USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 Single : A 5 THR OG1 : rot 160:sc= 0.0667 USER MOD Single : A 6 ASN : amide:sc= -0.413 K(o=-0.41,f=-2.7) USER MOD Single : A 11 THR OG1 : rot 128:sc= 1.03 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= 0.236 (180deg=-0.598) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= -0.0985 (180deg=-0.206) USER MOD Single : A 16 TYR OH : rot -115:sc= 0.292 USER MOD Single : A 18 SER OG : rot 92:sc= 0.656 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0495 USER MOD Single : A 29 SER OG : rot 44:sc= -2.03 USER MOD Single : A 33 ASN : amide:sc= -2.08 K(o=-2.1,f=-6.2!) USER MOD Single : A 35 LYS NZ :NH3+ -163:sc= 0.271 (180deg=0.0528) USER MOD Single : A 40 ASN : amide:sc= -1.62 K(o=-1.6,f=-0.15) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 9.684 2.955 -13.339 1.00 0.00 N ATOM 16 CA ARG A 2 8.303 3.305 -13.795 1.00 0.00 C ATOM 17 C ARG A 2 7.265 2.829 -12.769 1.00 0.00 C ATOM 18 O ARG A 2 6.166 3.347 -12.722 1.00 0.00 O ATOM 19 CB ARG A 2 8.061 2.643 -15.165 1.00 0.00 C ATOM 20 CG ARG A 2 8.626 3.573 -16.262 1.00 0.00 C ATOM 21 CD ARG A 2 8.766 2.804 -17.584 1.00 0.00 C ATOM 22 NE ARG A 2 10.097 2.129 -17.582 1.00 0.00 N ATOM 23 CZ ARG A 2 10.488 1.396 -18.593 1.00 0.00 C ATOM 24 NH1 ARG A 2 10.059 1.657 -19.799 1.00 0.00 N ATOM 25 NH2 ARG A 2 11.312 0.414 -18.352 1.00 0.00 N ATOM 0 HA ARG A 2 8.203 4.386 -13.888 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.547 1.668 -15.207 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.996 2.475 -15.322 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.966 4.430 -16.399 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.596 3.963 -15.955 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.966 2.070 -17.685 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.684 3.484 -18.432 1.00 0.00 H new ATOM 0 HE ARG A 2 10.714 2.241 -16.777 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.417 2.434 -19.955 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.366 1.084 -20.585 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.631 0.238 -17.399 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.637 -0.178 -19.116 1.00 0.00 H new ATOM 39 N ILE A 3 7.654 1.853 -11.984 1.00 0.00 N ATOM 40 CA ILE A 3 6.763 1.284 -10.932 1.00 0.00 C ATOM 41 C ILE A 3 6.825 2.214 -9.700 1.00 0.00 C ATOM 42 O ILE A 3 7.376 1.884 -8.666 1.00 0.00 O ATOM 43 CB ILE A 3 7.272 -0.168 -10.625 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.373 -0.858 -9.565 1.00 0.00 C ATOM 45 CG2 ILE A 3 8.739 -0.169 -10.128 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.009 -1.175 -10.191 1.00 0.00 C ATOM 0 H ILE A 3 8.576 1.419 -12.033 1.00 0.00 H new ATOM 0 HA ILE A 3 5.720 1.221 -11.244 1.00 0.00 H new ATOM 0 HB ILE A 3 7.222 -0.724 -11.561 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.846 -1.774 -9.210 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.247 -0.208 -8.699 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.054 -1.193 -9.926 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.383 0.265 -10.893 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.814 0.420 -9.214 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.373 -1.660 -9.451 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.538 -0.250 -10.524 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.146 -1.840 -11.044 1.00 0.00 H new ATOM 58 N CYS A 4 6.240 3.374 -9.863 1.00 0.00 N ATOM 59 CA CYS A 4 6.223 4.379 -8.759 1.00 0.00 C ATOM 60 C CYS A 4 4.988 4.227 -7.869 1.00 0.00 C ATOM 61 O CYS A 4 4.420 5.182 -7.371 1.00 0.00 O ATOM 62 CB CYS A 4 6.307 5.772 -9.423 1.00 0.00 C ATOM 63 SG CYS A 4 8.010 6.305 -9.710 1.00 0.00 S ATOM 0 H CYS A 4 5.771 3.669 -10.719 1.00 0.00 H new ATOM 0 HA CYS A 4 7.070 4.232 -8.088 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.772 5.750 -10.373 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.803 6.503 -8.790 1.00 0.00 H new ATOM 68 N THR A 5 4.628 2.982 -7.705 1.00 0.00 N ATOM 69 CA THR A 5 3.449 2.607 -6.868 1.00 0.00 C ATOM 70 C THR A 5 3.935 2.473 -5.428 1.00 0.00 C ATOM 71 O THR A 5 5.125 2.421 -5.187 1.00 0.00 O ATOM 72 CB THR A 5 2.864 1.255 -7.342 1.00 0.00 C ATOM 73 OG1 THR A 5 3.979 0.462 -7.722 1.00 0.00 O ATOM 74 CG2 THR A 5 2.054 1.439 -8.628 1.00 0.00 C ATOM 0 H THR A 5 5.113 2.190 -8.126 1.00 0.00 H new ATOM 0 HA THR A 5 2.670 3.365 -6.950 1.00 0.00 H new ATOM 0 HB THR A 5 2.242 0.828 -6.556 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.722 -0.484 -7.724 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.651 0.477 -8.945 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.234 2.133 -8.445 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.699 1.838 -9.411 1.00 0.00 H new ATOM 82 N ASN A 6 2.990 2.423 -4.525 1.00 0.00 N ATOM 83 CA ASN A 6 3.308 2.292 -3.066 1.00 0.00 C ATOM 84 C ASN A 6 2.127 1.624 -2.355 1.00 0.00 C ATOM 85 O ASN A 6 1.005 1.703 -2.816 1.00 0.00 O ATOM 86 CB ASN A 6 3.531 3.680 -2.420 1.00 0.00 C ATOM 87 CG ASN A 6 4.374 4.587 -3.306 1.00 0.00 C ATOM 88 OD1 ASN A 6 5.581 4.467 -3.396 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.763 5.516 -3.977 1.00 0.00 N ATOM 0 H ASN A 6 1.994 2.468 -4.738 1.00 0.00 H new ATOM 0 HA ASN A 6 4.217 1.698 -2.967 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.567 4.152 -2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.022 3.557 -1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.295 