USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 TYR OH : rot -76:sc= 1.21 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 1.12 (180deg=0.474) USER MOD Single : A 10 HIS : no HD1:sc= -0.091 X(o=-0.091,f=-0.57) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0324 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.214 7.873 1.987 1.00 0.00 N ATOM 30 CA LEU A 3 4.242 7.053 3.191 1.00 0.00 C ATOM 31 C LEU A 3 3.917 5.600 2.859 1.00 0.00 C ATOM 32 O LEU A 3 2.899 5.067 3.295 1.00 0.00 O ATOM 33 CB LEU A 3 3.244 7.592 4.221 1.00 0.00 C ATOM 34 CG LEU A 3 3.503 9.024 4.696 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.377 9.495 5.604 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.839 9.115 5.418 1.00 0.00 C ATOM 0 HA LEU A 3 5.246 7.096 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.243 7.545 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.251 6.932 5.089 1.00 0.00 H new ATOM 0 HG LEU A 3 3.539 9.674 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.577 10.515 5.933 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.434 9.468 5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.312 8.840 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.005 10.140 5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.831 8.452 6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.640 8.818 4.741 1.00 0.00 H new ATOM 48 N CYS A 4 4.777 4.976 2.068 1.00 0.00 N ATOM 49 CA CYS A 4 4.583 3.594 1.655 1.00 0.00 C ATOM 50 C CYS A 4 4.452 2.660 2.857 1.00 0.00 C ATOM 51 O CYS A 4 5.201 2.767 3.829 1.00 0.00 O ATOM 52 CB CYS A 4 5.740 3.132 0.776 1.00 0.00 C ATOM 53 SG CYS A 4 6.024 4.147 -0.714 1.00 0.00 S ATOM 0 H CYS A 4 5.623 5.409 1.697 1.00 0.00 H new ATOM 0 HA CYS A 4 3.654 3.553 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.652 3.126 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.555 2.103 0.467 1.00 0.00 H new ATOM 58 N TYR A 5 3.503 1.739 2.775 1.00 0.00 N ATOM 59 CA TYR A 5 3.261 0.778 3.842 1.00 0.00 C ATOM 60 C TYR A 5 2.745 -0.533 3.268 1.00 0.00 C ATOM 61 O TYR A 5 2.337 -0.593 2.111 1.00 0.00 O ATOM 62 CB TYR A 5 2.275 1.343 4.881 1.00 0.00 C ATOM 63 CG TYR A 5 1.041 2.010 4.298 1.00 0.00 C ATOM 64 CD1 TYR A 5 0.215 1.352 3.394 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.707 3.310 4.658 1.00 0.00 C ATOM 66 CE1 TYR A 5 -0.903 1.968 2.867 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.409 3.933 4.136 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.210 3.259 3.241 1.00 0.00 C ATOM 69 OH TYR A 5 -2.317 3.878 2.713 1.00 0.00 O ATOM 0 H TYR A 5 2.882 1.637 1.972 1.00 0.00 H new ATOM 0 HA TYR A 5 4.207 0.586 4.348 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.956 0.532 5.536 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.801 2.067 5.503 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.452 0.341 3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.332 3.843 5.359 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.533 1.441 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.653 4.944 4.428 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.131 4.150 1.790 1.00 0.00 H new ATOM 79 N CYS A 6 2.784 -1.584 4.067 1.00 0.00 N ATOM 80 CA CYS A 6 2.333 -2.892 3.621 1.00 0.00 C ATOM 81 C CYS A 6 0.807 -2.991 3.666 1.00 0.00 C ATOM 82 O CYS A 6 0.215 -3.164 4.738 1.00 0.00 O ATOM 83 CB CYS A 6 2.961 -3.983 4.489 1.00 0.00 C ATOM 84 SG CYS A 6 2.451 -5.678 4.059 1.00 0.00 S ATOM 0 H CYS A 6 3.123 -1.558 5.029 1.00 0.00 H new ATOM 0 HA CYS A 6 2.649 -3.031 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.046 -3.913 4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.704 -3.793 5.531 1.00 0.00 H new ATOM 89 N GLY A 7 