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 4 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.26) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.391 F(o=-1,f=-0.39) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.3 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.922 1.345 3.943 1.00 0.00 N ATOM 19 CA CYS A 2 -3.560 0.199 3.056 1.00 0.00 C ATOM 20 C CYS A 2 -2.516 -0.609 3.842 1.00 0.00 C ATOM 21 O CYS A 2 -1.918 -0.096 4.771 1.00 0.00 O ATOM 22 CB CYS A 2 -2.973 0.751 1.767 1.00 0.00 C ATOM 23 SG CYS A 2 -3.068 -0.231 0.252 1.00 0.00 S ATOM 0 HA CYS A 2 -4.412 -0.427 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.461 1.705 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.920 0.964 1.953 1.00 0.00 H new ATOM 28 N CYS A 3 -2.319 -1.843 3.452 1.00 0.00 N ATOM 29 CA CYS A 3 -1.323 -2.696 4.177 1.00 0.00 C ATOM 30 C CYS A 3 -0.856 -3.907 3.351 1.00 0.00 C ATOM 31 O CYS A 3 -1.021 -5.049 3.737 1.00 0.00 O ATOM 32 CB CYS A 3 -1.978 -3.147 5.500 1.00 0.00 C ATOM 33 SG CYS A 3 -0.871 -3.812 6.763 1.00 0.00 S ATOM 0 H CYS A 3 -2.797 -2.295 2.673 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.422 -2.111 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.508 -2.295 5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.726 -3.905 5.269 1.00 0.00 H new ATOM 38 N ASN A 4 -0.280 -3.597 2.221 1.00 0.00 N ATOM 39 CA ASN A 4 0.243 -4.644 1.280 1.00 0.00 C ATOM 40 C ASN A 4 1.624 -4.225 0.732 1.00 0.00 C ATOM 41 O ASN A 4 2.034 -3.095 0.910 1.00 0.00 O ATOM 42 CB ASN A 4 -0.762 -4.814 0.120 1.00 0.00 C ATOM 43 CG ASN A 4 -2.101 -5.338 0.659 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.428 -6.498 0.511 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.904 -4.524 1.288 1.00 0.00 N ATOM 0 H ASN A 4 -0.144 -2.639 1.898 1.00 0.00 H new ATOM 0 HA ASN A 4 0.358 -5.590 1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.912 -3.860 -0.385 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.362 -5.507 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.795 -4.864 1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.640 -3.547 1.419 1.00 0.00 H new ATOM 52 N PRO A 5 2.314 -5.138 0.080 1.00 0.00 N ATOM 53 CA PRO A 5 3.495 -4.796 -0.769 1.00 0.00 C ATOM 54 C PRO A 5 2.981 -3.970 -1.956 1.00 0.00 C ATOM 55 O PRO A 5 3.684 -3.147 -2.510 1.00 0.00 O ATOM 56 CB PRO A 5 4.109 -6.134 -1.192 1.00 0.00 C ATOM 57 CG PRO A 5 3.271 -7.249 -0.536 1.00 0.00 C ATOM 58 CD PRO A 5 2.027 -6.601 0.090 1.00 0.00 C ATOM 0 HA PRO A 5 4.257 -4.203 -0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.101 -6.235 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.150 -6.197 -0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.981 -7.994 -1.277 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.855 -7.767 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.129 -6.832 -0.484 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.859 -6.964 1.104 1.00 0.00 H new ATOM 66 N ALA A 6 1.744 -4.242 -2.287 1.00 0.00 N ATOM 67 CA ALA A 6 1.055 -3.543 -3.413 1.00 0.00 C ATOM 68 C ALA A 6 0.775 -2.101 -2.973 1.00 0.00 C ATOM 69 O ALA A 6 0.712 -1.200 -3.787 1.00 0.00 O ATOM 70 CB ALA A 6 -0.257 -4.272 -3.722 1.00 0.00 C ATOM 0 H ALA A 6 1.169 -4.937 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 6 1.673 -3.539 -4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.768 -3.769 -4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.043 -5.303 -4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.895 -4.263 -2.838 1.00 0.00 H new ATOM 76 N CYS A 7 0.617 -1.942 -1.680 1.00 0.00 N ATOM 77 CA CYS A 7 0.344 -0.606 -1.087 1.00 0.00 C ATOM 78 C CYS A 7 1.609 0.254 -1.060 1.00 0.00 C ATOM 79 O CYS A 7 1.576 1.338 -0.517 1.00 0.00 O ATOM 80 CB CYS A 7 -0.156 -0.785 0.324 1.00 0.00 C ATOM 81 SG CYS A 7 -1.704 -1.676 0.588 1.00 0.00 S ATOM 0 H CYS A 7 0.668 -2.702 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.405 -0.104 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.622 -1.300 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.266 0.206 0.764 1.00 0.00 H new ATOM 86 N GLY A 8 2.681 -0.242 -1.634 1.00 0.00 N ATOM 87 CA GLY A 8 3.976 0.514 -1.669 1.00 0.00 C ATOM 88 C GLY A 8 3.795 2.025 -1.925 1.00 0.00 C ATOM 89 O GLY A 8 4.584 2.834 -1.476 1.00 0.00 O ATOM 0 H GLY A 8 2.713 -1.155 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.497 0.373 -0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.613 0.094 -2.448 1.00 0.00 H new ATOM 93 N ARG A 9 2.748 2.343 -2.646 1.00 0.00 N ATOM 94 CA ARG A 9 2.408 3.749 -2.995 1.00 0.00 C ATOM 95 C ARG A 9 1.587 4.465 -1.904 1.00 0.00 C ATOM 96 O ARG A 9 1.837 5.618 -1.613 1.00 0.00 O ATOM 97 CB ARG