USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ -115:sc= -0.35 (180deg=-4.67!) USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= 1.14 (180deg=-0.024) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.743 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.588 1.023 -1.738 1.00 0.00 N ATOM 2 CA GLY A 1 10.922 0.382 -1.791 1.00 0.00 C ATOM 3 C GLY A 1 10.839 -1.128 -1.707 1.00 0.00 C ATOM 4 O GLY A 1 11.483 -1.828 -2.480 1.00 0.00 O ATOM 0 H1 GLY A 1 9.396 1.500 -2.642 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.861 0.299 -1.567 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.569 1.721 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.422 0.665 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.535 0.756 -0.971 1.00 0.00 H new ATOM 10 N CYS A 2 10.040 -1.631 -0.774 1.00 0.00 N ATOM 11 CA CYS A 2 9.880 -3.071 -0.599 1.00 0.00 C ATOM 12 C CYS A 2 8.683 -3.561 -1.394 1.00 0.00 C ATOM 13 O CYS A 2 8.010 -4.522 -1.026 1.00 0.00 O ATOM 14 CB CYS A 2 9.697 -3.401 0.876 1.00 0.00 C ATOM 15 SG CYS A 2 10.700 -2.366 1.989 1.00 0.00 S ATOM 0 H CYS A 2 9.492 -1.064 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 2 10.776 -3.573 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.645 -3.286 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.953 -4.448 1.039 1.00 0.00 H new ATOM 20 N ALA A 3 8.430 -2.879 -2.490 1.00 0.00 N ATOM 21 CA ALA A 3 7.323 -3.210 -3.370 1.00 0.00 C ATOM 22 C ALA A 3 7.827 -3.505 -4.771 1.00 0.00 C ATOM 23 O ALA A 3 8.702 -2.804 -5.278 1.00 0.00 O ATOM 24 CB ALA A 3 6.320 -2.072 -3.412 1.00 0.00 C ATOM 0 H ALA A 3 8.983 -2.080 -2.799 1.00 0.00 H new ATOM 0 HA ALA A 3 6.831 -4.100 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.497 -2.337 -4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.933 -1.891 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.808 -1.170 -3.781 1.00 0.00 H new ATOM 30 N GLY A 4 7.267 -4.538 -5.392 1.00 0.00 N ATOM 31 CA GLY A 4 7.666 -4.905 -6.738 1.00 0.00 C ATOM 32 C GLY A 4 7.395 -3.795 -7.736 1.00 0.00 C ATOM 33 O GLY A 4 8.195 -3.556 -8.649 1.00 0.00 O ATOM 0 H GLY A 4 6.542 -5.129 -4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.728 -5.149 -6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.130 -5.804 -7.042 1.00 0.00 H new ATOM 37 N LYS A 5 6.266 -3.111 -7.557 1.00 0.00 N ATOM 38 CA LYS A 5 5.887 -2.012 -8.435 1.00 0.00 C ATOM 39 C LYS A 5 4.605 -1.353 -7.942 1.00 0.00 C ATOM 40 O LYS A 5 4.489 -0.132 -7.937 1.00 0.00 O ATOM 41 CB LYS A 5 5.704 -2.509 -9.870 1.00 0.00 C ATOM 42 CG LYS A 5 6.049 -1.462 -10.915 1.00 0.00 C ATOM 43 CD LYS A 5 6.493 -2.100 -12.223 1.00 0.00 C ATOM 44 CE LYS A 5 7.633 -3.092 -12.005 1.00 0.00 C ATOM 45 NZ LYS A 5 8.742 -2.510 -11.195 1.00 0.00 N ATOM 0 H LYS A 5 5.599 -3.301 -6.810 1.00 0.00 H new ATOM 0 HA LYS A 5 6.688 -1.273 -8.421 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.329 -3.388 -10.026 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.670 -2.825 -10.009 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.181 -0.828 -11.095 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.842 -0.817 -10.537 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.648 -2.611 -12.685 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.813 -1.323 -12.917 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.248 -3.980 -11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.022 -3.414 -12.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.643 -2.948 -11.