USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 37:sc= 0.819! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.788 4.923 -0.891 1.00 0.00 N ATOM 9 CA CYS A 2 -1.317 3.534 -0.621 1.00 0.00 C ATOM 10 C CYS A 2 -1.789 3.061 0.757 1.00 0.00 C ATOM 11 O CYS A 2 -1.752 1.886 1.064 1.00 0.00 O ATOM 12 CB CYS A 2 0.209 3.616 -0.664 1.00 0.00 C ATOM 13 SG CYS A 2 0.786 3.281 -2.349 1.00 0.00 S ATOM 0 HA CYS A 2 -1.710 2.823 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.540 4.604 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.642 2.896 0.030 1.00 0.00 H new ATOM 18 N CYS A 3 -2.234 3.961 1.590 1.00 0.00 N ATOM 19 CA CYS A 3 -2.704 3.551 2.945 1.00 0.00 C ATOM 20 C CYS A 3 -4.132 3.005 2.869 1.00 0.00 C ATOM 21 O CYS A 3 -4.610 2.361 3.783 1.00 0.00 O ATOM 22 CB CYS A 3 -2.660 4.827 3.784 1.00 0.00 C ATOM 23 SG CYS A 3 -0.983 5.064 4.425 1.00 0.00 S ATOM 0 H CYS A 3 -2.293 4.960 1.393 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.087 2.761 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.955 5.684 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.370 4.759 4.608 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.940 6.150 5.138 1.00 0.00 H new ATOM 28 N SER A 4 -4.818 3.256 1.786 1.00 0.00 N ATOM 29 CA SER A 4 -6.215 2.750 1.653 1.00 0.00 C ATOM 30 C SER A 4 -6.343 1.872 0.406 1.00 0.00 C ATOM 31 O SER A 4 -7.432 1.574 -0.046 1.00 0.00 O ATOM 32 CB SER A 4 -7.075 4.006 1.520 1.00 0.00 C ATOM 33 OG SER A 4 -8.045 3.806 0.500 1.00 0.00 O ATOM 0 H SER A 4 -4.472 3.789 0.988 1.00 0.00 H new ATOM 0 HA SER A 4 -6.518 2.137 2.502 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.567 4.226 2.468 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.449 4.865 1.279 1.00 0.00 H new ATOM 0 HG SER A 4 -8.362 2.879 0.527 1.00 0.00 H new ATOM 39 N ASP A 5 -5.241 1.453 -0.154 1.00 0.00 N ATOM 40 CA ASP A 5 -5.297 0.591 -1.372 1.00 0.00 C ATOM 41 C ASP A 5 -5.026 -0.868 -0.989 1.00 0.00 C ATOM 42 O ASP A 5 -4.416 -1.136 0.027 1.00 0.00 O ATOM 43 CB ASP A 5 -4.187 1.126 -2.281 1.00 0.00 C ATOM 44 CG ASP A 5 -4.572 0.917 -3.746 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.754 0.984 -4.043 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.679 0.696 -4.547 1.00 0.00 O ATOM 0 H ASP A 5 -4.302 1.670 0.179 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.271 0.617 -1.861 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.024 2.186 -2.086 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.249 0.614 -2.065 1.00 0.00 H new ATOM 51 N PRO A 6 -5.492 -1.766 -1.817 1.00 0.00 N ATOM 52 CA PRO A 6 -5.299 -3.206 -1.561 1.00 0.00 C ATOM 53 C PRO A 6 -3.933 -3.643 -2.094 1.00 0.00 C ATOM 54 O PRO A 6 -3.432 -4.700 -1.765 1.00 0.00 O ATOM 55 CB PRO A 6 -6.434 -3.857 -2.345 1.00 0.00 C ATOM 56 CG PRO A 6 -6.790 -2.885 -3.431 1.00 0.00 C ATOM 57 CD PRO A 6 -6.231 -1.529 -3.058 1.00 0.00 C ATOM 0 HA PRO A 6 -5.317 -3.475 -0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.122 -4.814 -2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.291 -4.055 -1.701 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.380 -3.215 -4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.872 -2.830 -3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.579 -1.140 -3.840 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.026 -0.798 -2.913 1.00 0.00 H new ATOM 65 N ARG A 7 -3.328 -2.826 -2.912 1.00 0.00 N ATOM 66 CA ARG A 7 -1.987 -3.175 -3.470 1.00 0.00 C ATOM 67 C ARG A 7 -0.894 -2.507 -2.632 1.00 0.00 C ATOM 68 O ARG A 7 0.255 -2.903 -2.655 1.00 0.00 O ATOM 69 CB ARG A 7 -1.976 -2.619 -4.898 1.00 0.00 C ATOM 70 CG ARG A 7 -3.359 -2.781 -5.532 1.00 0.00 C ATOM 71 CD ARG A 7 -3.256 -2.605 -7.049 1.00 0.00 C ATOM 72 NE ARG A 7 -4.413 -1.739 -7.413 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.503 -1.233 -8.614 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.585 -1.490 -9.506 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.517 -0.472 -8.923 1.00 0.00 N ATOM 0 H ARG A 7 -3.704 -1.929 -3.220 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.803 -4.249 -3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.694 -1.566 -4.885 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.229 -3.142 -5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.764 -3.765 -5.