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 H : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DBB HB2 : 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 NoAdj-H: A 18 DBU H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 172:sc= -0.168 (180deg=-0.213) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.286 0.656 10.349 1.00 0.00 N ATOM 2 CA GLY A 1 13.992 1.008 9.696 1.00 0.00 C ATOM 3 C GLY A 1 14.228 1.279 8.214 1.00 0.00 C ATOM 4 O GLY A 1 13.341 1.770 7.515 1.00 0.00 O ATOM 0 H1 GLY A 1 15.152 0.604 11.379 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.614 -0.265 9.995 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.995 1.384 10.129 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.277 0.194 9.819 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.559 1.887 10.173 1.00 0.00 H new ATOM 10 N ARG A 2 15.428 0.956 7.741 1.00 0.00 N ATOM 11 CA ARG A 2 15.767 1.170 6.339 1.00 0.00 C ATOM 12 C ARG A 2 15.131 0.094 5.464 1.00 0.00 C ATOM 13 O ARG A 2 15.559 -0.132 4.332 1.00 0.00 O ATOM 14 CB ARG A 2 17.286 1.143 6.160 1.00 0.00 C ATOM 15 CG ARG A 2 17.887 2.443 6.699 1.00 0.00 C ATOM 16 CD ARG A 2 19.412 2.385 6.587 1.00 0.00 C ATOM 17 NE ARG A 2 19.948 1.388 7.505 1.00 0.00 N ATOM 18 CZ ARG A 2 20.185 1.684 8.778 1.00 0.00 C ATOM 19 NH1 ARG A 2 19.938 2.884 9.227 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 20.666 0.773 9.581 1.00 0.00 N ATOM 0 H ARG A 2 16.176 0.549 8.303 1.00 0.00 H new ATOM 0 HA ARG A 2 15.382 2.144 6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 2 17.710 0.288 6.687 1.00 0.00 H new ATOM 0 HB3 ARG A 2 17.537 1.024 5.106 1.00 0.00 H new ATOM 0 HG2 ARG A 2 17.503 3.294 6.137 1.00 0.00 H new ATOM 0 HG3 ARG A 2 17.593 2.588 7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 2 19.699 2.140 5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 2 19.838 3.363 6.812 1.00 0.00 H new ATOM 0 HE ARG A 2 20.144 0.447 7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 2 19.563 3.596 8.600 1.00 0.00 H new ATOM 0 HH12 ARG A 2 20.120 3.110 10.205 1.00 0.00 H new ATOM 0 HH21 ARG A 2 20.859 -0.165 9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 2 20.848 1.000 10.559 1.00 0.00 H new ATOM 34 N ILE A 3 14.107 -0.566 5.995 1.00 0.00 N ATOM 35 CA ILE A 3 13.420 -1.616 5.253 1.00 0.00 C ATOM 36 C ILE A 3 11.917 -1.563 5.519 1.00 0.00 C ATOM 37 O ILE A 3 11.158 -2.383 5.002 1.00 0.00 O ATOM 38 CB ILE A 3 13.963 -2.984 5.660 1.00 0.00 C ATOM 39 CG1 ILE A 3 15.469 -3.037 5.386 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.262 -4.076 4.849 1.00 0.00 C ATOM 41 CD1 ILE A 3 16.192 -3.601 6.609 1.00 0.00 C ATOM 0 H ILE A 3 13.737 -0.394 6.930 1.00 0.00 H new ATOM 0 HA ILE A 3 13.596 -1.458 4.189 1.00 0.00 H new ATOM 0 HB ILE A 3 13.778 -3.145 6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 3 15.669 -3.659 4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 3 15.843 -2.039 5.158 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.651 -5.052 5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.190 -4.040 5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.446 -3.915 3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.264 -3.638 6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.003 -2.961 7.471 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.826 -4.606 6.817 1.00 0.00 H new ATOM 53 N ASP A 4 11.498 -0.594 6.326 1.00 0.00 N ATOM 