USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 120:sc= 0.404 USER MOD Set 1.2: A 20 LYS NZ :NH3+ -121:sc= 0.379 (180deg=-0.0642) USER MOD Single : A 1 CYS N :NH3+ 166:sc= 0.572 (180deg=0.478) USER MOD Single : A 4 SER OG : rot -66:sc= 0.48 USER MOD Single : A 12 SER OG : rot 180:sc= -0.137 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.38) USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= -0.536 (180deg=-1.62!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.816 -1.156 2.295 1.00 0.00 N ATOM 2 CA CYS A 1 6.361 -0.764 0.960 1.00 0.00 C ATOM 3 C CYS A 1 6.236 0.753 0.825 1.00 0.00 C ATOM 4 O CYS A 1 7.166 1.411 0.396 1.00 0.00 O ATOM 5 CB CYS A 1 5.551 -1.458 -0.127 1.00 0.00 C ATOM 6 SG CYS A 1 6.228 -2.936 -0.915 1.00 0.00 S ATOM 0 H3 CYS A 1 5.669 -2.185 2.321 1.00 0.00 H new ATOM 0 HA CYS A 1 7.406 -1.057 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.586 -1.727 0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.358 -0.726 -0.911 1.00 0.00 H new ATOM 11 N GLY A 2 5.083 1.257 1.198 1.00 0.00 N ATOM 12 CA GLY A 2 4.838 2.717 1.116 1.00 0.00 C ATOM 13 C GLY A 2 3.914 3.157 2.245 1.00 0.00 C ATOM 14 O GLY A 2 4.377 3.515 3.311 1.00 0.00 O ATOM 0 H GLY A 2 4.301 0.709 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.783 3.256 1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.392 2.965 0.153 1.00 0.00 H new ATOM 18 N GLU A 3 2.635 3.099 1.964 1.00 0.00 N ATOM 19 CA GLU A 3 1.582 3.504 2.955 1.00 0.00 C ATOM 20 C GLU A 3 0.168 3.439 2.359 1.00 0.00 C ATOM 21 O GLU A 3 -0.034 2.962 1.261 1.00 0.00 O ATOM 22 CB GLU A 3 1.825 4.952 3.436 1.00 0.00 C ATOM 23 CG GLU A 3 1.525 5.079 4.953 1.00 0.00 C ATOM 24 CD GLU A 3 0.777 6.398 5.213 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.407 6.420 4.918 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.428 7.311 5.692 1.00 0.00 O ATOM 0 H GLU A 3 2.266 2.780 1.068 1.00 0.00 H new ATOM 0 HA GLU A 3 1.652 2.800 3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.858 5.238 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.191 5.639 2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.924 4.234 5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.454 5.056 5.523 1.00 0.00 H new ATOM 33 N SER A 4 -0.767 3.949 3.123 1.00 0.00 N ATOM 34 CA SER A 4 -2.200 3.973 2.717 1.00 0.00 C ATOM 35 C SER A 4 -2.483 4.429 1.290 1.00 0.00 C ATOM 36 O SER A 4 -1.805 5.259 0.716 1.00 0.00 O ATOM 37 CB SER A 4 -2.987 4.881 3.670 1.00 0.00 C ATOM 38 OG SER A 4 -2.576 4.504 4.977 1.00 0.00 O ATOM 0 H SER A 4 -0.586 4.361 4.038 1.00 0.00 H new ATOM 0 HA SER A 4 -2.514 2.930 2.767 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.771 5.932 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.061 4.747 3.542 1.00 0.00 H new ATOM 0 HG SER A 4 -2.871 3.588 5.161 1.00 0.00 H new ATOM 44 N CYS A 5 -3.524 3.815 0.801 1.00 0.00 N ATOM 45 CA CYS A 5 -4.048 4.040 -0.567 1.00 0.00 C ATOM 46 C CYS A 5 -5.379 4.802 -0.523 1.00 0.00 C ATOM 47 O CYS A 5 -6.197 4.704 -1.418 1.00 0.00 O ATOM 48 CB CYS A 5 -4.186 2.664 -1.182 1.00 0.00 C ATOM 49 SG CYS A 5 -2.874 1.477 -0.798 1.00 0.00 S ATOM 0 H CYS A 5 -4.059 3.127 1.331 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.382 4.661 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.137 2.239 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.238 2.777 -2.265 1.00 0.00 H new ATOM 54 N VAL A 6 -5.530 5.546 0.539 1.00 0.00 N ATOM 55 CA VAL A 6 -6.763 6.362 0.759 1.00 0.00 C ATOM 56 C VAL A 6 -6.630 7.687 0.003 1.00 0.00 C ATOM 57 O VAL A 6 -7.354 7.938 -0.940 1.00 0.00 O ATOM 58 CB VAL A 6 -6.929 6.604 2.286 1.00 0.00 C ATOM 59 CG1 VAL A 6 -8.179 7.472 2.555 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.104 5.247 2.996 1.00 0.00 C ATOM 0 H VAL A 6 -4.835 5.625 1.281 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.645 5.842 0.385 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.045 7.118 2.663 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.285 7.635 3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.070 8.432 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.065 6.962 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.221 5.409 4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.989 4.744 2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.226 4.627 2.817 1.00 0.00 H new ATOM 70 N TRP A 7 -5.698 8.489 0.453 1.00 0.00 N ATOM 71 CA TRP A 7 -5.435 9.817 -0.171 1.00 0.00 C ATOM 72 C TRP A 7 -5.057 9.637 -1.646 1.00 0.00 C ATOM 73 O TRP A 7 -5.491 10.376 -2.507 1.00 0.00 O ATOM 74 CB TRP A 7 -4.292 10.491 0.586 1.00 0.00 C ATOM 75 CG TRP A 7 -4.290 11.992 0.269 1.00 0.00 C ATOM 76 CD1 TRP A 7 -3.614 12.588 -0.759 1.00 0.00 C ATOM 77 CD2 TRP A 7 -4.962 12.955 0.961 1.00 0.00 C ATOM 78 NE1 TRP A 7 -3.907 13.860 -0.638 1.00 0.00 N ATOM 79 CE2 TRP A 7 -4.705 14.184 0.356 1.00 0.00 C ATOM 80 CE3 TRP A 7 -5.790 12.891 2.080 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -5.275 15.347 0.870 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -6.360 14.053 2.593 1.00 0.00 C ATOM 83 CH2 TRP A 7 -6.102 15.281 1.989 1.00 0.00 C ATOM 0 H TRP A 7 -5.095 8.271 1.246 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.330 10.437 -0.119 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.408 10.334 1.658 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.339 10.046 0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.984 12.119 -1.500 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.536 14.561 -1.280 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.990 11.939 2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.076 16.299 0.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.002 14.002 3.460 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.543 16.182 2.388 1.00 0.00 H new ATOM 94 N ILE A 8 -4.245 8.634 -1.859 1.00 0.00 N ATOM 95 CA ILE A 8 -3.760 8.290 -3.220 1.00 0.00 C ATOM 96 C ILE A 8 -3.206 6.845 -3.191 1.00 0.00 C ATOM 97 O ILE A 8 -2.337 6.555 -2.391 1.00 0.00 O ATOM 98 CB ILE A 8 -2.649 9.313 -3.638 1.00 0.00 C ATOM 99 CG1 ILE A 8 -2.069 8.925 -5.029 1.00 0.00 C ATOM 100 CG2 ILE A 8 -1.506 9.378 -2.585 1.00 0.00 C ATOM 101 CD1 ILE A 8 -1.364 10.137 -5.663 1.00 0.00 C ATOM 0 H ILE A 8 -3.891 8.025 -1.122 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.568 8.344 -3.950 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.107 10.301 -3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.365 8.100 -4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.870 8.577 -5.682 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.754 10.098 -2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.915 9.688 -1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.048 8.394 -2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.961 9.856 -6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.079 10.950 -5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.551 10.465 -5.015 1.00 0.00 H new ATOM 113 N PRO A 9 -3.709 5.973 -4.041 1.00 0.00 N ATOM 114 CA PRO A 9 -3.129 4.611 -4.220 1.00 0.00 C ATOM 115 C PRO A 9 -1.742 4.710 -4.862 1.00 0.00 C ATOM 116 O PRO A 9 -1.485 5.609 -5.641 1.00 0.00 O ATOM 117 CB PRO A 9 -4.118 3.842 -5.097 1.00 0.00 C ATOM 118 CG PRO A 9 -5.155 4.857 -5.611 1.00 0.00 C ATOM 119 CD PRO A 9 -4.896 6.205 -4.920 1.00 0.00 C ATOM 0 HA PRO A 9 -2.988 4.094 -3.271 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.602 3.363 -5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.604 3.051 -4.526 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.077 4.964 -6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.165 4.509 -5.397 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.698 6.990 -5.