USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 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 180:sc=-0.00618 (180deg=-0.00618) USER MOD Set 1.2: A 55 TYR OH : rot -12:sc= 0.0353 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0085 X(o=-0.0085,f=-0.0085) 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 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -8:sc= 0.101 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc=-0.00997 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 2.269 7.698 10.956 1.00 0.00 N ATOM 99 CA VAL A 26 1.890 7.960 9.552 1.00 0.00 C ATOM 100 C VAL A 26 1.169 9.319 9.444 1.00 0.00 C ATOM 101 O VAL A 26 -0.065 9.374 9.496 1.00 0.00 O ATOM 102 CB VAL A 26 1.053 6.805 8.958 1.00 0.00 C ATOM 103 CG1 VAL A 26 0.825 7.012 7.455 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.737 5.440 9.127 1.00 0.00 C ATOM 0 HA VAL A 26 2.799 8.013 8.953 1.00 0.00 H new ATOM 0 HB VAL A 26 0.110 6.812 9.504 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.233 6.186 7.060 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.293 7.949 7.293 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.786 7.048 6.943 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.109 4.662 8.693 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.702 5.451 8.620 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.886 5.237 10.187 1.00 0.00 H new ATOM 114 N PRO A 27 1.914 10.438 9.348 1.00 0.00 N ATOM 115 CA PRO A 27 1.344 11.779 9.197 1.00 0.00 C ATOM 116 C PRO A 27 0.829 12.036 7.768 1.00 0.00 C ATOM 117 O PRO A 27 1.178 11.326 6.822 1.00 0.00 O ATOM 118 CB PRO A 27 2.494 12.726 9.562 1.00 0.00 C ATOM 119 CG PRO A 27 3.735 11.960 9.105 1.00 0.00 C ATOM 120 CD PRO A 27 3.368 10.508 9.407 1.00 0.00 C ATOM 0 HA PRO A 27 0.471 11.921 9.834 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.403 13.685 9.053 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.520 12.934 10.632 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.937 12.114 8.045 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.626 12.273 9.649 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.820 9.833 8.681 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.733 10.210 10.390 1.00 0.00 H new ATOM 128 N ILE A 28 0.055 13.113 7.587 1.00 0.00 N ATOM 129 CA ILE A 28 -0.437 13.577 6.273 1.00 0.00 C ATOM 130 C ILE A 28 0.693 13.880 5.268 1.00 0.00 C ATOM 131 O ILE A 28 0.516 13.720 4.059 1.00 0.00 O ATOM 132 CB ILE A 28 -1.394 14.781 6.455 1.00 0.00 C ATOM 133 CG1 ILE A 28 -2.085 15.141 5.121 1.00 0.00 C ATOM 134 CG2 ILE A 28 -0.681 16.007 7.058 1.00 0.00 C ATOM 135 CD1 ILE A 28 -3.296 16.069 5.279 1.00 0.00 C ATOM 0 H ILE A 28 -0.256 13.701 8.360 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.996 12.753 5.830 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.160 14.477 7.168 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.358 15.617 4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.405 14.222 4.630 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.393 16.825 7.166 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.275 15.747 8.036 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.130 16.317 6.399 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.726 16.276 4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.044 15.588 5.910 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.980 17.004 5.741 1.00 0.00 H new ATOM 147 N GLY A 29 1.875 14.262 5.764 1.00 0.00 N ATOM 148 CA GLY A 29 3.066 14.569 4.966 1.00 0.00 C ATOM 149 C GLY A 29 3.901 13.352 4.532 1.00 0.00 C ATOM 150 O GLY A 29 4.949 13.538 3.908 1.00 0.00 O ATOM 0 H GLY A 29 2.034 14.369 6.766 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.755 15.112 4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.704 15.240 5.540 1.00 0.00 H new ATOM 154 N TRP A 30 3.487 12.119 4.859 1.00 0.00 N ATOM 155 CA TRP A 30 4.164 10.891 4.425 1.00 0.00 C ATOM 156 C TRP A 30 4.099 10.698 2.892 1.00 0.00 C ATOM 157 O TRP A 30 3.202 11.218 2.223 1.00 0.00 O ATOM 158 CB TRP A 30 3.550 9.698 5.175 1.00 0.00 C ATOM 159 CG TRP A 30 4.300 8.419 4.983 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.027 7.493 4.039 1.00 0.00 C ATOM 161 CD2 TRP A 30 5.513 7.966 5.654 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.018 6.528 4.038 1.00 0.00 N ATOM 163 CE2 TRP A 30 5.979 6.791 4.993 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.294 8.462 6.720 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.188 6.169 5.336 1.00 0.00 C ATOM 166 CZ3 TRP A 30 7.494 7.827 7.095 1.00 0.00 C ATOM 167 CH2 TRP A 30 7.949 6.693 6.397 1.00 0.00 C ATOM 0 H TRP A 30 2.665 11.946 5.438 1.00 0.00 H new ATOM 0 HA TRP A 30 5.224 10.967 4.669 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.511 9.930 6.239 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.522 9.560 4.841 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.167 7.504 3.385 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.036 5.724 3.411 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.967 9.341 7.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.530 5.300 4.