USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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+ -147:sc= 0.343 (180deg=0.0462) 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 4.182 16.613 -10.112 1.00 0.00 N ATOM 2 CA CYS A 1 4.913 17.890 -10.261 1.00 0.00 C ATOM 3 C CYS A 1 5.879 17.846 -11.473 1.00 0.00 C ATOM 4 O CYS A 1 6.673 16.912 -11.630 1.00 0.00 O ATOM 5 CB CYS A 1 5.648 18.253 -8.957 1.00 0.00 C ATOM 6 SG CYS A 1 6.711 16.912 -8.381 1.00 0.00 S ATOM 0 H1 CYS A 1 3.230 16.800 -9.736 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.103 16.148 -11.039 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.698 15.992 -9.456 1.00 0.00 H new ATOM 0 HA CYS A 1 4.186 18.677 -10.460 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.249 19.148 -9.117 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.918 18.493 -8.184 1.00 0.00 H new ATOM 13 N ALA A 2 5.814 18.897 -12.312 1.00 0.00 N ATOM 14 CA ALA A 2 6.689 19.044 -13.509 1.00 0.00 C ATOM 15 C ALA A 2 8.136 19.576 -13.265 1.00 0.00 C ATOM 16 O ALA A 2 9.029 19.228 -14.044 1.00 0.00 O ATOM 17 CB ALA A 2 5.957 19.945 -14.523 1.00 0.00 C ATOM 0 H ALA A 2 5.159 19.669 -12.187 1.00 0.00 H new ATOM 0 HA ALA A 2 6.854 18.032 -13.878 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.576 20.070 -15.411 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.010 19.483 -14.803 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.767 20.919 -14.073 1.00 0.00 H new ATOM 23 N ASN A 3 8.374 20.413 -12.231 1.00 0.00 N ATOM 24 CA ASN A 3 9.691 21.068 -11.981 1.00 0.00 C ATOM 25 C ASN A 3 10.858 20.083 -11.603 1.00 0.00 C ATOM 26 O ASN A 3 10.581 19.065 -10.959 1.00 0.00 O ATOM 27 CB ASN A 3 9.510 22.201 -10.926 1.00 0.00 C ATOM 28 CG ASN A 3 9.206 21.792 -9.465 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.113 21.557 -8.669 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.940 21.708 -9.085 1.00 0.00 N ATOM 0 H ASN A 3 7.663 20.658 -11.542 1.00 0.00 H new ATOM 0 HA ASN A 3 10.016 21.496 -12.929 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.419 22.802 -10.922 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.702 22.848 -11.267 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.712 21.447 -8.126 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.193 21.905 -9.752 1.00 0.00 H new ATOM 37 N PRO A 4 12.156 20.342 -11.943 1.00 0.00 N ATOM 38 CA PRO A 4 13.286 19.420 -11.656 1.00 0.00 C ATOM 39 C PRO A 4 13.658 19.189 -10.157 1.00 0.00 C ATOM 40 O PRO A 4 13.892 18.036 -9.784 1.00 0.00 O ATOM 41 CB PRO A 4 14.398 20.043 -12.514 1.00 0.00 C ATOM 42 CG PRO A 4 14.100 21.534 -12.574 1.00 0.00 C ATOM 43 CD PRO A 4 12.605 21.495 -12.750 1.00 0.00 C ATOM 0 HA PRO A 4 13.048 18.385 -11.902 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.378 19.859 -12.075 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.410 19.607 -13.513 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.399 22.056 -11.665 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.605 22.027 -13.405 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.143 22.421 -12.407 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.334 21.373 -13.799 1.00 0.00 H new ATOM 51 N ALA A 5 13.685 20.243 -9.310 1.00 0.00 N ATOM 52 CA ALA A 5 13.877 20.096 -7.843 1.00 0.00 C ATOM 53 C ALA A 5 12.504 20.011 -7.103 1.00 0.00 C ATOM 54 O ALA A 5 12.093 20.947 -6.408 1.00 0.00 O ATOM 55 CB ALA A 5 14.764 21.264 -7.365 1.00 0.00 C ATOM 0 H ALA A 5 13.576 21.210 -9.616 1.00 0.00 H new ATOM 0 HA ALA A 5 14.383 19.160 -7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.923 21.184 -6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.725 21.225 -7.878 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.271 22.210 -7.589 1.00 0.00 H new ATOM 61 N CYS A 6 11.805 18.866 -7.258 1.00 0.00 N ATOM 62 CA CYS A 6 10.481 18.616 -6.629 1.00 0.00 C ATOM 63 C CYS A 6 10.639 17.766 -5.334 1.00 0.00 C ATOM 64 O CYS A 6 10.464 18.314 -4.241 1.00 0.00 O ATOM 65 CB CYS A 6 9.528 18.021 -7.692 1.00 0.00 C ATOM 66 SG CYS A 6 7.938 17.593 -6.956 1.00 0.00 S ATOM 0 H CYS A 6 12.139 18.085 -7.823 1.00 0.00 H new ATOM 0 HA CYS A 6 10.023 19.545 -6.290 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.379 18.740 -8.497 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.979 17.134 -8.136 1.00 0.00 H new ATOM 71 N GLY A 7 10.967 16.462 -5.442 1.00 0.00 N ATOM 72 CA GLY A 7 11.127 15.583 -4.266 1.00 0.00 C ATOM 73 C GLY A 7 11.532 14.132 -4.619 1.00 0.00 C ATOM 74 O GLY A 7 11.709 13.766 -5.787 1.00 0.00 O ATOM 0 H GLY A 7 11.126 