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 130:sc= -2.05 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.372 7.686 -6.616 1.00 0.00 C HETATM 2 O ACE A 1 -3.315 7.546 -7.229 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.681 7.933 -7.362 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.386 7.133 -7.135 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.103 8.888 -7.049 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.490 7.955 -8.435 1.00 0.00 H new ATOM 7 N GLY A 2 -4.454 7.634 -5.291 1.00 0.00 N ATOM 8 CA GLY A 2 -3.270 7.401 -4.469 1.00 0.00 C ATOM 9 C GLY A 2 -3.466 6.177 -3.581 1.00 0.00 C ATOM 10 O GLY A 2 -4.590 5.856 -3.197 1.00 0.00 O ATOM 0 H GLY A 2 -5.321 7.749 -4.765 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.399 7.257 -5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.071 8.277 -3.852 1.00 0.00 H new ATOM 14 N CYS A 3 -2.372 5.493 -3.260 1.00 0.00 N ATOM 15 CA CYS A 3 -2.453 4.303 -2.424 1.00 0.00 C ATOM 16 C CYS A 3 -2.991 4.660 -1.030 1.00 0.00 C ATOM 17 O CYS A 3 -2.489 5.589 -0.400 1.00 0.00 O ATOM 18 CB CYS A 3 -1.071 3.667 -2.286 1.00 0.00 C ATOM 19 SG CYS A 3 -1.242 2.080 -1.449 1.00 0.00 S ATOM 0 H CYS A 3 -1.430 5.740 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.134 3.596 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.620 3.529 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.409 4.322 -1.720 1.00 0.00 H new ATOM 24 N PRO A 4 -3.996 3.965 -0.531 1.00 0.00 N ATOM 25 CA PRO A 4 -4.573 4.262 0.815 1.00 0.00 C ATOM 26 C PRO A 4 -3.623 3.887 1.952 1.00 0.00 C ATOM 27 O PRO A 4 -3.755 4.382 3.071 1.00 0.00 O ATOM 28 CB PRO A 4 -5.851 3.424 0.860 1.00 0.00 C ATOM 29 CG PRO A 4 -5.607 2.288 -0.074 1.00 0.00 C ATOM 30 CD PRO A 4 -4.689 2.826 -1.169 1.00 0.00 C ATOM 0 HA PRO A 4 -4.758 5.328 0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.052 3.067 1.870 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.717 4.009 0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.143 1.450 0.446 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.543 1.923 -0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.982 2.067 -1.505 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.256 3.144 -2.044 1.00 0.00 H new ATOM 38 N CYS A 5 -2.669 3.008 1.657 1.00 0.00 N ATOM 39 CA CYS A 5 -1.702 2.572 2.661 1.00 0.00 C ATOM 40 C CYS A 5 -0.566 3.580 2.809 1.00 0.00 C ATOM 41 O CYS A 5 0.046 3.987 1.823 1.00 0.00 O ATOM 42 CB CYS A 5 -1.112 1.219 2.270 1.00 0.00 C ATOM 43 SG CYS A 5 -2.071 -0.114 3.024 1.00 0.00 S ATOM 0 H CYS A 5 -2.545 2.586 0.737 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.229 2.490 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.115 1.112 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.073 1.159 2.594 1.00 0.00 H new ATOM 48 N ILE A 6 -0.288 3.976 4.047 1.00 0.00 N ATOM 49 CA ILE A 6 0.784 4.925 4.305 1.00 0.00 C ATOM 50 C ILE A 6 2.124 4.343 3.864 1.00 0.00 C ATOM 51 O ILE A 6 2.917 5.014 3.203 1.00 0.00 O ATOM 52 CB ILE A 6 0.830 5.260 5.795 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.438 6.024 6.176 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.053 6.132 6.086 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.528 6.138 7.698 1.00 0.00 C ATOM 0 H ILE A 6 -0.786 3.657 4.878 1.00 0.00 H new ATOM 0 HA ILE A 6 0.593 5.835 3.736 1.00 0.00 H new ATOM 0 HB ILE A 6 0.895 4.339 6.375 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.426 7.017 5.727 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.316 5.509 5.787 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.085 6.371 7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.959 5.593 5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.988 7.054 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.432 6.683 7.969 