A 9 1.619 3.725 -4.303 1.00 0.00 C ATOM 98 CG ARG A 9 2.457 3.184 -5.429 1.00 0.00 C ATOM 99 CD ARG A 9 1.666 3.220 -6.746 1.00 0.00 C ATOM 100 NE ARG A 9 2.542 2.676 -7.829 1.00 0.00 N ATOM 101 CZ ARG A 9 2.126 2.588 -9.067 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.921 2.977 -9.393 1.00 0.00 N ATOM 103 NH2 ARG A 9 2.947 2.102 -9.957 1.00 0.00 N ATOM 0 H ARG A 9 2.093 1.655 -3.019 1.00 0.00 H new ATOM 0 HA ARG A 9 3.337 4.311 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.726 3.111 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.282 4.733 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.369 3.773 -5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.761 2.161 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.755 2.627 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.361 4.240 -6.979 1.00 0.00 H new ATOM 0 HE ARG A 9 3.486 2.366 -7.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.296 3.353 -8.680 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.606 2.904 -10.360 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.882 1.804 -9.679 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.654 2.020 -10.930 1.00 0.00 H new ATOM 117 N HIS A 10 0.637 3.758 -1.340 1.00 0.00 N ATOM 118 CA HIS A 10 -0.244 4.334 -0.268 1.00 0.00 C ATOM 119 C HIS A 10 -0.303 3.437 0.989 1.00 0.00 C ATOM 120 O HIS A 10 -1.346 3.227 1.577 1.00 0.00 O ATOM 121 CB HIS A 10 -1.648 4.531 -0.906 1.00 0.00 C ATOM 122 CG HIS A 10 -2.620 5.284 0.021 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.459 5.820 1.290 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 -3.848 5.556 -0.280 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 -3.581 6.382 1.694 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 -4.408 6.195 0.697 1.00 0.00 N flip ATOM 0 H HIS A 10 0.430 2.789 -1.580 1.00 0.00 H new ATOM 0 HA HIS A 10 0.159 5.284 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.544 5.081 -1.841 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.070 3.557 -1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.334 5.290 -1.207 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.773 6.882 2.632 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.377 6.514 0.690 1.00 0.00 H new ATOM 134 N TYR A 11 0.842 2.934 1.366 1.00 0.00 N ATOM 135 CA TYR A 11 0.947 2.048 2.572 1.00 0.00 C ATOM 136 C TYR A 11 0.823 2.905 3.824 1.00 0.00 C ATOM 137 O TYR A 11 1.138 4.080 3.813 1.00 0.00 O ATOM 138 CB TYR A 11 2.297 1.343 2.550 1.00 0.00 C ATOM 139 CG TYR A 11 2.569 0.467 3.782 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.158 1.008 4.910 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.244 -0.875 3.776 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.419 0.222 6.010 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.506 -1.662 4.877 1.00 0.00 C ATOM 144 CZ TYR A 11 3.096 -1.119 6.001 1.00 0.00 C ATOM 145 OH TYR A 11 3.359 -1.910 7.101 1.00 0.00 O ATOM 0 H TYR A 11 1.726 3.100 0.884 1.00 0.00 H new ATOM 0 HA TYR A 11 0.153 1.301 2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.356 0.722 1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.085 2.092 2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.416 2.057 4.928 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.781 -1.311 2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.879 0.658 6.885 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.248 -2.711 4.860 1.00 0.00 H new ATOM 0 HH TYR A 11 2.523 -2.300 7.431 1.00 0.00 H new ATOM 155 N SER A 12 0.369 2.259 4.864 1.00 0.00 N ATOM 156 CA SER A 12 0.179 2.947 6.178 1.00 0.00 C ATOM 157 C SER A 12 -0.252 1.932 7.246 1.00 0.00 C ATOM 158 O SER A 12 -1.377 1.950 7.709 1.00 0.00 O ATOM 159 CB SER A 12 -0.895 4.047 5.998 1.00 0.00 C ATOM 160 OG SER A 12 -0.964 4.706 7.255 1.00 0.00 O ATOM 0 H SER A 12 0.118 1.270 4.861 1.00 0.00 H new ATOM 0 HA SER A 12 1.114 3.400 6.508 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.619 4.741 5.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.858 3.616 5.725 1.00 0.00 H new ATOM 0 HG SER A 12 -1.631 5.423 7.212 1.00 0.00 H new ATOM 166 N CYS A 13 0.663 1.070 7.609 1.00 0.00 N ATOM 167 CA CYS A 13 0.349 0.037 8.645 1.00 0.00 C ATOM 168 C CYS A 13 1.645 -0.513 9.258 1.00 0.00 C ATOM 169 O CYS A 13 1.694 -1.603 9.793 1.00 0.00 O ATOM 170 CB CYS A 13 -0.454 -1.086 7.976 1.00 0.00 C ATOM 171 SG CYS A 13 0.414 -2.263 6.914 1.00 0.00 S ATOM 0 H CYS A 13 1.611 1.036 7.235 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.237 0.479 9.451 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.947 -1.654 8.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.239 -0.621 7.380 1.00 0.00 H new