USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 24 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Set 1.2: A 26 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Set 2.1: A 15 CYS SG : rot 30:sc= 0.0368 USER MOD Set 2.2: A 18 CYS SG : rot -29:sc= 0.00198 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.146 K(o=-1,f=-6.4!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.22 K(o=-1,f=-5.6!) USER MOD Single : A 11 ASN : amide:sc= -0.81 K(o=-0.81,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 1.14 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -44:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.650 9.991 -3.943 1.00 0.00 N ATOM 99 CA ASN A 11 11.936 9.188 -5.126 1.00 0.00 C ATOM 100 C ASN A 11 10.761 9.213 -6.098 1.00 0.00 C ATOM 101 O ASN A 11 9.629 9.531 -5.734 1.00 0.00 O ATOM 102 CB ASN A 11 12.251 7.746 -4.725 1.00 0.00 C ATOM 103 CG ASN A 11 13.742 7.477 -4.655 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.451 7.584 -5.656 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.225 7.127 -3.469 1.00 0.00 N ATOM 0 HA ASN A 11 12.805 9.617 -5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.801 7.535 -3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.795 7.064 -5.443 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.221 6.934 -3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.600 7.051 -2.666 1.00 0.00 H new ATOM 112 N PRO A 12 11.034 8.869 -7.366 1.00 0.00 N ATOM 113 CA PRO A 12 10.012 8.842 -8.416 1.00 0.00 C ATOM 114 C PRO A 12 9.009 7.710 -8.221 1.00 0.00 C ATOM 115 O PRO A 12 7.823 7.861 -8.512 1.00 0.00 O ATOM 116 CB PRO A 12 10.824 8.623 -9.695 1.00 0.00 C ATOM 117 CG PRO A 12 12.067 7.938 -9.243 1.00 0.00 C ATOM 118 CD PRO A 12 12.361 8.479 -7.871 1.00 0.00 C ATOM 0 HA PRO A 12 9.413 9.753 -8.425 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.275 8.014 -10.413 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.050 9.569 -10.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.929 6.857 -9.215 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.893 8.137 -9.926 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.828 7.728 -7.234 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.041 9.330 -7.912 1.00 0.00 H new ATOM 126 N PHE A 13 9.494 6.575 -7.727 1.00 0.00 N ATOM 127 CA PHE A 13 8.640 5.417 -7.494 1.00 0.00 C ATOM 128 C PHE A 13 7.672 5.677 -6.344 1.00 0.00 C ATOM 129 O PHE A 13 7.975 5.393 -5.185 1.00 0.00 O ATOM 130 CB PHE A 13 9.491 4.182 -7.189 1.00 0.00 C ATOM 131 CG PHE A 13 10.482 3.855 -8.270 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.105 3.097 -9.366 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.789 4.307 -8.189 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.015 2.794 -10.362 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.703 4.008 -9.181 1.00 0.00 C ATOM 136 CZ PHE A 13 12.316 3.251 -10.270 1.00 0.00 C ATOM 0 H PHE A 13 10.474 6.433 -7.481 1.00 0.00 H new ATOM 0 HA PHE A 13 8.061 5.237 -8.400 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.026 4.341 -6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.834 3.326 -7.039 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.089 2.739 -9.444 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.097 4.900 -7.341 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.709 2.201 -11.211 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.719 4.366 -9.105 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.028 3.017 -11.047 1.00 0.00 H new ATOM 146 N LYS A 14 6.505 6.222 -6.672 1.00 0.00 N ATOM 147 CA LYS A 14 5.490 6.521 -5.669 1.00 0.00 C ATOM 148 C LYS A 14 4.250 5.658 -5.875 1.00 0.00 C ATOM 149 O LYS A 14 3.756 5.520 -6.995 1.00 0.00 O ATOM 150 CB LYS A 14 5.109 8.002 -5.726 1.00 0.00 C ATOM 151 CG LYS A 14 