USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 1 ARG N :NH3+ -139:sc= -0.373 (180deg=-2.37!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.124 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -51:sc= 0.866 USER MOD Single : A 14 GLN : amide:sc= -0.832 K(o=-0.83,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.083 5.183 6.650 1.00 0.00 N ATOM 2 CA ARG A 1 -4.722 5.784 6.762 1.00 0.00 C ATOM 3 C ARG A 1 -3.711 4.965 5.955 1.00 0.00 C ATOM 4 O ARG A 1 -3.732 3.750 5.965 1.00 0.00 O ATOM 5 CB ARG A 1 -4.382 5.730 8.252 1.00 0.00 C ATOM 6 CG ARG A 1 -5.511 6.368 9.061 1.00 0.00 C ATOM 7 CD ARG A 1 -4.928 7.415 10.012 1.00 0.00 C ATOM 8 NE ARG A 1 -4.074 6.643 10.956 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.350 7.268 11.845 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.293 8.572 11.845 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.679 6.587 12.734 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.789 5.939 6.543 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.119 4.557 5.821 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.292 4.634 7.508 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.691 6.802 6.373 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.237 4.696 8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.445 6.254 8.440 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.235 6.832 8.392 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.044 5.604 9.627 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.345 8.159 9.470 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.716 7.951 10.541 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.054 5.624 10.908 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.815 9.105 11.149 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.727 9.058 12.541 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.721 5.568 12.734 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.113 7.074 13.429 1.00 0.00 H new ATOM 27 N CYS A 2 -2.823 5.623 5.264 1.00 0.00 N ATOM 28 CA CYS A 2 -1.801 4.892 4.460 1.00 0.00 C ATOM 29 C CYS A 2 -1.264 3.692 5.243 1.00 0.00 C ATOM 30 O CYS A 2 -1.186 3.711 6.456 1.00 0.00 O ATOM 31 CB CYS A 2 -0.704 5.920 4.211 1.00 0.00 C ATOM 32 SG CYS A 2 0.019 6.451 5.782 1.00 0.00 S ATOM 0 H CYS A 2 -2.760 6.640 5.220 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.205 4.493 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.069 5.491 3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.114 6.780 3.681 1.00 0.00 H new ATOM 37 N LEU A 3 -0.903 2.641 4.556 1.00 0.00 N ATOM 38 CA LEU A 3 -0.382 1.434 5.262 1.00 0.00 C ATOM 39 C LEU A 3 1.148 1.441 5.271 1.00 0.00 C ATOM 40 O LEU A 3 1.774 1.720 4.268 1.00 0.00 O ATOM 41 CB LEU A 3 -0.900 0.240 4.459 1.00 0.00 C ATOM 42 CG LEU A 3 -2.373 0.449 4.106 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.536 0.426 2.586 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.209 -0.675 4.723 1.00 0.00 C ATOM 0 H LEU A 3 -0.946 2.566 3.540 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.709 1.400 6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.312 0.121 3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.782 -0.677 5.037 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.710 1.409 4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.585 0.575 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.938 1.223 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.201 -0.536 2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.259 -0.527 4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.874 -1.635 4.331 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.090 -0.664 5.806 1.00 0.00 H new ATOM 56 N PRO A 4 1.700 1.122 6.410 1.00 0.00 N ATOM 57 CA PRO A 4 3.176 1.084 6.553 1.00 0.00 C ATOM 58 C PRO A 4 3.737 -0.165 5.868 1.00 0.00 C ATOM 59 O PRO A 4 