USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= 2.12 (180deg=0.126) USER MOD Single : A 19 GLN : amide:sc= 0.164 K(o=0.16,f=-4.3!) USER MOD Single : A 22 LYS NZ :NH3+ -94:sc= 1.24 (180deg=0.00754) USER MOD Single : A 23 ASN : amide:sc= 0.29 K(o=0.29,f=-4.6!) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= 0.897 (180deg=0.463) USER MOD Single : A 27 MET CE :methyl 173:sc=-0.00913 (180deg=-0.044) USER MOD Single : A 28 ASN : amide:sc=-0.00448 K(o=-0.0045,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= 0.623 (180deg=0.49) USER MOD Single : A 32 LYS NZ :NH3+ -119:sc= 0.23 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -4.284 -4.616 5.936 1.00 0.00 N ATOM 24 CA ALA A 3 -5.636 -4.371 6.456 1.00 0.00 C ATOM 25 C ALA A 3 -6.093 -2.894 6.516 1.00 0.00 C ATOM 26 O ALA A 3 -7.198 -2.585 6.966 1.00 0.00 O ATOM 27 CB ALA A 3 -5.710 -5.016 7.839 1.00 0.00 C ATOM 0 HA ALA A 3 -6.332 -4.813 5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.702 -4.857 8.262 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.520 -6.086 7.752 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.961 -4.566 8.491 1.00 0.00 H new ATOM 33 N ILE A 4 -5.277 -1.963 6.033 1.00 0.00 N ATOM 34 CA ILE A 4 -5.600 -0.545 5.932 1.00 0.00 C ATOM 35 C ILE A 4 -6.614 -0.313 4.816 1.00 0.00 C ATOM 36 O ILE A 4 -6.822 -1.163 3.946 1.00 0.00 O ATOM 37 CB ILE A 4 -4.330 0.296 5.713 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.579 -0.129 4.433 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.445 0.239 6.966 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.247 0.594 4.281 1.00 0.00 C ATOM 0 H ILE A 4 -4.342 -2.182 5.690 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.047 -0.224 6.873 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.618 1.336 5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.406 -1.205 4.456 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.203 0.075 3.563 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.547 0.836 6.805 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.996 0.635 7.819 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.162 -0.795 7.165 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.755 0.262 3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.420 1.669 4.231 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.611 0.369 5.137 1.00 0.00 H new ATOM 52 N SER A 5 -7.239 0.856 4.818 1.00 0.00 N ATOM 53 CA SER A 5 -8.049 1.292 3.683 1.00 0.00 C ATOM 54 C SER A 5 -7.151 1.588 2.486 1.00 0.00 C ATOM 55 O SER A 5 -6.391 2.563 2.483 1.00 0.00 O ATOM 56 CB SER A 5 -8.864 2.533 4.027 1.00 0.00 C ATOM 57 OG SER A 5 -9.753 2.241 5.085 1.00 0.00 O ATOM 0 H SER A 5 -7.203 1.521 5.591 1.00 0.00 H new ATOM 0 HA SER A 5 -8.740 0.486 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.200 3.349 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.422 2.867 3.152 1.00 0.00 H new ATOM 0 HG SER A 5 -10.274 3.041 5.305 1.00 0.00 H new ATOM 63 N CYS A 6 -7.226 0.766 1.442 1.00 0.00 N ATOM 64 CA CYS A 6 -6.484 1.035 0.214 1.00 0.00 C ATOM 65 C CYS A 6 -7.003 2.279 -0.528 1.00 0.00 C ATOM 66 O CYS A 6 -6.200 2.964 -1.162 1.00 0.00 O ATOM 67 CB CYS A 6 -6.440 -0.210 -0.657 1.00 0.00 C ATOM 68 SG CYS A 6 -4.970 -0.288 -1.719 1.00 0.00 S ATOM 0 H CYS A 6 -7.788 -0.085 1.421 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.457 1.280 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.466 -1.093 -0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.333 -0.241 -1.281 1.00 0.00 H new ATOM 73 N VAL A 7 -8.272 2.669 -0.350 1.00 0.00 N ATOM 74 CA VAL A 7 -8.789 3.972 -0.819 1.00 0.00 C ATOM 75 C VAL A 7 -8.064 5.124 -0.113 1.00 0.00 C ATOM 76 O VAL A 7 -7.653 6.081 -0.768 1.00 0.00 O ATOM 77 CB VAL A 7 -10.303 4.073 -0.572 