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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= 1.27 (180deg=1.25) USER MOD Single : A 10 HIS : no HD1:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 2.616 7.969 1.750 1.00 0.00 N ATOM 30 CA LEU A 3 3.426 7.199 2.680 1.00 0.00 C ATOM 31 C LEU A 3 3.279 5.720 2.347 1.00 0.00 C ATOM 32 O LEU A 3 2.167 5.205 2.265 1.00 0.00 O ATOM 33 CB LEU A 3 2.982 7.489 4.125 1.00 0.00 C ATOM 34 CG LEU A 3 4.023 7.225 5.223 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.137 5.742 5.530 1.00 0.00 C ATOM 36 CD2 LEU A 3 5.379 7.790 4.820 1.00 0.00 C ATOM 0 HA LEU A 3 4.475 7.481 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.678 8.534 4.186 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.099 6.887 4.339 1.00 0.00 H new ATOM 0 HG LEU A 3 3.688 7.730 6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.882 5.588 6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.172 5.366 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.439 5.206 4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.104 7.594 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.711 7.316 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.294 8.866 4.665 1.00 0.00 H new ATOM 48 N CYS A 4 4.398 5.051 2.133 1.00 0.00 N ATOM 49 CA CYS A 4 4.388 3.637 1.787 1.00 0.00 C ATOM 50 C CYS A 4 4.146 2.762 3.009 1.00 0.00 C ATOM 51 O CYS A 4 4.692 3.014 4.082 1.00 0.00 O ATOM 52 CB CYS A 4 5.705 3.245 1.125 1.00 0.00 C ATOM 53 SG CYS A 4 6.011 4.070 -0.471 1.00 0.00 S ATOM 0 H CYS A 4 5.329 5.464 2.192 1.00 0.00 H new ATOM 0 HA CYS A 4 3.568 3.476 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.524 3.478 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.715 2.166 0.972 1.00 0.00 H new ATOM 58 N TYR A 5 3.336 1.725 2.839 1.00 0.00 N ATOM 59 CA TYR A 5 3.037 0.810 3.931 1.00 0.00 C ATOM 60 C TYR A 5 2.583 -0.534 3.381 1.00 0.00 C ATOM 61 O TYR A 5 2.189 -0.638 2.220 1.00 0.00 O ATOM 62 CB TYR A 5 1.973 1.404 4.875 1.00 0.00 C ATOM 63 CG TYR A 5 0.568 1.471 4.304 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.259 0.351 4.298 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.066 2.654 3.777 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.538 0.407 3.784 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.216 2.718 3.261 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.013 1.591 3.267 1.00 0.00 C ATOM 69 OH TYR A 5 -3.290 1.646 2.752 1.00 0.00 O ATOM 0 H TYR A 5 2.876 1.498 1.958 1.00 0.00 H new ATOM 0 HA TYR A 5 3.947 0.658 4.511 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.949 0.810 5.789 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.282 2.411 5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.108 -0.580 4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.686 3.538 3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.163 -0.474 3.787 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.592 3.646 2.855 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.473 2.552 2.428 1.00 0.00 H new ATOM 79 N CYS A 6 2.647 -1.560 4.215 1.00 0.00 N ATOM 80 CA CYS A 6 2.241 -2.891 3.801 1.00 0.00 C ATOM 81 C CYS A 6 0.717 -3.008 3.840 1.00 0.00 C ATOM 82 O CYS A 6 0.108 -3.083 4.917 1.00 0.00 O ATOM 83 CB CYS A 6 2.894 -3.944 4.701 1.00 0.00 C ATOM 84 SG CYS A 6 2.730 -5.652 4.094 1.00 0.00 S ATOM 0 H CYS A 6 2.975 -1.496 5.179 1.00 0.00 H new ATOM 0 HA CYS A 6 2.572 -3.065 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.953 -3.708 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.452 -3.880 5.695 1.00 0.00 H new ATOM 89 N GLY A 7 0.113 -3.005 2.660 1.00 0.00 N ATOM 90 CA GLY A 7 -1.326 -3.097 2.534 1.00 0.00 C ATOM 91 