USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 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 Set 1.1: A 8 ASN : amide:sc= -0.762 X(o=0.27,f=0.26) USER MOD Set 1.2: A 12 SER OG : rot 85:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.087) USER MOD Single : A 5 LYS NZ :NH3+ 150:sc= 0.327 (180deg=-0.0719) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.644 -4.598 1.317 1.00 0.00 N ATOM 2 CA GLY A 1 10.326 -3.698 0.224 1.00 0.00 C ATOM 3 C GLY A 1 8.870 -3.284 0.238 1.00 0.00 C ATOM 4 O GLY A 1 8.223 -3.216 -0.806 1.00 0.00 O ATOM 0 H1 GLY A 1 11.604 -4.977 1.187 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.596 -4.081 2.218 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.961 -5.382 1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.956 -2.811 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.556 -4.183 -0.724 1.00 0.00 H new ATOM 8 N CYS A 2 8.355 -3.015 1.427 1.00 0.00 N ATOM 9 CA CYS A 2 6.968 -2.609 1.581 1.00 0.00 C ATOM 10 C CYS A 2 6.790 -1.129 1.254 1.00 0.00 C ATOM 11 O CYS A 2 5.790 -0.733 0.660 1.00 0.00 O ATOM 12 CB CYS A 2 6.476 -2.914 2.998 1.00 0.00 C ATOM 13 SG CYS A 2 7.597 -2.357 4.323 1.00 0.00 S ATOM 0 H CYS A 2 8.878 -3.071 2.301 1.00 0.00 H new ATOM 0 HA CYS A 2 6.366 -3.182 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.503 -2.443 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.327 -3.989 3.094 1.00 0.00 H new ATOM 18 N ALA A 3 7.760 -0.312 1.645 1.00 0.00 N ATOM 19 CA ALA A 3 7.698 1.121 1.387 1.00 0.00 C ATOM 20 C ALA A 3 7.709 1.402 -0.111 1.00 0.00 C ATOM 21 O ALA A 3 8.581 0.922 -0.832 1.00 0.00 O ATOM 22 CB ALA A 3 8.855 1.832 2.071 1.00 0.00 C ATOM 0 H ALA A 3 8.598 -0.616 2.141 1.00 0.00 H new ATOM 0 HA ALA A 3 6.763 1.503 1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.795 2.901 1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.802 1.662 3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.799 1.443 1.688 1.00 0.00 H new ATOM 28 N GLY A 4 6.728 2.167 -0.574 1.00 0.00 N ATOM 29 CA GLY A 4 6.642 2.481 -1.986 1.00 0.00 C ATOM 30 C GLY A 4 5.560 1.679 -2.673 1.00 0.00 C ATOM 31 O GLY A 4 5.169 1.985 -3.800 1.00 0.00 O ATOM 0 H GLY A 4 5.992 2.575 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.441 3.545 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.602 2.280 -2.462 1.00 0.00 H new ATOM 35 N LYS A 5 5.067 0.653 -1.984 1.00 0.00 N ATOM 36 CA LYS A 5 4.010 -0.193 -2.517 1.00 0.00 C ATOM 37 C LYS A 5 2.734 0.594 -2.718 1.00 0.00 C ATOM 38 O LYS A 5 2.595 1.723 -2.252 1.00 0.00 O ATOM 39 CB LYS A 5 3.701 -1.352 -1.579 1.00 0.00 C ATOM 40 CG LYS A 5 4.593 -2.558 -1.744 1.00 0.00 C ATOM 41 CD LYS A 5 4.233 -3.375 -2.972 1.00 0.00 C ATOM 42 CE LYS A 5 4.844 -4.766 -2.902 1.00 0.00 C ATOM 43 NZ LYS A 5 4.333 -5.540 -1.735 1.00 0.00 N ATOM 0 H LYS A 5 5.386 0.389 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 5 4.370 -0.576 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.779 -0.999 -0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.667 -1.659 -1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.631 -2.233 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.518 -3.187 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.149 -3.454 -3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.585 -2.864 -3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.621 -5.307 -3.822 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.929 -4.683 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.333 -6.554 -1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.945 -5.371 -0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.364 -5.235 -1.514 1.00 0.00 H new ATOM 57 N SER A 6 1.797 -0.035 -3.379 1.00 0.00 N ATOM 58 CA SER A 6 0.502 0.568 -3.627 1.00 0.00 C ATOM 59 C SER A 6 -0.533 -0.077 -2.718 1.00 0.00 C ATOM 60 O SER A 6 -0.399 -1.252 -2.371 1.00 0.00 O ATOM 61 CB SER A 6 0.119 0.401 -5.093 1.00 0.00 C ATOM 62 OG SER A 6 1.216 0.722 -5.935 1.00 0.00 O ATOM 0 H SER A 6 1.903 -0.975 -3.761 1.00 0.00 H new ATOM 0 HA SER A 6 0.545 1.635 -3.410 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.200 -0.625 -5.