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.877 5.423 -1.019 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.059 2.991 -1.360 1.00 0.00 C ATOM 0 H VAL A 7 -8.972 2.096 0.121 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.604 4.046 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.435 3.950 0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.949 5.445 -0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.391 6.226 -0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.700 5.558 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.128 3.082 -1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.868 3.117 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.717 2.005 -1.044 1.00 0.00 H new ATOM 89 N GLY A 8 -7.873 4.988 1.207 1.00 0.00 N ATOM 90 CA GLY A 8 -7.026 5.803 2.089 1.00 0.00 C ATOM 91 C GLY A 8 -6.741 7.221 1.621 1.00 0.00 C ATOM 92 O GLY A 8 -7.657 8.040 1.506 1.00 0.00 O ATOM 0 H GLY A 8 -8.344 4.247 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.501 5.854 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.075 5.288 2.222 1.00 0.00 H new ATOM 96 N SER A 9 -5.457 7.474 1.339 1.00 0.00 N ATOM 97 CA SER A 9 -4.989 8.728 0.719 1.00 0.00 C ATOM 98 C SER A 9 -4.062 8.503 -0.490 1.00 0.00 C ATOM 99 O SER A 9 -4.474 8.836 -1.607 1.00 0.00 O ATOM 100 CB SER A 9 -4.399 9.651 1.789 1.00 0.00 C ATOM 101 OG SER A 9 -5.389 10.556 2.234 1.00 0.00 O ATOM 0 H SER A 9 -4.706 6.812 1.534 1.00 0.00 H new ATOM 0 HA SER A 9 -5.852 9.235 0.289 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.028 9.062 2.627 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.548 10.198 1.383 1.00 0.00 H new ATOM 0 HG SER A 9 -5.010 11.144 2.920 1.00 0.00 H new ATOM 107 N PRO A 10 -2.853 7.924 -0.338 1.00 0.00 N ATOM 108 CA PRO A 10 -2.033 7.459 -1.469 1.00 0.00 C ATOM 109 C PRO A 10 -2.648 6.185 -2.085 1.00 0.00 C ATOM 110 O PRO A 10 -3.689 5.726 -1.620 1.00 0.00 O ATOM 111 CB PRO A 10 -0.664 7.175 -0.840 1.00 0.00 C ATOM 112 CG PRO A 10 -1.045 6.660 0.545 1.00 0.00 C ATOM 113 CD PRO A 10 -2.218 7.560 0.921 1.00 0.00 C ATOM 0 HA PRO A 10 -1.968 8.183 -2.281 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.101 6.435 -1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.047 8.072 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.331 5.609 0.522 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.221 6.751 1.253 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.917 7.040 1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.876 8.445 1.458 1.00 0.00 H new ATOM 121 N GLU A 11 -2.004 5.533 -3.057 1.00 0.00 N ATOM 122 CA GLU A 11 -2.397 4.232 -3.560 1.00 0.00 C ATOM 123 C GLU A 11 -2.050 3.093 -2.577 1.00 0.00 C ATOM 124 O GLU A 11 -2.961 2.531 -1.972 1.00 0.00 O ATOM 125 CB GLU A 11 -1.794 4.064 -4.961 1.00 0.00 C ATOM 126 CG GLU A 11 -2.224 2.727 -5.524 1.00 0.00 C ATOM 127 CD GLU A 11 -1.809 2.539 -6.981 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.588 2.584 -7.280 1.00 0.00 O ATOM 129 OE2 GLU A 11 -2.699 2.268 -7.824 1.00 0.00 O ATOM 0 H GLU A 11 -1.178 5.911 -3.520 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.482 4.170 -3.646 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.126 4.872 -5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.707 4.120 -4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.792 1.928 -4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.307 2.636 -5.445 1.00 0.00 H new ATOM 136 N CYS A 12 -0.776 2.737 -2.351 1.00 0.00 N ATOM 137 CA CYS A 12 -0.442 1.603 -1.459 1.00 0.00 C ATOM 138 C CYS A 12 0.986 1.609 -0.856 1.00 0.00 C ATOM 139 O CYS A 12 1.087 1.694 0.371 1.00 0.00 O ATOM 140 CB CYS A 12 -0.812 0.280 -2.163 1.00 0.00 C ATOM 141 SG CYS A 12 -0.518 -1.273 -1.264 1.00 0.00 S ATOM 0 H CYS A 12 0.031 3.205 