USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot -160:sc= -0.184! USER MOD Set 1.2: A 17 CYS SG : rot -87:sc= -5.32 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.4 X(o=-9.1,f=-9.5!) USER MOD Set 1.4: A 28 CYS SG : rot 139:sc= 1.46 USER MOD Set 1.5: A 31 CYS SG : rot -67:sc= -2.65 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -47:sc= 1 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -129:sc= -0.241 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -0.959 -12.707 1.533 1.00 0.00 N ATOM 101 CA TYR A 11 -1.584 -12.482 0.235 1.00 0.00 C ATOM 102 C TYR A 11 -2.721 -11.471 0.346 1.00 0.00 C ATOM 103 O TYR A 11 -3.497 -11.495 1.301 1.00 0.00 O ATOM 104 CB TYR A 11 -2.112 -13.800 -0.335 1.00 0.00 C ATOM 105 CG TYR A 11 -3.454 -14.208 0.227 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.555 -14.786 1.486 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.622 -14.017 -0.501 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.780 -15.162 2.004 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.851 -14.388 0.009 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.925 -14.960 1.262 1.00 0.00 C ATOM 111 OH TYR A 11 -7.147 -15.332 1.773 1.00 0.00 O ATOM 0 HA TYR A 11 -0.828 -12.079 -0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.193 -13.711 -1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.388 -14.589 -0.133 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.661 -14.944 2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.568 -13.571 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.840 -15.611 2.984 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.749 -14.231 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.851 -15.120 1.125 1.00 0.00 H new ATOM 121 N TRP A 12 -2.812 -10.584 -0.638 1.00 0.00 N ATOM 122 CA TRP A 12 -3.854 -9.564 -0.653 1.00 0.00 C ATOM 123 C TRP A 12 -4.788 -9.757 -1.842 1.00 0.00 C ATOM 124 O TRP A 12 -4.340 -9.998 -2.963 1.00 0.00 O ATOM 125 CB TRP A 12 -3.230 -8.168 -0.701 1.00 0.00 C ATOM 126 CG TRP A 12 -2.234 -8.001 -1.809 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.927 -8.398 -1.803 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.465 -7.391 -3.083 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.332 -8.071 -2.997 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.254 -7.453 -3.800 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.576 -6.800 -3.690 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.126 -6.945 -5.090 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.448 -6.296 -4.970 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.230 -6.372 -5.659 1.00 0.00 C ATOM 0 H TRP A 12 -2.177 -10.550 -1.436 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.437 -9.663 0.263 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.021 -7.428 -0.819 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.741 -7.963 0.251 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.434 -8.896 -0.981 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.639 -8.258 -3.246 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.519 -6.738 -3.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.188 -7.001 -5.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.301 -5.836 -5.447 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.162 -5.970 -6.659 1.00 0.00 H new ATOM 145 N ASP A 13 -6.089 -9.650 -1.591 1.00 0.00 N ATOM 146 CA ASP A 13 -7.086 -9.813 -2.642 1.00 0.00 C ATOM 147 C ASP A 13 -7.268 -8.515 -3.424 1.00 0.00 C ATOM 148 O ASP A 13 -7.741 -7.514 -2.885 1.00 0.00 O ATOM 149 CB ASP A 13 -8.423 -10.253 -2.043 1.00 0.00 C ATOM 150 CG ASP A 13 -8.883 -9.341 -0.923 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.263 -9.372 0.160 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.865 -8.597 -1.129 1.00 0.00 O ATOM 0 H ASP A 13 -6.477 -9.451 -0.669 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.733 -10.583 -3.327 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.180 -10.272 -2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.331 -11.271 -1.664 1.00 0.00 H new ATOM 157 N CYS A 14 -6.889 -8.539 -4.697 1.00 0.00 N ATOM 158 CA CYS A 14 -7.008 -7.366 -5.554 1.00 0.00 C ATOM 159 C CYS A 14 -8.460 -6.905 -5.647 1.00 0.00 C ATOM 160 O CYS A 14 -9.382 -7.661 -5.341 1.00 0.00 O ATOM 161 CB CYS A 14 -6.468 -7.671 -6.952 1.00 0.00 C ATOM 162 SG CYS A 14 -6.754 -6.345 -8.167 1.00 0.00 S ATOM 0 H CYS A 14 -6.496 -9.359 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.418 -6.564 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.397 -7.860 -6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.931 -8.588 -7.316 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.657 -6.830 -9.369 1.00 0.00 H new ATOM 167 N SER A 15 -8.654 -5.661 -6.072 1.00 0.00 N ATOM 168 CA SER A 15 -9.993 -5.098 -6.202 1.00 0.00 C ATOM 169 C SER A 15 -10.316 -4.797 -7.663 1.00 0.00 C ATOM 170 O SER A 15 -11.465 -4.900 -8.091 1.00 0.00 O ATOM 171 CB SER A 15 -10.117 -3.823 -5.367 1.00 0.00 C ATOM 172 OG SER A 15 -11.458 -3.366 -5.329 1.00 0.00 O ATOM 0 H SER A 15 -7.901 -5.024 -6.332 1.00 0.00 H new ATOM 0 HA SER A 15 -10.707 -5.835 -5.834 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.766 -4.013 -4.353 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.477 -3.047 -5.786 1.00 0.00 H new ATOM 0 HG SER A 15 -11.511 -2.551 -4.788 1.00 0.00 H new ATOM 178 N VAL A 16 -9.292 -4.422 -8.423 1.00 0.00 N ATOM 179 CA VAL A 16 -9.464 -4.106 -9.836 1.00 0.00 C ATOM 180 C VAL A 16 -9.950 -5.323 -10.616 1.00 0.00 C ATOM 181 O VAL A 16 -11.034 -5.308 -11.199 1.00 0.00 O ATOM 182 CB VAL A 16 -8.151 -3.599 -10.462 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.329 -3.356 -11.953 1.00 0.00 C ATOM 184 CG2 VAL A 16 -7.680 -2.334 -9.760 1.00 0.00 C ATOM 0 H VAL A 16 -8.335 -4.330 -8.084 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.214 -3.317 -9.895 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.387 -4.366 -10.332 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.391 -2.998 -12.378 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.617 -4.287 -12.442 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.107 -2.608 -12.110 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.751 -1.990 -10.215 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.441 -1.559 -9.857 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.510 -2.545 -8.704 1.00 0.00 H new ATOM 194 N CYS A 17 -9.139 -6.376 -10.623 1.00 0.00 N ATOM 195 CA CYS A 17 -9.485 -7.603 -11.332 1.00 0.00 C ATOM 196 C CYS A 17 -9.798 -8.728 -10.350 1.00 0.00 C ATOM 197 O CYS A 17 -10.023 -9.871 -10.749 1.00 0.00 O ATOM 198 CB CYS A 17 -8.341 -8.022 -12.257 1.00 0.00 C ATOM 199 SG CYS A 17 -6.801 -8.455 -11.386 1.00 0.00 S ATOM 0 H CYS A 17 -8.238 -6.404 -10.146 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.375 -7.409 -11.931 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.663 -8.878 -12.851 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.135 -7.210 -12.954 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.093 -7.381 -11.197 1.00 0.00 H new ATOM 204 N THR A 18 -9.810 -8.396 -9.062 1.00 0.00 N ATOM 205 CA THR A 18 -10.094 -9.378 -8.023 1.00 0.00 C ATOM 206 C THR A 18 -9.186 -10.595 -8.153 1.00 0.00 C ATOM 207 O THR A 18 -9.589 -11.718 -7.850 1.00 0.00 O ATOM 208 CB THR A 18 -11.563 -9.840 -8.073 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.705 -10.920 -9.001 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.477 -8.693 -8.476 1.00 0.00 C ATOM 0 H THR A 18 -9.626 -7.455 -8.714 1.00 0.00 H new ATOM 0 HA THR A 18 -9.907 -8.889 -7.067 1.00 0.00 H new ATOM 0 HB THR A 18 -11.849 -10.178 -7.077 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.246 -10.695 -9.837 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.509 -9.043 -8.505 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.388 -7.885 -7.750 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.190 -8.328 -9.462 1.00 0.00 H new ATOM 218 N PHE A 19 -7.957 -10.365 -8.605 1.00 0.00 N ATOM 219 CA PHE A 19 -6.991 -11.444 -8.775 1.00 0.00 C ATOM 220 C PHE A 19 -6.208 -11.682 -7.487 1.00 0.00 C ATOM 221 O PHE A 19 -5.854 -10.738 -6.780 1.00 0.00 O ATOM 222 CB PHE A 19 -6.027 -11.118 -9.918 1.00 0.00 C ATOM 223 CG PHE A 19 -4.884 -12.086 -10.033 1.00 0.00 C ATOM 224 CD1 PHE A 19 -4.999 -13.225 -10.814 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.695 -11.856 -9.360 1.00 0.00 C ATOM 226 CE1 PHE A 19 -3.949 -14.117 -10.920 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.641 -12.745 -9.463 1.00 0.00 C ATOM 228 CZ PHE A 19 -2.768 -13.876 -10.245 1.00 0.00 C ATOM 0 H PHE A 19 -7.607 -9.441 -8.860 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.540 -12.354 -9.019 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.580 -11.108 -10.857 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.629 -10.114 -9.772 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.919 -13.418 -11.346 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.590 -10.972 -8.748 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.052 -15.002 -11.530 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.720 -12.555 -8.933 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.946 -14.571 -10.329 1.00 0.00 H new ATOM 238 N ARG A 20 -5.943 -12.949 -7.189 1.00 0.00 N ATOM 239 CA ARG A 20 -5.204 -13.312 -5.985 1.00 0.00 C ATOM 240 C ARG A 20 -3.702 -13.144 -6.198 1.00 0.00 C ATOM 241 O ARG A 20 -3.097 -13.849 -7.005 1.00 0.00 O ATOM 242 CB ARG A 20 -5.515 -14.755 -5.586 1.00 0.00 C ATOM 243 CG ARG A 20 -4.981 -15.137 -4.215 1.00 0.00 C ATOM 244 CD ARG A 20 -5.156 -16.623 -3.942 1.00 0.00 C ATOM 245 NE ARG A 20 -6.562 -16.992 -3.805 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.971 -18.159 -3.320 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.086 -19.064 -2.927 1.00 0.00 N ATOM 248 NH2 ARG A 20 -8.269 -18.422 -3.226 1.00 0.00 N ATOM 0 H ARG A 20 -6.229 -13.742 -7.764 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.517 -12.645 -5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.595 -14.902 -5.600 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.092 -15.428 -6.332 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.925 -14.876 -4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.500 -14.562 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.708 -17.196 -4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.621 -16.890 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.269 -16.317 -4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.088 -18.865 -2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.403 -19.959 -2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.953 -17.728 -3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.582 -19.318 -2.853 1.00 0.00 H new ATOM 262 N ASN A 21 -3.108 -12.205 -5.469 1.00 0.00 N ATOM 263 CA ASN A 21 -1.677 -11.944 -5.579 1.00 0.00 C ATOM 264 C ASN A 21 -0.939 -12.430 -4.335 1.00 0.00 C ATOM 265 O ASN A 21 -1.552 -12.928 -3.391 1.00 0.00 O ATOM 266 CB ASN A 21 -1.425 -10.449 -5.784 1.00 0.00 C ATOM 267 CG ASN A 21 -2.240 -9.877 -6.927 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.779 -9.823 -8.067 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.460 -9.445 -6.626 1.00 0.00 N ATOM 0 H ASN A 21 -3.595 -11.613 -4.796 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.298 -12.491 -6.442 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.666 -9.913 -4.866 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.365 -10.285 -5.980 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.055 -9.049 -7.354 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.802 -9.509 -5.667 1.00 0.00 H new ATOM 276 N SER A 22 0.382 -12.280 -4.341 1.00 0.00 N ATOM 277 CA SER A 22 1.205 -12.706 -3.216 1.00 0.00 C ATOM 278 C SER A 22 1.717 -11.502 -2.431 1.00 0.00 C ATOM 279 O SER A 22 