USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.305 USER MOD Set 1.2: A 29 THR OG1 : rot 140:sc= 1.11 USER MOD Set 1.3: A 31 THR OG1 : rot 83:sc= 1.22 USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.0944 (180deg=-0.449) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.438 K(o=0.44,f=-6.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.112) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.447 (180deg=-1.57!) USER MOD Single : A 26 ASN : amide:sc= -4.25! K(o=-4.2!,f=-1.1) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 95:sc= -0.311 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0259 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.456 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -3.97! K(o=-4!,f=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0.0194 (180deg=-0.0442) USER MOD Single : A 51 LYS NZ :NH3+ -170:sc= 0.64 (180deg=0.579) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.450 0.778 2.876 1.00 0.00 N ATOM 61 CA VAL A 4 7.948 0.322 1.580 1.00 0.00 C ATOM 62 C VAL A 4 9.105 -0.326 0.826 1.00 0.00 C ATOM 63 O VAL A 4 10.263 0.041 1.045 1.00 0.00 O ATOM 64 CB VAL A 4 7.359 1.496 0.748 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.886 1.027 -0.621 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.215 2.155 1.499 1.00 0.00 C ATOM 0 HA VAL A 4 7.142 -0.394 1.740 1.00 0.00 H new ATOM 0 HB VAL A 4 8.154 2.226 0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.480 1.873 -1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.726 0.602 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.112 0.269 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.813 2.975 0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.430 1.421 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.580 2.542 2.450 1.00 0.00 H new ATOM 76 N LYS A 5 8.814 -1.298 -0.030 1.00 0.00 N ATOM 77 CA LYS A 5 9.871 -1.983 -0.764 1.00 0.00 C ATOM 78 C LYS A 5 9.716 -1.865 -2.279 1.00 0.00 C ATOM 79 O LYS A 5 10.375 -1.046 -2.921 1.00 0.00 O ATOM 80 CB LYS A 5 9.911 -3.463 -0.367 1.00 0.00 C ATOM 81 CG LYS A 5 11.131 -3.851 0.455 1.00 0.00 C ATOM 82 CD LYS A 5 12.422 -3.607 -0.311 1.00 0.00 C ATOM 83 CE LYS A 5 13.644 -3.776 0.580 1.00 0.00 C ATOM 84 NZ LYS A 5 13.650 -2.798 1.703 1.00 0.00 N ATOM 0 H LYS A 5 7.869 -1.626 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 5 10.807 -1.494 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.012 -3.700 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.886 -4.072 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.143 -3.278 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.065 -4.903 0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.484 -4.300 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.413 -2.600 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.664 -4.789 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.548 -3.651 -0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.619 -2.692 2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.305 -1.878 1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.031 -3.141 2.465 1.00 0.00 H new ATOM 98 N TYR A 6 8.885 -2.728 -2.847 1.00 0.00 N ATOM 99 CA TYR A 6 8.688 -2.769 -4.292 1.00 0.00 C ATOM 100 C TYR A 6 7.537 -1.871 -4.734 1.00 0.00 C ATOM 101 O TYR A 6 6.671 -1.522 -3.940 1.00 0.00 O ATOM 102 CB TYR A 6 8.422 -4.212 -4.731 1.00 0.00 C ATOM 103 CG TYR A 6 9.433 -5.217 -4.193 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.739 -4.841 -3.863 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.082 -6.548 -4.016 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.646 -5.762 -3.376 1.00 0.00 C ATOM 107 CE2 TYR A 6 9.985 -7.471 -3.530 1.00 0.00 C ATOM 108 CZ TYR A 6 11.263 -7.072 -3.211 1.00 0.00 C ATOM 109 OH TYR A 6 12.165 -7.988 -2.733 1.00 0.00 O ATOM 0 H TYR A 6 8.334 -3.412 -2.328 1.00 0.00 H new ATOM 0 HA TYR A 6 9.596 -2.397 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.424 -4.503 -4.402 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.424 -4.256 -5.820 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.044 -3.813 -3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.081 -6.868 -4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.651 -5.455 -3.126 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.690 -8.502 -3.400 1.00 0.00 H new ATOM 0 HH TYR A 6 11.738 -8.868 -2.674 1.00 0.00 H new ATOM 119 N GLY A 7 7.542 -1.514 -6.011 1.00 0.00 N ATOM 120 CA GLY A 7 6.503 -0.671 -6.562 1.00 0.00 C ATOM 121 C GLY A 7 7.055 0.594 -7.178 1.00 0.00 C ATOM 122 O GLY A 7 8.213 0.632 -7.596 1.00 0.00 O ATOM 0 H GLY A 7 8.257 -1.798 -6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.949 -1.228 -7.317 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.795 -0.410 -5.775 1.00 0.00 H new ATOM 126 N ASN A 8 6.225 1.625 -7.254 1.00 0.00 N ATOM 127 CA ASN A 8 6.644 2.892 -7.858 1.00 0.00 C ATOM 128 C ASN A 8 6.781 4.011 -6.823 1.00 0.00 C ATOM 129 O ASN A 8 7.051 5.157 -7.178 1.00 0.00 O ATOM 130 CB ASN A 8 5.665 3.303 -8.969 1.00 0.00 C ATOM 131 CG ASN A 8 4.323 3.786 -8.444 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.857 3.349 -7.391 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.668 4.652 -9.205 1.00 0.00 N ATOM 0 H ASN A 8 5.265 1.615 -6.910 1.00 0.00 H new ATOM 0 HA ASN A 8 7.632 2.734 -8.291 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.118 4.093 -9.568 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.503 2.453 -9.632 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.744 4.980 -8.925 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.089 4.990 -10.070 1.00 0.00 H new ATOM 184 N TYR A 13 7.044 6.045 2.812 1.00 0.00 N ATOM 185 CA TYR A 13 6.572 4.937 3.642 1.00 0.00 C