USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 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 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+ 180:sc= 0.504 (180deg=0.504) USER MOD Single : A 15 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.904 3.952 7.284 1.00 0.00 N ATOM 2 CA GLY A 1 8.251 2.583 7.761 1.00 0.00 C ATOM 3 C GLY A 1 9.436 2.050 6.963 1.00 0.00 C ATOM 4 O GLY A 1 9.716 0.851 6.974 1.00 0.00 O ATOM 0 H1 GLY A 1 7.096 4.315 7.829 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.721 4.583 7.415 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.653 3.915 6.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.496 2.608 8.823 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.394 1.919 7.647 1.00 0.00 H new ATOM 10 N ARG A 2 10.129 2.948 6.270 1.00 0.00 N ATOM 11 CA ARG A 2 11.282 2.557 5.469 1.00 0.00 C ATOM 12 C ARG A 2 11.050 1.194 4.825 1.00 0.00 C ATOM 13 O ARG A 2 10.552 1.103 3.703 1.00 0.00 O ATOM 14 CB ARG A 2 12.534 2.501 6.347 1.00 0.00 C ATOM 15 CG ARG A 2 12.919 3.918 6.778 1.00 0.00 C ATOM 16 CD ARG A 2 14.136 3.858 7.703 1.00 0.00 C ATOM 17 NE ARG A 2 14.532 5.203 8.103 1.00 0.00 N ATOM 18 CZ ARG A 2 14.023 5.774 9.190 1.00 0.00 C ATOM 19 NH1 ARG A 2 13.154 5.130 9.920 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 14.394 6.979 9.529 1.00 0.00 N ATOM 0 H ARG A 2 9.914 3.945 6.247 1.00 0.00 H new ATOM 0 HA ARG A 2 11.422 3.299 4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.349 1.880 7.224 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.356 2.040 5.798 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.144 4.527 5.903 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.083 4.393 7.290 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.902 3.263 8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.964 3.363 7.195 1.00 0.00 H new ATOM 0 HE ARG A 2 15.211 5.714 7.539 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.865 4.188 9.657 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.764 5.569 10.754 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.074 7.482 8.960 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.003 7.417 10.363 1.00 0.00 H new ATOM 34 N ILE A 3 11.414 0.136 5.543 1.00 0.00 N ATOM 35 CA ILE A 3 11.241 -1.218 5.031 1.00 0.00 C ATOM 36 C ILE A 3 9.781 -1.473 4.671 1.00 0.00 C ATOM 37 O ILE A 3 9.447 -2.501 4.082 1.00 0.00 O ATOM 38 CB ILE A 3 11.695 -2.235 6.079 1.00 0.00 C ATOM 39 CG1 ILE A 3 13.194 -2.064 6.338 1.00 0.00 C ATOM 40 CG2 ILE A 3 11.426 -3.651 5.568 1.00 0.00 C ATOM 41 CD1 ILE A 3 13.594 -2.870 7.575 1.00 0.00 C ATOM 0 H ILE A 3 11.827 0.189 6.474 1.00 0.00 H new ATOM 0 HA ILE A 3 11.849 -1.326 4.133 1.00 0.00 H new ATOM 0 HB ILE A 3 11.143 -2.072 7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.764 -2.400 5.472 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.430 -1.010 6.486 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.750 -4.375 6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.359 -3.774 5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.977 -3.814 4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.661 -2.748 7.759 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.034 -2.513 8.439 1.00 0.00 H new ATOM 0 HD13 ILE A 3 13.372 -3.924 7.410 1.00 0.00 H new ATOM 53 N ASP A 4 8.915 -0.531 5.029 1.00 0.00 N ATOM 54 CA ASP A 4 7.493 -0.664 