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.069 8.213 7.924 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.882 6.225 6.676 1.00 0.00 H new ATOM 178 N SER A 31 5.040 9.934 2.325 1.00 0.00 N ATOM 179 CA SER A 31 5.086 9.571 0.899 1.00 0.00 C ATOM 180 C SER A 31 4.073 8.461 0.567 1.00 0.00 C ATOM 181 O SER A 31 4.307 7.281 0.840 1.00 0.00 O ATOM 182 CB SER A 31 6.512 9.148 0.519 1.00 0.00 C ATOM 183 OG SER A 31 6.647 9.008 -0.888 1.00 0.00 O ATOM 0 H SER A 31 5.814 9.539 2.859 1.00 0.00 H new ATOM 0 HA SER A 31 4.807 10.445 0.310 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.224 9.889 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.757 8.204 1.006 1.00 0.00 H new ATOM 0 HG SER A 31 7.565 8.740 -1.103 1.00 0.00 H new ATOM 189 N GLU A 32 2.918 8.832 0.009 1.00 0.00 N ATOM 190 CA GLU A 32 1.818 7.923 -0.363 1.00 0.00 C ATOM 191 C GLU A 32 1.749 7.636 -1.885 1.00 0.00 C ATOM 192 O GLU A 32 2.223 8.446 -2.692 1.00 0.00 O ATOM 193 CB GLU A 32 0.468 8.448 0.179 1.00 0.00 C ATOM 194 CG GLU A 32 0.269 9.972 0.280 1.00 0.00 C ATOM 195 CD GLU A 32 0.495 10.728 -1.044 1.00 0.00 C ATOM 196 OE1 GLU A 32 -0.446 10.806 -1.871 1.00 0.00 O ATOM 197 OE2 GLU A 32 1.598 11.297 -1.236 1.00 0.00 O ATOM 0 H GLU A 32 2.710 9.807 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 32 2.031 6.964 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.323 8.050 -0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.321 8.026 1.173 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.743 10.172 0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.952 10.367 1.032 1.00 0.00 H new ATOM 204 N PRO A 33 1.161 6.496 -2.309 1.00 0.00 N ATOM 205 CA PRO A 33 0.955 6.177 -3.724 1.00 0.00 C ATOM 206 C PRO A 33 -0.211 6.973 -4.344 1.00 0.00 C ATOM 207 O PRO A 33 -1.050 7.536 -3.636 1.00 0.00 O ATOM 208 CB PRO A 33 0.682 4.671 -3.742 1.00 0.00 C ATOM 209 CG PRO A 33 -0.031 4.427 -2.413 1.00 0.00 C ATOM 210 CD PRO A 33 0.677 5.401 -1.472 1.00 0.00 C ATOM 0 HA PRO A 33 1.821 6.450 -4.326 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.060 4.385 -4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.605 4.096 -3.815 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.099 4.634 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.073 3.394 -2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.006 5.769 -0.706 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.502 4.912 -0.955 1.00 0.00 H new ATOM 218 N VAL A 34 -0.293 6.983 -5.680 1.00 0.00 N ATOM 219 CA VAL A 34 -1.327 7.698 -6.456 1.00 0.00 C ATOM 220 C VAL A 34 -2.374 6.738 -7.033 1.00 0.00 C ATOM 221 O VAL A 34 -2.042 5.661 -7.538 1.00 0.00 O ATOM 222 CB VAL A 34 -0.678 8.590 -7.535 1.00 0.00 C ATOM 223 CG1 VAL A 34 -0.070 7.804 -8.703 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.660 9.624 -8.095 1.00 0.00 C ATOM 0 H VAL A 34 0.372 6.483 -6.271 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.868 8.356 -5.776 1.00 0.00 H new ATOM 0 HB VAL A 34 0.133 9.097 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.367 8.498 -9.421 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.704 7.135 -8.327 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.849 7.219 -9.192 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.159 10.229 -8.851 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.510 9.112 -8.545 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.010 10.268 -7.288 1.00 0.00 H new ATOM 234 N LYS A 35 -3.651 7.133 -6.965 1.00 0.00 N ATOM 235 CA LYS A 35 -4.779 6.408 -7.574 1.00 0.00 C ATOM 236 C LYS A 35 -4.704 6.481 -9.110 1.00 0.00 C ATOM 237 O LYS A 35 -4.305 7.506 -9.665 1.00 0.00 O ATOM 238 CB LYS A 35 -6.099 7.006 -7.043 1.00 0.00 C ATOM 239 CG LYS A 35 -7.286 6.048 -7.240 1.00 0.00 C ATOM 240 CD LYS A 35 -8.660 6.708 -7.093 1.00 0.00 C ATOM 241 CE LYS A 35 -8.971 7.050 -5.630 1.00 0.00 C ATOM 242 NZ LYS A 35 -10.319 7.662 -5.484 1.00 0.00 N ATOM 0 H LYS A 35 -3.937 7.981 -6.476 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.733 5.354 -7.301 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.992 7.237 -5.983 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.303 7.946 -7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.215 5.600 -8.231 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.207 5.236 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.694 7.617 -7.694 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.428 6.040 -7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.914 6.145 -5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.216 7.737 -5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.495 7.880 -4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.365 8.538 -6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.041 6.996 -5.825 1.00 0.00 H new ATOM 256 N GLY A 36 -5.139 5.428 -9.805 1.00 0.00 N ATOM 257 CA GLY A 36 -5.181 5.376 -11.277 1.00 0.00 C ATOM 258 C GLY A 36 -6.460 5.928 -11.935 1.00 0.00 C ATOM 259 O GLY A 36 -6.480 6.104 -13.153 1.00 0.00 O ATOM 0 H GLY A 36 -5.477 4.574 -9.361 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.327 5.932 -11.665 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.054 4.339 -11.588 1.00 0.00 H new ATOM 263 N LEU A 37 -7.521 6.201 -11.156 1.00 0.00 N ATOM 264 CA LEU A 37 -8.849 6.687 -11.594 1.00 0.00 C ATOM 265 C LEU A 37 -9.459 5.916 -12.793 1.00 0.00 C ATOM 266 O LEU A 37 -10.163 6.486 -13.631 1.00 0.00 O ATOM 267 CB LEU A 37 -8.830 8.221 -11.807 1.00 0.00 C ATOM 268 CG LEU A 37 -8.762 9.044 -10.507 1.00 0.00 C ATOM 269 CD1 LEU A 37 -7.330 9.394 -10.106 1.00 0.00 C ATOM 270 CD2 LEU A 37 -9.535 10.351 -10.670 1.00 0.00 C ATOM 0 H LEU A 37 -7.476 6.083 -10.144 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.535 6.468 -10.776 