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.761 6.522 -4.338 1.00 0.00 H new ATOM 127 N CYS A 10 -0.891 3.780 -4.509 1.00 0.00 N ATOM 128 CA CYS A 10 0.495 3.777 -5.073 1.00 0.00 C ATOM 129 C CYS A 10 0.495 3.461 -6.576 1.00 0.00 C ATOM 130 O CYS A 10 -0.527 3.139 -7.154 1.00 0.00 O ATOM 131 CB CYS A 10 1.347 2.729 -4.332 1.00 0.00 C ATOM 132 SG CYS A 10 0.597 1.140 -3.891 1.00 0.00 S ATOM 0 H CYS A 10 -1.095 3.023 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 10 0.916 4.773 -4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.221 2.520 -4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.708 3.189 -3.412 1.00 0.00 H new ATOM 137 N ILE A 11 1.664 3.570 -7.151 1.00 0.00 N ATOM 138 CA ILE A 11 1.868 3.304 -8.606 1.00 0.00 C ATOM 139 C ILE A 11 3.088 2.388 -8.736 1.00 0.00 C ATOM 140 O ILE A 11 3.006 1.300 -9.275 1.00 0.00 O ATOM 141 CB ILE A 11 2.118 4.649 -9.359 1.00 0.00 C ATOM 142 CG1 ILE A 11 2.637 5.775 -8.402 1.00 0.00 C ATOM 143 CG2 ILE A 11 0.799 5.107 -10.023 1.00 0.00 C ATOM 144 CD1 ILE A 11 3.384 6.851 -9.209 1.00 0.00 C ATOM 0 H ILE A 11 2.513 3.841 -6.655 1.00 0.00 H new ATOM 0 HA ILE A 11 0.988 2.831 -9.043 1.00 0.00 H new ATOM 0 HB ILE A 11 2.889 4.475 -10.110 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.799 6.225 -7.869 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.300 5.347 -7.650 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.964 6.046 -10.551 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.464 4.347 -10.729 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.037 5.251 -9.257 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.741 7.629 -8.535 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.233 6.398 -9.721 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.708 7.289 -9.944 1.00 0.00 H new ATOM 156 N SER A 12 4.188 2.878 -8.224 1.00 0.00 N ATOM 157 CA SER A 12 5.470 2.126 -8.257 1.00 0.00 C ATOM 158 C SER A 12 5.338 0.878 -7.382 1.00 0.00 C ATOM 159 O SER A 12 5.529 -0.235 -7.834 1.00 0.00 O ATOM 160 CB SER A 12 6.589 3.052 -7.736 1.00 0.00 C ATOM 161 OG SER A 12 6.134 3.564 -6.489 1.00 0.00 O ATOM 0 H SER A 12 4.248 3.791 -7.774 1.00 0.00 H new ATOM 0 HA SER A 12 5.713 1.810 -9.271 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.523 2.503 -7.614 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.784 3.860 -8.440 1.00 0.00 H new ATOM 0 HG SER A 12 6.814 4.161 -6.113 1.00 0.00 H new ATOM 167 N ALA A 13 5.005 1.127 -6.143 1.00 0.00 N ATOM 168 CA ALA A 13 4.828 0.034 -5.150 1.00 0.00 C ATOM 169 C ALA A 13 3.623 -0.841 -5.523 1.00 0.00 C ATOM 170 O ALA A 13 3.627 -2.028 -5.267 1.00 0.00 O ATOM 171 CB ALA A 13 4.623 0.657 -3.764 1.00 0.00 C ATOM 0 H ALA A 13 4.845 2.064 -5.773 1.00 0.00 H new ATOM 0 HA ALA A 13 5.715 -0.600 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.492 -0.134 -3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.495 1.257 -3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.737 1.291 -3.778 1.00 0.00 H new ATOM 177 N ALA A 14 2.627 -0.233 -6.121 1.00 0.00 N ATOM 178 CA ALA A 14 1.400 -0.993 -6.528 1.00 0.00 C ATOM 179 C ALA A 14 1.739 -2.206 -7.413 1.00 0.00 C ATOM 180 O ALA A 14 1.002 -3.172 -7.438 1.00 0.00 O ATOM 181 CB ALA A 14 0.464 -0.047 -7.289 1.00 0.00 C ATOM 0 