3.082 -1.186 5.797 1.00 0.00 O ATOM 60 CB PRO A 4 3.385 1.013 8.064 1.00 0.00 C ATOM 61 CG PRO A 4 2.126 0.410 8.605 1.00 0.00 C ATOM 62 CD PRO A 4 1.011 0.774 7.656 1.00 0.00 C ATOM 0 HA PRO A 4 3.678 1.938 6.098 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.253 0.403 8.313 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.560 2.003 8.485 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.223 -0.673 8.687 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.918 0.788 9.606 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.323 -0.059 7.512 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.424 1.611 8.034 1.00 0.00 H new ATOM 70 N SER A 5 4.939 -0.091 5.360 1.00 0.00 N ATOM 71 CA SER A 5 5.541 -1.275 4.682 1.00 0.00 C ATOM 72 C SER A 5 5.193 -2.556 5.442 1.00 0.00 C ATOM 73 O SER A 5 4.818 -2.522 6.598 1.00 0.00 O ATOM 74 CB SER A 5 7.049 -1.031 4.715 1.00 0.00 C ATOM 75 OG SER A 5 7.313 0.333 4.412 1.00 0.00 O ATOM 0 H SER A 5 5.530 0.740 5.386 1.00 0.00 H new ATOM 0 HA SER A 5 5.169 -1.396 3.665 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.448 -1.280 5.698 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.549 -1.678 3.995 1.00 0.00 H new ATOM 0 HG SER A 5 8.280 0.492 4.434 1.00 0.00 H new ATOM 81 N GLY A 6 5.309 -3.685 4.801 1.00 0.00 N ATOM 82 CA GLY A 6 4.979 -4.964 5.486 1.00 0.00 C ATOM 83 C GLY A 6 3.504 -5.296 5.263 1.00 0.00 C ATOM 84 O GLY A 6 2.944 -6.152 5.919 1.00 0.00 O ATOM 0 H GLY A 6 5.618 -3.777 3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.606 -5.768 5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.187 -4.882 6.553 1.00 0.00 H new ATOM 88 N LYS A 7 2.869 -4.628 4.338 1.00 0.00 N ATOM 89 CA LYS A 7 1.429 -4.913 4.072 1.00 0.00 C ATOM 90 C LYS A 7 1.229 -5.233 2.589 1.00 0.00 C ATOM 91 O LYS A 7 2.070 -4.947 1.769 1.00 0.00 O ATOM 92 CB LYS A 7 0.690 -3.631 4.455 1.00 0.00 C ATOM 93 CG LYS A 7 -0.304 -3.928 5.582 1.00 0.00 C ATOM 94 CD LYS A 7 0.457 -4.200 6.881 1.00 0.00 C ATOM 95 CE LYS A 7 -0.036 -3.245 7.973 1.00 0.00 C ATOM 96 NZ LYS A 7 0.841 -3.516 9.147 1.00 0.00 N ATOM 0 H LYS A 7 3.283 -3.899 3.757 1.00 0.00 H new ATOM 0 HA LYS A 7 1.062 -5.770 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.402 -2.871 4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.164 -3.230 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.981 -3.084 5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.918 -4.790 5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.307 -5.234 7.193 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.527 -4.067 6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.042 -2.206 7.653 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.084 -3.427 8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.564 -2.899 9.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.740 -4.511 9.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.831 -3.328 8.891 1.00 0.00 H new ATOM 110 N ALA A 8 0.131 -5.839 2.240 1.00 0.00 N ATOM 111 CA ALA A 8 -0.106 -6.180 0.806 1.00 0.00 C ATOM 112 C ALA A 8 -0.876 -5.069 0.091 1.00 0.00 C ATOM 113 O ALA A 8 -2.086 -4.995 0.162 1.00 0.00 O ATOM 114 CB ALA A 8 -0.925 -7.470 0.839 1.00 0.00 C ATOM 0 H ALA A 8 -0.613 -6.114 2.882 1.00 0.00 H new ATOM 0 HA ALA A 8 0.830 -6.298 0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.142 -7.789 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.358 -8.248 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.860 -7.294 1.371 1.00 0.00 H new ATOM 120 N CYS A 9 -0.188 -4.219 -0.624 1.00 0.00 N ATOM 121 CA CYS A 9 -0.896 -3.140 -1.365 1.00 0.00 C ATOM 122 C CYS A 9 -1.341 -3.691 -2.725 1.00 0.00 C ATOM 123 O CYS A 9 -0.590 -3.722 -3.679 1.00 0.00 O ATOM 124 CB CYS A 9 0.123 -2.006 -1.518 1.00 0.00 C ATOM 125 SG CYS A 9 1.541 -2.571 -2.490 1.00 0.00 S ATOM 0 H CYS A 9 0.827 -4.226 -0.726 