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.048 -2.046 -5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.311 -2.140 -7.330 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.304 -3.565 -7.562 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.137 -1.541 -6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.794 -2.088 -9.266 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.659 -1.093 -10.443 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.236 -0.274 -8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.590 -0.075 -9.860 1.00 0.00 H new ATOM 89 N CYS A 8 -1.252 -1.494 -1.896 1.00 0.00 N ATOM 90 CA CYS A 8 -0.248 -0.782 -1.048 1.00 0.00 C ATOM 91 C CYS A 8 -0.549 -1.021 0.433 1.00 0.00 C ATOM 92 O CYS A 8 -0.304 -0.180 1.274 1.00 0.00 O ATOM 93 CB CYS A 8 -0.433 0.694 -1.385 1.00 0.00 C ATOM 94 SG CYS A 8 0.937 1.268 -2.417 1.00 0.00 S ATOM 0 H CYS A 8 -2.201 -1.124 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 8 0.769 -1.127 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.379 0.841 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.480 1.282 -0.468 1.00 0.00 H new ATOM 99 N ARG A 9 -1.095 -2.159 0.745 1.00 0.00 N ATOM 100 CA ARG A 9 -1.442 -2.476 2.165 1.00 0.00 C ATOM 101 C ARG A 9 -0.383 -1.942 3.137 1.00 0.00 C ATOM 102 O ARG A 9 -0.706 -1.422 4.187 1.00 0.00 O ATOM 103 CB ARG A 9 -1.514 -4.007 2.232 1.00 0.00 C ATOM 104 CG ARG A 9 -0.420 -4.628 1.358 1.00 0.00 C ATOM 105 CD ARG A 9 -1.053 -5.236 0.104 1.00 0.00 C ATOM 106 NE ARG A 9 -1.129 -6.697 0.383 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.648 -7.506 -0.501 1.00 0.00 C ATOM 108 NH1 ARG A 9 -2.101 -7.039 -1.634 1.00 0.00 N ATOM 109 NH2 ARG A 9 -1.711 -8.786 -0.255 1.00 0.00 N ATOM 0 H ARG A 9 -1.320 -2.894 0.074 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.381 -2.006 2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.397 -4.339 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.494 -4.347 1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.311 -3.870 1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.115 -5.396 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.042 -4.817 -0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.450 -5.034 -0.781 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.775 -7.066 1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.050 -6.039 -1.831 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.506 -7.674 -2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.355 -9.154 0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.116 -9.419 -0.945 1.00 0.00 H new ATOM 123 N TYR A 10 0.876 -2.070 2.815 1.00 0.00 N ATOM 124 CA TYR A 10 1.930 -1.571 3.749 1.00 0.00 C ATOM 125 C TYR A 10 2.914 -0.652 3.021 1.00 0.00 C ATOM 126 O TYR A 10 3.677 0.065 3.637 1.00 0.00 O ATOM 127 CB TYR A 10 2.645 -2.828 4.242 1.00 0.00 C ATOM 128 CG TYR A 10 1.897 -3.403 5.419 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.775 -4.211 5.210 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.330 -3.130 6.723 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.084 -4.747 6.303 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.640 -3.666 7.816 1.00 0.00 C ATOM 133 CZ TYR A 10 0.517 -4.475 7.606 1.00 0.00 C ATOM 134 OH TYR A 10 -0.162 -5.005 8.684 1.00 0.00 O ATOM 0 H TYR A 10 1.220 -2.494 1.954 1.00 0.00 H new ATOM 0 HA TYR A 10 1.505 -0.987 4.565 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.704 -3.564 3.440 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.668 -2.588 4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.441 -4.422 4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.196 -2.506 6.885 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.783 -5.370 6.141 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.974 -3.456 8.821 1.00 0.00 H new ATOM 0 HH TYR A 10 0.271 -4.719 9.516 1.00 0.00 H new ATOM 144 N ARG A 11 2.911 -0.668 1.717 1.00 0.00 N ATOM 145 CA ARG A 11 3.855 0.202 0.958 1.00 0.00 C ATOM 146 C ARG A 11 3.346 1.650 0.917 1.00 0.00 C ATOM 147 O ARG A 11 3.342 2.281 -0.122 1.00 0.00 O ATOM 148 CB ARG A 11 3.887 -0.398 -0.449 1.00 0.00 C ATOM 149 CG ARG A 11 4.758 -1.657 -0.453 1.00 0.00 C ATOM 150 CD ARG A 11 4.188 -2.673 -1.447 1.00 0.00 C ATOM 151 NE ARG A 11 5.364 -3.143 -2.233 1.00 0.00 N ATOM 152 CZ ARG A 11 5.190 -3.793 -3.354 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.986 -4.022 -3.801 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.226 -4.210 -4.031 1.00 0.00 N ATOM 0 H ARG A 11 2.296 -1.245 1.143 1.00 0.00 H new ATOM 0 HA ARG A 11 4.843 0.236 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.876 -0.643 -0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.281 0.331 -1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.782 -1.402 -0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.792 -2.091 0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.702 -3.501 -0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.438 -2.216 -2.093 1.00 0.00 H new ATOM 0 HE ARG A 11 6.308 -2.957 -1.895 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.176 -3.694 -3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.855 -4.529 -4.676 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.168 -4.028 -3.685 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.093 -4.717 -4.906 1.00 0.00 H new