USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.056 3.052 4.886 1.00 0.00 N ATOM 42 CA PRO A 3 27.571 1.818 4.261 1.00 0.00 C ATOM 43 C PRO A 3 26.222 2.009 3.561 1.00 0.00 C ATOM 44 O PRO A 3 25.260 2.476 4.173 1.00 0.00 O ATOM 45 CB PRO A 3 27.418 0.831 5.424 1.00 0.00 C ATOM 46 CG PRO A 3 28.175 1.394 6.587 1.00 0.00 C ATOM 47 CD PRO A 3 28.559 2.816 6.270 1.00 0.00 C ATOM 0 HA PRO A 3 28.260 1.476 3.489 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.367 0.697 5.678 1.00 0.00 H new ATOM 0 HB3 PRO A 3 27.808 -0.149 5.150 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.563 1.360 7.488 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.065 0.797 6.783 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.110 3.513 6.977 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.639 2.955 6.327 1.00 0.00 H new ATOM 55 N PRO A 4 26.133 1.654 2.261 1.00 0.00 N ATOM 56 CA PRO A 4 24.897 1.798 1.485 1.00 0.00 C ATOM 57 C PRO A 4 23.907 0.659 1.732 1.00 0.00 C ATOM 58 O PRO A 4 24.290 -0.425 2.179 1.00 0.00 O ATOM 59 CB PRO A 4 25.396 1.774 0.042 1.00 0.00 C ATOM 60 CG PRO A 4 26.623 0.929 0.082 1.00 0.00 C ATOM 61 CD PRO A 4 27.258 1.154 1.432 1.00 0.00 C ATOM 0 HA PRO A 4 24.348 2.701 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.647 1.354 -0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.618 2.779 -0.317 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.374 -0.123 -0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.309 1.204 -0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.678 0.233 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.071 1.878 1.378 1.00 0.00 H new ATOM 69 N SER A 5 22.632 0.915 1.438 1.00 0.00 N ATOM 70 CA SER A 5 21.573 -0.076 1.646 1.00 0.00 C ATOM 71 C SER A 5 21.599 -1.159 0.565 1.00 0.00 C ATOM 72 O SER A 5 21.680 -2.350 0.873 1.00 0.00 O ATOM 73 CB SER A 5 20.198 0.605 1.666 1.00 0.00 C ATOM 74 OG SER A 5 19.158 -0.342 1.847 1.00 0.00 O ATOM 0 H SER A 5 22.306 1.802 1.054 1.00 0.00 H new ATOM 0 HA SER A 5 21.753 -0.552 2.610 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.166 1.342 2.469 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.043 1.145 0.732 1.00 0.00 H new ATOM 0 HG SER A 5 18.294 0.119 1.857 1.00 0.00 H new ATOM 80 N ASP A 6 21.524 -0.739 -0.702 1.00 0.00 N ATOM 81 CA ASP A 6 21.537 -1.671 -1.829 1.00 0.00 C ATOM 82 C ASP A 6 22.602 -2.753 -1.648 1.00 0.00 C ATOM 83 O ASP A 6 23.718 -2.473 -1.205 1.00 0.00 O ATOM 84 CB ASP A 6 21.775 -0.916 -3.140 1.00 0.00 C ATOM 85 CG ASP A 6 20.589 -0.058 -3.537 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.524 -0.182 -2.894 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.723 0.735 -4.493 1.00 0.00 O1- ATOM 0 H ASP A 6 21.454 0.242 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 6 20.563 -2.159 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.658 -0.285 -3.038 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.985 -1.631 -3.935 1.00 0.00 H new ATOM 105 N ALA A 8 24.230 -4.568 -3.935 1.00 0.00 N ATOM 106 CA ALA A 8 25.359 -4.418 -4.857 1.00 0.00 C ATOM 107 C ALA A 8 26.406 -3.458 -4.296 1.00 0.00 C ATOM 108 O ALA A 8 27.587 -3.801 -4.198 1.00 0.00 O ATOM 109 CB ALA A 8 24.872 -3.939 -6.219 1.00 0.00 C ATOM 0 HA ALA A 8 25.829 -5.394 -4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.722 -3.832 -6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 8 24.171 -4.665 -6.631 1.00 0.00 H new ATOM 0 HB3 ALA A 8 24.373 -2.976 -6.109 1.00 0.00 H new ATOM 115 N ALA A 9 25.963 -2.257 -3.917 1.00 0.00 N ATOM 116 CA ALA A 9 26.881 -1.188 -3.526 1.00 0.00 C ATOM 117 C ALA A 9 27.614 -1.533 -2.231 