USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.363 9.106 -5.678 1.00 0.00 C HETATM 2 O ACE A 1 -3.361 9.476 -6.287 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.729 9.712 -5.980 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.410 8.928 -6.310 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.126 10.182 -5.080 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.629 10.460 -6.766 1.00 0.00 H new ATOM 7 N GLY A 2 -4.332 8.171 -4.732 1.00 0.00 N ATOM 8 CA GLY A 2 -3.082 7.521 -4.357 1.00 0.00 C ATOM 9 C GLY A 2 -3.339 6.282 -3.508 1.00 0.00 C ATOM 10 O GLY A 2 -4.483 5.990 -3.149 1.00 0.00 O ATOM 0 H GLY A 2 -5.151 7.849 -4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.530 7.242 -5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.457 8.221 -3.803 1.00 0.00 H new ATOM 14 N CYS A 3 -2.269 5.550 -3.200 1.00 0.00 N ATOM 15 CA CYS A 3 -2.390 4.339 -2.411 1.00 0.00 C ATOM 16 C CYS A 3 -2.951 4.652 -1.018 1.00 0.00 C ATOM 17 O CYS A 3 -2.457 5.545 -0.329 1.00 0.00 O ATOM 18 CB CYS A 3 -1.032 3.660 -2.269 1.00 0.00 C ATOM 19 SG CYS A 3 -1.243 2.056 -1.467 1.00 0.00 S ATOM 0 H CYS A 3 -1.317 5.778 -3.486 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.077 3.668 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.574 3.531 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.360 4.286 -1.683 1.00 0.00 H new ATOM 24 N PRO A 4 -3.969 3.943 -0.582 1.00 0.00 N ATOM 25 CA PRO A 4 -4.593 4.165 0.758 1.00 0.00 C ATOM 26 C PRO A 4 -3.642 3.815 1.900 1.00 0.00 C ATOM 27 O PRO A 4 -3.776 4.330 3.011 1.00 0.00 O ATOM 28 CB PRO A 4 -5.815 3.240 0.756 1.00 0.00 C ATOM 29 CG PRO A 4 -5.543 2.208 -0.283 1.00 0.00 C ATOM 30 CD PRO A 4 -4.636 2.853 -1.311 1.00 0.00 C ATOM 0 HA PRO A 4 -4.852 5.212 0.918 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.959 2.781 1.734 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.725 3.795 0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.067 1.332 0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.471 1.869 -0.744 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.913 2.139 -1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.205 3.233 -2.160 1.00 0.00 H new ATOM 38 N CYS A 5 -2.690 2.940 1.615 1.00 0.00 N ATOM 39 CA CYS A 5 -1.718 2.530 2.621 1.00 0.00 C ATOM 40 C CYS A 5 -0.582 3.541 2.730 1.00 0.00 C ATOM 41 O CYS A 5 0.029 3.915 1.729 1.00 0.00 O ATOM 42 CB CYS A 5 -1.146 1.160 2.264 1.00 0.00 C ATOM 43 SG CYS A 5 -2.066 -0.137 3.128 1.00 0.00 S ATOM 0 H CYS A 5 -2.568 2.502 0.702 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.229 2.477 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.203 1.002 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.092 1.114 2.538 1.00 0.00 H new ATOM 48 N ILE A 6 -0.294 3.970 3.957 1.00 0.00 N ATOM 49 CA ILE A 6 0.776 4.930 4.185 1.00 0.00 C ATOM 50 C ILE A 6 2.115 4.329 3.774 1.00 0.00 C ATOM 51 O ILE A 6 2.919 4.980 3.102 1.00 0.00 O ATOM 52 CB ILE A 6 0.825 5.318 5.666 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.438 6.100 6.026 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.054 6.194 5.926 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.519 6.278 7.546 1.00 0.00 C ATOM 0 H ILE A 6 -0.784 3.669 4.800 1.00 0.00 H new ATOM 0 HA ILE A 6 0.581 5.819 3.585 1.00 0.00 H new ATOM 0 HB ILE A 6 0.886 4.417 6.276 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.427 7.074 5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.320 5.572 5.664 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.088 6.470 6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.957 5.641 5.666 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.993 7.096 5.317 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.420 6.836 7.