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.790 -1.484 -11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.567 -2.692 -10.186 1.00 0.00 H new ATOM 59 N ALA A 6 3.651 -2.172 -7.527 1.00 0.00 N ATOM 60 CA ALA A 6 2.376 -1.677 -7.032 1.00 0.00 C ATOM 61 C ALA A 6 1.783 -2.664 -6.039 1.00 0.00 C ATOM 62 O ALA A 6 2.109 -3.851 -6.071 1.00 0.00 O ATOM 63 CB ALA A 6 1.411 -1.437 -8.185 1.00 0.00 C ATOM 0 H ALA A 6 3.737 -3.188 -7.523 1.00 0.00 H new ATOM 0 HA ALA A 6 2.544 -0.727 -6.524 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.463 -1.067 -7.795 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.835 -0.700 -8.867 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.243 -2.372 -8.720 1.00 0.00 H new ATOM 69 N CYS A 7 0.929 -2.170 -5.159 1.00 0.00 N ATOM 70 CA CYS A 7 0.294 -3.006 -4.153 1.00 0.00 C ATOM 71 C CYS A 7 -1.074 -2.450 -3.784 1.00 0.00 C ATOM 72 O CYS A 7 -1.228 -1.250 -3.579 1.00 0.00 O ATOM 73 CB CYS A 7 1.172 -3.097 -2.902 1.00 0.00 C ATOM 74 SG CYS A 7 0.386 -3.967 -1.507 1.00 0.00 S ATOM 0 H CYS A 7 0.658 -1.188 -5.121 1.00 0.00 H new ATOM 0 HA CYS A 7 0.168 -4.005 -4.570 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.100 -3.607 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.439 -2.089 -2.584 1.00 0.00 H new ATOM 79 N ASN A 8 -2.062 -3.322 -3.688 1.00 0.00 N ATOM 80 CA ASN A 8 -3.408 -2.904 -3.324 1.00 0.00 C ATOM 81 C ASN A 8 -3.644 -3.132 -1.839 1.00 0.00 C ATOM 82 O ASN A 8 -3.297 -4.188 -1.306 1.00 0.00 O ATOM 83 CB ASN A 8 -4.455 -3.661 -4.144 1.00 0.00 C ATOM 84 CG ASN A 8 -4.708 -3.029 -5.499 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.790 -2.827 -6.288 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.965 -2.718 -5.781 1.00 0.00 N ATOM 0 H ASN A 8 -1.960 -4.323 -3.856 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.505 -1.840 -3.541 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.126 -4.691 -4.284 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.390 -3.699 -3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.196 -2.295 -6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.701 -2.901 -5.099 1.00 0.00 H new ATOM 93 N LEU A 9 -4.229 -2.138 -1.181 1.00 0.00 N ATOM 94 CA LEU A 9 -4.520 -2.204 0.248 1.00 0.00 C ATOM 95 C LEU A 9 -5.693 -3.152 0.526 1.00 0.00 C ATOM 96 O LEU A 9 -6.696 -2.774 1.131 1.00 0.00 O ATOM 97 CB LEU A 9 -4.821 -0.800 0.787 1.00 0.00 C ATOM 98 CG LEU A 9 -4.955 -0.691 2.309 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.657 -1.091 2.994 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.355 0.723 2.706 1.00 0.00 C ATOM 0 H LEU A 9 -4.515 -1.264 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.643 -2.598 0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.028 -0.127 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.746 -0.446 0.332 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.737 -1.377 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.775 -1.006 4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.412 -2.121 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.853 -0.433 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.446 0.784 3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.594 1.425 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.311 0.973 2.247 1.00 0.00 H new ATOM 112 N LEU A 10 -5.551 -4.387 0.075 1.00 0.00 N ATOM 113 CA LEU A 10 -6.568 -5.410 0.258 1.00 0.00 C ATOM 114 C LEU A 10 -5.899 -6.701 0.705 1.00 0.00 C ATOM 115 O LEU A 10 -6.379 -7.800 0.434 1.00 0.00 O ATOM 116 CB LEU A 10 -7.336 -5.640 -1.050 1.00 0.00 C ATOM 117 CG LEU A 10 -8.130 -4.437 -1.570 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.694 -4.730 -2.951 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.251 -4.077 -0.605 1.00 0.00 C ATOM 0 H LEU A 