USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 349 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 48 MET CE :methyl 173:sc= -0.136 (180deg=-0.217) USER MOD Set 1.2: A 55 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.598) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0.318 USER MOD Single : A 66 MET CE :methyl -171:sc= 0 (180deg=-0.129) USER MOD Single : A 72 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 1.330 7.406 10.642 1.00 0.00 N ATOM 99 CA VAL A 26 2.366 8.022 9.783 1.00 0.00 C ATOM 100 C VAL A 26 2.133 9.534 9.605 1.00 0.00 C ATOM 101 O VAL A 26 0.994 9.990 9.759 1.00 0.00 O ATOM 102 CB VAL A 26 2.424 7.335 8.398 1.00 0.00 C ATOM 103 CG1 VAL A 26 3.014 5.928 8.510 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.066 7.248 7.687 1.00 0.00 C ATOM 0 HA VAL A 26 3.321 7.879 10.288 1.00 0.00 H new ATOM 0 HB VAL A 26 3.067 7.973 7.792 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.044 5.466 7.523 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.025 5.988 8.913 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.394 5.325 9.174 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.191 6.754 6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.370 6.676 8.301 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.672 8.252 7.531 1.00 0.00 H new ATOM 114 N PRO A 27 3.169 10.335 9.272 1.00 0.00 N ATOM 115 CA PRO A 27 3.013 11.772 9.039 1.00 0.00 C ATOM 116 C PRO A 27 2.285 12.078 7.719 1.00 0.00 C ATOM 117 O PRO A 27 2.345 11.308 6.756 1.00 0.00 O ATOM 118 CB PRO A 27 4.441 12.335 9.039 1.00 0.00 C ATOM 119 CG PRO A 27 5.285 11.161 8.546 1.00 0.00 C ATOM 120 CD PRO A 27 4.575 9.956 9.159 1.00 0.00 C ATOM 0 HA PRO A 27 2.392 12.230 9.809 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.532 13.199 8.381 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.745 12.658 10.034 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.307 11.107 7.458 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.319 11.236 8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.692 9.073 8.531 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.993 9.711 10.135 1.00 0.00 H new ATOM 128 N ILE A 28 1.650 13.253 7.646 1.00 0.00 N ATOM 129 CA ILE A 28 0.943 13.760 6.452 1.00 0.00 C ATOM 130 C ILE A 28 1.855 13.915 5.217 1.00 0.00 C ATOM 131 O ILE A 28 1.399 13.785 4.081 1.00 0.00 O ATOM 132 CB ILE A 28 0.202 15.075 6.800 1.00 0.00 C ATOM 133 CG1 ILE A 28 -0.728 15.509 5.645 1.00 0.00 C ATOM 134 CG2 ILE A 28 1.173 16.208 7.184 1.00 0.00 C ATOM 135 CD1 ILE A 28 -1.758 16.573 6.048 1.00 0.00 C ATOM 0 H ILE A 28 1.609 13.899 8.434 1.00 0.00 H new ATOM 0 HA ILE A 28 0.209 13.008 6.163 1.00 0.00 H new ATOM 0 HB ILE A 28 -0.413 14.872 7.677 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.120 15.896 4.827 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.254 14.633 5.265 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.606 17.109 7.419 1.00 0.00 H new ATOM 0 HG22 ILE A 28 1.756 15.908 8.055 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.845 16.410 6.350 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.375 16.827 5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.391 16.183 6.845 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.241 17.465 6.400 1.00 0.00 H new ATOM 147 N GLY A 29 3.155 14.140 5.435 1.00 0.00 N ATOM 148 CA GLY A 29 4.166 14.331 4.392 1.00 0.00 C ATOM 149 C GLY A 29 4.802 13.044 3.843 1.00 0.00 C ATOM 150 O GLY A 29 5.758 13.135 3.069 1.00 0.00 O ATOM 0 H GLY A 29 3.545 14.196 6.376 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.710 14.872 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.958 14.966 4.790 1.00 0.00 H new ATOM 154 N TRP A 30 4.329 11.852 4.238 1.00 0.00 N ATOM 155 CA TRP A 30 4.850 10.573 3.745 1.00 0.00 C ATOM 156 C TRP A 30 4.623 10.390 2.229 1.00 0.00 C ATOM 157 O TRP A 30 3.679 10.937 1.651 1.00 0.00 O ATOM 158 CB TRP A 30 4.219 9.425 4.549 1.00 0.00 C ATOM 159 CG TRP A 30 4.819 8.089 4.243 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.328 7.198 3.355 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.083 7.536 4.715 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.222 6.154 3.204 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.332 6.322 4.007 1.00 0.00 C ATOM 164 CE3 TRP A 30 7.063 7.962 5.635 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.513 5.586 4.180 1.00 0.00 C ATOM 166 CZ3 TRP A 30 8.243 7.218 5.834 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.473 6.038 5.102 1.00 0.00 C ATOM 0 H TRP A 30 3.570 11.751 4.912 1.00 0.00 H new ATOM 0 HA TRP A 30 5.930 10.565 3.890 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.332 9.631 5.613 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.149 9.391 4.343 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.382 7.287 2.841 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.079 5.361 2.579 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.907 8.872 6.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.683 4.683 3.