4.738 1.00 0.00 C ATOM 55 C ASP A 4 7.246 -0.608 3.233 1.00 0.00 C ATOM 56 O ASP A 4 6.389 -1.319 2.708 1.00 0.00 O ATOM 57 CB ASP A 4 6.711 0.457 5.426 1.00 0.00 C ATOM 58 CG ASP A 4 7.242 1.814 4.978 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.229 1.835 4.260 1.00 0.00 O ATOM 60 OD2 ASP A 4 6.654 2.813 5.358 1.00 0.00 O1- ATOM 0 H ASP A 4 9.171 0.327 5.518 1.00 0.00 H new ATOM 0 HA ASP A 4 7.154 -1.629 5.116 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.651 0.374 5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.799 0.362 6.508 1.00 0.00 H new HETATM 65 N DBU A 5 8.004 0.240 2.546 1.00 0.00 N HETATM 66 CA DBU A 5 7.867 0.374 1.149 1.00 0.00 C HETATM 67 CB DBU A 5 6.974 1.177 0.431 1.00 0.00 C HETATM 68 CG DBU A 5 5.945 2.090 1.053 1.00 0.00 C HETATM 69 C DBU A 5 8.862 -0.508 0.432 1.00 0.00 C HETATM 70 O DBU A 5 8.605 -1.013 -0.662 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.261 1.503 1.665 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.445 2.831 1.677 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.385 2.596 0.267 1.00 0.00 H new HETATM 0 HB DBU A 5 7.025 1.141 -0.657 1.00 0.00 H new ATOM 76 N CYS A 6 10.018 -0.697 1.059 1.00 0.00 N ATOM 77 CA CYS A 6 11.065 -1.528 0.477 1.00 0.00 C ATOM 78 C CYS A 6 11.381 -2.706 1.392 1.00 0.00 C ATOM 79 O CYS A 6 12.427 -2.739 2.041 1.00 0.00 O ATOM 80 CB CYS A 6 12.331 -0.697 0.259 1.00 0.00 C ATOM 81 SG CYS A 6 13.467 -1.600 -0.822 1.00 0.00 S ATOM 0 H CYS A 6 10.253 -0.289 1.964 1.00 0.00 H new ATOM 0 HA CYS A 6 10.711 -1.909 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.075 0.265 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.811 -0.488 1.215 1.00 0.00 H new ATOM 86 N PRO A 7 10.497 -3.664 1.453 1.00 0.00 N ATOM 87 CA PRO A 7 10.674 -4.873 2.308 1.00 0.00 C ATOM 88 C PRO A 7 11.973 -5.612 1.998 1.00 0.00 C ATOM 89 O PRO A 7 12.320 -5.817 0.835 1.00 0.00 O ATOM 90 CB PRO A 7 9.459 -5.738 1.967 1.00 0.00 C ATOM 91 CG PRO A 7 8.446 -4.798 1.402 1.00 0.00 C ATOM 92 CD PRO A 7 9.229 -3.697 0.709 1.00 0.00 C ATOM 0 HA PRO A 7 10.739 -4.620 3.366 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.719 -6.514 1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.075 -6.242 2.854 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.789 -5.310 0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.813 -4.389 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.387 -3.919 -0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.708 -2.741 0.759 1.00 0.00 H new ATOM 100 N ALA A 8 12.687 -6.008 3.047 1.00 0.00 N ATOM 101 CA ALA A 8 13.948 -6.721 2.874 1.00 0.00 C ATOM 102 C ALA A 8 14.689 -6.209 1.643 1.00 0.00 C ATOM 103 O ALA A 8 15.461 -6.941 1.023 1.00 0.00 O ATOM 104 CB ALA A 8 13.685 -8.220 2.728 1.00 0.00 C ATOM 0 H ALA A 8 12.417 -5.849 4.018 1.00 0.00 H new ATOM 0 HA ALA A 8 14.566 -6.546 3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.632 -8.745 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.184 -8.590 3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.052 -8.395 1.858 1.00 0.00 H new ATOM 110 N GLY A 9 14.448 -4.949 1.294 1.00 0.00 N ATOM 111 CA GLY A 9 15.098 -4.351 0.134 1.00 0.00 C ATOM 112 C GLY A 9 16.043 -3.232 0.556 1.00 0.00 C ATOM 113 O GLY A 9 15.870 -2.078 0.161 1.00 0.00 O ATOM 0 H GLY A 9 13.813 -4.327 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.653 -5.115 