4.944 8.641 -4.358 1.00 0.00 C ATOM 152 CD LYS A 14 3.511 9.087 -4.120 1.00 0.00 C ATOM 153 CE LYS A 14 3.452 10.335 -3.252 1.00 0.00 C ATOM 154 NZ LYS A 14 3.365 11.576 -4.069 1.00 0.00 N ATOM 0 H LYS A 14 6.239 6.466 -7.626 1.00 0.00 H new ATOM 0 HA LYS A 14 5.908 6.297 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.875 8.544 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.177 8.108 -6.282 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.238 7.930 -3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.612 9.498 -4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.027 9.285 -5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.953 8.282 -3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.589 10.276 -2.589 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.338 10.379 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.327 12.404 -3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.201 11.646 -4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.506 11.546 -4.655 1.00 0.00 H new ATOM 168 N CYS A 15 3.750 5.079 -4.788 1.00 0.00 N ATOM 169 CA CYS A 15 2.566 4.230 -4.849 1.00 0.00 C ATOM 170 C CYS A 15 1.333 5.043 -5.233 1.00 0.00 C ATOM 171 O CYS A 15 1.222 6.221 -4.894 1.00 0.00 O ATOM 172 CB CYS A 15 2.338 3.541 -3.502 1.00 0.00 C ATOM 173 SG CYS A 15 0.977 2.330 -3.508 1.00 0.00 S ATOM 0 H CYS A 15 4.147 5.182 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 15 2.732 3.472 -5.614 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.257 3.037 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.131 4.300 -2.748 1.00 0.00 H new ATOM 0 HG CYS A 15 0.865 1.809 -4.694 1.00 0.00 H new ATOM 178 N SER A 16 0.409 4.404 -5.943 1.00 0.00 N ATOM 179 CA SER A 16 -0.815 5.068 -6.377 1.00 0.00 C ATOM 180 C SER A 16 -1.901 4.955 -5.312 1.00 0.00 C ATOM 181 O SER A 16 -2.684 5.883 -5.105 1.00 0.00 O ATOM 182 CB SER A 16 -1.310 4.462 -7.692 1.00 0.00 C ATOM 183 OG SER A 16 -1.779 5.469 -8.572 1.00 0.00 O ATOM 0 H SER A 16 0.484 3.428 -6.230 1.00 0.00 H new ATOM 0 HA SER A 16 -0.591 6.123 -6.533 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.501 3.907 -8.167 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.110 3.750 -7.490 1.00 0.00 H new ATOM 0 HG SER A 16 -2.088 5.057 -9.406 1.00 0.00 H new ATOM 189 N LYS A 17 -1.944 3.810 -4.638 1.00 0.00 N ATOM 190 CA LYS A 17 -2.932 3.574 -3.592 1.00 0.00 C ATOM 191 C LYS A 17 -2.734 4.539 -2.428 1.00 0.00 C ATOM 192 O LYS A 17 -3.664 5.238 -2.024 1.00 0.00 O ATOM 193 CB LYS A 17 -2.840 2.130 -3.093 1.00 0.00 C ATOM 194 CG LYS A 17 -3.091 1.094 -4.175 1.00 0.00 C ATOM 195 CD LYS A 17 -4.479 0.488 -4.055 1.00 0.00 C ATOM 196 CE LYS A 17 -4.796 -0.416 -5.237 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.025 -1.223 -5.003 1.00 0.00 N ATOM 0 H LYS A 17 -1.305 3.031 -4.798 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.922 3.744 -4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.851 1.965 -2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.562 1.986 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.978 1.556 -5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.342 0.306 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.549 -0.083 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.221 1.284 -3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.925 0.190 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.953 -1.082 -5.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.207 -1.826 -5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.893 -1.820 -4.