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.975 7.555 6.553 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.386 5.480 5.249 1.00 0.00 H new ATOM 178 N SER A 31 5.474 9.588 1.578 1.00 0.00 N ATOM 179 CA SER A 31 5.363 9.222 0.157 1.00 0.00 C ATOM 180 C SER A 31 4.295 8.137 -0.064 1.00 0.00 C ATOM 181 O SER A 31 4.585 6.953 -0.259 1.00 0.00 O ATOM 182 CB SER A 31 6.738 8.818 -0.384 1.00 0.00 C ATOM 183 OG SER A 31 6.727 8.776 -1.803 1.00 0.00 O ATOM 0 H SER A 31 6.281 9.163 2.035 1.00 0.00 H new ATOM 0 HA SER A 31 5.027 10.091 -0.409 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.491 9.528 -0.042 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.017 7.841 0.011 1.00 0.00 H new ATOM 0 HG SER A 31 7.614 8.518 -2.130 1.00 0.00 H new ATOM 189 N GLU A 32 3.025 8.539 0.010 1.00 0.00 N ATOM 190 CA GLU A 32 1.864 7.704 -0.340 1.00 0.00 C ATOM 191 C GLU A 32 1.808 7.414 -1.863 1.00 0.00 C ATOM 192 O GLU A 32 2.304 8.225 -2.659 1.00 0.00 O ATOM 193 CB GLU A 32 0.559 8.400 0.091 1.00 0.00 C ATOM 194 CG GLU A 32 0.488 8.757 1.579 1.00 0.00 C ATOM 195 CD GLU A 32 -0.920 9.271 1.940 1.00 0.00 C ATOM 196 OE1 GLU A 32 -1.827 8.441 2.195 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.134 10.509 1.962 1.00 0.00 O ATOM 0 H GLU A 32 2.764 9.475 0.321 1.00 0.00 H new ATOM 0 HA GLU A 32 1.972 6.757 0.188 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.439 9.312 -0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.282 7.751 -0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.728 7.881 2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.232 9.519 1.813 1.00 0.00 H new ATOM 204 N PRO A 33 1.184 6.304 -2.307 1.00 0.00 N ATOM 205 CA PRO A 33 1.045 5.987 -3.731 1.00 0.00 C ATOM 206 C PRO A 33 0.037 6.895 -4.459 1.00 0.00 C ATOM 207 O PRO A 33 -0.824 7.531 -3.841 1.00 0.00 O ATOM 208 CB PRO A 33 0.605 4.522 -3.766 1.00 0.00 C ATOM 209 CG PRO A 33 -0.170 4.351 -2.462 1.00 0.00 C ATOM 210 CD PRO A 33 0.610 5.238 -1.494 1.00 0.00 C ATOM 0 HA PRO A 33 1.984 6.155 -4.258 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.019 4.311 -4.634 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.460 3.847 -3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.207 4.673 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.189 3.312 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.044 5.644 -0.722 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.390 4.671 -0.986 1.00 0.00 H new ATOM 218 N VAL A 34 0.116 6.918 -5.793 1.00 0.00 N ATOM 219 CA VAL A 34 -0.800 7.661 -6.680 1.00 0.00 C ATOM 220 C VAL A 34 -1.933 6.766 -7.191 1.00 0.00 C ATOM 221 O VAL A 34 -1.704 5.640 -7.643 1.00 0.00 O ATOM 222 CB VAL A 34 -0.031 8.349 -7.822 1.00 0.00 C ATOM 223 CG1 VAL A 34 0.631 7.382 -8.808 1.00 0.00 C ATOM 224 CG2 VAL A 34 -0.919 9.323 -8.605 1.00 0.00 C ATOM 0 H VAL A 34 0.836 6.408 -6.305 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.270 8.452 -6.095 1.00 0.00 H new ATOM 0 HB VAL A 34 0.765 8.894 -7.314 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.151 7.949 -9.580 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.345 6.753 -8.277 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.131 6.755 -9.270 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.337 9.786 -9.401 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.760 8.781 -9.038 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.293 10.095 -7.933 1.00 0.00 H new ATOM 234 N LYS A 35 -3.170 7.263 -7.102 1.00 0.00 N ATOM 235 CA LYS A 35 -4.375 6.576 -7.594 1.00 0.00 C ATOM 236 C LYS A 35 -4.411 6.574 -9.129 1.00 0.00 C ATOM 237 O LYS A 35 -4.181 7.609 -9.757 1.00 0.00 O ATOM 238 CB LYS A 35 -5.621 7.264 -7.007 1.00 0.00 C ATOM 239 CG LYS A 35 -6.837 6.326 -7.050 1.00 0.00 C ATOM 240 CD LYS A 35 -8.177 7.039 -6.835 1.00 0.00 C ATOM 241 CE LYS A 35 -8.392 7.495 -5.383 1.00 0.00 C ATOM 242 NZ LYS A 35 -8.809 6.376 -4.495 1.00 0.00 N ATOM 0 H LYS A 35 -3.369 8.170 -6.679 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.359 5.535 -7.270 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.425 7.564 -5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.838 8.173 -7.568 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.858 5.817 -8.014 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.718 5.558 -6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.230 7.906 -7.493 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.988 6.370 -7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.470 7.934 -5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.151 8.277 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.942 6.732 -3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.703 5.973 -4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.074 5.640 -4.495 1.00 0.00 H new ATOM 256 N GLY A 36 -4.765 5.442 -9.737 1.00 0.00 N ATOM 257 CA GLY A 36 -4.933 5.298 -11.192 1.00 0.00 C ATOM 258 C GLY A 36 -6.249 5.856 -11.759 1.00 0.00 C ATOM 259 O GLY A 36 -6.432 5.847 -12.976 1.00 0.00 O ATOM 0 H GLY A 36 -4.948 4.579 -9.226 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.101 5.798 -11.689 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.866 4.240 -11.446 1.00 0.00 H new ATOM 263 N LEU A 37 -7.161 6.340 -10.899 1.00 0.00 N ATOM 264 CA LEU A 37 -8.448 6.996 -11.218 1.00 0.00 C ATOM 265 C LEU A 37 -9.450 6.146 -12.039 1.00 0.00 C ATOM 266 O LEU A 37 -10.473 6.667 -12.490 1.00 0.00 O ATOM 267 CB LEU A 37 -8.180 8.376 -11.873 1.00 0.00 C ATOM 268 CG LEU A 37 -7.422 9.391 -10.994 1.00 0.00 C ATOM 269 CD1 LEU A 37 -6.928 10.559 -11.849 1.00 0.00 C ATOM 270 CD2 LEU A 37 -8.318 9.970 -9.897 1.00 0.00 C ATOM 0 H LEU A 37 -7.011 6.281 -9.892 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.960 7.128 -10.265 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.611 8.219 -12.790 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.136 