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.728 1.045 -5.329 1.00 0.00 H new ATOM 0 HG SER A 6 0.953 0.608 -6.872 1.00 0.00 H new ATOM 68 N CYS A 7 -1.539 0.684 -2.314 1.00 0.00 N ATOM 69 CA CYS A 7 -2.561 0.166 -1.423 1.00 0.00 C ATOM 70 C CYS A 7 -3.795 1.052 -1.442 1.00 0.00 C ATOM 71 O CYS A 7 -3.829 2.081 -2.120 1.00 0.00 O ATOM 72 CB CYS A 7 -2.010 0.082 0.003 1.00 0.00 C ATOM 73 SG CYS A 7 -1.929 1.677 0.880 1.00 0.00 S ATOM 0 H CYS A 7 -1.668 1.658 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.844 -0.829 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.632 -0.603 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.010 -0.349 -0.033 1.00 0.00 H new ATOM 78 N ASN A 8 -4.804 0.645 -0.686 1.00 0.00 N ATOM 79 CA ASN A 8 -6.051 1.391 -0.590 1.00 0.00 C ATOM 80 C ASN A 8 -6.734 1.104 0.739 1.00 0.00 C ATOM 81 O ASN A 8 -6.629 -0.002 1.278 1.00 0.00 O ATOM 82 CB ASN A 8 -7.022 1.068 -1.739 1.00 0.00 C ATOM 83 CG ASN A 8 -6.605 -0.120 -2.585 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.875 0.025 -3.562 1.00 0.00 O ATOM 85 ND2 ASN A 8 -7.046 -1.302 -2.193 1.00 0.00 N ATOM 0 H ASN A 8 -4.783 -0.206 -0.125 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.792 2.447 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.010 0.875 -1.322 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.113 1.944 -2.381 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.782 -2.142 -2.708 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.651 -1.375 -1.375 1.00 0.00 H new ATOM 92 N ILE A 9 -7.433 2.113 1.255 1.00 0.00 N ATOM 93 CA ILE A 9 -8.156 2.025 2.528 1.00 0.00 C ATOM 94 C ILE A 9 -9.163 0.867 2.529 1.00 0.00 C ATOM 95 O ILE A 9 -9.604 0.416 3.583 1.00 0.00 O ATOM 96 CB ILE A 9 -8.898 3.351 2.832 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.939 4.538 2.695 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.506 3.327 4.230 1.00 0.00 C ATOM 99 CD1 ILE A 9 -8.608 5.885 2.868 1.00 0.00 C ATOM 0 H ILE A 9 -7.516 3.022 0.800 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.414 1.839 3.304 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.706 3.462 2.109 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.145 4.439 3.435 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.467 4.500 1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.021 4.269 4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.217 2.504 4.304 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.716 3.191 4.968 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.867 6.676 2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.383 6.006 2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.056 5.944 3.860 1.00 0.00 H new ATOM 111 N LEU A 10 -9.511 0.392 1.334 1.00 0.00 N ATOM 112 CA LEU A 10 -10.455 -0.714 1.167 1.00 0.00 C ATOM 113 C LEU A 10 -10.059 -1.936 1.999 1.00 0.00 C ATOM 114 O LEU A 10 -10.914 -2.726 2.391 1.00 0.00 O ATOM 115 CB LEU A 10 -10.536 -1.106 -0.309 1.00 0.00 C ATOM 116 CG LEU A 10 -11.041 -0.009 -1.246 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.849 -0.421 -2.695 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.505 0.298 -0.969 1.00 0.00 C ATOM 0 H LEU A 10 -9.148 0.762 0.455 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.428 -0.372 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.546 -1.418 -0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.191 -1.972 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.460 0.895 -1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.213 0.371 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.790 -0.592 -2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.406 -1.338 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.847 1.081 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.101 -0.601 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.618 0.634 0.062 1.00 0.00 H new ATOM 130 N GLY A 11 -8.764 -2.089 2.261 1.00 0.00 N ATOM 131 CA