USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 hydrogens (26 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 NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB2 : A 12 DBB CB : A 6 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H1 : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB3 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 13 DAL H : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DBB HB3 : A 16 DBB CB : A 20 CYS SG :(H bumps) USER MOD NoAdj-H: A 16 DBB H1 : A 16 DBB N : A 15 GLN C :(H bumps) USER MOD NoAdj-H: A 18 DBU H2 : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 178:sc= -0.189 (180deg=-0.268) USER MOD Single : A 15 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.177 2.876 1.028 1.00 0.00 N ATOM 2 CA GLY A 1 2.997 4.117 0.944 1.00 0.00 C ATOM 3 C GLY A 1 4.367 3.867 1.565 1.00 0.00 C ATOM 4 O GLY A 1 5.150 4.796 1.757 1.00 0.00 O ATOM 0 H1 GLY A 1 1.231 3.057 0.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.638 2.118 0.485 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.088 2.585 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.108 4.422 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.494 4.933 1.463 1.00 0.00 H new ATOM 10 N ARG A 2 4.648 2.609 1.879 1.00 0.00 N ATOM 11 CA ARG A 2 5.927 2.251 2.481 1.00 0.00 C ATOM 12 C ARG A 2 7.076 2.526 1.509 1.00 0.00 C ATOM 13 O ARG A 2 8.128 3.033 1.902 1.00 0.00 O ATOM 14 CB ARG A 2 5.915 0.769 2.869 1.00 0.00 C ATOM 15 CG ARG A 2 4.910 0.548 4.003 1.00 0.00 C ATOM 16 CD ARG A 2 5.417 1.227 5.279 1.00 0.00 C ATOM 17 NE ARG A 2 4.413 1.130 6.334 1.00 0.00 N ATOM 18 CZ ARG A 2 4.382 0.088 7.158 1.00 0.00 C ATOM 19 NH1 ARG A 2 5.258 -0.870 7.032 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 3.472 0.022 8.092 1.00 0.00 N ATOM 0 H ARG A 2 4.014 1.825 1.729 1.00 0.00 H new ATOM 0 HA ARG A 2 6.077 2.859 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.647 0.158 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.910 0.456 3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.937 0.954 3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.772 -0.519 4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.345 0.757 5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.643 2.274 5.077 1.00 0.00 H new ATOM 0 HE ARG A 2 3.724 1.874 6.441 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.967 -0.820 6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.234 -1.670 7.665 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.785 0.770 8.189 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.448 -0.778 8.725 1.00 0.00 H new ATOM 34 N ILE A 3 6.863 2.194 0.240 1.00 0.00 N ATOM 35 CA ILE A 3 7.880 2.410 -0.787 1.00 0.00 C ATOM 36 C ILE A 3 8.018 3.895 -1.107 1.00 0.00 C ATOM 37 O ILE A 3 8.883 4.293 -1.889 1.00 0.00 O ATOM 38 CB ILE A 3 7.488 1.645 -2.047 1.00 0.00 C ATOM 39 CG1 ILE A 3 7.497 0.147 -1.742 1.00 0.00 C ATOM 40 CG2 ILE A 3 8.490 1.945 -3.163 1.00 0.00 C ATOM 41 CD1 ILE A 3 6.765 -0.599 -2.853 1.00 0.00 C ATOM 0 H ILE A 3 5.998 1.775 -0.103 1.00 0.00 H new ATOM 0 HA ILE A 3 8.840 2.049 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 3 6.492 1.951 -2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.523 -0.213 -1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.016 -0.043 -0.783 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.208 1.397 -4.062 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.490 3.014 -3.374 