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.560 5.141 8.136 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.344 6.672 8.075 1.00 0.00 H new ATOM 67 N TRP A 7 2.368 3.088 4.233 1.00 0.00 N ATOM 68 CA TRP A 7 3.614 2.421 3.871 1.00 0.00 C ATOM 69 C TRP A 7 3.355 1.357 2.797 1.00 0.00 C ATOM 70 O TRP A 7 2.727 0.339 3.079 1.00 0.00 O ATOM 71 CB TRP A 7 4.231 1.768 5.109 1.00 0.00 C ATOM 72 CG TRP A 7 4.570 2.836 6.100 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.731 3.319 7.047 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.822 3.566 6.251 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.390 4.302 7.765 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.680 4.489 7.313 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.053 3.517 5.575 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.725 5.336 7.690 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.106 4.365 5.951 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.942 5.274 7.008 1.00 0.00 C ATOM 0 H TRP A 7 1.724 2.516 4.779 1.00 0.00 H new ATOM 0 HA TRP A 7 4.306 3.162 3.472 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.533 1.055 5.547 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.126 1.210 4.835 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.716 2.991 7.214 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.972 4.825 8.535 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.190 2.822 4.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.593 6.034 8.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.048 4.318 5.424 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.756 5.924 7.293 1.00 0.00 H new ATOM 91 N PRO A 8 3.802 1.564 1.577 1.00 0.00 N ATOM 92 CA PRO A 8 3.571 0.585 0.475 1.00 0.00 C ATOM 93 C PRO A 8 4.316 -0.730 0.683 1.00 0.00 C ATOM 94 O PRO A 8 3.928 -1.761 0.132 1.00 0.00 O ATOM 95 CB PRO A 8 4.061 1.324 -0.777 1.00 0.00 C ATOM 96 CG PRO A 8 5.059 2.306 -0.278 1.00 0.00 C ATOM 97 CD PRO A 8 4.573 2.730 1.102 1.00 0.00 C ATOM 0 HA PRO A 8 2.525 0.285 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.509 0.634 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.238 1.823 -1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.052 1.860 -0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.132 3.163 -0.947 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.406 2.957 1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.953 3.625 1.050 1.00 0.00 H new ATOM 105 N GLU A 9 5.381 -0.698 1.477 1.00 0.00 N ATOM 106 CA GLU A 9 6.151 -1.905 1.738 1.00 0.00 C ATOM 107 C GLU A 9 5.365 -2.860 2.639 1.00 0.00 C ATOM 108 O GLU A 9 5.642 -4.059 2.675 1.00 0.00 O ATOM 109 CB GLU A 9 7.485 -1.544 2.397 1.00 0.00 C ATOM 110 CG GLU A 9 7.245 -1.087 3.836 1.00 0.00 C ATOM 111 CD GLU A 9 8.542 -0.552 4.434 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.528 -0.515 3.718 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.528 -0.189 5.598 1.00 0.00 O ATOM 0 H GLU A 9 5.726 0.140 1.945 1.00 0.00 H new ATOM 0 HA GLU A 9 6.345 -2.404 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.152 -2.406 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.978 -0.753 1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.478 -0.313 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.875 -1.920 4.434 1.00 0.00 H new ATOM 120 N LEU A 10 4.388 -2.321 3.370 1.00 0.00 N ATOM 121 CA LEU A 10 3.574 -3.138 4.269 1.00 0.00 C ATOM 122 C LEU A 10 2.224 -3.484 3.630 1.00 0.00 C ATOM 123 O LEU A 10 1.420 -4.207 4.221 1.00 0.00 O ATOM 124 CB LEU A 10 3.338 -2.380 5.579 1.00 0.00 C ATOM 125 CG LEU A 10 4.685 -1.963 6.181 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.451 -1.179 7.470 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.525 -3.207 6.488 1.00 0.00 C ATOM 0 H LEU A 10 4.143 -1.331 3.357 1.00 0.00 H new ATOM 