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.788 -2.779 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.344 -1.150 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.456 -1.671 -0.536 1.00 0.00 H new ATOM 130 N ALA A 10 -2.554 -4.150 -2.810 1.00 0.00 N ATOM 131 CA ALA A 10 -3.045 -4.728 -4.094 1.00 0.00 C ATOM 132 C ALA A 10 -4.035 -3.783 -4.764 1.00 0.00 C ATOM 133 O ALA A 10 -5.211 -4.068 -4.870 1.00 0.00 O ATOM 134 CB ALA A 10 -3.733 -6.035 -3.704 1.00 0.00 C ATOM 0 H ALA A 10 -3.230 -4.151 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.235 -4.888 -4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.123 -6.522 -4.598 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.014 -6.693 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.554 -5.824 -3.019 1.00 0.00 H new ATOM 140 N GLY A 11 -3.565 -2.663 -5.222 1.00 0.00 N ATOM 141 CA GLY A 11 -4.476 -1.700 -5.895 1.00 0.00 C ATOM 142 C GLY A 11 -3.862 -0.303 -5.867 1.00 0.00 C ATOM 143 O GLY A 11 -4.388 0.593 -5.242 1.00 0.00 O ATOM 0 H GLY A 11 -2.590 -2.371 -5.161 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.651 -2.010 -6.925 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.445 -1.692 -5.396 1.00 0.00 H new ATOM 147 N VAL A 12 -2.756 -0.116 -6.542 1.00 0.00 N ATOM 148 CA VAL A 12 -2.104 1.231 -6.566 1.00 0.00 C ATOM 149 C VAL A 12 -3.172 2.326 -6.589 1.00 0.00 C ATOM 150 O VAL A 12 -3.007 3.386 -6.020 1.00 0.00 O ATOM 151 CB VAL A 12 -1.274 1.263 -7.855 1.00 0.00 C ATOM 152 CG1 VAL A 12 0.059 0.550 -7.622 1.00 0.00 C ATOM 153 CG2 VAL A 12 -2.036 0.560 -8.982 1.00 0.00 C ATOM 0 H VAL A 12 -2.275 -0.838 -7.078 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.483 1.402 -5.686 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.091 2.300 -8.137 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.649 0.573 -8.538 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.607 1.054 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.127 -0.485 -7.336 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.441 0.586 -9.895 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.225 -0.476 -8.702 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.985 1.069 -9.152 1.00 0.00 H new ATOM 163 N THR A 13 -4.278 2.061 -7.226 1.00 0.00 N ATOM 164 CA THR A 13 -5.374 3.066 -7.269 1.00 0.00 C ATOM 165 C THR A 13 -6.283 2.868 -6.054 1.00 0.00 C ATOM 166 O THR A 13 -7.493 2.907 -6.155 1.00 0.00 O ATOM 167 CB THR A 13 -6.131 2.779 -8.567 1.00 0.00 C ATOM 168 OG1 THR A 13 -7.245 3.656 -8.668 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.621 1.329 -8.568 1.00 0.00 C ATOM 0 H THR A 13 -4.470 1.189 -7.720 1.00 0.00 H new ATOM 0 HA THR A 13 -5.010 4.093 -7.243 1.00 0.00 H new ATOM 0 HB THR A 13 -5.465 2.935 -9.416 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.769 3.615 -7.841 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.160 1.128 -9.494 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.767 0.656 -8.492 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.286 1.169 -7.719 1.00 0.00 H new ATOM 177 N GLN A 14 -5.701 2.645 -4.907 1.00 0.00 N ATOM 178 CA GLN A 14 -6.515 2.430 -3.676 1.00 0.00 C ATOM 179 C GLN A 14 -6.748 3.763 -2.959 1.00 0.00 C ATOM 180 O GLN A 14 -5.973 4.690 -3.088 1.00 0.00 O ATOM 181 CB GLN A 14 -5.672 1.489 -2.807 1.00 0.00 C ATOM 182 CG GLN A 14 -6.420 0.175 -2.585 1.00 0.00 C ATOM 183 CD GLN A 14 -5.653 -0.683 -1.573 1.00 0.00 C ATOM 184 OE1 GLN A 14 -6.200 -1.613 -1.013 1.00 0.00 O ATOM 185 NE2 GLN A 14 -4.401 -0.409 -1.310 1.00 0.00 N ATOM 0 H GLN A 14 -4.691 2.602 -4.769 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.498 2.012 -3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.714 1.295 -3.290 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.456 1.961 -1.848 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -7.427 0.375 -2.220 