C GLY A 7 -1.820 -4.523 2.620 1.00 0.00 C ATOM 92 O GLY A 7 -1.186 -5.441 2.107 1.00 0.00 O ATOM 0 H GLY A 7 0.608 -2.939 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.796 -2.504 3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.633 -2.665 1.581 1.00 0.00 H new ATOM 96 N LYS A 8 -2.959 -4.707 3.265 1.00 0.00 N ATOM 97 CA LYS A 8 -3.548 -6.025 3.410 1.00 0.00 C ATOM 98 C LYS A 8 -4.515 -6.297 2.271 1.00 0.00 C ATOM 99 O LYS A 8 -5.492 -5.565 2.089 1.00 0.00 O ATOM 100 CB LYS A 8 -4.264 -6.149 4.762 1.00 0.00 C ATOM 101 CG LYS A 8 -3.379 -6.659 5.896 1.00 0.00 C ATOM 102 CD LYS A 8 -2.194 -5.742 6.176 1.00 0.00 C ATOM 103 CE LYS A 8 -2.633 -4.398 6.738 1.00 0.00 C ATOM 104 NZ LYS A 8 -1.469 -3.532 7.071 1.00 0.00 N ATOM 0 H LYS A 8 -3.496 -3.956 3.698 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.750 -6.767 3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.664 -5.174 5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.114 -6.822 4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.978 -6.759 6.801 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.012 -7.654 5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.519 -6.227 6.881 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.633 -5.584 5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.268 -3.890 6.012 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.235 -4.557 7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.776 -2.765 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.738 -4.100 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.078 -3.125 6.197 1.00 0.00 H new ATOM 118 N GLY A 9 -4.243 -7.344 1.510 1.00 0.00 N ATOM 119 CA GLY A 9 -5.097 -7.702 0.396 1.00 0.00 C ATOM 120 C GLY A 9 -4.916 -6.805 -0.814 1.00 0.00 C ATOM 121 O GLY A 9 -4.700 -7.303 -1.918 1.00 0.00 O ATOM 0 H GLY A 9 -3.439 -7.958 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.893 -8.733 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.138 -7.660 0.717 1.00 0.00 H new ATOM 125 N HIS A 10 -5.006 -5.487 -0.616 1.00 0.00 N ATOM 126 CA HIS A 10 -4.850 -4.528 -1.713 1.00 0.00 C ATOM 127 C HIS A 10 -5.012 -3.089 -1.236 1.00 0.00 C ATOM 128 O HIS A 10 -5.669 -2.822 -0.222 1.00 0.00 O ATOM 129 CB HIS A 10 -5.829 -4.808 -2.875 1.00 0.00 C ATOM 130 CG HIS A 10 -7.292 -4.817 -2.513 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.286 -5.007 -3.452 1.00 0.00 N ATOM 132 CD2 HIS A 10 -7.930 -4.674 -1.323 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.465 -4.979 -2.858 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.278 -4.779 -1.567 1.00 0.00 N ATOM 0 H HIS A 10 -5.186 -5.060 0.293 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.834 -4.658 -2.085 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.670 -4.056 -3.648 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.577 -5.774 -3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.464 -4.508 -0.363 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.421 -5.099 -3.346 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.015 -4.713 -0.864 1.00 0.00 H new ATOM 143 N CYS A 11 -4.410 -2.175 -1.980 1.00 0.00 N ATOM 144 CA CYS A 11 -4.460 -0.752 -1.676 1.00 0.00 C ATOM 145 C CYS A 11 -5.787 -0.150 -2.130 1.00 0.00 C ATOM 146 O CYS A 11 -6.563 -0.798 -2.840 1.00 0.00 O ATOM 147 CB CYS A 11 -3.311 -0.046 -2.393 1.00 0.00 C ATOM 148 SG CYS A 11 -1.772 -1.014 -2.435 1.00 0.00 S ATOM 0 H CYS A 11 -3.870 -2.399 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.369 -0.619 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.616 0.180 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.117 0.907 -1.900 1.00 0.00 H new ATOM 153 N LYS A 12 -6.045 1.090 -1.729 