8.814 -12.161 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.589 8.856 -10.538 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.394 11.271 -11.219 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.258 10.185 -12.623 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -7.780 11.055 -12.315 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.748 10.681 -9.299 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.168 10.478 -10.352 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.677 9.164 -9.257 1.00 0.00 H new ATOM 282 N CYS A 38 -9.182 4.851 -12.242 1.00 0.00 N ATOM 283 CA CYS A 38 -9.960 3.996 -13.148 1.00 0.00 C ATOM 284 C CYS A 38 -11.157 3.288 -12.483 1.00 0.00 C ATOM 285 O CYS A 38 -11.347 3.327 -11.264 1.00 0.00 O ATOM 286 CB CYS A 38 -9.039 3.009 -13.887 1.00 0.00 C ATOM 287 SG CYS A 38 -8.489 1.514 -13.013 1.00 0.00 S ATOM 0 H CYS A 38 -8.415 4.363 -11.780 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.413 4.664 -13.880 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.553 2.692 -14.794 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.150 3.556 -14.199 1.00 0.00 H new ATOM 292 N LYS A 39 -11.964 2.617 -13.315 1.00 0.00 N ATOM 293 CA LYS A 39 -13.212 1.912 -12.959 1.00 0.00 C ATOM 294 C LYS A 39 -13.041 0.580 -12.200 1.00 0.00 C ATOM 295 O LYS A 39 -14.043 -0.055 -11.867 1.00 0.00 O ATOM 296 CB LYS A 39 -14.079 1.750 -14.228 1.00 0.00 C ATOM 297 CG LYS A 39 -13.466 0.832 -15.305 1.00 0.00 C ATOM 298 CD LYS A 39 -14.266 0.804 -16.622 1.00 0.00 C ATOM 299 CE LYS A 39 -15.416 -0.216 -16.672 1.00 0.00 C ATOM 300 NZ LYS A 39 -16.593 0.177 -15.851 1.00 0.00 N ATOM 0 H LYS A 39 -11.756 2.545 -14.311 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.718 2.542 -12.228 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.052 1.352 -13.940 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.253 2.734 -14.663 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -12.449 1.162 -15.515 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.397 -0.182 -14.910 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -14.676 1.798 -16.800 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -13.579 0.592 -17.441 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.732 -0.345 -17.707 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -15.049 -1.183 -16.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -17.433 -0.343 -16.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -16.411 -0.050 -14.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.759 1.199 -15.949 1.00 0.00 H new ATOM 314 N ALA A 40 -11.807 0.150 -11.922 1.00 0.00 N ATOM 315 CA ALA A 40 -11.481 -1.106 -11.235 1.00 0.00 C ATOM 316 C ALA A 40 -10.945 -0.885 -9.804 1.00 0.00 C ATOM 317 O ALA A 40 -10.316 0.133 -9.501 1.00 0.00 O ATOM 318 CB ALA A 40 -10.477 -1.878 -12.102 1.00 0.00 C ATOM 0 H ALA A 40 -10.977 0.685 -12.178 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.395 -1.687 -11.111 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.219 -2.817 -11.612 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.922 -2.087 -13.075 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.576 -1.279 -12.236 1.00 0.00 H new ATOM 324 N ARG A 41 -11.159 -1.872 -8.924 1.00 0.00 N ATOM 325 CA ARG A 41 -10.779 -1.868 -7.498 1.00 0.00 C ATOM 326 C ARG A 41 -9.846 -3.045 -7.184 1.00 0.00 C ATOM 327 O ARG A 41 -10.262 -4.080 -6.662 1.00 0.00 O ATOM 328 CB ARG A 41 -12.039 -1.870 -6.615 1.00 0.00 C ATOM 329 CG ARG A 41 -12.989 -0.677 -6.832 1.00 0.00 C ATOM 330 CD ARG A 41 -12.457 0.669 -6.311 1.00 0.00 C ATOM 331 NE ARG A 41 -12.353 0.715 -4.835 1.00 0.00 N ATOM 332 CZ ARG A 41 -13.332 0.897 -3.962 1.00 0.00 C ATOM 333 NH1 ARG A 41 -14.571 1.066 -4.329 1.00 0.00 N ATOM 334 NH2 ARG A 41 -13.078 0.916 -2.686 1.00 0.00 N ATOM 0 H ARG A 41 -11.624 -2.738 -9.196 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.225 -0.956 -7.276 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.591 -2.792 -6.798 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.731 -1.884 -5.569 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.195 -0.583 -7.898 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.938 -0.892 -6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.475 0.859 -6.745 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.115 1.469 -6.649 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.419 0.592 -4.445 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -14.815 1.061 -5.319 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -15.297 1.203 -3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.122 0.790 -2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.835 1.057 -2.017 1.00 0.00 H new ATOM 348 N PHE A 42 -8.577 -2.876 -7.542 1.00 0.00 N ATOM 349 CA PHE A 42 -7.483 -3.804 -7.213 1.00 0.00 C ATOM 350 C PHE A 42 -7.119 -3.728 -5.719 1.00 0.00 C ATOM 351 O PHE A 42 -7.570 -2.823 -5.016 1.00 0.00 O ATOM 352 CB PHE A 42 -6.257 -3.482 -8.090 1.00 0.00 C ATOM 353 CG PHE A 42 -6.523 -3.395 -9.586 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.273 -4.393 -10.242 1.00 0.00 C ATOM 355 CD2 PHE A 42 -6.010 -2.315 -10.330 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.529 -4.294 -11.621 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.270 -2.212 -11.708 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.032 -3.201 -12.353 1.00 0.00 C ATOM 0 H PHE A 42 -8.265 -2.070 -8.084 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.814 -4.822 -7.417 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.835 -2.533 -7.758 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.499 -4.246 -7.918 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.652 -5.236 -9.683 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.413 -1.561 -9.839 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.108 -5.058 -12.118 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.885 -1.374 -12.270 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.236 -3.122 -13.411 1.00 0.00 H new ATOM 368 N THR A 43 -6.256 -4.633 -5.248 1.00 0.00 N ATOM 369 CA THR A 43 -5.766 -4.688 -3.857 1.00 0.00 C ATOM 370 C THR A 43 -4.242 -4.743 -3.854 1.00 0.00 C ATOM 371 O THR A 43 -3.657 -5.697 -4.377 1.00 0.00 O ATOM 372 CB THR A 43 -6.334 -5.903 -3.098 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.736 -5.989 -3.264 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.069 -5.803 -1.596 1.00 0.00 C ATOM 0 H THR A 43 -5.865 -5.370 -5.835 1.00 0.00 H new ATOM 0 HA THR A 43 -6.107 -3.788 -3.345 1.00 0.00 H new ATOM 0 HB THR A 43 -5.837 -6.781 -3.511 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.076 -6.768 -2.776 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.484 -6.677 -1.094 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.995 -5.759 -1.418 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.539 -4.902 -1.203 1.00 0.00 H new ATOM 382 N ARG A 44 -3.585 -3.716 -3.305 1.00 0.00 N ATOM 383 CA ARG A 44 -2.120 -3.618 -3.133 1.00 0.00 C ATOM 384 C ARG A 44 -1.754 -3.462 -1.660 1.00 0.00 C ATOM 385 O ARG A 44 -2.570 -2.993 -0.867 1.00 0.00 O ATOM 386 CB ARG A 44 -1.581 -2.413 -3.922 1.00 0.00 C ATOM 387 CG ARG A 44 -1.719 -2.496 -5.449 1.00 0.00 C ATOM 388 CD ARG A 44 -0.873 -3.601 -6.095 1.00 0.00 C ATOM 389 NE ARG A 44 -1.508 -4.925 -6.031 1.00 0.00 N ATOM 390 CZ ARG A 44 -0.986 -6.070 -6.415 1.00 0.00 C ATOM 391 NH1 ARG A 44 0.166 -6.133 -7.016 1.00 0.00 N ATOM 392 NH2 ARG A 44 -1.621 -7.176 -6.166 1.00 0.00 N ATOM 0 H ARG A 44 -4.074 -2.893 -2.952 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.671 -4.537 -3.510 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.098 -1.517 -3.578 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.526 -2.286 -3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.767 -2.662 -5.700 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.436 -1.536 -5.881 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.686 -3.344 -7.138 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.096 -3.645 -5.599 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.453 -4.960 -5.649 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.692 -5.279 -7.202 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.544 -7.037 -7.301 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.516 -7.151 -5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.225 -8.069 -6.460 1.00 0.00 H new ATOM 406 N TYR A 45 -0.512 -3.785 -1.311 1.00 0.00 N ATOM 407 CA TYR A 45 0.020 -3.703 0.051 1.00 0.00 C ATOM 408 C TYR A 45 1.314 -2.879 0.059 1.00 0.00 C ATOM 409 O TYR A 45 2.283 -3.216 -0.623 1.00 0.00 O ATOM 410 CB TYR A 45 0.214 -5.121 0.607 1.00 0.00 C ATOM 411 CG TYR A 45 -1.071 -5.931 0.663 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.996 -5.712 1.702 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.363 -6.876 -0.343 1.00 0.00 C ATOM 414 CE1 TYR A 45 -3.201 -6.441 1.740 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.559 -7.618 -0.299 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.482 -7.403 0.748 1.00 0.00 C ATOM 417 OH TYR A 45 -4.642 -8.112 0.805 1.00 0.00 O ATOM 0 H TYR A 45 0.175 -4.121 -1.986 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.685 -3.189 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.940 -5.649 -0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.637 -5.055 1.610 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.781 -4.984 2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.665 -7.031 -1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.913 -6.262 2.532 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.770 -8.350 -1.064 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.684 -8.732 0.048 1.00 0.00 H new ATOM 427 N TYR A 46 1.329 -1.778 0.809 1.00 0.00 N ATOM 428 CA TYR A 46 2.454 -0.843 0.874 1.00 0.00 C ATOM 429 C TYR A 46 2.979 -0.734 2.310 1.00 0.00 C ATOM 430 O TYR A 46 2.225 -0.404 3.229 1.00 0.00 O ATOM 431 CB TYR A 46 2.015 0.540 0.366 1.00 0.00 C ATOM 432 CG TYR A 46 1.758 0.660 -1.127 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.494 0.336 -1.662 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.760 1.179 -1.970 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.218 0.569 -3.024 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.492 1.402 -3.335 1.00 0.00 C ATOM 437 CZ TYR A 46 1.215 1.113 -3.862 1.00 0.00 C ATOM 438 OH TYR A 46 0.940 1.396 -5.164 1.00 0.00 O ATOM 0 H TYR A 46 0.544 -1.505 1.401 1.00 0.00 H new ATOM 0 HA TYR A 46 3.257 -1.218 0.240 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.105 0.825 0.894 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.782 1.264 0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.266 -0.093 -1.025 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.737 1.407 -1.569 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.756 0.332 -3.426 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.265 