USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 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 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.076 3.915 8.538 1.00 0.00 N ATOM 2 CA GLY A 1 8.782 2.626 8.287 1.00 0.00 C ATOM 3 C GLY A 1 9.304 2.601 6.854 1.00 0.00 C ATOM 4 O GLY A 1 8.557 2.326 5.915 1.00 0.00 O ATOM 0 H1 GLY A 1 7.720 3.931 9.515 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.736 4.706 8.397 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.278 4.008 7.878 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.608 2.509 8.988 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.103 1.789 8.452 1.00 0.00 H new ATOM 10 N ARG A 2 10.592 2.888 6.694 1.00 0.00 N ATOM 11 CA ARG A 2 11.205 2.894 5.371 1.00 0.00 C ATOM 12 C ARG A 2 11.164 1.497 4.761 1.00 0.00 C ATOM 13 O ARG A 2 10.926 1.337 3.564 1.00 0.00 O ATOM 14 CB ARG A 2 12.654 3.371 5.471 1.00 0.00 C ATOM 15 CG ARG A 2 12.680 4.868 5.781 1.00 0.00 C ATOM 16 CD ARG A 2 14.130 5.335 5.927 1.00 0.00 C ATOM 17 NE ARG A 2 14.171 6.761 6.233 1.00 0.00 N ATOM 18 CZ ARG A 2 14.244 7.669 5.266 1.00 0.00 C ATOM 19 NH1 ARG A 2 14.279 7.292 4.018 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 14.281 8.939 5.565 1.00 0.00 N ATOM 0 H ARG A 2 11.227 3.118 7.458 1.00 0.00 H new ATOM 0 HA ARG A 2 10.645 3.575 4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.176 2.818 6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.178 3.174 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.187 5.424 4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.128 5.070 6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.623 4.771 6.719 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.678 5.137 5.006 1.00 0.00 H new ATOM 0 HE ARG A 2 14.143 7.066 7.206 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.250 6.300 3.784 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.335 7.990 3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.254 9.234 6.541 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.337 9.636 4.823 1.00 0.00 H new ATOM 34 N ILE A 3 11.393 0.490 5.596 1.00 0.00 N ATOM 35 CA ILE A 3 11.376 -0.894 5.136 1.00 0.00 C ATOM 36 C ILE A 3 9.967 -1.294 4.716 1.00 0.00 C ATOM 37 O ILE A 3 9.785 -2.193 3.895 1.00 0.00 O ATOM 38 CB ILE A 3 11.862 -1.810 6.258 1.00 0.00 C ATOM 39 CG1 ILE A 3 13.327 -1.496 6.562 1.00 0.00 C ATOM 40 CG2 ILE A 3 11.734 -3.270 5.818 1.00 0.00 C ATOM 41 CD1 ILE A 3 13.728 -2.156 7.880 1.00 0.00 C ATOM 0 H ILE A 3 11.592 0.604 6.590 1.00 0.00 H new ATOM 0 HA ILE A 3 12.038 -0.991 4.275 1.00 0.00 H new ATOM 0 HB ILE A 3 11.258 -1.648 7.151 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.963 -1.858 5.754 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.473 -0.418 6.624 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.081 -3.923 6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.691 -3.493 5.595 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.339 -3.436 4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.773 -1.932 8.096 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.101 -1.773 8.685 1.00 0.00 H new ATOM 0 HD13 ILE A 3 13.597 -3.235 7.801 1.00 0.00 H new ATOM 53 N ASP A 4 8.971 -0.618 5.281 1.00 0.00 N ATOM 54 CA ASP A 4 7.581 -0.909 4.957 1.00 0.00 C ATOM 55 C ASP A 4 7.306 -0.629 3.482 1.00 0.00 C ATOM 56 O ASP A 4 6.628 -1.405 2.809 1.00 0.00 O ATOM 