USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot -173:sc= 0.872 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.0714 USER MOD Set 2.1: A 2 SER OG : rot 42:sc= 0.969 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -139:sc= 1.41 (180deg=-2.05) USER MOD Single : A 6 ASN : amide:sc= -2.12 X(o=-2.1,f=-2.1) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00704 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.737 F(o=-1.4,f=-0.74) USER MOD Single : A 13 TYR OH : rot 146:sc= -5.99! USER MOD Single : A 14 ASN :FLIP amide:sc= -1.06 F(o=-2!,f=-1.1) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -62:sc= 0.094 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -67:sc= -6.74! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.673 3.087 -3.709 1.00 0.00 N ATOM 26 CA SER A 2 -3.459 3.137 -2.916 1.00 0.00 C ATOM 27 C SER A 2 -2.240 3.352 -3.798 1.00 0.00 C ATOM 28 O SER A 2 -2.341 3.374 -5.025 1.00 0.00 O ATOM 29 CB SER A 2 -3.305 1.862 -2.094 1.00 0.00 C ATOM 30 OG SER A 2 -3.386 2.138 -0.707 1.00 0.00 O ATOM 0 HA SER A 2 -3.536 3.984 -2.234 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.082 1.150 -2.372 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.347 1.393 -2.320 1.00 0.00 H new ATOM 0 HG SER A 2 -4.106 2.783 -0.543 1.00 0.00 H new ATOM 36 N CYS A 3 -1.090 3.523 -3.163 1.00 0.00 N ATOM 37 CA CYS A 3 0.152 3.753 -3.892 1.00 0.00 C ATOM 38 C CYS A 3 1.314 2.947 -3.303 1.00 0.00 C ATOM 39 O CYS A 3 1.871 3.316 -2.275 1.00 0.00 O ATOM 40 CB CYS A 3 0.496 5.246 -3.874 1.00 0.00 C ATOM 41 SG CYS A 3 1.172 5.882 -5.444 1.00 0.00 S ATOM 0 H CYS A 3 -0.989 3.507 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 3 0.001 3.420 -4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.402 5.810 -3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.219 5.430 -3.080 1.00 0.00 H new ATOM 46 N CYS A 4 1.686 1.856 -3.973 1.00 0.00 N ATOM 47 CA CYS A 4 2.795 1.010 -3.516 1.00 0.00 C ATOM 48 C CYS A 4 3.751 0.720 -4.658 1.00 0.00 C ATOM 49 O CYS A 4 3.327 0.534 -5.797 1.00 0.00 O ATOM 50 CB CYS A 4 2.281 -0.311 -2.970 1.00 0.00 C ATOM 51 SG CYS A 4 3.525 -1.303 -2.076 1.00 0.00 S ATOM 0 H CYS A 4 1.239 1.536 -4.832 1.00 0.00 H new ATOM 0 HA CYS A 4 3.315 1.553 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.446 -0.111 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.890 -0.903 -3.798 1.00 0.00 H new ATOM 56 N PRO A 5 5.061 0.689 -4.374 1.00 0.00 N ATOM 57 CA PRO A 5 6.079 0.438 -5.376 1.00 0.00 C ATOM 58 C PRO A 5 5.677 -0.592 -6.430 1.00 0.00 C ATOM 59 O PRO A 5 5.504 -0.251 -7.600 1.00 0.00 O ATOM 60 CB PRO A 5 7.287 -0.055 -4.560 1.00 0.00 C ATOM 61 CG PRO A 5 6.880 0.028 -3.118 1.00 0.00 C ATOM 62 CD PRO A 5 5.674 0.920 -3.065 1.00 0.00 C ATOM 0 HA PRO A 5 6.276 1.338 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.550 -1.077 -4.832 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.165 0.562 -4.753 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.648 -0.961 -2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.689 0.433 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.004 0.651 -2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.947 1.966 -2.922 1.00 0.00 H new ATOM 70 N ASN A 6 5.537 -1.849 -6.023 1.00 0.00 N ATOM 71 CA ASN A 6 5.168 -2.905 -6.960 1.00 0.00 C ATOM 72 C ASN A 6 4.498 -4.079 -6.253 1.00 0.00 C ATOM 73 O ASN A 6 4.267 -4.043 -5.045 1.00 0.00 O ATOM 74 CB ASN A 6 6.404 -3.397 -7.717 1.00 0.00 C ATOM 75 CG ASN A 6 7.114 -2.279 -8.455 1.00 0.00 C ATOM 76 OD1 ASN A 6 6.691 -1.864 -9.533 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.202 -1.785 -7.876 1.00 0.00 N ATOM 0 H ASN A 6 5.672 -2.160 -5.061 1.00 0.00 H new ATOM 0 HA ASN A 6 4.452 -2.482 -7.664 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.096 -3.861 -7.014 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.108 -4.167 -8.429 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.722 -1.032 -8.326 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.518 -2.159 -6.981 1.00 0.00 H new ATOM 84 N THR A 7 4.192 -5.121 -7.025 1.00 0.00 N ATOM 85 CA THR A 7 3.545 -6.317 -6.492 1.00 0.00 C ATOM 86 C THR A 7 4.228 -6.796 -5.215 1.00 0.00 C ATOM 87 O THR A 7 3.566 -7.241 -4.279 1.00 0.00 O ATOM 88 CB THR A 7 3.552 -7.435 -7.536 1.00 0.00 C ATOM 89 OG1 THR A 7 4.848 -7.996 -7.663 1.00 0.00 O ATOM 90 CG2 THR A 7 3.113 -6.978 -8.910 1.00 0.00 C ATOM 0 H THR A 7 4.383 -5.160 -8.026 1.00 0.00 H new ATOM 0 HA THR A 7 2.515 -6.057 -6.250 1.00 0.00 H new ATOM 0 HB THR A 7 2.836 -8.172 -7.172 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.831 -8.710 -8.334 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.142 -7.821 -9.600 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.097 -6.588 -8.856 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.784 -6.196 -9.265 1.00 0.00 H new ATOM 98 N THR A 8 5.554 -6.697 -5.178 1.00 0.00 N ATOM 99 CA THR A 8 6.312 -7.118 -4.004 1.00 0.00 C ATOM 100 C THR A 8 5.802 -6.405 -2.759 1.00 0.00 C ATOM 101 O THR A 8 5.625 -7.018 -1.709 1.00 0.00 O ATOM 102 CB THR A 8 7.801 -6.832 -4.193 1.00 0.00 C ATOM 103 OG1 THR A 8 7.995 -5.722 -5.052 1.00 0.00 O ATOM 104 CG2 THR A 8 8.566 -8.003 -4.771 1.00 0.00 C ATOM 0 H THR A 8 6.123 -6.332 -5.942 1.00 0.00 H new ATOM 0 HA THR A 8 6.175 -8.192 -3.878 1.00 0.00 H new ATOM 0 HB THR A 8 8.185 -6.627 -3.194 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.955 -5.555 -5.158 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.617 -7.733 -4.880 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.479 -8.860 -4.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.155 -8.260 -5.747 1.00 0.00 H new ATOM 112 N GLY A 9 5.547 -5.109 -2.897 1.00 0.00 N ATOM 113 CA GLY A 9 5.034 -4.333 -1.785 1.00 0.00 C ATOM 114 C GLY A 9 3.533 -4.461 -1.698 1.00 0.00 C ATOM 115 O GLY A 9 2.958 -4.523 -0.607 1.00 0.00 O ATOM 0 H GLY A 9 5.687 -4.582 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.488 -4.675 -0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.309 -3.285 -1.908 1.00 0.00 H new ATOM 119 N ARG A 10 2.902 -4.535 -2.866 1.00 0.00 N ATOM 120 CA ARG A 10 1.463 -4.694 -2.951 1.00 0.00 C ATOM 121 C ARG A 10 1.038 -5.914 -2.159 1.00 0.00 C ATOM 122 O ARG A 10 0.001 -5.920 -1.508 1.00 0.00 O ATOM 123 CB ARG A 10 1.035 -4.859 -4.405 1.00 0.00 C ATOM 124 CG ARG A 10 -0.068 -3.908 -4.807 1.00 0.00 C ATOM 125 CD ARG A 10 0.502 -2.613 -5.342 1.00 0.00 C ATOM 126 NE ARG A 10 0.256 -2.477 -6.766 1.00 0.00 N ATOM 127 CZ ARG A 10 1.090 -1.889 -7.620 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.225 -1.348 -7.193 1.00 0.00 N ATOM 129 NH2 ARG A 10 0.786 -1.833 -8.910 1.00 0.00 N ATOM 0 H ARG A 10 3.373 -4.487 -3.770 1.00 0.00 H new ATOM 0 HA ARG A 10 0.986 -3.805 -2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.898 -4.701 -5.052 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.700 -5.884 -4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.696 -4.374 -5.566 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.706 -3.701 -3.948 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.057 -1.771 -4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.575 -2.579 -5.151 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.615 -2.858 -7.137 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.464 -1.381 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.857 -0.900 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.086 -2.240 -9.247 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.425 -1.382 -9.565 1.00 0.00 H new ATOM 143 N ASN A 11 1.863 -6.950 -2.230 1.00 0.00 N ATOM 144 CA ASN A 11 1.601 -8.194 -1.538 1.00 0.00 C ATOM 145 C ASN A 11 1.503 -7.990 -0.036 1.00 0.00 C ATOM 146 O ASN A 11 0.521 -8.391 0.576 1.00 0.00 O ATOM 147 CB ASN A 11 2.706 -9.196 -1.859 1.00 0.00 C ATOM 148 CG ASN A 11 2.535 -9.834 -3.225 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.598 -9.819 -4.020 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.461 -10.332 -3.561 1.00 0.00 N flip ATOM 0 H ASN A 11 2.729 -6.947 -2.769 1.00 0.00 H new ATOM 0 HA ASN A 11 0.641 -8.579 -1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.672 -8.693 -1.815 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.718 -9.975 -1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.670 -10.321 -2.917 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.362 -10.756 -4.483 1.00 0.00 H new ATOM 157 N ILE A 12 2.521 -7.382 0.559 1.00 0.00 N ATOM 158 CA ILE A 12 2.517 -7.161 1.997 1.00 0.00 C ATOM 159 C ILE A 12 1.366 -6.270 2.430 1.00 0.00 C ATOM 160 O ILE A 12 0.645 -6.602 3.366 1.00 0.00 O ATOM 161 CB ILE A 12 3.845 -6.553 2.494 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.995 -7.521 2.239 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.763 -6.207 3.975 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.723 -7.246 0.947 1.00 0.00 C ATOM 0 H ILE A 12 3.350 -7.037 0.075 1.00 0.00 H new ATOM 0 HA ILE A 12 2.392 -8.145 2.449 1.00 0.00 H new ATOM 0 HB ILE A 12 4.029 -5.633 1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.702 -7.463 3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.608 -8.540 2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.711 -5.780 4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.964 -5.483 4.136 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.555 -7.110 4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.530 -7.968 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.028 -7.332 0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.138 -6.239 0.971 1.00 0.00 H new ATOM 176 N TYR A 13 1.198 -5.140 1.763 1.00 0.00 N ATOM 177 CA