H ALA A 14 2.610 0.762 -6.346 1.00 0.00 H new ATOM 0 HA ALA A 14 0.918 -1.371 -5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.433 -0.588 -7.591 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.185 0.786 -6.644 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.973 0.334 -8.174 1.00 0.00 H new ATOM 187 N LEU A 15 2.845 -2.114 -8.110 1.00 0.00 N ATOM 188 CA LEU A 15 3.288 -3.221 -9.003 1.00 0.00 C ATOM 189 C LEU A 15 3.745 -4.423 -8.159 1.00 0.00 C ATOM 190 O LEU A 15 3.032 -5.403 -8.056 1.00 0.00 O ATOM 191 CB LEU A 15 4.439 -2.694 -9.888 1.00 0.00 C ATOM 192 CG LEU A 15 3.886 -1.662 -10.912 1.00 0.00 C ATOM 193 CD1 LEU A 15 4.996 -0.660 -11.284 1.00 0.00 C ATOM 194 CD2 LEU A 15 3.419 -2.392 -12.190 1.00 0.00 C ATOM 0 H LEU A 15 3.466 -1.305 -8.095 1.00 0.00 H new ATOM 0 HA LEU A 15 2.467 -3.555 -9.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.204 -2.229 -9.266 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.915 -3.522 -10.413 1.00 0.00 H new ATOM 0 HG LEU A 15 3.044 -1.133 -10.465 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.608 0.063 -12.002 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.330 -0.138 -10.387 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.836 -1.195 -11.726 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.033 -1.665 -12.904 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.261 -2.924 -12.633 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.633 -3.104 -11.936 1.00 0.00 H new ATOM 206 N GLY A 16 4.917 -4.309 -7.580 1.00 0.00 N ATOM 207 CA GLY A 16 5.476 -5.405 -6.732 1.00 0.00 C ATOM 208 C GLY A 16 4.563 -5.631 -5.524 1.00 0.00 C ATOM 209 O GLY A 16 4.060 -6.715 -5.305 1.00 0.00 O ATOM 0 H GLY A 16 5.518 -3.489 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.561 -6.323 -7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.481 -5.145 -6.399 1.00 0.00 H new ATOM 213 N CYS A 17 4.389 -4.568 -4.780 1.00 0.00 N ATOM 214 CA CYS A 17 3.527 -4.596 -3.563 1.00 0.00 C ATOM 215 C CYS A 17 2.048 -4.558 -3.982 1.00 0.00 C ATOM 216 O CYS A 17 1.733 -4.659 -5.154 1.00 0.00 O ATOM 217 CB CYS A 17 3.870 -3.377 -2.694 1.00 0.00 C ATOM 218 SG CYS A 17 5.546 -2.700 -2.800 1.00 0.00 S ATOM 0 H CYS A 17 4.819 -3.663 -4.971 1.00 0.00 H new ATOM 0 HA CYS A 17 3.702 -5.509 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.171 -2.580 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.684 -3.646 -1.654 1.00 0.00 H new ATOM 223 N SER A 18 1.189 -4.412 -3.007 1.00 0.00 N ATOM 224 CA SER A 18 -0.280 -4.359 -3.278 1.00 0.00 C ATOM 225 C SER A 18 -0.973 -3.425 -2.284 1.00 0.00 C ATOM 226 O SER A 18 -0.507 -3.225 -1.179 1.00 0.00 O ATOM 227 CB SER A 18 -0.859 -5.779 -3.157 1.00 0.00 C ATOM 228 OG SER A 18 -2.198 -5.656 -3.617 1.00 0.00 O ATOM 0 H SER A 18 1.445 -4.326 -2.023 1.00 0.00 H new ATOM 0 HA SER A 18 -0.450 -3.974 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.295 -6.490 -3.761 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.824 -6.136 -2.128 1.00 0.00 H new ATOM 0 HG SER A 18 -2.332 -6.239 -4.393 1.00 0.00 H new ATOM 234 N CYS A 19 -2.079 -2.887 -2.728 1.00 0.00 N ATOM 235 CA CYS A 19 -2.874 -1.954 -1.880 1.00 0.00 C ATOM 236 C CYS A 19 -4.093 -2.700 -1.328 1.00 0.00 C ATOM 237 O CYS A 19 -5.055 -2.948 -2.030 1.00 0.00 O ATOM 238 CB CYS A 19 -3.302 -0.751 -2.736 1.00 0.00 C ATOM 239 SG CYS A 19 -2.282 0.735 -2.580 1.00 0.00 S ATOM 0 H CYS A 19 -2.469 -3.058 -3.655 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.281 -1.592 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.305 -1.057 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.328 -0.492 -2.476 1.00 0.00 H new