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= -0.174 X(o=-0.17,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.485 2.276 5.082 1.00 0.00 N ATOM 42 CA PRO A 3 27.900 1.062 4.501 1.00 0.00 C ATOM 43 C PRO A 3 26.442 1.264 4.083 1.00 0.00 C ATOM 44 O PRO A 3 25.582 1.534 4.926 1.00 0.00 O ATOM 45 CB PRO A 3 27.975 0.030 5.630 1.00 0.00 C ATOM 46 CG PRO A 3 29.005 0.533 6.584 1.00 0.00 C ATOM 47 CD PRO A 3 29.120 2.022 6.387 1.00 0.00 C ATOM 0 HA PRO A 3 28.431 0.762 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.009 -0.080 6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.249 -0.952 5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.720 0.304 7.611 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.964 0.048 6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.617 2.567 7.185 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.162 2.343 6.390 1.00 0.00 H new ATOM 55 N PRO A 4 26.140 1.139 2.776 1.00 0.00 N ATOM 56 CA PRO A 4 24.780 1.309 2.262 1.00 0.00 C ATOM 57 C PRO A 4 23.921 0.060 2.458 1.00 0.00 C ATOM 58 O PRO A 4 24.432 -1.061 2.466 1.00 0.00 O ATOM 59 CB PRO A 4 25.007 1.581 0.778 1.00 0.00 C ATOM 60 CG PRO A 4 26.268 0.855 0.449 1.00 0.00 C ATOM 61 CD PRO A 4 27.130 0.905 1.686 1.00 0.00 C ATOM 0 HA PRO A 4 24.239 2.101 2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.173 1.219 0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.102 2.649 0.581 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.058 -0.176 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.775 1.322 -0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.679 -0.025 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.867 1.706 1.632 1.00 0.00 H new ATOM 69 N SER A 5 22.614 0.264 2.620 1.00 0.00 N ATOM 70 CA SER A 5 21.672 -0.843 2.788 1.00 0.00 C ATOM 71 C SER A 5 21.604 -1.719 1.534 1.00 0.00 C ATOM 72 O SER A 5 21.813 -2.932 1.605 1.00 0.00 O ATOM 73 CB SER A 5 20.276 -0.311 3.125 1.00 0.00 C ATOM 74 OG SER A 5 20.258 0.311 4.399 1.00 0.00 O ATOM 0 H SER A 5 22.182 1.188 2.639 1.00 0.00 H new ATOM 0 HA SER A 5 22.033 -1.458 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.963 0.404 2.364 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.558 -1.131 3.107 1.00 0.00 H new ATOM 0 HG SER A 5 19.356 0.643 4.588 1.00 0.00 H new ATOM 80 N ASP A 6 21.307 -1.098 0.390 1.00 0.00 N ATOM 81 CA ASP A 6 21.214 -1.814 -0.883 1.00 0.00 C ATOM 82 C ASP A 6 22.361 -2.811 -1.043 1.00 0.00 C ATOM 83 O ASP A 6 23.513 -2.502 -0.735 1.00 0.00 O ATOM 84 CB ASP A 6 21.210 -0.827 -2.052 1.00 0.00 C ATOM 85 CG ASP A 6 20.994 -1.512 -3.387 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.848 -2.754 -3.403 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.969 -0.809 -4.419 1.00 0.00 O1- ATOM 0 H ASP A 6 21.126 -0.097 0.320 1.00 0.00 H new ATOM 0 HA ASP A 6 20.277 -2.371 -0.884 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.426 -0.086 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.157 -0.288 -2.072 1.00 0.00 H new ATOM 105 N ALA A 8 23.685 -4.066 -3.827 1.00 0.00 N ATOM 106 CA ALA A 8 24.615 -3.695 -4.895 1.00 0.00 C ATOM 107 C ALA A 8 25.738 -2.805 -4.364 1.00 0.00 C ATOM 108 O ALA A 8 26.919 -3.132 -4.502 1.00 0.00 O ATOM 109 CB ALA A 8 23.874 -2.998 -6.029 1.00 0.00 C ATOM 0 HA ALA A 8 25.065 -4.609 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.581 -2.729 -6.