TYR A 13 0.134 -4.227 2.117 1.00 0.00 C ATOM 178 C TYR A 13 -1.232 -4.843 1.845 1.00 0.00 C ATOM 179 O TYR A 13 -2.172 -4.659 2.623 1.00 0.00 O ATOM 180 CB TYR A 13 0.300 -2.919 1.356 1.00 0.00 C ATOM 181 CG TYR A 13 -0.147 -1.715 2.149 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.458 -1.602 2.593 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.745 -0.700 2.468 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.867 -0.511 3.332 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.342 0.395 3.205 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.964 0.485 3.635 1.00 0.00 C ATOM 187 OH TYR A 13 -1.368 1.572 4.372 1.00 0.00 O ATOM 0 H TYR A 13 1.780 -4.839 0.982 1.00 0.00 H new ATOM 0 HA TYR A 13 0.194 -4.022 3.186 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.347 -2.796 1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.271 -2.969 0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.168 -2.380 2.356 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.770 -0.768 2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.890 -0.438 3.671 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.047 1.178 3.444 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.629 1.875 4.941 1.00 0.00 H new ATOM 197 N ASN A 14 -1.339 -5.583 0.747 1.00 0.00 N ATOM 198 CA ASN A 14 -2.588 -6.223 0.387 1.00 0.00 C ATOM 199 C ASN A 14 -2.935 -7.339 1.371 1.00 0.00 C ATOM 200 O ASN A 14 -4.048 -7.376 1.901 1.00 0.00 O ATOM 201 CB ASN A 14 -2.508 -6.772 -1.034 1.00 0.00 C ATOM 202 CG ASN A 14 -2.805 -5.714 -2.086 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.080 -4.595 -2.042 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.678 -5.900 -2.934 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.573 -5.751 0.094 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.380 -5.476 0.432 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.513 -7.181 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.214 -7.595 -1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.211 -6.769 -2.935 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.868 -5.185 -3.636 1.00 0.00 H new ATOM 211 N THR A 15 -1.990 -8.248 1.631 1.00 0.00 N ATOM 212 CA THR A 15 -2.260 -9.334 2.569 1.00 0.00 C ATOM 213 C THR A 15 -2.375 -8.792 3.982 1.00 0.00 C ATOM 214 O THR A 15 -3.249 -9.200 4.745 1.00 0.00 O ATOM 215 CB THR A 15 -1.195 -10.427 2.501 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.410 -11.394 3.514 1.00 0.00 O ATOM 217 CG2 THR A 15 0.219 -9.917 2.656 1.00 0.00 C ATOM 0 H THR A 15 -1.058 -8.253 1.217 1.00 0.00 H new ATOM 0 HA THR A 15 -3.209 -9.787 2.282 1.00 0.00 H new ATOM 0 HB THR A 15 -1.295 -10.856 1.504 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.720 -12.088 3.456 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.916 -10.753 2.596 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.438 -9.205 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.324 -9.425 3.623 1.00 0.00 H new ATOM 225 N CYS A 16 -1.510 -7.843 4.322 1.00 0.00 N ATOM 226 CA CYS A 16 -1.551 -7.228 5.637 1.00 0.00 C ATOM 227 C CYS A 16 -2.972 -6.750 5.912 1.00 0.00 C ATOM 228 O CYS A 16 -3.593 -7.137 6.903 1.00 0.00 O ATOM 229 CB CYS A 16 -0.564 -6.059 5.693 1.00 0.00 C ATOM 230 SG CYS A 16 -0.856 -4.869 7.039 1.00 0.00 S ATOM 0 H CYS A 16 -0.778 -7.487 3.708 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.264 -7.952 6.400 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.445 -6.459 5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.601 -5.526 4.743 1.00 0.00 H new ATOM 235 N ARG A 17 -3.488 -5.933 4.999 1.00 0.00 N ATOM 236 CA ARG A 17 -4.845 -5.427 5.115 1.00 0.00 C ATOM 237 C ARG A 17 -5.836 -6.585 5.113 1.00 0.00 C ATOM 238 O ARG A 17 -6.858 -6.545 5.797 1.00 0.00 O ATOM 239 CB ARG A 17 -5.154 -4.475 3.959 1.00 0.00 C ATOM 240 CG ARG A 17 -5.115 -3.007 4.352 1.00 0.00 C ATOM 241 CD ARG A 17 -6.486 -2.506 4.772 1.00 0.00 C ATOM 242 NE ARG A 17 -7.171 -1.809 3.686 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.204 -0.989 3.867 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.674 -0.761 5.086 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.770 -0.396 2.824 1.00 0.00 N ATOM 0 H ARG A 17 -2.985 -5.609 4.173 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.937 -4.882 6.055 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.437 -4.647 3.156 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.141 -4.710 3.560 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.409 -2.867 5.171 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.751 -2.414 3.513 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.094 -3.348 5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.381 -1.835 5.624 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.838 -1.959 