ATOM 244 N LYS A 20 -3.993 -3.032 -0.066 1.00 0.00 N ATOM 245 CA LYS A 20 -5.083 -3.765 0.647 1.00 0.00 C ATOM 246 C LYS A 20 -5.263 -3.135 2.031 1.00 0.00 C ATOM 247 O LYS A 20 -4.294 -2.779 2.675 1.00 0.00 O ATOM 248 CB LYS A 20 -4.685 -5.248 0.783 1.00 0.00 C ATOM 249 CG LYS A 20 -4.749 -5.928 -0.604 1.00 0.00 C ATOM 250 CD LYS A 20 -4.401 -7.427 -0.461 1.00 0.00 C ATOM 251 CE LYS A 20 -4.806 -8.176 -1.744 1.00 0.00 C ATOM 252 NZ LYS A 20 -4.018 -7.674 -2.907 1.00 0.00 N ATOM 0 H LYS A 20 -3.181 -2.820 0.514 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.019 -3.700 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.679 -5.329 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.355 -5.753 1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.746 -5.814 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.052 -5.446 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.333 -7.547 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.920 -7.851 0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.639 -9.246 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.871 -8.040 -1.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.666 -7.304 -3.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.380 -6.915 -2.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.458 -8.453 -3.309 1.00 0.00 H new ATOM 266 N ASN A 21 -6.505 -3.022 2.435 1.00 0.00 N ATOM 267 CA ASN A 21 -6.862 -2.425 3.762 1.00 0.00 C ATOM 268 C ASN A 21 -6.110 -1.102 3.986 1.00 0.00 C ATOM 269 O ASN A 21 -5.298 -0.982 4.883 1.00 0.00 O ATOM 270 CB ASN A 21 -6.513 -3.447 4.877 1.00 0.00 C ATOM 271 CG ASN A 21 -7.307 -3.100 6.145 1.00 0.00 C ATOM 272 OD1 ASN A 21 -6.986 -2.173 6.862 1.00 0.00 O ATOM 273 ND2 ASN A 21 -8.350 -3.820 6.456 1.00 0.00 N ATOM 0 H ASN A 21 -7.308 -3.327 1.885 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.929 -2.204 3.786 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.753 -4.458 4.548 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.443 -3.425 5.086 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.888 -3.603 7.295 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.627 -4.600 5.860 1.00 0.00 H new ATOM 280 N LYS A 22 -6.424 -0.155 3.135 1.00 0.00 N ATOM 281 CA LYS A 22 -5.812 1.215 3.172 1.00 0.00 C ATOM 282 C LYS A 22 -4.308 1.226 3.528 1.00 0.00 C ATOM 283 O LYS A 22 -3.863 1.998 4.355 1.00 0.00 O ATOM 284 CB LYS A 22 -6.633 2.089 4.188 1.00 0.00 C ATOM 285 CG LYS A 22 -6.781 1.409 5.576 1.00 0.00 C ATOM 286 CD LYS A 22 -7.445 2.368 6.586 1.00 0.00 C ATOM 287 CE LYS A 22 -8.978 2.184 6.589 1.00 0.00 C ATOM 288 NZ LYS A 22 -9.560 2.630 5.291 1.00 0.00 N ATOM 0 H LYS A 22 -7.106 -0.280 2.387 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.863 1.628 2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.142 3.054 4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.623 2.285 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.379 0.503 5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.801 1.107 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.050 2.182 7.585 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.198 3.399 6.332 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.224 1.137 6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.417 2.755 7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.548 2.920 5.