1.00 0.00 N ATOM 154 CA LYS A 12 -7.272 1.776 -2.113 1.00 0.00 C ATOM 155 C LYS A 12 -7.109 2.354 -3.514 1.00 0.00 C ATOM 156 O LYS A 12 -5.980 2.527 -3.988 1.00 0.00 O ATOM 157 CB LYS A 12 -7.632 2.911 -1.138 1.00 0.00 C ATOM 158 CG LYS A 12 -7.161 2.705 0.297 1.00 0.00 C ATOM 159 CD LYS A 12 -7.605 1.374 0.877 1.00 0.00 C ATOM 160 CE LYS A 12 -6.871 1.081 2.174 1.00 0.00 C ATOM 161 NZ LYS A 12 -7.119 -0.303 2.651 1.00 0.00 N ATOM 0 H LYS A 12 -5.421 1.640 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.081 1.045 -2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.205 3.841 -1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.715 3.036 -1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.073 2.766 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.544 3.513 0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.680 1.391 1.058 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.415 0.577 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.801 1.228 2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.188 1.791 2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.600 -0.463 3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.137 -0.436 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.793 -0.981 1.933 1.00 0.00 H new ATOM 175 N ARG A 13 -8.232 2.659 -4.165 1.00 0.00 N ATOM 176 CA ARG A 13 -8.226 3.233 -5.513 1.00 0.00 C ATOM 177 C ARG A 13 -7.632 4.644 -5.506 1.00 0.00 C ATOM 178 O ARG A 13 -8.349 5.633 -5.645 1.00 0.00 O ATOM 179 CB ARG A 13 -9.645 3.270 -6.086 1.00 0.00 C ATOM 180 CG ARG A 13 -10.226 1.899 -6.387 1.00 0.00 C ATOM 181 CD ARG A 13 -11.628 2.008 -6.971 1.00 0.00 C ATOM 182 NE ARG A 13 -11.658 2.805 -8.203 1.00 0.00 N ATOM 183 CZ ARG A 13 -11.158 2.404 -9.377 1.00 0.00 C ATOM 184 NH1 ARG A 13 -10.641 1.183 -9.509 1.00 0.00 N ATOM 185 NH2 ARG A 13 -11.189 3.223 -10.425 1.00 0.00 N ATOM 0 H ARG A 13 -9.165 2.517 -3.778 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.604 2.598 -6.144 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.298 3.783 -5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.641 3.860 -7.002 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.578 1.373 -7.088 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.256 1.306 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.012 1.009 -7.178 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.292 2.458 -6.233 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.090 3.728 -8.161 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.625 0.547 -8.712 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.262 0.884 -10.407 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.594 4.155 -10.332 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.808 2.919 -11.321 1.00 0.00 H new ATOM 199 N GLY A 14 -6.326 4.714 -5.324 1.00 0.00 N ATOM 200 CA GLY A 14 -5.631 5.980 -5.276 1.00 0.00 C ATOM 201 C GLY A 14 -4.177 5.797 -4.899 1.00 0.00 C ATOM 202 O GLY A 14 -3.323 6.615 -5.248 1.00 0.00 O ATOM 0 H GLY A 14 -5.724 3.899 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.698 6.471 -6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.116 6.636 -4.553 1.00 0.00 H new ATOM 206 N GLU A 15 -3.893 4.716 -4.179 1.00 0.00 N ATOM 207 CA GLU A 15 -2.532 4.423 -3.756 1.00 0.00 C ATOM 208 C GLU A 15 -1.740 3.808 -4.904 1.00 0.00 C ATOM 209 O GLU A 15 -2.285 3.062 -5.715 1.00 0.00 O ATOM 210 CB GLU A 15 -2.524 3.461 -2.570 1.00 0.00 C ATOM 211 CG GLU A 15 -3.375 3.899 -1.396 1.00 0.00 C ATOM 212 CD GLU A 15 -3.282 2.920 -0.248 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.201 2.815 0.353 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.280 2.227 0.033 1.00 0.00 O ATOM 0 H