0.187 -2.896 2.496 1.00 0.00 N ATOM 90 CA GLY A 7 -1.254 -2.991 2.389 1.00 0.00 C ATOM 91 C GLY A 7 -1.726 -4.421 2.519 1.00 0.00 C ATOM 92 O GLY A 7 -1.129 -5.337 1.944 1.00 0.00 O ATOM 0 H GLY A 7 0.667 -2.753 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.718 -2.382 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.576 -2.586 1.430 1.00 0.00 H new ATOM 96 N LYS A 8 -2.785 -4.618 3.286 1.00 0.00 N ATOM 97 CA LYS A 8 -3.332 -5.945 3.503 1.00 0.00 C ATOM 98 C LYS A 8 -4.419 -6.263 2.485 1.00 0.00 C ATOM 99 O LYS A 8 -5.472 -5.621 2.466 1.00 0.00 O ATOM 100 CB LYS A 8 -3.892 -6.060 4.925 1.00 0.00 C ATOM 101 CG LYS A 8 -2.890 -5.686 6.011 1.00 0.00 C ATOM 102 CD LYS A 8 -1.630 -6.533 5.930 1.00 0.00 C ATOM 103 CE LYS A 8 -0.637 -6.173 7.022 1.00 0.00 C ATOM 104 NZ LYS A 8 -0.190 -4.756 6.927 1.00 0.00 N ATOM 0 H LYS A 8 -3.284 -3.872 3.770 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.526 -6.668 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.768 -5.417 5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.230 -7.083 5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.627 -4.632 5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.351 -5.812 6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.895 -7.587 6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.163 -6.397 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.093 -6.344 7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.229 -6.831 6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.753 -4.660 7.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.147 -4.472 5.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.864 -4.145 7.432 1.00 0.00 H new ATOM 118 N GLY A 9 -4.170 -7.261 1.653 1.00 0.00 N ATOM 119 CA GLY A 9 -5.143 -7.666 0.657 1.00 0.00 C ATOM 120 C GLY A 9 -5.239 -6.735 -0.539 1.00 0.00 C ATOM 121 O GLY A 9 -5.329 -7.201 -1.672 1.00 0.00 O ATOM 0 H GLY A 9 -3.306 -7.802 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.890 -8.666 0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.123 -7.733 1.130 1.00 0.00 H new ATOM 125 N HIS A 10 -5.243 -5.424 -0.300 1.00 0.00 N ATOM 126 CA HIS A 10 -5.354 -4.452 -1.387 1.00 0.00 C ATOM 127 C HIS A 10 -5.151 -3.030 -0.881 1.00 0.00 C ATOM 128 O HIS A 10 -5.498 -2.715 0.258 1.00 0.00 O ATOM 129 CB HIS A 10 -6.727 -4.556 -2.074 1.00 0.00 C ATOM 130 CG HIS A 10 -7.888 -4.190 -1.190 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.173 -4.837 -0.005 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.838 -3.234 -1.329 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.245 -4.300 0.543 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.669 -3.324 -0.237 1.00 0.00 N ATOM 0 H HIS A 10 -5.171 -5.012 0.631 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.570 -4.683 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.733 -3.907 -2.950 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.865 -5.576 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.926 -2.532 -2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.699 -4.607 1.473 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.481 -2.733 -0.059 1.00 0.00 H new ATOM 143 N CYS A 11 -4.605 -2.184 -1.740 1.00 0.00 N ATOM 144 CA CYS A 11 -4.363 -0.786 -1.408 1.00 0.00 C ATOM 145 C CYS A 11 -5.653 0.023 -1.531 1.00 0.00 C ATOM 146 O CYS A 11 -6.637 -0.434 -2.126 1.00 0.00 O ATOM 147 CB CYS A 11 -3.304 -0.192 -2.344 1.00 0.00 C ATOM 148 SG CYS A 11 -1.772 -1.169 -2.458 1.00 0.00 S ATOM 0 H CYS A 11 -4.318 -2.444 -2.684 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.005 -0.739 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.732 -0.092 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.056 