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.013 3.434 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.525 1.847 4.608 1.00 0.00 H new ATOM 302 N VAL A 23 -3.579 0.340 2.890 1.00 0.00 N ATOM 303 CA VAL A 23 -2.111 0.209 3.098 1.00 0.00 C ATOM 304 C VAL A 23 -1.474 -0.318 1.794 1.00 0.00 C ATOM 305 O VAL A 23 -1.981 -1.274 1.238 1.00 0.00 O ATOM 306 CB VAL A 23 -1.917 -0.753 4.325 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.227 -2.095 3.970 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.106 -0.019 5.409 1.00 0.00 C ATOM 0 H VAL A 23 -3.961 -0.318 2.211 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.619 1.156 3.320 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.912 -1.015 4.684 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.129 -2.703 4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.828 -2.629 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.238 -1.897 3.557 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.965 -0.677 6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.134 0.265 5.006 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.644 0.875 5.723 1.00 0.00 H new ATOM 318 N CYS A 24 -0.401 0.291 1.338 1.00 0.00 N ATOM 319 CA CYS A 24 0.255 -0.190 0.070 1.00 0.00 C ATOM 320 C CYS A 24 1.478 -1.029 0.461 1.00 0.00 C ATOM 321 O CYS A 24 2.605 -0.634 0.234 1.00 0.00 O ATOM 322 CB CYS A 24 0.718 1.005 -0.799 1.00 0.00 C ATOM 323 SG CYS A 24 1.659 0.548 -2.278 1.00 0.00 S ATOM 0 H CYS A 24 0.047 1.093 1.782 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.459 -0.777 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.159 1.575 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.330 1.667 -0.186 1.00 0.00 H new ATOM 328 N TYR A 25 1.204 -2.170 1.043 1.00 0.00 N ATOM 329 CA TYR A 25 2.285 -3.106 1.492 1.00 0.00 C ATOM 330 C TYR A 25 2.316 -4.389 0.653 1.00 0.00 C ATOM 331 O TYR A 25 1.351 -4.739 0.003 1.00 0.00 O ATOM 332 CB TYR A 25 2.045 -3.475 2.955 1.00 0.00 C ATOM 333 CG TYR A 25 2.146 -2.274 3.929 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.574 -1.008 3.549 1.00 0.00 C ATOM 335 CD2 TYR A 25 1.784 -2.468 5.247 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.633 0.021 4.461 1.00 0.00 C ATOM 337 CE2 TYR A 25 1.844 -1.437 6.159 1.00 0.00 C ATOM 338 CZ TYR A 25 2.269 -0.185 5.773 1.00 0.00 C ATOM 339 OH TYR A 25 2.329 0.850 6.682 1.00 0.00 O ATOM 0 H TYR A 25 0.257 -2.500 1.230 1.00 0.00 H new ATOM 0 HA TYR A 25 3.242 -2.600 1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.056 -3.924 3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.769 -4.233 3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.864 -0.829 2.524 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.449 -3.443 5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.968 0.998 4.145 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.555 -1.612 7.185 1.00 0.00 H new ATOM 0 HH TYR A 25 2.036 0.531 7.561 1.00 0.00 H new ATOM 349 N ARG A 26 3.446 -5.048 0.707 1.00 0.00 N ATOM 350 CA ARG A 26 3.640 -6.323 -0.053 1.00 0.00 C ATOM 351 C ARG A 26 3.520 -7.459 0.973 1.00 0.00 C ATOM 352 O ARG A 26 4.475 -8.130 1.312 1.00 0.00 O ATOM 353 CB ARG A 26 5.044 -6.304 -0.726 1.00 0.00 C ATOM 354 CG ARG A 26 5.105 -7.331 -1.891 1.00 0.00 C ATOM 355 CD ARG A 26 5.742 -8.651 -1.426 1.00 0.00 C ATOM 356 NE ARG A 26 6.197 -9.398 -2.640 1.00 0.00 N ATOM 357 CZ ARG A 26 6.716 -10.597 -2.550 1.00 0.00 C ATOM 358 NH1 ARG A 26 6.851 -11.179 -1.387 1.00 0.00 N ATOM 359 NH2 ARG A 26 7.089 -11.187 -3.652 1.00 0.00 N ATOM 0 H ARG A 26 4.255 -4.753 1.254 1.00 0.00 H new ATOM 0 HA ARG A 26 2.902 -6.455 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.259 -5.304 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.811 -6.538 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.100 -7.520 -2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.682 -6.916 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.584 -8.455 