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= 0.425 K(o=0.43,f=-0.3) USER MOD Single : A 10 HIS : no HD1:sc= -3.23 K(o=-3.2,f=-2.6) USER MOD Single : A 11 TYR OH : rot 133:sc= 1.32 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00159 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.973 1.292 3.929 1.00 0.00 N ATOM 19 CA CYS A 2 -3.584 0.111 3.106 1.00 0.00 C ATOM 20 C CYS A 2 -2.530 -0.673 3.904 1.00 0.00 C ATOM 21 O CYS A 2 -1.955 -0.145 4.839 1.00 0.00 O ATOM 22 CB CYS A 2 -3.024 0.633 1.810 1.00 0.00 C ATOM 23 SG CYS A 2 -3.131 -0.390 0.323 1.00 0.00 S ATOM 0 HA CYS A 2 -4.422 -0.550 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.524 1.577 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.971 0.860 1.976 1.00 0.00 H new ATOM 28 N CYS A 3 -2.298 -1.904 3.517 1.00 0.00 N ATOM 29 CA CYS A 3 -1.291 -2.736 4.249 1.00 0.00 C ATOM 30 C CYS A 3 -0.799 -3.936 3.419 1.00 0.00 C ATOM 31 O CYS A 3 -0.958 -5.082 3.797 1.00 0.00 O ATOM 32 CB CYS A 3 -1.947 -3.201 5.569 1.00 0.00 C ATOM 33 SG CYS A 3 -0.844 -3.906 6.814 1.00 0.00 S ATOM 0 H CYS A 3 -2.758 -2.366 2.733 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.403 -2.137 4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.462 -2.349 6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.708 -3.943 5.328 1.00 0.00 H new ATOM 38 N ASN A 4 -0.211 -3.615 2.297 1.00 0.00 N ATOM 39 CA ASN A 4 0.334 -4.656 1.359 1.00 0.00 C ATOM 40 C ASN A 4 1.697 -4.208 0.784 1.00 0.00 C ATOM 41 O ASN A 4 2.083 -3.067 0.949 1.00 0.00 O ATOM 42 CB ASN A 4 -0.685 -4.867 0.216 1.00 0.00 C ATOM 43 CG ASN A 4 -2.016 -5.358 0.804 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.107 -6.444 1.341 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.069 -4.593 0.724 1.00 0.00 N ATOM 0 H ASN A 4 -0.080 -2.655 1.979 1.00 0.00 H new ATOM 0 HA ASN A 4 0.489 -5.591 1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.837 -3.934 -0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.300 -5.594 -0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.959 -4.908 1.110 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.003 -3.679 0.275 1.00 0.00 H new ATOM 52 N PRO A 5 2.397 -5.106 0.123 1.00 0.00 N ATOM 53 CA PRO A 5 3.554 -4.740 -0.749 1.00 0.00 C ATOM 54 C PRO A 5 2.999 -3.936 -1.933 1.00 0.00 C ATOM 55 O PRO A 5 3.666 -3.088 -2.493 1.00 0.00 O ATOM 56 CB PRO A 5 4.197 -6.061 -1.174 1.00 0.00 C ATOM 57 CG PRO A 5 3.395 -7.196 -0.507 1.00 0.00 C ATOM 58 CD PRO A 5 2.150 -6.576 0.147 1.00 0.00 C ATOM 0 HA PRO A 5 4.308 -4.124 -0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.181 -6.165 -2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.242 -6.096 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.105 -7.943 -1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.004 -7.705 0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.245 -6.834 -0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.017 -6.938 1.167 1.00 0.00 H new ATOM 66 N ALA A 6 1.770 -4.255 -2.256 1.00 0.00 N ATOM 67 CA ALA A 6 1.051 -3.582 -3.380 1.00 0.00 C ATOM 68 C ALA A 6 0.736 -2.141 -2.955 1.00 0.00 C ATOM 69 O ALA A 6 0.648 -1.248 -3.776 1.00 0.00 O ATOM 70 CB ALA A 6 -0.245 -4.347 -3.668 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.970 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 6 1.662 -3.570 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.778 -3.864 -4.487 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.007 -5.374 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.873 -4.348 -2.777 1.00 0.00 H new ATOM 76 N CYS A 7 0.581 -1.977 -1.664 1.00 0.00 N ATOM 77 CA CYS A 7 0.276 -0.649 -1.068 1.00 0.00 C ATOM 78 C CYS A 7 1.513 0.253 -1.057 1.00 0.00 C ATOM 79 O CYS A 7 1.429 1.356 -0.561 1.00 0.00 O ATOM 80 CB CYS A 7 -0.199 -0.849 0.348 1.00 0.00 C ATOM 81 SG CYS A 7 -1.714 -1.784 0.649 1.00 0.00 S ATOM 0 H CYS A 7 0.656 -2.733 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.494 -0.167 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.604 -1.341 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.330 0.138 0.792 1.00 0.00 H new ATOM 86 N GLY A 8 2.610 -0.229 -1.592 1.00 0.00 N ATOM 87 CA GLY A 8 3.887 0.561 -1.640 1.00 0.00 C ATOM 88 C GLY A 8 3.682 2.073 -1.860 1.00 0.00 C ATOM 89 O GLY A 8 4.413 2.886 -1.328 1.00 0.00 O ATOM 0 H GLY A 8 2.677 -1.158 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.430 0.411 -0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.514 0.170 -2.441 1.00 0.00 H new ATOM 93 N ARG A 9 2.681 2.391 -2.643 1.00 0.00 N ATOM 94 CA ARG A 9 2.334 3.803 -2.965 1.00 0.00 C ATOM 95 C ARG A 9 1.538 4.500 -1.845 1.00 0.00 C ATOM 96 O ARG A 9 1.820 5.633 -1.505 1.00 0.00 O ATOM 97 CB