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.487 1.637 -2.849 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.770 -1.668 -2.638 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.736 -0.245 -2.912 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.266 -0.418 -3.804 1.00 0.00 H new ATOM 53 N ASP A 4 7.162 4.711 -0.501 1.00 0.00 N ATOM 54 CA ASP A 4 7.201 6.150 -0.735 1.00 0.00 C ATOM 55 C ASP A 4 8.537 6.726 -0.279 1.00 0.00 C ATOM 56 O ASP A 4 9.129 7.563 -0.961 1.00 0.00 O ATOM 57 CB ASP A 4 6.067 6.836 0.027 1.00 0.00 C ATOM 58 CG ASP A 4 4.728 6.520 -0.633 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.741 6.054 -1.759 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.710 6.750 0.000 1.00 0.00 O1- ATOM 0 H ASP A 4 6.439 4.404 0.150 1.00 0.00 H new ATOM 0 HA ASP A 4 7.081 6.329 -1.804 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.059 6.500 1.064 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.228 7.914 0.043 1.00 0.00 H new HETATM 65 N DBU A 5 9.005 6.271 0.877 1.00 0.00 N HETATM 66 CA DBU A 5 10.230 6.732 1.398 1.00 0.00 C HETATM 67 CB DBU A 5 10.463 7.581 2.487 1.00 0.00 C HETATM 68 CG DBU A 5 9.384 8.190 3.347 1.00 0.00 C HETATM 69 C DBU A 5 11.378 6.172 0.598 1.00 0.00 C HETATM 70 O DBU A 5 12.460 6.754 0.520 1.00 0.00 O HETATM 0 HG3 DBU A 5 8.731 8.806 2.729 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.800 7.397 3.813 1.00 0.00 H new HETATM 0 HG1 DBU A 5 9.841 8.807 4.121 1.00 0.00 H new HETATM 0 HB DBU A 5 11.498 7.819 2.731 1.00 0.00 H new ATOM 76 N CYS A 6 11.137 5.014 -0.007 1.00 0.00 N ATOM 77 CA CYS A 6 12.160 4.360 -0.810 1.00 0.00 C ATOM 78 C CYS A 6 11.553 3.740 -2.061 1.00 0.00 C ATOM 79 O CYS A 6 11.269 2.543 -2.098 1.00 0.00 O ATOM 80 CB CYS A 6 12.850 3.274 0.012 1.00 0.00 C ATOM 81 SG CYS A 6 11.608 2.185 0.748 1.00 0.00 S ATOM 0 H CYS A 6 10.250 4.513 0.043 1.00 0.00 H new ATOM 0 HA CYS A 6 12.890 5.112 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.523 2.697 -0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.459 3.728 0.794 1.00 0.00 H new ATOM 86 N PRO A 7 11.360 4.532 -3.080 1.00 0.00 N ATOM 87 CA PRO A 7 10.782 4.059 -4.368 1.00 0.00 C ATOM 88 C PRO A 7 11.767 3.195 -5.150 1.00 0.00 C ATOM 89 O PRO A 7 11.909 3.343 -6.364 1.00 0.00 O ATOM 90 CB PRO A 7 10.471 5.353 -5.123 1.00 0.00 C ATOM 91 CG PRO A 7 11.402 6.374 -4.559 1.00 0.00 C ATOM 92 CD PRO A 7 11.675 5.968 -3.111 1.00 0.00 C ATOM 0 HA PRO A 7 9.905 3.429 -4.219 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.626 5.229 -6.195 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.431 5.649 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.329 6.411 -5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.959 7.369 -4.605 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.712 6.155 -2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.051 6.529 -2.415 1.00 0.00 H new ATOM 100 N ALA A 8 12.445 2.292 -4.446 1.00 0.00 N ATOM 101 CA ALA A 8 13.412 1.411 -5.091 1.00 0.00 C ATOM 102 C ALA A 8 12.938 -0.036 -5.028 1.00 0.00 C ATOM 103 O ALA A 8 13.231 -0.836 -5.917 1.00 0.00 O ATOM 104 CB ALA A 8 14.774 1.532 -4.405 1.00 0.00 C ATOM 0 H ALA A 8 12.344 2.152 -3.441 1.00 0.00 H new ATOM 0 HA ALA A 8 13.506 1.709 -6.135 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.488 0.870 -4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.126 2.561 -4.475 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.679 1.251 -3.356 1.00 0.00 H new ATOM 110 N GLY A 9 12.199 -0.363 -3.974 1.00 0.00 N ATOM 111 CA GLY A 9 11.686 -1.716 -3.806 1.00 0.00 C ATOM 112 C GLY A 9 10.638 -1.768 -2.701 1.00 0.00 C ATOM 113 O GLY A 9 10.567 -0.876 -1.856 1.00 0.00 O ATOM 0 H GLY A 9 11.944 0.285 -3.