USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 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= 0.235 K(o=0.23,f=-0.31) USER MOD Single : A 10 HIS : no HD1:sc= -0.717 X(o=-0.72,f=-0.55) USER MOD Single : A 11 TYR OH : rot 123:sc= 1.26 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.912 1.337 3.929 1.00 0.00 N ATOM 19 CA CYS A 2 -3.569 0.178 3.050 1.00 0.00 C ATOM 20 C CYS A 2 -2.527 -0.634 3.836 1.00 0.00 C ATOM 21 O CYS A 2 -1.929 -0.123 4.767 1.00 0.00 O ATOM 22 CB CYS A 2 -2.995 0.723 1.751 1.00 0.00 C ATOM 23 SG CYS A 2 -3.065 -0.293 0.257 1.00 0.00 S ATOM 0 HA CYS A 2 -4.424 -0.449 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.508 1.660 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.948 0.967 1.932 1.00 0.00 H new ATOM 28 N CYS A 3 -2.329 -1.869 3.446 1.00 0.00 N ATOM 29 CA CYS A 3 -1.334 -2.721 4.172 1.00 0.00 C ATOM 30 C CYS A 3 -0.864 -3.932 3.347 1.00 0.00 C ATOM 31 O CYS A 3 -1.043 -5.075 3.724 1.00 0.00 O ATOM 32 CB CYS A 3 -1.993 -3.176 5.494 1.00 0.00 C ATOM 33 SG CYS A 3 -0.887 -3.840 6.758 1.00 0.00 S ATOM 0 H CYS A 3 -2.806 -2.321 2.666 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.435 -2.134 4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.526 -2.326 5.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.739 -3.936 5.260 1.00 0.00 H new ATOM 38 N ASN A 4 -0.270 -3.617 2.228 1.00 0.00 N ATOM 39 CA ASN A 4 0.261 -4.662 1.290 1.00 0.00 C ATOM 40 C ASN A 4 1.647 -4.240 0.752 1.00 0.00 C ATOM 41 O ASN A 4 2.051 -3.108 0.935 1.00 0.00 O ATOM 42 CB ASN A 4 -0.737 -4.829 0.124 1.00 0.00 C ATOM 43 CG ASN A 4 -2.102 -5.263 0.677 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.244 -6.324 1.249 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.130 -4.474 0.527 1.00 0.00 N ATOM 0 H ASN A 4 -0.125 -2.658 1.913 1.00 0.00 H new ATOM 0 HA ASN A 4 0.375 -5.610 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.835 -3.891 -0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.366 -5.571 -0.583 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.043 -4.751 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.021 -3.580 0.048 1.00 0.00 H new ATOM 52 N PRO A 5 2.345 -5.148 0.104 1.00 0.00 N ATOM 53 CA PRO A 5 3.530 -4.800 -0.736 1.00 0.00 C ATOM 54 C PRO A 5 3.019 -3.977 -1.926 1.00 0.00 C ATOM 55 O PRO A 5 3.719 -3.148 -2.475 1.00 0.00 O ATOM 56 CB PRO A 5 4.156 -6.132 -1.155 1.00 0.00 C ATOM 57 CG PRO A 5 3.314 -7.254 -0.516 1.00 0.00 C ATOM 58 CD PRO A 5 2.066 -6.613 0.112 1.00 0.00 C ATOM 0 HA PRO A 5 4.285 -4.203 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.164 -6.228 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.192 -6.192 -0.822 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.027 -7.990 -1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.894 -7.781 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.169 -6.848 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.901 -6.979 1.125 1.00 0.00 H new ATOM 66 N ALA A 6 1.786 -4.259 -2.269 1.00 0.00 N ATOM 67 CA ALA A 6 1.102 -3.567 -3.400 1.00 0.00 C ATOM 68 C ALA A 6 0.794 -2.130 -2.961 1.00 0.00 C ATOM 69 O ALA A 6 0.719 -1.229 -3.776 1.00 0.00 O ATOM 70 CB ALA A 6 -0.196 -4.315 -3.728 1.00 0.00 C ATOM 0 H ALA A 6 1.213 -4.959 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 6 1.732 -3.551 -4.289 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.704 -3.817 -4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.037 -5.341 -4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.845 -4.319 -2.852 1.00 0.00 H new ATOM 76 N CYS A 7 0.625 -1.972 -1.670 1.00 0.00 N ATOM 77 CA CYS A 7 0.324 -0.641 -1.080 1.00 0.00 C ATOM 78 C CYS A 7 1.565 0.254 -1.067 1.00 0.00 C ATOM 79 O CYS A 7 1.491 1.353 -0.560 1.00 0.00 O ATOM 80 CB CYS A 7 -0.158 -0.821 0.336 1.00 0.00 C ATOM 81 SG CYS A 7 -1.695 -1.724 0.620 1.00 0.00 S ATOM 0 H CYS A 7 0.686 -2.730 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.444 -0.165 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.631 -1.328 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.271 0.170 0.775 1.00 0.00 H new ATOM 86 N GLY A 8 2.656 -0.232 -1.611 1.00 0.00 N ATOM 87 CA GLY A 8 3.934 0.554 -1.657 1.00 0.00 C ATOM 88 C GLY A 8 3.717 2.056 -1.937 1.00 0.00 C ATOM 89 O GLY A 8 4.477 2.892 -1.486 1.00 0.00 O ATOM 0 H GLY A 8 2.717 -1.158 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.457 0.440 -0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.581 0.137 -2.429 1.00 0.00 H new ATOM 93 N ARG A 9 2.675 2.336 -2.679 1.00 0.00 N ATOM 94 CA ARG A 9 2.306 3.728 -3.051 1.00 0.00 C ATOM 95 C ARG A 9 1.569 4.476 -1.923 1.00 0.00 C ATOM 96 O ARG A 9 1.898 5.609 -1.628 1.00 0.00 O ATOM 97 CB ARG A 9 1.417 