1.795 -3.979 1.00 0.00 H new ATOM 0 HH TYR A 46 1.739 1.765 -5.594 1.00 0.00 H new ATOM 448 N CYS A 47 4.277 -0.982 2.513 1.00 0.00 N ATOM 449 CA CYS A 47 4.952 -0.604 3.754 1.00 0.00 C ATOM 450 C CYS A 47 5.173 0.919 3.805 1.00 0.00 C ATOM 451 O CYS A 47 5.918 1.482 2.999 1.00 0.00 O ATOM 452 CB CYS A 47 6.280 -1.343 3.913 1.00 0.00 C ATOM 453 SG CYS A 47 7.118 -0.863 5.446 1.00 0.00 S ATOM 0 H CYS A 47 4.880 -1.443 1.832 1.00 0.00 H new ATOM 0 HA CYS A 47 4.308 -0.893 4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.103 -2.418 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.924 -1.127 3.060 1.00 0.00 H new ATOM 458 N MET A 48 4.542 1.587 4.768 1.00 0.00 N ATOM 459 CA MET A 48 4.715 3.008 5.077 1.00 0.00 C ATOM 460 C MET A 48 5.777 3.167 6.186 1.00 0.00 C ATOM 461 O MET A 48 5.479 3.512 7.331 1.00 0.00 O ATOM 462 CB MET A 48 3.354 3.633 5.429 1.00 0.00 C ATOM 463 CG MET A 48 2.268 3.335 4.385 1.00 0.00 C ATOM 464 SD MET A 48 0.694 4.178 4.692 1.00 0.00 S ATOM 465 CE MET A 48 1.042 5.791 3.942 1.00 0.00 C ATOM 0 H MET A 48 3.866 1.134 5.383 1.00 0.00 H new ATOM 0 HA MET A 48 5.086 3.552 4.208 1.00 0.00 H new ATOM 0 HB2 MET A 48 3.029 3.259 6.400 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.470 4.712 5.526 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.637 3.624 3.401 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.092 2.260 4.356 1.00 0.00 H new ATOM 0 HE1 MET A 48 0.133 6.392 3.933 1.00 0.00 H new ATOM 0 HE2 MET A 48 1.810 6.303 4.521 1.00 0.00 H new ATOM 0 HE3 MET A 48 1.393 5.649 2.920 1.00 0.00 H new ATOM 475 N GLY A 49 7.031 2.840 5.857 1.00 0.00 N ATOM 476 CA GLY A 49 8.207 2.971 6.730 1.00 0.00 C ATOM 477 C GLY A 49 8.472 1.746 7.612 1.00 0.00 C ATOM 478 O GLY A 49 9.502 1.087 7.462 1.00 0.00 O ATOM 0 H GLY A 49 7.266 2.462 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.086 3.157 6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.076 3.844 7.369 1.00 0.00 H new ATOM 482 N ASN A 50 7.557 1.447 8.539 1.00 0.00 N ATOM 483 CA ASN A 50 7.677 0.349 9.516 1.00 0.00 C ATOM 484 C ASN A 50 6.363 -0.427 9.774 1.00 0.00 C ATOM 485 O ASN A 50 6.289 -1.217 10.717 1.00 0.00 O ATOM 486 CB ASN A 50 8.301 0.907 10.813 1.00 0.00 C ATOM 487 CG ASN A 50 7.387 1.862 11.568 1.00 0.00 C ATOM 488 OD1 ASN A 50 7.435 3.073 11.400 1.00 0.00 O ATOM 489 ND2 ASN A 50 6.529 1.356 12.426 1.00 0.00 N ATOM 0 H ASN A 50 6.688 1.973 8.637 1.00 0.00 H new ATOM 0 HA ASN A 50 8.334 -0.407 9.086 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.563 0.075 11.467 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.229 1.424 10.567 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.907 1.972 12.949 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.486 0.347 12.569 1.00 0.00 H new ATOM 496 N CYS A 51 5.320 -0.182 8.976 1.00 0.00 N ATOM 497 CA CYS A 51 3.993 -0.801 9.083 1.00 0.00 C ATOM 498 C CYS A 51 3.355 -0.921 7.689 1.00 0.00 C ATOM 499 O CYS A 51 3.592 -0.069 6.831 1.00 0.00 O ATOM 500 CB CYS A 51 3.158 0.086 10.015 1.00 0.00 C ATOM 501 SG CYS A 51 1.591 -0.574 10.643 1.00 0.00 S ATOM 0 H CYS A 51 5.378 0.482 8.204 1.00 0.00 H new ATOM 0 HA CYS A 51 4.054 -1.810 9.490 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.778 0.345 10.873 1.00 0.00 H new ATOM 0 HB3 CYS A 51 2.941 1.014 9.486 1.00 0.00 H new ATOM 0 HG CYS A 51 1.026 0.308 11.413 1.00 0.00 H new ATOM 506 N CYS A 52 2.540 -1.951 7.452 1.00 0.00 N ATOM 507 CA CYS A 52 1.907 -2.216 6.151 1.00 0.00 C ATOM 508 C CYS A 52 0.427 -1.802 6.119 1.00 0.00 C ATOM 509 O CYS A 52 -0.363 -2.229 6.966 1.00 0.00 O ATOM 510 CB CYS A 52 2.029 -3.698 5.778 1.00 0.00 C ATOM 511 SG CYS A 52 3.674 -4.279 5.283 1.00 0.00 S ATOM 0 H CYS A 52 2.295 -2.637 8.167 1.00 0.00 H new ATOM 0 HA CYS A 52 2.440 -1.607 5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.701 -4.292 6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.336 -3.902 4.962 1.00 0.00 H new ATOM 516 N LYS A 53 0.039 -1.034 5.093 1.00 0.00 N ATOM 517 CA LYS A 53 -1.340 -0.606 4.810 1.00 0.00 C ATOM 518 C LYS A 53 -1.802 -1.120 3.441 1.00 0.00 C ATOM 519 O LYS A 53 -1.051 -1.079 2.463 1.00 0.00 O ATOM 520 CB LYS A 53 -1.406 0.930 4.929 1.00 0.00 C ATOM 521 CG LYS A 53 -2.815 1.496 4.673 1.00 0.00 C ATOM 522 CD LYS A 53 -2.900 3.022 4.837 1.00 0.00 C ATOM 523 CE LYS A 53 -2.769 3.517 6.286 1.00 0.00 C ATOM 524 NZ LYS A 53 -3.985 3.225 7.093 1.00 0.00 N ATOM 0 H LYS A 53 0.705 -0.678 4.407 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.030 -1.037 5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.078 1.226 5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.708 1.374 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.128 1.229 3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.518 1.025 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.116 3.483 4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.853 3.365 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.904 3.045 6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.585 4.591 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.851 3.577 8.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.807 3.696 6.