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.052 1.720 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.870 0.322 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.258 0.234 -3.101 1.00 0.00 H new ATOM 146 N PRO A 13 2.100 1.582 -1.620 1.00 0.00 N ATOM 147 CA PRO A 13 3.448 1.395 -1.062 1.00 0.00 C ATOM 148 C PRO A 13 3.893 2.362 0.060 1.00 0.00 C ATOM 149 O PRO A 13 4.511 1.875 1.013 1.00 0.00 O ATOM 150 CB PRO A 13 4.417 1.400 -2.250 1.00 0.00 C ATOM 151 CG PRO A 13 3.617 1.953 -3.427 1.00 0.00 C ATOM 152 CD PRO A 13 2.165 1.647 -3.069 1.00 0.00 C ATOM 0 HA PRO A 13 3.444 0.447 -0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.289 2.020 -2.042 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.783 0.395 -2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.780 3.024 -3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.905 1.476 -4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.500 2.421 -3.452 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.847 0.704 -3.514 1.00 0.00 H new ATOM 160 N PRO A 14 3.563 3.673 0.056 1.00 0.00 N ATOM 161 CA PRO A 14 3.938 4.571 1.154 1.00 0.00 C ATOM 162 C PRO A 14 3.052 4.388 2.398 1.00 0.00 C ATOM 163 O PRO A 14 3.455 4.781 3.495 1.00 0.00 O ATOM 164 CB PRO A 14 3.827 5.982 0.571 1.00 0.00 C ATOM 165 CG PRO A 14 2.684 5.841 -0.427 1.00 0.00 C ATOM 166 CD PRO A 14 2.881 4.433 -0.987 1.00 0.00 C ATOM 0 HA PRO A 14 4.946 4.358 1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.605 6.722 1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.752 6.294 0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.713 5.950 0.055 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.738 6.597 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.924 3.977 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.473 4.457 -1.902 1.00 0.00 H new ATOM 174 N LYS A 15 1.873 3.756 2.260 1.00 0.00 N ATOM 175 CA LYS A 15 0.999 3.401 3.387 1.00 0.00 C ATOM 176 C LYS A 15 1.204 1.971 3.923 1.00 0.00 C ATOM 177 O LYS A 15 0.680 1.681 4.992 1.00 0.00 O ATOM 178 CB LYS A 15 -0.476 3.797 3.144 1.00 0.00 C ATOM 179 CG LYS A 15 -1.250 3.025 2.057 1.00 0.00 C ATOM 180 CD LYS A 15 -2.781 3.075 2.289 1.00 0.00 C ATOM 181 CE LYS A 15 -3.519 4.181 1.555 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.926 3.780 0.199 1.00 0.00 N ATOM 0 H LYS A 15 1.499 3.476 1.354 1.00 0.00 H new ATOM 0 HA LYS A 15 1.326 4.023 4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.014 3.683 4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.502 4.856 2.888 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.018 3.446 1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.919 1.987 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.207 2.117 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.965 3.186 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.402 4.467 2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.880 5.062 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.011 4.625 -0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.212 3.140 -0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.843 3.292 0.242 1.00 0.00 H new ATOM 196 N CYS A 16 1.996 1.102 3.278 1.00 0.00 N ATOM 197 CA CYS A 16 2.270 -0.262 3.780 1.00 0.00 C ATOM 198 C CYS A 16 3.008 -0.302 5.139 1.00 0.00 C ATOM 199 O CYS A 16 2.849 -1.265 5.890 1.00 0.00 O ATOM 200 CB CYS A 16 3.118 -1.050 2.764 1.00 0.00 C ATOM 201 SG CYS A 16 2.367 -1.445 1.163 1.00 0.00 S ATOM 0 H CYS A 16 2.465 1.318 2.398 1.00 0.00 H new ATOM 0 HA CYS A 16 1.287 -0.711 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.029 -0.482 2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.418 -1.987 3.233 1.00 0.00 H new ATOM 206 N ARG A 17 3.846 0.702 5.449 1.00 0.00 N ATOM 207 CA ARG