57 CB ASP A 4 6.651 -0.054 5.821 1.00 0.00 C ATOM 58 CG ASP A 4 5.196 -0.371 5.492 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.971 -1.118 4.555 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.329 0.139 6.182 1.00 0.00 O1- ATOM 0 H ASP A 4 9.101 0.131 5.961 1.00 0.00 H new ATOM 0 HA ASP A 4 7.395 -1.964 5.158 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.844 -0.245 6.877 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.850 1.004 5.647 1.00 0.00 H new HETATM 65 N DBU A 5 7.841 0.481 2.984 1.00 0.00 N HETATM 66 CA DBU A 5 7.646 0.825 1.630 1.00 0.00 C HETATM 67 CB DBU A 5 7.010 1.950 1.090 1.00 0.00 C HETATM 68 CG DBU A 5 6.381 3.068 1.885 1.00 0.00 C HETATM 69 C DBU A 5 8.244 -0.243 0.746 1.00 0.00 C HETATM 70 O DBU A 5 7.592 -0.776 -0.152 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.588 2.665 2.515 1.00 0.00 H new HETATM 0 HG2 DBU A 5 7.138 3.540 2.512 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.962 3.808 1.203 1.00 0.00 H new HETATM 0 HB DBU A 5 6.966 2.024 0.003 1.00 0.00 H new ATOM 76 N CYS A 6 9.508 -0.561 1.006 1.00 0.00 N ATOM 77 CA CYS A 6 10.203 -1.581 0.229 1.00 0.00 C ATOM 78 C CYS A 6 10.894 -2.573 1.158 1.00 0.00 C ATOM 79 O CYS A 6 12.097 -2.488 1.401 1.00 0.00 O ATOM 80 CB CYS A 6 11.233 -0.927 -0.697 1.00 0.00 C ATOM 81 SG CYS A 6 12.618 -0.288 0.268 1.00 0.00 S ATOM 0 H CYS A 6 10.068 -0.131 1.742 1.00 0.00 H new ATOM 0 HA CYS A 6 9.472 -2.117 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.592 -1.654 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.767 -0.117 -1.258 1.00 0.00 H new ATOM 86 N PRO A 7 10.150 -3.507 1.682 1.00 0.00 N ATOM 87 CA PRO A 7 10.690 -4.538 2.612 1.00 0.00 C ATOM 88 C PRO A 7 11.783 -5.376 1.958 1.00 0.00 C ATOM 89 O PRO A 7 11.713 -5.691 0.769 1.00 0.00 O ATOM 90 CB PRO A 7 9.474 -5.406 2.960 1.00 0.00 C ATOM 91 CG PRO A 7 8.274 -4.603 2.576 1.00 0.00 C ATOM 92 CD PRO A 7 8.712 -3.676 1.447 1.00 0.00 C ATOM 0 HA PRO A 7 11.155 -4.088 3.489 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.501 -6.351 2.418 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.458 -5.648 4.023 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.461 -5.252 2.251 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.903 -4.030 3.426 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.514 -4.114 0.469 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.185 -2.723 1.483 1.00 0.00 H new ATOM 100 N ALA A 8 12.792 -5.735 2.743 1.00 0.00 N ATOM 101 CA ALA A 8 13.897 -6.537 2.232 1.00 0.00 C ATOM 102 C ALA A 8 14.447 -5.939 0.940 1.00 0.00 C ATOM 103 O ALA A 8 15.178 -6.600 0.204 1.00 0.00 O ATOM 104 CB ALA A 8 13.427 -7.969 1.972 1.00 0.00 C ATOM 0 H ALA A 8 12.868 -5.486 3.729 1.00 0.00 H new ATOM 0 HA ALA A 8 14.689 -6.543 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.259 -8.561 1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.066 -8.408 2.902 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.621 -7.960 1.238 1.00 0.00 H new ATOM 110 N GLY A 9 14.092 -4.686 0.670 1.00 0.00 N ATOM 111 CA GLY A 9 14.564 -4.016 -0.537 1.00 0.00 C ATOM 112 C GLY A 9 16.013 -3.570 -0.380 1.00 0.00 C ATOM 113 O GLY A 9 16.673 -3.218 -1.357 1.00 0.00 O ATOM 0 H GLY A 9 13.486 -4.120 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.477 -4.690 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.934 -3.152 -0.748 1.00 0.00 H new