10 -4.725 -4.710 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.277 -5.082 1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.626 -5.944 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.025 -6.472 -0.905 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.453 -3.586 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.255 -3.865 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.877 -4.940 -3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.355 -5.595 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.803 -3.221 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.926 -4.926 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.827 -3.826 0.368 1.00 0.00 H new ATOM 131 N GLY A 11 -4.774 -6.545 1.385 1.00 0.00 N ATOM 132 CA GLY A 11 -4.019 -7.679 1.866 1.00 0.00 C ATOM 133 C GLY A 11 -2.581 -7.300 2.138 1.00 0.00 C ATOM 134 O GLY A 11 -2.314 -6.251 2.723 1.00 0.00 O ATOM 0 H GLY A 11 -4.367 -5.638 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.476 -8.063 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.054 -8.482 1.129 1.00 0.00 H new ATOM 138 N LEU A 12 -1.654 -8.139 1.696 1.00 0.00 N ATOM 139 CA LEU A 12 -0.234 -7.879 1.878 1.00 0.00 C ATOM 140 C LEU A 12 0.584 -8.737 0.921 1.00 0.00 C ATOM 141 O LEU A 12 0.221 -9.877 0.631 1.00 0.00 O ATOM 142 CB LEU A 12 0.204 -8.080 3.358 1.00 0.00 C ATOM 143 CG LEU A 12 0.230 -9.514 3.951 1.00 0.00 C ATOM 144 CD1 LEU A 12 -1.036 -10.298 3.638 1.00 0.00 C ATOM 145 CD2 LEU A 12 1.470 -10.279 3.506 1.00 0.00 C ATOM 0 H LEU A 12 -1.862 -9.009 1.207 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.045 -6.832 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.206 -7.663 3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.459 -7.479 3.981 1.00 0.00 H new ATOM 0 HG LEU A 12 0.273 -9.399 5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.965 -11.294 4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.898 -9.778 4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.153 -10.384 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.456 -11.279 3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.480 -10.355 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.363 -9.751 3.841 1.00 0.00 H new ATOM 157 N THR A 13 1.672 -8.174 0.418 1.00 0.00 N ATOM 158 CA THR A 13 2.538 -8.871 -0.520 1.00 0.00 C ATOM 159 C THR A 13 3.871 -8.131 -0.640 1.00 0.00 C ATOM 160 O THR A 13 4.443 -7.997 -1.724 1.00 0.00 O ATOM 161 CB THR A 13 1.861 -9.012 -1.909 1.00 0.00 C ATOM 162 OG1 THR A 13 2.720 -9.710 -2.819 1.00 0.00 O ATOM 163 CG2 THR A 13 1.492 -7.651 -2.491 1.00 0.00 C ATOM 0 H THR A 13 1.978 -7.228 0.646 1.00 0.00 H new ATOM 0 HA THR A 13 2.723 -9.876 -0.141 1.00 0.00 H new ATOM 0 HB THR A 13 0.944 -9.585 -1.769 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.595 -9.269 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.020 -7.787 -3.464 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.799 -7.144 -1.819 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.393 -7.048 -2.606 1.00 0.00 H new ATOM 171 N CYS A 14 4.360 -7.657 0.496 1.00 0.00 N ATOM 172 CA CYS A 14 5.618 -6.930 0.552 1.00 0.00 C ATOM 173 C CYS A 14 6.356 -7.265 1.838 1.00 0.00 C ATOM 174 O CYS A 14 5.759 -7.803 2.775 1.00 0.00 O ATOM 175 CB CYS A 14 5.367 -5.420 0.479 1.00 0.00 C ATOM 176 SG CYS A 14 4.500 -4.869 -1.029 1.00 0.00 S ATOM 0 H CYS A 14 3.899 -7.765 1.399 1.00 0.00 H new ATOM 0 HA CYS A 14 6.228 -7.227 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.783 -5.119 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.324 -4.902 0.543 1.00 0.00 H new ATOM 181 N ASP A 15 7.649 -6.960 1.864 