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.551 5.300 8.026 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.357 6.825 7.895 1.00 0.00 H new ATOM 67 N TRP A 7 2.344 3.078 4.176 1.00 0.00 N ATOM 68 CA TRP A 7 3.586 2.401 3.838 1.00 0.00 C ATOM 69 C TRP A 7 3.326 1.324 2.773 1.00 0.00 C ATOM 70 O TRP A 7 2.683 0.312 3.049 1.00 0.00 O ATOM 71 CB TRP A 7 4.191 1.753 5.078 1.00 0.00 C ATOM 72 CG TRP A 7 4.439 2.811 6.100 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.547 3.217 7.025 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.638 3.617 6.305 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.120 4.211 7.795 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.410 4.493 7.393 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.893 3.664 5.668 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.385 5.391 7.827 1.00 0.00 C ATOM 79 CZ3 TRP A 7 7.877 4.568 6.103 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.625 5.426 7.183 1.00 0.00 C ATOM 0 H TRP A 7 1.691 2.523 4.729 1.00 0.00 H new ATOM 0 HA TRP A 7 4.285 3.138 3.444 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.516 0.995 5.475 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.123 1.248 4.824 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.546 2.828 7.145 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.647 4.680 8.567 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.100 3.002 4.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.183 6.055 8.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.833 4.602 5.602 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.388 6.113 7.517 1.00 0.00 H new ATOM 91 N PRO A 8 3.795 1.517 1.563 1.00 0.00 N ATOM 92 CA PRO A 8 3.582 0.541 0.453 1.00 0.00 C ATOM 93 C PRO A 8 4.327 -0.768 0.673 1.00 0.00 C ATOM 94 O PRO A 8 3.948 -1.804 0.128 1.00 0.00 O ATOM 95 CB PRO A 8 4.093 1.290 -0.788 1.00 0.00 C ATOM 96 CG PRO A 8 5.060 2.296 -0.269 1.00 0.00 C ATOM 97 CD PRO A 8 4.577 2.678 1.116 1.00 0.00 C ATOM 0 HA PRO A 8 2.539 0.237 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.574 0.608 -1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.274 1.771 -1.322 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.067 1.882 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.100 3.169 -0.921 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.412 2.877 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.968 3.581 1.089 1.00 0.00 H new ATOM 105 N GLU A 9 5.377 -0.713 1.478 1.00 0.00 N ATOM 106 CA GLU A 9 6.162 -1.899 1.774 1.00 0.00 C ATOM 107 C GLU A 9 5.390 -2.845 2.697 1.00 0.00 C ATOM 108 O GLU A 9 5.711 -4.030 2.783 1.00 0.00 O ATOM 109 CB GLU A 9 7.482 -1.493 2.429 1.00 0.00 C ATOM 110 CG GLU A 9 7.213 -0.977 3.841 1.00 0.00 C ATOM 111 CD GLU A 9 8.478 -0.350 4.417 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.480 -0.335 3.720 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.426 0.105 5.548 1.00 0.00 O ATOM 0 H GLU A 9 5.704 0.138 1.936 1.00 0.00 H new ATOM 0 HA GLU A 9 6.366 -2.422 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.160 -2.346 2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.972 -0.721 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.409 -0.241 3.821 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.880 -1.796 4.479 1.00 0.00 H new ATOM 120 N LEU A 10 4.381 -2.313 3.386 1.00 0.00 N ATOM 121 CA LEU A 10 3.578 -3.121 4.293 1.00 0.00 C ATOM 122 C LEU A 10 2.235 -3.483 3.658 1.00 0.00 C ATOM 123 O LEU A 10 1.444 -4.215 4.249 1.00 0.00 O ATOM 124 CB LEU A 10 3.336 -2.353 5.595 1.00 0.00 C ATOM 125 CG LEU A 10 4.675 -1.929 6.203 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.433 -1.138 7.486 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.516 -3.169 6.520 1.00 0.00 C ATOM 0 H LEU A 10 4.104 -1.333 3.332 1.00 0.00 H new ATOM 0 HA LEU A 10 4.122 -4.041 