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.974 8.478 -12.430 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.724 8.510 -12.359 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.200 8.421 -9.728 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.342 9.974 -9.183 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.761 8.477 -9.951 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.864 9.981 -10.897 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.480 10.924 -9.745 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.100 10.932 -11.483 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.578 10.131 -10.899 1.00 0.00 H new ATOM 282 N CYS A 38 -9.203 4.607 -12.872 1.00 0.00 N ATOM 283 CA CYS A 38 -9.708 3.740 -13.945 1.00 0.00 C ATOM 284 C CYS A 38 -10.984 2.963 -13.563 1.00 0.00 C ATOM 285 O CYS A 38 -11.497 3.061 -12.445 1.00 0.00 O ATOM 286 CB CYS A 38 -8.588 2.832 -14.476 1.00 0.00 C ATOM 287 SG CYS A 38 -8.176 1.334 -13.545 1.00 0.00 S ATOM 0 H CYS A 38 -8.633 4.112 -12.186 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.024 4.391 -14.760 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.858 2.530 -15.488 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.682 3.434 -14.554 1.00 0.00 H new ATOM 292 N LYS A 39 -11.502 2.177 -14.518 1.00 0.00 N ATOM 293 CA LYS A 39 -12.740 1.377 -14.423 1.00 0.00 C ATOM 294 C LYS A 39 -12.607 0.088 -13.582 1.00 0.00 C ATOM 295 O LYS A 39 -13.579 -0.660 -13.457 1.00 0.00 O ATOM 296 CB LYS A 39 -13.270 1.077 -15.846 1.00 0.00 C ATOM 297 CG LYS A 39 -13.800 2.325 -16.586 1.00 0.00 C ATOM 298 CD LYS A 39 -12.772 3.111 -17.427 1.00 0.00 C ATOM 299 CE LYS A 39 -12.794 2.767 -18.926 1.00 0.00 C ATOM 300 NZ LYS A 39 -12.296 1.398 -19.223 1.00 0.00 N ATOM 0 H LYS A 39 -11.048 2.074 -15.426 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.464 1.982 -13.877 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -12.470 0.628 -16.435 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.069 0.339 -15.779 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -14.612 2.014 -17.243 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.229 3.003 -15.848 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -12.960 4.178 -17.307 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.774 2.917 -17.035 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.814 2.864 -19.299 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -12.186 3.492 -19.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.337 1.229 -20.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.313 1.308 -18.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.890 0.699 -18.733 1.00 0.00 H new ATOM 314 N ALA A 40 -11.435 -0.176 -12.996 1.00 0.00 N ATOM 315 CA ALA A 40 -11.112 -1.371 -12.207 1.00 0.00 C ATOM 316 C ALA A 40 -10.616 -1.032 -10.784 1.00 0.00 C ATOM 317 O ALA A 40 -10.112 0.066 -10.527 1.00 0.00 O ATOM 318 CB ALA A 40 -10.070 -2.175 -12.997 1.00 0.00 C ATOM 0 H ALA A 40 -10.647 0.468 -13.062 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.016 -1.962 -12.055 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.805 -3.073 -12.440 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.485 -2.457 -13.964 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.179 -1.566 -13.149 1.00 0.00 H new ATOM 324 N ARG A 41 -10.722 -2.001 -9.861 1.00 0.00 N ATOM 325 CA ARG A 41 -10.316 -1.897 -8.444 1.00 0.00 C ATOM 326 C ARG A 41 -9.528 -3.128 -7.970 1.00 0.00 C ATOM 327 O ARG A 41 -10.074 -4.064 -7.387 1.00 0.00 O ATOM 328 CB ARG A 41 -11.514 -1.545 -7.538 1.00 0.00 C ATOM 329 CG ARG A 41 -12.776 -2.401 -7.720 1.00 0.00 C ATOM 330 CD ARG A 41 -13.739 -2.144 -6.556 1.00 0.00 C ATOM 331 NE ARG A 41 -15.047 -2.767 -6.815 1.00 0.00 N ATOM 332 CZ ARG A 41 -15.875 -3.323 -5.946 1.00 0.00 C ATOM 333 NH1 ARG A 41 -15.598 -3.409 -4.675 1.00 0.00 N ATOM 334 NH2 ARG A 41 -17.017 -3.808 -6.343 1.00 0.00 N ATOM 0 H ARG A 41 -11.108 -2.917 -10.088 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.618 -1.063 -8.362 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.193 -1.624 -6.499 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.780 -0.502 -7.711 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.259 -2.159 -8.666 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.510 -3.457 -7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.317 -2.543 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.864 -1.071 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 41 -15.354 -2.770 -7.788 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -14.716 -3.040 -4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -16.263 -3.845 -4.036 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -17.277 -3.760 -7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -17.652 -4.236 -5.669 1.00 0.00 H new ATOM 348 N PHE A 42 -8.225 -3.115 -8.243 1.00 0.00 N ATOM 349 CA PHE A 42 -7.260 -4.120 -7.772 1.00 0.00 C ATOM 350 C PHE A 42 -6.966 -3.965 -6.267 1.00 0.00 C ATOM 351 O PHE A 42 -7.347 -2.964 -5.656 1.00 0.00 O ATOM 352 CB PHE A 42 -5.963 -4.001 -8.595 1.00 0.00 C ATOM 353 CG PHE A 42 -6.185 -3.865 -10.091 1.00 0.00 C ATOM 354 CD1 PHE A 42 -6.702 -4.941 -10.837 1.00 0.00 C ATOM 355 CD2 PHE A 42 -5.920 -2.639 -10.728 1.00 0.00 C ATOM 356 CE1 PHE A 42 -6.957 -4.788 -12.212 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.180 -2.482 -12.101 1.00 0.00 C ATOM 358 CZ PHE A 42 -6.699 -3.558 -12.842 1.00 0.00 C ATOM 0 H PHE A 42 -7.794 -2.387 -8.813 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.693 -5.110 -7.912 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.400 -3.137 -8.243 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.346 -4.880 -8.409 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.903 -5.885 -10.353 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.515 -1.815 -10.160 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -7.351 -5.615 -12.784 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.981 -1.537 -12.585 1.00 0.00 H new ATOM 0 HZ PHE A 42 -6.900 -3.440 -13.897 1.00 0.00 H new ATOM 368 N THR A 43 -6.236 -4.920 -5.684 1.00 0.00 N ATOM 369 CA THR A 43 -5.802 -4.922 -4.272 1.00 0.00 C ATOM 370 C THR A 43 -4.276 -5.002 -4.201 1.00 0.00 C ATOM 371 O THR A 43 -3.694 -6.015 -4.595 1.00 0.00 O ATOM 372 CB THR A 43 -6.429 -6.094 -3.493 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.835 -6.103 -3.641 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.153 -6.003 -1.991 1.00 0.00 C ATOM 0 H THR A 43 -5.917 -5.744 -6.194 1.00 0.00 H new ATOM 0 HA THR A 43 -6.141 -3.995 -3.811 1.00 0.00 H new ATOM 0 HB THR A 43 -5.978 -6.997 -3.905 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.212 -6.856 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.615 -6.850 -1.484 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.077 -6.018 -1.817 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.570 -5.075 -1.600 1.00 0.00 H new ATOM 382 N ARG A 44 -3.623 -3.933 -3.730 1.00 0.00 N ATOM 383 CA ARG A 44 -2.162 -3.830 -3.534 1.00 0.00 C ATOM 384 C ARG A 44 -1.828 -3.562 -2.069 1.00 0.00 C ATOM 385 O ARG A 44 -2.701 -3.184 -1.293 1.00 0.00 O ATOM 386 CB ARG A 44 -1.575 -2.705 -4.407 1.00 0.00 C ATOM 387 CG ARG A 44 -1.890 -2.793 -5.907 1.00 0.00 C ATOM 388 CD ARG A 44 -1.483 -4.116 -6.576 1.00 0.00 C ATOM 389 NE ARG A 44 -0.020 -4.296 -6.603 1.00 0.00 N ATOM 390 CZ ARG A 44 0.664 -5.248 -7.207 1.00 0.00 C ATOM 391 NH1 ARG A 44 0.076 -6.209 -7.864 1.00 0.00 N ATOM 392 NH2 ARG A 44 1.963 -5.266 -7.157 1.00 0.00 N ATOM 0 H ARG A 44 -4.113 -3.079 -3.463 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.720 -4.781 -3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.943 -1.750 -4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.492 -2.700 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.961 -2.645 -6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.385 -1.973 -6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.940 -4.948 -6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.870 -4.141 -7.595 1.00 0.00 H new ATOM 0 HE ARG A 44 0.528 -3.602 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.942 -6.239 -7.921 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.634 -6.931 -8.320 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.464 -4.539 -6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.481 -6.008 -7.628 1.00 0.00 H new ATOM 406 N TYR A 45 -0.560 -3.700 -1.698 1.00 0.00 N ATOM 407 CA TYR A 45 -0.070 -3.462 -0.339 1.00 0.00 C ATOM 408 C TYR A 45 1.201 -2.609 -0.376 1.00 0.00 C ATOM 409 O TYR A 45 2.065 -2.784 -1.233 1.00 0.00 O ATOM 410 CB TYR A 45 0.146 -4.805 0.379 1.00 0.00 C ATOM 411 CG TYR A 45 -1.113 -5.649 0.522 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.552 -6.439 -0.559 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.852 -5.640 1.722 1.00 0.00 C ATOM 414 CE1 TYR A 45 -2.720 -7.217 -0.448 1.00 0.00 C ATOM 415 CE2 TYR A 45 -3.013 -6.432 1.842 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.451 -7.222 0.757 1.00 0.00 C ATOM 417 OH TYR A 45 -4.569 -7.990 0.864 1.00 0.00 O ATOM 0 H TYR A 45 0.174 -3.987 -2.345 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.813 -2.902 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.894 -5.379 -0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.554 -4.612 1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.988 -6.448 -1.480 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.529 -5.026 2.550 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.056 -7.810 -1.286 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.569 -6.434 2.768 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.956 -7.882 1.758 1.00 0.00 H new ATOM 427 N TYR A 46 1.319 -1.675 0.561 1.00 0.00 N ATOM 428 CA TYR A 46 2.443 -0.746 0.690 1.00 0.00 C ATOM 429 C TYR A 46 2.904 -0.697 2.155 1.00 0.00 C ATOM 430 O TYR A 46 2.179 -1.146 3.043 1.00 0.00 O ATOM 431 CB TYR A 46 2.002 0.642 0.184 1.00 0.00 C ATOM 432 CG TYR A 46 1.710 0.748 -1.310 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.474 0.317 -1.840 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.664 1.331 -2.169 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.182 0.486 -3.209 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.375 1.510 -3.536 1.00 0.00 C ATOM 437 CZ TYR A 46 1.125 1.106 -4.055 1.00 0.00 C ATOM 438 OH TYR A 46 0.818 1.340 -5.361 1.00 0.00 O ATOM 0 H TYR A 46 0.609 -1.536 1.280 1.00 0.00 H new ATOM 0 HA TYR A 46 3.288 -1.080 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.107 0.938 0.731 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.781 1.362 0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.254 -0.146 -1.191 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.621 1.642 -1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.761 0.142 -3.608 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.111 1.957 -4.188 1.00 0.00 H new ATOM 0 HH