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.148 2.198 7.117 1.00 0.00 H new ATOM 538 N VAL A 54 -3.039 -1.615 3.379 1.00 0.00 N ATOM 539 CA VAL A 54 -3.714 -2.010 2.132 1.00 0.00 C ATOM 540 C VAL A 54 -4.264 -0.782 1.387 1.00 0.00 C ATOM 541 O VAL A 54 -4.787 0.148 2.003 1.00 0.00 O ATOM 542 CB VAL A 54 -4.807 -3.062 2.418 1.00 0.00 C ATOM 543 CG1 VAL A 54 -6.014 -2.528 3.199 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.314 -3.720 1.133 1.00 0.00 C ATOM 0 H VAL A 54 -3.615 -1.757 4.209 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.982 -2.475 1.471 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.305 -3.795 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.732 -3.333 3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.682 -2.145 4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.487 -1.725 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.082 -4.454 1.378 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.736 -2.959 0.477 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.486 -4.217 0.627 1.00 0.00 H new ATOM 554 N TYR A 55 -4.165 -0.786 0.058 1.00 0.00 N ATOM 555 CA TYR A 55 -4.659 0.260 -0.846 1.00 0.00 C ATOM 556 C TYR A 55 -5.592 -0.347 -1.907 1.00 0.00 C ATOM 557 O TYR A 55 -5.248 -1.337 -2.559 1.00 0.00 O ATOM 558 CB TYR A 55 -3.474 1.014 -1.470 1.00 0.00 C ATOM 559 CG TYR A 55 -2.910 2.120 -0.589 1.00 0.00 C ATOM 560 CD1 TYR A 55 -1.989 1.827 0.438 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.324 3.452 -0.794 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.473 2.863 1.242 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.820 4.489 0.014 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.889 4.196 1.036 1.00 0.00 C ATOM 565 OH TYR A 55 -1.394 5.190 1.820 1.00 0.00 O ATOM 0 H TYR A 55 -3.718 -1.553 -0.444 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.247 0.984 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.680 0.301 -1.693 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.791 1.446 -2.419 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.679 0.807 0.609 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.033 3.679 -1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.757 2.636 2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.144 5.507 -0.147 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.782 6.047 1.546 1.00 0.00 H new ATOM 575 N GLU A 56 -6.789 0.233 -2.053 1.00 0.00 N ATOM 576 CA GLU A 56 -7.908 -0.300 -2.847 1.00 0.00 C ATOM 577 C GLU A 56 -8.574 0.791 -3.705 1.00 0.00 C ATOM 578 O GLU A 56 -9.404 1.560 -3.213 1.00 0.00 O ATOM 579 CB GLU A 56 -8.953 -0.971 -1.934 1.00 0.00 C ATOM 580 CG GLU A 56 -8.430 -2.197 -1.175 1.00 0.00 C ATOM 581 CD GLU A 56 -9.558 -2.825 -0.334 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.353 -3.632 -0.874 1.00 0.00 O ATOM 583 OE2 GLU A 56 -9.670 -2.505 0.875 1.00 0.00 O ATOM 0 H GLU A 56 -7.016 1.121 -1.605 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.495 -1.048 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.313 -0.237 -1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.809 -1.270 -2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.041 -2.931 -1.880 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.602 -1.907 -0.528 1.00 0.00 H new ATOM 590 N GLY A 57 -8.216 0.887 -4.992 1.00 0.00 N ATOM 591 CA GLY A 57 -8.610 2.022 -5.842 1.00 0.00 C ATOM 592 C GLY A 57 -7.724 2.232 -7.069 1.00 0.00 C ATOM 593 O GLY A 57 -7.078 3.267 -7.194 1.00 0.00 O ATOM 0 H GLY A 57 -7.650 0.187 -5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.638 1.872 -6.173 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.598 2.931 -5.241 1.00 0.00 H new ATOM 597 N CYS A 58 -7.695 1.265 -7.987 1.00 0.00 N ATOM 598 CA CYS A 58 -6.881 1.296 -9.209 1.00 0.00 C ATOM 599 C CYS A 58 -5.382 1.577 -8.929 1.00 0.00 C ATOM 600 O CYS A 58 -4.781 2.493 -9.492 1.00 0.00 O ATOM 601 CB CYS A 58 -7.530 2.261 -10.218 1.00 0.00 C ATOM 602 SG CYS A 58 -6.888 2.099 -11.906 1.00 0.00 S ATOM 0 H CYS A 58 -8.251 0.414 -7.901 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.870 0.304 -9.660 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.606 2.088 -10.231 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -7.376 3.285 -9.878 1.00 0.00 H new ATOM 607 N TYR A 59 -4.775 0.779 -8.044 1.00 0.00 N ATOM 608 CA TYR A 59 -3.338 0.809 -7.732 1.00 0.00 C ATOM 609 C TYR A 59 -2.634 -0.433 -8.303 1.00 0.00 C ATOM 610 O TYR A 59 -3.170 -1.541 -8.230 1.00 0.00 O ATOM 611 CB TYR A 59 -3.135 0.886 -6.211 1.00 0.00 C ATOM 612 CG TYR A 59 -3.655 2.152 -5.553 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.855 3.310 -5.510 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.938 2.165 -4.970 1.00 0.00 C ATOM 615 CE1 TYR A 59 -3.331 4.476 -4.880 1.00 0.00 C ATOM 616 CE2 TYR A 59 -5.422 3.331 -4.345 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.614 4.489 -4.295 1.00 0.00 C ATOM 618 OH TYR A 59 -5.066 5.617 -3.682 1.00 0.00 O ATOM 0 H TYR A 59 -5.282 0.074 -7.509 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.898 1.693 -8.194 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.626 0.028 -5.751 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.070 0.796 -5.998 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.874 3.304 -5.961 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.553 1.278 -5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.713 5.361 -4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.408 3.340 -3.905 1.00 0.00 H new ATOM 0 HH TYR A 59 -5.968 5.460 -3.332 1.00 0.00 H new ATOM 628 N THR A 60 -1.420 -0.261 -8.834 1.00 0.00 N ATOM 629 CA THR A 60 -0.603 -1.336 -9.445 1.00 0.00 C ATOM 630 C THR A 60 0.845 -1.400 -8.933 1.00 0.00 C ATOM 631 O THR A 