ATOM 186 C TYR A 13 5.081 4.689 3.411 1.00 0.00 C ATOM 187 O TYR A 13 4.455 5.334 2.572 1.00 0.00 O ATOM 188 CB TYR A 13 6.861 5.165 5.130 1.00 0.00 C ATOM 189 CG TYR A 13 8.332 5.249 5.487 1.00 0.00 C ATOM 190 CD1 TYR A 13 9.147 6.249 4.975 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.901 4.323 6.351 1.00 0.00 C ATOM 192 CE1 TYR A 13 10.482 6.321 5.309 1.00 0.00 C ATOM 193 CE2 TYR A 13 10.236 4.389 6.690 1.00 0.00 C ATOM 194 CZ TYR A 13 11.020 5.388 6.168 1.00 0.00 C ATOM 195 OH TYR A 13 12.349 5.450 6.507 1.00 0.00 O ATOM 0 HA TYR A 13 7.126 4.048 3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.372 6.088 5.443 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.409 4.355 5.702 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.728 6.983 4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.287 3.537 6.765 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.103 7.104 4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.662 3.659 7.362 1.00 0.00 H new ATOM 0 HH TYR A 13 12.564 4.718 7.122 1.00 0.00 H new ATOM 205 N CYS A 14 4.517 3.747 4.141 1.00 0.00 N ATOM 206 CA CYS A 14 3.105 3.435 3.996 1.00 0.00 C ATOM 207 C CYS A 14 2.252 4.553 4.579 1.00 0.00 C ATOM 208 O CYS A 14 2.436 4.948 5.732 1.00 0.00 O ATOM 209 CB CYS A 14 2.764 2.112 4.674 1.00 0.00 C ATOM 210 SG CYS A 14 3.168 0.626 3.695 1.00 0.00 S ATOM 0 H CYS A 14 5.009 3.186 4.837 1.00 0.00 H new ATOM 0 HA CYS A 14 2.890 3.341 2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.295 2.059 5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.698 2.101 4.903 1.00 0.00 H new ATOM 215 N LYS A 15 1.320 5.056 3.780 1.00 0.00 N ATOM 216 CA LYS A 15 0.437 6.127 4.220 1.00 0.00 C ATOM 217 C LYS A 15 -0.776 5.533 4.916 1.00 0.00 C ATOM 218 O LYS A 15 -1.647 4.942 4.279 1.00 0.00 O ATOM 219 CB LYS A 15 0.009 6.994 3.033 1.00 0.00 C ATOM 220 CG LYS A 15 0.450 8.449 3.135 1.00 0.00 C ATOM 221 CD LYS A 15 -0.261 9.177 4.264 1.00 0.00 C ATOM 222 CE LYS A 15 0.216 10.616 4.388 1.00 0.00 C ATOM 223 NZ LYS A 15 1.634 10.695 4.840 1.00 0.00 N ATOM 0 H LYS A 15 1.156 4.739 2.824 1.00 0.00 H new ATOM 0 HA LYS A 15 0.973 6.764 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.417 6.565 2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.077 6.960 2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.527 8.492 3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.249 8.957 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.336 9.163 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.086 8.653 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.114 11.117 3.425 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.420 11.150 5.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.864 11.678 5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.768 10.085 5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.261 10.377 4.073 1.00 0.00 H new ATOM 237 N PHE A 16 -0.807 5.669 6.230 1.00 0.00 N ATOM 238 CA PHE A 16 -1.893 5.122 7.028 1.00 0.00 C ATOM 239 C PHE A 16 -2.730 6.229 7.652 1.00 0.00 C ATOM 240 O PHE A 16 -2.197 7.135 8.298 1.00 0.00 O ATOM 241 CB PHE A 16 -1.327 4.207 8.120 1.00 0.00 C ATOM 242 CG PHE A 16 -0.654 2.973 7.591 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.939 2.496 6.325 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.256 2.286 8.370 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.325 1.362 5.840 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.878 1.152 7.896 1.00 0.00 C ATOM 247 CZ PHE A 16 0.590 0.682 6.627 1.00 0.00 C ATOM 0 H PHE A 16 -0.091 6.155 6.770 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.541 4.542 6.371 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.611 4.771 8.718 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.136 3.910 8.787 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.653 3.020 5.707 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.483 2.642 9.364 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.557 1.004 4.848 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.591 0.629 8.516 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.075 -0.208 6.253 1.00 0.00 H new ATOM 257 N PRO A 17 -4.058 6.169 7.465 1.00 0.00 N ATOM 258 CA PRO A 17 -4.714 5.114 6.704 1.00 0.00 C ATOM 259 C PRO A 17 -4.874 5.477 5.233 1.00 0.00 C ATOM 260 O PRO A 17 -5.060 6.647 4.894 1.00 0.00 O ATOM 261 CB PRO A 17 -6.082 5.009 7.376 1.00 0.00 C ATOM 262 CG PRO A 17 -6.311 6.325 8.077 1.00 0.00 C ATOM 263 CD PRO A 17 -5.036 7.133 7.981 1.00 0.00 C ATOM 0 HA PRO A 17 -4.143 4.186 6.707 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.863 4.819 6.640 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.104 4.182 8.085 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.139 6.863 7.616 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.580 6.159 9.120 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.151 7.986 7.312 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.737 7.528 8.952 1.00 0.00 H new ATOM 271 N PHE A 18 -4.815 4.485 4.357 1.00 0.00 N ATOM 272 CA PHE A 18 -4.973 4.757 2.938 1.00 0.00 C ATOM 273 C PHE A 18 -6.347 4.317 2.453 1.00 0.00 C ATOM 274 O PHE A 18 -6.881 3.301 2.899 1.00 0.00 O ATOM 275 CB PHE A 18 -3.857 4.120 2.095 1.00 0.00 C ATOM 276 CG PHE A 18 -3.849 2.610 2.032 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.376 1.853 3.089 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.305 1.951 0.897 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.361 0.470 3.020 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.294 0.571 0.821 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.820 -0.175 1.882 1.00 0.00 C ATOM 0 H PHE A 18 -4.662 3.505 4.597 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.891 