TYR A 46 1.577 1.774 -5.803 1.00 0.00 H new ATOM 448 N CYS A 47 4.084 -0.136 2.433 1.00 0.00 N ATOM 449 CA CYS A 47 4.575 0.075 3.799 1.00 0.00 C ATOM 450 C CYS A 47 4.652 1.570 4.139 1.00 0.00 C ATOM 451 O CYS A 47 5.075 2.390 3.320 1.00 0.00 O ATOM 452 CB CYS A 47 5.923 -0.625 3.990 1.00 0.00 C ATOM 453 SG CYS A 47 6.499 -0.598 5.708 1.00 0.00 S ATOM 0 H CYS A 47 4.730 0.187 1.713 1.00 0.00 H new ATOM 0 HA CYS A 47 3.865 -0.369 4.496 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.839 -1.660 3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.668 -0.145 3.355 1.00 0.00 H new ATOM 458 N MET A 48 4.247 1.918 5.362 1.00 0.00 N ATOM 459 CA MET A 48 4.165 3.283 5.883 1.00 0.00 C ATOM 460 C MET A 48 4.962 3.374 7.192 1.00 0.00 C ATOM 461 O MET A 48 4.448 3.143 8.289 1.00 0.00 O ATOM 462 CB MET A 48 2.694 3.719 6.020 1.00 0.00 C ATOM 463 CG MET A 48 1.898 3.486 4.726 1.00 0.00 C ATOM 464 SD MET A 48 0.265 4.269 4.678 1.00 0.00 S ATOM 465 CE MET A 48 0.741 5.904 4.051 1.00 0.00 C ATOM 0 H MET A 48 3.954 1.223 6.048 1.00 0.00 H new ATOM 0 HA MET A 48 4.618 3.987 5.185 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.228 3.167 6.836 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.653 4.776 6.285 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.485 3.854 3.885 1.00 0.00 H new ATOM 0 HG3 MET A 48 1.774 2.413 4.582 1.00 0.00 H new ATOM 0 HE1 MET A 48 -0.146 6.530 3.956 1.00 0.00 H new ATOM 0 HE2 MET A 48 1.441 6.370 4.744 1.00 0.00 H new ATOM 0 HE3 MET A 48 1.215 5.796 3.075 1.00 0.00 H new ATOM 475 N GLY A 49 6.265 3.628 7.054 1.00 0.00 N ATOM 476 CA GLY A 49 7.250 3.692 8.137 1.00 0.00 C ATOM 477 C GLY A 49 7.599 2.313 8.699 1.00 0.00 C ATOM 478 O GLY A 49 8.656 1.761 8.388 1.00 0.00 O ATOM 0 H GLY A 49 6.683 3.803 6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.158 4.170 7.769 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.862 4.319 8.939 1.00 0.00 H new ATOM 482 N ASN A 50 6.709 1.759 9.527 1.00 0.00 N ATOM 483 CA ASN A 50 6.908 0.502 10.259 1.00 0.00 C ATOM 484 C ASN A 50 5.726 -0.488 10.148 1.00 0.00 C ATOM 485 O ASN A 50 5.846 -1.617 10.625 1.00 0.00 O ATOM 486 CB ASN A 50 7.244 0.838 11.727 1.00 0.00 C ATOM 487 CG ASN A 50 8.455 1.748 11.877 1.00 0.00 C ATOM 488 OD1 ASN A 50 8.348 2.920 12.213 1.00 0.00 O ATOM 489 ND2 ASN A 50 9.646 1.258 11.615 1.00 0.00 N ATOM 0 H ASN A 50 5.801 2.185 9.713 1.00 0.00 H new ATOM 0 HA ASN A 50 7.740 -0.027 9.794 1.00 0.00 H new ATOM 0 HB2 ASN A 50 6.380 1.316 12.189 1.00 0.00 H new ATOM 0 HB3 ASN A 50 7.425 -0.089 12.272 1.00 0.00 H new ATOM 0 HD21 ASN A 50 10.471 1.853 11.692 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.746 0.282 11.334 1.00 0.00 H new ATOM 496 N CYS A 51 4.618 -0.107 9.499 1.00 0.00 N ATOM 497 CA CYS A 51 3.424 -0.941 9.300 1.00 0.00 C ATOM 498 C CYS A 51 3.071 -1.075 7.809 1.00 0.00 C ATOM 499 O CYS A 51 3.111 -0.094 7.062 1.00 0.00 O ATOM 500 CB CYS A 51 2.230 -0.333 10.057 1.00 0.00 C ATOM 501 SG CYS A 51 2.162 -0.614 11.850 1.00 0.00 S ATOM 0 H CYS A 51 4.524 0.820 9.084 1.00 0.00 H new ATOM 0 HA CYS A 51 3.643 -1.935 9.689 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.230 0.743 9.882 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.314 -0.727 9.617 1.00 0.00 H new ATOM 0 HG CYS A 51 1.104 -0.039 12.339 1.00 0.00 H new ATOM 506 N CYS A 52 2.673 -2.275 7.381 1.00 0.00 N ATOM 507 CA CYS A 52 2.071 -2.517 6.066 1.00 0.00 C ATOM 508 C CYS A 52 0.578 -2.117 6.035 1.00 0.00 C ATOM 509 O CYS A 52 -0.127 -2.225 7.043 1.00 0.00 O ATOM 510 CB CYS A 52 2.280 -3.990 5.701 1.00 0.00 C ATOM 511 SG CYS A 52 4.014 -4.419 5.386 1.00 0.00 S ATOM 0 H CYS A 52 2.761 -3.120 7.946 1.00 0.00 H new ATOM 0 HA CYS A 52 2.560 -1.889 5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.901 -4.614 6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.690 -4.224 4.815 1.00 0.00 H new ATOM 516 N LYS A 53 0.096 -1.650 4.874 1.00 0.00 N ATOM 517 CA LYS A 53 -1.233 -1.046 4.653 1.00 0.00 C ATOM 518 C LYS A 53 -1.749 -1.376 3.240 1.00 0.00 C ATOM 519 O LYS A 53 -1.039 -1.166 2.254 1.00 0.00 O ATOM 520 CB LYS A 53 -1.100 0.478 4.894 1.00 0.00 C ATOM 521 CG LYS A 53 -2.378 1.197 5.362 1.00 0.00 C ATOM 522 CD LYS A 53 -3.469 1.303 4.290 1.00 0.00 C ATOM 523 CE LYS A 53 -4.536 2.360 4.608 1.00 0.00 C ATOM 524 NZ LYS A 53 -5.398 1.976 5.759 1.00 0.00 N ATOM 0 H LYS A 53 0.649 -1.684 4.017 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.969 -1.454 5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.320 0.642 5.638 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.761 0.945 3.969 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.783 0.669 6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.115 2.200 5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.005 1.542 3.333 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.952 0.332 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.047 3.310 4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.160 2.517 3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.100 2.723 5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.887 1.084 5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.809 1.852 6.607 1.00 0.00 H new ATOM 538 N VAL A 54 -2.963 -1.923 3.134 1.00 0.00 N ATOM 539 CA VAL A 54 -3.626 -2.247 1.850 1.00 0.00 C ATOM 540 C VAL A 54 -4.147 -0.990 1.125 1.00 0.00 C ATOM 541 O VAL A 54 -4.625 -0.048 1.757 1.00 0.00 O ATOM 542 CB VAL A 54 -4.747 -3.287 2.072 1.00 0.00 C