ARG A 9 1.513 3.793 -4.256 1.00 0.00 C ATOM 98 CG ARG A 9 2.287 3.182 -5.432 1.00 0.00 C ATOM 99 CD ARG A 9 3.427 4.118 -5.828 1.00 0.00 C ATOM 100 NE ARG A 9 4.135 3.548 -7.018 1.00 0.00 N ATOM 101 CZ ARG A 9 3.665 3.684 -8.235 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.551 4.329 -8.455 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.346 3.157 -9.215 1.00 0.00 N ATOM 0 H ARG A 9 2.072 1.703 -3.085 1.00 0.00 H new ATOM 0 HA ARG A 9 3.259 4.369 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.594 3.229 -4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.221 4.813 -4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.683 2.206 -5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.619 3.025 -6.279 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.037 5.109 -6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.123 4.237 -4.997 1.00 0.00 H new ATOM 0 HE ARG A 9 5.008 3.039 -6.878 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.034 4.735 -7.675 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.198 4.427 -9.407 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.215 2.658 -9.022 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.010 3.244 -10.174 1.00 0.00 H new ATOM 117 N HIS A 10 0.570 3.795 -1.312 1.00 0.00 N ATOM 118 CA HIS A 10 -0.303 4.335 -0.214 1.00 0.00 C ATOM 119 C HIS A 10 -0.400 3.439 1.038 1.00 0.00 C ATOM 120 O HIS A 10 -1.448 3.283 1.634 1.00 0.00 O ATOM 121 CB HIS A 10 -1.700 4.580 -0.841 1.00 0.00 C ATOM 122 CG HIS A 10 -2.193 3.340 -1.602 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.894 3.376 -2.687 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.026 1.991 -1.352 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.147 2.170 -3.085 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.625 1.276 -2.283 1.00 0.00 N ATOM 0 H HIS A 10 0.340 2.843 -1.598 1.00 0.00 H new ATOM 0 HA HIS A 10 0.146 5.253 0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.413 4.836 -0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.652 5.431 -1.520 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.482 1.581 -0.514 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.718 1.931 -3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.671 0.260 -2.361 1.00 0.00 H new ATOM 134 N TYR A 11 0.726 2.883 1.393 1.00 0.00 N ATOM 135 CA TYR A 11 0.838 1.981 2.585 1.00 0.00 C ATOM 136 C TYR A 11 0.798 2.821 3.852 1.00 0.00 C ATOM 137 O TYR A 11 1.144 3.987 3.841 1.00 0.00 O ATOM 138 CB TYR A 11 2.156 1.224 2.492 1.00 0.00 C ATOM 139 CG TYR A 11 2.481 0.339 3.704 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.160 0.862 4.788 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.121 -0.994 3.719 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.474 0.066 5.868 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.436 -1.789 4.798 1.00 0.00 C ATOM 144 CZ TYR A 11 3.115 -1.265 5.881 1.00 0.00 C ATOM 145 OH TYR A 11 3.431 -2.066 6.960 1.00 0.00 O ATOM 0 H TYR A 11 1.604 3.019 0.892 1.00 0.00 H new ATOM 0 HA TYR A 11 0.012 1.271 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.137 0.599 1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.963 1.944 2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.447 1.903 4.789 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.589 -1.416 2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.004 0.487 6.709 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.150 -2.830 4.798 1.00 0.00 H new ATOM 0 HH TYR A 11 2.643 -2.584 7.225 1.00 0.00 H new ATOM 155 N SER A 12 0.375 2.175 4.904 1.00 0.00 N ATOM 156 CA SER A 12 0.274 2.864 6.228 1.00 0.00 C ATOM 157 C SER A 12 -0.083 1.861 7.335 1.00 0.00 C ATOM 158 O SER A 12 -1.139 1.940 7.935 1.00 0.00 O ATOM 159 CB SER A 12 -0.808 3.971 6.113 1.00 0.00 C ATOM 160 OG SER A 12 -0.776 4.650 7.361 1.00 0.00 O ATOM 0 H SER A 12 0.093 1.195 4.906 1.00 0.00 H new ATOM 0 HA SER A 12 1.233 3.309 6.493 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.591 4.650 5.289 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.792 3.542 5.922 1.00 0.00 H new ATOM 0 HG SER A 12 -1.440 5.371 7.358 1.00 0.00 H new ATOM 166 N CYS A 13 0.809 0.936 7.583 1.00 0.00 N ATOM 167 CA CYS A 13 0.544 -0.083 8.646 1.00 0.00 C ATOM 168 C CYS A 13 1.867 -0.651 9.182 1.00 0.00 C ATOM 169 O CYS A 13 1.934 -1.743 9.712 1.00 0.00 O ATOM 170 CB CYS A 13 -0.316 -1.194 8.036 1.00 0.00 C ATOM 171 SG CYS A 13 0.485 -2.394 6.948 1.00 0.00 S ATOM 0 H CYS A 13 1.703 0.841 7.100 1.00 0.00 H new ATOM 0 HA CYS A 13 0.018 0.374 9.484 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.779 -1.744 8.855 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.122 -0.721 7.474 1.00 0.00 H new