54 CA ASP A 4 10.084 -0.445 6.652 1.00 0.00 C ATOM 55 C ASP A 4 9.286 -0.061 5.409 1.00 0.00 C ATOM 56 O ASP A 4 8.155 -0.509 5.224 1.00 0.00 O ATOM 57 CB ASP A 4 9.908 0.630 7.726 1.00 0.00 C ATOM 58 CG ASP A 4 10.106 0.021 9.109 1.00 0.00 C ATOM 59 OD1 ASP A 4 11.233 0.011 9.574 1.00 0.00 O ATOM 60 OD2 ASP A 4 9.127 -0.426 9.684 1.00 0.00 O1- ATOM 0 H ASP A 4 12.111 0.094 6.763 1.00 0.00 H new ATOM 0 HA ASP A 4 9.713 -1.399 7.028 1.00 0.00 H new ATOM 0 HB2 ASP A 4 10.626 1.435 7.568 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.914 1.070 7.652 1.00 0.00 H new HETATM 65 N DBU A 5 9.884 0.770 4.561 1.00 0.00 N HETATM 66 CA DBU A 5 9.243 1.189 3.378 1.00 0.00 C HETATM 67 CB DBU A 5 8.626 2.417 3.106 1.00 0.00 C HETATM 68 CG DBU A 5 8.531 3.568 4.079 1.00 0.00 C HETATM 69 C DBU A 5 9.285 0.099 2.335 1.00 0.00 C HETATM 70 O DBU A 5 8.279 -0.544 2.034 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.989 3.248 4.969 1.00 0.00 H new HETATM 0 HG2 DBU A 5 9.534 3.890 4.361 1.00 0.00 H new HETATM 0 HG1 DBU A 5 8.002 4.398 3.610 1.00 0.00 H new HETATM 0 HB DBU A 5 8.182 2.552 2.120 1.00 0.00 H new ATOM 76 N CYS A 6 10.471 -0.114 1.775 1.00 0.00 N ATOM 77 CA CYS A 6 10.651 -1.141 0.756 1.00 0.00 C ATOM 78 C CYS A 6 11.243 -2.390 1.399 1.00 0.00 C ATOM 79 O CYS A 6 12.462 -2.527 1.512 1.00 0.00 O ATOM 80 CB CYS A 6 11.565 -0.622 -0.355 1.00 0.00 C ATOM 81 SG CYS A 6 12.918 0.335 0.374 1.00 0.00 S ATOM 0 H CYS A 6 11.317 0.407 2.008 1.00 0.00 H new ATOM 0 HA CYS A 6 9.686 -1.392 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.965 -1.456 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.997 -0.000 -1.047 1.00 0.00 H new ATOM 86 N PRO A 7 10.400 -3.282 1.844 1.00 0.00 N ATOM 87 CA PRO A 7 10.834 -4.535 2.524 1.00 0.00 C ATOM 88 C PRO A 7 11.660 -5.432 1.605 1.00 0.00 C ATOM 89 O PRO A 7 11.361 -5.563 0.418 1.00 0.00 O ATOM 90 CB PRO A 7 9.519 -5.212 2.911 1.00 0.00 C ATOM 91 CG PRO A 7 8.485 -4.613 2.015 1.00 0.00 C ATOM 92 CD PRO A 7 8.936 -3.187 1.745 1.00 0.00 C ATOM 0 HA PRO A 7 11.481 -4.334 3.378 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.578 -6.292 2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.280 -5.035 3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.400 -5.177 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.503 -4.628 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.619 -2.842 0.761 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.526 -2.489 2.474 1.00 0.00 H new ATOM 100 N ALA A 8 12.697 -6.049 2.162 1.00 0.00 N ATOM 101 CA ALA A 8 13.555 -6.933 1.383 1.00 0.00 C ATOM 102 C ALA A 8 14.162 -6.185 0.200 1.00 0.00 C ATOM 103 O ALA A 8 14.842 -6.778 -0.638 1.00 0.00 O ATOM 104 CB ALA A 8 12.751 -8.130 0.875 1.00 0.00 C ATOM 0 H ALA A 8 12.962 -5.954 3.142 1.00 0.00 H new ATOM 0 HA ALA A 8 14.360 -7.286 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.401 -8.785 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.345 -8.682 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.934 -7.778 0.245 1.00 0.00 H new ATOM 110 N GLY A 9 13.911 -4.881 0.139 1.00 0.00 N ATOM 111 CA GLY A 9 14.437 -4.063 -0.948 1.00 0.00 C ATOM 112 C GLY A 9 15.788 -3.465 -0.573 1.00 0.00 C ATOM 113 O GLY A 9 16.366 -2.686 -1.332 1.00 0.00 O ATOM 0 H GLY A 9 13.352 -4.372 0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.540 -4.669 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.733 -3.264 -1.181 1.00 0.00 H new ATOM 117 N GLY A 10 16.289 -3.835 0.601 1.00 0.00 N ATOM 118 CA GLY A 10 17.575 -3.328 1.067 1.00 0.00 C ATOM 119 C GLY A 10 17.683 -1.825 0.834 1.00 0.00 C ATOM 120 O GLY A 10 17.053 -1.031 1.533 1.00 0.00 O ATOM 0 H GLY A 10 15.828 -4.480 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.693 -3.545 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.383 -3.840 0.545 1.00 0.00 H new ATOM 124 N GLY A 11 18.487 -1.439 -0.153 1.00 0.00 N ATOM 125 CA GLY A 11 18.668 -0.028 -0.470 1.00 0.00 C ATOM 126 C GLY A 11 17.406 0.768 -0.157 1.00 0.00 C ATOM 127 O GLY A 11 17.345 1.485 0.841 1.00 0.00 O ATOM 0 H GLY A 11 19.019 -2.079 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.506 0.372 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.920 0.082 -1.525 1.00 0.00 H new HETATM 131 N DBB A 12 16.401 0.635 -1.017 1.00 0.00 N HETATM 132 CA DBB A 12 15.144 1.346 -0.822 1.00 0.00 C HETATM 133 C DBB A 12 15.062 2.555 -1.748 1.00 0.00 C HETATM 134 O DBB A 12 14.458 3.573 -1.405 1.00 0.00 O HETATM 135 CB DBB A 12 13.964 0.408 -1.098 1.00 0.00 C HETATM 136 CG DBB A 12 13.187 0.933 -2.303 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.818 1.936 -2.089 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.843 0.966 -3.173 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.344 0.273 -2.508 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.323 -0.603 -1.292 1.00 0.00 H new HETATM 0 HA DBB A 12 15.100 1.691 0.211 1.00 0.00 H new HETATM 143 N DAL A 13 15.672 2.438 -2.923 1.00 0.00 N HETATM 144 CA DAL A 13 15.663 3.529 -3.890 1.00 0.00 C HETATM 145 CB DAL A 13 15.908 4.860 -3.178 1.00 0.00 C HETATM 146 C DAL A 13 14.312 3.553 -4.612 1.00 0.00 C HETATM 147 O DAL A 13 13.304 3.174 -4.018 1.00 0.00 O HETATM 0 HB2 DAL A 13 16.876 4.832 -2.678 1.00 0.00 H new HETATM 0 HA DAL A 13 16.458 3.376 -4.620 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.523 1.479 -3.235 1.00 0.00 H new ATOM 152 N GLU A 14 14.296 3.968 -5.875 1.00 0.00 N ATOM 153 CA GLU A 14 13.054 4.009 -6.638 1.00 0.00 C ATOM 154 C GLU A 14 12.253 2.727 -6.426 1.00 0.00 C ATOM 155 O GLU A 14 11.062 2.670 -6.736 1.00 0.00 O ATOM 156 CB GLU A 14 13.361 4.179 -8.127 1.00 0.00 C ATOM 157 CG GLU A 14 13.933 5.577 -8.373 1.00 0.00 C ATOM 158 CD GLU A 14 15.442 5.570 -8.155 1.00 0.00 C ATOM 159 OE1 GLU A 14 15.953 4.547 -7.727 1.00 0.00 O ATOM 160 OE2 GLU A 14 16.063 6.587 -8.418 1.00 0.00 O1- ATOM 0 H GLU A 14 15.121 4.278 -6.388 1.00 0.00 H new ATOM 0 HA GLU A 14 12.463 4.856 -6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.073 3.421 -8.451 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.454 4.037 -8.715 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.706 5.898 -9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.464 6.294 -7.700 1.00 0.00 H new ATOM 167 N GLN A 15 12.914 1.703 -5.897 1.00 0.00 N ATOM 168 CA GLN A 15 12.252 0.428 -5.645 1.00 0.00 C ATOM 169 C GLN A 15 11.081 0.612 -4.685 1.00 0.00 C ATOM 170 O GLN A 15 10.189 -0.233 -4.610 1.00 0.00 O ATOM 171 CB GLN A 15 13.248 -0.570 -5.051 1.00 0.00 C ATOM 172 CG GLN A 15 14.205 -1.050 -6.145 1.00 0.00 C ATOM 173 CD GLN A 15 15.250 -1.987 -5.550 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.702 -1.778 -4.424 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.662 -3.013 -6.242 1.00 0.00 N ATOM 0 H GLN A 15 13.900 1.730 -5.636 1.00 0.00 H new ATOM 