ATOM 117 N GLY A 10 16.501 -3.586 0.857 1.00 0.00 N ATOM 118 CA GLY A 10 17.875 -3.180 1.130 1.00 0.00 C ATOM 119 C GLY A 10 18.091 -1.720 0.759 1.00 0.00 C ATOM 120 O GLY A 10 18.030 -0.836 1.615 1.00 0.00 O ATOM 0 H GLY A 10 15.970 -3.873 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.100 -3.329 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.564 -3.809 0.566 1.00 0.00 H new ATOM 124 N GLY A 11 18.337 -1.471 -0.522 1.00 0.00 N ATOM 125 CA GLY A 11 18.553 -0.110 -0.992 1.00 0.00 C ATOM 126 C GLY A 11 17.327 0.743 -0.709 1.00 0.00 C ATOM 127 O GLY A 11 17.437 1.912 -0.341 1.00 0.00 O ATOM 0 H GLY A 11 18.391 -2.187 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.425 0.319 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.762 -0.116 -2.062 1.00 0.00 H new HETATM 131 N DBB A 12 16.160 0.143 -0.896 1.00 0.00 N HETATM 132 CA DBB A 12 14.910 0.844 -0.674 1.00 0.00 C HETATM 133 C DBB A 12 14.941 2.156 -1.445 1.00 0.00 C HETATM 134 O DBB A 12 14.368 3.160 -1.026 1.00 0.00 O HETATM 135 CB DBB A 12 13.740 -0.047 -1.130 1.00 0.00 C HETATM 136 CG DBB A 12 13.014 0.595 -2.313 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.625 1.569 -2.016 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.710 0.720 -3.143 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.189 -0.046 -2.625 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.113 -1.031 -1.414 1.00 0.00 H new HETATM 0 HA DBB A 12 14.774 1.066 0.385 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.322 -0.763 -0.456 1.00 0.00 H new HETATM 143 N DAL A 13 15.635 2.129 -2.573 1.00 0.00 N HETATM 144 CA DAL A 13 15.766 3.309 -3.408 1.00 0.00 C HETATM 145 CB DAL A 13 16.268 4.474 -2.564 1.00 0.00 C HETATM 146 C DAL A 13 14.418 3.648 -4.048 1.00 0.00 C HETATM 147 O DAL A 13 13.385 3.133 -3.621 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.238 4.222 -2.136 1.00 0.00 H new HETATM 0 HA DAL A 13 16.485 3.115 -4.204 1.00 0.00 H new ATOM 152 N GLU A 14 14.418 4.496 -5.080 1.00 0.00 N ATOM 153 CA GLU A 14 13.172 4.842 -5.747 1.00 0.00 C ATOM 154 C GLU A 14 12.326 3.583 -5.932 1.00 0.00 C ATOM 155 O GLU A 14 11.117 3.657 -6.142 1.00 0.00 O ATOM 156 CB GLU A 14 13.462 5.475 -7.108 1.00 0.00 C ATOM 157 CG GLU A 14 14.085 4.428 -8.034 1.00 0.00 C ATOM 158 CD GLU A 14 14.436 5.059 -9.378 1.00 0.00 C ATOM 159 OE1 GLU A 14 15.390 5.818 -9.422 1.00 0.00 O ATOM 160 OE2 GLU A 14 13.748 4.771 -10.343 1.00 0.00 O1- ATOM 0 H GLU A 14 15.251 4.945 -5.462 1.00 0.00 H new ATOM 0 HA GLU A 14 12.626 5.560 -5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.541 5.861 -7.545 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.139 6.321 -6.991 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.981 4.012 -7.574 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.389 3.602 -8.182 1.00 0.00 H new ATOM 167 N GLN A 15 12.984 2.428 -5.842 1.00 0.00 N ATOM 168 CA GLN A 15 12.302 1.148 -5.989 1.00 0.00 C ATOM 169 C GLN A 15 11.152 1.031 -4.994 1.00 0.00 C ATOM 170 O GLN A 15 10.343 0.106 -5.071 1.00 0.00 O ATOM 171 CB GLN A 15 13.298 0.003 -5.762 1.00 0.00 C ATOM 172 CG GLN A 15 14.274 -0.065 -6.937 1.00 0.00 C ATOM 173 CD GLN A 15 15.314 -1.153 -6.687 1.00 0.00 C ATOM 174 OE1 GLN A 15 16.074 -1.077 -5.724 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.389 -2.168 -7.504 1.00 0.00 N ATOM 0 H GLN A 15 13.986 2.355 -5.668 1.00 0.00 H new ATOM 0 HA GLN A 