GLU A 15 -4.587 4.031 -3.878 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.069 5.362 -3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.871 2.485 -2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.496 3.334 -2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.054 4.885 -1.061 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.414 3.992 -1.713 1.00 0.00 H new ATOM 221 N ARG A 16 -0.452 4.114 -4.962 1.00 0.00 N ATOM 222 CA ARG A 16 0.409 3.574 -6.002 1.00 0.00 C ATOM 223 C ARG A 16 0.895 2.187 -5.605 1.00 0.00 C ATOM 224 O ARG A 16 1.456 2.005 -4.523 1.00 0.00 O ATOM 225 CB ARG A 16 1.602 4.503 -6.249 1.00 0.00 C ATOM 226 CG ARG A 16 1.213 5.857 -6.823 1.00 0.00 C ATOM 227 CD ARG A 16 2.329 6.881 -6.664 1.00 0.00 C ATOM 228 NE ARG A 16 2.522 7.265 -5.264 1.00 0.00 N ATOM 229 CZ ARG A 16 3.364 8.215 -4.850 1.00 0.00 C ATOM 230 NH1 ARG A 16 4.131 8.859 -5.724 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.432 8.523 -3.559 1.00 0.00 N ATOM 0 H ARG A 16 0.019 4.733 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.165 3.498 -6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.133 4.655 -5.310 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.297 4.014 -6.932 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.968 5.747 -7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.314 6.219 -6.324 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.258 6.470 -7.059 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.096 7.767 -7.255 1.00 0.00 H new ATOM 0 HE ARG A 16 1.976 6.773 -4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.078 8.628 -6.716 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.773 9.584 -5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.842 8.034 -2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.075 9.248 -3.241 1.00 0.00 H new ATOM 245 N VAL A 17 0.667 1.218 -6.479 1.00 0.00 N ATOM 246 CA VAL A 17 1.073 -0.159 -6.231 1.00 0.00 C ATOM 247 C VAL A 17 2.577 -0.331 -6.443 1.00 0.00 C ATOM 248 O VAL A 17 3.131 0.140 -7.440 1.00 0.00 O ATOM 249 CB VAL A 17 0.291 -1.141 -7.142 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.390 -0.730 -8.605 1.00 0.00 C ATOM 251 CG2 VAL A 17 0.782 -2.570 -6.958 1.00 0.00 C ATOM 0 H VAL A 17 0.199 1.361 -7.374 1.00 0.00 H new ATOM 0 HA VAL A 17 0.840 -0.390 -5.192 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.757 -1.099 -6.845 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.168 -1.436 -9.220 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.027 0.269 -8.731 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.436 -0.728 -8.912 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.216 -3.236 -7.609 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.840 -2.627 -7.213 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.642 -2.872 -5.920 1.00 0.00 H new ATOM 261 N ARG A 18 3.242 -0.989 -5.502 1.00 0.00 N ATOM 262 CA ARG A 18 4.680 -1.199 -5.617 1.00 0.00 C ATOM 263 C ARG A 18 5.014 -2.672 -5.810 1.00 0.00 C ATOM 264 O ARG A 18 5.841 -3.022 -6.649 1.00 0.00 O ATOM 265 CB ARG A 18 5.411 -0.647 -4.394 1.00 0.00 C ATOM 266 CG ARG A 18 5.339 0.866 -4.288 1.00 0.00 C ATOM 267 CD ARG A 18 5.759 1.530 -5.590 1.00 0.00 C ATOM 268 NE ARG A 18 7.129 1.184 -5.967 1.00 0.00 N ATOM 269 CZ ARG A 18 7.625 1.341 -7.194 1.00 0.00 C ATOM 270 NH1 ARG A 18 6.840 1.767 -8.180 1.00 0.00 N ATOM 271 NH2 ARG A 18 8.898 1.048 -7.442 1.00 0.00 N ATOM 0 H ARG A 18 2.817 -1.382 -4.662 1.00 0.00 H new ATOM 0 HA ARG A 18 5.019 -0.657 -6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.984 -1.089 -3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.456 -0.953 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.323 