ATOM 543 CG1 VAL A 54 -5.987 -2.735 2.780 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.204 -3.952 0.770 1.00 0.00 C ATOM 0 H VAL A 54 -3.530 -2.161 3.948 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.876 -2.687 1.192 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.277 -4.023 2.724 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.724 -3.530 2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.706 -2.355 3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.415 -1.927 2.187 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.992 -4.673 0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.585 -3.192 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.361 -4.465 0.308 1.00 0.00 H new ATOM 554 N TYR A 55 -4.097 -0.987 -0.207 1.00 0.00 N ATOM 555 CA TYR A 55 -4.617 0.059 -1.094 1.00 0.00 C ATOM 556 C TYR A 55 -5.463 -0.558 -2.220 1.00 0.00 C ATOM 557 O TYR A 55 -5.099 -1.580 -2.807 1.00 0.00 O ATOM 558 CB TYR A 55 -3.456 0.895 -1.658 1.00 0.00 C ATOM 559 CG TYR A 55 -2.986 2.016 -0.745 1.00 0.00 C ATOM 560 CD1 TYR A 55 -2.036 1.777 0.270 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.509 3.312 -0.918 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.598 2.835 1.092 1.00 0.00 C ATOM 563 CE2 TYR A 55 -3.080 4.371 -0.095 1.00 0.00 C ATOM 564 CZ TYR A 55 -2.118 4.135 0.911 1.00 0.00 C ATOM 565 OH TYR A 55 -1.698 5.156 1.707 1.00 0.00 O ATOM 0 H TYR A 55 -3.670 -1.754 -0.726 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.266 0.721 -0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.614 0.233 -1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.764 1.325 -2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.644 0.782 0.418 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.244 3.495 -1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.863 2.651 1.862 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.486 5.362 -0.233 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.189 4.794 2.462 1.00 0.00 H new ATOM 575 N GLU A 56 -6.607 0.064 -2.517 1.00 0.00 N ATOM 576 CA GLU A 56 -7.634 -0.438 -3.443 1.00 0.00 C ATOM 577 C GLU A 56 -8.181 0.705 -4.320 1.00 0.00 C ATOM 578 O GLU A 56 -8.738 1.671 -3.791 1.00 0.00 O ATOM 579 CB GLU A 56 -8.782 -1.107 -2.660 1.00 0.00 C ATOM 580 CG GLU A 56 -8.357 -2.304 -1.796 1.00 0.00 C ATOM 581 CD GLU A 56 -9.577 -2.922 -1.081 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.415 -3.581 -1.744 1.00 0.00 O ATOM 583 OE2 GLU A 56 -9.715 -2.744 0.154 1.00 0.00 O ATOM 0 H GLU A 56 -6.856 0.964 -2.106 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.174 -1.182 -4.094 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.249 -0.360 -2.018 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.542 -1.439 -3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.876 -3.057 -2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.621 -1.983 -1.059 1.00 0.00 H new ATOM 590 N GLY A 57 -7.999 0.630 -5.648 1.00 0.00 N ATOM 591 CA GLY A 57 -8.377 1.711 -6.581 1.00 0.00 C ATOM 592 C GLY A 57 -7.374 1.970 -7.713 1.00 0.00 C ATOM 593 O GLY A 57 -6.772 3.039 -7.789 1.00 0.00 O ATOM 0 H GLY A 57 -7.586 -0.181 -6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.344 1.469 -7.021 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.507 2.632 -6.013 1.00 0.00 H new ATOM 597 N CYS A 58 -7.197 1.006 -8.619 1.00 0.00 N ATOM 598 CA CYS A 58 -6.352 1.126 -9.820 1.00 0.00 C ATOM 599 C CYS A 58 -4.868 1.496 -9.542 1.00 0.00 C ATOM 600 O CYS A 58 -4.208 2.142 -10.356 1.00 0.00 O ATOM 601 CB CYS A 58 -7.060 2.054 -10.822 1.00 0.00 C ATOM 602 SG CYS A 58 -6.493 1.832 -12.527 1.00 0.00 S ATOM 0 H CYS A 58 -7.647 0.094 -8.540 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.249 0.137 -10.266 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.134 1.874 -10.777 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -6.898 3.090 -10.524 1.00 0.00 H new ATOM 607 N TYR A 59 -4.335 1.114 -8.374 1.00 0.00 N ATOM 608 CA TYR A 59 -2.982 1.486 -7.924 1.00 0.00 C ATOM 609 C TYR A 59 -1.858 0.758 -8.684 1.00 0.00 C ATOM 610 O TYR A 59 -0.884 1.396 -9.080 1.00 0.00 O ATOM 611 CB TYR A 59 -2.856 1.256 -6.408 1.00 0.00 C ATOM 612 CG TYR A 59 -3.544 2.336 -5.594 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.840 3.505 -5.253 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.898 2.206 -5.237 1.00 0.00 C ATOM 615 CE1 TYR A 59 -3.487 4.549 -4.565 1.00 0.00 C ATOM 616 CE2 TYR A 59 -5.561 3.259 -4.576 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.855 4.435 -4.238 1.00 0.00 C ATOM 618 OH TYR A 59 -5.483 5.457 -3.595 1.00 0.00 O ATOM 0 H TYR A 59 -4.836 0.530 -7.704 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.853 2.545 -8.150 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.285 0.287 -6.155 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.801 1.218 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.798 3.602 -5.520 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.431 1.296 -5.470 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.937 5.436 -4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.608 3.167 -4.328 1.00 0.00 H new ATOM 0 HH TYR A 59 -6.422 5.221 -3.444 1.00 0.00 H new ATOM 628 N THR A 60 -1.994 -0.567 -8.853 1.00 0.00 N ATOM 629 CA THR A 60 -1.104 -1.571 -9.503 1.00 0.00 C ATOM 630 C THR A 60 0.381 -1.612 -9.089 1.00 0.00 C ATOM 631 O THR A 60 1.073 -2.583 -9.404 1.00 0.00 O ATOM 632 CB THR A 60 -1.231 -1.581 -11.040 