5.836 2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.933 4.505 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.897 4.452 2.490 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.014 2.347 3.979 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.674 2.526 0.061 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.991 -0.107 3.854 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.656 0.076 -0.068 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.807 -1.253 1.826 1.00 0.00 H new ATOM 291 N LEU A 19 -6.920 5.107 1.554 1.00 0.00 N ATOM 292 CA LEU A 19 -8.240 4.841 1.007 1.00 0.00 C ATOM 293 C LEU A 19 -8.176 3.896 -0.185 1.00 0.00 C ATOM 294 O LEU A 19 -7.760 4.279 -1.285 1.00 0.00 O ATOM 295 CB LEU A 19 -8.896 6.155 0.579 1.00 0.00 C ATOM 296 CG LEU A 19 -10.370 6.054 0.189 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.233 5.858 1.422 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.805 7.297 -0.565 1.00 0.00 C ATOM 0 H LEU A 19 -6.481 5.950 1.185 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.832 4.362 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.802 6.871 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.341 6.560 -0.267 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.495 5.190 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.280 5.788 1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.938 4.940 1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.102 6.705 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.857 7.209 -0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.665 8.174 0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.206 7.402 -1.469 1.00 0.00 H new ATOM 310 N PHE A 20 -8.626 2.667 0.034 1.00 0.00 N ATOM 311 CA PHE A 20 -8.667 1.664 -1.016 1.00 0.00 C ATOM 312 C PHE A 20 -10.109 1.454 -1.451 1.00 0.00 C ATOM 313 O PHE A 20 -10.854 0.698 -0.819 1.00 0.00 O ATOM 314 CB PHE A 20 -8.094 0.333 -0.537 1.00 0.00 C ATOM 315 CG PHE A 20 -7.875 -0.674 -1.627 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.933 -0.329 -2.971 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.628 -1.986 -1.287 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.738 -1.291 -3.947 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.436 -2.949 -2.254 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.492 -2.603 -3.586 1.00 0.00 C ATOM 0 H PHE A 20 -8.970 2.342 0.938 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.062 2.019 -1.850 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.145 0.519 -0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.769 -0.093 0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -8.131 0.694 -3.256 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.584 -2.265 -0.245 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.778 -1.017 -4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.242 -3.972 -1.968 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.344 -3.355 -4.347 1.00 0.00 H new ATOM 330 N ASN A 21 -10.484 2.131 -2.528 1.00 0.00 N ATOM 331 CA ASN A 21 -11.837 2.049 -3.096 1.00 0.00 C ATOM 332 C ASN A 21 -12.922 2.362 -2.065 1.00 0.00 C ATOM 333 O ASN A 21 -14.071 1.939 -2.211 1.00 0.00 O ATOM 334 CB ASN A 21 -12.084 0.669 -3.713 1.00 0.00 C ATOM 335 CG ASN A 21 -11.378 0.490 -5.045 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.164 0.680 -5.151 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.131 0.111 -6.069 1.00 0.00 N ATOM 0 H ASN A 21 -9.861 2.757 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.896 2.808 -3.876 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.745 -0.101 -3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.155 0.523 -3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.709 -0.034 -6.986 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.132 -0.036 -5.939 1.00 0.00 H new ATOM 344 N GLY A 22 -12.566 3.115 -1.032 1.00 0.00 N ATOM 345 CA GLY A 22 -13.535 3.477 -0.018 1.00 0.00 C ATOM 346 C GLY A 22 -13.217 2.948 1.364 1.00 0.00 C ATOM 347 O GLY A 22 -13.788 3.411 2.353 1.00 0.00 O ATOM 0 H GLY A 22 -11.626 3.480 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.606 4.564 0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.515 3.107 -0.320 1.00 0.00 H new ATOM 351 N LYS A 23 -12.311 1.994 1.452 1.00 0.00 N ATOM 352 CA LYS A 23 -11.943 1.423 2.742 1.00 0.00 C ATOM 353 C LYS A 23 -10.542 1.859 3.139 1.00 0.00 C ATOM 354 O LYS A 23 -9.593 1.657 2.389 1.00 0.00 O ATOM 355 CB LYS A 23 -12.025 -0.107 2.687 1.00 0.00 C ATOM 356 CG LYS A 23 -11.886 -0.787 4.044 1.00 0.00 C ATOM 357 CD LYS A 23 -11.849 -2.303 3.928 1.00 0.00 C ATOM 358 CE LYS A 23 -13.244 -2.915 3.967 1.00 0.00 C ATOM 359 NZ LYS A 23 -14.053 -2.592 2.758 1.00 0.00 N ATOM 0 H LYS A 23 -11.816 1.597 0.653 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.644 1.787 3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.979 -0.393 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.243 -0.478 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.975 -0.440 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.720 -0.494 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.357 -2.583 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.250 -2.714 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.158 -3.997 4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.767 -2.558 4.