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.022 -9.244 -0.862 1.00 0.00 H new ATOM 0 HE ARG A 26 6.101 -8.964 -3.558 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.551 -10.699 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.256 -12.113 -1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.973 -10.714 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.497 -12.121 -3.617 1.00 0.00 H new ATOM 373 N ASN A 27 2.304 -7.615 1.433 1.00 0.00 N ATOM 374 CA ASN A 27 1.952 -8.659 2.444 1.00 0.00 C ATOM 375 C ASN A 27 2.656 -8.399 3.791 1.00 0.00 C ATOM 376 O ASN A 27 3.640 -9.027 4.135 1.00 0.00 O ATOM 377 CB ASN A 27 2.343 -10.060 1.878 1.00 0.00 C ATOM 378 CG ASN A 27 1.657 -11.150 2.711 1.00 0.00 C ATOM 379 OD1 ASN A 27 2.261 -11.767 3.566 1.00 0.00 O ATOM 380 ND2 ASN A 27 0.399 -11.416 2.493 1.00 0.00 N ATOM 0 H ASN A 27 1.514 -7.041 1.138 1.00 0.00 H new ATOM 0 HA ASN A 27 0.879 -8.624 2.632 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.042 -10.140 0.833 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.425 -10.189 1.909 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.072 -12.138 3.039 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.114 -10.902 1.777 1.00 0.00 H new ATOM 387 N GLY A 28 2.104 -7.452 4.509 1.00 0.00 N ATOM 388 CA GLY A 28 2.634 -7.056 5.847 1.00 0.00 C ATOM 389 C GLY A 28 3.938 -6.243 5.861 1.00 0.00 C ATOM 390 O GLY A 28 4.224 -5.613 6.861 1.00 0.00 O ATOM 0 H GLY A 28 1.284 -6.923 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.866 -6.476 6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.792 -7.962 6.432 1.00 0.00 H new ATOM 394 N ILE A 29 4.692 -6.256 4.787 1.00 0.00 N ATOM 395 CA ILE A 29 5.971 -5.474 4.773 1.00 0.00 C ATOM 396 C ILE A 29 5.705 -4.037 4.256 1.00 0.00 C ATOM 397 O ILE A 29 5.113 -3.873 3.206 1.00 0.00 O ATOM 398 CB ILE A 29 7.003 -6.226 3.865 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.435 -5.643 4.058 1.00 0.00 C ATOM 400 CG2 ILE A 29 6.625 -6.117 2.382 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.068 -6.195 5.348 1.00 0.00 C ATOM 0 H ILE A 29 4.482 -6.767 3.930 1.00 0.00 H new ATOM 0 HA ILE A 29 6.379 -5.391 5.780 1.00 0.00 H new ATOM 0 HB ILE A 29 6.987 -7.274 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.058 -5.899 3.201 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.389 -4.555 4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.361 -6.649 1.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.640 -6.557 2.224 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.605 -5.068 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.068 -5.779 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.453 -5.916 6.203 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.132 -7.281 5.286 1.00 0.00 H new ATOM 413 N PRO A 30 6.137 -3.032 4.990 1.00 0.00 N ATOM 414 CA PRO A 30 5.847 -1.616 4.638 1.00 0.00 C ATOM 415 C PRO A 30 6.578 -1.197 3.356 1.00 0.00 C ATOM 416 O PRO A 30 7.766 -0.937 3.362 1.00 0.00 O ATOM 417 CB PRO A 30 6.275 -0.786 5.849 1.00 0.00 C ATOM 418 CG PRO A 30 7.083 -1.716 6.772 1.00 0.00 C ATOM 419 CD PRO A 30 6.949 -3.152 6.238 1.00 0.00 C ATOM 0 HA PRO A 30 4.789 -1.465 4.424 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.878 0.067 5.538 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.404 -0.388 6.370 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.130 -1.414 6.794 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.711 -1.654 7.795 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.926 -3.588 6.031 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.459 -3.799 6.966 1.00 0.00 H new TER 427 PRO A 30