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.834 -0.587 -4.853 1.00 0.00 H new ATOM 211 N CYS A 18 -1.518 4.574 -1.895 1.00 0.00 N ATOM 212 CA CYS A 18 -1.197 5.455 -0.778 1.00 0.00 C ATOM 213 C CYS A 18 -0.039 6.383 -1.132 1.00 0.00 C ATOM 214 O CYS A 18 0.412 6.421 -2.277 1.00 0.00 O ATOM 215 CB CYS A 18 -0.846 4.632 0.463 1.00 0.00 C ATOM 216 SG CYS A 18 0.591 3.534 0.244 1.00 0.00 S ATOM 0 H CYS A 18 -0.738 4.002 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.075 6.065 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.648 5.311 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.710 4.030 0.743 1.00 0.00 H new ATOM 0 HG CYS A 18 0.684 3.185 -1.005 1.00 0.00 H new ATOM 221 N ASP A 19 0.438 7.129 -0.141 1.00 0.00 N ATOM 222 CA ASP A 19 1.545 8.056 -0.347 1.00 0.00 C ATOM 223 C ASP A 19 2.867 7.428 0.084 1.00 0.00 C ATOM 224 O ASP A 19 3.556 7.949 0.961 1.00 0.00 O ATOM 225 CB ASP A 19 1.304 9.351 0.430 1.00 0.00 C ATOM 226 CG ASP A 19 0.467 10.346 -0.349 1.00 0.00 C ATOM 227 OD1 ASP A 19 0.061 10.020 -1.484 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.216 11.450 0.177 1.00 0.00 O ATOM 0 H ASP A 19 0.076 7.110 0.812 1.00 0.00 H new ATOM 0 HA ASP A 19 1.602 8.285 -1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.805 9.119 1.371 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.263 9.805 0.681 1.00 0.00 H new ATOM 233 N ARG A 20 3.213 6.305 -0.538 1.00 0.00 N ATOM 234 CA ARG A 20 4.451 5.605 -0.217 1.00 0.00 C ATOM 235 C ARG A 20 5.459 5.733 -1.355 1.00 0.00 C ATOM 236 O ARG A 20 5.083 5.899 -2.516 1.00 0.00 O ATOM 237 CB ARG A 20 4.168 4.128 0.064 1.00 0.00 C ATOM 238 CG ARG A 20 3.955 3.818 1.537 1.00 0.00 C ATOM 239 CD ARG A 20 5.045 2.907 2.078 1.00 0.00 C ATOM 240 NE ARG A 20 4.800 2.525 3.466 1.00 0.00 N ATOM 241 CZ ARG A 20 4.921 3.362 4.490 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.281 4.621 4.283 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.681 2.940 5.725 1.00 0.00 N ATOM 0 H ARG A 20 2.654 5.861 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 20 4.877 6.063 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.283 3.824 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.000 3.530 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.940 4.747 2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.983 3.344 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.108 2.011 1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.008 3.412 2.006 1.00 0.00 H new ATOM 0 HE ARG A 20 4.521 1.563 3.660 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.466 4.949 3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.373 5.261 5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.403 1.972 5.888 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.774 3.583 6.511 1.00 0.00 H new ATOM 257 N VAL A 21 6.741 5.656 -1.015 1.00 0.00 N ATOM 258 CA VAL A 21 7.804 5.762 -2.007 1.00 0.00 C ATOM 259 C VAL A 21 8.853 4.674 -1.808 1.00 0.00 C ATOM 260 O VAL A 21 9.031 4.163 -0.703 1.00 0.00 O ATOM 261 CB VAL A 21 8.491 7.140 -1.948 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.293 7.391 -3.215 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.462 8.239 -1.732 1.00 0.00 C ATOM 0 H VAL A 21 7.069 5.520 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 21 7.338 5.638 -2.985 1.00 0.00 H new ATOM 0 HB VAL A 21 9.180 7.148 -1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.771 8.369 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.056 6.620 -3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.628 7.364 -4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.965 9.205 -1.693 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.747 8.235 -2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.936 8.065 -0.793 1.00 0.00 H new ATOM 273 N PHE A 22 9.546 4.325 -2.887 1.00 0.00 N ATOM 274 CA PHE A 22 10.579 3.296 -2.832 1.00 0.00 C ATOM 275 C PHE A 22 11.773 3.677 -3.703 1.00 0.00 C ATOM 276 O PHE A 22 11.668 4.534 -4.580 1.00 0.00 O ATOM 277 CB PHE A 22 10.011 