0.813 -2.002 1.00 0.00 H new ATOM 153 N LYS A 12 -5.631 1.225 -0.986 1.00 0.00 N ATOM 154 CA LYS A 12 -6.766 2.128 -1.041 1.00 0.00 C ATOM 155 C LYS A 12 -6.814 2.799 -2.411 1.00 0.00 C ATOM 156 O LYS A 12 -5.786 3.249 -2.920 1.00 0.00 O ATOM 157 CB LYS A 12 -6.639 3.185 0.064 1.00 0.00 C ATOM 158 CG LYS A 12 -7.728 4.249 0.054 1.00 0.00 C ATOM 159 CD LYS A 12 -9.065 3.704 0.533 1.00 0.00 C ATOM 160 CE LYS A 12 -10.112 4.806 0.609 1.00 0.00 C ATOM 161 NZ LYS A 12 -11.398 4.321 1.181 1.00 0.00 N ATOM 0 H LYS A 12 -4.823 1.604 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.688 1.568 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.649 2.683 1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.670 3.675 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.427 5.081 0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.839 4.644 -0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.406 2.921 -0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.944 3.246 1.514 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.731 5.625 1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.288 5.207 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.081 5.105 1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.776 3.557 0.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.236 3.962 2.144 1.00 0.00 H new ATOM 175 N ARG A 13 -8.005 2.861 -3.007 1.00 0.00 N ATOM 176 CA ARG A 13 -8.168 3.481 -4.320 1.00 0.00 C ATOM 177 C ARG A 13 -7.704 4.933 -4.279 1.00 0.00 C ATOM 178 O ARG A 13 -8.433 5.818 -3.831 1.00 0.00 O ATOM 179 CB ARG A 13 -9.625 3.406 -4.783 1.00 0.00 C ATOM 180 CG ARG A 13 -10.112 1.990 -5.044 1.00 0.00 C ATOM 181 CD ARG A 13 -11.548 1.978 -5.555 1.00 0.00 C ATOM 182 NE ARG A 13 -11.691 2.674 -6.838 1.00 0.00 N ATOM 183 CZ ARG A 13 -11.221 2.218 -8.004 1.00 0.00 C ATOM 184 NH1 ARG A 13 -10.617 1.034 -8.069 1.00 0.00 N ATOM 185 NH2 ARG A 13 -11.374 2.941 -9.110 1.00 0.00 N ATOM 0 H ARG A 13 -8.866 2.492 -2.603 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.554 2.932 -5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.261 3.866 -4.027 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.738 3.993 -5.694 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.461 1.509 -5.774 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.047 1.407 -4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.883 0.947 -5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.198 2.447 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.183 3.568 -6.841 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.510 0.469 -7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.261 0.692 -8.961 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.849 3.842 -9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.016 2.594 -10.000 1.00 0.00 H new ATOM 199 N GLY A 14 -6.475 5.146 -4.718 1.00 0.00 N ATOM 200 CA GLY A 14 -5.886 6.464 -4.713 1.00 0.00 C ATOM 201 C GLY A 14 -4.377 6.378 -4.654 1.00 0.00 C ATOM 202 O GLY A 14 -3.671 7.167 -5.287 1.00 0.00 O ATOM 0 H GLY A 14 -5.866 4.414 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.189 7.006 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.256 7.029 -3.858 1.00 0.00 H new ATOM 206 N GLU A 15 -3.880 5.405 -3.895 1.00 0.00 N ATOM 207 CA GLU A 15 -2.445 5.203 -3.761 1.00 0.00 C ATOM 208 C GLU A 15 -1.916 4.307 -4.875 1.00 0.00 C ATOM 209 O GLU A 15 -2.688 3.679 -5.599 1.00 0.00 O ATOM 210 CB GLU A 15 -2.093 4.627 -2.390 1.00 0.00 C ATOM 211 CG GLU A 15 -2.947 3.458 -1.954 1.00 0.00 C ATOM 212 CD GLU A 15 -2.636 3.031 -0.537 1.00 0.00 C ATOM 213 OE1 GLU A 15 -1.779 3.672 0.105 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.245 2.055 -0.063 1.00 0.00 O