6.144 -4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.751 5.617 -3.902 1.00 0.00 H new ATOM 96 N CYS A 7 2.422 0.991 -1.247 1.00 0.00 N ATOM 97 CA CYS A 7 1.373 0.291 -0.442 1.00 0.00 C ATOM 98 C CYS A 7 0.265 1.248 0.029 1.00 0.00 C ATOM 99 O CYS A 7 -0.789 0.824 0.462 1.00 0.00 O ATOM 100 CB CYS A 7 2.050 -0.356 0.765 1.00 0.00 C ATOM 101 SG CYS A 7 1.007 -0.700 2.206 1.00 0.00 S ATOM 0 H CYS A 7 3.363 0.929 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 7 0.895 -0.460 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.498 -1.295 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.866 0.293 1.084 1.00 0.00 H new ATOM 106 N CYS A 8 0.551 2.520 -0.073 1.00 0.00 N ATOM 107 CA CYS A 8 -0.421 3.566 0.346 1.00 0.00 C ATOM 108 C CYS A 8 -1.351 4.013 -0.792 1.00 0.00 C ATOM 109 O CYS A 8 -2.544 3.797 -0.715 1.00 0.00 O ATOM 110 CB CYS A 8 0.382 4.755 0.880 1.00 0.00 C ATOM 111 SG CYS A 8 -0.511 6.093 1.708 1.00 0.00 S ATOM 0 H CYS A 8 1.433 2.881 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.073 3.150 1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.123 4.368 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.929 5.189 0.043 1.00 0.00 H new ATOM 116 N ALA A 9 -0.771 4.611 -1.806 1.00 0.00 N ATOM 117 CA ALA A 9 -1.538 5.120 -2.993 1.00 0.00 C ATOM 118 C ALA A 9 -1.742 4.145 -4.177 1.00 0.00 C ATOM 119 O ALA A 9 -1.464 4.494 -5.310 1.00 0.00 O ATOM 120 CB ALA A 9 -0.813 6.395 -3.473 1.00 0.00 C ATOM 0 H ALA A 9 0.234 4.773 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.558 5.292 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.334 6.806 -4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.805 7.133 -2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.212 6.148 -3.750 1.00 0.00 H new ATOM 126 N GLY A 10 -2.220 2.955 -3.903 1.00 0.00 N ATOM 127 CA GLY A 10 -2.449 1.957 -5.003 1.00 0.00 C ATOM 128 C GLY A 10 -3.920 1.813 -5.403 1.00 0.00 C ATOM 129 O GLY A 10 -4.383 2.498 -6.292 1.00 0.00 O ATOM 0 H GLY A 10 -2.462 2.629 -2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.871 2.254 -5.878 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.071 0.985 -4.685 1.00 0.00 H new ATOM 133 N THR A 11 -4.599 0.926 -4.714 1.00 0.00 N ATOM 134 CA THR A 11 -6.052 0.653 -4.983 1.00 0.00 C ATOM 135 C THR A 11 -6.650 -0.213 -3.874 1.00 0.00 C ATOM 136 O THR A 11 -6.344 -1.386 -3.787 1.00 0.00 O ATOM 137 CB THR A 11 -6.249 -0.109 -6.336 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.060 -0.863 -6.530 1.00 0.00 O ATOM 139 CG2 THR A 11 -6.341 0.832 -7.554 1.00 0.00 C ATOM 0 H THR A 11 -4.200 0.367 -3.960 1.00 0.00 H new ATOM 0 HA THR A 11 -6.552 1.621 -5.027 1.00 0.00 H new ATOM 0 HB THR A 11 -7.171 -0.687 -6.273 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.291 -1.799 -6.707 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.477 0.242 -8.460 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.188 1.506 -7.430 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.423 1.414 -7.634 1.00 0.00 H new ATOM 147 N LYS A 12 -7.487 0.383 -3.062 1.00 0.00 N ATOM 148 CA LYS A 12 -8.141 -0.361 -1.941 1.00 0.00 C ATOM 149 C LYS A 12 -8.780 -1.655 -2.471 1.00 0.00 C ATOM 150 O LYS A 12 -9.739 -1.614 -3.218 1.00 0.00 O ATOM 151 CB LYS A 12 -9.222 0.541 -1.286 1.00 0.00 C ATOM 152 CG LYS A 12 -9.317 0.245 0.240 1.00 0.00 C ATOM 153 CD LYS A 12 -10.638 -0.492 0.592 1.00 0.00 C ATOM 154 CE LYS A 12 -10.416 -2.020 0.642 1.00 0.00 C ATOM 155 NZ LYS A 12 -9.421 -2.375 1.695 1.00 0.00 N ATOM 0 H LYS A 12 -7.748 1.367 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.392 -0.624 -1.194 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.976 1.591 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.188 0.365 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.466 -0.363 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.260 1.180 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.010 -0.142 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.401 -0.255 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.362 -2.523 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.068 -2.374 -0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.604 -3.341 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.461 -2.324 1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.502 -1.708 2.489 1.00 0.00 H new ATOM 169 N GLY A 13 -8.209 -2.758 -2.058 1.00 0.00 N ATOM 170 CA GLY A 13 -8.705 -4.104 -2.480 1.00 0.00 C ATOM 171 C GLY A 13 -7.591 -4.948 -3.124 1.00 0.00 C ATOM 172 O GLY A 13 -7.621 -6.158 -3.010 1.00 0.00 O ATOM 0 H GLY A 13 -7.403 -2.783 -1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.106 -4.631 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.525 -3.984 -3.188 1.00 0.00 H new ATOM 176 N CYS A 14 -6.648 -4.298 -3.770 1.00 0.00 N ATOM 177 CA CYS A 14 -5.525 -5.035 -4.430 1.00 0.00 C ATOM 178 C CYS A 14 -4.395 -5.261 -3.425 1.00 0.00 C ATOM 179 O CYS A 14 -3.869 -4.327 -2.854 1.00 0.00 O ATOM 180 CB CYS A 14 -5.011 -4.214 -5.616 1.00 0.00 C ATOM 181 SG CYS A 14 -6.151 -3.889 -6.984 1.00 0.00 S ATOM 0 H CYS A 14 -6.610 -3.283 -3.867 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.881 -6.002 -4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.667 -3.253 -5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.139 -4.726 -6.023 1.00 0.00 H new ATOM 186 N LYS A 15 -4.054 -6.509 -3.249 1.00 0.00 N ATOM 187 CA LYS A 15 -2.971 -6.876 -2.296 1.00 0.00 C ATOM 188 C LYS A 15 -1.600 -6.516 -2.867 1.00 0.00 C ATOM 189 O LYS A 15 -1.085 -7.223 -3.712 1.00 0.00 O ATOM 190 CB LYS A 15 -3.054 -8.393 -2.017 1.00 0.00 C ATOM 191 CG LYS A 15 -4.288 -8.710 -1.134 1.00 0.00 C ATOM 192 CD LYS A 15 -5.506 -9.041 -2.026 1.00 0.00 C ATOM 193 CE LYS A 15 -6.728 -9.349 -1.145 1.00 0.00 C ATOM 194 NZ LYS A 15 -7.972 -9.024 -1.895 1.00 0.00 N ATOM 0 H LYS A 15 -4.485 -7.298 -3.731 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.100 -6.319 -1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.121 -8.940 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.145 -8.728 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.069 -9.552 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.516 -7.857 -0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.724 -8.201 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.280 -9.896 -2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.727 -10.400 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.683 -8.767 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.794 -9.134 -1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.926 -8.042 -2.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.066 -9.668 -2.706 1.00 0.00 H new ATOM 208 N TYR A 16 -1.059 -5.421 -2.386 1.00 0.00 N ATOM 209 CA TYR A 16 0.286 -4.946 -2.847 1.00 0.00 C ATOM 210 C TYR A 16 1.245 -6.126 -2.714 1.00 0.00 C ATOM 211 O TYR A 16 1.332 -6.698 -1.647 1.00 0.00 O ATOM 212 CB TYR A 16 0.790 -3.813 -1.955 1.00 0.00 C ATOM 213 CG TYR A 16 -0.127 -2.591 -2.026 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.014 -1.647 -3.020 1.00 0.00 C ATOM 215 CD2 TYR A 16 -1.101 -2.407 -1.075 1.00 0.00 C ATOM 216 CE1 TYR A 16 -0.807 -0.541 -3.053 1.00 0.00 C ATOM 217 CE2 TYR A 16 -1.918 -1.303 -1.111 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.788 -0.356 -2.093 1.00 0.00 C ATOM 219 OH TYR A 16 -2.639 0.736 -2.087 1.00 0.00 O ATOM 0 H TYR A 16 -1.499 -4.828 -1.683 1.00 0.00 H new ATOM 0 HA TYR A 16 0.222 -4.581 -3.872 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.854 -4.161 -0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.798 -3.531 -2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.773 -1.775 -3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.226 -3.138 -0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.684 0.191 -3.837 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.676 -1.179 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.467 1.280 -1.291 1.00 0.00 H new ATOM 229 N PHE A 17 1.932 -6.464 -3.771 1.00 0.00 N ATOM 230 CA PHE A 17 2.877 -7.609 -3.705 1.00 0.00 C ATOM 231 C PHE A 17 4.112 -7.375 -4.583 1.00 0.00 C ATOM 232 O PHE A 17 4.087 -6.658 -5.569 1.00 0.00 O ATOM 233 CB PHE A 17 2.029 -8.831 -4.108 1.00 0.00 C ATOM 234 CG PHE A 17 2.818 -9.989 -4.714 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.324 -9.892 -5.991 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.020 -11.146 -3.989 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.020 -10.938 -6.538 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.717 -12.196 -4.534 1.00 0.00 C ATOM 239 CZ PHE A 17 4.220 -12.091 -5.815 1.00 0.00 C ATOM 0 H PHE A 17 1.878 -5.996 -4.676 1.00 0.00 H new ATOM 0 HA PHE A 17 3.306 -7.756 -2.714 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.499 -9.193 -3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.274 -8.510 -4.825 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.172 -8.989 -6.563 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.627 -11.226 -2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.413 -10.857 -7.541 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.871 -13.100 -3.963 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.770 -12.913 -6.249 1.00 0.00 H new ATOM 249 N SER A 18 5.161 -8.032 -4.155 1.00 0.00 N ATOM 250 CA SER A 18 6.485 -7.961 -4.836 1.00 0.00 C ATOM 251 C SER A 18 6.764 -9.219 -5.665 1.00 0.00 C ATOM 252 O SER A 18 6.604 -10.332 -5.200 1.00 0.00 O ATOM 253 CB SER A 18 7.584 -7.797 -3.774 1.00 0.00 C ATOM 254 OG SER A 18 8.799 -7.917 -4.506 1.00 0.00 O ATOM 0 H SER A 18 5.150 -8.635 -3.332 1.00 0.00 H new ATOM 0 HA SER A 18 6.475 -7.108 -5.515 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.514 -6.831 -3.275 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.508 -8.562 -3.001 1.00 0.00 H new ATOM 0 HG SER A 18 9.097 -7.029 -4.793 1.00 0.00 H new ATOM 260 N ASP A 19 7.197 -8.954 -6.870 1.00 0.00 N ATOM 261 CA ASP A 19 7.545 -10.000 -7.884 1.00 0.00 C ATOM 262 C ASP A 19 8.412 -11.146 -7.343 1.00 0.00 C ATOM 263 O ASP A 19 8.400 -12.226 -7.903 1.00 0.00 O ATOM 264 CB ASP A 19 8.293 -9.321 -9.058 1.00 0.00 C ATOM 265 CG ASP A 19 9.311 -8.260 -8.560 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.989 -8.530 -7.580 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.356 -7.221 -9.199 1.00 0.00 O ATOM 0 H ASP A 19 7.331 -8.002 -7.211 1.00 0.00 H new ATOM 0 HA ASP A 19 6.603 -10.451 -8.197 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.815 -10.079 -9.642 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.571 -8.847 -9.723 1.00 0.00 H new ATOM 272 N ASP A 20 9.133 -10.888 -6.279 1.00 0.00 N ATOM 273 CA ASP A 20 10.009 -11.948 -5.686 1.00 0.00 C ATOM 274 C ASP A 20 9.207 -13.194 -5.263 1.00 0.00 C ATOM 275 O ASP A 20 9.769 -14.259 -5.098 1.00 0.00 O ATOM 276 CB ASP A 20 10.753 -11.349 -4.460 1.00 0.00 