1.949 -3.284 1.00 0.00 C ATOM 278 CG PHE A 22 8.807 1.512 -2.501 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.545 1.982 -2.826 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.937 0.632 -1.439 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.435 1.582 -2.106 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.831 0.228 -0.715 1.00 0.00 C ATOM 283 CZ PHE A 22 6.578 0.703 -1.050 1.00 0.00 C ATOM 0 H PHE A 22 9.411 4.739 -3.809 1.00 0.00 H new ATOM 0 HA PHE A 22 10.918 3.211 -1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.745 2.012 -4.339 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.787 1.189 -3.196 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.427 2.669 -3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.914 0.257 -1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.457 1.956 -2.369 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.946 -0.458 0.111 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.712 0.388 -0.487 1.00 0.00 H new ATOM 293 N THR A 23 12.909 3.033 -3.453 1.00 0.00 N ATOM 294 CA THR A 23 14.123 3.304 -4.212 1.00 0.00 C ATOM 295 C THR A 23 14.274 2.329 -5.374 1.00 0.00 C ATOM 296 O THR A 23 15.377 2.115 -5.877 1.00 0.00 O ATOM 297 CB THR A 23 15.375 3.218 -3.319 1.00 0.00 C ATOM 298 OG1 THR A 23 16.539 3.579 -4.070 1.00 0.00 O ATOM 299 CG2 THR A 23 15.543 1.814 -2.757 1.00 0.00 C ATOM 0 H THR A 23 13.013 2.320 -2.731 1.00 0.00 H new ATOM 0 HA THR A 23 14.032 4.318 -4.601 1.00 0.00 H new ATOM 0 HB THR A 23 15.250 3.913 -2.488 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.551 3.081 -4.914 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.434 1.777 -2.130 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.668 1.554 -2.161 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.648 1.104 -3.577 1.00 0.00 H new ATOM 307 N GLN A 24 13.159 1.741 -5.797 1.00 0.00 N ATOM 308 CA GLN A 24 13.169 0.789 -6.901 1.00 0.00 C ATOM 309 C GLN A 24 11.748 0.433 -7.325 1.00 0.00 C ATOM 310 O GLN A 24 10.784 0.750 -6.629 1.00 0.00 O ATOM 311 CB GLN A 24 13.927 -0.478 -6.502 1.00 0.00 C ATOM 312 CG GLN A 24 15.346 -0.536 -7.046 1.00 0.00 C ATOM 313 CD GLN A 24 15.735 -1.924 -7.516 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.172 -2.447 -8.478 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.703 -2.528 -6.837 1.00 0.00 N ATOM 0 H GLN A 24 12.238 1.907 -5.392 1.00 0.00 H new ATOM 0 HA GLN A 24 13.675 1.256 -7.746 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.961 -0.544 -5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.375 -1.348 -6.857 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.442 0.164 -7.876 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.041 -0.211 -6.272 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.142 -2.057 -6.046 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.008 -3.463 -7.106 1.00 0.00 H new ATOM 324 N ARG A 25 11.627 -0.227 -8.473 1.00 0.00 N ATOM 325 CA ARG A 25 10.323 -0.625 -8.991 1.00 0.00 C ATOM 326 C ARG A 25 9.882 -1.956 -8.390 1.00 0.00 C ATOM 327 O ARG A 25 8.689 -2.218 -8.246 1.00 0.00 O ATOM 328 CB ARG A 25 10.368 -0.732 -10.516 1.00 0.00 C ATOM 329 CG ARG A 25 8.995 -0.737 -11.167 1.00 0.00 C ATOM 330 CD ARG A 25 8.348 0.638 -11.114 1.00 0.00 C ATOM 331 NE ARG A 25 6.963 0.610 -11.578 1.00 0.00 N ATOM 332 CZ ARG A 25 6.619 0.595 -12.861 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.553 0.604 -13.802 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.338 0.569 -13.205 1.00 0.00 N ATOM 0 H ARG A 25 12.415 -0.497 -9.061 1.00 0.00 H new ATOM 0 HA ARG A 25 9.599 0.139 -8.708 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.946 0.102 -10.913 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.895 -1.645 -10.792 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.084 -1.058 -12.