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.250 -2.062 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.506 -2.393 -3.567 1.00 0.00 H new ATOM 117 N GLY A 10 9.830 -2.823 -2.710 1.00 0.00 N ATOM 118 CA GLY A 10 8.791 -2.986 -1.699 1.00 0.00 C ATOM 119 C GLY A 10 9.403 -3.164 -0.316 1.00 0.00 C ATOM 120 O GLY A 10 8.818 -2.759 0.688 1.00 0.00 O ATOM 0 H GLY A 10 9.873 -3.573 -3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.135 -2.115 -1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.174 -3.851 -1.942 1.00 0.00 H new ATOM 124 N GLY A 11 10.581 -3.778 -0.269 1.00 0.00 N ATOM 125 CA GLY A 11 11.252 -4.007 1.003 1.00 0.00 C ATOM 126 C GLY A 11 11.421 -2.696 1.754 1.00 0.00 C ATOM 127 O GLY A 11 11.176 -2.618 2.957 1.00 0.00 O ATOM 0 H GLY A 11 11.085 -4.122 -1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.674 -4.707 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.227 -4.464 0.831 1.00 0.00 H new HETATM 131 N DBB A 12 11.842 -1.668 1.032 1.00 0.00 N HETATM 132 CA DBB A 12 12.044 -0.360 1.629 1.00 0.00 C HETATM 133 C DBB A 12 13.064 -0.464 2.752 1.00 0.00 C HETATM 134 O DBB A 12 13.131 0.391 3.632 1.00 0.00 O HETATM 135 CB DBB A 12 12.518 0.631 0.558 1.00 0.00 C HETATM 136 CG DBB A 12 14.031 0.855 0.685 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.258 1.258 1.672 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.552 -0.093 0.552 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.360 1.560 -0.079 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.281 0.248 -0.435 1.00 0.00 H new HETATM 0 HA DBB A 12 11.103 0.002 2.044 1.00 0.00 H new HETATM 143 N DAL A 13 13.856 -1.525 2.701 1.00 0.00 N HETATM 144 CA DAL A 13 14.874 -1.747 3.710 1.00 0.00 C HETATM 145 CB DAL A 13 14.218 -1.807 5.085 1.00 0.00 C HETATM 146 C DAL A 13 15.913 -0.626 3.666 1.00 0.00 C HETATM 147 O DAL A 13 15.666 0.424 3.074 1.00 0.00 O HETATM 0 HB2 DAL A 13 13.497 -2.624 5.109 1.00 0.00 H new HETATM 0 HA DAL A 13 15.379 -2.692 3.512 1.00 0.00 H new ATOM 152 N GLU A 14 17.075 -0.841 4.286 1.00 0.00 N ATOM 153 CA GLU A 14 18.115 0.178 4.283 1.00 0.00 C ATOM 154 C GLU A 14 18.224 0.825 2.904 1.00 0.00 C ATOM 155 O GLU A 14 18.786 1.909 2.761 1.00 0.00 O ATOM 156 CB GLU A 14 19.459 -0.446 4.666 1.00 0.00 C ATOM 157 CG GLU A 14 19.400 -0.943 6.112 1.00 0.00 C ATOM 158 CD GLU A 14 19.195 0.234 7.060 1.00 0.00 C ATOM 159 OE1 GLU A 14 19.458 1.353 6.650 1.00 0.00 O ATOM 160 OE2 GLU A 14 18.781 0.000 8.183 1.00 0.00 O1- ATOM 0 H GLU A 14 17.313 -1.697 4.787 1.00 0.00 H new ATOM 0 HA GLU A 14 17.851 0.944 5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.692 -1.273 3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.257 0.288 4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 14 18.586 -1.659 6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.322 -1.467 6.363 1.00 0.00 H new ATOM 167 N GLN A 15 17.678 0.156 1.890 1.00 0.00 N ATOM 168 CA GLN A 15 17.721 0.686 0.531 1.00 0.00 C ATOM 169 C GLN A 15 17.150 2.101 0.493 1.00 0.00 C ATOM 170 O GLN A 15 17.240 2.792 -0.522 1.00 0.00 O ATOM 171 CB GLN A 15 16.927 -0.223 -0.417 1.00 0.00 C ATOM 172 CG GLN A 15 17.587 -1.601 -0.462 1.00 0.00 C ATOM 173 CD GLN A 15 18.999 -1.483 -1.024 1.00 0.00 C ATOM 174 OE1 GLN A 15 19.184 -0.993 -2.138 1.00 0.00 O ATOM 175 NE2 GLN A 15 20.011 -1.901 -0.316 1.00 0.00 N ATOM 0 H GLN A 15 17.206 -0.744 1.983 1.00 0.00 H new ATOM 0 HA GLN A 15 18.761 0.718 0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.895 -0.312 -0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.896 0.212 -1.416 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.620 -2.031 0.539 1.00 0.00 H new ATOM 0 HG3 GLN A 15 16.996 -2.277 -1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.855 -2.307 0.607 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.959 -1.822 -0.685 1.00 0.00 H new HETATM 184 N DBB A 16 16.560 2.527 1.607 1.00 0.00 N HETATM 185 CA DBB A 16 15.978 3.860 1.693 1.00 0.00 C HETATM 186 C DBB A 16 14.723 3.835 2.561 1.00 0.00 C HETATM 187 O DBB A 16 14.335 2.784 3.071 1.00 0.00 O HETATM 188 CB DBB A 16 16.991 4.844 2.282 1.00 0.00 C HETATM 189 CG DBB A 16 16.829 6.207 1.604 1.00 0.00 C HETATM 0 HG3 DBB A 16 17.003 6.104 0.533 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.819 6.580 1.773 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.550 6.909 2.022 1.00 0.00 H new HETATM 0 HB2 DBB A 16 18.005 4.471 2.136 1.00 0.00 H new HETATM 0 HA DBB A 16 15.709 4.184 0.688 1.00 0.00 H new HETATM 0 H DBB A 16 16.120 1.746 2.093 1.00 0.00 H new ATOM 196 N GLY A 17 14.092 4.998 2.709 1.00 0.00 N ATOM 197 CA GLY A 17 12.870 5.112 3.503 1.00 0.00 C ATOM 198 C GLY A 17 12.610 3.843 4.305 1.00 0.00 C ATOM 199 O GLY A 17 13.456 3.402 5.082 1.00 0.00 O ATOM 0 H GLY A 17 14.406 5.874 2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.952 5.962 4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.023 5.309 2.845 1.00 0.00 H new HETATM 203 N DBU A 18 11.435 3.255 4.102 1.00 0.00 N HETATM 204 CA DBU A 18 11.063 2.070 4.766 1.00 0.00 C HETATM 205 CB DBU A 18 10.156 1.089 4.340 1.00 0.00 C HETATM 206 CG DBU A 18 9.368 1.096 3.050 1.00 0.00 C HETATM 207 C DBU A 18 11.786 1.935 6.087 1.00 0.00 C HETATM 208 O DBU A 18 11.392 2.515 7.098 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.732 1.981 3.017 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.055 1.111 2.204 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.748 0.201 2.998 1.00 0.00 H new HETATM 0 HB DBU A 18 10.004 0.238 5.004 1.00 0.00 H new HETATM 0 H DBU A 18 11.027 3.481 3.195 1.00 0.00 H new ATOM 214 N CYS A 19 12.859 1.150 6.078 1.00 0.00 N ATOM 215 CA CYS A 19 13.641 0.927 7.288 1.00 0.00 C ATOM 216 C CYS A 19 14.942 1.728 7.264 1.00 0.00 C ATOM 217 O CYS A 19 15.622 1.845 8.284 1.00 0.00 O ATOM 218 CB CYS A 19 13.949 -0.566 7.434 1.00 0.00 C ATOM 219 SG CYS A 19 15.287 -1.036 6.317 1.00 0.00 S ATOM 0 H CYS A 19 13.205 0.661 5.252 1.00 0.00 H new ATOM 0 HA CYS A 19 13.054 1.266 8.142 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.229 -0.788 8.464 1.00 0.00 H new ATOM 0 HB3 CYS A 19 13.057 -1.152 7.213 1.00 0.00 H new ATOM 224 N CYS A 20 15.288 2.281 6.101 1.00 0.00 N ATOM 225 CA CYS A 20 16.511 3.069 5.982 1.00 0.00 C ATOM 226 C CYS A 20 16.344 4.415 6.681 1.00 0.00 C ATOM 227 O CYS A 20 17.288 4.851 7.318 1.00 0.00 O ATOM 228 CB CYS A 20 16.861 3.279 4.503 1.00 0.00 C ATOM 229 SG CYS A 20 16.697 5.029 4.060 1.00 0.00 S ATOM 230 OXT CYS A 20 15.274 4.990 6.567 1.00 0.00 O ATOM 0 H CYS A 20 14.746 2.199 5.241 1.00 0.00 H new ATOM 0 HA CYS A 20 17.325 2.526 6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.880 2.943 4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.204 2.675 3.877 1.00 0.00 H new TER 235 CYS A 20