USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.707 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.005 5.801 3.078 1.00 0.00 N ATOM 2 CA GLY A 1 4.041 5.814 1.953 1.00 0.00 C ATOM 3 C GLY A 1 3.366 4.475 1.779 1.00 0.00 C ATOM 4 O GLY A 1 4.033 3.452 1.639 1.00 0.00 O ATOM 0 H1 GLY A 1 5.448 6.738 3.166 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.506 5.570 3.960 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.739 5.086 2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.287 6.581 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.560 6.082 1.033 1.00 0.00 H new ATOM 10 N CYS A 2 2.042 4.466 1.829 1.00 0.00 N ATOM 11 CA CYS A 2 1.287 3.229 1.716 1.00 0.00 C ATOM 12 C CYS A 2 0.715 3.039 0.314 1.00 0.00 C ATOM 13 O CYS A 2 0.055 2.036 0.042 1.00 0.00 O ATOM 14 CB CYS A 2 0.170 3.184 2.757 1.00 0.00 C ATOM 15 SG CYS A 2 0.662 2.408 4.334 1.00 0.00 S ATOM 0 H CYS A 2 1.469 5.302 1.947 1.00 0.00 H new ATOM 0 HA CYS A 2 1.978 2.408 1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.171 4.200 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.678 2.638 2.343 1.00 0.00 H new ATOM 20 N CYS A 3 1.072 3.930 -0.603 1.00 0.00 N ATOM 21 CA CYS A 3 0.698 3.761 -2.005 1.00 0.00 C ATOM 22 C CYS A 3 1.783 2.993 -2.751 1.00 0.00 C ATOM 23 O CYS A 3 1.566 2.502 -3.857 1.00 0.00 O ATOM 24 CB CYS A 3 0.470 5.117 -2.681 1.00 0.00 C ATOM 25 SG CYS A 3 -1.024 5.992 -2.120 1.00 0.00 S ATOM 0 H CYS A 3 1.615 4.770 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.233 3.196 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.338 5.751 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.405 4.966 -3.759 1.00 0.00 H new ATOM 30 N SER A 4 2.969 2.938 -2.159 1.00 0.00 N ATOM 31 CA SER A 4 4.107 2.287 -2.789 1.00 0.00 C ATOM 32 C SER A 4 4.522 1.034 -2.027 1.00 0.00 C ATOM 33 O SER A 4 5.515 0.393 -2.369 1.00 0.00 O ATOM 34 CB SER A 4 5.276 3.264 -2.877 1.00 0.00 C ATOM 35 OG SER A 4 5.467 3.951 -1.646 1.00 0.00 O ATOM 0 H SER A 4 3.167 3.338 -1.242 1.00 0.00 H new ATOM 0 HA SER A 4 3.813 1.982 -3.793 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.186 2.724 -3.140 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.092 3.985 -3.674 1.00 0.00 H new ATOM 0 HG SER A 4 6.223 4.569 -1.730 1.00 0.00 H new ATOM 41 N THR A 5 3.768 0.680 -0.994 1.00 0.00 N ATOM 42 CA THR A 5 4.089 -0.497 -0.204 1.00 0.00 C ATOM 43 C THR A 5 2.921 -1.485 -0.207 1.00 0.00 C ATOM 44 O THR A 5 1.761 -1.095 -0.041 1.00 0.00 O ATOM 45 CB THR A 5 4.472 -0.097 1.232 1.00 0.00 C ATOM 46 OG1 THR A 5 4.996 -1.207 1.940 1.00 0.00 O ATOM 47 CG2 THR A 5 3.317 0.454 2.040 1.00 0.00 C ATOM 0 H THR A 5 2.938 1.187 -0.687 1.00 0.00 H new ATOM 0 HA THR A 5 4.948 -0.992 -0.657 1.00 0.00 H new ATOM 0 HB THR A 5 5.217 0.690 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.235 -0.932 2.850 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.664 0.714 3.040 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.922 1.344 1.550 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.532 -0.299 2.112 1.00 0.00 H new ATOM 55 N PRO A 6 3.216 -2.776 -0.464 1.00 0.00 N ATOM 56 CA PRO A 6 2.205 -3.846 -0.552 1.00 0.00 C ATOM 57 C PRO A 6 1.202 -3.891 0.620 1.00 0.00 C ATOM 58 O PRO A 6 0.009 -4.065 0.382 1.00 0.00 O ATOM 59 CB PRO A 6 3.048 -5.122 -0.586 1.00 0.00 C ATOM 60 CG PRO A 6 4.338 -4.701 -1.199 1.00 0.00 C ATOM 61 CD PRO A 6 4.575 -3.286 -0.746 1.00 0.00 C ATOM 0 HA PRO A 6 1.565 -3.696 -1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.198 -5.526 0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.565 -5.901 -1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.151 -5.353 -0.881 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.290 -4.759 -2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.208 -3.250 0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.072 -2.697 -1.517 1.00 0.00 H new ATOM 69 N PRO A 7 1.646 -3.798 1.904 1.00 0.00 N ATOM 70 CA PRO A 7 0.740 -3.902 3.062 1.00 0.00 C ATOM 71 C PRO A 7 -0.436 -2.921 3.022 1.00 0.00 C ATOM 72 O PRO A 7 -1.429 -3.108 3.721 1.00 0.00 O ATOM 73 CB PRO A 7 1.636 -3.589 4.271 1.00 0.00 C ATOM 74 CG PRO A 7 2.902 -3.045 3.708 1.00 0.00 C ATOM 75 CD PRO A 7 3.045 -3.653 2.345 1.00 0.00 C ATOM 0 HA PRO A 7 0.276 -4.888 3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.160 -2.866 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.824 -4.486 4.861 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.866 -1.957 3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.752 -3.302 4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.616 -3.012 1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.559 -4.613 2.382 1.00 0.00 H new ATOM 83 N CYS A 8 -0.326 -1.868 2.221 1.00 0.00 N ATOM 84 CA CYS A 8 -1.401 -0.892 2.134 1.00 0.00 C ATOM 85 C CYS A 8 -1.931 -0.780 0.716 1.00 0.00 C ATOM 86 O CYS A 8 -3.118 -0.524 0.511 1.00 0.00 O ATOM 87 CB CYS A 8 -0.923 0.482 2.600 1.00 0.00 C ATOM 88 SG CYS A 8 -0.013 0.492 4.178 1.00 0.00 S ATOM 0 H