1.00 0.00 C ATOM 633 OG1 THR A 60 -0.777 -0.377 -11.619 1.00 0.00 O ATOM 634 CG2 THR A 60 -2.673 -1.812 -11.497 1.00 0.00 C ATOM 0 H THR A 60 -2.832 -1.027 -8.496 1.00 0.00 H new ATOM 0 HA THR A 60 -1.511 -2.491 -9.083 1.00 0.00 H new ATOM 0 HB THR A 60 -0.604 -2.407 -11.375 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.595 0.278 -10.913 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.714 -1.811 -12.586 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.024 -2.773 -11.121 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.309 -1.017 -11.109 1.00 0.00 H new ATOM 642 N GLY A 61 0.867 -0.630 -8.331 1.00 0.00 N ATOM 643 CA GLY A 61 2.211 -0.558 -7.746 1.00 0.00 C ATOM 644 C GLY A 61 2.316 -1.261 -6.387 1.00 0.00 C ATOM 645 O GLY A 61 1.398 -1.964 -5.959 1.00 0.00 O ATOM 0 H GLY A 61 0.303 0.186 -8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.925 -1.007 -8.436 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.494 0.488 -7.630 1.00 0.00 H new ATOM 649 N GLY A 62 3.451 -1.094 -5.703 1.00 0.00 N ATOM 650 CA GLY A 62 3.696 -1.708 -4.392 1.00 0.00 C ATOM 651 C GLY A 62 3.734 -3.242 -4.425 1.00 0.00 C ATOM 652 O GLY A 62 3.791 -3.870 -5.488 1.00 0.00 O ATOM 0 H GLY A 62 4.229 -0.528 -6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.643 -1.339 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.917 -1.388 -3.700 1.00 0.00 H new ATOM 656 N TYR A 63 3.720 -3.854 -3.245 1.00 0.00 N ATOM 657 CA TYR A 63 3.665 -5.302 -3.041 1.00 0.00 C ATOM 658 C TYR A 63 2.317 -5.897 -3.496 1.00 0.00 C ATOM 659 O TYR A 63 1.263 -5.264 -3.378 1.00 0.00 O ATOM 660 CB TYR A 63 3.916 -5.589 -1.552 1.00 0.00 C ATOM 661 CG TYR A 63 5.251 -5.082 -1.033 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.437 -5.771 -1.352 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.308 -3.925 -0.229 1.00 0.00 C ATOM 664 CE1 TYR A 63 7.674 -5.318 -0.853 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.543 -3.466 0.269 1.00 0.00 C ATOM 666 CZ TYR A 63 7.731 -4.167 -0.039 1.00 0.00 C ATOM 667 OH TYR A 63 8.932 -3.736 0.439 1.00 0.00 O ATOM 0 H TYR A 63 3.748 -3.335 -2.367 1.00 0.00 H new ATOM 0 HA TYR A 63 4.433 -5.778 -3.651 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.116 -5.135 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.860 -6.665 -1.387 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.398 -6.648 -1.980 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.401 -3.388 0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.581 -5.853 -1.094 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.582 -2.580 0.885 1.00 0.00 H new ATOM 0 HH TYR A 63 8.798 -2.931 0.981 1.00 0.00 H new ATOM 677 N SER A 64 2.338 -7.132 -4.004 1.00 0.00 N ATOM 678 CA SER A 64 1.142 -7.852 -4.475 1.00 0.00 C ATOM 679 C SER A 64 0.260 -8.391 -3.341 1.00 0.00 C ATOM 680 O SER A 64 -0.964 -8.423 -3.485 1.00 0.00 O ATOM 681 CB SER A 64 1.556 -9.007 -5.391 1.00 0.00 C ATOM 682 OG SER A 64 2.457 -9.873 -4.720 1.00 0.00 O ATOM 0 H SER A 64 3.198 -7.672 -4.103 1.00 0.00 H new ATOM 0 HA SER A 64 0.542 -7.123 -5.019 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.673 -9.564 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.024 -8.614 -6.294 1.00 0.00 H new ATOM 0 HG SER A 64 2.711 -10.607 -5.317 1.00 0.00 H new ATOM 688 N ARG A 65 0.858 -8.785 -2.206 1.00 0.00 N ATOM 689 CA ARG A 65 0.183 -9.303 -1.002 1.00 0.00 C ATOM 690 C ARG A 65 0.766 -8.712 0.283 1.00 0.00 C ATOM 691 O ARG A 65 1.913 -8.259 0.302 1.00 0.00 O ATOM 692 CB ARG A 65 0.274 -10.840 -0.961 1.00 0.00 C ATOM 693 CG ARG A 65 -0.267 -11.530 -2.225 1.00 0.00 C ATOM 694 CD ARG A 65 -0.653 -12.988 -1.950 1.00 0.00 C ATOM 695 NE ARG A 65 -1.995 -13.084 -1.337 1.00 0.00 N ATOM 696 CZ ARG A 65 -2.709 -14.178 -1.138 1.00 0.00 C ATOM 697 NH1 ARG A 65 -2.249 -15.366 -1.411 1.00 0.00 N ATOM 698 NH2 ARG A 65 -3.917 -14.096 -0.658 1.00 0.00 N ATOM 0 H ARG A 65 1.871 -8.750 -2.096 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.862 -9.000 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.315 -11.129 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -0.279 -11.204 -0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.137 -10.986 -2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 65 0.487 -11.495 -3.011 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -0.636 -13.553 -2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 65 0.084 -13.443 -1.288 1.00 0.00 H new ATOM 0 HE ARG A 65 -2.417 -12.207 -1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -1.309 -15.474 -1.791 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -2.829 -16.188 -1.244 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -4.316 -13.184 -0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -4.464 -14.943 -0.506 1.00 0.00 H new ATOM 712 N MET A 66 0.028 -8.829 1.389 1.00 0.00 N ATOM 713 CA MET A 66 0.511 -8.482 2.734 1.00 0.00 C ATOM 714 C MET A 66 1.791 -9.256 3.097 1.00 0.00 C ATOM 715 O MET A 66 2.718 -8.681 3.663 1.00 0.00 O ATOM 716 CB MET A 66 -0.605 -8.734 3.766 1.00 0.00 C ATOM 717 CG MET A 66 -0.267 -8.168 5.153 1.00 0.00 C ATOM 718 SD MET A 66 -0.186 -6.356 5.244 1.00 0.00 S ATOM 719 CE MET A 66 -1.931 -5.965 5.547 1.00 0.00 C ATOM 0 H MET A 66 -0.933 -9.171 1.379 1.00 0.00 H new ATOM 0 HA MET A 66 0.770 -7.423 2.745 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.532 -8.284 3.410 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.783 -9.806 3.849 1.00 0.00 H new ATOM 