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.798 -3.307 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.488 -1.654 2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.438 -2.588 1.919 1.00 0.00 H new ATOM 373 N GLU A 24 -10.415 2.461 4.314 1.00 0.00 N ATOM 374 CA GLU A 24 -9.117 2.916 4.790 1.00 0.00 C ATOM 375 C GLU A 24 -8.434 1.827 5.616 1.00 0.00 C ATOM 376 O GLU A 24 -9.013 1.305 6.569 1.00 0.00 O ATOM 377 CB GLU A 24 -9.266 4.196 5.613 1.00 0.00 C ATOM 378 CG GLU A 24 -9.953 5.324 4.867 1.00 0.00 C ATOM 379 CD GLU A 24 -9.942 6.616 5.639 1.00 0.00 C ATOM 380 OE1 GLU A 24 -8.842 7.104 5.957 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.030 7.139 5.937 1.00 0.00 O ATOM 0 H GLU A 24 -11.190 2.644 4.951 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.492 3.133 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.832 3.972 6.517 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.278 4.531 5.930 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.459 5.474 3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.984 5.040 4.655 1.00 0.00 H new ATOM 388 N TYR A 25 -7.206 1.488 5.242 1.00 0.00 N ATOM 389 CA TYR A 25 -6.444 0.456 5.941 1.00 0.00 C ATOM 390 C TYR A 25 -5.366 1.078 6.810 1.00 0.00 C ATOM 391 O TYR A 25 -4.649 1.981 6.370 1.00 0.00 O ATOM 392 CB TYR A 25 -5.799 -0.504 4.943 1.00 0.00 C ATOM 393 CG TYR A 25 -6.787 -1.304 4.122 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.476 -0.707 3.078 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.024 -2.646 4.385 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.375 -1.424 2.308 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.925 -3.371 3.618 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.595 -2.753 2.582 1.00 0.00 C ATOM 399 OH TYR A 25 -9.485 -3.470 1.815 1.00 0.00 O ATOM 0 H TYR A 25 -6.714 1.913 4.456 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.137 -0.097 6.575 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.161 0.067 4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.153 -1.194 5.486 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.308 0.338 2.861 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.501 -3.132 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.901 -0.942 1.497 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.101 -4.415 3.831 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.525 -4.394 2.138 1.00 0.00 H new ATOM 409 N ASN A 26 -5.245 0.588 8.036 1.00 0.00 N ATOM 410 CA ASN A 26 -4.236 1.093 8.962 1.00 0.00 C ATOM 411 C ASN A 26 -2.961 0.269 8.845 1.00 0.00 C ATOM 412 O ASN A 26 -2.029 0.425 9.634 1.00 0.00 O ATOM 413 CB ASN A 26 -4.738 1.054 10.412 1.00 0.00 C ATOM 414 CG ASN A 26 -5.863 2.036 10.701 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.241 2.230 11.854 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.421 2.645 9.664 1.00 0.00 N ATOM 0 H ASN A 26 -5.831 -0.157 8.414 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.030 2.130 8.697 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.082 0.045 10.640 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.904 1.265 11.081 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.190 3.299 9.810 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.081 2.460 8.720 1.00 0.00 H new ATOM 423 N SER A 27 -2.939 -0.605 7.850 1.00 0.00 N ATOM 424 CA SER A 27 -1.799 -1.467 7.590 1.00 0.00 C ATOM 425 C SER A 27 -1.850 -1.947 6.147 1.00 0.00 C ATOM 426 O SER A 27 -2.761 -1.589 5.403 1.00 0.00 O ATOM 427 CB SER A 27 -1.794 -2.660 8.557 1.00 0.00 C ATOM 428 OG SER A 27 -3.027 -3.365 8.510 1.00 0.00 O ATOM 0 H SER A 27 -3.714 -0.736 7.199 1.00 0.00 H new ATOM 0 HA SER A 27 -0.879 -0.904 7.748 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.977 -3.334 8.302 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.612 -2.308 9.572 1.00 0.00 H new ATOM 0 HG SER A 27 -2.996 -4.120 9.134 1.00 0.00 H new ATOM 434 N CYS A 28 -0.889 -2.766 5.748 1.00 0.00 N ATOM 435 CA CYS A 28 -0.878 -3.288 4.382 1.00 0.00 C ATOM 436 C CYS A 28 -1.898 -4.412 4.241 1.00 0.00 C ATOM 437 O CYS A 28 -2.185 -5.128 5.203 1.00 0.00 O ATOM 438 CB CYS A 28 0.511 -3.800 3.968 1.00 0.00 C ATOM 439 SG CYS A 28 1.691 -2.502 3.467 1.00 0.00 S ATOM 0 H CYS A 28 -0.117 -3.082 6.336 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.141 -2.463 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.939 -4.358 4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.392 -4.501 3.142 1.00 0.00 H new ATOM 444 N THR A 29 -2.442 -4.570 3.042 1.00 0.00 N ATOM 445 CA THR A 29 -3.421 -5.606 2.785 1.00 0.00 C ATOM 446 C THR A 29 -3.081 -6.346 1.498 1.00 0.00 C ATOM 447 O THR A 29 -2.309 -5.846 0.688 1.00 0.00 O ATOM 448 CB THR A 29 -4.822 -4.985 2.710 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.814 -5.989 2.596 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.018 -4.020 1.551 1.00 0.00 C ATOM 0 H THR A 29 -2.218 -3.990 2.233 1.00 0.00 H new ATOM 0 HA THR A 29 -3.405 -6.328 3.601 1.00 0.00 H new ATOM 0 HB THR A 29 -4.920 -4.424 3.639 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.588 -5.749 3.147 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.035 -3.627 1.572 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.309 -3.197 1.639 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.851 -4.543 0.610 1.00 0.00 H new ATOM 458 N ASP A 30 -3.663 -7.529 1.306 1.00 0.00 N ATOM 459 CA ASP A 30 -3.411 -8.296 0.092 1.00 0.00 C ATOM 460 C ASP A 30 -4.602 -8.165 -0.838 1.00 0.00 C ATOM 461 O ASP A 30 -4.659 -8.786 -1.900 1.00 0.00 O ATOM 462 CB ASP A 30 -3.131 -9.767 0.380 1.00 0.00 C ATOM 463 CG ASP A 30 -2.817 -10.058 1.829 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.764 -9.609 2.317 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.633 -10.731 2.487 1.00 0.00 O ATOM 0 H ASP A 30 -4.303 -7.970 1.966 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.517 -7.889 -0.380 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.997 -10.357 0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.294 -10.095 -0.236 1.00 0.00 H new ATOM 470 N THR