4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.720 -1.475 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.788 -2.978 6.300 1.00 0.00 H new ATOM 0 HG LEU A 10 5.208 -1.303 5.487 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.389 -0.839 7.915 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.843 -0.250 7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.894 -1.760 8.201 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.468 -2.862 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.981 -3.799 7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.698 -3.729 5.603 1.00 0.00 H new ATOM 139 N CYS A 11 1.984 -2.967 2.453 1.00 0.00 N ATOM 140 CA CYS A 11 0.738 -3.245 1.755 1.00 0.00 C ATOM 141 C CYS A 11 1.012 -3.712 0.328 1.00 0.00 C ATOM 142 O CYS A 11 0.698 -3.017 -0.637 1.00 0.00 O ATOM 143 CB CYS A 11 -0.129 -1.986 1.727 1.00 0.00 C ATOM 144 SG CYS A 11 -0.691 -1.590 3.402 1.00 0.00 S ATOM 0 H CYS A 11 2.627 -2.358 1.947 1.00 0.00 H new ATOM 0 HA CYS A 11 0.213 -4.039 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.440 -1.151 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.987 -2.139 1.072 1.00 0.00 H new ATOM 149 N PRO A 12 1.583 -4.877 0.189 1.00 0.00 N ATOM 150 CA PRO A 12 1.912 -5.471 -1.141 1.00 0.00 C ATOM 151 C PRO A 12 0.666 -5.895 -1.914 1.00 0.00 C ATOM 152 O PRO A 12 0.699 -6.064 -3.131 1.00 0.00 O ATOM 153 CB PRO A 12 2.782 -6.676 -0.797 1.00 0.00 C ATOM 154 CG PRO A 12 2.398 -7.052 0.592 1.00 0.00 C ATOM 155 CD PRO A 12 1.979 -5.759 1.290 1.00 0.00 C ATOM 0 HA PRO A 12 2.411 -4.754 -1.793 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.607 -7.499 -1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.841 -6.427 -0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.580 -7.773 0.587 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.233 -7.521 1.112 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.155 -5.928 1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.799 -5.333 1.868 1.00 0.00 H new ATOM 163 N TRP A 13 -0.432 -6.064 -1.193 1.00 0.00 N ATOM 164 CA TRP A 13 -1.693 -6.460 -1.815 1.00 0.00 C ATOM 165 C TRP A 13 -2.404 -5.255 -2.437 1.00 0.00 C ATOM 166 O TRP A 13 -3.506 -5.386 -2.973 1.00 0.00 O ATOM 167 CB TRP A 13 -2.613 -7.141 -0.787 1.00 0.00 C ATOM 168 CG TRP A 13 -2.599 -6.372 0.493 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.336 -5.271 0.744 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.824 -6.632 1.698 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.052 -4.825 2.023 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.130 -5.634 2.652 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.892 -7.625 2.049 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.534 -5.622 3.912 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.291 -7.616 3.318 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.611 -6.617 4.248 1.00 0.00 C ATOM 0 H TRP A 13 -0.479 -5.935 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.463 -7.171 -2.609 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.629 -7.198 -1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.282 -8.164 -0.611 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.034 -4.812 0.059 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.473 -3.999 2.448 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.637 -8.398 1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.784 -4.849 4.