A 17 4.629 0.826 6.692 1.00 0.00 C ATOM 208 C ARG A 17 5.050 2.270 6.977 1.00 0.00 C ATOM 209 O ARG A 17 4.995 3.113 6.084 1.00 0.00 O ATOM 210 CB ARG A 17 5.862 -0.091 6.637 1.00 0.00 C ATOM 211 CG ARG A 17 6.817 0.212 5.475 1.00 0.00 C ATOM 212 CD ARG A 17 8.139 -0.554 5.561 1.00 0.00 C ATOM 213 NE ARG A 17 7.971 -2.011 5.738 1.00 0.00 N ATOM 214 CZ ARG A 17 8.872 -2.853 6.211 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.074 -2.491 6.542 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.566 -4.104 6.357 1.00 0.00 N ATOM 0 H ARG A 17 4.003 1.484 4.813 1.00 0.00 H new ATOM 0 HA ARG A 17 3.982 0.515 7.513 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.409 -0.003 7.575 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.529 -1.126 6.559 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.323 -0.034 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.026 1.282 5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.714 -0.371 4.653 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.723 -0.161 6.393 1.00 0.00 H new ATOM 0 HE ARG A 17 7.070 -2.406 5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.359 -1.517 6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.733 -3.181 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.634 -4.433 6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.258 -4.759 6.722 1.00 0.00 H new ATOM 230 N ALA A 18 5.537 2.530 8.189 1.00 0.00 N ATOM 231 CA ALA A 18 5.810 3.873 8.719 1.00 0.00 C ATOM 232 C ALA A 18 6.859 4.705 7.941 1.00 0.00 C ATOM 233 O ALA A 18 6.836 5.937 8.013 1.00 0.00 O ATOM 234 CB ALA A 18 6.235 3.689 10.179 1.00 0.00 C ATOM 0 H ALA A 18 5.761 1.790 8.854 1.00 0.00 H new ATOM 0 HA ALA A 18 4.899 4.462 8.612 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.450 4.662 10.621 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.430 3.208 10.735 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.128 3.065 10.222 1.00 0.00 H new ATOM 240 N GLN A 19 7.756 4.049 7.201 1.00 0.00 N ATOM 241 CA GLN A 19 8.804 4.640 6.344 1.00 0.00 C ATOM 242 C GLN A 19 8.637 4.326 4.836 1.00 0.00 C ATOM 243 O GLN A 19 9.492 4.665 4.015 1.00 0.00 O ATOM 244 CB GLN A 19 10.184 4.236 6.877 1.00 0.00 C ATOM 245 CG GLN A 19 10.454 2.727 6.809 1.00 0.00 C ATOM 246 CD GLN A 19 9.947 1.950 8.022 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.782 1.577 8.107 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.772 1.695 9.011 1.00 0.00 N ATOM 0 H GLN A 19 7.777 3.029 7.178 1.00 0.00 H new ATOM 0 HA GLN A 19 8.701 5.724 6.401 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.951 4.759 6.307 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.275 4.566 7.912 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.985 2.325 5.911 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.527 2.564 6.709 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.744 1.999 8.955 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.441 1.193 9.835 1.00 0.00 H new ATOM 257 N GLY A 20 7.542 3.651 4.479 1.00 0.00 N ATOM 258 CA GLY A 20 7.207 3.203 3.126 1.00 0.00 C ATOM 259 C GLY A 20 7.984 1.987 2.594 1.00 0.00 C ATOM 260 O GLY A 20 9.082 1.654 3.045 1.00 0.00 O ATOM 0 H GLY A 20 6.829 3.389 5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.143 2.967 3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.367 4.036 2.441 1.00 0.00 H new ATOM 264 N CYS A 21 7.350 1.312 1.633 1.00 0.00 N ATOM 265 CA CYS A 21 7.790 0.085 0.959 1.00 0.00 C ATOM 266 C CYS A 21 8.114 0.309 -0.532 1.00 0.00 C ATOM 267 O CYS A 21 7.756 1.343 -1.097 1.00 0.00 O ATOM 268 CB CYS A 21 6.657 -0.944 1.085 1.00 0.00 C ATOM 269 SG CYS A 21 6.670 -2.007 2.550 1.00 0.00 S ATOM 0 H CYS A 21 6.449 1.631 1.278 1.00 0.00 H new ATOM 0 HA CYS A 21 8.709 -0.261 