1.167 -4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.984 1.207 -3.478 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.078 1.230 -6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.674 2.612 -5.489 1.00 0.00 H new ATOM 0 HE ARG A 18 7.742 0.799 -5.248 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.858 1.974 -7.997 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.220 1.887 -9.119 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.497 0.702 -6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.275 1.169 -8.382 1.00 0.00 H new ATOM 285 N GLY A 19 4.375 -3.529 -5.029 1.00 0.00 N ATOM 286 CA GLY A 19 4.623 -4.953 -5.131 1.00 0.00 C ATOM 287 C GLY A 19 4.030 -5.700 -3.961 1.00 0.00 C ATOM 288 O GLY A 19 2.995 -5.309 -3.441 1.00 0.00 O ATOM 0 H GLY A 19 3.687 -3.264 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.198 -5.332 -6.060 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.697 -5.135 -5.174 1.00 0.00 H new ATOM 292 N THR A 20 4.686 -6.761 -3.533 1.00 0.00 N ATOM 293 CA THR A 20 4.211 -7.546 -2.405 1.00 0.00 C ATOM 294 C THR A 20 5.081 -7.305 -1.177 1.00 0.00 C ATOM 295 O THR A 20 6.294 -7.147 -1.296 1.00 0.00 O ATOM 296 CB THR A 20 4.205 -9.047 -2.742 1.00 0.00 C ATOM 297 OG1 THR A 20 5.439 -9.405 -3.378 1.00 0.00 O ATOM 298 CG2 THR A 20 3.036 -9.395 -3.652 1.00 0.00 C ATOM 0 H THR A 20 5.552 -7.102 -3.949 1.00 0.00 H new ATOM 0 HA THR A 20 3.191 -7.229 -2.189 1.00 0.00 H new ATOM 0 HB THR A 20 4.096 -9.608 -1.814 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.432 -10.362 -3.590 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.054 -10.462 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.100 -9.145 -3.153 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.116 -8.828 -4.580 1.00 0.00 H new ATOM 306 N CYS A 21 4.469 -7.274 0.000 1.00 0.00 N ATOM 307 CA CYS A 21 5.225 -7.052 1.231 1.00 0.00 C ATOM 308 C CYS A 21 5.030 -8.205 2.209 1.00 0.00 C ATOM 309 O CYS A 21 5.423 -8.124 3.371 1.00 0.00 O ATOM 310 CB CYS A 21 4.825 -5.726 1.885 1.00 0.00 C ATOM 311 SG CYS A 21 3.030 -5.492 2.090 1.00 0.00 S ATOM 0 H CYS A 21 3.465 -7.398 0.131 1.00 0.00 H new ATOM 0 HA CYS A 21 6.281 -7.002 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.301 -5.661 2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.219 -4.906 1.284 1.00 0.00 H new ATOM 316 N GLY A 22 4.433 -9.279 1.723 1.00 0.00 N ATOM 317 CA GLY A 22 4.202 -10.440 2.555 1.00 0.00 C ATOM 318 C GLY A 22 3.116 -11.325 1.987 1.00 0.00 C ATOM 319 O GLY A 22 2.623 -11.076 0.884 1.00 0.00 O ATOM 0 H GLY A 22 4.102 -9.369 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.126 -11.011 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.923 -10.119 3.559 1.00 0.00 H new ATOM 323 N ILE A 23 2.731 -12.348 2.739 1.00 0.00 N ATOM 324 CA ILE A 23 1.684 -13.258 2.297 1.00 0.00 C ATOM 325 C ILE A 23 0.351 -12.525 2.196 1.00 0.00 C ATOM 326 O ILE A 23 -0.189 -12.053 3.195 1.00 0.00 O ATOM 327 CB ILE A 23 1.543 -14.481 3.231 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.456 -14.045 4.699 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.708 -15.440 3.024 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.217 -15.189 5.663 1.00 0.00 C ATOM 0 H ILE A 23 3.126 -12.567 3.653 1.00 0.00 H new ATOM 0 HA ILE A 23 1.972 -13.626 1.312 1.00 0.00 H new ATOM 0 HB ILE A 23 0.617 -14.998 2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.381 -13.538 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.651 -13.318 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.596 -16.297 3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.718 -15.782 1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.644 -14.928 3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.167 -14.803 6.681 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.277 -15.683 5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.034 -15.906 5.587 1.00 0.00 H new ATOM 342 N ARG A 24 -0.149 -12.413 0.967 1.00 0.00 N ATOM 343 CA ARG A 24 -1.404 -11.716 0.683 1.00 0.00 C ATOM 344 C ARG A 24 -1.274 -10.232 1.051 1.00 0.00 C ATOM 345 O ARG A 24 -2.267 -9.542 1.305 1.00 0.00 O ATOM 346 CB ARG A 24 -2.567 -12.375 1.446 1.00 0.00 C ATOM 347 CG ARG A 24 -3.948 -11.927 0.992 1.00 0.00 C ATOM 348 CD ARG A 24 -5.041 -12.569 1.834 1.00 0.00 C ATOM 349 NE ARG A 24 -6.382 -12.115 1.453 1.00 0.00 N ATOM 350 CZ ARG A 24 -7.003 -12.457 0.319 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.429 -13.299 -0.536 1.00 0.00 N ATOM 352 NH2 ARG A 24 -8.210 -11.968 0.051 1.00 0.00 N ATOM 0 H ARG A 24 0.303 -12.802 0.140 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.618 -11.788 -0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.494 -13.457 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.458 -12.157 2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.022 -10.842 1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.092 -12.189 -0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.985 -13.653 1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.868 -12.339 2.885 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.875 -11.496 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.509 -13.688 -0.329 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.909 -13.555 -1.399 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.661 -11.333 0.710 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.685 -12.228 -0.813 1.00 0.00 H new ATOM 366 N PHE A 25 -0.037 -9.746 1.067 1.00 0.00 N ATOM 367 CA PHE A 25 0.240 -8.356 1.393 1.00 0.00 C ATOM 368 C PHE A 25 0.826 -7.637 0.188 1.00 0.00 C ATOM 369 O PHE A 25 1.667 -8.182 -0.531 1.00 0.00 O ATOM 370 CB PHE A 25 1.200 -8.251 2.573 1.00 0.00 C ATOM 371 CG PHE A 25 0.659 -8.796 3.868 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.706 -8.865 4.099 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.524 -9.234 4.858 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.198 -9.364 5.289 1.00 0.00 C ATOM 375 CE2 PHE A 25 1.037 -9.732 6.053 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.326 -9.797 6.268 1.00 0.00 C ATOM 0 H PHE A 25 0.793 -10.300 0.856 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.702 -7.883 1.670 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.119 -8.782 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.466 -7.204 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.393 -8.524 3.339 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.590 -9.186 4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.264 -9.416 5.454 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.722 -10.070 6.817 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.709 -10.186 7.200 1.00 0.00 H new ATOM 386 N LEU A 26 0.373 -6.418 -0.026 1.00 0.00 N ATOM 387 CA LEU A 26 0.823 -5.611 -1.148 1.00 0.00 C ATOM 388 C LEU A 26 1.414 -4.295 -0.645 1.00 0.00 C ATOM 389 O LEU A 26 0.850 -3.659 0.235 1.00 0.00 O ATOM 390 CB LEU A 26 -0.375 -5.359 -2.079 1.00 0.00 C ATOM 391 CG LEU A 26 -0.052 -4.967 -3.525 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.233 -5.286 -4.430 1.00 0.00 C ATOM 393 CD2 LEU A 26 0.285 -3.490 -3.622 1.00 0.00 C ATOM 0 H LEU A 26 -0.315 -5.958 0.570 1.00 0.00 H new ATOM 0 HA LEU A 26 1.604 -6.134 -1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.986 -6.261 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.986 -4.570 