3.651 -4.298 1.00 0.00 C ATOM 98 CG ARG A 9 2.121 2.946 -5.466 1.00 0.00 C ATOM 99 CD ARG A 9 3.276 3.806 -5.959 1.00 0.00 C ATOM 100 NE ARG A 9 3.913 3.121 -7.127 1.00 0.00 N ATOM 101 CZ ARG A 9 4.969 3.620 -7.719 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.500 4.739 -7.301 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.470 2.967 -8.731 1.00 0.00 N ATOM 0 H ARG A 9 2.045 1.627 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 9 3.219 4.292 -3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.497 3.119 -4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.131 4.658 -4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.490 1.971 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.414 2.769 -6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.916 4.793 -6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.005 3.954 -5.162 1.00 0.00 H new ATOM 0 HE ARG A 9 3.516 2.246 -7.470 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.092 5.232 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.323 5.119 -7.769 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.039 2.095 -9.039 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.292 3.328 -9.214 1.00 0.00 H new ATOM 117 N HIS A 10 0.600 3.820 -1.332 1.00 0.00 N ATOM 118 CA HIS A 10 -0.206 4.428 -0.224 1.00 0.00 C ATOM 119 C HIS A 10 -0.277 3.523 1.029 1.00 0.00 C ATOM 120 O HIS A 10 -1.307 3.367 1.657 1.00 0.00 O ATOM 121 CB HIS A 10 -1.600 4.718 -0.834 1.00 0.00 C ATOM 122 CG HIS A 10 -2.540 5.351 0.192 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.437 6.539 0.688 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.663 4.819 0.794 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.404 6.741 1.527 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.191 5.696 1.625 1.00 0.00 N ATOM 0 H HIS A 10 0.327 2.868 -1.576 1.00 0.00 H new ATOM 0 HA HIS A 10 0.259 5.343 0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.492 5.384 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.036 3.790 -1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.052 3.828 0.611 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.545 7.659 2.079 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.020 5.587 2.209 1.00 0.00 H new ATOM 134 N TYR A 11 0.849 2.948 1.358 1.00 0.00 N ATOM 135 CA TYR A 11 0.943 2.045 2.552 1.00 0.00 C ATOM 136 C TYR A 11 0.850 2.891 3.815 1.00 0.00 C ATOM 137 O TYR A 11 1.194 4.057 3.816 1.00 0.00 O ATOM 138 CB TYR A 11 2.279 1.312 2.510 1.00 0.00 C ATOM 139 CG TYR A 11 2.557 0.441 3.745 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.168 0.986 4.859 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.219 -0.898 3.756 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.439 0.208 5.962 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.491 -1.676 4.861 1.00 0.00 C ATOM 144 CZ TYR A 11 3.103 -1.128 5.972 1.00 0.00 C ATOM 145 OH TYR A 11 3.379 -1.905 7.078 1.00 0.00 O ATOM 0 H TYR A 11 1.723 3.065 0.845 1.00 0.00 H new ATOM 0 HA TYR A 11 0.132 1.316 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.308 0.682 1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.080 2.044 2.408 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.435 2.032 4.864 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.739 -1.338 2.894 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.918 0.648 6.824 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.224 -2.722 4.858 1.00 0.00 H new ATOM 0 HH TYR A 11 2.551 -2.314 7.405 1.00 0.00 H new ATOM 155 N SER A 12 0.385 2.245 4.849 1.00 0.00 N ATOM 156 CA SER A 12 0.221 2.923 6.172 1.00 0.00 C ATOM 157 C SER A 12 -0.224 1.908 7.234 1.00 0.00 C ATOM 158 O SER A 12 -1.351 1.932 7.689 1.00 0.00 O ATOM 159 CB SER A 12 -0.830 4.049 6.013 1.00 0.00 C ATOM 160 OG SER A 12 -0.868 4.698 7.276 1.00 0.00 O ATOM 0 H SER A 12 0.107 1.264 4.836 1.00 0.00 H new ATOM 0 HA SER A 12 1.169 3.351 6.498 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.548 4.743 5.221 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.806 3.643 5.748 1.00 0.00 H new ATOM 0 HG SER A 12 -1.518 5.431 7.248 1.00 0.00 H new ATOM 166 N CYS A 13 0.682 1.034 7.599 1.00 0.00 N ATOM 167 CA CYS A 13 0.350 0.002 8.629 1.00 0.00 C ATOM 168 C CYS A 13 1.633 -0.570 9.251 1.00 0.00 C ATOM 169 O CYS A 13 1.639 -1.621 9.861 1.00 0.00 O ATOM 170 CB CYS A 13 -0.460 -1.109 7.951 1.00 0.00 C ATOM 171 SG CYS A 13 0.405 -2.296 6.899 1.00 0.00 S ATOM 0 H CYS A 13 1.632 0.991 7.230 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.234 0.452 9.432 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.969 -1.671 8.734 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.232 -0.633 7.346 1.00 0.00 H new