60 1.527 -2.402 -9.158 1.00 0.00 O ATOM 632 CB THR A 60 -0.606 -1.231 -10.982 1.00 0.00 C ATOM 633 OG1 THR A 60 -0.191 0.056 -11.404 1.00 0.00 O ATOM 634 CG2 THR A 60 -1.996 -1.477 -11.573 1.00 0.00 C ATOM 0 H THR A 60 -0.959 0.649 -8.856 1.00 0.00 H new ATOM 0 HA THR A 60 -1.083 -2.264 -9.134 1.00 0.00 H new ATOM 0 HB THR A 60 0.085 -1.997 -11.335 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.199 0.098 -12.383 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.950 -1.393 -12.659 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.336 -2.476 -11.301 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.694 -0.737 -11.181 1.00 0.00 H new ATOM 642 N GLY A 61 1.312 -0.375 -8.211 1.00 0.00 N ATOM 643 CA GLY A 61 2.605 -0.349 -7.513 1.00 0.00 C ATOM 644 C GLY A 61 2.574 -1.074 -6.160 1.00 0.00 C ATOM 645 O GLY A 61 1.573 -1.693 -5.792 1.00 0.00 O ATOM 0 H GLY A 61 0.783 0.489 -8.092 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.363 -0.809 -8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.906 0.687 -7.357 1.00 0.00 H new ATOM 649 N GLY A 62 3.674 -1.001 -5.405 1.00 0.00 N ATOM 650 CA GLY A 62 3.796 -1.664 -4.101 1.00 0.00 C ATOM 651 C GLY A 62 3.905 -3.191 -4.204 1.00 0.00 C ATOM 652 O GLY A 62 4.169 -3.749 -5.273 1.00 0.00 O ATOM 0 H GLY A 62 4.507 -0.480 -5.680 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.676 -1.278 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.931 -1.409 -3.489 1.00 0.00 H new ATOM 656 N TYR A 63 3.747 -3.873 -3.069 1.00 0.00 N ATOM 657 CA TYR A 63 3.829 -5.331 -2.965 1.00 0.00 C ATOM 658 C TYR A 63 2.475 -6.006 -3.250 1.00 0.00 C ATOM 659 O TYR A 63 1.406 -5.483 -2.916 1.00 0.00 O ATOM 660 CB TYR A 63 4.353 -5.694 -1.568 1.00 0.00 C ATOM 661 CG TYR A 63 5.767 -5.210 -1.288 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.870 -5.986 -1.693 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.979 -3.983 -0.627 1.00 0.00 C ATOM 664 CE1 TYR A 63 8.180 -5.552 -1.415 1.00 0.00 C ATOM 665 CE2 TYR A 63 7.290 -3.548 -0.342 1.00 0.00 C ATOM 666 CZ TYR A 63 8.395 -4.337 -0.730 1.00 0.00 C ATOM 667 OH TYR A 63 9.666 -3.931 -0.458 1.00 0.00 O ATOM 0 H TYR A 63 3.554 -3.418 -2.177 1.00 0.00 H new ATOM 0 HA TYR A 63 4.518 -5.703 -3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.682 -5.273 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.322 -6.777 -1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.711 -6.916 -2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.135 -3.374 -0.338 1.00 0.00 H new ATOM 0 HE1 TYR A 63 9.023 -6.151 -1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 63 7.449 -2.612 0.173 1.00 0.00 H new ATOM 0 HH TYR A 63 9.641 -3.074 0.017 1.00 0.00 H new ATOM 677 N SER A 64 2.519 -7.202 -3.846 1.00 0.00 N ATOM 678 CA SER A 64 1.330 -8.005 -4.192 1.00 0.00 C ATOM 679 C SER A 64 0.699 -8.755 -3.009 1.00 0.00 C ATOM 680 O SER A 64 -0.431 -9.234 -3.129 1.00 0.00 O ATOM 681 CB SER A 64 1.673 -9.016 -5.295 1.00 0.00 C ATOM 682 OG SER A 64 1.963 -8.339 -6.508 1.00 0.00 O ATOM 0 H SER A 64 3.396 -7.652 -4.108 1.00 0.00 H new ATOM 0 HA SER A 64 0.589 -7.283 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.530 -9.618 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 64 0.838 -9.701 -5.443 1.00 0.00 H new ATOM 0 HG SER A 64 2.182 -8.994 -7.204 1.00 0.00 H new ATOM 688 N ARG A 65 1.394 -8.850 -1.866 1.00 0.00 N ATOM 689 CA ARG A 65 0.964 -9.568 -0.658 1.00 0.00 C ATOM 690 C ARG A 65 1.265 -8.780 0.616 1.00 0.00 C ATOM 691 O ARG A 65 2.303 -8.124 0.712 1.00 0.00 O ATOM 692 CB ARG A 65 1.675 -10.938 -0.637 1.00 0.00 C ATOM 693 CG ARG A 65 0.692 -12.057 -0.295 1.00 0.00 C ATOM 694 CD ARG A 65 1.351 -13.445 -0.349 1.00 0.00 C ATOM 695 NE ARG A 65 2.341 -13.652 0.732 1.00 0.00 N ATOM 696 CZ ARG A 65 3.414 -14.429 0.704 1.00 0.00 C ATOM 697 NH1 ARG A 65 3.747 -15.119 -0.349 1.00 0.00 N ATOM 698 NH2 ARG A 65 4.179 -14.542 1.752 1.00 0.00 N ATOM 0 H ARG A 65 2.308 -8.411 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.117 -9.701 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.129 -11.132 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.483 -10.922 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.285 -11.889 0.702 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.146 -12.027 -0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.579 -14.212 -0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.842 -13.572 -1.314 1.00 0.00 H new ATOM 0 HE ARG A 65 2.179 -13.138 1.598 1.00 0.00 H new ATOM 0 HH11 ARG A 65 3.174 -15.072 -1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.581 -15.706 -0.331 1.00 0.00 H new ATOM 0 HH21 ARG A 65 3.954 -14.030 2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 65 5.003 -15.143 1.720 1.00 0.00 H new ATOM 712 N MET A 66 0.419 -8.942 1.634 1.00 0.00 N ATOM 713 CA MET A 66 0.623 -8.377 2.978 1.00 0.00 C ATOM 714 C MET A 66 1.896 -8.920 3.660 1.00 0.00 C ATOM 715 O MET A 66 2.521 -8.226 4.459 1.00 0.00 O ATOM 716 CB MET A 66 -0.631 -8.650 3.824 1.00 0.00 C ATOM 717 CG MET A 66 -0.651 -7.827 5.120 1.00 0.00 C ATOM 718 SD MET A 66 -2.101 -8.077 6.183 1.00 0.00 S ATOM 719 CE MET A 66 -3.380 -7.214 5.228 1.00 0.00 C ATOM 0 H MET A 66 -0.444 -9.479 1.551 1.00 0.00 H new ATOM 0 HA MET A 66 0.775 -7.302 2.884 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.520 -8.420 3.237 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.677 -9.711 4.069 1.00 0.00 H new ATOM 0 HG2 MET A 66 0.244 -8.065 