A 31 -5.555 -7.343 -0.415 1.00 0.00 N ATOM 471 CA THR A 31 -6.768 -7.093 -1.176 1.00 0.00 C ATOM 472 C THR A 31 -6.419 -6.520 -2.548 1.00 0.00 C ATOM 473 O THR A 31 -5.530 -5.676 -2.669 1.00 0.00 O ATOM 474 CB THR A 31 -7.658 -6.125 -0.394 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.857 -6.603 0.926 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.025 -5.896 -1.009 1.00 0.00 C ATOM 0 H THR A 31 -5.506 -6.832 0.466 1.00 0.00 H new ATOM 0 HA THR A 31 -7.306 -8.028 -1.329 1.00 0.00 H new ATOM 0 HB THR A 31 -7.124 -5.175 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.097 -6.341 1.487 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.590 -5.198 -0.391 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.909 -5.482 -2.011 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.561 -6.843 -1.068 1.00 0.00 H new ATOM 484 N GLY A 32 -7.100 -7.000 -3.576 1.00 0.00 N ATOM 485 CA GLY A 32 -6.834 -6.539 -4.919 1.00 0.00 C ATOM 486 C GLY A 32 -5.809 -7.409 -5.619 1.00 0.00 C ATOM 487 O GLY A 32 -5.842 -7.568 -6.838 1.00 0.00 O ATOM 0 H GLY A 32 -7.835 -7.703 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.761 -6.536 -5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.476 -5.510 -4.886 1.00 0.00 H new ATOM 491 N ARG A 33 -4.902 -7.981 -4.840 1.00 0.00 N ATOM 492 CA ARG A 33 -3.864 -8.848 -5.373 1.00 0.00 C ATOM 493 C ARG A 33 -4.365 -10.289 -5.417 1.00 0.00 C ATOM 494 O ARG A 33 -5.229 -10.677 -4.626 1.00 0.00 O ATOM 495 CB ARG A 33 -2.603 -8.756 -4.502 1.00 0.00 C ATOM 496 CG ARG A 33 -2.166 -7.328 -4.191 1.00 0.00 C ATOM 497 CD ARG A 33 -1.729 -6.566 -5.437 1.00 0.00 C ATOM 498 NE ARG A 33 -0.543 -7.149 -6.062 1.00 0.00 N ATOM 499 CZ ARG A 33 0.184 -6.527 -6.991 1.00 0.00 C ATOM 500 NH1 ARG A 33 -0.090 -5.271 -7.309 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.192 -7.142 -7.588 1.00 0.00 N ATOM 0 H ARG A 33 -4.866 -7.858 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.617 -8.526 -6.385 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.782 -9.282 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.787 -9.273 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.989 -6.796 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.344 -7.351 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.547 -6.554 -6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.523 -5.529 -5.171 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.256 -8.084 -5.771 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.855 -4.782 -6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.464 -4.792 -8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.422 -8.104 -7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.739 -6.654 -8.297 1.00 0.00 H new ATOM 515 N SER A 34 -3.835 -11.078 -6.334 1.00 0.00 N ATOM 516 CA SER A 34 -4.248 -12.467 -6.460 1.00 0.00 C ATOM 517 C SER A 34 -3.317 -13.384 -5.672 1.00 0.00 C ATOM 518 O SER A 34 -3.740 -14.413 -5.150 1.00 0.00 O ATOM 519 CB SER A 34 -4.261 -12.881 -7.934 1.00 0.00 C ATOM 520 OG SER A 34 -5.011 -11.962 -8.718 1.00 0.00 O ATOM 0 H SER A 34 -3.121 -10.784 -7.000 1.00 0.00 H new ATOM 0 HA SER A 34 -5.254 -12.562 -6.051 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.239 -12.934 -8.309 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.688 -13.879 -8.031 1.00 0.00 H new ATOM 0 HG SER A 34 -5.002 -12.248 -9.655 1.00 0.00 H new ATOM 526 N ASP A 35 -2.039 -13.018 -5.608 1.00 0.00 N ATOM 527 CA ASP A 35 -1.049 -13.821 -4.915 1.00 0.00 C ATOM 528 C ASP A 35 -0.938 -13.475 -3.433 1.00 0.00 C ATOM 529 O ASP A 35 -0.034 -13.950 -2.740 1.00 0.00 O ATOM 530 CB ASP A 35 0.291 -13.663 -5.605 1.00 0.00 C ATOM 531 CG ASP A 35 0.290 -14.206 -7.018 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.139 -15.430 -7.188 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.428 -13.404 -7.962 1.00 0.00 O ATOM 0 H ASP A 35 -1.669 -12.167 -6.031 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.372 -14.861 -4.960 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.561 -12.607 -5.626 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.057 -14.177 -5.024 1.00 0.00 H new ATOM 538 N GLY A 36 -1.870 -12.674 -2.949 1.00 0.00 N ATOM 539 CA GLY A 36 -1.881 -12.296 -1.551 1.00 0.00 C ATOM 540 C GLY A 36 -0.647 -11.537 -1.113 1.00 0.00 C ATOM 541 O GLY A 36 -0.116 -11.794 -0.036 1.00 0.00 O ATOM 0 H GLY A 36 -2.627 -12.274 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.761 -11.683 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.978 -13.195 -0.942 1.00 0.00 H new ATOM 545 N PHE A 37 -0.197 -10.586 -1.915 1.00 0.00 N ATOM 546 CA PHE A 37 0.968 -9.797 -1.535 1.00 0.00 C ATOM 547 C PHE A 37 0.523 -8.607 -0.689 1.00 0.00 C ATOM 548 O PHE A 37 -0.470 -7.951 -0.999 1.00 0.00 O ATOM 549 CB PHE A 37 1.759 -9.326 -2.756 1.00 0.00 C ATOM 550 CG PHE A 37 2.607 -10.396 -3.391 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.609 -11.694 -2.899 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.401 -10.103 -4.487 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.387 -12.673 -3.484 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.180 -11.080 -5.077 1.00 0.00 C ATOM 555 CZ PHE A 37 4.173 -12.366 -4.578 1.00 0.00 C ATOM 0 H PHE A 37 -0.609 -10.343 -2.816 1.00 0.00 H new ATOM 0 HA PHE A 37 1.634 -10.431 -0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.062 -8.941 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.401 -8.496 -2.461 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.993 -11.941 -2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.412 -9.099 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.381 -13.677 -3.087 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.795 -10.836 -5.930 