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.355 -1.461 -10.663 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.380 1.014 -10.092 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.922 1.332 -11.728 1.00 0.00 H new ATOM 0 HE ARG A 25 6.220 0.602 -10.879 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.539 0.622 -13.542 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.285 0.592 -14.786 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.616 0.561 -12.484 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.075 0.558 -14.190 1.00 0.00 H new ATOM 348 N ASN A 26 10.854 -2.793 -8.040 1.00 0.00 N ATOM 349 CA ASN A 26 10.566 -4.097 -7.455 1.00 0.00 C ATOM 350 C ASN A 26 9.942 -3.947 -6.071 1.00 0.00 C ATOM 351 O ASN A 26 8.956 -4.611 -5.748 1.00 0.00 O ATOM 352 CB ASN A 26 11.845 -4.931 -7.363 1.00 0.00 C ATOM 353 CG ASN A 26 12.233 -5.546 -8.694 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.442 -6.254 -9.317 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.455 -5.276 -9.136 1.00 0.00 N ATOM 0 H ASN A 26 11.848 -2.591 -8.152 1.00 0.00 H new ATOM 0 HA ASN A 26 9.853 -4.608 -8.102 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.660 -4.302 -7.005 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.707 -5.723 -6.627 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.772 -5.661 -10.026 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.077 -4.684 -8.586 1.00 0.00 H new ATOM 362 N TYR A 27 10.521 -3.071 -5.259 1.00 0.00 N ATOM 363 CA TYR A 27 10.024 -2.834 -3.909 1.00 0.00 C ATOM 364 C TYR A 27 8.639 -2.194 -3.943 1.00 0.00 C ATOM 365 O TYR A 27 7.849 -2.344 -3.010 1.00 0.00 O ATOM 366 CB TYR A 27 10.993 -1.939 -3.135 1.00 0.00 C ATOM 367 CG TYR A 27 12.364 -2.549 -2.949 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.508 -3.872 -2.551 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.514 -1.802 -3.170 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.759 -4.434 -2.380 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.768 -2.355 -3.002 1.00 0.00 C ATOM 372 CZ TYR A 27 14.886 -3.671 -2.606 1.00 0.00 C ATOM 373 OH TYR A 27 16.133 -4.226 -2.437 1.00 0.00 O ATOM 0 H TYR A 27 11.336 -2.512 -5.512 1.00 0.00 H new ATOM 0 HA TYR A 27 9.947 -3.797 -3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.095 -0.989 -3.660 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.567 -1.718 -2.156 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.628 -4.472 -2.372 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.426 -0.771 -3.479 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.854 -5.465 -2.071 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.652 -1.760 -3.180 1.00 0.00 H new ATOM 0 HH TYR A 27 16.819 -3.556 -2.637 1.00 0.00 H new ATOM 383 N LEU A 28 8.351 -1.480 -5.026 1.00 0.00 N ATOM 384 CA LEU A 28 7.062 -0.817 -5.185 1.00 0.00 C ATOM 385 C LEU A 28 5.979 -1.817 -5.577 1.00 0.00 C ATOM 386 O LEU A 28 4.850 -1.749 -5.091 1.00 0.00 O ATOM 387 CB LEU A 28 7.160 0.286 -6.240 1.00 0.00 C ATOM 388 CG LEU A 28 5.834 0.881 -6.714 1.00 0.00 C ATOM 389 CD1 LEU A 28 4.997 1.333 -5.528 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.080 2.041 -7.668 1.00 0.00 C ATOM 0 H LEU A 28 8.993 -1.346 -5.807 1.00 0.00 H new ATOM 0 HA LEU A 28 6.790 -0.372 -4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.774 1.092 -5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.686 -0.114 -7.107 1.00 0.00 H new ATOM 0 HG LEU A 28 5.282 0.108 -7.248 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.057 1.754 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.790 0.480 -4.882 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.543 2.090 -4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.125 2.452 -7.995 