1.00 0.00 N ATOM 182 CA ASP A 15 8.500 -7.232 3.021 1.00 0.00 C ATOM 183 C ASP A 15 7.915 -6.630 4.296 1.00 0.00 C ATOM 184 O ASP A 15 7.328 -5.543 4.277 1.00 0.00 O ATOM 185 CB ASP A 15 9.913 -6.684 2.792 1.00 0.00 C ATOM 186 CG ASP A 15 10.637 -7.374 1.648 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.045 -8.281 1.027 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.796 -7.005 1.372 1.00 0.00 O ATOM 0 H ASP A 15 8.138 -6.518 1.086 1.00 0.00 H new ATOM 0 HA ASP A 15 8.550 -8.314 3.143 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.854 -5.615 2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.495 -6.800 3.706 1.00 0.00 H new ATOM 193 N ALA A 16 8.074 -7.356 5.399 1.00 0.00 N ATOM 194 CA ALA A 16 7.565 -6.926 6.696 1.00 0.00 C ATOM 195 C ALA A 16 8.121 -5.562 7.087 1.00 0.00 C ATOM 196 O ALA A 16 9.319 -5.311 6.967 1.00 0.00 O ATOM 197 CB ALA A 16 7.896 -7.960 7.761 1.00 0.00 C ATOM 0 H ALA A 16 8.557 -8.254 5.419 1.00 0.00 H new ATOM 0 HA ALA A 16 6.482 -6.833 6.618 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.510 -7.626 8.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.438 -8.913 7.497 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.977 -8.082 7.826 1.00 0.00 H new ATOM 203 N GLY A 17 7.241 -4.684 7.543 1.00 0.00 N ATOM 204 CA GLY A 17 7.651 -3.351 7.931 1.00 0.00 C ATOM 205 C GLY A 17 7.280 -2.331 6.878 1.00 0.00 C ATOM 206 O GLY A 17 6.866 -1.214 7.195 1.00 0.00 O ATOM 0 H GLY A 17 6.244 -4.873 7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.181 -3.086 8.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.729 -3.333 8.093 1.00 0.00 H new ATOM 210 N CYS A 18 7.414 -2.722 5.624 1.00 0.00 N ATOM 211 CA CYS A 18 7.086 -1.850 4.510 1.00 0.00 C ATOM 212 C CYS A 18 5.609 -2.007 4.163 1.00 0.00 C ATOM 213 O CYS A 18 5.231 -2.812 3.310 1.00 0.00 O ATOM 214 CB CYS A 18 7.969 -2.187 3.311 1.00 0.00 C ATOM 215 SG CYS A 18 9.712 -2.488 3.756 1.00 0.00 S ATOM 0 H CYS A 18 7.750 -3.645 5.350 1.00 0.00 H new ATOM 0 HA CYS A 18 7.270 -0.812 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.571 -3.071 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.921 -1.368 2.593 1.00 0.00 H new ATOM 220 N PHE A 19 4.781 -1.253 4.873 1.00 0.00 N ATOM 221 CA PHE A 19 3.334 -1.303 4.706 1.00 0.00 C ATOM 222 C PHE A 19 2.888 -0.953 3.290 1.00 0.00 C ATOM 223 O PHE A 19 3.480 -0.104 2.617 1.00 0.00 O ATOM 224 CB PHE A 19 2.641 -0.386 5.729 1.00 0.00 C ATOM 225 CG PHE A 19 3.069 1.061 5.687 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.502 1.953 4.783 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.032 1.531 6.566 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.892 3.278 4.760 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.426 2.855 6.543 1.00 0.00 C ATOM 230 CZ PHE A 19 3.854 3.731 5.641 1.00 0.00 C ATOM 0 H PHE A 19 5.093 -0.589 5.581 1.00 0.00 H new ATOM 0 HA PHE A 19 3.034 -2.335 4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.564 -0.435 5.566 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.830 -0.776 6.729 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.749 1.606 4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.480 0.854 7.278 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.444 3.960 4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.182 3.205 7.231 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.158 4.767 5.625 1.00 0.00 H new ATOM 240 N CYS A 20 1.822 -1.618 2.861 1.00 0.00 N ATOM 241 CA CYS A 20 1.237 -1.404 1.547 1.00 0.00 C ATOM 242 C CYS A 20 0.469 -0.086 1.546 1.00 0.00 C ATOM 243 O CYS A 20 -0.737 -0.053 1.778 1.00 0.00 O ATOM 244 CB CYS A 20 0.312 -2.576 1.198 1.00 0.00 C ATOM 245 SG CYS A 20 -0.476 -2.469 -0.440 1.00 0.00 S ATOM 0 H CYS A 20 1.339 -2.323 3.418 1.00 0.00 H new ATOM 0 HA CYS A 20 2.023 -1.351 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.886 -3.501 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.468 -2.643 1.957 1.00 0.00 H new ATOM 250 N ARG A 21 1.191 1.001 1.329 1.00 0.00 N ATOM 251 CA ARG A 21 0.600 2.328 1.337 1.00 0.00 C ATOM 252 C ARG A 21 -0.276 2.566 0.110 1.00 0.00 C ATOM 253 O ARG A 21 0.158 2.363 -1.022 1.00 0.00 O ATOM 254 CB ARG A 21 1.696 3.392 1.385 1.00 0.00 C ATOM 255 CG ARG A 21 1.147 4.804 1.433 1.00 0.00 C ATOM 256 CD ARG A 21 1.945 5.744 0.541 1.00 0.00 C ATOM 257 NE ARG A 21 1.091 6.759 -0.084 1.00 0.00 N ATOM 258 CZ ARG A 21 0.608 7.836 0.537 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.978 8.113 1.786 1.00 0.00 N ATOM 260 NH2 ARG A 21 -0.237 8.642 -0.098 1.00 0.00 N ATOM 0 H ARG A 21 2.194 0.989 1.144 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.028 2.398 2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.323 3.221 2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.336 3.286 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.103 4.801 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.169 5.169 2.460 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.720 6.234 1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.451 5.168 -0.234 1.00 0.00 H new ATOM 0 HE ARG A 21 0.848 6.632 -1.067 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.633 7.500 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.606 8.938 2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.514 8.436 -1.058 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.608 9.466 0.374 1.00 0.00 H new ATOM 274 N PRO A 22 -1.512 3.039 0.323 1.00 0.00 N ATOM 275 CA PRO A 22 -2.435 3.345 -0.765 1.00 0.00 C ATOM 276 C PRO A 22 -2.026 4.627 -1.478 1.00 0.00 C ATOM 277 O PRO A 22 -1.260 5.425 -0.933 1.00 0.00 O ATOM 278 CB PRO A 22 -3.779 3.518 -0.066 1.00 0.00 C ATOM 279 CG PRO A 22 -3.445 3.925 1.330 1.00 0.00 C ATOM 280 CD PRO A 22 -2.088 3.346 1.644 1.00 0.00 C ATOM 0 HA PRO A 22 -2.455 2.569 -1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.386 4.275 -0.562 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.352 2.591 -0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.432 5.011 1.423 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.194 3.554 2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.469 4.056 2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.170 2.451 2.261 1.00 0.00 H new ATOM 288 N ASP A 23 -2.521 4.814 -2.693 1.00 0.00 N ATOM 289 CA ASP A 23 -2.190 6.001 -3.480 1.00 0.00 C ATOM 290 C ASP A 23 -2.548 7.270 -2.709 1.00 0.00 C ATOM 291 O ASP A 23 -1.688 8.111 -2.425 1.00 0.00 O ATOM 292 CB ASP A 23 -2.935 5.970 -4.817 1.00 0.00 C ATOM 293 CG ASP A 23 -2.498 7.070 -5.769 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.520 7.780 -5.460 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.131 7.209 -6.835 1.00 0.00 O ATOM 0 H ASP A 23 -3.153 4.162 -3.158 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.117 6.002 -3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.776 5.002 -5.292 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.005 6.062 -4.632 1.00 0.00 H new ATOM 300 N GLY A 24 -3.815 7.388 -2.337 1.00 0.00 N ATOM 301 CA GLY A 24 -4.252 8.541 -1.589 1.00 0.00 C ATOM 302 C GLY A 24 -5.557 8.302 -0.861 1.00 0.00 C ATOM 303 O GLY A 24 -5.790 7.219 -0.325 1.00 0.00 O ATOM 0 H GLY A 24 -4.544 6.705 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.482 8.814 -0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.368 