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= 0.202 K(o=0.2,f=-0.35) USER MOD Single : A 10 HIS : no HD1:sc= -1.18 X(o=-1.2,f=-0.78) USER MOD Single : A 11 TYR OH : rot -51:sc= 1.37 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.922 1.382 3.863 1.00 0.00 N ATOM 19 CA CYS A 2 -3.556 0.171 3.069 1.00 0.00 C ATOM 20 C CYS A 2 -2.516 -0.621 3.882 1.00 0.00 C ATOM 21 O CYS A 2 -1.959 -0.099 4.831 1.00 0.00 O ATOM 22 CB CYS A 2 -2.984 0.653 1.764 1.00 0.00 C ATOM 23 SG CYS A 2 -3.158 -0.351 0.271 1.00 0.00 S ATOM 0 HA CYS A 2 -4.409 -0.477 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.431 1.625 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.918 0.819 1.920 1.00 0.00 H new ATOM 28 N CYS A 3 -2.277 -1.850 3.490 1.00 0.00 N ATOM 29 CA CYS A 3 -1.280 -2.686 4.233 1.00 0.00 C ATOM 30 C CYS A 3 -0.768 -3.885 3.413 1.00 0.00 C ATOM 31 O CYS A 3 -0.917 -5.030 3.798 1.00 0.00 O ATOM 32 CB CYS A 3 -1.949 -3.163 5.541 1.00 0.00 C ATOM 33 SG CYS A 3 -0.847 -3.892 6.774 1.00 0.00 S ATOM 0 H CYS A 3 -2.724 -2.307 2.695 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.400 -2.078 4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.459 -2.314 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.714 -3.897 5.288 1.00 0.00 H new ATOM 38 N ASN A 4 -0.174 -3.571 2.291 1.00 0.00 N ATOM 39 CA ASN A 4 0.387 -4.619 1.372 1.00 0.00 C ATOM 40 C ASN A 4 1.752 -4.170 0.801 1.00 0.00 C ATOM 41 O ASN A 4 2.128 -3.023 0.947 1.00 0.00 O ATOM 42 CB ASN A 4 -0.617 -4.855 0.221 1.00 0.00 C ATOM 43 CG ASN A 4 -1.953 -5.348 0.794 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.028 -6.386 1.421 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.030 -4.637 0.603 1.00 0.00 N ATOM 0 H ASN A 4 -0.049 -2.613 1.962 1.00 0.00 H new ATOM 0 HA ASN A 4 0.542 -5.544 1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.768 -3.931 -0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.217 -5.589 -0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.924 -4.954 0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.978 -3.764 0.078 1.00 0.00 H new ATOM 52 N PRO A 5 2.468 -5.074 0.166 1.00 0.00 N ATOM 53 CA PRO A 5 3.626 -4.715 -0.704 1.00 0.00 C ATOM 54 C PRO A 5 3.069 -3.952 -1.914 1.00 0.00 C ATOM 55 O PRO A 5 3.725 -3.104 -2.489 1.00 0.00 O ATOM 56 CB PRO A 5 4.293 -6.038 -1.089 1.00 0.00 C ATOM 57 CG PRO A 5 3.495 -7.166 -0.406 1.00 0.00 C ATOM 58 CD PRO A 5 2.236 -6.546 0.220 1.00 0.00 C ATOM 0 HA PRO A 5 4.366 -4.075 -0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.294 -6.168 -2.171 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.334 -6.053 -0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.222 -7.932 -1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.101 -7.652 0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.340 -6.826 -0.334 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.096 -6.887 1.246 1.00 0.00 H new ATOM 66 N ALA A 6 1.851 -4.303 -2.241 1.00 0.00 N ATOM 67 CA ALA A 6 1.128 -3.675 -3.388 1.00 0.00 C ATOM 68 C ALA A 6 0.757 -2.242 -2.986 1.00 0.00 C ATOM 69 O ALA A 6 0.633 -1.369 -3.823 1.00 0.00 O ATOM 70 CB ALA A 6 -0.135 -4.491 -3.685 1.00 0.00 C ATOM 0 H ALA A 6 1.315 -5.017 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 6 1.751 -3.655 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.671 -4.041 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.144 -5.513 -3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.778 -4.500 -2.805 1.00 0.00 H new ATOM 76 N CYS A 7 0.595 -2.060 -1.698 1.00 0.00 N ATOM 77 CA CYS A 7 0.238 -0.733 -1.132 1.00 0.00 C ATOM 78 C CYS A 7 1.447 0.203 -1.109 1.00 0.00 C ATOM 79 O CYS A 7 1.336 1.291 -0.585 1.00 0.00 O ATOM 80 CB CYS A 7 -0.259 -0.909 0.280 1.00 0.00 C ATOM 81 SG CYS A 7 -1.797 -1.805 0.577 1.00 0.00 S ATOM 0 H CYS A 7 0.699 -2.799 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.536 -0.294 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.527 -1.414 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.372 0.085 0.713 1.00 0.00 H new ATOM 86 N GLY A 8 2.552 -0.239 -1.663 1.00 0.00 N ATOM 87 CA GLY A 8 3.813 0.578 -1.710 1.00 0.00 C ATOM 88 C GLY A 8 3.590 2.101 -1.822 1.00 0.00 C ATOM 89 O GLY A 8 4.349 2.880 -1.278 1.00 0.00 O ATOM 0 H GLY A 8 2.636 -1.158 -2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.395 0.375 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.412 0.249 -2.559 1.00 0.00 H new ATOM 93 N ARG A 9 2.548 2.466 -2.525 1.00 0.00 N ATOM 94 CA ARG A 9 2.185 3.893 -2.734 1.00 0.00 C ATOM 95 C ARG A 9 1.348 4.474 -1.574 1.00 0.00 C ATOM 96 O ARG A 9 1.665 5.529 -1.059 1.00 0.00 O ATOM 97 CB ARG A 9 