15.994 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.882 16.010 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.190 15.563 -3.709 1.00 0.00 H new ATOM 78 N ARG A 8 11.678 13.305 -3.567 1.00 0.00 N ATOM 79 CA ARG A 8 12.036 11.865 -3.702 1.00 0.00 C ATOM 80 C ARG A 8 10.876 11.047 -3.073 1.00 0.00 C ATOM 81 O ARG A 8 10.776 10.927 -1.847 1.00 0.00 O ATOM 82 CB ARG A 8 13.402 11.552 -3.029 1.00 0.00 C ATOM 83 CG ARG A 8 14.635 12.140 -3.753 1.00 0.00 C ATOM 84 CD ARG A 8 15.962 11.766 -3.068 1.00 0.00 C ATOM 85 NE ARG A 8 17.117 12.348 -3.794 1.00 0.00 N ATOM 86 CZ ARG A 8 18.404 12.190 -3.429 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.797 11.488 -2.367 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.333 12.766 -4.169 1.00 0.00 N ATOM 0 H ARG A 8 11.554 13.606 -2.600 1.00 0.00 H new ATOM 0 HA ARG A 8 12.159 11.596 -4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.383 11.933 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.519 10.470 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.650 11.784 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.545 13.226 -3.792 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.957 12.124 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.062 10.681 -3.028 1.00 0.00 H new ATOM 0 HE ARG A 8 16.924 12.906 -4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.105 11.030 -1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.790 11.409 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.067 13.311 -4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.317 12.666 -3.921 1.00 0.00 H new ATOM 102 N HIS A 9 9.985 10.524 -3.936 1.00 0.00 N ATOM 103 CA HIS A 9 8.739 9.829 -3.506 1.00 0.00 C ATOM 104 C HIS A 9 8.532 8.533 -4.342 1.00 0.00 C ATOM 105 O HIS A 9 8.592 7.442 -3.766 1.00 0.00 O ATOM 106 CB HIS A 9 7.504 10.779 -3.549 1.00 0.00 C ATOM 107 CG HIS A 9 7.487 11.893 -2.496 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.812 13.218 -2.750 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.178 11.725 -1.132 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.678 13.743 -1.491 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.298 12.929 -0.458 1.00 0.00 N ATOM 0 H HIS A 9 10.100 10.567 -4.949 1.00 0.00 H new ATOM 0 HA HIS A 9 8.848 9.532 -2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.455 11.237 -4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.602 10.178 -3.431 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.888 10.790 -0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.871 14.791 -1.315 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.146 13.147 0.527 1.00 0.00 H new ATOM 120 N TYR A 10 8.271 8.641 -5.664 1.00 0.00 N ATOM 121 CA TYR A 10 7.964 7.474 -6.536 1.00 0.00 C ATOM 122 C TYR A 10 8.800 7.620 -7.836 1.00 0.00 C ATOM 123 O TYR A 10 8.559 8.527 -8.643 1.00 0.00 O ATOM 124 CB TYR A 10 6.442 7.379 -6.851 1.00 0.00 C ATOM 125 CG TYR A 10 5.538 7.037 -5.651 1.00 0.00 C ATOM 126 CD1 TYR A 10 5.410 5.713 -5.214 1.00 0.00 C ATOM 127 CD2 TYR A 10 4.856 8.052 -4.969 1.00 0.00 C ATOM 128 CE1 TYR A 10 4.615 5.411 -4.110 1.00 0.00 C ATOM 129 CE2 TYR A 10 4.065 7.748 -3.864 1.00 0.00 C ATOM 130 CZ TYR A 10 3.942 6.427 -3.435 1.00 0.00 C ATOM 131 OH TYR A 10 3.162 6.129 -2.347 1.00 0.00 O ATOM 0 H TYR A 10 8.266 9.533 -6.159 1.00 0.00 H new ATOM 0 HA TYR A 10 8.227 6.549 -6.022 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.115 8.330 -7.271 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.295 6.623 -7.622 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.930 4.922 -5.735 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.944 9.076 -5.302 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.520 4.388 -3.777 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.546 8.536 -3.339 1.00 0.00 H new ATOM 0 HH TYR A 10 2.765 6.952 -1.994 1.00 0.00 H new ATOM 141 N SER A 11 9.776 6.712 -8.029 1.00 0.00 N ATOM 142 CA SER A 11 10.674 6.724 -9.213 1.00 0.00 C ATOM 143 C SER A 11 10.085 5.830 -10.338 1.00 0.00 C ATOM 144 O SER A 11 9.955 4.611 -10.206 1.00 0.00 O ATOM 145 CB SER A 11 12.079 6.257 -8.771 1.00 0.00 C ATOM 146 OG SER A 11 13.010 6.368 -9.842 1.00 0.00 O ATOM 0 H SER A 11 9.968 5.952 -7.377 1.00 0.00 H new ATOM 0 HA SER A 11 10.758 7.731 -9.621 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.417 6.857 -7.926 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.033 5.223 -8.430 1.00 0.00 H new ATOM 0 HG SER A 11 13.893 6.069 -9.540 1.00 0.00 H new HETATM 152 N NH2 A 12 9.718 6.414 -11.470 1.00 0.00 N TER 155 NH2 A 12