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.344 -3.958 -0.548 1.00 0.00 H new ATOM 117 N GLY A 10 17.043 -3.579 1.359 1.00 0.00 N ATOM 118 CA GLY A 10 18.011 -2.594 1.827 1.00 0.00 C ATOM 119 C GLY A 10 18.120 -1.430 0.849 1.00 0.00 C ATOM 120 O GLY A 10 18.171 -0.269 1.254 1.00 0.00 O ATOM 0 H GLY A 10 17.204 -4.528 1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.713 -2.223 2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.986 -3.066 1.947 1.00 0.00 H new ATOM 124 N GLY A 11 18.155 -1.748 -0.441 1.00 0.00 N ATOM 125 CA GLY A 11 18.249 -0.719 -1.469 1.00 0.00 C ATOM 126 C GLY A 11 16.869 -0.171 -1.819 1.00 0.00 C ATOM 127 O GLY A 11 16.489 -0.121 -2.988 1.00 0.00 O ATOM 0 H GLY A 11 18.120 -2.703 -0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.889 0.092 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.717 -1.133 -2.362 1.00 0.00 H new HETATM 131 N DBB A 12 16.125 0.239 -0.797 1.00 0.00 N HETATM 132 CA DBB A 12 14.785 0.774 -1.008 1.00 0.00 C HETATM 133 C DBB A 12 14.852 2.128 -1.707 1.00 0.00 C HETATM 134 O DBB A 12 14.069 3.030 -1.411 1.00 0.00 O HETATM 135 CB DBB A 12 13.959 -0.200 -1.854 1.00 0.00 C HETATM 136 CG DBB A 12 12.739 0.537 -2.405 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.135 0.910 -1.578 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.067 1.374 -3.021 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.143 -0.147 -3.009 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.562 -0.595 -2.672 1.00 0.00 H new HETATM 0 HA DBB A 12 14.309 0.903 -0.036 1.00 0.00 H new HETATM 143 N DAL A 13 15.794 2.262 -2.636 1.00 0.00 N HETATM 144 CA DAL A 13 15.948 3.508 -3.379 1.00 0.00 C HETATM 145 CB DAL A 13 16.341 4.639 -2.427 1.00 0.00 C HETATM 146 C DAL A 13 14.622 3.827 -4.082 1.00 0.00 C HETATM 147 O DAL A 13 13.566 3.443 -3.580 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.285 4.393 -1.940 1.00 0.00 H new HETATM 0 HA DAL A 13 16.737 3.405 -4.124 1.00 0.00 H new ATOM 152 N GLU A 14 14.676 4.503 -5.225 1.00 0.00 N ATOM 153 CA GLU A 14 13.463 4.836 -5.962 1.00 0.00 C ATOM 154 C GLU A 14 12.593 3.597 -6.149 1.00 0.00 C ATOM 155 O GLU A 14 11.439 3.694 -6.565 1.00 0.00 O ATOM 156 CB GLU A 14 13.826 5.417 -7.330 1.00 0.00 C ATOM 157 CG GLU A 14 14.565 4.361 -8.154 1.00 0.00 C ATOM 158 CD GLU A 14 14.886 4.912 -9.540 1.00 0.00 C ATOM 159 OE1 GLU A 14 14.408 5.990 -9.852 1.00 0.00 O ATOM 160 OE2 GLU A 14 15.606 4.248 -10.267 1.00 0.00 O1- ATOM 0 H GLU A 14 15.540 4.829 -5.658 1.00 0.00 H new ATOM 0 HA GLU A 14 12.904 5.576 -5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.924 5.735 -7.853 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.452 6.301 -7.207 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.485 4.070 -7.647 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.953 3.463 -8.243 1.00 0.00 H new ATOM 167 N GLN A 15 13.155 2.433 -5.837 1.00 0.00 N ATOM 168 CA GLN A 15 12.421 1.180 -5.976 1.00 0.00 C ATOM 169 C GLN A 15 11.164 1.197 -5.112 1.00 0.00 C ATOM 170 O GLN A 15 10.174 0.536 -5.426 1.00 0.00 O ATOM 171 CB GLN A 15 13.311 0.006 -5.565 1.00 0.00 C ATOM 172 CG GLN A 15 13.039 -1.187 -6.484 1.00 0.00 C ATOM 173 CD GLN A 15 13.462 -0.853 -7.910 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.594 -0.426 -8.139 1.00 0.00 O ATOM 175 NE2 GLN A 15 12.616 -1.024 -8.889 1.00 0.00 N ATOM 0 H GLN A 15 14.108 2.331 -5.489 1.00 0.00 H