GLY A 11 -8.298 -3.219 3.045 1.00 0.00 C ATOM 132 C GLY A 11 -7.963 -4.415 2.182 1.00 0.00 C ATOM 133 O GLY A 11 -7.302 -5.349 2.630 1.00 0.00 O ATOM 0 H GLY A 11 -8.031 -1.453 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.416 -2.925 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.065 -3.498 3.768 1.00 0.00 H new ATOM 137 N SER A 12 -8.419 -4.374 0.939 1.00 0.00 N ATOM 138 CA SER A 12 -8.175 -5.441 -0.016 1.00 0.00 C ATOM 139 C SER A 12 -6.706 -5.487 -0.396 1.00 0.00 C ATOM 140 O SER A 12 -6.136 -6.553 -0.625 1.00 0.00 O ATOM 141 CB SER A 12 -9.026 -5.210 -1.265 1.00 0.00 C ATOM 142 OG SER A 12 -8.849 -3.887 -1.756 1.00 0.00 O ATOM 0 H SER A 12 -8.968 -3.600 0.566 1.00 0.00 H new ATOM 0 HA SER A 12 -8.446 -6.393 0.440 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.751 -5.929 -2.036 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.077 -5.379 -1.031 1.00 0.00 H new ATOM 0 HG SER A 12 -8.056 -3.855 -2.331 1.00 0.00 H new ATOM 148 N ASP A 13 -6.114 -4.306 -0.474 1.00 0.00 N ATOM 149 CA ASP A 13 -4.724 -4.158 -0.851 1.00 0.00 C ATOM 150 C ASP A 13 -3.957 -3.382 0.208 1.00 0.00 C ATOM 151 O ASP A 13 -3.555 -2.256 -0.035 1.00 0.00 O ATOM 152 CB ASP A 13 -4.642 -3.412 -2.187 1.00 0.00 C ATOM 153 CG ASP A 13 -5.474 -4.072 -3.268 1.00 0.00 C ATOM 154 OD1 ASP A 13 -5.000 -5.049 -3.878 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.632 -3.629 -3.472 1.00 0.00 O ATOM 0 H ASP A 13 -6.587 -3.424 -0.277 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.279 -5.149 -0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.980 -2.385 -2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.602 -3.364 -2.510 1.00 0.00 H new ATOM 160 N PRO A 14 -3.762 -3.949 1.409 1.00 0.00 N ATOM 161 CA PRO A 14 -3.035 -3.274 2.488 1.00 0.00 C ATOM 162 C PRO A 14 -1.523 -3.220 2.216 1.00 0.00 C ATOM 163 O PRO A 14 -1.100 -2.866 1.119 1.00 0.00 O ATOM 164 CB PRO A 14 -3.380 -4.121 3.713 1.00 0.00 C ATOM 165 CG PRO A 14 -3.602 -5.479 3.167 1.00 0.00 C ATOM 166 CD PRO A 14 -4.242 -5.278 1.819 1.00 0.00 C ATOM 0 HA PRO A 14 -3.315 -2.227 2.607 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.571 -4.113 4.443 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.269 -3.745 4.219 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.662 -6.023 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.247 -6.064 3.823 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.940 -6.050 1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.330 -5.311 1.882 1.00 0.00 H new ATOM 174 N CYS A 15 -0.704 -3.544 3.206 1.00 0.00 N ATOM 175 CA CYS A 15 0.736 -3.484 3.026 1.00 0.00 C ATOM 176 C CYS A 15 1.457 -4.657 3.664 1.00 0.00 C ATOM 177 O CYS A 15 0.948 -5.287 4.592 1.00 0.00 O ATOM 178 CB CYS A 15 1.268 -2.185 3.612 1.00 0.00 C ATOM 179 SG CYS A 15 0.670 -0.712 2.743 1.00 0.00 S ATOM 0 H CYS A 15 -1.009 -3.847 4.131 1.00 0.00 H new ATOM 0 HA CYS A 15 0.928 -3.530 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.979 -2.122 4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.357 -2.200 3.582 1.00 0.00 H new ATOM 184 N ASP A 16 2.657 -4.920 3.152 1.00 0.00 N ATOM 185 CA ASP A 16 3.508 -5.994 3.648 1.00 0.00 C ATOM 186 C ASP A 16 3.870 -5.716 5.102 1.00 0.00 C ATOM 187 O ASP A 16 3.953 -4.552 5.508 1.00 0.00 O ATOM 188 CB ASP A 16 4.795 -6.088 2.819 1.00 0.00 C ATOM 189 CG ASP A 16 4.558 -5.975 1.324 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.979 -6.901 0.725 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.944 -4.939 0.738 1.00 0.00 O ATOM 0 H ASP A 16 3.066 -4.393 2.380 1.00 0.00 H new ATOM 0 HA ASP A 16 2.967 -6.937 3.568 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.478 -5.299 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.286 -7.038 3.031 1.00 0.00 H new ATOM 196 N ALA A 17 4.076 -6.776 5.877 1.00 0.00 N ATOM 197 CA ALA A 17 4.421 -6.641 7.288 1.00 0.00 C ATOM 198 C ALA A 17 5.614 -5.707 7.478 1.00 0.00 C ATOM 199 O ALA A 17 6.699 -5.951 6.949 1.00 0.00 O ATOM 200 CB ALA A 17 4.715 -8.006 7.892 1.00 0.00 C ATOM 0 H ALA