0 HA GLN A 15 11.874 0.044 -6.592 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.809 -0.102 -4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.716 -1.418 -4.621 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.647 -1.564 -6.928 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.695 -0.195 -6.612 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.286 -3.184 -7.175 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.361 -3.645 -5.851 1.00 0.00 H new HETATM 184 N DBB A 16 11.092 1.722 -3.954 1.00 0.00 N HETATM 185 CA DBB A 16 10.016 2.015 -3.013 1.00 0.00 C HETATM 186 C DBB A 16 10.575 2.657 -1.747 1.00 0.00 C HETATM 187 O DBB A 16 11.415 3.553 -1.813 1.00 0.00 O HETATM 188 CB DBB A 16 8.996 2.956 -3.659 1.00 0.00 C HETATM 189 CG DBB A 16 8.360 2.248 -4.853 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.133 1.989 -5.576 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.861 1.340 -4.514 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.631 2.909 -5.322 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.231 3.237 -2.935 1.00 0.00 H new HETATM 0 HA DBB A 16 9.525 1.079 -2.747 1.00 0.00 H new HETATM 0 H DBB A 16 12.056 1.950 -3.713 1.00 0.00 H new ATOM 196 N GLY A 17 10.101 2.192 -0.594 1.00 0.00 N ATOM 197 CA GLY A 17 10.552 2.738 0.681 1.00 0.00 C ATOM 198 C GLY A 17 12.046 3.033 0.650 1.00 0.00 C ATOM 199 O GLY A 17 12.725 2.747 -0.336 1.00 0.00 O ATOM 0 H GLY A 17 9.411 1.445 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.002 3.652 0.904 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.334 2.031 1.481 1.00 0.00 H new HETATM 203 N DBU A 18 12.554 3.604 1.736 1.00 0.00 N HETATM 204 CA DBU A 18 13.924 3.928 1.818 1.00 0.00 C HETATM 205 CB DBU A 18 14.973 3.163 2.344 1.00 0.00 C HETATM 206 CG DBU A 18 14.818 1.789 2.947 1.00 0.00 C HETATM 207 C DBU A 18 14.182 5.298 1.235 1.00 0.00 C HETATM 208 O DBU A 18 14.939 6.098 1.783 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.141 1.840 3.800 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.410 1.108 2.200 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.791 1.425 3.277 1.00 0.00 H new HETATM 0 HB DBU A 18 15.975 3.592 2.315 1.00 0.00 H new ATOM 214 N CYS A 19 13.541 5.569 0.104 1.00 0.00 N ATOM 215 CA CYS A 19 13.700 6.856 -0.562 1.00 0.00 C ATOM 216 C CYS A 19 12.407 7.277 -1.272 1.00 0.00 C ATOM 217 O CYS A 19 12.037 8.451 -1.236 1.00 0.00 O ATOM 218 CB CYS A 19 14.838 6.779 -1.582 1.00 0.00 C ATOM 219 SG CYS A 19 14.334 5.731 -2.968 1.00 0.00 S ATOM 0 H CYS A 19 12.911 4.920 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 19 13.935 7.601 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.089 7.778 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.735 6.374 -1.113 1.00 0.00 H new ATOM 224 N CYS A 20 11.740 6.329 -1.923 1.00 0.00 N ATOM 225 CA CYS A 20 10.501 6.629 -2.630 1.00 0.00 C ATOM 226 C CYS A 20 9.775 7.798 -1.970 1.00 0.00 C ATOM 227 O CYS A 20 10.039 8.925 -2.354 1.00 0.00 O ATOM 228 CB CYS A 20 9.592 5.399 -2.636 1.00 0.00 C ATOM 229 SG CYS A 20 9.842 4.472 -4.170 1.00 0.00 S ATOM 230 OXT CYS A 20 8.969 7.546 -1.090 1.00 0.00 O ATOM 0 H CYS A 20 12.034 5.354 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 20 10.748 6.903 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.812 4.766 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.549 5.704 -2.548 1.00 0.00 H new TER 235 CYS A 20