1.998 -10.448 -3.002 1.00 0.00 O ATOM 280 CB SER A 22 2.384 -13.547 -3.708 1.00 0.00 C ATOM 281 OG SER A 22 3.266 -12.773 -4.503 1.00 0.00 O ATOM 0 H SER A 22 0.905 -11.866 -5.113 1.00 0.00 H new ATOM 0 HA SER A 22 0.586 -13.313 -2.555 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.924 -13.957 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.015 -14.393 -4.288 1.00 0.00 H new ATOM 0 HG SER A 22 4.012 -13.333 -4.804 1.00 0.00 H new ATOM 287 N ALA A 23 1.836 -11.667 -1.117 1.00 0.00 N ATOM 288 CA ALA A 23 2.316 -10.595 -0.253 1.00 0.00 C ATOM 289 C ALA A 23 3.587 -9.966 -0.813 1.00 0.00 C ATOM 290 O ALA A 23 3.715 -8.743 -0.862 1.00 0.00 O ATOM 291 CB ALA A 23 2.560 -11.121 1.153 1.00 0.00 C ATOM 0 H ALA A 23 1.607 -12.532 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 23 1.548 -9.823 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.918 -10.310 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.629 -11.517 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.308 -11.914 1.120 1.00 0.00 H new ATOM 297 N GLU A 24 4.524 -10.810 -1.234 1.00 0.00 N ATOM 298 CA GLU A 24 5.786 -10.335 -1.789 1.00 0.00 C ATOM 299 C GLU A 24 5.543 -9.304 -2.887 1.00 0.00 C ATOM 300 O GLU A 24 6.208 -8.269 -2.940 1.00 0.00 O ATOM 301 CB GLU A 24 6.598 -11.506 -2.344 1.00 0.00 C ATOM 302 CG GLU A 24 6.985 -12.532 -1.292 1.00 0.00 C ATOM 303 CD GLU A 24 5.839 -13.456 -0.929 1.00 0.00 C ATOM 304 OE1 GLU A 24 5.250 -14.062 -1.848 1.00 0.00 O ATOM 305 OE2 GLU A 24 5.531 -13.573 0.276 1.00 0.00 O ATOM 0 H GLU A 24 4.433 -11.825 -1.201 1.00 0.00 H new ATOM 0 HA GLU A 24 6.350 -9.860 -0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.020 -12.000 -3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.503 -11.120 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.823 -13.125 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.329 -12.016 -0.396 1.00 0.00 H new ATOM 312 N ALA A 25 4.586 -9.594 -3.762 1.00 0.00 N ATOM 313 CA ALA A 25 4.254 -8.693 -4.859 1.00 0.00 C ATOM 314 C ALA A 25 3.542 -7.445 -4.347 1.00 0.00 C ATOM 315 O ALA A 25 2.495 -7.535 -3.706 1.00 0.00 O ATOM 316 CB ALA A 25 3.394 -9.409 -5.889 1.00 0.00 C ATOM 0 H ALA A 25 4.027 -10.446 -3.733 1.00 0.00 H new ATOM 0 HA ALA A 25 5.184 -8.380 -5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.154 -8.724 -6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.939 -10.266 -6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.472 -9.751 -5.419 1.00 0.00 H new ATOM 322 N PHE A 26 4.117 -6.282 -4.633 1.00 0.00 N ATOM 323 CA PHE A 26 3.538 -5.016 -4.201 1.00 0.00 C ATOM 324 C PHE A 26 2.298 -4.676 -5.022 1.00 0.00 C ATOM 325 O PHE A 26 1.278 -4.248 -4.480 1.00 0.00 O ATOM 326 CB PHE A 26 4.568 -3.891 -4.323 1.00 0.00 C ATOM 327 CG PHE A 26 5.967 -4.320 -3.983 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.341 -4.525 -2.665 1.00 0.00 C ATOM 329 CD2 PHE A 26 6.908 -4.517 -4.981 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.628 -4.919 -2.349 1.00 0.00 C ATOM 331 CE2 PHE A 26 8.196 -4.911 -4.671 1.00 0.00 C ATOM 332 CZ PHE A 26 8.556 -5.113 -3.353 1.00 0.00 C ATOM 0 H PHE A 26 4.984 -6.190 -5.162 1.00 0.00 H new ATOM 0 HA PHE A 26 3.244 -5.118 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.553 -3.504 -5.342 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.278 -3.071 -3.666 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.619 -4.375 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.632 -4.361 -6.013 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.907 -5.075 -1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.920 -5.061 -5.458 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.561 -5.422 -3.108 1.00 0.00 H new ATOM 342 N LYS A 27 2.392 -4.870 -6.333 1.00 0.00 N ATOM 343 CA LYS A 27 1.279 -4.586 -7.231 1.00 0.00 C ATOM 344 C LYS A 27 0.650 -5.878 -7.743 1.00 0.00 C ATOM 345 O LYS A 27 1.123 -6.974 -7.440 1.00 0.00 O ATOM 346 CB LYS A 27 1.753 -3.735 -8.410 1.00 