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.244 -1.215 5.892 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.466 -0.132 5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.414 -0.568 1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.562 0.232 2.962 1.00 0.00 H new ATOM 259 N LEU A 18 -5.517 -7.625 4.342 1.00 0.00 N ATOM 260 CA LEU A 18 -6.370 -8.796 4.255 1.00 0.00 C ATOM 261 C LEU A 18 -6.487 -9.472 5.618 1.00 0.00 C ATOM 262 O LEU A 18 -7.456 -10.181 5.892 1.00 0.00 O ATOM 263 CB LEU A 18 -5.821 -9.764 3.186 1.00 0.00 C ATOM 264 CG LEU A 18 -5.226 -11.076 3.703 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.315 -11.990 4.252 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.448 -11.783 2.599 1.00 0.00 C ATOM 0 H LEU A 18 -4.673 -7.674 3.771 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.372 -8.491 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.628 -10.003 2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.054 -9.242 2.613 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.540 -10.837 4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.866 -12.915 4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.828 -11.491 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.031 -12.218 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.032 -12.714 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.116 -12.002 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.638 -11.139 2.255 1.00 0.00 H new ATOM 278 N GLY A 19 -5.499 -9.237 6.474 1.00 0.00 N ATOM 279 CA GLY A 19 -5.515 -9.821 7.795 1.00 0.00 C ATOM 280 C GLY A 19 -5.796 -8.795 8.873 1.00 0.00 C ATOM 281 O GLY A 19 -5.480 -9.011 10.042 1.00 0.00 O ATOM 0 H GLY A 19 -4.688 -8.652 6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.273 -10.604 7.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.554 -10.297 7.991 1.00 0.00 H new ATOM 285 N GLY A 20 -6.386 -7.670 8.478 1.00 0.00 N ATOM 286 CA GLY A 20 -6.688 -6.626 9.435 1.00 0.00 C ATOM 287 C GLY A 20 -5.433 -5.988 9.992 1.00 0.00 C ATOM 288 O GLY A 20 -5.182 -6.035 11.196 1.00 0.00 O ATOM 0 H GLY A 20 -6.658 -7.466 7.517 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.302 -5.862 8.957 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.277 -7.042 10.252 1.00 0.00 H new ATOM 292 N GLY A 21 -4.646 -5.389 9.108 1.00 0.00 N ATOM 293 CA GLY A 21 -3.420 -4.744 9.513 1.00 0.00 C ATOM 294 C GLY A 21 -3.406 -3.279 9.143 1.00 0.00 C ATOM 295 O GLY A 21 -3.558 -2.921 7.975 1.00 0.00 O ATOM 0 H GLY A 21 -4.841 -5.340 8.108 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.294 -4.848 10.591 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.574 -5.245 9.043 1.00 0.00 H new ATOM 299 N SER A 22 -3.234 -2.437 10.149 1.00 0.00 N ATOM 300 CA SER A 22 -3.207 -0.985 9.964 1.00 0.00 C ATOM 301 C SER A 22 -2.458 -0.593 8.699 1.00 0.00 C ATOM 302 O SER A 22 -1.584 -1.317 8.225 1.00 0.00 O ATOM 303 CB SER A 22 -2.567 -0.301 11.172 1.00 0.00 C ATOM 304 OG SER A 22 -2.465 -1.191 12.271 1.00 0.00 O ATOM 0 H SER A 22 -3.109 -2.734 11.117 1.00 0.00 H new ATOM 0 HA SER A 22 -4.241 -0.653 9.865 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.576 0.064 10.903 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.160 0.568 11.458 1.00 0.00 H new ATOM 0 HG SER A 22 -3.362 -1.475 12.547 1.00 0.00 H new ATOM 310 N ARG A 23 -2.819 0.561 8.160 1.00 0.00 N ATOM 311 CA ARG A 23 -2.199 1.071 6.947 1.00 0.00 C ATOM 312 C ARG A 23 -0.701 1.264 7.149 1.00 0.00 C ATOM 313 O ARG A 23 0.105 0.940 6.278 1.00 0.00 O ATOM 314 CB ARG A 23 -2.877 2.390 6.536 1.00 0.00 C ATOM 315 CG ARG A 23 -1.933 3.580 6.412 1.00 0.00 C ATOM 316 CD ARG A 23 -2.681 4.845 6.020 1.00 0.00 C ATOM 317 NE ARG A 23 -1.788 5.857 5.459 1.00 0.00 N ATOM 318 CZ ARG A 23 -2.124 7.135 5.301 1.00 0.00 C ATOM 319 NH1 ARG A 23 -3.329 7.562 5.660 1.00 0.00 N ATOM 320 NH2 ARG A 23 -1.253 7.990 4.782 1.00 0.00 N ATOM 0 H ARG A 23 -3.543 1.166 8.547 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.332 0.345 6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.380 2.242 5.580 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.648 2.630 7.268 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.419 3.739 7.360 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.168 3.363 5.667 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.453 4.599 5.