C ATOM 277 CG ASP A 20 9.831 -10.546 -3.510 1.00 0.00 C ATOM 278 OD1 ASP A 20 8.654 -10.854 -3.444 1.00 0.00 O ATOM 279 OD2 ASP A 20 10.372 -9.646 -2.888 1.00 0.00 O ATOM 0 H ASP A 20 9.153 -9.990 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 20 10.721 -12.272 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.223 -12.157 -3.900 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.553 -10.698 -4.813 1.00 0.00 H new ATOM 284 N GLY A 21 7.920 -13.008 -5.104 1.00 0.00 N ATOM 285 CA GLY A 21 7.005 -14.113 -4.698 1.00 0.00 C ATOM 286 C GLY A 21 6.599 -13.878 -3.247 1.00 0.00 C ATOM 287 O GLY A 21 6.398 -14.823 -2.510 1.00 0.00 O ATOM 0 H GLY A 21 7.456 -12.110 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.125 -14.135 -5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.502 -15.078 -4.804 1.00 0.00 H new ATOM 291 N THR A 22 6.491 -12.621 -2.883 1.00 0.00 N ATOM 292 CA THR A 22 6.104 -12.269 -1.485 1.00 0.00 C ATOM 293 C THR A 22 5.134 -11.086 -1.433 1.00 0.00 C ATOM 294 O THR A 22 5.287 -10.108 -2.138 1.00 0.00 O ATOM 295 CB THR A 22 7.378 -11.924 -0.714 1.00 0.00 C ATOM 296 OG1 THR A 22 8.228 -13.052 -0.865 1.00 0.00 O ATOM 297 CG2 THR A 22 7.130 -11.817 0.802 1.00 0.00 C ATOM 0 H THR A 22 6.655 -11.824 -3.498 1.00 0.00 H new ATOM 0 HA THR A 22 5.591 -13.122 -1.040 1.00 0.00 H new ATOM 0 HB THR A 22 7.772 -10.978 -1.086 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.071 -12.893 -0.391 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.064 -11.570 1.307 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.395 -11.036 0.996 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.755 -12.769 1.177 1.00 0.00 H new ATOM 305 N PHE A 23 4.154 -11.224 -0.582 1.00 0.00 N ATOM 306 CA PHE A 23 3.119 -10.168 -0.392 1.00 0.00 C ATOM 307 C PHE A 23 3.790 -9.001 0.357 1.00 0.00 C ATOM 308 O PHE A 23 4.607 -9.212 1.233 1.00 0.00 O ATOM 309 CB PHE A 23 1.988 -10.848 0.383 1.00 0.00 C ATOM 310 CG PHE A 23 1.050 -9.858 1.099 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.370 -9.366 2.353 1.00 0.00 C ATOM 312 CD2 PHE A 23 -0.131 -9.455 0.504 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.525 -8.489 2.999 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.976 -8.577 1.150 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.650 -8.092 2.399 1.00 0.00 C ATOM 0 H PHE A 23 4.025 -12.048 0.005 1.00 0.00 H new ATOM 0 HA PHE A 23 2.705 -9.749 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.402 -11.458 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.420 -11.525 1.120 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.290 -9.672 2.829 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.394 -9.830 -0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.785 -8.112 3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.896 -8.268 0.676 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.312 -7.405 2.904 1.00 0.00 H new ATOM 325 N VAL A 24 3.412 -7.807 -0.017 1.00 0.00 N ATOM 326 CA VAL A 24 3.966 -6.562 0.597 1.00 0.00 C ATOM 327 C VAL A 24 2.956 -5.967 1.595 1.00 0.00 C ATOM 328 O VAL A 24 3.297 -5.716 2.735 1.00 0.00 O ATOM 329 CB VAL A 24 4.291 -5.587 -0.580 1.00 0.00 C ATOM 330 CG1 VAL A 24 4.842 -4.247 -0.064 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.374 -6.221 -1.493 1.00 0.00 C ATOM 0 H VAL A 24 2.720 -7.638 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 24 4.873 -6.759 1.168 1.00 0.00 H new ATOM 0 HB VAL A 24 3.365 -5.411 -1.127 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.057 -3.593 -0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.102 -3.774 0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.757 -4.423 0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.601 -5.541 -2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.278 -6.403 -0.912 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.004 -7.165 -1.895 1.00 0.00 H new ATOM 341 N CYS A 25 1.746 -5.764 1.134 1.00 0.00 N ATOM 342 CA CYS A 25 0.660 -5.189 1.996 1.00 0.00 C ATOM 343 C CYS A 25 -0.703 -5.295 1.292 1.00 0.00 C ATOM 344 O CYS A 25 -0.782 -5.802 0.191 1.00 0.00 O ATOM 345 CB CYS A 25 0.994 -3.715 2.324 1.00 0.00 C ATOM 346 SG CYS A 25 -0.043 -2.358 1.728 1.00 0.00 S ATOM 0 H CYS A 25 1.458 -5.976 0.179 1.00 0.00 H new ATOM 0 HA CYS A 25 0.600 -5.756 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.031 -3.632 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.003 -3.529 1.955 1.00 0.00 H new ATOM 351 N GLU A 26 -1.736 -4.821 1.943 1.00 0.00 N ATOM 352 CA GLU A 26 -3.121 -4.874 1.368 1.00 0.00 C ATOM 353 C GLU A 26 -3.619 -3.547 0.794 1.00 0.00 C ATOM 354 O GLU A 26 -3.328 -2.500 1.338 1.00 0.00 O ATOM 355 CB GLU A 26 -4.082 -5.306 2.460 1.00 0.00 C ATOM 356 CG GLU A 26 -4.146 -6.846 2.576 1.00 0.00 C ATOM 357 CD GLU A 26 -4.216 -7.246 4.061 1.00 0.00 C ATOM 358 OE1 GLU A 26 -3.150 -7.361 4.646 1.00 0.00 O ATOM 359 OE2 GLU A 26 -5.331 -7.414 4.528 1.00 0.00 O ATOM 0 H GLU A 26 -1.679 -4.391 2.866 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.080 -5.579 0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.768 -4.880 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.077 -4.914 2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.019 -7.225 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.269 -7.293 2.109 1.00 0.00 H new ATOM 366 N GLY A 27 -4.361 -3.663 -0.284 1.00 0.00 N ATOM 367 CA GLY A 27 -4.950 -2.483 -0.995 1.00 0.00 C