1.00 0.00 C ATOM 118 O ALA A 9 28.763 -1.135 -2.044 1.00 0.00 O ATOM 119 CB ALA A 9 26.134 0.129 -3.375 1.00 0.00 C ATOM 0 H ALA A 9 24.976 -2.002 -3.873 1.00 0.00 H new ATOM 0 HA ALA A 9 27.624 -1.082 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.833 0.913 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.667 0.393 -4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.365 0.026 -2.609 1.00 0.00 H new ATOM 125 N TYR A 10 26.945 -2.276 -1.340 1.00 0.00 N ATOM 126 CA TYR A 10 27.548 -2.689 -0.072 1.00 0.00 C ATOM 127 C TYR A 10 28.797 -3.549 -0.305 1.00 0.00 C ATOM 128 O TYR A 10 29.733 -3.514 0.493 1.00 0.00 O ATOM 129 CB TYR A 10 26.526 -3.451 0.781 1.00 0.00 C ATOM 130 CG TYR A 10 27.054 -3.871 2.136 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.191 -2.950 3.165 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.417 -5.190 2.385 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.672 -3.328 4.404 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.899 -5.576 3.621 1.00 0.00 C ATOM 135 CZ TYR A 10 28.023 -4.642 4.627 1.00 0.00 C ATOM 136 OH TYR A 10 28.503 -5.023 5.860 1.00 0.00 O ATOM 0 H TYR A 10 25.988 -2.602 -1.476 1.00 0.00 H new ATOM 0 HA TYR A 10 27.854 -1.790 0.464 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.646 -2.824 0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.202 -4.338 0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.917 -1.919 2.994 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.321 -5.925 1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.772 -2.598 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.177 -6.604 3.798 1.00 0.00 H new ATOM 0 HH TYR A 10 28.703 -5.982 5.851 1.00 0.00 H new ATOM 146 N ALA A 11 28.804 -4.310 -1.404 1.00 0.00 N ATOM 147 CA ALA A 11 29.930 -5.180 -1.733 1.00 0.00 C ATOM 148 C ALA A 11 31.139 -4.359 -2.175 1.00 0.00 C ATOM 149 O ALA A 11 32.229 -4.499 -1.615 1.00 0.00 O ATOM 150 CB ALA A 11 29.537 -6.174 -2.817 1.00 0.00 C ATOM 0 H ALA A 11 28.040 -4.339 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 11 30.204 -5.735 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.388 -6.814 -3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.707 -6.787 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.234 -5.633 -3.714 1.00 0.00 H new ATOM 156 N GLN A 12 30.937 -3.490 -3.171 1.00 0.00 N ATOM 157 CA GLN A 12 32.010 -2.631 -3.673 1.00 0.00 C ATOM 158 C GLN A 12 32.539 -1.734 -2.554 1.00 0.00 C ATOM 159 O GLN A 12 33.736 -1.445 -2.491 1.00 0.00 O ATOM 160 CB GLN A 12 31.513 -1.777 -4.843 1.00 0.00 C ATOM 161 CG GLN A 12 32.609 -1.386 -5.824 1.00 0.00 C ATOM 162 CD GLN A 12 33.171 -2.577 -6.582 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.447 -3.264 -7.304 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.466 -2.829 -6.421 1.00 0.00 N ATOM 0 H GLN A 12 30.042 -3.364 -3.643 1.00 0.00 H new ATOM 0 HA GLN A 12 32.821 -3.267 -4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.738 -2.325 -5.378 1.00 0.00 H new ATOM 0 HB3 GLN A 12 31.050 -0.872 -4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.212 -0.662 -6.536 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.416 -0.892 -5.283 1.00 0.00 H new ATOM 0 HE21 GLN A 12 35.030 -2.234 -5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.896 -3.617 -6.905 1.00 0.00 H new ATOM 173 N TRP A 13 31.634 -1.316 -1.663 1.00 0.00 N ATOM 174 CA TRP A 13 31.992 -0.473 -0.526 1.00 0.00 C ATOM 175 C TRP A 13 33.071 -1.156 0.316 1.00 0.00 C ATOM 176 O TRP A 13 34.082 -0.543 0.653 1.00 0.00 O ATOM 177 CB TRP A 13 30.743 -0.194 0.318 1.00 0.00 C ATOM 178 CG TRP A 13 30.990 0.626 1.546 