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.653 2.816 -7.159 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.639 1.687 -8.535 1.00 0.00 H new ATOM 402 N VAL A 29 6.332 -2.748 -6.459 1.00 0.00 N ATOM 403 CA VAL A 29 5.392 -3.765 -6.914 1.00 0.00 C ATOM 404 C VAL A 29 4.910 -4.627 -5.753 1.00 0.00 C ATOM 405 O VAL A 29 3.708 -4.792 -5.548 1.00 0.00 O ATOM 406 CB VAL A 29 6.023 -4.673 -7.986 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.041 -5.751 -8.418 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.482 -3.849 -9.179 1.00 0.00 C ATOM 0 H VAL A 29 7.262 -2.818 -6.872 1.00 0.00 H new ATOM 0 HA VAL A 29 4.542 -3.239 -7.349 1.00 0.00 H new ATOM 0 HB VAL A 29 6.896 -5.163 -7.555 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.504 -6.383 -9.176 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.767 -6.360 -7.556 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.147 -5.284 -8.832 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.925 -4.507 -9.927 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.627 -3.330 -9.613 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.223 -3.119 -8.853 1.00 0.00 H new ATOM 418 N GLN A 30 5.856 -5.174 -4.997 1.00 0.00 N ATOM 419 CA GLN A 30 5.527 -6.020 -3.855 1.00 0.00 C ATOM 420 C GLN A 30 4.547 -5.317 -2.922 1.00 0.00 C ATOM 421 O GLN A 30 3.735 -5.963 -2.258 1.00 0.00 O ATOM 422 CB GLN A 30 6.797 -6.397 -3.091 1.00 0.00 C ATOM 423 CG GLN A 30 7.729 -7.310 -3.871 1.00 0.00 C ATOM 424 CD GLN A 30 7.660 -8.751 -3.406 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.993 -9.583 -4.022 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.350 -9.054 -2.313 1.00 0.00 N ATOM 0 H GLN A 30 6.856 -5.047 -5.154 1.00 0.00 H new ATOM 0 HA GLN A 30 5.055 -6.928 -4.231 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.334 -5.487 -2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.518 -6.888 -2.159 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.476 -7.262 -4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.753 -6.949 -3.771 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.889 -8.333 -1.834 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.341 -10.008 -1.952 1.00 0.00 H new ATOM 435 N HIS A 31 4.628 -3.991 -2.875 1.00 0.00 N ATOM 436 CA HIS A 31 3.747 -3.201 -2.023 1.00 0.00 C ATOM 437 C HIS A 31 2.425 -2.912 -2.727 1.00 0.00 C ATOM 438 O HIS A 31 1.390 -2.754 -2.081 1.00 0.00 O ATOM 439 CB HIS A 31 4.426 -1.889 -1.630 1.00 0.00 C ATOM 440 CG HIS A 31 3.510 -0.922 -0.944 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.406 -0.827 0.428 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.655 -0.003 -1.449 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.525 0.107 0.736 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.054 0.623 -0.385 1.00 0.00 N ATOM 0 H HIS A 31 5.295 -3.441 -3.417 1.00 0.00 H new ATOM 0 HA HIS A 31 3.539 -3.779 -1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.268 -2.108 -0.973 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.834 -1.418 -2.525 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.478 0.200 -2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.238 0.400 1.735 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.357 1.365 -0.450 1.00 0.00 H new ATOM 452 N GLU A 32 2.469 -2.844 -4.054 1.00 0.00 N ATOM 453 CA GLU A 32 1.274 -2.572 -4.844 1.00 0.00 C ATOM 454 C GLU A 32 0.371 -3.801 -4.905 1.00 0.00 C ATOM 455 O GLU A 32 -0.841 -3.686 -5.082 1.00 0.00 O ATOM 456 CB GLU A 32 1.660 -2.138 -6.260 1.00 0.00 C ATOM 457 CG GLU A 32 2.137 -0.698 -6.346 1.00 0.00 C ATOM 458 CD GLU A 32 1.683 -0.008 -7.617 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.894 -0.576 -8.709 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.117 1.101 -7.521 1.00 0.00 O ATOM 