0 HA LEU A 10 4.110 -4.066 4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.722 -1.500 5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.793 -3.010 6.282 1.00 0.00 H new ATOM 0 HG LEU A 10 5.216 -1.336 5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.410 -0.884 7.896 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.861 -0.289 7.252 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.914 -1.804 8.184 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.481 -2.904 6.915 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.993 -3.839 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.699 -3.764 5.568 1.00 0.00 H new ATOM 139 N CYS A 11 1.982 -2.973 2.421 1.00 0.00 N ATOM 140 CA CYS A 11 0.731 -3.242 1.717 1.00 0.00 C ATOM 141 C CYS A 11 1.008 -3.730 0.299 1.00 0.00 C ATOM 142 O CYS A 11 0.701 -3.051 -0.681 1.00 0.00 O ATOM 143 CB CYS A 11 -0.125 -1.977 1.667 1.00 0.00 C ATOM 144 SG CYS A 11 -0.691 -1.558 3.332 1.00 0.00 S ATOM 0 H CYS A 11 2.633 -2.374 1.913 1.00 0.00 H new ATOM 0 HA CYS A 11 0.193 -4.021 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.453 -1.152 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.981 -2.131 1.010 1.00 0.00 H new ATOM 149 N PRO A 12 1.573 -4.898 0.185 1.00 0.00 N ATOM 150 CA PRO A 12 1.901 -5.522 -1.130 1.00 0.00 C ATOM 151 C PRO A 12 0.642 -5.927 -1.895 1.00 0.00 C ATOM 152 O PRO A 12 0.663 -6.078 -3.116 1.00 0.00 O ATOM 153 CB PRO A 12 2.734 -6.747 -0.747 1.00 0.00 C ATOM 154 CG PRO A 12 2.302 -7.089 0.637 1.00 0.00 C ATOM 155 CD PRO A 12 1.954 -5.763 1.309 1.00 0.00 C ATOM 0 HA PRO A 12 2.428 -4.839 -1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.556 -7.576 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.801 -6.526 -0.784 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.441 -7.757 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.096 -7.604 1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.138 -5.877 2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.803 -5.356 1.858 1.00 0.00 H new ATOM 163 N TRP A 13 -0.449 -6.100 -1.158 1.00 0.00 N ATOM 164 CA TRP A 13 -1.728 -6.486 -1.755 1.00 0.00 C ATOM 165 C TRP A 13 -2.422 -5.294 -2.417 1.00 0.00 C ATOM 166 O TRP A 13 -3.517 -5.436 -2.963 1.00 0.00 O ATOM 167 CB TRP A 13 -2.652 -7.111 -0.699 1.00 0.00 C ATOM 168 CG TRP A 13 -2.620 -6.302 0.560 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.334 -5.178 0.785 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.850 -6.546 1.774 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.036 -4.703 2.049 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.130 -5.516 2.701 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.940 -7.551 2.153 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.529 -5.481 3.962 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.335 -7.521 3.421 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.628 -6.487 4.322 1.00 0.00 C ATOM 0 H TRP A 13 -0.476 -5.980 -0.145 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.517 -7.226 -2.527 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.671 -7.162 -1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.339 -8.134 -0.491 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.025 -4.724 0.091 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.437 -3.855 2.451 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.705 -8.350 1.