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.217 1.970 1.609 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.022 0.148 2.894 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.394 2.354 2.917 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.279 1.253 3.724 1.00 0.00 C ATOM 183 CE3 TRP A 13 30.859 -1.110 3.476 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.376 1.138 5.108 1.00 0.00 C ATOM 185 CZ3 TRP A 13 30.958 -1.225 4.849 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.213 -0.107 5.652 1.00 0.00 C ATOM 0 H TRP A 13 30.643 -1.552 -1.711 1.00 0.00 H new ATOM 0 HA TRP A 13 32.391 0.474 -0.889 1.00 0.00 H new ATOM 0 HB2 TRP A 13 30.008 0.318 -0.303 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.302 -1.145 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.252 2.634 0.758 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.581 3.305 3.235 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.659 -1.977 2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.573 1.999 5.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 30.837 -2.194 5.311 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.283 -0.230 6.723 1.00 0.00 H new ATOM 197 N LEU A 14 32.851 -2.438 0.628 1.00 0.00 N ATOM 198 CA LEU A 14 33.810 -3.221 1.410 1.00 0.00 C ATOM 199 C LEU A 14 35.146 -3.341 0.675 1.00 0.00 C ATOM 200 O LEU A 14 36.212 -3.245 1.285 1.00 0.00 O ATOM 201 CB LEU A 14 33.263 -4.630 1.672 1.00 0.00 C ATOM 202 CG LEU A 14 32.049 -4.721 2.597 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.502 -6.139 2.599 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.412 -4.289 4.013 1.00 0.00 C ATOM 0 H LEU A 14 32.016 -2.954 0.350 1.00 0.00 H new ATOM 0 HA LEU A 14 33.965 -2.703 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.999 -5.079 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.064 -5.235 2.097 1.00 0.00 H new ATOM 0 HG LEU A 14 31.279 -4.045 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.637 -6.195 3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.203 -6.415 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.272 -6.826 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.532 -4.362 4.653 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.198 -4.937 4.401 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.766 -3.258 3.999 1.00 0.00 H new ATOM 216 N ALA A 15 35.071 -3.566 -0.640 1.00 0.00 N ATOM 217 CA ALA A 15 36.258 -3.720 -1.481 1.00 0.00 C ATOM 218 C ALA A 15 37.174 -2.494 -1.433 1.00 0.00 C ATOM 219 O ALA A 15 38.397 -2.628 -1.498 1.00 0.00 O ATOM 220 CB ALA A 15 35.844 -4.013 -2.918 1.00 0.00 C ATOM 0 H ALA A 15 34.190 -3.646 -1.148 1.00 0.00 H new ATOM 0 HA ALA A 15 36.829 -4.560 -1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.734 -4.126 -3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.261 -4.934 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.240 -3.189 -3.298 1.00 0.00 H new ATOM 226 N ASP A 16 36.583 -1.302 -1.331 1.00 0.00 N ATOM 227 CA ASP A 16 37.361 -0.061 -1.289 1.00 0.00 C ATOM 228 C ASP A 16 37.801 0.306 0.137 1.00 0.00 C ATOM 229 O ASP A 16 38.460 1.330 0.336 1.00 0.00 O ATOM 230 CB ASP A 16 36.558 1.090 -1.901 1.00 0.00 C ATOM 231 CG ASP A 16 37.326 1.821 -2.984 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.297 1.364 -4.145 1.00 0.00 O ATOM 233 OD2 ASP A 16 37.960 2.851 -2.669 1.00 0.00 O1- ATOM 0 H ASP A 16 35.573 -1.169 -1.276 1.00 0.00 H new ATOM 0 HA ASP A 16 38.264 -0.230 -1.876 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.630 0.700 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 16 36.283 1.795 -1.116 1.00 0.00 H new