5.695 1.00 0.00 H new ATOM 0 HG3 MET A 66 -0.591 -6.770 4.860 1.00 0.00 H new ATOM 0 HE1 MET A 66 -4.290 -7.140 5.823 1.00 0.00 H new ATOM 0 HE2 MET A 66 -3.031 -6.213 4.973 1.00 0.00 H new ATOM 0 HE3 MET A 66 -3.588 -7.770 4.314 1.00 0.00 H new ATOM 729 N GLY A 67 2.328 -10.136 3.305 1.00 0.00 N ATOM 730 CA GLY A 67 3.592 -10.716 3.780 1.00 0.00 C ATOM 731 C GLY A 67 4.832 -10.230 3.017 1.00 0.00 C ATOM 732 O GLY A 67 5.919 -10.162 3.588 1.00 0.00 O ATOM 0 H GLY A 67 1.809 -10.749 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.713 -10.479 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.533 -11.802 3.702 1.00 0.00 H new ATOM 736 N GLU A 68 4.689 -9.859 1.739 1.00 0.00 N ATOM 737 CA GLU A 68 5.800 -9.394 0.895 1.00 0.00 C ATOM 738 C GLU A 68 6.289 -7.989 1.284 1.00 0.00 C ATOM 739 O GLU A 68 7.493 -7.731 1.248 1.00 0.00 O ATOM 740 CB GLU A 68 5.404 -9.443 -0.590 1.00 0.00 C ATOM 741 CG GLU A 68 5.317 -10.864 -1.166 1.00 0.00 C ATOM 742 CD GLU A 68 6.694 -11.548 -1.256 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.505 -11.181 -2.139 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.978 -12.458 -0.442 1.00 0.00 O ATOM 0 H GLU A 68 3.791 -9.873 1.256 1.00 0.00 H new ATOM 0 HA GLU A 68 6.635 -10.074 1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.439 -8.952 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 68 6.130 -8.871 -1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.656 -11.466 -0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.869 -10.824 -2.159 1.00 0.00 H new ATOM 751 N CYS A 69 5.398 -7.096 1.735 1.00 0.00 N ATOM 752 CA CYS A 69 5.814 -5.837 2.363 1.00 0.00 C ATOM 753 C CYS A 69 6.479 -6.083 3.736 1.00 0.00 C ATOM 754 O CYS A 69 7.553 -5.545 4.018 1.00 0.00 O ATOM 755 CB CYS A 69 4.620 -4.866 2.427 1.00 0.00 C ATOM 756 SG CYS A 69 3.275 -5.302 3.560 1.00 0.00 S ATOM 0 H CYS A 69 4.388 -7.222 1.677 1.00 0.00 H new ATOM 0 HA CYS A 69 6.581 -5.364 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.996 -3.882 2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.203 -4.773 1.424 1.00 0.00 H new ATOM 761 N ALA A 70 5.879 -6.939 4.572 1.00 0.00 N ATOM 762 CA ALA A 70 6.304 -7.203 5.949 1.00 0.00 C ATOM 763 C ALA A 70 7.684 -7.884 6.064 1.00 0.00 C ATOM 764 O ALA A 70 8.459 -7.539 6.956 1.00 0.00 O ATOM 765 CB ALA A 70 5.215 -8.039 6.632 1.00 0.00 C ATOM 0 H ALA A 70 5.060 -7.482 4.299 1.00 0.00 H new ATOM 0 HA ALA A 70 6.430 -6.243 6.449 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.509 -8.249 7.660 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.276 -7.486 6.629 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.085 -8.977 6.093 1.00 0.00 H new ATOM 771 N ARG A 71 8.020 -8.827 5.166 1.00 0.00 N ATOM 772 CA ARG A 71 9.341 -9.497 5.133 1.00 0.00 C ATOM 773 C ARG A 71 10.501 -8.555 4.774 1.00 0.00 C ATOM 774 O ARG A 71 11.632 -8.786 5.202 1.00 0.00 O ATOM 775 CB ARG A 71 9.306 -10.722 4.196 1.00 0.00 C ATOM 776 CG ARG A 71 9.234 -10.343 2.707 1.00 0.00 C ATOM 777 CD ARG A 71 9.008 -11.534 1.774 1.00 0.00 C ATOM 778 NE ARG A 71 10.187 -12.413 1.673 1.00 0.00 N ATOM 779 CZ ARG A 71 10.386 -13.347 0.758 1.00 0.00 C ATOM 780 NH1 ARG A 71 9.499 -13.629 -0.154 1.00 0.00 N ATOM 781 NH2 ARG A 71 11.498 -14.025 0.742 1.00 0.00 N ATOM 0 H ARG A 71 7.383 -9.150 4.438 1.00 0.00 H new ATOM 0 HA ARG A 71 9.539 -9.834 6.150 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.195 -11.328 4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.445 -11.341 4.449 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.427 -9.624 2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 71 10.161 -9.843 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.158 -12.114 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.748 -11.167 0.781 1.00 0.00 H new ATOM 0 HE ARG A 71 10.917 -12.289 2.374 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.614 -13.122 -0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.690 -14.357 -0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.220 -13.837 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.647 -14.744 0.034 1.00 0.00 H new ATOM 795 N ASN A 72 10.229 -7.512 3.981 1.00 0.00 N ATOM 796 CA ASN A 72 11.214 -6.521 3.538 1.00 0.00 C ATOM 797 C ASN A 72 11.411 -5.397 4.572 1.00 0.00 C ATOM 798 O ASN A 72 12.548 -5.035 4.883 1.00 0.00 O ATOM 799 CB ASN A 72 10.787 -5.970 2.165 1.00 0.00 C ATOM 800 CG ASN A 72 11.159 -6.921 1.040 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.318 -7.050 0.665 1.00 0.00 O ATOM 802 ND2 ASN A 72 10.216 -7.635 0.470 1.00 0.00 N ATOM 0 H ASN A 72 9.292 -7.330 3.621 1.00 0.00 H new ATOM 0 HA ASN A 72 12.185 -7.007 3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.710 -5.802 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.262 -5.003 1.997 1.00 0.00 H new ATOM 0 HD21 ASN A 72 10.452 -8.289 -0.277 1.00 0.00 H new ATOM 0 HD22 ASN A 72 9.247 -7.536 0.774 1.00 0.00 H new ATOM 809 N CYS A 73 10.319 -4.845 5.107 1.00 0.00 N ATOM 810 CA CYS A 73 10.346 -3.819 6.155 1.00 0.00 C ATOM 811 C CYS A 73 10.770 -4.355 7.548 1.00 0.00 C ATOM 812 O CYS A 73 10.789 -5.570 7.771 1.00 0.00 O ATOM 813 CB CYS A 73 8.974 -3.133 6.179 1.00 0.00 C ATOM 814 SG CYS A 73 8.985 -1.605 5.212 1.00 0.00 S ATOM 0 H CYS A 73 9.375 -5.102 4.820 1.00 0.00 H new ATOM 0 HA CYS A 73 11.122 -3.093 5.913 1.00 0.00 H new ATOM 0 HB2 CYS A 73 8.219 -3.812 5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.694 -2.912 7.209 1.00 0.00 H new