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.780 -13.130 -5.041 1.00 0.00 H new ATOM 565 N LEU A 38 1.259 -8.354 0.385 1.00 0.00 N ATOM 566 CA LEU A 38 0.941 -7.266 1.313 1.00 0.00 C ATOM 567 C LEU A 38 1.400 -5.917 0.743 1.00 0.00 C ATOM 568 O LEU A 38 2.597 -5.691 0.565 1.00 0.00 O ATOM 569 CB LEU A 38 1.639 -7.540 2.652 1.00 0.00 C ATOM 570 CG LEU A 38 0.989 -6.913 3.886 1.00 0.00 C ATOM 571 CD1 LEU A 38 -0.347 -7.571 4.176 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.909 -7.035 5.089 1.00 0.00 C ATOM 0 H LEU A 38 2.088 -8.890 0.640 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.138 -7.219 1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.688 -8.619 2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.666 -7.181 2.584 1.00 0.00 H new ATOM 0 HG LEU A 38 0.817 -5.856 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.795 -7.112 5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.011 -7.439 3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.197 -8.635 4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.432 -6.584 5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.108 -8.088 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.848 -6.521 4.883 1.00 0.00 H new ATOM 584 N TRP A 39 0.445 -5.025 0.451 1.00 0.00 N ATOM 585 CA TRP A 39 0.775 -3.715 -0.120 1.00 0.00 C ATOM 586 C TRP A 39 0.035 -2.568 0.565 1.00 0.00 C ATOM 587 O TRP A 39 -0.908 -2.774 1.328 1.00 0.00 O ATOM 588 CB TRP A 39 0.453 -3.684 -1.625 1.00 0.00 C ATOM 589 CG TRP A 39 -1.019 -3.714 -1.941 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.835 -4.810 -1.993 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.857 -2.585 -2.233 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.116 -4.431 -2.291 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.156 -3.072 -2.444 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.634 -1.214 -2.329 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.223 -2.232 -2.747 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.694 -0.382 -2.635 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.974 -0.898 -2.839 1.00 0.00 C ATOM 0 H TRP A 39 -0.552 -5.184 0.599 1.00 0.00 H new ATOM 0 HA TRP A 39 1.843 -3.573 0.043 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.889 -2.784 -2.060 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.934 -4.536 -2.106 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.515 -5.827 -1.823 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.913 -5.061 -2.384 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.647 -0.807 -2.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.216 -2.626 -2.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.529 0.682 -2.717 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.784 -0.224 -3.075 1.00 0.00 H new ATOM 608 N CYS A 40 0.480 -1.356 0.259 1.00 0.00 N ATOM 609 CA CYS A 40 -0.105 -0.129 0.789 1.00 0.00 C ATOM 610 C CYS A 40 0.128 0.975 -0.234 1.00 0.00 C ATOM 611 O CYS A 40 0.937 0.806 -1.147 1.00 0.00 O ATOM 612 CB CYS A 40 0.571 0.262 2.105 1.00 0.00 C ATOM 613 SG CYS A 40 2.258 0.938 1.904 1.00 0.00 S ATOM 0 H CYS A 40 1.266 -1.195 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.168 -0.278 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.047 1.002 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.617 -0.614 2.752 1.00 0.00 H new ATOM 618 N SER A 41 -0.534 2.107 -0.089 1.00 0.00 N ATOM 619 CA SER A 41 -0.313 3.203 -1.020 1.00 0.00 C ATOM 620 C SER A 41 0.500 4.305 -0.346 1.00 0.00 C ATOM 621 O SER A 41 0.479 4.438 0.879 1.00 0.00 O ATOM 622 CB SER A 41 -1.628 3.754 -1.573 1.00 0.00 C ATOM 623 OG SER A 41 -2.502 4.148 -0.538 1.00 0.00 O ATOM 0 H SER A 41 -1.215 2.293 0.647 1.00 0.00 H new ATOM 0 HA SER A 41 0.251 2.815 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.422 4.606 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.111 2.995 -2.189 1.00 0.00 H new ATOM 0 HG SER A 41 -2.394 5.107 -0.366 1.00 0.00 H new ATOM 629 N THR A 42 1.226 5.083 -1.143 1.00 0.00 N ATOM 630 CA THR A 42 2.047 6.160 -0.607 1.00 0.00 C ATOM 631 C THR A 42 1.221 7.428 -0.462 1.00 0.00 C ATOM 632 O THR A 42 1.642 8.401 0.160 1.00 0.00 O ATOM 633 CB THR A 42 3.233 6.411 -1.532 1.00 0.00 C ATOM 634 OG1 THR A 42 3.460 5.278 -2.351 1.00 0.00 O ATOM 635 CG2 THR A 42 4.519 6.711 -0.791 1.00 0.00 C ATOM 0 H THR A 42 1.262 4.987 -2.158 1.00 0.00 H new ATOM 0 HA THR A 42 2.415 5.870 0.377 1.00 0.00 H new ATOM 0 HB THR A 42 2.968 7.287 -2.124 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.222 5.449 -2.943 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.322 6.879 -1.509 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.387 7.603 -0.179 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.776 5.867 -0.151 1.00 0.00 H new ATOM 643 N THR A 43 0.041 7.401 -1.044 1.00 0.00 N ATOM 644 CA THR A 43 -0.871 8.520 -0.991 1.00 0.00 C ATOM 645 C THR A 43 -2.153 8.096 -0.297 1.00 0.00 C ATOM 646 O THR A 43 -2.326 6.920 0.027 1.00 0.00 O ATOM 647 CB THR A 43 -1.160 9.007 -2.408 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.521 7.916 -3.240 1.00 0.00 O ATOM 649 CG2 THR A 43 0.015 9.715 -3.052 1.00 0.00 C ATOM 0 H THR A 43 -0.312 6.600 -1.568 1.00 0.00 H new ATOM 0 HA THR A 43 -0.423 9.337 -0.426 1.00 0.00 H new ATOM 0 HB THR A 43 -1.977 9.722 -2.313 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.805 7.747 -3.887 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.259 10.035 -4.057 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.286 10.586 -2.456 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.864 9.034 -3.107 1.00 0.00 H new ATOM 657 N TYR A 44 -3.056 9.039 -0.077 1.00 0.00 N ATOM 658 CA TYR A 44 -4.317 8.722 0.572 1.00 0.00 C ATOM 659 C TYR A 44 -5.226 7.939 -0.363 1.00 0.00 C ATOM 660 O TYR A 44 -5.668 6.845 -0.032 1.00 0.00 O ATOM 661 CB TYR A 44 -5.010 9.988 1.064 1.00 0.00 C ATOM 662 CG TYR A 44 -4.647 10.369 2.488 1.00 0.00 C ATOM 663 CD1 TYR A 44 -3.942 9.494 3.310 1.00 0.00 C ATOM 664 CD2 TYR A 44 -5.022 11.598 3.017 1.00 0.00 C ATOM 665 CE1 TYR A 44 -3.621 9.836 4.610 1.00 0.00 C ATOM 666 CE2 TYR A 44 -4.702 11.946 4.316 1.00 0.00 C ATOM 667 CZ TYR A 44 -4.003 11.061 5.107 1.00 0.00 C ATOM 668 OH TYR A 44 -3.675 11.406 6.399 1.00 0.00 O ATOM 0 H TYR A 44 -2.941 10.019 -0.335 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.101 8.096 1.438 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.753 10.813 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.089 9.850 0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.641 8.531 2.925 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.573 12.294 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.073 9.145 5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.999 12.907 4.709 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.017 12.303 6.595 1.00 0.00 H new ATOM 678 N ASN A 45 -5.495 8.484 -1.537 1.00 0.00 N ATOM 679 CA ASN A 45 -6.349 7.801 -2.499 1.00 0.00 C ATOM 680 C ASN A 45 -5.485 7.038 -3.504 1.00 0.00 C ATOM 681 O ASN A 45 -4.824 7.647 -4.345 1.00 0.00 O ATOM 682 CB ASN A 45 -7.244 8.820 -3.216 1.00 0.00 C ATOM 683 CG ASN A 45 -8.393 8.233 -3.980 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.324 8.951 -4.329 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.351 6.965 -4.300 1.00 0.00 N ATOM 0 H ASN A 45 -5.139 9.388 -1.847 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.987 7.088 -1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.638 9.517 -2.477 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.629 9.399 -3.904 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.104 6.553 -4.852 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.566 6.388 -3.998 1.00 0.00 H new ATOM 692 N PHE A 46 -5.484 5.712 -3.404 1.00 0.00 N ATOM 693 CA PHE A 46 -4.687 4.873 -4.299 1.00 0.00 C ATOM 694 C PHE A 46 -5.131 5.008 -5.756 1.00 0.00 C ATOM 695 O PHE A 46 -4.299 5.110 -6.649 1.00 0.00 O ATOM 696 CB PHE A 46 -4.753 3.402 -3.868 1.00 0.00 C ATOM 697 CG PHE A 46 -4.145 2.466 -4.884 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.765 2.335 -5.004 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.955 1.735 -5.739 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.217 1.489 -5.952 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.409 0.891 -6.687 1.00 0.00 C ATOM 702 CZ PHE A 46 -3.038 0.768 -6.792 1.00 0.00 C ATOM 0 H PHE A 46 -6.026 5.193 -2.713 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.657 5.221 -4.228 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.235 3.284 -2.916 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.794 3.123 -3.701 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.115 2.899 -4.351 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.028 1.826 -5.663 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.144 1.394 -6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.054 0.328 -7.345 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.609 0.108 -7.531 1.00 0.00 H new ATOM 712 N GLU A 47 -6.437 4.982 -5.989 1.00 0.00 N ATOM 713 CA GLU A 47 -6.979 5.079 -7.341 1.00 0.00 C ATOM 714 C GLU A 47 -6.616 6.406 -8.013 1.00 0.00 C ATOM 715 O GLU A 47 -6.132 6.427 -9.145 1.00 0.00 O ATOM 716 CB GLU A 47 -8.500 4.913 -7.302 1.00 0.00 C ATOM 717 CG GLU A 47 -9.128 4.702 -8.666 1.00 0.00 C ATOM 718 CD GLU A 47 -10.622 4.509 -8.588 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.172 4.553 -7.468 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.250 4.301 -9.643 1.00 0.00 O ATOM 0 H GLU A 47 -7.143 4.894 -5.258 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.534 4.280 -7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.747 4.065 -6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.941 5.797 -6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.908 5.560 -9.301 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.676 3.831 -9.140 1.00 0.00 H new ATOM 727 N LYS A 48 -6.886 7.506 -7.322 1.00 0.00 N ATOM 728 CA LYS A 48 -6.626 8.844 -7.855 1.00 0.00 C ATOM 729 C LYS A 48 -5.138 9.116 -8.127 1.00 0.00 C ATOM 730 O LYS A 48 -4.793 9.699 -9.156 1.00 0.00 O ATOM 731 CB LYS A 48 -7.212 9.905 -6.907 1.00 0.00 C ATOM 732 CG LYS A 48 -6.283 11.077 -6.617 1.00 0.00 C ATOM 733 CD LYS A 48 -7.018 12.214 -5.927 1.00 0.00 C ATOM 734 CE LYS A 48 -6.060 13.315 -5.501 1.00 0.00 C ATOM 735 NZ LYS A 48 -5.106 12.850 -4.458 1.00 0.00 N ATOM 0 H LYS A 48 -7.288 7.501 -6.384 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.121 8.902 -8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.136 10.289 -7.339 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.476 9.425 -5.964 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.458 10.742 -5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.848 11.437 -7.549 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.771 12.625 -6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.546 11.831 -5.054 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.504 13.668 -6.370 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.629 14.163 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.407 13.597 -4.