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.523 -0.361 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.940 0.371 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.886 -0.975 -0.636 1.00 0.00 H new ATOM 194 N LYS A 15 -7.802 3.864 -2.194 1.00 0.00 N ATOM 195 CA LYS A 15 -8.066 5.134 -1.462 1.00 0.00 C ATOM 196 C LYS A 15 -6.957 5.352 -0.436 1.00 0.00 C ATOM 197 O LYS A 15 -6.522 6.460 -0.192 1.00 0.00 O ATOM 198 CB LYS A 15 -9.414 4.926 -0.770 1.00 0.00 C ATOM 199 CG LYS A 15 -10.473 4.567 -1.814 1.00 0.00 C ATOM 200 CD LYS A 15 -11.560 3.706 -1.165 1.00 0.00 C ATOM 201 CE LYS A 15 -12.753 4.588 -0.790 1.00 0.00 C ATOM 202 NZ LYS A 15 -13.386 3.904 0.373 1.00 0.00 N ATOM 0 H LYS A 15 -8.489 3.124 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.089 6.006 -2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.335 4.131 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.705 5.831 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.912 5.474 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.014 4.028 -2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.876 2.921 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.166 3.212 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.432 5.596 -0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.452 4.682 -1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.213 4.450 0.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.687 2.949 0.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.699 3.835 1.151 1.00 0.00 H new ATOM 216 N ILE A 16 -6.486 4.287 0.147 1.00 0.00 N ATOM 217 CA ILE A 16 -5.389 4.397 1.148 1.00 0.00 C ATOM 218 C ILE A 16 -4.230 3.491 0.730 1.00 0.00 C ATOM 219 O ILE A 16 -4.116 2.374 1.194 1.00 0.00 O ATOM 220 CB ILE A 16 -5.993 3.922 2.468 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.851 5.039 3.069 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.870 3.564 3.443 1.00 0.00 C ATOM 223 CD1 ILE A 16 -6.027 6.326 3.155 1.00 0.00 C ATOM 0 H ILE A 16 -6.816 3.338 -0.028 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.000 5.412 1.232 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.613 3.044 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.737 5.202 2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.199 4.751 4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.301 3.225 4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.258 2.769 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.250 4.443 3.623 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.638 7.121 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.155 6.158 3.787 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.701 6.617 2.156 1.00 0.00 H new ATOM 235 N PRO A 17 -3.418 4.003 -0.148 1.00 0.00 N ATOM 236 CA PRO A 17 -2.259 3.233 -0.654 1.00 0.00 C ATOM 237 C PRO A 17 -1.146 3.151 0.392 1.00 0.00 C ATOM 238 O PRO A 17 -1.243 3.691 1.479 1.00 0.00 O ATOM 239 CB PRO A 17 -1.797 4.036 -1.866 1.00 0.00 C ATOM 240 CG PRO A 17 -2.270 5.433 -1.612 1.00 0.00 C ATOM 241 CD PRO A 17 -3.502 5.338 -0.748 1.00 0.00 C ATOM 0 HA PRO A 17 -2.516 2.201 -0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.713 4.000 -1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.221 3.638 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.496 6.017 -1.114 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.497 5.939 -2.551 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.515 6.117 0.014 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.412 5.453 -1.337 1.00 0.00 H new ATOM 249 N CYS A 18 -0.089 2.472 0.058 1.00 0.00 N ATOM 250 CA CYS A 18 1.056 2.333 1.002 1.00 0.00 C ATOM 251 C CYS A 18 1.659 3.705 1.322 1.00 0.00 C ATOM 252 O CYS A 18 2.138 4.407 0.454 1.00 0.00 O ATOM 253 CB CYS A 18 2.059 1.448 0.252 1.00 0.00 C ATOM 254 SG CYS A 18 3.692 1.565 1.024 1.00 0.00 S ATOM 0 H CYS A 18 0.035 2.001 