ATOM 368 C GLY A 27 -5.607 -1.537 0.011 1.00 0.00 C ATOM 369 O GLY A 27 -6.568 -1.912 0.656 1.00 0.00 O ATOM 0 H GLY A 27 -4.589 -4.559 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.172 -1.956 -1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.687 -2.819 -1.725 1.00 0.00 H new ATOM 373 N GLU A 28 -5.073 -0.343 0.107 1.00 0.00 N ATOM 374 CA GLU A 28 -5.619 0.678 1.061 1.00 0.00 C ATOM 375 C GLU A 28 -6.150 2.004 0.472 1.00 0.00 C ATOM 376 O GLU A 28 -7.046 2.584 1.054 1.00 0.00 O ATOM 377 CB GLU A 28 -4.505 0.989 2.090 1.00 0.00 C ATOM 378 CG GLU A 28 -4.745 0.201 3.399 1.00 0.00 C ATOM 379 CD GLU A 28 -3.393 -0.043 4.094 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.789 -1.053 3.767 1.00 0.00 O ATOM 381 OE2 GLU A 28 -3.041 0.791 4.911 1.00 0.00 O ATOM 0 H GLU A 28 -4.273 -0.027 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.512 0.221 1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.533 0.727 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.484 2.058 2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.411 0.759 4.057 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.233 -0.749 3.182 1.00 0.00 H new ATOM 388 N SER A 29 -5.618 2.461 -0.635 1.00 0.00 N ATOM 389 CA SER A 29 -6.108 3.751 -1.225 1.00 0.00 C ATOM 390 C SER A 29 -7.538 3.688 -1.784 1.00 0.00 C ATOM 391 O SER A 29 -7.749 3.209 -2.880 1.00 0.00 O ATOM 392 CB SER A 29 -5.150 4.169 -2.344 1.00 0.00 C ATOM 393 OG SER A 29 -4.891 2.979 -3.072 1.00 0.00 O ATOM 0 H SER A 29 -4.870 2.002 -1.155 1.00 0.00 H new ATOM 0 HA SER A 29 -6.133 4.478 -0.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.597 4.932 -2.981 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.231 4.591 -1.939 1.00 0.00 H new ATOM 0 HG SER A 29 -5.728 2.487 -3.203 1.00 0.00 H new ATOM 399 N ASP A 30 -8.481 4.178 -1.016 1.00 0.00 N ATOM 400 CA ASP A 30 -9.909 4.174 -1.449 1.00 0.00 C ATOM 401 C ASP A 30 -10.284 5.590 -1.939 1.00 0.00 C ATOM 402 O ASP A 30 -10.037 6.542 -1.222 1.00 0.00 O ATOM 403 CB ASP A 30 -10.795 3.777 -0.254 1.00 0.00 C ATOM 404 CG ASP A 30 -12.182 3.369 -0.775 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.893 4.285 -1.152 1.00 0.00 O ATOM 406 OD2 ASP A 30 -12.444 2.176 -0.770 1.00 0.00 O ATOM 0 H ASP A 30 -8.317 4.585 -0.095 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.059 3.459 -2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.341 2.952 0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.884 4.611 0.442 1.00 0.00 H new ATOM 411 N PRO A 31 -10.862 5.709 -3.119 1.00 0.00 N ATOM 412 CA PRO A 31 -11.240 7.033 -3.687 1.00 0.00 C ATOM 413 C PRO A 31 -12.095 7.880 -2.732 1.00 0.00 C ATOM 414 O PRO A 31 -12.074 9.093 -2.801 1.00 0.00 O ATOM 415 CB PRO A 31 -11.981 6.733 -4.999 1.00 0.00 C ATOM 416 CG PRO A 31 -11.931 5.195 -5.217 1.00 0.00 C ATOM 417 CD PRO A 31 -11.205 4.567 -4.013 1.00 0.00 C ATOM 0 HA PRO A 31 -10.349 7.638 -3.856 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.013 7.080 -4.946 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -11.512 7.255 -5.833 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -12.939 4.790 -5.308 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -11.408 4.958 -6.143 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -11.843 3.846 -3.502 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -10.309 4.033 -4.329 1.00 0.00 H new ATOM 425 N ARG A 32 -12.821 7.213 -1.869 1.00 0.00 N ATOM 426 CA ARG A 32 -13.693 7.924 -0.890 1.00 0.00 C ATOM 427 C ARG A 32 -12.888 8.512 0.276 1.00 0.00 C ATOM 428 O ARG A 32 -13.190 9.604 0.718 1.00 0.00 O ATOM 429 CB ARG A 32 -14.748 6.926 -0.355 1.00 0.00 C ATOM 430 CG ARG A 32 -16.072 7.676 -0.048 1.00 0.00 C ATOM 431 CD ARG A 32 -17.046 7.582 -1.246 1.00 0.00 C ATOM 432 NE ARG A 32 -16.318 7.950 -2.500 1.00 0.00 N ATOM 433 CZ ARG A 32 -16.675 9.003 -3.185 1.00 0.00 C ATOM 434 NH1 ARG A 32 -17.760 8.950 -3.910 1.00 0.00 N ATOM 435 NH2 ARG A 32 -15.936 10.076 -3.122 1.00 0.00 N ATOM 0 H ARG A 32 -12.845 6.195 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.177 8.758 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.926 6.141 -1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.377 6.439 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -16.539 7.251 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.860 8.722 0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -17.446 6.571 -1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -17.894 8.250 -1.094 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.539 7.376 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.315 8.095 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.052 9.764 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.095 10.083 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.199 10.908 -3.650 1.00 0.00 H new ATOM 449 N ASN A 33 -11.893 7.794 0.745 1.00 0.00 N ATOM 450 CA ASN A 33 -11.080 8.322 1.883 1.00 0.00 C ATOM 451 C ASN A 33 -9.995 9.274 1.330 1.00 0.00 C ATOM 452 O ASN A 33 -9.528 9.073 0.225 1.00 0.00 O ATOM 453 CB ASN A 33 -10.433 7.122 2.654 1.00 0.00 C ATOM 454 CG ASN A 33 -9.036 6.736 2.135 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.858 5.827 1.351 1.00 0.00 O ATOM 456 ND2 ASN A 33 -8.009 7.417 2.562 1.00 0.00 N ATOM 0 H ASN A 33 -11.613 6.878 0.393 1.00 0.00 H new ATOM 0 HA ASN A 33 -11.711 8.878 2.576 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.361 7.377 3.711 