ATOM 0 H GLU A 15 -4.451 4.746 -3.365 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.963 6.177 -3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.050 4.312 -2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.179 5.419 -1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.000 3.730 -2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.786 2.618 -2.630 1.00 0.00 H new ATOM 221 N ARG A 16 -0.600 4.258 -5.015 1.00 0.00 N ATOM 222 CA ARG A 16 0.018 3.444 -6.050 1.00 0.00 C ATOM 223 C ARG A 16 0.788 2.284 -5.439 1.00 0.00 C ATOM 224 O ARG A 16 1.549 2.466 -4.488 1.00 0.00 O ATOM 225 CB ARG A 16 0.964 4.289 -6.909 1.00 0.00 C ATOM 226 CG ARG A 16 1.498 3.555 -8.132 1.00 0.00 C ATOM 227 CD ARG A 16 2.590 4.353 -8.831 1.00 0.00 C ATOM 228 NE ARG A 16 2.982 3.771 -10.121 1.00 0.00 N ATOM 229 CZ ARG A 16 3.593 2.588 -10.275 1.00 0.00 C ATOM 230 NH1 ARG A 16 3.886 1.833 -9.222 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.910 2.161 -11.494 1.00 0.00 N ATOM 0 H ARG A 16 0.058 4.770 -4.428 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.778 3.047 -6.680 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.440 5.187 -7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.804 4.615 -6.296 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.892 2.584 -7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.682 3.366 -8.829 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.243 5.374 -8.989 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.464 4.410 -8.182 1.00 0.00 H new ATOM 0 HE ARG A 16 2.774 4.307 -10.963 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.646 2.152 -8.283 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.351 0.935 -9.352 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.688 2.733 -12.309 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.375 1.261 -11.614 1.00 0.00 H new ATOM 245 N VAL A 17 0.595 1.100 -5.998 1.00 0.00 N ATOM 246 CA VAL A 17 1.278 -0.095 -5.527 1.00 0.00 C ATOM 247 C VAL A 17 2.746 -0.056 -5.938 1.00 0.00 C ATOM 248 O VAL A 17 3.064 0.205 -7.100 1.00 0.00 O ATOM 249 CB VAL A 17 0.628 -1.374 -6.099 1.00 0.00 C ATOM 250 CG1 VAL A 17 1.257 -2.622 -5.495 1.00 0.00 C ATOM 251 CG2 VAL A 17 -0.876 -1.362 -5.871 1.00 0.00 C ATOM 0 H VAL A 17 -0.034 0.940 -6.785 1.00 0.00 H new ATOM 0 HA VAL A 17 1.196 -0.116 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 17 0.809 -1.393 -7.174 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.781 -3.509 -5.914 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.323 -2.639 -5.723 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.118 -2.613 -4.414 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.314 -2.272 -6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.082 -1.311 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.312 -0.494 -6.366 1.00 0.00 H new ATOM 261 N ARG A 18 3.635 -0.312 -4.992 1.00 0.00 N ATOM 262 CA ARG A 18 5.062 -0.310 -5.277 1.00 0.00 C ATOM 263 C ARG A 18 5.531 -1.719 -5.624 1.00 0.00 C ATOM 264 O ARG A 18 6.369 -1.907 -6.503 1.00 0.00 O ATOM 265 CB ARG A 18 5.858 0.239 -4.092 1.00 0.00 C ATOM 266 CG ARG A 18 7.355 0.322 -4.355 1.00 0.00 C ATOM 267 CD ARG A 18 8.104 0.929 -3.178 1.00 0.00 C ATOM 268 NE ARG A 18 7.750 2.333 -2.952 1.00 0.00 N ATOM 269 CZ ARG A 18 8.128 3.345 -3.739 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.903 3.124 -4.799 1.00 0.00 N ATOM 271 NH2 ARG A 18 7.731 4.581 -3.457 1.00 0.00 N ATOM 0 H ARG A 18 3.396 -0.523 -4.023 1.00 0.00 H new ATOM 0 HA ARG A 18 5.238 0.342 -6.133 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.485 1.232 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.684 -0.395 -3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.744 -0.676 -4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.534 0.921 -5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.888 0.354 -2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.177 0.852 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 18 7.176 2.553 -2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.213 2.177 -5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.187 3.902 -5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.141 4.754 -2.643 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.016 5.357 -4.054 1.00 0.00 H new ATOM 285 N GLY A 19 4.976 -2.703 -4.929 1.00 0.00 N ATOM 286 CA GLY A 19 5.338 -4.084 -5.174 1.00 0.00 C ATOM 287 C GLY A 19 4.643 -5.028 -4.217 1.00 0.00 C ATOM 288 O GLY A 19 3.639 -4.669 -3.607 1.00 0.00 O ATOM 0 H GLY A 19 4.279 -2.568 -4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.080 -4.351 -6.199 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.418 -4.199 -5.077 1.00 0.00 H new ATOM 292 N THR A 20 5.176 -6.230 -4.078 1.00 0.00 N ATOM 293 CA THR A 20 4.603 -7.226 -3.189 1.00 0.00 C ATOM 294 C THR A 20 5.187 -7.123 -1.783 1.00 0.00 C ATOM 295 O THR A 20 6.375 -6.856 -1.614 1.00 0.00 O ATOM 296 CB THR A 20 4.842 -8.642 -3.738 1.00 0.00 C ATOM 297 OG1 THR A 20 6.184 -8.745 -4.236 1.00 0.00 O ATOM 298 CG2 THR A 20 3.854 -8.969 -4.847 1.00 0.00 C ATOM 0 H THR A 20 6.011 -6.541 -4.574 1.00 0.00 H new ATOM 0 HA THR A 20 3.532 -7.033 -3.134 1.00 0.00 H new ATOM 0 HB THR A 20 4.696 -9.356 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.335 -9.649 -4.584 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.044 -9.976 -5.218 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.838 -8.912 -4.457 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.971 -8.254 -5.661 1.00 0.00 H new ATOM 306 N CYS A 21 4.347 -7.345 -0.782 1.00 0.00 N ATOM 307 CA CYS A 21 4.782 -7.290 0.609 1.00 0.00 C ATOM 308 C CYS A 21 4.913 -8.703 1.174 1.00 0.00 C ATOM 309 O CYS A 21 5.876 -9.021 1.868 1.00 0.00 O ATOM 310 CB CYS A 21 3.800 -6.464 1.447 1.00 0.00 C ATOM 311 SG CYS A 21 4.124 -6.489 3.243 1.00 0.00 S ATOM 0 H CYS A 21 3.359 -7.565 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 21 5.757 -6.805 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.827 -5.431 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.790 -6.834 1.268 1.00 0.00 H new ATOM 316 N GLY A 22 3.941 -9.550 0.858 1.00 0.00 N ATOM 317 CA GLY A 22 3.962 -10.919 1.329 1.00 0.00 C ATOM 318 C GLY A 22 2.741 -11.681 0.866 1.00 0.00 C ATOM 319 O GLY A 22 2.157 -11.345 -0.167 1.00 0.00 O ATOM 0 H GLY A 22 3.135 -9.310 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.862 -11.416 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.008 -10.930 2.418 1.00 0.00 H new ATOM 323 N ILE A 23 2.338 -12.692 1.627 1.00 0.00 N ATOM 324 CA ILE A 23 1.164 -13.480 1.274 1.00 0.00 C ATOM 325 C ILE A 23 -0.090 -12.618 1.304 1.00 0.00 C ATOM 326 O ILE A 23 -0.531 -12.171 2.361 1.00 0.00 O ATOM 327 CB ILE A 23 0.979 -14.705 2.195 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.085 -14.304 3.673 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.004 -15.777 1.853 1.00 0.00 C ATOM 330 CD1 ILE A 23 0.812 -15.442 4.636 1.00 0.00 C ATOM 0 H ILE A 23 2.803 -12.984 2.487 1.00 0.00 H new ATOM 0 HA ILE A 23 1.327 -13.850 0.262 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.019 -15.111 2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.084 -13.912 3.863 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.382 -13.495 3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.864 -16.636 2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.874 -16.087 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.009 -15.376 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.906 -15.082 5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.197 -15.821 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.531 -16.243 4.466 1.00 0.00 H new ATOM 342 N ARG A 24 -0.636 -12.373 0.118 1.00 0.00 N ATOM 343 CA ARG A 24 -1.827 -11.541 -0.049 1.00 0.00 C ATOM 344 C ARG A 24 -1.560 -10.127 0.481 1.00 0.00 C ATOM 345 O ARG A 24 -2.476 -9.407 0.877 1.00 0.00 O ATOM 346 CB ARG A 24 -3.032 -12.177 0.662 1.00 0.00 C ATOM 347 CG ARG A 24 -4.371 -11.551 0.295 1.00 0.00 C ATOM 348 CD ARG A 24 -5.514 -12.161 1.095 1.00 0.00 C ATOM 349 NE ARG A 24 -5.708 -13.586 0.803 1.00 0.00 N ATOM 350 CZ ARG A 24 -6.196 -14.062 -0.347 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.582 -13.229 -1.310 1.00 0.00 N ATOM 352 NH2 ARG A 24 -6.311 -15.375 -0.526 1.00 0.00 N ATOM 0 H ARG A 24 -0.267 -12.745 -0.757 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.062 -11.471 -1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.062 -13.240 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.889 -12.097 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.333 -10.477 0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.558 -11.689 -0.770 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.315 -12.036 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.435 -11.620 0.877 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.453 -14.259 1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.506 -12.221 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.953 -13.598 -2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.027 -16.017 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.683 -15.739 -1.403 1.00 0.00 H new ATOM 366 N PHE A 25 -0.290 -9.733 0.480 1.00 0.00 N ATOM 367 CA PHE A 25 0.106 -8.413 0.953 1.00 0.00 C ATOM 368 C PHE A 25 0.877 -7.687 -0.137 1.00 0.00 C ATOM 369 O PHE A 25 1.659 -8.300 -0.868 1.00 0.00 O ATOM 370 CB PHE A 25 0.976 -8.511 2.211 1.00 0.00 C ATOM 371 CG PHE A 25 0.320 -9.192 3.383 1.00 0.00 C ATOM 372 CD1 PHE A 25 -1.049 -9.109 3.586 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.083 -9.913 4.288 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.644 -9.733 4.665 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.494 -10.539 5.370 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.871 -10.450 5.558 1.00 0.00 C ATOM 0 H PHE A 25 0.484 -10.312 0.155 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.799 -7.859 1.202 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.891 -9.049 1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.270 -7.505 2.511 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.658 -8.549 2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.151 -9.986 4.146 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.712 -9.661 4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.101 -11.097 6.068 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.334 -10.940 6.402 1.00 0.00 H new ATOM 386 N LEU A 26 0.663 -6.390 -0.247 1.00 0.00 N ATOM 387 CA LEU A 26 1.342 -5.595 -1.262 1.00 0.00 C ATOM 388 C LEU A 26 1.750 -4.240 -0.698 1.00 0.00 C ATOM 389 O LEU A 26 1.086 -3.700 0.176 1.00 0.00 O ATOM 390 CB LEU A 26 0.461 -5.430 -2.515 1.00 0.00 C ATOM 391 CG LEU A 26 -0.800 -4.563 -2.367 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.454 -4.365 -3.724 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.801 -5.187 -1.403 1.00 0.00 C ATOM 0 H LEU A 26 0.027 -5.862 0.350 1.00 0.00 H new ATOM 0 HA LEU A 26 2.247 -6.125 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.075 -5.004 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.154 -6.422 