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 18 0.763 1.902 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.718 0.413 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.119 1.757 -0.792 1.00 0.00 H new ATOM 259 N CYS A 19 1.650 4.072 2.575 1.00 0.00 N ATOM 260 CA CYS A 19 2.233 5.381 2.994 1.00 0.00 C ATOM 261 C CYS A 19 3.548 5.540 2.269 1.00 0.00 C ATOM 262 O CYS A 19 3.926 6.606 1.826 1.00 0.00 O ATOM 263 CB CYS A 19 2.458 5.247 4.501 1.00 0.00 C ATOM 264 SG CYS A 19 1.961 6.774 5.331 1.00 0.00 S ATOM 0 H CYS A 19 1.259 3.515 3.335 1.00 0.00 H new ATOM 0 HA CYS A 19 1.604 6.242 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.883 4.407 4.891 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.508 5.037 4.704 1.00 0.00 H new ATOM 269 N GLY A 20 4.211 4.445 2.105 1.00 0.00 N ATOM 270 CA GLY A 20 5.487 4.453 1.354 1.00 0.00 C ATOM 271 C GLY A 20 5.114 4.267 -0.106 1.00 0.00 C ATOM 272 O GLY A 20 4.553 5.149 -0.726 1.00 0.00 O ATOM 0 H GLY A 20 3.924 3.533 2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.022 5.391 1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.145 3.653 1.694 1.00 0.00 H new ATOM 276 N SER A 21 5.366 3.120 -0.656 1.00 0.00 N ATOM 277 CA SER A 21 4.958 2.895 -2.062 1.00 0.00 C ATOM 278 C SER A 21 4.467 1.458 -2.242 1.00 0.00 C ATOM 279 O SER A 21 4.604 0.633 -1.367 1.00 0.00 O ATOM 280 CB SER A 21 6.204 3.163 -2.903 1.00 0.00 C ATOM 281 OG SER A 21 5.836 3.893 -4.066 1.00 0.00 O ATOM 0 H SER A 21 5.832 2.336 -0.199 1.00 0.00 H new ATOM 0 HA SER A 21 4.137 3.547 -2.361 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.935 3.726 -2.322 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.677 2.222 -3.184 1.00 0.00 H new ATOM 0 HG SER A 21 6.633 4.069 -4.608 1.00 0.00 H new ATOM 287 N CYS A 22 3.898 1.150 -3.369 1.00 0.00 N ATOM 288 CA CYS A 22 3.409 -0.239 -3.584 1.00 0.00 C ATOM 289 C CYS A 22 4.304 -0.962 -4.591 1.00 0.00 C ATOM 290 O CYS A 22 4.112 -0.863 -5.787 1.00 0.00 O ATOM 291 CB CYS A 22 1.996 -0.088 -4.144 1.00 0.00 C ATOM 292 SG CYS A 22 1.245 -1.726 -4.301 1.00 0.00 S ATOM 0 H CYS A 22 3.750 1.793 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 22 3.421 -0.823 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.395 0.540 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.027 0.406 -5.115 1.00 0.00 H new ATOM 297 N VAL A 23 5.276 -1.693 -4.121 1.00 0.00 N ATOM 298 CA VAL A 23 6.170 -2.422 -5.067 1.00 0.00 C ATOM 299 C VAL A 23 6.125 -3.917 -4.771 1.00 0.00 C ATOM 300 O VAL A 23 6.121 -4.341 -3.634 1.00 0.00 O ATOM 301 CB VAL A 23 7.592 -1.882 -4.858 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.253 -1.677 -6.221 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.569 -0.542 -4.108 1.00 0.00 C ATOM 0 H VAL A 23 5.490 -1.818 -3.132 1.00 0.00 H new ATOM 0 HA VAL A 23 5.852 -2.272 -6.099 1.00 0.00 H new ATOM 0 HB VAL A 23 8.153 -2.604 -4.264 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.264 -1.293 -6.081 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.296 -2.628 -6.751 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.671 -0.963 -6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.589 -0.183 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.000 0.188 -4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.101 -0.679 -3.133 1.00 0.00 H new ATOM 313 N ARG A 24 6.090 -4.710 -5.796 1.00 0.00 N ATOM 314 CA ARG A 24 6.031 -6.189 -5.617 1.00 0.00 C ATOM 315 C ARG A 24 4.763 -6.578 -4.869 1.00 0.00 C ATOM 316 O ARG A 24 4.728 -7.520 -4.101 1.00 0.00 O ATOM 317 CB ARG A 24 7.287 -6.568 -4.832 1.00 0.00 C ATOM 318 CG ARG A 24 8.427 -6.862 -5.809 1.00 0.00 C ATOM 319 CD ARG A 24 9.770 -6.727 -5.088 1.00 0.00 C ATOM 320 NE ARG A 24 9.803 -7.858 -4.121 1.00 0.00 N ATOM 321 CZ ARG A 24 10.818 -7.996 -3.314 1.00 0.00 C ATOM 322 NH1 ARG A 24 11.009 -7.136 -2.351 1.00 0.00 N