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.759 -4.683 4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.359 -8.299 3.703 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.157 -6.468 5.294 1.00 0.00 H new ATOM 187 N ILE A 14 -1.785 -4.125 -2.379 1.00 0.00 N ATOM 188 CA ILE A 14 -2.363 -2.933 -2.994 1.00 0.00 C ATOM 189 C ILE A 14 -1.592 -2.588 -4.265 1.00 0.00 C ATOM 190 O ILE A 14 -0.390 -2.331 -4.220 1.00 0.00 O ATOM 191 CB ILE A 14 -2.281 -1.753 -2.024 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.927 -2.120 -0.683 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.001 -0.544 -2.625 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.425 -2.395 -0.856 1.00 0.00 C ATOM 0 H ILE A 14 -0.879 -3.979 -1.934 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.407 -3.131 -3.237 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.232 -1.508 -1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.437 -3.000 -0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.782 -1.308 0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.942 0.296 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.528 -0.271 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.047 -0.795 -2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.861 -2.653 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.915 -1.505 -1.249 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.565 -3.223 -1.551 1.00 0.00 H new ATOM 206 N ARG A 15 -2.292 -2.581 -5.395 1.00 0.00 N ATOM 207 CA ARG A 15 -1.660 -2.269 -6.673 1.00 0.00 C ATOM 208 C ARG A 15 -1.147 -0.831 -6.688 1.00 0.00 C ATOM 209 O ARG A 15 -0.140 -0.525 -7.329 1.00 0.00 O ATOM 210 CB ARG A 15 -2.676 -2.468 -7.802 1.00 0.00 C ATOM 211 CG ARG A 15 -3.783 -1.417 -7.688 1.00 0.00 C ATOM 212 CD ARG A 15 -4.842 -1.664 -8.759 1.00 0.00 C ATOM 213 NE ARG A 15 -4.265 -1.493 -10.086 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.959 -1.762 -11.195 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.196 -2.192 -11.123 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.400 -1.593 -12.362 1.00 0.00 N ATOM 0 H ARG A 15 -3.290 -2.786 -5.453 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.811 -2.937 -6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.181 -2.385 -8.769 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.104 -3.469 -7.747 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.237 -1.459 -6.698 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.362 -0.418 -7.803 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.245 -2.672 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.674 -0.973 -8.624 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.305 -1.159 -10.170 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.638 -2.324 -10.213 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.716 -2.394 -11.977 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.439 -1.257 -12.423 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.924 -1.797 -13.213 1.00 0.00 H new ATOM 230 N SER A 16 -1.846 0.047 -5.978 1.00 0.00 N ATOM 231 CA SER A 16 -1.456 1.450 -5.915 1.00 0.00 C ATOM 232 C SER A 16 -0.091 1.608 -5.244 1.00 0.00 C ATOM 233 O SER A 16 0.752 2.377 -5.700 1.00 0.00 O ATOM 234 CB SER A 16 -2.506 2.251 -5.147 1.00 0.00 C ATOM 235 OG SER A 16 -2.120 3.617 -5.122 1.00 0.00 O ATOM 0 H SER A 16 -2.681 -0.186 -5.441 1.00 0.00 H new ATOM 0 HA SER A 16 -1.385 1.830 -6.934 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.482 2.144 -5.621 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.602 1.868 -4.131 1.00 0.00 H new ATOM 0 HG SER A 16 -2.873 4.175 -5.407 1.00 0.00 H new ATOM 241 N CYS A 17 0.108 0.876 -4.151 1.00 0.00 N ATOM 242 CA CYS A 17 1.365 0.935 -3.410 1.00 0.00 C ATOM 243 C CYS A 17 2.452 0.156 -4.139 1.00 0.00 C ATOM 244 O CYS A 17 3.630 0.509 -4.067 1.00 0.00 O ATOM 245 CB CYS A 17 1.161 0.347 -2.014 1.00 0.00 C ATOM 246 SG CYS A 17 0.636 1.652 -0.874 1.00 0.00 S ATOM 0 H CYS A 17 -0.583 0.236 -3.759 1.00 0.00 H new ATOM 0 HA CYS A 17 1.677 1.976 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.411 -0.443 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.087 -0.107 -1.661 1.00 0.00 H new HETATM 251 N NH2 A 18 2.126 -0.892 -4.845 1.00 0.00 N TER 254 NH2 A 18