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.422 -8.384 3.579 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.145 -6.616 5.222 1.00 0.00 H new ATOM 187 N ILE A 14 -1.767 -4.084 -2.377 1.00 0.00 N ATOM 188 CA ILE A 14 -2.353 -2.881 -2.948 1.00 0.00 C ATOM 189 C ILE A 14 -1.598 -2.488 -4.210 1.00 0.00 C ATOM 190 O ILE A 14 -0.421 -2.125 -4.152 1.00 0.00 O ATOM 191 CB ILE A 14 -2.281 -1.741 -1.928 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.951 -2.163 -0.619 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.990 -0.513 -2.487 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.460 -2.361 -0.829 1.00 0.00 C ATOM 0 H ILE A 14 -0.854 -3.948 -1.942 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.395 -3.075 -3.201 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.235 -1.505 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.503 -3.088 -0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.780 -1.405 0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.939 0.299 -1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.505 -0.203 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.034 -0.755 -2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.922 -2.661 0.112 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.906 -1.427 -1.170 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.625 -3.136 -1.578 1.00 0.00 H new ATOM 206 N ARG A 15 -2.286 -2.561 -5.345 1.00 0.00 N ATOM 207 CA ARG A 15 -1.677 -2.224 -6.624 1.00 0.00 C ATOM 208 C ARG A 15 -1.182 -0.782 -6.624 1.00 0.00 C ATOM 209 O ARG A 15 -0.176 -0.460 -7.257 1.00 0.00 O ATOM 210 CB ARG A 15 -2.693 -2.420 -7.748 1.00 0.00 C ATOM 211 CG ARG A 15 -3.831 -1.413 -7.587 1.00 0.00 C ATOM 212 CD ARG A 15 -4.934 -1.721 -8.595 1.00 0.00 C ATOM 213 NE ARG A 15 -5.589 -2.976 -8.257 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.545 -3.490 -9.034 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.917 -2.873 -10.129 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.120 -4.615 -8.702 1.00 0.00 N ATOM 0 H ARG A 15 -3.263 -2.850 -5.404 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.824 -2.883 -6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.210 -2.288 -8.716 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.086 -3.436 -7.724 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.228 -1.457 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.458 -0.400 -7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.665 -0.912 -8.604 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.513 -1.781 -9.599 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.312 -3.472 -7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.475 -1.993 -10.394 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.648 -3.273 -10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.838 -5.100 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.851 -5.009 -9.295 1.00 0.00 H new ATOM 230 N SER A 16 -1.890 0.077 -5.907 1.00 0.00 N ATOM 231 CA SER A 16 -1.511 1.484 -5.823 1.00 0.00 C ATOM 232 C SER A 16 -0.152 1.636 -5.145 1.00 0.00 C ATOM 233 O SER A 16 0.653 2.484 -5.530 1.00 0.00 O ATOM 234 CB SER A 16 -2.567 2.266 -5.046 1.00 0.00 C ATOM 235 OG SER A 16 -3.787 2.266 -5.777 1.00 0.00 O ATOM 0 H SER A 16 -2.726 -0.171 -5.377 1.00 0.00 H new ATOM 0 HA SER A 16 -1.442 1.882 -6.835 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.718 1.817 -4.064 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.229 3.289 -4.880 1.00 0.00 H new ATOM 0 HG SER A 16 -4.467 2.766 -5.279 1.00 0.00 H new ATOM 241 N CYS A 17 0.092 0.815 -4.127 1.00 0.00 N ATOM 242 CA CYS A 17 1.356 0.868 -3.393 1.00 0.00 C ATOM 243 C CYS A 17 2.437 0.088 -4.131 1.00 0.00 C ATOM 244 O CYS A 17 3.623 0.374 -3.984 1.00 0.00 O ATOM 245 CB CYS A 17 1.162 0.288 -1.995 1.00 0.00 C ATOM 246 SG CYS A 17 0.623 1.595 -0.863 1.00 0.00 S ATOM 0 H CYS A 17 -0.563 0.109 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 17 1.672 1.908 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.422 -0.512 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.094 -0.152 -1.641 1.00 0.00 H new HETATM 251 N NH2 A 18 2.094 -0.889 -4.926 1.00 0.00 N TER 254 NH2 A 18