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 26 0.815 -5.543 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.993 -5.003 -5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.445 -6.354 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.108 -4.729 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.511 -3.236 -4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.565 -2.900 -3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.152 -3.273 -2.998 1.00 0.00 H new ATOM 405 N TYR A 27 2.546 -3.886 -1.202 1.00 0.00 N ATOM 406 CA TYR A 27 3.183 -2.643 -0.788 1.00 0.00 C ATOM 407 C TYR A 27 2.451 -1.469 -1.426 1.00 0.00 C ATOM 408 O TYR A 27 2.382 -1.362 -2.659 1.00 0.00 O ATOM 409 CB TYR A 27 4.660 -2.637 -1.184 1.00 0.00 C ATOM 410 CG TYR A 27 5.508 -1.712 -0.341 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.373 -1.687 1.041 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.449 -0.872 -0.923 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.148 -0.849 1.819 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.228 -0.031 -0.151 1.00 0.00 C ATOM 415 CZ TYR A 27 7.073 -0.025 1.219 1.00 0.00 C ATOM 416 OH TYR A 27 7.845 0.809 1.992 1.00 0.00 O ATOM 0 H TYR A 27 3.039 -4.393 -1.937 1.00 0.00 H new ATOM 0 HA TYR A 27 3.129 -2.554 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.053 -3.650 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.746 -2.343 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.650 -2.334 1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.574 -0.876 -1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.029 -0.840 2.892 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.954 0.618 -0.618 1.00 0.00 H new ATOM 0 HH TYR A 27 8.448 1.324 1.416 1.00 0.00 H new ATOM 426 N CYS A 28 1.879 -0.618 -0.587 1.00 0.00 N ATOM 427 CA CYS A 28 1.109 0.518 -1.054 1.00 0.00 C ATOM 428 C CYS A 28 1.827 1.833 -0.807 1.00 0.00 C ATOM 429 O CYS A 28 2.443 2.026 0.238 1.00 0.00 O ATOM 430 CB CYS A 28 -0.245 0.530 -0.344 1.00 0.00 C ATOM 431 SG CYS A 28 -1.171 -1.029 -0.500 1.00 0.00 S ATOM 0 H CYS A 28 1.936 -0.697 0.428 1.00 0.00 H new ATOM 0 HA CYS A 28 0.975 0.416 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.088 0.744 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.849 1.342 -0.748 1.00 0.00 H new ATOM 436 N CYS A 29 1.726 2.736 -1.770 1.00 0.00 N ATOM 437 CA CYS A 29 2.340 4.050 -1.666 1.00 0.00 C ATOM 438 C CYS A 29 1.389 5.096 -2.244 1.00 0.00 C ATOM 439 O CYS A 29 1.533 5.510 -3.394 1.00 0.00 O ATOM 440 CB CYS A 29 3.674 4.096 -2.418 1.00 0.00 C ATOM 441 SG CYS A 29 4.948 2.953 -1.792 1.00 0.00 S ATOM 0 H CYS A 29 1.219 2.580 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 29 2.535 4.261 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.490 3.872 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.065 5.112 -2.373 1.00 0.00 H new ATOM 446 N PRO A 30 0.383 5.525 -1.469 1.00 0.00 N ATOM 447 CA PRO A 30 -0.608 6.510 -1.921 1.00 0.00 C ATOM 448 C PRO A 30 0.030 7.826 -2.362 1.00 0.00 C ATOM 449 O PRO A 30 1.113 8.191 -1.900 1.00 0.00 O ATOM 450 CB PRO A 30 -1.513 6.705 -0.699 1.00 0.00 C ATOM 451 CG PRO A 30 -0.715 6.206 0.456 1.00 0.00 C ATOM 452 CD PRO A 30 0.116 5.083 -0.090 1.00 0.00 C ATOM 0 HA PRO A 30 -1.150 6.167 -2.802 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.781 7.754 -0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.444 6.149 -0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.087 6.995 0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.363 5.860 1.261 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.036 4.946 0.478 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.418 4.133 -0.065 1.00 0.00 H new