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.708 -0.407 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.681 -1.583 0.203 1.00 0.00 H new ATOM 274 N LYS A 22 8.722 -0.689 -1.200 1.00 0.00 N ATOM 275 CA LYS A 22 9.124 -0.611 -2.621 1.00 0.00 C ATOM 276 C LYS A 22 7.945 -0.373 -3.576 1.00 0.00 C ATOM 277 O LYS A 22 7.913 0.633 -4.278 1.00 0.00 O ATOM 278 CB LYS A 22 9.913 -1.868 -3.055 1.00 0.00 C ATOM 279 CG LYS A 22 11.136 -2.193 -2.182 1.00 0.00 C ATOM 280 CD LYS A 22 11.955 -3.348 -2.781 1.00 0.00 C ATOM 281 CE LYS A 22 13.106 -3.820 -1.878 1.00 0.00 C ATOM 282 NZ LYS A 22 12.631 -4.674 -0.767 1.00 0.00 N ATOM 0 H LYS A 22 8.951 -1.583 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 22 9.774 0.261 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.239 -2.725 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.244 -1.735 -4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.765 -1.308 -2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.808 -2.459 -1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.291 -4.189 -2.978 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.364 -3.033 -3.741 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.830 -4.374 -2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.625 -2.952 -1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.469 -4.088 0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.742 -5.138 -1.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.348 -5.397 -0.554 1.00 0.00 H new ATOM 296 N ASN A 23 6.978 -1.296 -3.605 1.00 0.00 N ATOM 297 CA ASN A 23 5.830 -1.295 -4.523 1.00 0.00 C ATOM 298 C ASN A 23 4.639 -2.053 -3.910 1.00 0.00 C ATOM 299 O ASN A 23 4.819 -2.874 -3.007 1.00 0.00 O ATOM 300 CB ASN A 23 6.264 -1.934 -5.857 1.00 0.00 C ATOM 301 CG ASN A 23 5.450 -1.542 -7.080 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.353 -1.001 -7.007 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.973 -1.807 -8.250 1.00 0.00 N ATOM 0 H ASN A 23 6.971 -2.093 -2.968 1.00 0.00 H new ATOM 0 HA ASN A 23 5.504 -0.270 -4.701 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.306 -1.673 -6.040 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.221 -3.018 -5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.467 -1.563 -9.102 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.886 -2.257 -8.310 1.00 0.00 H new ATOM 310 N GLY A 24 3.439 -1.806 -4.427 1.00 0.00 N ATOM 311 CA GLY A 24 2.179 -2.379 -3.944 1.00 0.00 C ATOM 312 C GLY A 24 0.942 -1.867 -4.690 1.00 0.00 C ATOM 313 O GLY A 24 0.995 -0.842 -5.372 1.00 0.00 O ATOM 0 H GLY A 24 3.309 -1.180 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.225 -3.464 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.071 -2.154 -2.883 1.00 0.00 H new ATOM 317 N LYS A 25 -0.175 -2.589 -4.571 1.00 0.00 N ATOM 318 CA LYS A 25 -1.401 -2.398 -5.367 1.00 0.00 C ATOM 319 C LYS A 25 -2.649 -2.744 -4.540 1.00 0.00 C ATOM 320 O LYS A 25 -2.563 -3.518 -3.586 1.00 0.00 O ATOM 321 CB LYS A 25 -1.252 -3.300 -6.612 1.00 0.00 C ATOM 322 CG LYS A 25 -2.050 -2.935 -7.875 1.00 0.00 C ATOM 323 CD LYS A 25 -1.353 -1.934 -8.820 1.00 0.00 C ATOM 324 CE LYS A 25 -1.320 -0.509 -8.263 1.00 0.00 C ATOM 325 NZ LYS A 25 -0.588 0.440 -9.131 1.00 0.00 N ATOM 0 H LYS A 25 -0.259 -3.350 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.529 -1.358 -5.668 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.196 -3.324 -6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.531 -4.314 -6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.261 -3.849 -8.430 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.010 -2.517 -7.572 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.333 -2.269 -9.006 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.868 -1.931 -9.781 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.342 -0.155 -8.129 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.855 -0.522 -7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.395 1.315 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.310 0.012 -9.