ATOM 323 NH2 ARG A 24 11.644 -8.995 -3.468 1.00 0.00 N ATOM 0 H ARG A 24 6.100 -4.397 -6.767 1.00 0.00 H new ATOM 0 HA ARG A 24 6.000 -6.716 -6.571 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.569 -5.757 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.091 -7.442 -4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.321 -7.868 -6.215 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.384 -6.172 -6.651 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.602 -6.783 -5.790 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.849 -5.768 -4.576 1.00 0.00 H new ATOM 0 HE ARG A 24 9.032 -8.525 -4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.364 -6.355 -2.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.803 -7.245 -1.720 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.496 -9.668 -4.220 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.438 -9.102 -2.836 1.00 0.00 H new ATOM 337 N GLY A 25 3.721 -5.853 -5.117 1.00 0.00 N ATOM 338 CA GLY A 25 2.416 -6.141 -4.466 1.00 0.00 C ATOM 339 C GLY A 25 2.555 -5.973 -2.961 1.00 0.00 C ATOM 340 O GLY A 25 1.751 -6.464 -2.193 1.00 0.00 O ATOM 0 H GLY A 25 3.713 -5.057 -5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.649 -5.467 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.095 -7.156 -4.702 1.00 0.00 H new ATOM 344 N LYS A 26 3.572 -5.286 -2.528 1.00 0.00 N ATOM 345 CA LYS A 26 3.751 -5.101 -1.069 1.00 0.00 C ATOM 346 C LYS A 26 4.241 -3.686 -0.737 1.00 0.00 C ATOM 347 O LYS A 26 5.187 -3.187 -1.314 1.00 0.00 O ATOM 348 CB LYS A 26 4.793 -6.143 -0.658 1.00 0.00 C ATOM 349 CG LYS A 26 4.651 -6.443 0.835 1.00 0.00 C ATOM 350 CD LYS A 26 4.920 -7.928 1.090 1.00 0.00 C ATOM 351 CE LYS A 26 6.366 -8.111 1.554 1.00 0.00 C ATOM 352 NZ LYS A 26 6.266 -8.431 3.005 1.00 0.00 N ATOM 0 H LYS A 26 4.280 -4.849 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 26 2.809 -5.226 -0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.658 -7.056 -1.238 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.796 -5.774 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.351 -5.833 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.649 -6.181 1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.233 -8.309 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.743 -8.502 0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.858 -8.914 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.951 -7.207 1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.219 -8.571 3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.799 -7.646 3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.709 -9.300 3.131 1.00 0.00 H new ATOM 366 N CYS A 27 3.605 -3.047 0.210 1.00 0.00 N ATOM 367 CA CYS A 27 4.026 -1.676 0.616 1.00 0.00 C ATOM 368 C CYS A 27 5.487 -1.700 1.071 1.00 0.00 C ATOM 369 O CYS A 27 5.847 -2.392 2.003 1.00 0.00 O ATOM 370 CB CYS A 27 3.097 -1.316 1.779 1.00 0.00 C ATOM 371 SG CYS A 27 3.632 0.238 2.543 1.00 0.00 S ATOM 0 H CYS A 27 2.806 -3.420 0.723 1.00 0.00 H new ATOM 0 HA CYS A 27 3.958 -0.951 -0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.072 -1.220 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.102 -2.115 2.520 1.00 0.00 H new ATOM 376 N SER A 28 6.330 -0.957 0.418 1.00 0.00 N ATOM 377 CA SER A 28 7.768 -0.936 0.806 1.00 0.00 C ATOM 378 C SER A 28 8.093 0.359 1.555 1.00 0.00 C ATOM 379 O SER A 28 9.035 0.352 2.329 1.00 0.00 O ATOM 380 CB SER A 28 8.535 -1.000 -0.513 1.00 0.00 C ATOM 381 OG SER A 28 9.843 -0.481 -0.321 1.00 0.00 O ATOM 382 OXT SER A 28 7.394 1.336 1.339 1.00 0.00 O ATOM 0 H SER A 28 6.086 -0.360 -0.372 1.00 0.00 H new ATOM 0 HA SER A 28 8.030 -1.761 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.588 -2.030 -0.866 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.013 -0.427 -1.279 1.00 0.00 H new ATOM 0 HG SER A 28 10.338 -0.522 -1.166 1.00 0.00 H new