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.626 12.633 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.617 11.995 -4.791 1.00 0.00 H new ATOM 749 N ASP A 49 -4.262 8.735 -7.206 1.00 0.00 N ATOM 750 CA ASP A 49 -2.833 8.998 -7.381 1.00 0.00 C ATOM 751 C ASP A 49 -2.104 7.860 -8.098 1.00 0.00 C ATOM 752 O ASP A 49 -1.419 8.096 -9.090 1.00 0.00 O ATOM 753 CB ASP A 49 -2.195 9.300 -6.030 1.00 0.00 C ATOM 754 CG ASP A 49 -2.721 10.594 -5.446 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.472 11.661 -6.041 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.409 10.546 -4.410 1.00 0.00 O ATOM 0 H ASP A 49 -4.507 8.250 -6.342 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.735 9.870 -8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.395 8.480 -5.340 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.113 9.364 -6.143 1.00 0.00 H new ATOM 761 N GLY A 50 -2.259 6.633 -7.615 1.00 0.00 N ATOM 762 CA GLY A 50 -1.619 5.493 -8.254 1.00 0.00 C ATOM 763 C GLY A 50 -0.253 5.144 -7.689 1.00 0.00 C ATOM 764 O GLY A 50 0.473 4.335 -8.272 1.00 0.00 O ATOM 0 H GLY A 50 -2.816 6.405 -6.792 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.271 4.625 -8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.516 5.699 -9.319 1.00 0.00 H new ATOM 768 N LYS A 51 0.105 5.728 -6.551 1.00 0.00 N ATOM 769 CA LYS A 51 1.395 5.438 -5.926 1.00 0.00 C ATOM 770 C LYS A 51 1.225 4.349 -4.879 1.00 0.00 C ATOM 771 O LYS A 51 0.371 4.462 -3.996 1.00 0.00 O ATOM 772 CB LYS A 51 1.996 6.694 -5.288 1.00 0.00 C ATOM 773 CG LYS A 51 2.457 7.738 -6.288 1.00 0.00 C ATOM 774 CD LYS A 51 1.300 8.535 -6.872 1.00 0.00 C ATOM 775 CE LYS A 51 1.766 9.433 -8.007 1.00 0.00 C ATOM 776 NZ LYS A 51 0.643 10.206 -8.604 1.00 0.00 N ATOM 0 H LYS A 51 -0.472 6.399 -6.044 1.00 0.00 H new ATOM 0 HA LYS A 51 2.081 5.093 -6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.255 7.143 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.843 6.403 -4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.155 8.420 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.001 7.248 -7.096 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.533 7.852 -7.237 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.842 9.141 -6.090 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.524 10.123 -7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.239 8.826 -8.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.967 10.672 -9.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.142 9.561 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.318 10.925 -7.927 1.00 0.00 H new ATOM 790 N TYR A 52 2.018 3.288 -4.980 1.00 0.00 N ATOM 791 CA TYR A 52 1.912 2.183 -4.040 1.00 0.00 C ATOM 792 C TYR A 52 3.250 1.486 -3.840 1.00 0.00 C ATOM 793 O TYR A 52 4.232 1.762 -4.525 1.00 0.00 O ATOM 794 CB TYR A 52 0.900 1.155 -4.547 1.00 0.00 C ATOM 795 CG TYR A 52 1.393 0.398 -5.756 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.549 1.029 -6.982 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.731 -0.941 -5.659 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.026 0.344 -8.078 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.208 -1.636 -6.750 1.00 0.00 C ATOM 800 CZ TYR A 52 2.355 -0.988 -7.960 1.00 0.00 C ATOM 801 OH TYR A 52 2.825 -1.677 -9.053 1.00 0.00 O ATOM 0 H TYR A 52 2.734 3.172 -5.697 1.00 0.00 H new ATOM 0 HA TYR A 52 1.585 2.600 -3.087 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.675 0.448 -3.748 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.032 1.662 -4.796 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.292 2.074 -7.079 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.619 -1.450 -4.713 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.141 0.849 -9.025 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.465 -2.681 -6.659 1.00 0.00 H new ATOM 0 HH TYR A 52 3.011 -2.605 -8.799 1.00 0.00 H new ATOM 811 N GLY A 53 3.251 0.554 -2.907 1.00 0.00 N ATOM 812 CA GLY A 53 4.425 -0.219 -2.614 1.00 0.00 C ATOM 813 C GLY A 53 4.096 -1.376 -1.703 1.00 0.00 C ATOM 814 O GLY A 53 3.062 -1.363 -1.033 1.00 0.00 O ATOM 0 H GLY A 53 2.438 0.318 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.859 -0.593 -3.541 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.176 0.417 -2.144 1.00 0.00 H new ATOM 818 N PHE A 54 4.946 -2.388 -1.686 1.00 0.00 N ATOM 819 CA PHE A 54 4.698 -3.560 -0.858 1.00 0.00 C ATOM 820 C PHE A 54 5.364 -3.405 0.502 1.00 0.00 C ATOM 821 O PHE A 54 6.440 -2.817 0.606 1.00 0.00 O ATOM 822 CB PHE A 54 5.196 -4.825 -1.557 1.00 0.00 C ATOM 823 CG PHE A 54 4.512 -5.110 -2.869 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.446 -4.333 -3.305 1.00 0.00 C ATOM 825 CD2 PHE A 54 4.940 -6.152 -3.667 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.826 -4.590 -4.509 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.326 -6.415 -4.873 1.00 0.00 C ATOM 828 CZ PHE A 54 3.266 -5.633 -5.296 1.00 0.00 C ATOM 0 H PHE A 54 5.808 -2.424 -2.231 1.00 0.00 H new ATOM 0 HA PHE A 54 3.623 -3.651 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.268 -4.734 -1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.052 -5.676 -0.891 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.098 -3.515 -2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 54 5.765 -6.768 -3.343 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.999 -3.977 -4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.673 -7.232 -5.488 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.784 -5.839 -6.240 1.00 0.00 H new ATOM 838 N CYS A 55 4.720 -3.929 1.540 1.00 0.00 N ATOM 839 CA CYS A 55 5.259 -3.844 2.895 1.00 0.00 C ATOM 840 C CYS A 55 6.498 -4.730 3.066 1.00 0.00 C ATOM 841 O CYS A 55 7.568 -4.231 3.417 1.00 0.00 O ATOM 842 CB CYS A 55 4.198 -4.206 3.943 1.00 0.00 C ATOM 843 SG CYS A 55 3.310 -2.785 4.657 1.00 0.00 S ATOM 0 H CYS A 55 3.826 -4.416 1.470 1.00 0.00 H new ATOM 0 HA CYS A 55 5.558 -2.808 3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.471 -4.878 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.679 -4.758 4.750 1.00 0.00 H new