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.187 5.253 6.895 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.853 5.567 5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.003 6.909 6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.580 8.543 5.536 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.326 7.668 4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.510 8.970 4.661 1.00 0.00 H new ATOM 334 N GLU A 24 -0.349 1.808 8.300 1.00 0.00 N ATOM 335 CA GLU A 24 1.045 2.069 8.636 1.00 0.00 C ATOM 336 C GLU A 24 1.815 0.783 8.912 1.00 0.00 C ATOM 337 O GLU A 24 3.003 0.687 8.601 1.00 0.00 O ATOM 338 CB GLU A 24 1.128 3.008 9.839 1.00 0.00 C ATOM 339 CG GLU A 24 -0.015 4.009 9.900 1.00 0.00 C ATOM 340 CD GLU A 24 0.293 5.199 10.788 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.668 4.985 11.960 1.00 0.00 O ATOM 342 OE2 GLU A 24 0.162 6.346 10.310 1.00 0.00 O ATOM 0 H GLU A 24 -1.013 2.081 9.025 1.00 0.00 H new ATOM 0 HA GLU A 24 1.509 2.547 7.773 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.132 2.416 10.754 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.074 3.549 9.805 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.238 4.361 8.893 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.911 3.509 10.268 1.00 0.00 H new ATOM 349 N ARG A 25 1.144 -0.200 9.500 1.00 0.00 N ATOM 350 CA ARG A 25 1.786 -1.470 9.813 1.00 0.00 C ATOM 351 C ARG A 25 2.399 -2.082 8.563 1.00 0.00 C ATOM 352 O ARG A 25 3.580 -2.434 8.541 1.00 0.00 O ATOM 353 CB ARG A 25 0.776 -2.440 10.430 1.00 0.00 C ATOM 354 CG ARG A 25 1.421 -3.619 11.140 1.00 0.00 C ATOM 355 CD ARG A 25 0.584 -4.881 10.997 1.00 0.00 C ATOM 356 NE ARG A 25 0.822 -5.822 12.089 1.00 0.00 N ATOM 357 CZ ARG A 25 0.324 -7.056 12.125 1.00 0.00 C ATOM 358 NH1 ARG A 25 -0.438 -7.500 11.135 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.589 -7.846 13.156 1.00 0.00 N ATOM 0 H ARG A 25 0.162 -0.143 9.768 1.00 0.00 H new ATOM 0 HA ARG A 25 2.581 -1.282 10.535 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.150 -1.898 11.139 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.118 -2.814 9.646 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.416 -3.792 10.730 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.549 -3.383 12.197 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.473 -4.614 10.972 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.814 -5.363 10.047 1.00 0.00 H new ATOM 0 HE ARG A 25 1.403 -5.516 12.869 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.645 -6.895 10.340 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.817 -8.446 11.168 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.174 -7.508 13.920 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.208 -8.792 13.185 1.00 0.00 H new ATOM 373 N CYS A 26 1.591 -2.195 7.518 1.00 0.00 N ATOM 374 CA CYS A 26 2.054 -2.754 6.253 1.00 0.00 C ATOM 375 C CYS A 26 3.009 -1.790 5.560 1.00 0.00 C ATOM 376 O CYS A 26 4.005 -2.204 4.965 1.00 0.00 O ATOM 377 CB CYS A 26 0.887 -3.095 5.313 1.00 0.00 C ATOM 378 SG CYS A 26 -0.766 -3.083 6.084 1.00 0.00 S ATOM 0 H CYS A 26 0.612 -1.908 7.520 1.00 0.00 H new ATOM 0 HA CYS A 26 2.579 -3.680 6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.889 -2.385 4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.063 -4.082 4.886 1.00 0.00 H new ATOM 383 N ALA A 27 2.698 -0.498 5.638 1.00 0.00 N ATOM 384 CA ALA A 27 3.530 0.521 5.015 1.00 0.00 C ATOM 385 C ALA A 27 4.949 0.479 5.571 1.00 0.00 C ATOM 386 O ALA A 27 5.920 0.632 4.832 1.00 0.00 O ATOM 387 CB ALA A 27 2.916 1.900 5.215 1.00 0.00 C ATOM 0 H ALA A 27 1.878 -0.136 6.125 1.00 0.00 H new ATOM 0 HA ALA A 27 3.581 0.315 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.549 2.652 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.924 1.926 4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.834 2.111 6.281 1.00 0.00 H new ATOM 393 N SER A 28 5.061 0.261 6.877 1.00 0.00 N ATOM 394 CA SER A 28 6.361 0.188 7.527 1.00 0.00 C ATOM 395 C SER A 28 7.096 -1.081 7.112 1.00 0.00 C ATOM 396 O SER A 28 8.325 -1.108 7.050 1.00 0.00 O ATOM 397 CB SER A 28 6.199 0.227 9.048 1.00 0.00 C ATOM 398 OG SER A 28 7.452 0.096 9.697 1.00 0.00 O ATOM 0 H SER A 28 4.267 0.132 7.504 1.00 0.00 H new ATOM 0 HA SER A 28 6.950 1.050 7.214 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.729 1.165 9.343 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.535 -0.576 9.367 1.00 0.00 H new ATOM 0 HG SER A 28 7.322 0.125 10.668 1.00 0.00 H new ATOM 404 N LEU A 29 6.331 -2.132 6.829 1.00 0.00 N ATOM 405 CA LEU A 29 6.904 -3.409 6.419 1.00 0.00 C ATOM 406 C LEU A 29 7.507 -3.317 5.021 1.00 0.00 C ATOM 407 O LEU A 29 8.701 -3.552 4.835 1.00 0.00 O ATOM 408 CB LEU A 29 5.834 -4.504 6.456 1.00 0.00 C ATOM 409 CG LEU A 29 6.304 -5.849 7.012 1.00 0.00 C ATOM 410 CD1 LEU A 29 5.116 -6.678 7.476 1.00 0.00 C ATOM 411 CD2 LEU A 29 7.109 -6.605 5.966 1.00 0.00 C ATOM 0 H LEU A 29 5.312 -2.124 6.876 1.00 0.00 H new ATOM 0 HA LEU A 29 7.701 -3.662 7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.996 -4.152 7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.458 -4.658 5.445 1.00 0.00 H new ATOM 0 HG LEU A 29 6.948 -5.662 7.871 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.469 -7.632 7.869 