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.165 0.661 -9.968 1.00 0.00 H new ATOM 339 N CYS A 26 -3.814 -2.196 -4.882 1.00 0.00 N ATOM 340 CA CYS A 26 -5.064 -2.531 -4.194 1.00 0.00 C ATOM 341 C CYS A 26 -5.636 -3.884 -4.653 1.00 0.00 C ATOM 342 O CYS A 26 -5.730 -4.174 -5.849 1.00 0.00 O ATOM 343 CB CYS A 26 -6.089 -1.393 -4.323 1.00 0.00 C ATOM 344 SG CYS A 26 -5.578 0.195 -3.601 1.00 0.00 S ATOM 0 H CYS A 26 -3.920 -1.515 -5.634 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.833 -2.643 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.307 -1.240 -5.380 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.019 -1.707 -3.848 1.00 0.00 H new ATOM 349 N MET A 27 -6.042 -4.694 -3.672 1.00 0.00 N ATOM 350 CA MET A 27 -6.805 -5.935 -3.839 1.00 0.00 C ATOM 351 C MET A 27 -8.306 -5.621 -3.697 1.00 0.00 C ATOM 352 O MET A 27 -8.765 -4.634 -4.268 1.00 0.00 O ATOM 353 CB MET A 27 -6.232 -6.978 -2.854 1.00 0.00 C ATOM 354 CG MET A 27 -6.582 -8.433 -3.203 1.00 0.00 C ATOM 355 SD MET A 27 -6.229 -8.985 -4.899 1.00 0.00 S ATOM 356 CE MET A 27 -4.524 -8.410 -5.123 1.00 0.00 C ATOM 0 H MET A 27 -5.838 -4.493 -2.693 1.00 0.00 H new ATOM 0 HA MET A 27 -6.707 -6.376 -4.831 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.147 -6.874 -2.823 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.602 -6.757 -1.853 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.043 -9.085 -2.516 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.645 -8.580 -3.014 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.134 -8.786 -6.069 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.506 -7.320 -5.131 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.906 -8.777 -4.304 1.00 0.00 H new ATOM 366 N ASN A 28 -9.079 -6.374 -2.904 1.00 0.00 N ATOM 367 CA ASN A 28 -10.452 -6.001 -2.539 1.00 0.00 C ATOM 368 C ASN A 28 -10.417 -4.901 -1.450 1.00 0.00 C ATOM 369 O ASN A 28 -10.594 -5.169 -0.260 1.00 0.00 O ATOM 370 CB ASN A 28 -11.225 -7.274 -2.140 1.00 0.00 C ATOM 371 CG ASN A 28 -12.710 -7.025 -1.938 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.225 -5.942 -2.176 1.00 0.00 O ATOM 373 ND2 ASN A 28 -13.458 -8.028 -1.549 1.00 0.00 N ATOM 0 H ASN A 28 -8.771 -7.258 -2.498 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.990 -5.566 -3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.091 -8.032 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.801 -7.677 -1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.465 -7.903 -1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.033 -8.934 -1.349 1.00 0.00 H new ATOM 380 N ARG A 29 -10.060 -3.679 -1.874 1.00 0.00 N ATOM 381 CA ARG A 29 -9.719 -2.465 -1.101 1.00 0.00 C ATOM 382 C ARG A 29 -8.763 -2.616 0.097 1.00 0.00 C ATOM 383 O ARG A 29 -8.641 -1.710 0.918 1.00 0.00 O ATOM 384 CB ARG A 29 -10.962 -1.610 -0.844 1.00 0.00 C ATOM 385 CG ARG A 29 -11.999 -2.347 -0.004 1.00 0.00 C ATOM 386 CD ARG A 29 -13.140 -1.403 0.333 1.00 0.00 C ATOM 387 NE ARG A 29 -14.262 -2.162 0.892 1.00 0.00 N ATOM 388 CZ ARG A 29 -14.992 -1.866 1.947 1.00 0.00 C ATOM 389 NH1 ARG A 29 -14.887 -0.744 2.606 1.00 0.00 N ATOM 390 NH2 ARG A 29 -15.858 -2.742 2.349 1.00 0.00 N ATOM 0 H ARG A 29 -9.995 -3.493 -2.875 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.060 -1.902 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.671 -0.691 -0.336 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.406 -1.321 -1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.377 -3.212 -0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.541 -2.723 0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.804 -0.652 1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.460 -0.870 -0.562 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.507 -3.024 0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.211 -0.040 2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.481 -0.571 3.417 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.957 -3.627 1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.441 -2.547 3.163 1.00 0.00 H new ATOM 404 N LYS A 30 -8.010 -3.718 0.165 1.00 0.00 N ATOM 405 CA LYS A 30 -6.857 -3.917 1.065 1.00 0.00 C ATOM 406 C LYS A 30 -5.557 -3.671 0.287 1.00 0.00 C ATOM 407 O LYS A 30 -5.523 -3.874 -0.929 1.00 0.00 O ATOM 408 CB LYS A 30 -6.900 -5.318 1.702 1.00 0.00 C ATOM 409 CG LYS A 30 -8.110 -5.579 2.616 1.00 0.00 C ATOM 410 CD LYS A 30 -8.196 -4.617 3.814 1.00 0.00 C ATOM 411 CE LYS A 30 -9.302 -3.570 3.655 1.00 0.00 C ATOM 412 NZ LYS A 30 -9.241 -2.564 4.739 1.00 0.00 N ATOM 0 H LYS A 30 -8.189 -4.530 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.901 -3.200 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.897 -6.063 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.988 -5.466 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.024 -5.496 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.061 -6.603 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.373 -5.191 4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.238 -4.111 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.203 -3.075 2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.276 -4.060 3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.205 -2.266 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.779 -2.980 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.696 -1.739 4.416 1.00 0.00 H new ATOM 426 N CYS A 31 -4.505 -3.199 0.955 1.00 0.00 N ATOM 427 CA CYS A 31 -3.256 -2.779 0.299 1.00 0.00 C ATOM 428 C CYS A 31 -2.242 -3.931 0.254 1.00 0.00 C ATOM 429 O CYS A 31 -1.633 -4.273 1.262 1.00 0.00 O ATOM 430 CB CYS A 31 -2.740 -1.508 0.996 1.00 0.00 C ATOM 431 SG CYS A 31 -1.031 -0.960 0.695 1.00 0.00 S ATOM 0 H CYS A 31 -4.490 -3.095 1.970 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.433 -2.527 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.401 -0.688 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.853 -1.654 2.070 1.00 0.00 H new ATOM 436 N LYS A 32 -2.063 -4.539 -0.925 1.00 0.00 N ATOM 437 CA LYS A 32 -1.133 -5.652 -1.151 1.00 0.00 C ATOM 438 C LYS A 32 0.239 -5.096 -1.533 1.00 0.00 C ATOM 439 O LYS A 32 0.454 -4.704 -2.681 1.00 0.00 O ATOM 440 CB LYS A 32 -1.736 -6.573 -2.233 1.00 0.00 C ATOM 441 CG LYS A 32 -0.961 -7.869 -2.529 1.00 0.00 C ATOM 442 CD LYS A 32 -0.933 -8.858 -1.350 1.00 0.00 C ATOM 443 CE LYS A 32 0.346 -8.727 -0.515 1.00 0.00 C ATOM 444 NZ LYS A 32 1.398 -9.668 -0.952 1.00 0.00 N ATOM 0 H LYS A 32 -2.571 -4.265 -1.766 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.989 -6.247 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.748 -6.840 -1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.820 -6.005 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.409 -8.360 -3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.063 -7.615 -2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.800 -8.686 -0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.014 -9.876 -1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.722 -7.706 -0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.113 -8.908 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.637 -10.309 -0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.053 -10.223 -1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.245 -9.135 -1.234 1.00 0.00 H new ATOM 