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.117 -3.669 -6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.393 -2.096 -5.649 1.00 0.00 H new ATOM 115 N ALA A 9 25.360 -1.684 -3.746 1.00 0.00 N ATOM 116 CA ALA A 9 26.330 -0.670 -3.339 1.00 0.00 C ATOM 117 C ALA A 9 27.225 -1.180 -2.210 1.00 0.00 C ATOM 118 O ALA A 9 28.377 -0.765 -2.093 1.00 0.00 O ATOM 119 CB ALA A 9 25.622 0.608 -2.915 1.00 0.00 C ATOM 0 H ALA A 9 24.392 -1.458 -3.518 1.00 0.00 H new ATOM 0 HA ALA A 9 26.963 -0.452 -4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.361 1.351 -2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.037 0.994 -3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.960 0.396 -2.076 1.00 0.00 H new ATOM 125 N TYR A 10 26.691 -2.086 -1.383 1.00 0.00 N ATOM 126 CA TYR A 10 27.441 -2.641 -0.255 1.00 0.00 C ATOM 127 C TYR A 10 28.703 -3.367 -0.736 1.00 0.00 C ATOM 128 O TYR A 10 29.726 -3.364 -0.051 1.00 0.00 O ATOM 129 CB TYR A 10 26.551 -3.591 0.560 1.00 0.00 C ATOM 130 CG TYR A 10 27.238 -4.195 1.766 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.434 -3.450 2.922 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.694 -5.508 1.748 1.00 0.00 C ATOM 133 CE1 TYR A 10 28.062 -3.996 4.025 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.322 -6.060 2.848 1.00 0.00 C ATOM 135 CZ TYR A 10 28.504 -5.300 3.983 1.00 0.00 C ATOM 136 OH TYR A 10 29.129 -5.847 5.081 1.00 0.00 O ATOM 0 H TYR A 10 25.742 -2.449 -1.475 1.00 0.00 H new ATOM 0 HA TYR A 10 27.752 -1.816 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.666 -3.048 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.206 -4.395 -0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 27.090 -2.427 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.555 -6.106 0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 10 28.206 -3.403 4.916 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.669 -7.082 2.818 1.00 0.00 H new ATOM 0 HH TYR A 10 29.378 -6.775 4.887 1.00 0.00 H new ATOM 146 N ALA A 11 28.623 -3.980 -1.924 1.00 0.00 N ATOM 147 CA ALA A 11 29.747 -4.724 -2.487 1.00 0.00 C ATOM 148 C ALA A 11 30.858 -3.776 -2.929 1.00 0.00 C ATOM 149 O ALA A 11 32.009 -3.923 -2.513 1.00 0.00 O ATOM 150 CB ALA A 11 29.282 -5.583 -3.655 1.00 0.00 C ATOM 0 H ALA A 11 27.789 -3.973 -2.511 1.00 0.00 H new ATOM 0 HA ALA A 11 30.147 -5.378 -1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.131 -6.131 -4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.527 -6.289 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.855 -4.945 -4.429 1.00 0.00 H new ATOM 156 N GLN A 12 30.502 -2.793 -3.762 1.00 0.00 N ATOM 157 CA GLN A 12 31.470 -1.807 -4.248 1.00 0.00 C ATOM 158 C GLN A 12 32.072 -1.032 -3.077 1.00 0.00 C ATOM 159 O GLN A 12 33.252 -0.671 -3.102 1.00 0.00 O ATOM 160 CB GLN A 12 30.806 -0.841 -5.232 1.00 0.00 C ATOM 161 CG GLN A 12 31.763 -0.269 -6.267 1.00 0.00 C ATOM 162 CD GLN A 12 32.283 -1.324 -7.227 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.511 -1.952 -7.953 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.597 -1.524 -7.239 1.00 0.00 N ATOM 0 H GLN A 12 29.553 -2.660 -4.112 1.00 0.00 H new ATOM 0 HA GLN A 12 32.269 -2.337 -4.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 29.996 -1.359 -5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.356 -0.020 -4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.256 0.513 -6.832 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.605 0.200 -5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.201 -0.982 -6.621 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.001 -2.219 -7.866 1.00 0.00 H new ATOM 173 N TRP A 13 31.256 -0.798 -2.044 1.00 0.00 N ATOM 174 CA TRP A 13 31.699 -0.089 -0.847 1.00 0.00 C ATOM 175 C TRP A 13 32.900 -0.807 -0.228 1.00 0.00 C ATOM 176 O TRP A 13 33.893 -0.172 0.128 1.00 0.00 O ATOM 177 CB TRP A 13 30.542 -0.004 0.157 1.00 0.00 C ATOM 178 CG TRP A 13 30.881 0.702 1.434 