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.580 -6.140 8.258 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.447 -6.857 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.436 -7.560 6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.489 -6.782 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.981 -6.015 5.682 1.00 0.00 H new ATOM 423 N SER A 30 6.676 -2.978 4.040 1.00 0.00 N ATOM 424 CA SER A 30 7.133 -2.860 2.660 1.00 0.00 C ATOM 425 C SER A 30 7.645 -1.451 2.374 1.00 0.00 C ATOM 426 O SER A 30 8.832 -1.256 2.114 1.00 0.00 O ATOM 427 CB SER A 30 6.006 -3.226 1.692 1.00 0.00 C ATOM 428 OG SER A 30 6.129 -4.567 1.253 1.00 0.00 O ATOM 0 H SER A 30 5.684 -2.781 4.175 1.00 0.00 H new ATOM 0 HA SER A 30 7.958 -3.557 2.514 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.042 -3.087 2.181 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.027 -2.555 0.833 1.00 0.00 H new ATOM 0 HG SER A 30 6.931 -4.657 0.698 1.00 0.00 H new ATOM 434 N GLY A 31 6.749 -0.470 2.430 1.00 0.00 N ATOM 435 CA GLY A 31 7.145 0.904 2.182 1.00 0.00 C ATOM 436 C GLY A 31 6.299 1.591 1.125 1.00 0.00 C ATOM 437 O GLY A 31 6.791 2.446 0.389 1.00 0.00 O ATOM 0 H GLY A 31 5.760 -0.601 2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.079 1.467 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.189 0.923 1.871 1.00 0.00 H new ATOM 441 N CYS A 32 5.025 1.223 1.049 1.00 0.00 N ATOM 442 CA CYS A 32 4.118 1.815 0.078 1.00 0.00 C ATOM 443 C CYS A 32 3.704 3.224 0.510 1.00 0.00 C ATOM 444 O CYS A 32 4.436 3.900 1.235 1.00 0.00 O ATOM 445 CB CYS A 32 2.881 0.927 -0.093 1.00 0.00 C ATOM 446 SG CYS A 32 3.225 -0.863 -0.115 1.00 0.00 S ATOM 0 H CYS A 32 4.599 0.517 1.649 1.00 0.00 H new ATOM 0 HA CYS A 32 4.636 1.890 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.184 1.139 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.381 1.199 -1.023 1.00 0.00 H new ATOM 451 N LYS A 33 2.534 3.662 0.055 1.00 0.00 N ATOM 452 CA LYS A 33 2.023 4.983 0.379 1.00 0.00 C ATOM 453 C LYS A 33 0.516 5.042 0.140 1.00 0.00 C ATOM 454 O LYS A 33 0.025 4.587 -0.893 1.00 0.00 O ATOM 455 CB LYS A 33 2.733 6.041 -0.468 1.00 0.00 C ATOM 456 CG LYS A 33 3.469 7.085 0.352 1.00 0.00 C ATOM 457 CD LYS A 33 2.512 7.884 1.220 1.00 0.00 C ATOM 458 CE LYS A 33 1.463 8.599 0.382 1.00 0.00 C ATOM 459 NZ LYS A 33 1.397 10.053 0.696 1.00 0.00 N ATOM 0 H LYS A 33 1.919 3.112 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 33 2.216 5.185 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.442 5.547 -1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.999 6.540 -1.101 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.213 6.597 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.008 7.759 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.020 7.218 1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.072 8.614 1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.691 8.466 -0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.488 8.145 0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.670 10.503 0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.154 10.181 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.320 10.492 0.505 1.00 0.00 H new ATOM 473 N ILE A 34 -0.215 5.594 1.103 1.00 0.00 N ATOM 474 CA ILE A 34 -1.663 5.699 0.989 1.00 0.00 C ATOM 475 C ILE A 34 -2.089 7.102 0.575 1.00 0.00 C ATOM 476 O ILE A 34 -1.645 8.094 1.152 1.00 0.00 O ATOM 477 CB ILE A 34 -2.363 5.326 2.311 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.690 4.107 2.951 1.00 0.00 C ATOM 479 CG2 ILE A 34 -3.840 5.054 2.069 1.00 0.00 C ATOM 480 CD1 ILE A 34 -1.534 2.927 2.012 1.00 0.00 C ATOM 0 H ILE A 34 0.171 5.974 1.967 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.966 4.993 0.216 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.274 6.167 2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.706 4.399 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.274 3.795 3.817 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.321 4.792 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.311 5.946 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.947 4.229 1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.050 2.105 2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.516 2.607 1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.924 3.220 1.158 1.00 0.00 H new ATOM 492 N ILE A 35 -2.947 7.172 -0.434 1.00 0.00 N ATOM 493 CA ILE A 35 -3.434 8.452 -0.940 1.00 0.00 C ATOM 494 C ILE A 35 -4.920 8.632 -0.643 1.00 0.00 C ATOM 495 O ILE A 35 -5.529 7.814 0.047 1.00 0.00 O ATOM 496 CB ILE A 35 -3.205 8.588 -2.463 1.00 0.00 C ATOM 497 CG1 ILE A 35 -2.171 7.568 -2.949 1.00 0.00 C ATOM 498 CG2 ILE A 35 -2.758 10.002 -2.806 1.00 0.00 C ATOM 499 CD1 ILE A 35 -1.995 7.555 -4.450 1.00 0.00 C ATOM 0 H ILE A 35 -3.322 