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= 0.2 K(o=0.2,f=-0.32) USER MOD Single : A 10 HIS : no HD1:sc= -0.766 X(o=-0.77,f=-0.56) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.32 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.880 1.360 3.962 1.00 0.00 N ATOM 19 CA CYS A 2 -3.538 0.187 3.098 1.00 0.00 C ATOM 20 C CYS A 2 -2.495 -0.635 3.873 1.00 0.00 C ATOM 21 O CYS A 2 -1.899 -0.133 4.810 1.00 0.00 O ATOM 22 CB CYS A 2 -2.975 0.724 1.792 1.00 0.00 C ATOM 23 SG CYS A 2 -3.063 -0.288 0.296 1.00 0.00 S ATOM 0 HA CYS A 2 -4.396 -0.443 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.484 1.664 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.925 0.962 1.963 1.00 0.00 H new ATOM 28 N CYS A 3 -2.294 -1.865 3.468 1.00 0.00 N ATOM 29 CA CYS A 3 -1.298 -2.726 4.184 1.00 0.00 C ATOM 30 C CYS A 3 -0.827 -3.929 3.347 1.00 0.00 C ATOM 31 O CYS A 3 -1.004 -5.075 3.717 1.00 0.00 O ATOM 32 CB CYS A 3 -1.953 -3.194 5.500 1.00 0.00 C ATOM 33 SG CYS A 3 -0.841 -3.875 6.750 1.00 0.00 S ATOM 0 H CYS A 3 -2.770 -2.308 2.682 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.399 -2.140 4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.483 -2.348 5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.701 -3.949 5.260 1.00 0.00 H new ATOM 38 N ASN A 4 -0.236 -3.609 2.228 1.00 0.00 N ATOM 39 CA ASN A 4 0.292 -4.651 1.283 1.00 0.00 C ATOM 40 C ASN A 4 1.675 -4.227 0.738 1.00 0.00 C ATOM 41 O ASN A 4 2.083 -3.098 0.923 1.00 0.00 O ATOM 42 CB ASN A 4 -0.712 -4.816 0.123 1.00 0.00 C ATOM 43 CG ASN A 4 -2.071 -5.261 0.680 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.203 -6.321 1.258 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.107 -4.482 0.529 1.00 0.00 N ATOM 0 H ASN A 4 -0.091 -2.648 1.917 1.00 0.00 H new ATOM 0 HA ASN A 4 0.410 -5.600 1.807 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.819 -3.875 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.341 -5.552 -0.591 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.016 -4.766 0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.008 -3.590 0.045 1.00 0.00 H new ATOM 52 N PRO A 5 2.368 -5.135 0.081 1.00 0.00 N ATOM 53 CA PRO A 5 3.546 -4.785 -0.766 1.00 0.00 C ATOM 54 C PRO A 5 3.026 -3.956 -1.949 1.00 0.00 C ATOM 55 O PRO A 5 3.719 -3.120 -2.495 1.00 0.00 O ATOM 56 CB PRO A 5 4.165 -6.117 -1.197 1.00 0.00 C ATOM 57 CG PRO A 5 3.331 -7.239 -0.550 1.00 0.00 C ATOM 58 CD PRO A 5 2.088 -6.599 0.087 1.00 0.00 C ATOM 0 HA PRO A 5 4.306 -4.192 -0.257 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.158 -6.210 -2.283 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.205 -6.179 -0.878 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.039 -7.977 -1.298 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.918 -7.764 0.204 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.188 -6.832 -0.482 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.929 -6.967 1.101 1.00 0.00 H new ATOM 66 N ALA A 6 1.792 -4.241 -2.285 1.00 0.00 N ATOM 67 CA ALA A 6 1.099 -3.542 -3.408 1.00 0.00 C ATOM 68 C ALA A 6 0.794 -2.109 -2.952 1.00 0.00 C ATOM 69 O ALA A 6 0.721 -1.200 -3.756 1.00 0.00 O ATOM 70 CB ALA A 6 -0.201 -4.286 -3.732 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.946 -1.815 1.00 0.00 H new ATOM 0 HA ALA A 6 1.721 -3.521 -4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.714 -3.782 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.029 -5.311 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.844 -4.295 -2.852 1.00 0.00 H new ATOM 76 N CYS A 7 0.629 -1.966 -1.658 1.00 0.00 N ATOM 77 CA CYS A 7 0.332 -0.641 -1.055 1.00 0.00 C ATOM 78 C CYS A 7 1.577 0.243 -1.029 1.00 0.00 C ATOM 79 O CYS A 7 1.522 1.328 -0.488 1.00 0.00 O ATOM 80 CB CYS A 7 -0.154 -0.832 0.360 1.00 0.00 C ATOM 81 SG CYS A 7 -1.697 -1.727 0.639 1.00 0.00 S ATOM 0 H CYS A 7 0.690 -2.732 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.433 -0.156 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.631 -1.349 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.260 0.156 0.808 1.00 0.00 H new ATOM 86 N GLY A 8 2.661 -0.230 -1.601 1.00 0.00 N ATOM 87 CA GLY A 8 3.935 0.561 -1.633 1.00 0.00 C ATOM 88 C GLY A 8 3.703 2.045 -1.987 1.00 0.00 C ATOM 89 O GLY A 8 4.491 2.903 -1.641 1.00 0.00 O ATOM 0 H GLY A 8 2.717 -1.143 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.424 0.495 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.614 0.119 -2.362 1.00 0.00 H new ATOM 93 N ARG A 9 2.610 2.279 -2.670 1.00 0.00 N ATOM 94 CA ARG A 9 2.201 3.640 -3.109 1.00 0.00 C ATOM 95 C ARG A 9 1.513 4.433 -1.981 1.00 0.00 C ATOM 96 O ARG A 9 1.823 5.589 -1.768 1.00 0.00 O ATOM 97 CB ARG A 9 