A 17 4.010 -7.740 5.551 1.00 0.00 H new ATOM 0 HA ALA A 17 3.567 -6.203 7.804 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.971 -7.890 8.945 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.834 -8.642 7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.551 -8.465 7.364 1.00 0.00 H new ATOM 206 N GLY A 18 5.392 -4.631 8.218 1.00 0.00 N ATOM 207 CA GLY A 18 6.438 -3.658 8.458 1.00 0.00 C ATOM 208 C GLY A 18 5.996 -2.264 8.070 1.00 0.00 C ATOM 209 O GLY A 18 6.308 -1.288 8.748 1.00 0.00 O ATOM 0 H GLY A 18 4.499 -4.413 8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.716 -3.673 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.328 -3.930 7.890 1.00 0.00 H new ATOM 213 N CYS A 19 5.255 -2.178 6.976 1.00 0.00 N ATOM 214 CA CYS A 19 4.751 -0.904 6.486 1.00 0.00 C ATOM 215 C CYS A 19 3.236 -0.841 6.619 1.00 0.00 C ATOM 216 O CYS A 19 2.561 -1.871 6.619 1.00 0.00 O ATOM 217 CB CYS A 19 5.153 -0.697 5.026 1.00 0.00 C ATOM 218 SG CYS A 19 6.944 -0.485 4.758 1.00 0.00 S ATOM 0 H CYS A 19 4.988 -2.981 6.407 1.00 0.00 H new ATOM 0 HA CYS A 19 5.190 -0.110 7.090 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.810 -1.552 4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.634 0.181 4.640 1.00 0.00 H new ATOM 223 N PHE A 20 2.698 0.366 6.720 1.00 0.00 N ATOM 224 CA PHE A 20 1.260 0.541 6.838 1.00 0.00 C ATOM 225 C PHE A 20 0.711 1.259 5.616 1.00 0.00 C ATOM 226 O PHE A 20 1.417 2.043 4.975 1.00 0.00 O ATOM 227 CB PHE A 20 0.886 1.280 8.132 1.00 0.00 C ATOM 228 CG PHE A 20 1.578 2.601 8.342 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.190 3.729 7.636 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.612 2.713 9.258 1.00 0.00 C ATOM 231 CE1 PHE A 20 1.818 4.942 7.841 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.247 3.923 9.464 1.00 0.00 C ATOM 233 CZ PHE A 20 2.849 5.039 8.755 1.00 0.00 C ATOM 0 H PHE A 20 3.234 1.234 6.723 1.00 0.00 H new ATOM 0 HA PHE A 20 0.803 -0.447 6.889 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.191 1.448 8.137 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.111 0.632 8.979 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.387 3.659 6.917 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.925 1.844 9.818 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.503 5.814 7.287 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.054 3.996 10.179 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.343 5.986 8.915 1.00 0.00 H new ATOM 243 N CYS A 21 -0.539 0.971 5.287 1.00 0.00 N ATOM 244 CA CYS A 21 -1.183 1.578 4.134 1.00 0.00 C ATOM 245 C CYS A 21 -1.563 3.024 4.436 1.00 0.00 C ATOM 246 O CYS A 21 -2.399 3.288 5.303 1.00 0.00 O ATOM 247 CB CYS A 21 -2.423 0.768 3.730 1.00 0.00 C ATOM 248 SG CYS A 21 -3.342 1.479 2.326 1.00 0.00 S ATOM 0 H CYS A 21 -1.128 0.319 5.804 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.480 1.575 3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.115 -0.246 3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.091 0.692 4.588 1.00 0.00 H new ATOM 253 N LEU A 22 -0.942 3.953 3.725 1.00 0.00 N ATOM 254 CA LEU A 22 -1.210 5.367 3.913 1.00 0.00 C ATOM 255 C LEU A 22 -1.971 5.919 2.711 1.00 0.00 C ATOM 256 O LEU A 22 -1.498 5.830 1.578 1.00 0.00 O ATOM 257 CB LEU A 22 0.103 6.131 4.097 1.00 0.00 C ATOM 258 CG LEU A 22 -0.045 7.595 4.505 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.636 7.698 5.902 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.297 8.303 4.434 1.00 0.00 C ATOM 0 H LEU A 22 -0.245 3.749 3.009 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.820 5.494 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.699 5.619 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.664 6.086 3.164 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.726 8.084 3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.735 8.748 6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.617 7.224 5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.021 7.196 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.174 