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.494 -3.599 -1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.347 -3.750 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.754 -3.869 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.731 -5.334 -4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.679 -4.546 -1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.100 -6.168 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.341 -5.295 -0.421 1.00 0.00 H new ATOM 405 N TYR A 27 2.858 -3.711 -1.187 1.00 0.00 N ATOM 406 CA TYR A 27 3.363 -2.429 -0.720 1.00 0.00 C ATOM 407 C TYR A 27 2.590 -1.300 -1.394 1.00 0.00 C ATOM 408 O TYR A 27 2.553 -1.214 -2.621 1.00 0.00 O ATOM 409 CB TYR A 27 4.859 -2.322 -1.028 1.00 0.00 C ATOM 410 CG TYR A 27 5.636 -1.499 -0.026 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.445 -1.673 1.338 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.570 -0.561 -0.442 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.159 -0.933 2.259 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.291 0.182 0.473 1.00 0.00 C ATOM 415 CZ TYR A 27 7.081 -0.007 1.823 1.00 0.00 C ATOM 416 OH TYR A 27 7.794 0.733 2.736 1.00 0.00 O ATOM 0 H TYR A 27 3.428 -4.150 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 27 3.225 -2.349 0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.284 -3.325 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.985 -1.884 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.725 -2.400 1.685 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.736 -0.409 -1.498 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.996 -1.079 3.316 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.015 0.907 0.133 1.00 0.00 H new ATOM 0 HH TYR A 27 8.402 1.339 2.263 1.00 0.00 H new ATOM 426 N CYS A 28 1.962 -0.454 -0.592 1.00 0.00 N ATOM 427 CA CYS A 28 1.168 0.649 -1.109 1.00 0.00 C ATOM 428 C CYS A 28 1.805 1.985 -0.764 1.00 0.00 C ATOM 429 O CYS A 28 2.364 2.147 0.320 1.00 0.00 O ATOM 430 CB CYS A 28 -0.241 0.582 -0.519 1.00 0.00 C ATOM 431 SG CYS A 28 -0.997 -1.074 -0.588 1.00 0.00 S ATOM 0 H CYS A 28 1.988 -0.511 0.426 1.00 0.00 H new ATOM 0 HA CYS A 28 1.119 0.563 -2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.205 0.910 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.881 1.285 -1.053 1.00 0.00 H new ATOM 436 N CYS A 29 1.720 2.940 -1.678 1.00 0.00 N ATOM 437 CA CYS A 29 2.285 4.261 -1.451 1.00 0.00 C ATOM 438 C CYS A 29 1.233 5.335 -1.703 1.00 0.00 C ATOM 439 O CYS A 29 0.909 5.644 -2.855 1.00 0.00 O ATOM 440 CB CYS A 29 3.493 4.492 -2.358 1.00 0.00 C ATOM 441 SG CYS A 29 4.845 3.291 -2.128 1.00 0.00 S ATOM 0 H CYS A 29 1.265 2.825 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 29 2.612 4.321 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.165 4.457 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.880 5.495 -2.180 1.00 0.00 H new ATOM 446 N PRO A 30 0.681 5.907 -0.623 1.00 0.00 N ATOM 447 CA PRO A 30 -0.348 6.949 -0.704 1.00 0.00 C ATOM 448 C PRO A 30 0.189 8.252 -1.284 1.00 0.00 C ATOM 449 O PRO A 30 1.388 8.518 -1.235 1.00 0.00 O ATOM 450 CB PRO A 30 -0.780 7.147 0.751 1.00 0.00 C ATOM 451 CG PRO A 30 0.383 6.690 1.558 1.00 0.00 C ATOM 452 CD PRO A 30 1.011 5.573 0.774 1.00 0.00 C ATOM 0 HA PRO A 30 -1.164 6.659 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.017 8.191 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.674 6.567 0.981 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.092 7.503 1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.065 6.346 2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.088 5.528 0.932 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.605 4.603 1.062 1.00 0.00 H new