0 HG2 MET A 66 -1.015 -8.519 5.864 1.00 0.00 H new ATOM 0 HG3 MET A 66 0.692 -8.576 5.471 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.053 -4.885 5.629 1.00 0.00 H new ATOM 0 HE2 MET A 66 -2.536 -6.337 4.720 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.254 -6.438 6.475 1.00 0.00 H new ATOM 729 N GLY A 67 1.885 -10.535 2.708 1.00 0.00 N ATOM 730 CA GLY A 67 3.053 -11.392 2.961 1.00 0.00 C ATOM 731 C GLY A 67 4.306 -11.043 2.143 1.00 0.00 C ATOM 732 O GLY A 67 5.406 -11.452 2.514 1.00 0.00 O ATOM 0 H GLY A 67 1.140 -11.012 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.302 -11.336 4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 67 2.778 -12.426 2.752 1.00 0.00 H new ATOM 736 N GLU A 68 4.175 -10.276 1.055 1.00 0.00 N ATOM 737 CA GLU A 68 5.311 -9.680 0.333 1.00 0.00 C ATOM 738 C GLU A 68 5.783 -8.370 0.991 1.00 0.00 C ATOM 739 O GLU A 68 6.980 -8.096 1.022 1.00 0.00 O ATOM 740 CB GLU A 68 4.933 -9.419 -1.134 1.00 0.00 C ATOM 741 CG GLU A 68 4.764 -10.686 -1.980 1.00 0.00 C ATOM 742 CD GLU A 68 6.054 -11.525 -2.086 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.118 -10.976 -2.461 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.004 -12.748 -1.818 1.00 0.00 O ATOM 0 H GLU A 68 3.270 -10.048 0.645 1.00 0.00 H new ATOM 0 HA GLU A 68 6.135 -10.393 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.003 -8.852 -1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.701 -8.793 -1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 68 3.974 -11.300 -1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.438 -10.405 -2.982 1.00 0.00 H new ATOM 751 N CYS A 69 4.871 -7.584 1.575 1.00 0.00 N ATOM 752 CA CYS A 69 5.222 -6.401 2.367 1.00 0.00 C ATOM 753 C CYS A 69 5.906 -6.778 3.698 1.00 0.00 C ATOM 754 O CYS A 69 7.009 -6.311 4.001 1.00 0.00 O ATOM 755 CB CYS A 69 3.957 -5.553 2.573 1.00 0.00 C ATOM 756 SG CYS A 69 4.251 -3.975 3.413 1.00 0.00 S ATOM 0 H CYS A 69 3.867 -7.751 1.511 1.00 0.00 H new ATOM 0 HA CYS A 69 5.958 -5.808 1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.503 -5.356 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.236 -6.131 3.151 1.00 0.00 H new ATOM 761 N ALA A 70 5.270 -7.648 4.489 1.00 0.00 N ATOM 762 CA ALA A 70 5.667 -8.002 5.855 1.00 0.00 C ATOM 763 C ALA A 70 6.999 -8.779 5.972 1.00 0.00 C ATOM 764 O ALA A 70 7.590 -8.817 7.054 1.00 0.00 O ATOM 765 CB ALA A 70 4.514 -8.795 6.482 1.00 0.00 C ATOM 0 H ALA A 70 4.433 -8.144 4.183 1.00 0.00 H new ATOM 0 HA ALA A 70 5.860 -7.072 6.390 1.00 0.00 H new ATOM 0 HB1 ALA A 70 4.777 -9.075 7.502 1.00 0.00 H new ATOM 0 HB2 ALA A 70 3.614 -8.180 6.495 1.00 0.00 H new ATOM 0 HB3 ALA A 70 4.330 -9.695 5.895 1.00 0.00 H new ATOM 771 N ARG A 71 7.500 -9.384 4.882 1.00 0.00 N ATOM 772 CA ARG A 71 8.843 -10.007 4.832 1.00 0.00 C ATOM 773 C ARG A 71 9.992 -9.001 4.651 1.00 0.00 C ATOM 774 O ARG A 71 11.139 -9.341 4.941 1.00 0.00 O ATOM 775 CB ARG A 71 8.892 -11.118 3.766 1.00 0.00 C ATOM 776 CG ARG A 71 8.763 -10.603 2.323 1.00 0.00 C ATOM 777 CD ARG A 71 8.880 -11.722 1.282 1.00 0.00 C ATOM 778 NE ARG A 71 7.749 -12.664 1.370 1.00 0.00 N ATOM 779 CZ ARG A 71 7.656 -13.860 0.819 1.00 0.00 C ATOM 780 NH1 ARG A 71 8.604 -14.357 0.072 1.00 0.00 N ATOM 781 NH2 ARG A 71 6.602 -14.595 1.031 1.00 0.00 N ATOM 0 H ARG A 71 6.986 -9.458 4.004 1.00 0.00 H new ATOM 0 HA ARG A 71 9.004 -10.454 5.813 1.00 0.00 H new ATOM 0 HB2 ARG A 71 9.832 -11.662 3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.090 -11.830 3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 71 7.802 -10.102 2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.536 -9.858 2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.916 -11.288 0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.816 -12.261 1.430 1.00 0.00 H new ATOM 0 HE ARG A 71 6.947 -12.356 1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.452 -13.817 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.497 -15.285 -0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.848 -14.247 1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.531 -15.519 0.605 1.00 0.00 H new ATOM 795 N ASN A 72 9.699 -7.780 4.191 1.00 0.00 N ATOM 796 CA ASN A 72 10.673 -6.709 3.956 1.00 0.00 C ATOM 797 C ASN A 72 10.582 -5.593 5.012 1.00 0.00 C ATOM 798 O ASN A 72 11.601 -5.244 5.613 1.00 0.00 O ATOM 799 CB ASN A 72 10.503 -6.172 2.521 1.00 0.00 C ATOM 800 CG ASN A 72 10.983 -7.148 1.457 1.00 0.00 C ATOM 801 OD1 ASN A 72 10.244 -7.594 0.593 1.00 0.00 O ATOM 802 ND2 ASN A 72 12.246 -7.514 1.472 1.00 0.00 N ATOM 0 H ASN A 72 8.744 -7.501 3.964 1.00 0.00 H new ATOM 0 HA ASN A 72 11.677 -7.122 4.058 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.452 -5.943 2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.054 -5.236 2.422 1.00 0.00 H new ATOM 0 HD21 ASN A 72 12.597 -8.163 0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 72 12.874 -7.149 2.188 1.00 0.00 H new ATOM 809 N CYS A 73 9.389 -5.040 5.262 1.00 0.00 N ATOM 810 CA CYS A 73 9.171 -4.099 6.369 1.00 0.00 C ATOM 811 C CYS A 73 9.156 -4.808 7.748 1.00 0.00 C ATOM 812 O CYS A 73 8.927 -6.019 7.815 1.00 0.00 O ATOM 813 CB CYS A 73 7.896 -3.279 6.107 1.00 0.00 C ATOM 814 SG CYS A 73 8.280 -1.568 5.642 1.00 0.00 S ATOM 0 H CYS A 73 8.554 -5.230 4.708 1.00 0.00 H new ATOM 0 HA CYS A 73 10.014 -3.409 6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.317 -3.750 5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.272 -3.282 7.001 1.00 0.00 H new