15 11.895 1.086 -6.998 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.843 0.160 -4.831 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.765 -0.943 -5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.732 -0.273 -7.859 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.767 0.898 -7.067 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.757 -2.228 -8.302 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.080 -2.901 -7.344 1.00 0.00 H new HETATM 184 N DBB A 16 11.082 1.976 -4.060 1.00 0.00 N HETATM 185 CA DBB A 16 10.024 1.968 -3.056 1.00 0.00 C HETATM 186 C DBB A 16 10.553 2.464 -1.714 1.00 0.00 C HETATM 187 O DBB A 16 11.492 3.260 -1.663 1.00 0.00 O HETATM 188 CB DBB A 16 8.867 2.861 -3.510 1.00 0.00 C HETATM 189 CG DBB A 16 8.017 2.092 -4.520 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.630 1.819 -5.378 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.624 1.189 -4.052 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.189 2.719 -4.851 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.260 3.157 -2.654 1.00 0.00 H new HETATM 0 HA DBB A 16 9.670 0.944 -2.938 1.00 0.00 H new HETATM 0 H DBB A 16 12.020 2.288 -3.810 1.00 0.00 H new ATOM 196 N GLY A 17 9.946 1.988 -0.632 1.00 0.00 N ATOM 197 CA GLY A 17 10.365 2.390 0.706 1.00 0.00 C ATOM 198 C GLY A 17 11.853 2.716 0.732 1.00 0.00 C ATOM 199 O GLY A 17 12.622 2.204 -0.077 1.00 0.00 O ATOM 0 H GLY A 17 9.168 1.328 -0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.792 3.260 1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.151 1.590 1.415 1.00 0.00 H new HETATM 203 N DBU A 18 12.257 3.572 1.661 1.00 0.00 N HETATM 204 CA DBU A 18 13.629 3.890 1.702 1.00 0.00 C HETATM 205 CB DBU A 18 14.703 3.112 2.160 1.00 0.00 C HETATM 206 CG DBU A 18 14.615 1.715 2.730 1.00 0.00 C HETATM 207 C DBU A 18 13.874 5.275 1.152 1.00 0.00 C HETATM 208 O DBU A 18 14.127 6.221 1.897 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.982 1.723 3.617 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.187 1.044 1.985 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.613 1.368 2.999 1.00 0.00 H new HETATM 0 HB DBU A 18 15.696 3.558 2.099 1.00 0.00 H new ATOM 214 N CYS A 19 13.803 5.397 -0.171 1.00 0.00 N ATOM 215 CA CYS A 19 14.026 6.684 -0.820 1.00 0.00 C ATOM 216 C CYS A 19 13.008 6.925 -1.932 1.00 0.00 C ATOM 217 O CYS A 19 13.218 7.771 -2.802 1.00 0.00 O ATOM 218 CB CYS A 19 15.440 6.730 -1.404 1.00 0.00 C ATOM 219 SG CYS A 19 15.441 6.001 -3.055 1.00 0.00 S ATOM 0 H CYS A 19 13.595 4.628 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 19 13.909 7.467 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.791 7.761 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.129 6.188 -0.756 1.00 0.00 H new ATOM 224 N CYS A 20 11.905 6.182 -1.902 1.00 0.00 N ATOM 225 CA CYS A 20 10.871 6.340 -2.919 1.00 0.00 C ATOM 226 C CYS A 20 10.270 7.739 -2.856 1.00 0.00 C ATOM 227 O CYS A 20 10.080 8.231 -1.756 1.00 0.00 O ATOM 228 CB CYS A 20 9.762 5.304 -2.721 1.00 0.00 C ATOM 229 SG CYS A 20 9.545 4.364 -4.253 1.00 0.00 S ATOM 230 OXT CYS A 20 10.008 8.298 -3.908 1.00 0.00 O ATOM 0 H CYS A 20 11.706 5.474 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 20 11.332 6.191 -3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.017 4.632 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.830 5.799 -2.449 1.00 0.00 H new TER 235 CYS A 20