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+ -151:sc= 0.159 (180deg=0.0115) 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 5.140 15.956 -10.248 1.00 0.00 N ATOM 2 CA CYS A 1 5.488 17.390 -10.354 1.00 0.00 C ATOM 3 C CYS A 1 6.028 17.762 -11.758 1.00 0.00 C ATOM 4 O CYS A 1 6.715 16.977 -12.423 1.00 0.00 O ATOM 5 CB CYS A 1 6.501 17.774 -9.257 1.00 0.00 C ATOM 6 SG CYS A 1 8.052 16.870 -9.439 1.00 0.00 S ATOM 0 H1 CYS A 1 4.376 15.835 -9.553 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.824 15.606 -11.175 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.975 15.418 -9.941 1.00 0.00 H new ATOM 0 HA CYS A 1 4.571 17.961 -10.208 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.696 18.845 -9.300 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.072 17.568 -8.276 1.00 0.00 H new ATOM 13 N ALA A 2 5.753 19.014 -12.168 1.00 0.00 N ATOM 14 CA ALA A 2 6.326 19.609 -13.404 1.00 0.00 C ATOM 15 C ALA A 2 7.839 19.989 -13.346 1.00 0.00 C ATOM 16 O ALA A 2 8.529 19.801 -14.353 1.00 0.00 O ATOM 17 CB ALA A 2 5.477 20.836 -13.791 1.00 0.00 C ATOM 0 H ALA A 2 5.132 19.644 -11.660 1.00 0.00 H new ATOM 0 HA ALA A 2 6.286 18.826 -14.161 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.882 21.287 -14.697 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.448 20.525 -13.969 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.500 21.565 -12.981 1.00 0.00 H new ATOM 23 N ASN A 3 8.347 20.536 -12.218 1.00 0.00 N ATOM 24 CA ASN A 3 9.734 21.088 -12.140 1.00 0.00 C ATOM 25 C ASN A 3 10.803 20.013 -11.720 1.00 0.00 C ATOM 26 O ASN A 3 10.434 19.023 -11.077 1.00 0.00 O ATOM 27 CB ASN A 3 9.805 22.323 -11.204 1.00 0.00 C ATOM 28 CG ASN A 3 8.912 23.525 -11.581 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.180 24.243 -12.544 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.841 23.763 -10.838 1.00 0.00 N ATOM 0 H ASN A 3 7.824 20.610 -11.346 1.00 0.00 H new ATOM 0 HA ASN A 3 9.985 21.405 -13.152 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.539 22.003 -10.196 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.839 22.665 -11.168 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.229 24.548 -11.062 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.628 23.161 -10.042 1.00 0.00 H new ATOM 37 N PRO A 4 12.129 20.167 -12.026 1.00 0.00 N ATOM 38 CA PRO A 4 13.189 19.191 -11.646 1.00 0.00 C ATOM 39 C PRO A 4 13.417 18.916 -10.127 1.00 0.00 C ATOM 40 O PRO A 4 13.413 17.748 -9.726 1.00 0.00 O ATOM 41 CB PRO A 4 14.441 19.694 -12.379 1.00 0.00 C ATOM 42 CG PRO A 4 13.974 20.743 -13.388 1.00 0.00 C ATOM 43 CD PRO A 4 12.674 21.293 -12.808 1.00 0.00 C ATOM 0 HA PRO A 4 12.878 18.190 -11.945 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.153 20.125 -11.675 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.949 18.872 -12.884 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.717 21.531 -13.511 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.812 20.301 -14.371 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.855 22.165 -12.180 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.986 21.603 -13.594 1.00 0.00 H new ATOM 51 N ALA A 5 13.619 19.967 -9.303 1.00 0.00 N ATOM 52 CA ALA A 5 13.918 19.819 -7.855 1.00 0.00 C ATOM 53 C ALA A 5 12.606 19.848 -7.015 1.00 0.00 C ATOM 54 O ALA A 5 12.215 20.893 -6.482 1.00 0.00 O ATOM 55 CB ALA A 5 14.914 20.929 -7.458 1.00 0.00 C ATOM 0 H ALA A 5 13.581 20.937 -9.616 1.00 0.00 H new ATOM 0 HA ALA A 5 14.377 18.852 -7.649 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.151 20.843 -6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.827 20.825 -8.043 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.468 21.904 -7.652 1.00 0.00 H new ATOM 61 N CYS A 6 11.925 18.687 -6.907 1.00 0.00 N ATOM 62 CA CYS A 6 10.622 18.575 -6.198 1.00 0.00 C ATOM 63 C CYS A 6 10.785 18.323 -4.670 1.00 0.00 C ATOM 64 O CYS A 6 10.386 19.185 -3.881 1.00 0.00 O ATOM 65 CB CYS A 6 9.746 17.518 -6.906 1.00 0.00 C ATOM 66 SG CYS A 6 9.527 17.955 -8.642 1.00 0.00 S ATOM 0 H CYS A 6 12.255 17.807 -7.303 1.00 0.00 H new ATOM 0 HA CYS A 6 10.108 19.534 -6.