1.249 3.477 -4.296 1.00 0.00 C ATOM 98 CG ARG A 9 1.917 2.743 -5.426 1.00 0.00 C ATOM 99 CD ARG A 9 0.912 2.494 -6.569 1.00 0.00 C ATOM 100 NE ARG A 9 1.589 1.679 -7.627 1.00 0.00 N ATOM 101 CZ ARG A 9 1.773 0.388 -7.491 1.00 0.00 C ATOM 102 NH1 ARG A 9 1.370 -0.237 -6.416 1.00 0.00 N ATOM 103 NH2 ARG A 9 2.370 -0.250 -8.460 1.00 0.00 N ATOM 0 H ARG A 9 1.960 1.545 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 9 3.088 4.207 -3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.359 2.933 -3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.919 4.457 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.763 3.323 -5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.314 1.793 -5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.032 1.971 -6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.567 3.441 -6.983 1.00 0.00 H new ATOM 0 HE ARG A 9 1.916 2.140 -8.476 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.906 0.280 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.520 -1.242 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.677 0.256 -9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.529 -1.255 -8.387 1.00 0.00 H new ATOM 117 N HIS A 10 0.600 3.782 -1.299 1.00 0.00 N ATOM 118 CA HIS A 10 -0.157 4.425 -0.178 1.00 0.00 C ATOM 119 C HIS A 10 -0.242 3.514 1.072 1.00 0.00 C ATOM 120 O HIS A 10 -1.279 3.358 1.688 1.00 0.00 O ATOM 121 CB HIS A 10 -1.548 4.776 -0.761 1.00 0.00 C ATOM 122 CG HIS A 10 -2.445 5.436 0.288 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.303 6.626 0.772 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.560 4.933 0.927 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.240 6.854 1.637 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.046 5.826 1.766 1.00 0.00 N ATOM 0 H HIS A 10 0.343 2.811 -1.477 1.00 0.00 H new ATOM 0 HA HIS A 10 0.350 5.320 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.428 5.446 -1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.027 3.870 -1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.975 3.949 0.763 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.345 7.778 2.186 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.860 5.738 2.375 1.00 0.00 H new ATOM 134 N TYR A 11 0.877 2.931 1.416 1.00 0.00 N ATOM 135 CA TYR A 11 0.953 2.024 2.609 1.00 0.00 C ATOM 136 C TYR A 11 0.772 2.855 3.872 1.00 0.00 C ATOM 137 O TYR A 11 1.046 4.040 3.883 1.00 0.00 O ATOM 138 CB TYR A 11 2.314 1.343 2.610 1.00 0.00 C ATOM 139 CG TYR A 11 2.580 0.453 3.832 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.152 0.986 4.973 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.269 -0.892 3.805 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.412 0.187 6.064 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.529 -1.689 4.898 1.00 0.00 C ATOM 144 CZ TYR A 11 3.103 -1.155 6.035 1.00 0.00 C ATOM 145 OH TYR A 11 3.365 -1.958 7.127 1.00 0.00 O ATOM 0 H TYR A 11 1.758 3.045 0.914 1.00 0.00 H new ATOM 0 HA TYR A 11 0.171 1.266 2.571 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.403 0.737 1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.089 2.108 2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.397 2.037 5.009 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.819 -1.322 2.922 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.861 0.615 6.948 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.282 -2.740 4.866 1.00 0.00 H new ATOM 0 HH TYR A 11 2.529 -2.355 7.449 1.00 0.00 H new ATOM 155 N SER A 12 0.318 2.185 4.896 1.00 0.00 N ATOM 156 CA SER A 12 0.083 2.864 6.207 1.00 0.00 C ATOM 157 C SER A 12 -0.308 1.839 7.282 1.00 0.00 C ATOM 158 O SER A 12 -1.429 1.824 7.757 1.00 0.00 O ATOM 159 CB SER A 12 -1.042 3.912 6.008 1.00 0.00 C ATOM 160 OG SER A 12 -1.160 4.574 7.260 1.00 0.00 O ATOM 0 H SER A 12 0.098 1.189 4.883 1.00 0.00 H new ATOM 0 HA SER A 12 0.994 3.357 6.545 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.790 4.614 5.213 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.980 3.434 5.725 1.00 0.00 H new ATOM 0 HG SER A 12 -1.860 5.258 7.204 1.00 0.00 H new ATOM 166 N CYS A 13 0.634 1.003 7.634 1.00 0.00 N ATOM 167 CA CYS A 13 0.359 -0.035 8.675 1.00 0.00 C ATOM 168 C CYS A 13 1.674 -0.558 9.271 1.00 0.00 C ATOM 169 O CYS A 13 1.762 -1.662 9.771 1.00 0.00 O ATOM 170 CB CYS A 13 -0.434 -1.173 8.018 1.00 0.00 C ATOM 171 SG CYS A 13 0.433 -2.318 6.922 1.00 0.00 S ATOM 0 H CYS A 13 1.578 0.993 7.248 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.222 0.395 9.491 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.890 -1.760 8.815 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.247 -0.723 7.449 1.00 0.00 H new