CYS A 8 0.483 -1.671 1.632 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.204 -1.237 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.283 0.908 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.789 1.138 2.694 1.00 0.00 H new ATOM 93 N ALA A 9 -1.043 -0.909 -0.261 1.00 0.00 N ATOM 94 CA ALA A 9 -1.410 -0.721 -1.660 1.00 0.00 C ATOM 95 C ALA A 9 -2.384 -1.787 -2.144 1.00 0.00 C ATOM 96 O ALA A 9 -2.972 -1.655 -3.215 1.00 0.00 O ATOM 97 CB ALA A 9 -0.172 -0.702 -2.536 1.00 0.00 C ATOM 0 H ALA A 9 -0.062 -1.143 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.915 0.242 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.465 -0.561 -3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.479 0.116 -2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.360 -1.648 -2.434 1.00 0.00 H new ATOM 103 N VAL A 10 -2.591 -2.816 -1.335 1.00 0.00 N ATOM 104 CA VAL A 10 -3.537 -3.863 -1.688 1.00 0.00 C ATOM 105 C VAL A 10 -4.957 -3.441 -1.326 1.00 0.00 C ATOM 106 O VAL A 10 -5.908 -3.757 -2.043 1.00 0.00 O ATOM 107 CB VAL A 10 -3.185 -5.206 -1.008 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.216 -6.278 -1.335 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.798 -5.671 -1.425 1.00 0.00 C ATOM 0 H VAL A 10 -2.122 -2.948 -0.439 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.475 -4.013 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.193 -5.042 0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.940 -7.210 -0.842 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.197 -5.958 -0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.250 -6.434 -2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.569 -6.618 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.769 -5.805 -2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.060 -4.924 -1.132 1.00 0.00 H new ATOM 119 N LEU A 11 -5.081 -2.621 -0.289 1.00 0.00 N ATOM 120 CA LEU A 11 -6.369 -2.049 0.073 1.00 0.00 C ATOM 121 C LEU A 11 -6.819 -1.084 -1.007 1.00 0.00 C ATOM 122 O LEU A 11 -7.769 -1.341 -1.749 1.00 0.00 O ATOM 123 CB LEU A 11 -6.266 -1.297 1.395 1.00 0.00 C ATOM 124 CG LEU A 11 -5.777 -2.157 2.537 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.175 -1.303 3.640 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.906 -3.013 3.084 1.00 0.00 C ATOM 0 H LEU A 11 -4.307 -2.339 0.313 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.091 -2.859 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.590 -0.451 1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.244 -0.889 1.650 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.998 -2.816 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.830 -1.945 4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.333 -0.737 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.929 -0.614 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.533 -3.625 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.708 -2.370 3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.288 -3.660 2.294 1.00 0.00 H new ATOM 138 N TYR A 12 -6.059 -0.004 -1.099 1.00 0.00 N ATOM 139 CA TYR A 12 -6.257 1.072 -2.059 1.00 0.00 C ATOM 140 C TYR A 12 -5.385 2.220 -1.596 1.00 0.00 C ATOM 141 O TYR A 12 -5.894 3.193 -1.034 1.00 0.00 O ATOM 142 CB TYR A 12 -7.722 1.519 -2.118 1.00 0.00 C ATOM 143 CG TYR A 12 -8.073 2.305 -3.359 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.682 1.861 -4.616 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.798 3.486 -3.277 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.005 2.572 -5.753 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.123 4.199 -4.410 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.722 3.739 -5.643 1.00 0.00 C ATOM 149 OH TYR A 12 -9.044 4.454 -6.770 1.00 0.00 O ATOM 0 H TYR A 12 -5.259 0.153 -0.486 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.993 0.736 -3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.363 0.639 -2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.942 2.127 -1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.116 0.945 -4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.112 3.851 -2.310 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.696 2.214 -6.724 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.690 5.115 -4.331 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.553 5.252 -6.517 1.00 0.00 H new ATOM 159 N CYS A 13 -4.084 1.925 -1.522 1.00 0.00 N ATOM 160 CA CYS A 13 -3.132 2.766 -0.797 1.00 0.00 C ATOM 161 C CYS A 13 -3.289 2.541 0.704 1.00 0.00 C ATOM 162 O CYS A 13 -2.585 3.142 1.510 1.00 0.00 O ATOM 163 CB CYS A 13 -3.297 4.254 -1.124 1.00 0.00 C ATOM 164 SG CYS A 13 -2.543 4.771 -2.697 1.00 0.00 S ATOM 0 H CYS A 13 -3.666 1.104 -1.959 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.131 2.477 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.361 4.491 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.860 4.841 -0.316 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.201 1.655 1.094 1.00 0.00 N TER 172 NH2 A 14