0.00 C ATOM 347 CG LYS A 27 2.627 -4.493 -9.395 1.00 0.00 C ATOM 348 CD LYS A 27 4.065 -4.577 -8.914 1.00 0.00 C ATOM 349 CE LYS A 27 5.042 -4.616 -10.080 1.00 0.00 C ATOM 350 NZ LYS A 27 5.319 -3.254 -10.616 1.00 0.00 N ATOM 0 H LYS A 27 3.229 -5.223 -6.798 1.00 0.00 H new ATOM 0 HA LYS A 27 0.525 -4.032 -6.671 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.883 -3.342 -8.937 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.309 -2.878 -8.029 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.230 -5.498 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.595 -3.999 -10.366 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.288 -3.719 -8.280 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.193 -5.469 -8.301 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.976 -5.076 -9.756 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.636 -5.243 -10.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.989 -3.322 -11.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.432 -2.825 -10.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.730 -2.663 -9.866 1.00 0.00 H new ATOM 364 N CYS A 28 -0.418 -5.742 -8.522 1.00 0.00 N ATOM 365 CA CYS A 28 -1.112 -6.898 -9.077 1.00 0.00 C ATOM 366 C CYS A 28 -0.332 -7.490 -10.247 1.00 0.00 C ATOM 367 O CYS A 28 0.551 -6.842 -10.809 1.00 0.00 O ATOM 368 CB CYS A 28 -2.518 -6.504 -9.535 1.00 0.00 C ATOM 369 SG CYS A 28 -3.715 -7.876 -9.525 1.00 0.00 S ATOM 0 H CYS A 28 -0.822 -4.842 -8.783 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.190 -7.653 -8.295 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.889 -5.708 -8.890 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.459 -6.095 -10.544 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.858 -7.451 -9.076 1.00 0.00 H new ATOM 374 N MET A 29 -0.664 -8.726 -10.608 1.00 0.00 N ATOM 375 CA MET A 29 0.005 -9.405 -11.712 1.00 0.00 C ATOM 376 C MET A 29 -0.903 -9.478 -12.935 1.00 0.00 C ATOM 377 O MET A 29 -0.431 -9.455 -14.071 1.00 0.00 O ATOM 378 CB MET A 29 0.427 -10.814 -11.291 1.00 0.00 C ATOM 379 CG MET A 29 1.515 -11.410 -12.169 1.00 0.00 C ATOM 380 SD MET A 29 1.955 -13.090 -11.686 1.00 0.00 S ATOM 381 CE MET A 29 1.858 -13.933 -13.264 1.00 0.00 C ATOM 0 H MET A 29 -1.392 -9.277 -10.152 1.00 0.00 H new ATOM 0 HA MET A 29 0.893 -8.831 -11.975 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.778 -10.786 -10.260 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.445 -11.468 -11.313 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.180 -11.410 -13.206 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.402 -10.778 -12.121 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.104 -14.986 -13.130 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.847 -13.845 -13.662 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.563 -13.482 -13.962 1.00 0.00 H new ATOM 391 N MET A 30 -2.207 -9.565 -12.694 1.00 0.00 N ATOM 392 CA MET A 30 -3.180 -9.641 -13.778 1.00 0.00 C ATOM 393 C MET A 30 -3.485 -8.253 -14.332 1.00 0.00 C ATOM 394 O MET A 30 -3.224 -7.969 -15.502 1.00 0.00 O ATOM 395 CB MET A 30 -4.470 -10.301 -13.288 1.00 0.00 C ATOM 396 CG MET A 30 -5.718 -9.794 -13.992 1.00 0.00 C ATOM 397 SD MET A 30 -5.713 -10.153 -15.759 1.00 0.00 S ATOM 398 CE MET A 30 -6.155 -8.553 -16.431 1.00 0.00 C ATOM 0 H MET A 30 -2.614 -9.585 -11.759 1.00 0.00 H new ATOM 0 HA MET A 30 -2.751 -10.246 -14.577 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.394 -11.379 -13.