1.396 3.978 -4.048 1.00 0.00 C ATOM 98 CG ARG A 9 2.138 3.294 -5.207 1.00 0.00 C ATOM 99 CD ARG A 9 3.442 4.033 -5.492 1.00 0.00 C ATOM 100 NE ARG A 9 4.203 3.283 -6.539 1.00 0.00 N ATOM 101 CZ ARG A 9 4.871 2.192 -6.250 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.892 1.725 -5.028 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.511 1.592 -7.215 1.00 0.00 N ATOM 0 H ARG A 9 1.915 1.806 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 9 3.098 4.487 -2.774 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.420 3.511 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.218 5.024 -4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.346 2.254 -4.955 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.511 3.286 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.234 5.048 -5.831 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.035 4.116 -4.581 1.00 0.00 H new ATOM 0 HE ARG A 9 4.202 3.628 -7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.385 2.210 -4.288 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.415 0.876 -4.816 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.482 1.974 -8.161 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.040 0.741 -7.024 1.00 0.00 H new ATOM 117 N HIS A 10 0.310 3.762 -1.207 1.00 0.00 N ATOM 118 CA HIS A 10 -0.608 4.190 -0.102 1.00 0.00 C ATOM 119 C HIS A 10 -0.497 3.308 1.152 1.00 0.00 C ATOM 120 O HIS A 10 -1.448 3.100 1.881 1.00 0.00 O ATOM 121 CB HIS A 10 -2.048 4.178 -0.701 1.00 0.00 C ATOM 122 CG HIS A 10 -3.102 4.613 0.326 1.00 0.00 C ATOM 123 ND1 HIS A 10 -4.339 4.239 0.333 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.993 5.450 1.419 1.00 0.00 C ATOM 125 CE1 HIS A 10 -4.953 4.785 1.334 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.153 5.548 2.039 1.00 0.00 N ATOM 0 H HIS A 10 0.053 2.875 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.334 5.185 0.249 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.087 4.843 -1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.283 3.176 -1.059 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.087 5.953 1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.998 4.631 1.561 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.376 6.091 2.873 1.00 0.00 H new ATOM 134 N TYR A 11 0.686 2.816 1.376 1.00 0.00 N ATOM 135 CA TYR A 11 0.921 1.940 2.569 1.00 0.00 C ATOM 136 C TYR A 11 0.878 2.790 3.826 1.00 0.00 C ATOM 137 O TYR A 11 1.236 3.952 3.816 1.00 0.00 O ATOM 138 CB TYR A 11 2.279 1.273 2.461 1.00 0.00 C ATOM 139 CG TYR A 11 2.597 0.369 3.665 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.213 -0.958 3.665 1.00 0.00 C ATOM 141 CD2 TYR A 11 3.281 0.868 4.758 1.00 0.00 C ATOM 142 CE1 TYR A 11 2.510 -1.770 4.737 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.577 0.055 5.829 1.00 0.00 C ATOM 144 CZ TYR A 11 3.194 -1.270 5.827 1.00 0.00 C ATOM 145 OH TYR A 11 3.491 -2.088 6.898 1.00 0.00 O ATOM 0 H TYR A 11 1.504 2.978 0.789 1.00 0.00 H new ATOM 0 HA TYR A 11 0.148 1.173 2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.316 0.680 1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.049 2.039 2.374 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.676 -1.361 2.819 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.586 1.904 4.772 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.205 -2.806 4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.113 0.457 6.676 1.00 0.00 H new ATOM 0 HH TYR A 11 2.679 -2.552 7.191 1.00 0.00 H new ATOM 155 N SER A 12 0.438 2.143 4.866 1.00 0.00 N ATOM 156 CA SER A 12 0.322 2.819 6.194 1.00 0.00 C ATOM 157 C SER A 12 -0.054 1.800 7.280 1.00 0.00 C ATOM 158 O SER A 12 -1.147 1.826 7.813 1.00 0.00 O ATOM 159 CB SER A 12 -0.752 3.929 6.072 1.00 0.00 C ATOM 160 OG SER A 12 -0.773 4.567 7.340 1.00 0.00 O ATOM 0 H SER A 12 0.150 1.165 4.857 1.00 0.00 H new ATOM 0 HA SER A 12 1.276 3.261 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.501 4.635 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.727 3.508 5.827 1.00 0.00 H new ATOM 0 HG SER A 12 -1.437 5.288 7.332 1.00 0.00 H new ATOM 166 N CYS A 13 0.869 0.922 7.578 1.00 0.00 N ATOM 167 CA CYS A 13 0.599 -0.111 8.625 1.00 0.00 C ATOM 168 C CYS A 13 1.918 -0.693 9.157 1.00 0.00 C ATOM 169 O CYS A 13 1.972 -1.781 9.694 1.00 0.00 O ATOM 170 CB CYS A 13 -0.267 -1.210 7.998 1.00 0.00 C ATOM 171 SG CYS A 13 0.519 -2.412 6.902 1.00 0.00 S ATOM 0 H CYS A 13 1.792 0.875 7.146 1.00 0.00 H new ATOM 0 HA CYS A 13 0.074 0.337 9.469 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.740 -1.762 8.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.065 -0.723 7.437 1.00 0.00 H new