.00 H new ATOM 0 HE ARG A 25 9.709 13.587 -0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.108 10.632 1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.577 11.388 2.528 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.029 14.550 1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.970 13.596 2.555 1.00 0.00 H new ATOM 339 N SER A 26 10.480 10.423 -4.551 1.00 0.00 N ATOM 340 CA SER A 26 9.249 10.772 -5.251 1.00 0.00 C ATOM 341 C SER A 26 8.479 9.517 -5.653 1.00 0.00 C ATOM 342 O SER A 26 7.250 9.528 -5.731 1.00 0.00 O ATOM 343 CB SER A 26 9.563 11.610 -6.491 1.00 0.00 C ATOM 344 OG SER A 26 8.385 11.900 -7.223 1.00 0.00 O ATOM 0 H SER A 26 11.333 10.729 -5.020 1.00 0.00 H new ATOM 0 HA SER A 26 8.628 11.358 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.047 12.540 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.267 11.074 -7.127 1.00 0.00 H new ATOM 0 HG SER A 26 8.613 12.438 -8.010 1.00 0.00 H new ATOM 350 N HIS A 27 9.211 8.437 -5.907 1.00 0.00 N ATOM 351 CA HIS A 27 8.597 7.174 -6.300 1.00 0.00 C ATOM 352 C HIS A 27 7.665 6.658 -5.207 1.00 0.00 C ATOM 353 O HIS A 27 6.597 6.115 -5.493 1.00 0.00 O ATOM 354 CB HIS A 27 9.674 6.131 -6.601 1.00 0.00 C ATOM 355 CG HIS A 27 10.117 6.123 -8.032 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.833 5.087 -8.593 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.940 7.033 -9.019 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.079 5.360 -9.861 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.547 6.535 -10.145 1.00 0.00 N ATOM 0 H HIS A 27 10.229 8.411 -5.848 1.00 0.00 H new ATOM 0 HA HIS A 27 8.009 7.350 -7.201 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.538 6.318 -5.963 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.294 5.143 -6.341 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.418 7.975 -8.936 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.623 4.730 -10.549 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.582 6.997 -11.054 1.00 0.00 H new ATOM 367 N LEU A 28 8.076 6.832 -3.956 1.00 0.00 N ATOM 368 CA LEU A 28 7.278 6.385 -2.820 1.00 0.00 C ATOM 369 C LEU A 28 6.185 7.396 -2.489 1.00 0.00 C ATOM 370 O LEU A 28 5.014 7.040 -2.365 1.00 0.00 O ATOM 371 CB LEU A 28 8.173 6.166 -1.598 1.00 0.00 C ATOM 372 CG LEU A 28 7.473 6.197 -0.239 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.574 4.981 -0.074 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.495 6.265 0.886 1.00 0.00 C ATOM 0 H LEU A 28 8.957 7.279 -3.703 1.00 0.00 H new ATOM 0 HA LEU A 28 6.804 5.442 -3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.671 5.203 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.951 6.929 -1.601 1.00 0.00 H new ATOM 0 HG LEU A 28 6.852 7.091 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.084 5.020 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.819 4.977 -0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.174 4.073 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.979 6.286 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.143 5.390 0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.096 7.168 0.777 1.00 0.00 H new ATOM 386 N ALA A 29 6.577 8.658 -2.350 1.00 0.00 N ATOM 387 CA ALA A 29 5.630 9.722 -2.039 1.00 0.00 C ATOM 388 C ALA A 29 4.294 9.488 -2.736 1.00 0.00 C ATOM 389 O ALA A 29 3.232 9.667 -2.140 1.00 0.00 O ATOM 390 CB ALA A 29 6.205 11.073 -2.435 1.00 0.00 C ATOM 0 H ALA A 29 7.544 8.969 -2.448 1.00 0.00 H new ATOM 0 HA ALA A 29 5.455 9.716 -0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.487 11.858 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.130 11.249 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.410 11.081 -3.505 1.00 0.00 H new ATOM 396 N GLY A 30 4.354 9.089 -4.003 1.00 0.00 N ATOM 397 CA GLY A 30 3.141 8.839 -4.760 1.00 0.00 C ATOM 398 C GLY A 30 2.384 7.625 -4.258 1.00 0.00 C ATOM 399 O GLY A 30 1.153 7.614 -4.243 1.00 0.00 O ATOM 0 H GLY A 30 5.220 8.934 -4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.495 9.715 -4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.395 8.696 -5.810 1.00 0.00 H new ATOM 403 N HIS A 31 3.122 6.598 -3.847 1.00 0.00 N ATOM 404 CA HIS A 31 2.512 5.372 -3.344 1.00 0.00 C ATOM 405 C HIS A 31 1.576 5.671 -2.176 1.00 0.00 C ATOM 406 O HIS A 31 0.713 4.861 -1.836 1.00 0.00 O ATOM 407 CB HIS A 31 3.593 4.383 -2.906 1.00 0.00 C ATOM 408 CG HIS A 31 3.057 3.205 -2.152 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.536 2.088 -2.771 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.964 2.973 -0.821 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.145 1.222 -1.854 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.394 1.734 -0.663 1.00 0.00 N ATOM 0 H HIS A 31 4.142 6.591 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 31 1.928 4.928 -4.150 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.127 4.028 -3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.319 4.904 -2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.279 3.639 -0.031 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.697 0.258 -2.046 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.195 1.282 0.230 1.00 0.00 H new ATOM 420 N LEU A 32 1.754 6.837 -1.566 1.00 0.00 N ATOM 421 CA LEU A 32 0.925 7.243 -0.436 1.00 0.00 C ATOM 422 C LEU A 32 -0.277 8.056 -0.905 