9.387 -2.267 1.00 0.00 H new ATOM 307 N VAL A 25 -6.406 9.317 -0.842 1.00 0.00 N ATOM 308 CA VAL A 25 -7.692 9.228 -0.172 1.00 0.00 C ATOM 309 C VAL A 25 -8.733 8.534 -1.043 1.00 0.00 C ATOM 310 O VAL A 25 -8.908 8.870 -2.213 1.00 0.00 O ATOM 311 CB VAL A 25 -8.213 10.620 0.255 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.356 11.187 1.377 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.245 11.580 -0.927 1.00 0.00 C ATOM 0 H VAL A 25 -6.225 10.217 -1.286 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.533 8.628 0.724 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.233 10.501 0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.736 12.167 1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.391 10.517 2.236 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.326 11.284 1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.615 12.551 -0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.239 11.694 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.904 11.184 -1.700 1.00 0.00 H new ATOM 323 N GLY A 26 -9.420 7.569 -0.450 1.00 0.00 N ATOM 324 CA GLY A 26 -10.451 6.828 -1.155 1.00 0.00 C ATOM 325 C GLY A 26 -9.907 5.971 -2.282 1.00 0.00 C ATOM 326 O GLY A 26 -10.605 5.709 -3.259 1.00 0.00 O ATOM 0 H GLY A 26 -9.281 7.282 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.981 6.191 -0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.180 7.529 -1.560 1.00 0.00 H new ATOM 330 N ILE A 27 -8.669 5.518 -2.142 1.00 0.00 N ATOM 331 CA ILE A 27 -8.056 4.676 -3.156 1.00 0.00 C ATOM 332 C ILE A 27 -7.493 3.420 -2.514 1.00 0.00 C ATOM 333 O ILE A 27 -6.807 3.484 -1.496 1.00 0.00 O ATOM 334 CB ILE A 27 -6.924 5.398 -3.914 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.365 6.804 -4.337 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.503 4.586 -5.133 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.280 7.604 -5.026 1.00 0.00 C ATOM 0 H ILE A 27 -8.073 5.719 -1.339 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.836 4.424 -3.874 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.069 5.494 -3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.222 6.720 -5.006 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.701 7.350 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.703 5.107 -5.659 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.148 3.606 -4.813 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.356 4.463 -5.800 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.668 8.587 -5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.431 7.721 -4.353 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.959 7.081 -5.927 1.00 0.00 H new ATOM 349 N VAL A 28 -7.794 2.284 -3.114 1.00 0.00 N ATOM 350 CA VAL A 28 -7.328 1.000 -2.607 1.00 0.00 C ATOM 351 C VAL A 28 -5.977 0.630 -3.206 1.00 0.00 C ATOM 352 O VAL A 28 -5.160 -0.023 -2.565 1.00 0.00 O ATOM 353 CB VAL A 28 -8.344 -0.130 -2.887 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.622 0.098 -2.096 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.648 -0.232 -4.376 1.00 0.00 C ATOM 0 H VAL A 28 -8.363 2.221 -3.959 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.222 1.109 -1.528 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.901 -1.073 -2.567 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.327 -0.707 -2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.393 0.113 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.064 1.052 -2.385 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.366 -1.035 -4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.068 0.711 -4.727 