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.572 -10.129 -12.217 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.598 -10.248 -13.536 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.802 -8.717 -13.844 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.985 -8.668 -17.128 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.451 -7.887 -15.620 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.298 -8.129 -16.954 1.00 0.00 H new ATOM 408 N CYS A 31 -4.039 -7.391 -13.486 1.00 0.00 N ATOM 409 CA CYS A 31 -4.380 -6.033 -13.891 1.00 0.00 C ATOM 410 C CYS A 31 -3.176 -5.105 -13.752 1.00 0.00 C ATOM 411 O CYS A 31 -3.148 -4.018 -14.329 1.00 0.00 O ATOM 412 CB CYS A 31 -5.544 -5.504 -13.051 1.00 0.00 C ATOM 413 SG CYS A 31 -5.078 -5.012 -11.360 1.00 0.00 S ATOM 0 H CYS A 31 -4.261 -7.609 -12.515 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.679 -6.058 -14.939 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.984 -4.646 -13.559 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.316 -6.272 -12.995 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.718 -6.064 -10.686 1.00 0.00 H new ATOM 418 N ASP A 32 -2.185 -5.543 -12.984 1.00 0.00 N ATOM 419 CA ASP A 32 -0.977 -4.754 -12.770 1.00 0.00 C ATOM 420 C ASP A 32 -1.325 -3.350 -12.285 1.00 0.00 C ATOM 421 O ASP A 32 -0.758 -2.362 -12.752 1.00 0.00 O ATOM 422 CB ASP A 32 -0.160 -4.673 -14.060 1.00 0.00 C ATOM 423 CG ASP A 32 1.322 -4.487 -13.796 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.851 -5.163 -12.889 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.951 -3.666 -14.496 1.00 0.00 O ATOM 0 H ASP A 32 -2.194 -6.440 -12.499 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.381 -5.248 -12.002 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.311 -5.583 -14.640 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.525 -3.844 -14.666 1.00 0.00 H new ATOM 430 N VAL A 33 -2.262 -3.269 -11.346 1.00 0.00 N ATOM 431 CA VAL A 33 -2.686 -1.986 -10.797 1.00 0.00 C ATOM 432 C VAL A 33 -2.249 -1.838 -9.344 1.00 0.00 C ATOM 433 O VAL A 33 -2.246 -2.807 -8.585 1.00 0.00 O ATOM 434 CB VAL A 33 -4.215 -1.817 -10.882 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.649 -0.532 -10.194 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.673 -1.835 -12.333 1.00 0.00 C ATOM 0 H VAL A 33 -2.742 -4.077 -10.949 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.208 -1.212 -11.397 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.685 -2.654 -10.366 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.732 -0.430 -10.264 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.355 -0.564 -9.145 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.172 0.320 -10.679 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.756 -1.714 -12.374 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.196 -1.019 -12.875 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.396 -2.785 -12.790 1.00 0.00 H new ATOM 446 N ARG A 34 -1.881 -0.619 -8.964 1.00 0.00 N ATOM 447 CA ARG A 34 -1.441 -0.344 -7.601 1.00 0.00 C ATOM 448 C ARG A 34 -2.460 -0.857 -6.587 1.00 0.00 C ATOM 449 O ARG A 34 -3.664 -0.858 -6.846 1.00 0.00 O ATOM 450 CB ARG A 34 -1.222 1.157 -7.406 1.00 0.00 C ATOM 451 CG ARG A 34 -2.511 1.941 -7.217 1.00 0.00 C ATOM 452 CD ARG A 34 -3.057 2.443 -8.544 1.00 0.00 C ATOM 453 NE ARG A 34 -2.513 3.751 -8.900 1.00 0.00 N ATOM 454 CZ ARG A 34 -2.248 4.122 -10.148 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.476 3.288 -11.153 1.00 0.00 N ATOM 456 NH2 ARG A 34 -1.754 5.329 -10.392 1.00 0.00 N ATOM 0 H ARG A 34 -1.879 0.194 -9.580 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.498 -0.866 -7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.581 1.312 -6.538 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.689 1.553 -8.270 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.255 1.309 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.330 2.787 -6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.818 1.725 -9.329 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.144 2.505 -8.489 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.326 4.416 -8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.856 2.359 -10.969 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.272 3.575 -12.110 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.577 5.973 -9.621 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.551 5.613 -11.350 1.00 0.00 H new