6.357 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.865 9.227 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.148 8.387 -2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.211 7.785 -2.481 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.470 6.574 -2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.601 10.083 -3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.526 10.711 -2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.827 10.226 -2.285 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.248 6.809 -4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.944 7.308 -4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.666 8.538 -4.786 1.00 0.00 H new ATOM 511 N SER A 36 -5.497 9.708 -1.169 1.00 0.00 N ATOM 512 CA SER A 36 -6.911 9.997 -0.960 1.00 0.00 C ATOM 513 C SER A 36 -7.577 10.497 -2.239 1.00 0.00 C ATOM 514 O SER A 36 -8.779 10.314 -2.436 1.00 0.00 O ATOM 515 CB SER A 36 -7.082 11.031 0.154 1.00 0.00 C ATOM 516 OG SER A 36 -6.370 12.221 -0.140 1.00 0.00 O ATOM 0 H SER A 36 -5.007 10.394 -1.743 1.00 0.00 H new ATOM 0 HA SER A 36 -7.398 9.067 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.140 11.259 0.283 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.728 10.615 1.097 1.00 0.00 H new ATOM 0 HG SER A 36 -6.497 12.866 0.587 1.00 0.00 H new ATOM 522 N ALA A 37 -6.793 11.129 -3.102 1.00 0.00 N ATOM 523 CA ALA A 37 -7.308 11.657 -4.360 1.00 0.00 C ATOM 524 C ALA A 37 -7.143 10.653 -5.499 1.00 0.00 C ATOM 525 O ALA A 37 -7.212 11.018 -6.672 1.00 0.00 O ATOM 526 CB ALA A 37 -6.610 12.964 -4.705 1.00 0.00 C ATOM 0 H ALA A 37 -5.797 11.289 -2.954 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.374 11.843 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.003 13.349 -5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.788 13.692 -3.913 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.539 12.789 -4.803 1.00 0.00 H new ATOM 532 N SER A 38 -6.929 9.386 -5.148 1.00 0.00 N ATOM 533 CA SER A 38 -6.760 8.331 -6.143 1.00 0.00 C ATOM 534 C SER A 38 -5.436 8.483 -6.890 1.00 0.00 C ATOM 535 O SER A 38 -4.563 7.620 -6.802 1.00 0.00 O ATOM 536 CB SER A 38 -7.926 8.339 -7.138 1.00 0.00 C ATOM 537 OG SER A 38 -8.593 7.087 -7.150 1.00 0.00 O ATOM 0 H SER A 38 -6.869 9.066 -4.181 1.00 0.00 H new ATOM 0 HA SER A 38 -6.749 7.377 -5.616 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.630 9.128 -6.872 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.555 8.567 -8.137 1.00 0.00 H new ATOM 0 HG SER A 38 -9.334 7.117 -7.791 1.00 0.00 H new ATOM 543 N THR A 39 -5.295 9.582 -7.627 1.00 0.00 N ATOM 544 CA THR A 39 -4.078 9.845 -8.392 1.00 0.00 C ATOM 545 C THR A 39 -2.831 9.607 -7.544 1.00 0.00 C ATOM 546 O THR A 39 -2.753 10.050 -6.399 1.00 0.00 O ATOM 547 CB THR A 39 -4.081 11.281 -8.919 1.00 0.00 C ATOM 548 OG1 THR A 39 -2.795 11.647 -9.386 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.501 12.299 -7.880 1.00 0.00 C ATOM 0 H THR A 39 -6.009 10.306 -7.711 1.00 0.00 H new ATOM 0 HA THR A 39 -4.057 9.154 -9.234 1.00 0.00 H new ATOM 0 HB THR A 39 -4.811 11.290 -9.728 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.818 12.568 -9.720 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.481 13.296 -8.319 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.511 12.073 -7.537 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.814 12.261 -7.035 1.00 0.00 H new ATOM 557 N CYS A 40 -1.859 8.901 -8.114 1.00 0.00 N ATOM 558 CA CYS A 40 -0.620 8.601 -7.409 1.00 0.00 C ATOM 559 C CYS A 40 0.422 9.694 -7.640 1.00 0.00 C ATOM 560 O CYS A 40 0.687 10.077 -8.778 1.00 0.00 O ATOM 561 CB CYS A 40 -0.067 7.246 -7.856 1.00 0.00 C ATOM 562 SG CYS A 40 -0.422 5.881 -6.701 1.00 0.00 S ATOM 0 H CYS A 40 -1.907 8.527 -9.062 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.842 8.560 -6.343 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.484 6.999 -8.832 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.012 7.330 -7.982 1.00 0.00 H new ATOM 567 N PRO A 41 1.031 10.212 -6.556 1.00 0.00 N ATOM 568 CA PRO A 41 2.049 11.264 -6.651 1.00 0.00 C ATOM 569 C PRO A 41 3.249 10.833 -7.485 1.00 0.00 C ATOM 570 O PRO A 41 3.485 11.362 -8.573 1.00 0.00 O ATOM 571 CB PRO A 41 2.470 11.506 -5.195 1.00 0.00 C ATOM 572 CG PRO A 41 1.998 10.309 -4.440 1.00 0.00 C ATOM 573 CD PRO A 41 0.778 9.816 -5.161 1.00 0.00 C ATOM 0 HA PRO A 41 1.660 12.155 -7.144 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.551 11.621 -5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.022 12.419 -4.803 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.769 9.539 -4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.763 10.567 -3.408 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.661 8.737 -5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.132 10.272 -4.771 1.00 0.00 H new ATOM 581 N SER A 42 4.008 9.873 -6.970 1.00 0.00 N ATOM 582 CA SER A 42 5.186 9.372 -7.665 1.00 0.00 C ATOM 583 C SER A 42 4.791 8.572 -8.904 1.00 0.00 C ATOM 584 O SER A 42 4.699 9.124 -10.000 1.00 0.00 O ATOM 585 CB SER A 42 6.032 8.518 -6.721 1.00 0.00 C ATOM 586 OG SER A 42 6.890 7.651 -7.443 1.00 0.00 O ATOM 0 H SER A 42 3.827 9.426 -6.071 1.00 0.00 H new ATOM 0 HA SER A 42 5.780 10.225 -7.992 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.625 9.165 -6.074 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.380 7.932 -6.074 1.00 0.00 H new ATOM 0 HG SER A 42 7.341 7.044 -6.820 1.00 0.00 H new ATOM 592 N ASP A 43 4.557 7.268 -8.735 1.00 0.00 N ATOM 593 CA ASP A 43 4.173 6.419 -9.859 1.00 0.00 C ATOM 594 C ASP A 43 4.001 4.956 -9.443 1.00 0.00 C ATOM 595 O ASP A 43 4.287 4.049 -10.223 1.00 0.00 O ATOM 596 CB ASP A 43 5.216 6.522 -10.978 1.00 0.00 C ATOM 597 CG ASP A 43 4.745 7.394 -12.126 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.534 7.371 -12.431 1.00 0.00 O ATOM 599 OD2 ASP A 43 5.587 8.099 -12.720 1.00 0.00 O ATOM 0 H ASP A 43 4.626 6.784 -7.840 1.00 0.00 H new ATOM 0 HA ASP A 43 3.209 6.775 -10.221 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.142 6.929 -10.572 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.444 5.524 -11.352 1.00 0.00 H new ATOM 604 N TYR A 44 3.518 4.723 -8.223 1.00 0.00 N ATOM 605 CA TYR A 44 3.304 3.359 -7.750 1.00 0.00 C ATOM 606 C TYR A 44 1.833 3.117 -7.406 1.00 0.00 C ATOM 607 O TYR A 44 1.456 3.138 -6.238 1.00 0.00 O ATOM 608 CB TYR A 44 4.167 3.033 -6.522 1.00 0.00 C ATOM 609 CG TYR A 44 5.008 4.168 -5.979 1.00 0.00 C ATOM 610 CD1 TYR A 44 6.306 4.373 -6.429 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.515 5.007 -4.989 1.00 0.00 C ATOM 612 CE1 TYR A 44 7.086 5.388 -5.910 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.291 6.022 -4.463 1.00 0.00 C ATOM 614 CZ TYR A 44 6.575 6.208 -4.927 1.00 0.00 C ATOM 615 OH TYR A 44 7.351 7.217 -4.405 1.00 0.00 O ATOM 0 H TYR A 44 3.271 5.451 -7.553 1.00 0.00 H new ATOM 0 HA TYR A 44 3.599 2.701 -8.567 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.511 2.680 -5.726 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.830 2.207 -6.778 1.00 0.00 H new ATOM 0 HD1 TYR A 44 6.711 3.729 -7.196 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.509 4.864 -4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.092 5.538 -6.273 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.893 6.666 -3.693 1.00 0.00 H new ATOM 0 HH TYR A 44 6.841 7.702 -3.723 1.00 0.00 H new ATOM 625 N PRO A 45 0.980 2.876 -8.416 1.00 0.00 N ATOM 626 CA PRO A 45 -0.451 2.629 -8.202 1.00 0.00 C ATOM 627 C PRO A 45 -0.721 1.307 -7.483 1.00 0.00 C ATOM 628 O PRO A 45 -0.522 0.233 -8.049 1.00 0.00 O ATOM 629 CB PRO A 45 -1.035 2.588 -9.623 1.00 0.00 C ATOM 630 CG PRO A 45 0.030 3.140 -10.512 1.00 0.00 C ATOM 631 CD PRO A 45 1.333 2.825 -9.840 1.00 0.00 C ATOM 0 HA PRO A 45 -0.894 3.395 -7.566 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.296 1.569 -9.910 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.947 3.181 -9.689 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.017 2.689 -11.503 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.091 4.215 -10.645 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.711 1.844 -10.129 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.105 3.552 -10.092 1.00 0.00 H new ATOM 639 N LYS A 46 -1.189 1.393 -6.238 1.00 0.00 N ATOM 640 CA LYS A 46 -1.500 0.205 -5.448 1.00 0.00 C ATOM 641 C LYS A 46 -3.007 0.047 -5.276 1.00 0.00 C ATOM 642 O LYS A 46 -3.554 -0.965 -5.762 1.00 0.00 O ATOM 643 CB LYS A 46 -0.812 0.273 -4.083 1.00 0.00 C ATOM 644 CG LYS A 46 -1.354 -0.722 -3.064 1.00 0.00 C ATOM 645 CD LYS A 46 -0.868 -0.410 -1.660 1.00 0.00 C ATOM 646 CE LYS A 46 -1.987 -0.562 -0.648 1.00 0.00 C ATOM 647 NZ LYS A 46 -1.875 0.426 0.458 1.00 0.00 N ATOM 648 OXT LYS A 46 -3.628 0.931 -4.651 1.00 0.00 O ATOM 0 H LYS A 46 -1.361 2.275 -5.755 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.124 -0.667 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.255 0.095 -4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.920 1.281 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.444 -0.706 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.045 -1.730 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.046 -1.077 -1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.477 0.607 -1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.948 -0.439 -1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.969 -1.571 -0.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.101 -0.037 1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.905 0.799 0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.541 1.208 0.294 1.00 0.00 H new