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.729 -0.445 -4.921 1.00 0.00 H new ATOM 365 N ALA A 29 -5.748 1.053 -4.440 1.00 0.00 N ATOM 366 CA ALA A 29 -4.495 0.771 -5.122 1.00 0.00 C ATOM 367 C ALA A 29 -3.400 1.699 -4.620 1.00 0.00 C ATOM 368 O ALA A 29 -3.662 2.858 -4.305 1.00 0.00 O ATOM 369 CB ALA A 29 -4.667 0.913 -6.626 1.00 0.00 C ATOM 0 H ALA A 29 -6.415 1.594 -4.990 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.203 -0.257 -4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.720 0.699 -7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.426 0.212 -6.973 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.978 1.931 -6.862 1.00 0.00 H new ATOM 375 N GLY A 30 -2.185 1.186 -4.539 1.00 0.00 N ATOM 376 CA GLY A 30 -1.073 1.987 -4.072 1.00 0.00 C ATOM 377 C GLY A 30 0.254 1.292 -4.285 1.00 0.00 C ATOM 378 O GLY A 30 0.416 0.527 -5.236 1.00 0.00 O ATOM 0 H GLY A 30 -1.947 0.226 -4.789 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.070 2.943 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.203 2.204 -3.012 1.00 0.00 H new ATOM 382 N VAL A 31 1.201 1.548 -3.398 1.00 0.00 N ATOM 383 CA VAL A 31 2.515 0.937 -3.485 1.00 0.00 C ATOM 384 C VAL A 31 3.161 0.844 -2.102 1.00 0.00 C ATOM 385 O VAL A 31 3.132 1.802 -1.328 1.00 0.00 O ATOM 386 CB VAL A 31 3.435 1.722 -4.457 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.608 3.168 -4.010 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.785 1.038 -4.605 1.00 0.00 C ATOM 0 H VAL A 31 1.082 2.179 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 31 2.387 -0.071 -3.878 1.00 0.00 H new ATOM 0 HB VAL A 31 2.950 1.730 -5.433 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.258 3.691 -4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.635 3.659 -3.982 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.055 3.191 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.409 1.610 -5.292 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.273 0.982 -3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.642 0.031 -4.998 1.00 0.00 H new ATOM 398 N CYS A 32 3.745 -0.309 -1.795 1.00 0.00 N ATOM 399 CA CYS A 32 4.407 -0.505 -0.511 1.00 0.00 C ATOM 400 C CYS A 32 5.606 0.426 -0.394 1.00 0.00 C ATOM 401 O CYS A 32 6.333 0.640 -1.374 1.00 0.00 O ATOM 402 CB CYS A 32 4.875 -1.950 -0.352 1.00 0.00 C ATOM 403 SG CYS A 32 3.543 -3.184 -0.434 1.00 0.00 S ATOM 0 H CYS A 32 3.774 -1.119 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 32 3.687 -0.280 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.606 -2.170 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.388 -2.050 0.605 1.00 0.00 H new ATOM 408 N VAL A 33 5.811 0.977 0.793 1.00 0.00 N ATOM 409 CA VAL A 33 6.924 1.883 1.030 1.00 0.00 C ATOM 410 C VAL A 33 8.261 1.171 0.842 1.00 0.00 C ATOM 411 O VAL A 33 9.286 1.864 0.704 1.00 0.00 O ATOM 412 CB VAL A 33 6.863 2.519 2.435 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.683 3.470 2.531 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.778 1.453 3.515 1.00 0.00 C ATOM 415 OXT VAL A 33 8.273 -0.079 0.761 1.00 0.00 O ATOM 0 H VAL A 33 5.220 0.812 1.608 1.00 0.00 H new ATOM 0 HA VAL A 33 6.840 2.682 0.293 1.00 0.00 H new ATOM 0 HB VAL A 33 7.782 3.083 2.593 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.652 3.912 3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.791 4.260 1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.759 2.922 2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.736 1.930 4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.880 0.854 3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.657 0.810 3.462 1.00 0.00 H new TER 425 VAL A 33