0 H GLU A 32 3.318 -2.973 -4.604 1.00 0.00 H new ATOM 0 HA GLU A 32 0.726 -1.763 -4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.447 -2.795 -6.631 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.800 -2.267 -6.918 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.766 -0.144 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.226 -0.676 -6.294 1.00 0.00 H new ATOM 467 N ARG A 33 0.973 -4.977 -4.759 1.00 0.00 N ATOM 468 CA ARG A 33 0.224 -6.228 -4.799 1.00 0.00 C ATOM 469 C ARG A 33 -0.450 -6.502 -3.458 1.00 0.00 C ATOM 470 O ARG A 33 -1.503 -7.139 -3.398 1.00 0.00 O ATOM 471 CB ARG A 33 1.151 -7.390 -5.163 1.00 0.00 C ATOM 472 CG ARG A 33 2.296 -7.585 -4.183 1.00 0.00 C ATOM 473 CD ARG A 33 2.987 -8.924 -4.392 1.00 0.00 C ATOM 474 NE ARG A 33 2.114 -10.047 -4.063 1.00 0.00 N ATOM 475 CZ ARG A 33 2.548 -11.292 -3.900 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.838 -11.571 -4.034 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.692 -12.261 -3.601 1.00 0.00 N ATOM 0 H ARG A 33 1.976 -5.090 -4.612 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.549 -6.135 -5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.566 -8.308 -5.213 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.561 -7.219 -6.158 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.020 -6.779 -4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.917 -7.525 -3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.310 -9.007 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.884 -8.969 -3.775 1.00 0.00 H new ATOM 0 HE ARG A 33 1.116 -9.866 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.499 -10.829 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.169 -12.528 -3.908 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.700 -12.050 -3.496 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.027 -13.216 -3.476 1.00 0.00 H new ATOM 491 N THR A 34 0.163 -6.017 -2.383 1.00 0.00 N ATOM 492 CA THR A 34 -0.376 -6.210 -1.043 1.00 0.00 C ATOM 493 C THR A 34 -1.679 -5.441 -0.858 1.00 0.00 C ATOM 494 O THR A 34 -2.513 -5.803 -0.028 1.00 0.00 O ATOM 495 CB THR A 34 0.628 -5.764 0.037 1.00 0.00 C ATOM 496 OG1 THR A 34 0.903 -4.365 -0.099 1.00 0.00 O ATOM 497 CG2 THR A 34 1.924 -6.554 -0.070 1.00 0.00 C ATOM 0 H THR A 34 1.034 -5.487 -2.415 1.00 0.00 H new ATOM 0 HA THR A 34 -0.568 -7.277 -0.931 1.00 0.00 H new ATOM 0 HB THR A 34 0.185 -5.954 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.033 -4.148 -1.046 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.617 -6.222 0.703 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.715 -7.616 0.062 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.369 -6.391 -1.052 1.00 0.00 H new ATOM 505 N HIS A 35 -1.849 -4.378 -1.638 1.00 0.00 N ATOM 506 CA HIS A 35 -3.052 -3.558 -1.561 1.00 0.00 C ATOM 507 C HIS A 35 -4.282 -4.356 -1.985 1.00 0.00 C ATOM 508 O HIS A 35 -4.586 -4.461 -3.173 1.00 0.00 O ATOM 509 CB HIS A 35 -2.907 -2.317 -2.443 1.00 0.00 C ATOM 510 CG HIS A 35 -2.235 -1.169 -1.754 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.864 -0.385 -0.811 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.981 -0.675 -1.876 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.027 0.543 -0.383 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.876 0.389 -1.013 1.00 0.00 N ATOM 0 H HIS A 35 -1.169 -4.065 -2.330 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.182 -3.245 -0.525 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 -2.579 -3.334 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.895 -2.001 -2.778 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.826 -0.503 -0.493 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.207 -1.048 -2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.246 1.299 0.356 1.00 0.00 H new