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.212 16.536 -6.826 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.775 17.451 -6.415 1.00 0.00 H new ATOM 71 N GLY A 7 11.359 17.176 -4.255 1.00 0.00 N ATOM 72 CA GLY A 7 11.569 16.863 -2.826 1.00 0.00 C ATOM 73 C GLY A 7 12.222 15.483 -2.577 1.00 0.00 C ATOM 74 O GLY A 7 12.513 14.717 -3.504 1.00 0.00 O ATOM 0 H GLY A 7 11.686 16.449 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.196 17.636 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.609 16.898 -2.311 1.00 0.00 H new ATOM 78 N ARG A 8 12.454 15.182 -1.286 1.00 0.00 N ATOM 79 CA ARG A 8 13.063 13.897 -0.842 1.00 0.00 C ATOM 80 C ARG A 8 12.179 13.350 0.311 1.00 0.00 C ATOM 81 O ARG A 8 12.244 13.837 1.446 1.00 0.00 O ATOM 82 CB ARG A 8 14.542 14.077 -0.395 1.00 0.00 C ATOM 83 CG ARG A 8 15.540 14.381 -1.536 1.00 0.00 C ATOM 84 CD ARG A 8 16.992 14.501 -1.040 1.00 0.00 C ATOM 85 NE ARG A 8 17.914 14.794 -2.164 1.00 0.00 N ATOM 86 CZ ARG A 8 19.245 14.957 -2.035 1.00 0.00 C ATOM 87 NH1 ARG A 8 19.897 14.874 -0.876 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.947 15.215 -3.123 1.00 0.00 N ATOM 0 H ARG A 8 12.229 15.814 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 8 13.094 13.189 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.589 14.887 0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.864 13.170 0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.481 13.591 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.251 15.310 -2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.061 15.292 -0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.291 13.574 -0.552 1.00 0.00 H new ATOM 0 HE ARG A 8 17.513 14.878 -3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.385 14.676 -0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.908 15.008 -0.849 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.479 15.286 -4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.957 15.344 -3.060 1.00 0.00 H new ATOM 102 N HIS A 9 11.335 12.351 -0.008 1.00 0.00 N ATOM 103 CA HIS A 9 10.374 11.748 0.960 1.00 0.00 C ATOM 104 C HIS A 9 10.364 10.201 0.799 1.00 0.00 C ATOM 105 O HIS A 9 10.800 9.506 1.722 1.00 0.00 O ATOM 106 CB HIS A 9 8.950 12.375 0.857 1.00 0.00 C ATOM 107 CG HIS A 9 8.827 13.826 1.331 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.792 14.931 0.492 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.762 14.240 2.675 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.717 15.935 1.420 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.690 15.620 2.753 1.00 0.00 N ATOM 0 H HIS A 9 11.293 11.934 -0.938 1.00 0.00 H new ATOM 0 HA HIS A 9 10.713 11.980 1.969 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.624 12.323 -0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.261 11.763 1.438 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.768 13.574 3.526 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.679 16.967 1.104 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.633 16.229 3.570 1.00 0.00 H new ATOM 120 N TYR A 10 9.858 9.664 -0.335 1.00 0.00 N ATOM 121 CA TYR A 10 9.722 8.198 -0.557 1.00 0.00 C ATOM 122 C TYR A 10 10.207 7.892 -1.999 1.00 0.00 C ATOM 123 O TYR A 10 9.567 8.292 -2.980 1.00 0.00 O ATOM 124 CB TYR A 10 8.257 7.716 -0.341 1.00 0.00 C ATOM 125 CG TYR A 10 7.743 7.790 1.110 1.00 0.00 C ATOM 126 CD1 TYR A 10 8.085 6.796 2.035 1.00 0.00 C ATOM 127 CD2 TYR A 10 6.952 8.868 1.525 1.00 0.00 C ATOM 128 CE1 TYR A 10 7.644 6.881 3.353 1.00 0.00 C ATOM 129 CE2 TYR A 10 6.515 8.953 2.845 1.00 0.00 C ATOM 130 CZ TYR A 10 6.859 7.959 3.759 1.00 0.00 C ATOM 131 OH TYR A 10 6.428 8.043 5.059 1.00 0.00 O ATOM 0 H TYR A 10 9.533 10.228 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 10 10.329 7.657 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.599 8.314 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.178 6.685 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.694 5.960 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.679 9.638 0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.910 6.111 4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.909 9.790 3.160 1.00 0.00 H new ATOM 0 HH TYR A 10 5.893 8.856 5.174 1.00 0.00 H new ATOM 141 N SER A 11 11.339 7.171 -2.114 1.00 0.00 N ATOM 142 CA SER A 11 11.942 6.805 -3.427 1.00 0.00 C ATOM 143 C SER A 11 11.298 5.539 -4.068 1.00 0.00 C ATOM 144 O SER A 11 10.719 5.622 -5.151 1.00 0.00 O ATOM 145 CB SER A 11 13.485 6.732 -3.307 1.00 0.00 C ATOM 146 OG SER A 11 13.922 5.739 -2.383 1.00 0.00 O ATOM 0 H SER A 11 11.864 6.824 -1.311 1.00 0.00 H new ATOM 0 HA SER A 11 11.711 7.600 -4.136 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.911 6.521 -4.288 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.867 7.704 -2.996 1.00 0.00 H new ATOM 0 HG SER A 11 14.901 5.734 -2.347 1.00 0.00 H new