USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 CYS N :NH3+ -139:sc= 0.1 (180deg=-0.158) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.310 17.114 -9.623 1.00 0.00 N ATOM 2 CA CYS A 1 5.031 18.273 -10.187 1.00 0.00 C ATOM 3 C CYS A 1 5.875 17.880 -11.427 1.00 0.00 C ATOM 4 O CYS A 1 6.631 16.902 -11.406 1.00 0.00 O ATOM 5 CB CYS A 1 5.912 18.935 -9.106 1.00 0.00 C ATOM 6 SG CYS A 1 7.189 17.811 -8.495 1.00 0.00 S ATOM 0 H1 CYS A 1 3.350 17.403 -9.348 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.254 16.359 -10.336 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.818 16.762 -8.787 1.00 0.00 H new ATOM 0 HA CYS A 1 4.287 18.996 -10.522 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.382 19.828 -9.518 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.285 19.258 -8.275 1.00 0.00 H new ATOM 13 N ALA A 2 5.796 18.715 -12.480 1.00 0.00 N ATOM 14 CA ALA A 2 6.776 18.693 -13.606 1.00 0.00 C ATOM 15 C ALA A 2 8.130 19.454 -13.390 1.00 0.00 C ATOM 16 O ALA A 2 8.968 19.440 -14.297 1.00 0.00 O ATOM 17 CB ALA A 2 6.040 19.231 -14.850 1.00 0.00 C ATOM 0 H ALA A 2 5.065 19.419 -12.584 1.00 0.00 H new ATOM 0 HA ALA A 2 7.105 17.659 -13.710 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.720 19.234 -15.702 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.184 18.593 -15.070 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.695 20.247 -14.658 1.00 0.00 H new ATOM 23 N ASN A 3 8.372 20.088 -12.220 1.00 0.00 N ATOM 24 CA ASN A 3 9.604 20.882 -11.947 1.00 0.00 C ATOM 25 C ASN A 3 10.844 19.982 -11.609 1.00 0.00 C ATOM 26 O ASN A 3 10.657 18.894 -11.051 1.00 0.00 O ATOM 27 CB ASN A 3 9.338 21.870 -10.774 1.00 0.00 C ATOM 28 CG ASN A 3 8.351 23.016 -11.080 1.00 0.00 C ATOM 29 OD1 ASN A 3 8.680 23.970 -11.785 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.134 22.947 -10.563 1.00 0.00 N ATOM 0 H ASN A 3 7.722 20.067 -11.435 1.00 0.00 H new ATOM 0 HA ASN A 3 9.844 21.429 -12.859 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.957 21.303 -9.924 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.289 22.305 -10.466 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.459 23.689 -10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.872 22.152 -9.980 1.00 0.00 H new ATOM 37 N PRO A 4 12.120 20.386 -11.888 1.00 0.00 N ATOM 38 CA PRO A 4 13.323 19.554 -11.631 1.00 0.00 C ATOM 39 C PRO A 4 13.671 19.277 -10.134 1.00 0.00 C ATOM 40 O PRO A 4 13.864 18.110 -9.782 1.00 0.00 O ATOM 41 CB PRO A 4 14.385 20.325 -12.430 1.00 0.00 C ATOM 42 CG PRO A 4 13.965 21.777 -12.427 1.00 0.00 C ATOM 43 CD PRO A 4 12.471 21.617 -12.625 1.00 0.00 C ATOM 0 HA PRO A 4 13.201 18.517 -11.942 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.370 20.207 -11.978 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.454 19.945 -13.449 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.210 22.280 -11.492 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.433 22.348 -13.229 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.927 22.478 -12.238 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.220 21.530 -13.682 1.00 0.00 H new ATOM 51 N ALA A 5 13.724 20.313 -9.269 1.00 0.00 N ATOM 52 CA ALA A 5 13.943 20.142 -7.809 1.00 0.00 C ATOM 53 C ALA A 5 12.592 20.212 -7.035 1.00 0.00 C ATOM 54 O ALA A 5 12.275 21.223 -6.399 1.00 0.00 O ATOM 55 CB ALA A 5 14.967 21.204 -7.357 1.00 0.00 C ATOM 0 H ALA A 5 13.618 21.286 -9.556 1.00 0.00 H new ATOM 0 HA ALA A 5 14.350 19.156 -7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.148 21.103 -6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.902 21.061 -7.898 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.575 22.199 -7.566 1.00 0.00 H new ATOM 61 N CYS A 6 11.801 19.118 -7.086 1.00 0.00 N ATOM 62 CA CYS A 6 10.531 18.989 -6.318 1.00 0.00 C ATOM 63 C CYS A 6 10.301 17.527 -5.832 1.00 0.00 C ATOM 64 O CYS A 6 10.219 17.308 -4.620 1.00 0.00 O ATOM 65 CB CYS A 6 9.327 19.586 -7.088 1.00 0.00 C ATOM 66 SG CYS A 6 8.977 18.700 -8.621 1.00 0.00 S ATOM 0 H CYS A 6 12.018 18.300 -7.656 1.00 0.00 H new ATOM 0 HA CYS A 6 10.625 19.591 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.444 19.563 -6.449 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.528 20.633 -7.315 1.00 0.00 H new ATOM 71 N GLY A 7 10.198 16.542 -6.747 1.00 0.00 N ATOM 72 CA GLY A 7 9.990 15.126 -6.381 1.00 0.00 C ATOM 73 C GLY A 7 9.890 14.187 -7.608 1.00 0.00 C ATOM 74 O GLY A 7 9.990 14.607 -8.767 1.00 0.00 O ATOM 0 H GLY A 7 10.256 16.703 -7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.813 14.797 -5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.078 15.040 -5.791 1.00 0.00 H new ATOM 78 N ARG A 8 9.681 12.887 -7.327 1.00 0.00 N ATOM 79 CA ARG A 8 9.547 11.840 -8.379 1.00 0.00 C ATOM 80 C ARG A 8 8.047 11.720 -8.770 1.00 0.00 C ATOM 81 O ARG A 8 7.267 11.031 -8.103 1.00 0.00 O ATOM 82 CB ARG A 8 10.136 10.486 -7.894 1.00 0.00 C ATOM 83 CG ARG A 8 11.676 10.459 -7.728 1.00 0.00 C ATOM 84 CD ARG A 8 12.254 9.094 -7.303 1.00 0.00 C ATOM 85 NE ARG A 8 11.924 8.742 -5.898 1.00 0.00 N ATOM 86 CZ ARG A 8 12.283 7.592 -5.296 1.00 0.00 C ATOM 87 NH1 ARG A 8 12.984 6.627 -5.890 1.00 0.00 N ATOM 88 NH2 ARG A 8 11.917 7.409 -4.040 1.00 0.00 N ATOM 0 H ARG A 8 9.600 12.527 -6.376 1.00 0.00 H new ATOM 0 HA ARG A 8 10.119 12.123 -9.263 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.679 10.231 -6.938 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.849 9.709 -8.602 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.135 10.755 -8.671 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.961 11.206 -6.987 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.870 8.319 -7.967 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.337 9.109 -7.424 1.00 0.00 H new ATOM 0 HE ARG A 8 11.389 9.417 -5.352 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.282 6.736 -6.859 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.223 5.779 -5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.379 8.128 -3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.172 6.549 -3.554 1.00 0.00 H new ATOM 102 N HIS A 9 7.658 12.454 -9.829 1.00 0.00 N ATOM 103 CA HIS A 9 6.233 12.629 -10.223 1.00 0.00 C ATOM 104 C HIS A 9 6.115 12.656 -11.775 1.00 0.00 C ATOM 105 O HIS A 9 5.562 11.711 -12.344 1.00 0.00 O ATOM 106 CB HIS A 9 5.585 13.879 -9.551 1.00 0.00 C ATOM 107 CG HIS A 9 5.356 13.796 -8.040 1.00 0.00 C ATOM 108 ND1 HIS A 9 4.365 13.038 -7.432 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.117 14.466 -7.063 1.00 0.00 C ATOM 110 CE1 HIS A 9 4.626 13.313 -6.116 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.655 14.158 -5.795 1.00 0.00 N ATOM 0 H HIS A 9 8.313 12.944 -10.438 1.00 0.00 H new ATOM 0 HA HIS A 9 5.665 11.774 -9.855 1.00 0.00 H new ATOM 0 HB2 HIS A 9 6.218 14.743 -9.754 1.00 0.00 H new ATOM 0 HB3 HIS A 9 4.625 14.067 -10.032 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.945 15.127 -7.273 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.025 12.867 -5.337 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.986 14.471 -4.882 1.00 0.00 H new ATOM 120 N TYR A 10 6.601 13.725 -12.448 1.00 0.00 N ATOM 121 CA TYR A 10 6.453 13.903 -13.919 1.00 0.00 C ATOM 122 C TYR A 10 7.816 14.394 -14.476 1.00 0.00 C ATOM 123 O TYR A 10 8.283 15.487 -14.136 1.00 0.00 O ATOM 124 CB TYR A 10 5.315 14.905 -14.274 1.00 0.00 C ATOM 125 CG TYR A 10 3.890 14.465 -13.890 1.00 0.00 C ATOM 126 CD1 TYR A 10 3.197 13.535 -14.673 1.00 0.00 C ATOM 127 CD2 TYR A 10 3.285 14.973 -12.735 1.00 0.00 C ATOM 128 CE1 TYR A 10 1.920 13.118 -14.303 1.00 0.00 C ATOM 129 CE2 TYR A 10 2.011 14.553 -12.364 1.00 0.00 C ATOM 130 CZ TYR A 10 1.327 13.627 -13.149 1.00 0.00 C ATOM 131 OH TYR A 10 0.071 13.213 -12.783 1.00 0.00 O ATOM 0 H TYR A 10 7.105 14.487 -11.993 1.00 0.00 H new ATOM 0 HA TYR A 10 6.174 12.952 -14.373 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.526 15.855 -13.782 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.341 15.089 -15.348 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.654 13.139 -15.568 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.810 15.695 -12.128 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.389 12.400 -14.911 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.553 14.945 -11.468 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.194 13.664 -11.954 1.00 0.00 H new ATOM 141 N SER A 11 8.445 13.569 -15.335 1.00 0.00 N ATOM 142 CA SER A 11 9.749 13.895 -15.974 1.00 0.00 C ATOM 143 C SER A 11 9.767 13.354 -17.432 1.00 0.00 C ATOM 144 O SER A 11 9.690 14.133 -18.383 1.00 0.00 O ATOM 145 CB SER A 11 10.929 13.418 -15.088 1.00 0.00 C ATOM 146 OG SER A 11 12.175 13.824 -15.642 1.00 0.00 O ATOM 0 H SER A 11 8.071 12.660 -15.609 1.00 0.00 H new ATOM 0 HA SER A 11 9.877 14.975 -16.052 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.823 13.826 -14.083 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.904 12.332 -14.995 1.00 0.00 H new ATOM 0 HG SER A 11 12.905 13.514 -15.067 1.00 0.00 H new