1.00 0.00 C ATOM 423 O LEU A 32 -1.324 8.064 -0.258 1.00 0.00 O ATOM 424 CB LEU A 32 1.751 8.060 0.560 1.00 0.00 C ATOM 425 CG LEU A 32 2.948 7.344 1.186 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.687 5.849 1.281 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.212 7.616 0.382 1.00 0.00 C ATOM 0 H LEU A 32 2.464 7.518 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 32 0.560 6.342 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.113 8.955 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.092 8.392 1.362 1.00 0.00 H new ATOM 0 HG LEU A 32 3.091 7.732 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.550 5.357 1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.807 5.672 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.517 5.445 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.054 7.099 0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.079 7.257 -0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.410 8.688 0.366 1.00 0.00 H new ATOM 439 N ARG A 33 -0.119 8.737 -2.036 1.00 0.00 N ATOM 440 CA ARG A 33 -1.191 9.552 -2.593 1.00 0.00 C ATOM 441 C ARG A 33 -2.482 8.746 -2.710 1.00 0.00 C ATOM 442 O ARG A 33 -3.576 9.275 -2.511 1.00 0.00 O ATOM 443 CB ARG A 33 -0.788 10.094 -3.966 1.00 0.00 C ATOM 444 CG ARG A 33 0.026 11.375 -3.900 1.00 0.00 C ATOM 445 CD ARG A 33 0.292 11.938 -5.287 1.00 0.00 C ATOM 446 NE ARG A 33 -0.753 12.867 -5.711 1.00 0.00 N ATOM 447 CZ ARG A 33 -0.777 14.151 -5.370 1.00 0.00 C ATOM 448 NH1 ARG A 33 0.182 14.655 -4.606 1.00 0.00 N ATOM 449 NH2 ARG A 33 -1.761 14.932 -5.795 1.00 0.00 N ATOM 0 H ARG A 33 0.741 8.740 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.366 10.389 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.211 9.334 -4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.688 10.275 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.506 12.115 -3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.973 11.180 -3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.255 12.449 -5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.362 11.119 -6.003 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.505 12.510 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.941 14.057 -4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.161 15.641 -4.346 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.500 14.547 -6.384 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.779 15.918 -5.533 1.00 0.00 H new ATOM 463 N LEU A 34 -2.346 7.466 -3.035 1.00 0.00 N ATOM 464 CA LEU A 34 -3.500 6.586 -3.180 1.00 0.00 C ATOM 465 C LEU A 34 -4.087 6.228 -1.818 1.00 0.00 C ATOM 466 O LEU A 34 -5.299 6.066 -1.675 1.00 0.00 O ATOM 467 CB LEU A 34 -3.105 5.312 -3.929 1.00 0.00 C ATOM 468 CG LEU A 34 -1.929 4.528 -3.346 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.391 3.653 -2.191 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.264 3.684 -4.423 1.00 0.00 C ATOM 0 H LEU A 34 -1.447 7.014 -3.203 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.260 7.116 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.972 4.653 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.863 5.579 -4.958 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.196 5.240 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.541 3.103 -1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.820 4.279 -1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.144 2.949 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.429 3.133 -3.990 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.989 2.981 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.897 4.332 -5.218 1.00 0.00 H new ATOM 482 N HIS A 35 -3.218 6.108 -0.819 1.00 0.00 N ATOM 483 CA HIS A 35 -3.650 5.772 0.533 1.00 0.00 C ATOM 484 C HIS A 35 -4.648 6.800 1.056 1.00 0.00 C ATOM 485 O HIS A 35 -5.582 6.460 1.782 1.00 0.00 O ATOM 486 CB HIS A 35 -2.445 5.691 1.471 1.00 0.00 C ATOM 487 CG HIS A 35 -1.838 4.324 1.549 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.521 3.223 2.021 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.604 3.883 1.210 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.732 2.164 1.971 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.564 2.537 1.482 1.00 0.00 N ATOM 0 H HIS A 35 -2.211 6.238 -0.920 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.141 4.799 0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.686 6.398 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.751 6.001 2.470 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.199 4.478 0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.998 1.163 2.278 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.238 1.925 1.331 1.00 0.00 H new ATOM 499 N SER A 36 -4.444 8.059 0.682 1.00 0.00 N ATOM 500 CA SER A 36 -5.323 9.138 1.117 1.00 0.00 C ATOM 501 C SER A 36 -6.208 9.615 -0.031 1.00 0.00 C ATOM 502 O SER A 36 -6.400 10.815 -0.224 1.00 0.00 O ATOM 503 CB SER A 36 -4.500 10.308 1.661 1.00 0.00 C ATOM 504 OG SER A 36 -4.043 10.042 2.976 1.00 0.00 O ATOM 0 H SER A 36 -3.678 8.357 0.079 1.00 0.00 H new ATOM 0 HA SER A 36 -5.963 8.753 1.911 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.648 10.493 1.007 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.105 11.214 1.659 1.00 0.00 H new ATOM 0 HG SER A 36 -3.518 10.804 3.300 1.00 0.00 H new