9.345 4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.001 7.816 5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.680 8.256 3.414 1.00 0.00 H new ATOM 272 N PRO A 23 -3.162 6.488 2.939 1.00 0.00 N ATOM 273 CA PRO A 23 -3.992 7.047 1.867 1.00 0.00 C ATOM 274 C PRO A 23 -3.340 8.241 1.172 1.00 0.00 C ATOM 275 O PRO A 23 -2.851 9.166 1.821 1.00 0.00 O ATOM 276 CB PRO A 23 -5.273 7.481 2.584 1.00 0.00 C ATOM 277 CG PRO A 23 -4.886 7.632 4.015 1.00 0.00 C ATOM 278 CD PRO A 23 -3.802 6.623 4.259 1.00 0.00 C ATOM 0 HA PRO A 23 -4.158 6.318 1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.654 8.418 2.178 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.062 6.738 2.465 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.532 8.642 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.739 7.455 4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.096 6.966 5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.207 5.674 4.609 1.00 0.00 H new ATOM 286 N VAL A 24 -3.350 8.209 -0.152 1.00 0.00 N ATOM 287 CA VAL A 24 -2.780 9.278 -0.957 1.00 0.00 C ATOM 288 C VAL A 24 -3.903 10.122 -1.556 1.00 0.00 C ATOM 289 O VAL A 24 -3.690 11.250 -1.999 1.00 0.00 O ATOM 290 CB VAL A 24 -1.878 8.720 -2.089 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.699 8.224 -3.274 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.860 9.761 -2.531 1.00 0.00 C ATOM 0 H VAL A 24 -3.751 7.445 -0.696 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.158 9.896 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.340 7.862 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.030 7.841 -4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.368 7.428 -2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.287 9.047 -3.680 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.238 9.348 -3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.380 10.645 -2.900 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.231 10.037 -1.685 1.00 0.00 H new ATOM 302 N GLY A 25 -5.103 9.553 -1.567 1.00 0.00 N ATOM 303 CA GLY A 25 -6.249 10.245 -2.113 1.00 0.00 C ATOM 304 C GLY A 25 -7.514 9.979 -1.325 1.00 0.00 C ATOM 305 O GLY A 25 -7.516 10.061 -0.100 1.00 0.00 O ATOM 0 H GLY A 25 -5.300 8.620 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.051 11.317 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.397 9.936 -3.148 1.00 0.00 H new ATOM 309 N ILE A 26 -8.591 9.662 -2.032 1.00 0.00 N ATOM 310 CA ILE A 26 -9.875 9.391 -1.394 1.00 0.00 C ATOM 311 C ILE A 26 -9.899 8.009 -0.762 1.00 0.00 C ATOM 312 O ILE A 26 -10.519 7.795 0.276 1.00 0.00 O ATOM 313 CB ILE A 26 -11.044 9.512 -2.392 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.760 8.706 -3.666 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.299 10.973 -2.721 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.909 8.697 -4.653 1.00 0.00 C ATOM 0 H ILE A 26 -8.602 9.586 -3.049 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.999 10.143 -0.615 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.940 9.098 -1.930 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.877 9.117 -4.155 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.523 7.679 -3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.126 11.048 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.550 11.513 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.403 11.408 -3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.633 8.107 -5.527 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.789 8.259 -4.183 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.133 9.719 -4.960 1.00 0.00 H new ATOM 328 N VAL A 27 -9.224 7.075 -1.403 1.00 0.00 N ATOM 329 CA VAL A 27 -9.168 5.710 -0.914 1.00 0.00 C ATOM 330 C VAL A 27 -7.835 5.059 -1.274 1.00 0.00 C ATOM 331 O VAL A 27 -7.317 4.235 -0.524 1.00 0.00 O ATOM 332 CB VAL A 27 -10.345 4.862 -1.458 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.305 4.762 -2.977 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.352 3.478 -0.826 1.00 0.00 C ATOM 0 H VAL A 27 -8.705 7.236 -2.266 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.256 5.749 0.172 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.270 5.369 -1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.145 4.160 -3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.371 5.760 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.371 4.294 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.187 2.901 -1.223 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.416 2.968 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.458 3.572 0.255 1.00 0.00 H new ATOM 344 N ALA A 28 -7.280 5.440 -2.419 1.00 0.00 N ATOM 345 CA ALA A 28 -6.004 4.896 -2.862 1.00 0.00 C ATOM 346 C ALA A 28 -4.862 5.498 -2.061 1.00 0.00 C ATOM 347 O ALA A 28 -4.976 6.618 -1.561 1.00 0.00 O ATOM 348 CB ALA A 28 -5.796 5.162 -4.344 1.00 0.00 C ATOM 0 H ALA A 28 -7.693 6.122 -3.055 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.018 3.818 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.837 4.748 -4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.597 4.692 -4.914 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.804 6.237 -4.525 1.00 0.00 H new ATOM 354 N GLY A 29 -3.769 4.761 -1.943 1.00 0.00 N ATOM 355 CA GLY A 29 -2.622 5.242 -1.207 1.00 0.00 C ATOM 356 C GLY A 29 -1.376 4.440 -1.506 1.00 0.00 C ATOM 357 O GLY A 29 -1.324 3.707 -2.498 1.00 0.00 O ATOM 0 H GLY A 29 -3.657 3.831 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.446 6.289 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.833 5.198 -0.139 1.00 0.00 H new ATOM 361 N VAL A 30 -0.380 4.562 -0.643 1.00 0.00 N ATOM 362 CA VAL A 30 0.872 3.836 -0.797 1.00 0.00 C ATOM 363 C VAL A 30 1.377 3.362 0.548 1.00 0.00 C ATOM 364 O VAL A 30 1.036 3.916 1.594 1.00 0.00 O ATOM 365 CB VAL A 30 1.990 4.660 -1.475 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.619 5.031 -2.903 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.327 5.904 -0.664 1.00 0.00 C ATOM 0 H VAL A 30 -0.415 5.164 0.180 1.00 0.00 H new ATOM 0 HA VAL A 30 0.641 2.994 -1.449 1.00 0.00 H new ATOM 0 HB VAL A 30 2.879 4.031 -1.514 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.427 5.610 -3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.458 4.123 -3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.706 5.626 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.117 6.463 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.440 6.531 -0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.666 5.610 0.329 1.00 0.00 H new ATOM 377 N CYS A 31 2.180 2.327 0.510 1.00 0.00 N ATOM 378 CA CYS A 31 2.738 1.750 1.709 1.00 0.00 C ATOM 379 C CYS A 31 3.932 2.536 2.215 1.00 0.00 C ATOM 380 O CYS A 31 4.876 2.804 1.470 1.00 0.00 O ATOM 381 CB CYS A 31 3.145 0.326 1.425 1.00 0.00 C ATOM 382 SG CYS A 31 1.740 -0.751 1.030 1.00 0.00 S ATOM 0 H CYS A 31 2.465 1.861 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 31 1.976 1.780 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.849 0.315 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.670 -0.075 2.292 1.00 0.00 H new ATOM 387 N VAL A 32 3.891 2.896 3.487 1.00 0.00 N ATOM 388 CA VAL A 32 4.978 3.645 4.094 1.00 0.00 C ATOM 389 C VAL A 32 5.301 3.113 5.486 1.00 0.00 C ATOM 390 O VAL A 32 4.541 2.313 6.039 1.00 0.00 O ATOM 391 CB VAL A 32 4.636 5.141 4.165 1.00 0.00 C ATOM 392 CG1 VAL A 32 3.539 5.408 5.175 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.875 5.970 4.469 1.00 0.00 C ATOM 0 H VAL A 32 3.119 2.682 4.118 1.00 0.00 H new ATOM 0 HA VAL A 32 5.859 3.518 3.465 1.00 0.00 H new ATOM 0 HB VAL A 32 4.263 5.442 3.186 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.320 6.476 5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.641 4.861 4.890 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.865 5.080 6.162 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.605 7.025 4.514 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.293 5.662 5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.616 5.818 3.684 1.00 0.00 H new TER 403 VAL A 32