new ATOM 0 HA GLN A 15 12.128 1.065 -7.020 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.361 0.293 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.114 -0.268 -4.528 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.584 -2.062 -6.129 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.979 -1.441 -6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.679 -1.378 -8.697 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.892 -0.804 -9.846 1.00 0.00 H new HETATM 184 N DBB A 16 11.212 1.955 -4.021 1.00 0.00 N HETATM 185 CA DBB A 16 10.071 2.049 -3.118 1.00 0.00 C HETATM 186 C DBB A 16 10.514 2.551 -1.747 1.00 0.00 C HETATM 187 O DBB A 16 11.518 3.253 -1.626 1.00 0.00 O HETATM 188 CB DBB A 16 9.022 3.002 -3.699 1.00 0.00 C HETATM 189 CG DBB A 16 8.226 2.263 -4.773 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.901 1.931 -5.562 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.733 1.398 -4.330 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.475 2.932 -5.194 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.356 3.355 -2.912 1.00 0.00 H new HETATM 0 HA DBB A 16 9.636 1.056 -3.006 1.00 0.00 H new HETATM 0 H DBB A 16 12.144 2.211 -3.694 1.00 0.00 H new ATOM 196 N GLY A 17 9.758 2.186 -0.716 1.00 0.00 N ATOM 197 CA GLY A 17 10.080 2.609 0.642 1.00 0.00 C ATOM 198 C GLY A 17 11.580 2.827 0.803 1.00 0.00 C ATOM 199 O GLY A 17 12.386 2.201 0.115 1.00 0.00 O ATOM 0 H GLY A 17 8.925 1.603 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.547 3.531 0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.740 1.855 1.352 1.00 0.00 H new HETATM 203 N DBU A 18 11.948 3.721 1.715 1.00 0.00 N HETATM 204 CA DBU A 18 13.309 4.004 1.952 1.00 0.00 C HETATM 205 CB DBU A 18 14.277 3.195 2.559 1.00 0.00 C HETATM 206 CG DBU A 18 14.028 1.806 3.091 1.00 0.00 C HETATM 207 C DBU A 18 13.660 5.383 1.445 1.00 0.00 C HETATM 208 O DBU A 18 13.961 6.295 2.215 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.264 1.845 3.868 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.688 1.161 2.280 1.00 0.00 H new HETATM 0 HG1 DBU A 18 14.951 1.406 3.510 1.00 0.00 H new HETATM 0 HB DBU A 18 15.285 3.599 2.654 1.00 0.00 H new ATOM 214 N CYS A 19 13.621 5.536 0.126 1.00 0.00 N ATOM 215 CA CYS A 19 13.940 6.817 -0.494 1.00 0.00 C ATOM 216 C CYS A 19 12.946 7.160 -1.603 1.00 0.00 C ATOM 217 O CYS A 19 12.993 8.256 -2.162 1.00 0.00 O ATOM 218 CB CYS A 19 15.355 6.777 -1.075 1.00 0.00 C ATOM 219 SG CYS A 19 15.301 6.085 -2.747 1.00 0.00 S ATOM 0 H CYS A 19 13.374 4.795 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 19 13.877 7.586 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.778 7.781 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.003 6.173 -0.440 1.00 0.00 H new ATOM 224 N CYS A 20 12.058 6.223 -1.920 1.00 0.00 N ATOM 225 CA CYS A 20 11.065 6.448 -2.964 1.00 0.00 C ATOM 226 C CYS A 20 10.474 7.849 -2.849 1.00 0.00 C ATOM 227 O CYS A 20 10.200 8.441 -3.880 1.00 0.00 O ATOM 228 CB CYS A 20 9.947 5.410 -2.854 1.00 0.00 C ATOM 229 SG CYS A 20 9.862 4.449 -4.385 1.00 0.00 S ATOM 230 OXT CYS A 20 10.306 8.310 -1.732 1.00 0.00 O ATOM 0 H CYS A 20 12.006 5.308 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 20 11.556 6.352 -3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.132 4.749 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.994 5.905 -2.670 1.00 0.00 H new TER 235 CYS A 20