458 N CYS A 33 1.179 -5.071 -0.591 1.00 0.00 N ATOM 459 CA CYS A 33 2.573 -4.763 -0.908 1.00 0.00 C ATOM 460 C CYS A 33 3.232 -5.945 -1.651 1.00 0.00 C ATOM 461 O CYS A 33 2.924 -7.110 -1.400 1.00 0.00 O ATOM 462 CB CYS A 33 3.340 -4.275 0.332 1.00 0.00 C ATOM 463 SG CYS A 33 3.812 -2.525 0.202 1.00 0.00 S ATOM 0 H CYS A 33 1.002 -5.260 0.396 1.00 0.00 H new ATOM 0 HA CYS A 33 2.608 -3.922 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.723 -4.418 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.235 -4.882 0.466 1.00 0.00 H new ATOM 468 N TYR A 34 4.098 -5.644 -2.620 1.00 0.00 N ATOM 469 CA TYR A 34 4.633 -6.634 -3.570 1.00 0.00 C ATOM 470 C TYR A 34 5.997 -7.210 -3.174 1.00 0.00 C ATOM 471 O TYR A 34 6.211 -8.422 -3.269 1.00 0.00 O ATOM 472 CB TYR A 34 4.765 -5.979 -4.954 1.00 0.00 C ATOM 473 CG TYR A 34 3.514 -5.787 -5.792 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.221 -6.120 -5.334 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.684 -5.322 -7.107 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.122 -6.058 -6.211 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.589 -5.250 -7.983 1.00 0.00 C ATOM 478 CZ TYR A 34 1.307 -5.651 -7.551 1.00 0.00 C ATOM 479 OH TYR A 34 0.266 -5.678 -8.427 1.00 0.00 O ATOM 0 H TYR A 34 4.454 -4.700 -2.773 1.00 0.00 H new ATOM 0 HA TYR A 34 3.928 -7.465 -3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.222 -5.000 -4.814 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.465 -6.577 -5.537 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.075 -6.423 -4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.663 -5.018 -7.446 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.136 -6.322 -5.859 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.728 -4.887 -8.990 1.00 0.00 H new ATOM 0 HH TYR A 34 0.569 -5.364 -9.305 1.00 0.00 H new ATOM 489 N TYR A 35 6.911 -6.323 -2.773 1.00 0.00 N ATOM 490 CA TYR A 35 8.342 -6.601 -2.570 1.00 0.00 C ATOM 491 C TYR A 35 8.883 -6.031 -1.243 1.00 0.00 C ATOM 492 O TYR A 35 10.015 -5.557 -1.183 1.00 0.00 O ATOM 493 CB TYR A 35 9.140 -6.068 -3.779 1.00 0.00 C ATOM 494 CG TYR A 35 8.657 -6.477 -5.161 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.493 -7.839 -5.483 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.427 -5.495 -6.146 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.089 -8.217 -6.777 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.049 -5.869 -7.449 1.00 0.00 C ATOM 499 CZ TYR A 35 7.881 -7.234 -7.767 1.00 0.00 C ATOM 500 OH TYR A 35 7.535 -7.607 -9.026 1.00 0.00 O ATOM 0 H TYR A 35 6.669 -5.353 -2.572 1.00 0.00 H new ATOM 0 HA TYR A 35 8.467 -7.681 -2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.142 -4.979 -3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.175 -6.394 -3.672 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.678 -8.595 -4.734 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.542 -4.450 -5.899 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.938 -9.260 -7.012 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.888 -5.114 -8.204 1.00 0.00 H new ATOM 0 HH TYR A 35 7.428 -6.810 -9.586 1.00 0.00 H new ATOM 510 N CYS A 36 8.048 -5.956 -0.204 1.00 0.00 N ATOM 511 CA CYS A 36 8.386 -5.388 1.104 1.00 0.00 C ATOM 512 C CYS A 36 7.420 -5.887 2.187 1.00 0.00 C ATOM 513 O CYS A 36 7.902 -6.332 3.249 1.00 0.00 O ATOM 514 CB CYS A 36 8.392 -3.865 0.944 1.00 0.00 C ATOM 515 SG CYS A 36 8.499 -2.885 2.459 1.00 0.00 S ATOM 516 OXT CYS A 36 6.193 -5.941 1.926 1.00 0.00 O ATOM 0 H CYS A 36 7.089 -6.299 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 36 9.371 -5.712 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.232 -3.594 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.483 -3.576 0.416 1.00 0.00 H new