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.920 2.049 1.645 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.214 0.090 2.681 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.259 2.312 2.951 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.446 1.123 3.607 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.339 -1.236 3.101 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.795 0.870 4.931 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.687 -1.488 4.413 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.912 -0.439 5.316 1.00 0.00 C ATOM 0 H TRP A 13 30.280 -1.093 -2.017 1.00 0.00 H new ATOM 0 HA TRP A 13 32.005 0.922 -1.116 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.704 0.508 -0.316 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.207 -1.014 0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.715 2.799 0.896 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.356 3.240 3.364 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.167 -2.050 2.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.967 1.676 5.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.788 -2.509 4.749 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.183 -0.668 6.336 1.00 0.00 H new ATOM 197 N LEU A 14 32.808 -2.138 -0.135 1.00 0.00 N ATOM 198 CA LEU A 14 33.895 -2.954 0.407 1.00 0.00 C ATOM 199 C LEU A 14 35.133 -2.851 -0.482 1.00 0.00 C ATOM 200 O LEU A 14 36.257 -2.740 0.011 1.00 0.00 O ATOM 201 CB LEU A 14 33.471 -4.425 0.502 1.00 0.00 C ATOM 202 CG LEU A 14 32.388 -4.746 1.534 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.901 -6.174 1.348 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.917 -4.548 2.949 1.00 0.00 C ATOM 0 H LEU A 14 31.990 -2.672 -0.429 1.00 0.00 H new ATOM 0 HA LEU A 14 34.129 -2.580 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.117 -4.744 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.353 -5.023 0.733 1.00 0.00 H new ATOM 0 HG LEU A 14 31.552 -4.063 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.130 -6.395 2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.487 -6.290 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.736 -6.863 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.131 -4.782 3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.768 -5.208 3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.231 -3.512 3.079 1.00 0.00 H new ATOM 216 N ALA A 15 34.909 -2.895 -1.800 1.00 0.00 N ATOM 217 CA ALA A 15 35.990 -2.813 -2.783 1.00 0.00 C ATOM 218 C ALA A 15 36.771 -1.502 -2.667 1.00 0.00 C ATOM 219 O ALA A 15 37.973 -1.467 -2.937 1.00 0.00 O ATOM 220 CB ALA A 15 35.428 -2.973 -4.191 1.00 0.00 C ATOM 0 H ALA A 15 33.980 -2.988 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 15 36.687 -3.625 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.240 -2.911 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.937 -3.942 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.705 -2.181 -4.386 1.00 0.00 H new ATOM 226 N ASP A 16 36.086 -0.430 -2.265 1.00 0.00 N ATOM 227 CA ASP A 16 36.725 0.881 -2.116 1.00 0.00 C ATOM 228 C ASP A 16 37.438 1.022 -0.764 1.00 0.00 C ATOM 229 O ASP A 16 38.067 2.049 -0.499 1.00 0.00 O ATOM 230 CB ASP A 16 35.692 2.004 -2.279 1.00 0.00 C ATOM 231 CG ASP A 16 36.035 2.939 -3.424 1.00 0.00 C ATOM 232 OD1 ASP A 16 36.748 3.936 -3.183 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.590 2.672 -4.560 1.00 0.00 O1- ATOM 0 H ASP A 16 35.092 -0.442 -2.037 1.00 0.00 H new ATOM 0 HA ASP A 16 37.477 0.963 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.708 1.568 -2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.630 2.575 -1.353 1.00 0.00 H new