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.091 6.256 2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.071 7.183 2.237 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.144 8.184 3.221 1.00 0.00 H new ATOM 463 N PRO A 34 -9.619 10.280 2.088 1.00 0.00 N ATOM 464 CA PRO A 34 -8.467 11.151 1.744 1.00 0.00 C ATOM 465 C PRO A 34 -7.126 10.453 2.057 1.00 0.00 C ATOM 466 O PRO A 34 -6.492 10.756 3.051 1.00 0.00 O ATOM 467 CB PRO A 34 -8.686 12.429 2.565 1.00 0.00 C ATOM 468 CG PRO A 34 -9.608 12.015 3.750 1.00 0.00 C ATOM 469 CD PRO A 34 -10.290 10.683 3.353 1.00 0.00 C ATOM 0 HA PRO A 34 -8.412 11.377 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.739 12.829 2.927 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.151 13.208 1.961 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.028 11.893 4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.353 12.786 3.946 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.163 9.927 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.362 10.814 3.208 1.00 0.00 H new ATOM 477 N LYS A 35 -6.728 9.533 1.210 1.00 0.00 N ATOM 478 CA LYS A 35 -5.434 8.810 1.438 1.00 0.00 C ATOM 479 C LYS A 35 -4.255 9.782 1.236 1.00 0.00 C ATOM 480 O LYS A 35 -3.789 9.994 0.132 1.00 0.00 O ATOM 481 CB LYS A 35 -5.322 7.610 0.445 1.00 0.00 C ATOM 482 CG LYS A 35 -5.744 8.003 -1.000 1.00 0.00 C ATOM 483 CD LYS A 35 -7.082 7.322 -1.346 1.00 0.00 C ATOM 484 CE LYS A 35 -7.567 7.782 -2.730 1.00 0.00 C ATOM 485 NZ LYS A 35 -8.418 8.996 -2.591 1.00 0.00 N ATOM 0 H LYS A 35 -7.240 9.252 0.374 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.405 8.428 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.296 7.243 0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.950 6.791 0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.843 9.086 -1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.975 7.700 -1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.961 6.239 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.829 7.566 -0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.712 7.998 -3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.133 6.984 -3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.969 9.135 -3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.066 8.876 -1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.814 9.827 -2.428 1.00 0.00 H new ATOM 499 N ALA A 36 -3.815 10.344 2.334 1.00 0.00 N ATOM 500 CA ALA A 36 -2.677 11.314 2.312 1.00 0.00 C ATOM 501 C ALA A 36 -1.351 10.544 2.229 1.00 0.00 C ATOM 502 O ALA A 36 -0.693 10.302 3.224 1.00 0.00 O ATOM 503 CB ALA A 36 -2.743 12.163 3.593 1.00 0.00 C ATOM 0 H ALA A 36 -4.203 10.168 3.261 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.742 11.969 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.921 12.879 3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.691 12.700 3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.664 11.513 4.465 1.00 0.00 H new ATOM 509 N CYS A 37 -1.009 10.185 1.017 1.00 0.00 N ATOM 510 CA CYS A 37 0.253 9.428 0.759 1.00 0.00 C ATOM 511 C CYS A 37 1.353 10.348 0.194 1.00 0.00 C ATOM 512 O CYS A 37 1.040 11.325 -0.459 1.00 0.00 O ATOM 513 CB CYS A 37 -0.037 8.316 -0.239 1.00 0.00 C ATOM 514 SG CYS A 37 -1.333 7.128 0.182 1.00 0.00 S ATOM 0 H CYS A 37 -1.560 10.388 0.183 1.00 0.00 H new ATOM 0 HA CYS A 37 0.610 9.014 1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.302 8.779 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.887 7.761 -0.401 1.00 0.00 H new ATOM 519 N PRO A 38 2.604 10.024 0.451 1.00 0.00 N ATOM 520 CA PRO A 38 3.745 10.650 -0.265 1.00 0.00 C ATOM 521 C PRO A 38 3.747 10.227 -1.742 1.00 0.00 C ATOM 522 O PRO A 38 3.246 9.172 -2.085 1.00 0.00 O ATOM 523 CB PRO A 38 5.007 10.187 0.465 1.00 0.00 C ATOM 524 CG PRO A 38 4.570 9.101 1.489 1.00 0.00 C ATOM 525 CD PRO A 38 3.029 9.022 1.468 1.00 0.00 C ATOM 0 HA PRO A 38 3.682 11.738 -0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.733 9.782 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.488 11.024 0.972 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.005 8.136 1.230 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.926 9.353 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.689 8.021 1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.609 9.251 2.447 1.00 0.00 H new ATOM 533 N ARG A 39 4.317 11.070 -2.567 1.00 0.00 N ATOM 534 CA ARG A 39 4.396 10.790 -4.037 1.00 0.00 C ATOM 535 C ARG A 39 5.679 9.990 -4.343 1.00 0.00 C ATOM 536 O ARG A 39 6.287 10.143 -5.387 1.00 0.00 O ATOM 537 CB ARG A 39 4.389 12.151 -4.776 1.00 0.00 C ATOM 538 CG ARG A 39 3.880 11.974 -6.233 1.00 0.00 C ATOM 539 CD ARG A 39 2.442 12.512 -6.362 1.00 0.00 C ATOM 540 NE ARG A 39 2.487 14.000 -6.249 1.00 0.00 N ATOM 541 CZ ARG A 39 1.429 14.706 -6.543 1.00 0.00 C ATOM 542 NH1 ARG A 39 0.545 14.936 -5.611 1.00 0.00 N ATOM 543 NH2 ARG A 39 1.292 15.159 -7.758 1.00 0.00 N ATOM 0 H ARG A 39 4.738 11.954 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 39 3.549 10.191 -4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.751 12.857 -4.245 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.394 12.573 -4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.538 12.503 -6.923 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.908 10.920 -6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.010 12.217 -7.318 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.808 12.091 -5.582 1.00 0.00 H new ATOM 0 HE ARG A 39 3.342 14.464 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.687 14.566 -4.671 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.288 15.486 -5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.005 14.960 -8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.472 15.712 -8.007 1.00 0.00 H new ATOM 557 N ASN A 40 6.046 9.149 -3.409 1.00 0.00 N ATOM 558 CA ASN A 40 7.269 8.300 -3.549 1.00 0.00 C ATOM 559 C ASN A 40 7.089 7.174 -4.577 1.00 0.00 C ATOM 560 O ASN A 40 6.013 6.965 -5.102 1.00 0.00 O ATOM 561 CB ASN A 40 7.601 7.711 -2.161 1.00 0.00 C ATOM 562 CG ASN A 40 8.375 8.750 -1.334 1.00 0.00 C ATOM 563 OD1 ASN A 40 9.386 8.450 -0.730 1.00 0.00 O ATOM 564 ND2 ASN A 40 7.938 9.979 -1.278 1.00 0.00 N ATOM 0 H ASN A 40 5.537 9.012 -2.535 1.00 0.00 H new ATOM 0 HA ASN A 40 8.086 8.921 -3.916 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.683 7.430 -1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.195 6.804 -2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.444 10.676 -0.731 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.091 10.242 -1.781 1.00 0.00 H new ATOM 571 N CYS A 41 8.178 6.490 -4.816 1.00 0.00 N ATOM 572 CA CYS A 41 8.219 5.352 -5.783 1.00 0.00 C ATOM 573 C CYS A 41 8.764 4.119 -5.050 1.00 0.00 C ATOM 574 O CYS A 41 9.763 4.220 -4.365 1.00 0.00 O ATOM 575 CB CYS A 41 9.128 5.781 -6.949 1.00 0.00 C ATOM 576 SG CYS A 41 8.497 7.155 -7.945 1.00 0.00 S ATOM 0 H CYS A 41 9.072 6.681 -4.364 1.00 0.00 H new ATOM 0 HA CYS A 41 7.235 5.098 -6.177 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.102 6.061 -6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 41 9.287 4.922 -7.601 1.00 0.00 H new ATOM 581 N ASP A 42 8.096 2.998 -5.206 1.00 0.00 N ATOM 582 CA ASP A 42 8.537 1.733 -4.535 1.00 0.00 C ATOM 583 C ASP A 42 9.006 0.651 -5.546 1.00 0.00 C ATOM 584 O ASP A 42 8.231 -0.210 -5.912 1.00 0.00 O ATOM 585 CB ASP A 42 7.345 1.222 -3.689 1.00 0.00 C ATOM 586 CG ASP A 42 7.842 0.158 -2.704 1.00 0.00 C ATOM 587 OD1 ASP A 42 8.245 0.546 -1.621 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.789 -0.992 -3.102 1.00 0.00 O ATOM 0 H ASP A 42 7.255 2.906 -5.776 1.00 0.00 H new ATOM 0 HA ASP A 42 9.404 1.940 -3.907 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.887 2.050 -3.147 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.577 0.802 -4.338 1.00 0.00 H new ATOM 593 N PRO A 43 10.255 0.707 -5.969 1.00 0.00 N ATOM 594 CA PRO A 43 10.837 -0.323 -6.878 1.00 0.00 C ATOM 595 C PRO A 43 10.715 -1.756 -6.330 1.00 0.00 C ATOM 596 O PRO A 43 10.763 -2.712 -7.080 1.00 0.00 O ATOM 597 CB PRO A 43 12.305 0.080 -7.089 1.00 0.00 C ATOM 598 CG PRO A 43 12.540 1.399 -6.305 1.00 0.00 C ATOM 599 CD PRO A 43 11.221 1.780 -5.607 1.00 0.00 C ATOM 0 HA PRO A 43 10.286 -0.347 -7.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.973 -0.703 -6.732 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.516 0.220 -8.149 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.336 1.269 -5.571 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.856 2.193 -6.981 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.352 1.842 -4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.868 2.755 -5.941 1.00 0.00 H new ATOM 607 N ARG A 44 10.557 -1.853 -5.034 1.00 0.00 N ATOM 608 CA ARG A 44 10.426 -3.182 -4.361 1.00 0.00 C ATOM 609 C ARG A 44 9.165 -3.931 -4.818 1.00 0.00 C ATOM 610 O ARG A 44 9.204 -5.128 -5.018 1.00 0.00 O ATOM 611 CB ARG A 44 10.377 -2.953 -2.842 1.00 0.00 C ATOM 612 CG ARG A 44 10.898 -4.190 -2.068 1.00 0.00 C ATOM 613 CD ARG A 44 10.040 -4.423 -0.800 1.00 0.00 C ATOM 614 NE ARG A 44 10.212 -3.274 0.146 1.00 0.00 N ATOM 615 CZ ARG A 44 9.580 -2.146 -0.054 1.00 0.00 C ATOM 616 NH1 ARG A 44 8.278 -2.144 -0.148 1.00 0.00 N ATOM 617 NH2 ARG A 44 10.276 -1.048 -0.156 1.00 0.00 N ATOM 0 H ARG A 44 10.512 -1.053 -4.403 1.00 0.00 H new ATOM 0 HA ARG A 44 11.283 -3.799 -4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.978 -2.081 -2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.353 -2.736 -2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.862 -5.071 -2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.941 -4.041 -1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.990 -4.527 -1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.336 -5.353 -0.315 1.00 0.00 H new ATOM 0 HE ARG A 44 10.828 -3.372 0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.759 -3.018 -0.066 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.779 -1.268 -0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.293 -1.080 -0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.804 -0.157 -0.312 1.00 0.00 H new ATOM 631 N ILE A 45 8.086 -3.202 -4.966 1.00 0.00 N ATOM 632 CA ILE A 45 6.798 -3.824 -5.406 1.00 0.00 C ATOM 633 C ILE A 45 6.811 -4.084 -6.917 1.00 0.00 C ATOM 634 O ILE A 45 7.628 -3.537 -7.634 1.00 0.00 O ATOM 635 CB ILE A 45 5.622 -2.863 -5.017 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.293 -3.670 -4.961 1.00 0.00 C ATOM 637 CG2 ILE A 45 5.483 -1.688 -6.032 1.00 0.00 C ATOM 638 CD1 ILE A 45 3.147 -2.784 -4.459 1.00 0.00 C ATOM 0 H ILE A 45 8.042 -2.197 -4.800 1.00 0.00 H new ATOM 0 HA ILE A 45 6.665 -4.785 -4.910 1.00 0.00 H new ATOM 0 HB ILE A 45 5.841 -2.435 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.054 -4.057 -5.951 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.411 -4.530 -4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.658 -1.042 -5.731 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.408 -1.111 -6.049 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.286 -2.088 -7.027 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.225 -3.365 -4.426 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.381 -2.418 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.019 -1.938 -5.134 1.00 0.00 H new ATOM 650 N ALA A 46 5.897 -4.918 -7.341 1.00 0.00 N ATOM 651 CA ALA A 46 5.770 -5.273 -8.783 1.00 0.00 C ATOM 652 C ALA A 46 4.364 -4.906 -9.244 1.00 0.00 C ATOM 653 O ALA A 46 4.189 -4.345 -10.308 1.00 0.00 O ATOM 654 CB ALA A 46 5.997 -6.769 -8.946 1.00 0.00 C ATOM 0 H ALA A 46 5.219 -5.377 -6.733 1.00 0.00 H new ATOM 0 HA ALA A 46 6.506 -4.734 -9.380 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.906 -7.038 -9.998 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.995 -7.026 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.253 -7.315 -8.366 1.00 0.00 H new ATOM 660 N TYR A 47 3.405 -5.237 -8.415 1.00 0.00 N ATOM 661 CA TYR A 47 1.973 -4.938 -8.743 1.00 0.00 C ATOM 662 C TYR A 47 1.089 -5.239 -7.527 1.00 0.00 C ATOM 663 O TYR A 47 1.587 -5.437 -6.439 1.00 0.00 O ATOM 664 CB TYR A 47 1.527 -5.808 -9.975 1.00 0.00 C ATOM 665 CG TYR A 47 2.257 -7.167 -10.013 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.912 -8.184 -9.144 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.272 -7.388 -10.926 1.00 0.00 C ATOM 668 CE1 TYR A 47 2.572 -9.394 -9.190 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.930 -8.598 -10.969 1.00 0.00 C ATOM 670 CZ TYR A 47 3.584 -9.610 -10.100 1.00 0.00 C ATOM 671 OH TYR A 47 4.243 -10.823 -10.142 1.00 0.00 O ATOM 0 H TYR A 47 3.552 -5.704 -7.520 1.00 0.00 H new ATOM 0 HA TYR A 47 1.867 -3.883 -8.997 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.451 -5.975 -9.931 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.728 -5.262 -10.897 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.121 -8.031 -8.425 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.552 -6.603 -11.613 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.293 -10.181 -8.505 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.721 -8.754 -11.688 1.00 0.00 H new ATOM 0 HH TYR A 47 4.926 -10.800 -10.844 1.00 0.00 H new ATOM 681 N GLY A 48 -0.200 -5.262 -7.748 1.00 0.00 N ATOM 682 CA GLY A 48 -1.177 -5.546 -6.654 1.00 0.00 C ATOM 683 C GLY A 48 -2.109 -6.669 -7.113 1.00 0.00 C ATOM 684 O GLY A 48 -2.789 -6.529 -8.112 1.00 0.00 O ATOM 0 H GLY A 48 -0.625 -5.092 -8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.652 -5.838 -5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.751 -4.650 -6.417 1.00 0.00 H new ATOM 688 N ILE A 49 -2.115 -7.750 -6.373 1.00 0.00 N ATOM 689 CA ILE A 49 -2.988 -8.909 -6.729 1.00 0.00 C ATOM 690 C ILE A 49 -4.413 -8.589 -6.252 1.00 0.00 C ATOM 691 O ILE A 49 -4.722 -8.713 -5.084 1.00 0.00 O ATOM 692 CB ILE A 49 -2.437 -10.190 -6.027 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.941 -10.458 -6.407 1.00 0.00 C ATOM 694 CG2 ILE A 49 -3.308 -11.414 -6.410 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.728 -10.482 -7.936 1.00 0.00 C ATOM 0 H ILE A 49 -1.550 -7.879 -5.534 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.999 -9.085 -7.805 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.483 -10.029 -4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.311 -9.686 -5.965 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.624 -11.410 -5.982 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.919 -12.305 -5.918 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.336 -11.243 -6.092 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.282 -11.556 -7.490 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.323 -10.671 -8.154 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.337 -11.272 -8.376 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.019 -9.521 -8.359 1.00 0.00 H new ATOM 707 N CYS A 50 -5.237 -8.175 -7.183 1.00 0.00 N ATOM 708 CA CYS A 50 -6.656 -7.829 -6.854 1.00 0.00 C ATOM 709 C CYS A 50 -7.565 -9.061 -7.058 1.00 0.00 C ATOM 710 O CYS A 50 -7.314 -9.844 -7.954 1.00 0.00 O ATOM 711 CB CYS A 50 -7.115 -6.679 -7.771 1.00 0.00 C ATOM 712 SG CYS A 50 -5.905 -5.428 -8.271 1.00 0.00 S ATOM 0 H CYS A 50 -4.986 -8.061 -8.165 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.724 -7.518 -5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.525 -7.123 -8.678 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.935 -6.164 -7.270 1.00 0.00 H new ATOM 717 N PRO A 51 -8.590 -9.211 -6.241 1.00 0.00 N ATOM 718 CA PRO A 51 -9.568 -10.320 -6.397 1.00 0.00 C ATOM 719 C PRO A 51 -10.347 -10.151 -7.711 1.00 0.00 C ATOM 720 O PRO A 51 -11.127 -9.228 -7.852 1.00 0.00 O ATOM 721 CB PRO A 51 -10.477 -10.256 -5.162 1.00 0.00 C ATOM 722 CG PRO A 51 -10.172 -8.905 -4.452 1.00 0.00 C ATOM 723 CD PRO A 51 -8.893 -8.321 -5.086 1.00 0.00 C ATOM 0 HA PRO A 51 -9.088 -11.297 -6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -11.527 -10.313 -5.451 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -10.283 -11.096 -4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.007 -8.214 -4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.033 -9.058 -3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.049 -7.292 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.070 -8.308 -4.372 1.00 0.00 H new