USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 69 HIS : no HE2:sc= -2.19! C(o=-2.2!,f=-5.3!) USER MOD Single : A 75 GLN : amide:sc= -0.536 X(o=-0.54,f=-0.84) USER MOD Single : A 77 HIS : no HE2:sc= -2.64! C(o=-2.6!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.351 -4.537 35.098 1.00 0.00 N ATOM 88 CA PRO A 68 0.986 -3.690 33.974 1.00 0.00 C ATOM 89 C PRO A 68 0.451 -4.555 32.838 1.00 0.00 C ATOM 90 O PRO A 68 1.134 -5.455 32.353 1.00 0.00 O ATOM 91 CB PRO A 68 2.255 -2.923 33.578 1.00 0.00 C ATOM 92 CG PRO A 68 3.379 -3.821 34.080 1.00 0.00 C ATOM 93 CD PRO A 68 2.766 -4.403 35.336 1.00 0.00 C ATOM 0 HA PRO A 68 0.195 -2.983 34.224 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.313 -2.771 32.500 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.290 -1.937 34.042 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.641 -4.593 33.356 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.289 -3.259 34.291 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.210 -5.371 35.568 1.00 0.00 H new ATOM 0 HD3 PRO A 68 2.952 -3.754 36.191 1.00 0.00 H new ATOM 101 N HIS A 69 -0.760 -4.232 32.391 1.00 0.00 N ATOM 102 CA HIS A 69 -1.621 -5.095 31.594 1.00 0.00 C ATOM 103 C HIS A 69 -1.977 -6.392 32.343 1.00 0.00 C ATOM 104 O HIS A 69 -1.463 -6.681 33.416 1.00 0.00 O ATOM 105 CB HIS A 69 -1.089 -5.275 30.159 1.00 0.00 C ATOM 106 CG HIS A 69 -2.083 -5.982 29.275 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.879 -7.186 28.638 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.421 -5.696 29.212 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.075 -7.625 28.208 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.042 -6.772 28.586 1.00 0.00 N ATOM 0 H HIS A 69 -1.183 -3.324 32.583 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.580 -4.596 31.455 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.855 -4.299 29.734 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.159 -5.843 30.185 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.984 -7.659 28.515 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.904 -4.802 29.580 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -3.235 -8.531 27.642 1.00 0.00 H new ATOM 118 N GLY A 70 -2.991 -7.112 31.854 1.00 0.00 N ATOM 119 CA GLY A 70 -3.751 -8.024 32.690 1.00 0.00 C ATOM 120 C GLY A 70 -5.165 -8.301 32.207 1.00 0.00 C ATOM 121 O GLY A 70 -5.982 -8.692 33.034 1.00 0.00 O ATOM 0 H GLY A 70 -3.299 -7.076 30.882 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.212 -8.969 32.755 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.800 -7.615 33.699 1.00 0.00 H new ATOM 125 N GLY A 71 -5.514 -8.013 30.950 1.00 0.00 N ATOM 126 CA GLY A 71 -6.841 -8.256 30.395 1.00 0.00 C ATOM 127 C GLY A 71 -7.242 -7.111 29.477 1.00 0.00 C ATOM 128 O GLY A 71 -7.315 -7.299 28.269 1.00 0.00 O ATOM 0 H GLY A 71 -4.867 -7.597 30.280 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.846 -9.195 29.841 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.568 -8.358 31.201 1.00 0.00 H new ATOM 132 N GLY A 72 -7.481 -5.923 30.044 1.00 0.00 N ATOM 133 CA GLY A 72 -7.886 -4.763 29.244 1.00 0.00 C ATOM 134 C GLY A 72 -8.510 -3.624 30.051 1.00 0.00 C ATOM 135 O GLY A 72 -9.301 -2.862 29.508 1.00 0.00 O ATOM 0 H GLY A 72 -7.402 -5.741 31.044 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.014 -4.381 28.714 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.600 -5.090 28.488 1.00 0.00 H new ATOM 139 N TRP A 73 -8.217 -3.538 31.351 1.00 0.00 N ATOM 140 CA TRP A 73 -8.996 -2.756 32.314 1.00 0.00 C ATOM 141 C TRP A 73 -8.085 -1.823 33.123 1.00 0.00 C ATOM 142 O TRP A 73 -7.483 -0.937 32.531 1.00 0.00 O ATOM 143 CB TRP A 73 -9.849 -3.741 33.137 1.00 0.00 C ATOM 144 CG TRP A 73 -9.288 -5.101 33.348 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.006 -5.386 33.638 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.975 -6.377 33.199 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.852 -6.743 33.637 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.029 -7.416 33.397 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.295 -6.756 32.893 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.366 -8.772 33.297 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.655 -8.114 32.791 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.694 -9.121 32.993 1.00 0.00 C ATOM 0 H TRP A 73 -7.420 -4.017 31.770 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.689 -2.071 31.825 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.035 -3.295 34.114 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.816 -3.845 32.645 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.229 -4.663 33.838 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.959 -7.209 33.797 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.044 -5.994 32.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.619 -9.536 33.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.674 -8.383 32.556 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.976 -10.161 32.915 1.00 0.00 H new ATOM 163 N GLY A 74 -7.926 -2.034 34.437 1.00 0.00 N ATOM 164 CA GLY A 74 -7.112 -1.179 35.312 1.00 0.00 C ATOM 165 C GLY A 74 -5.744 -1.765 35.676 1.00 0.00 C ATOM 166 O GLY A 74 -4.974 -1.126 36.385 1.00 0.00 O ATOM 0 H GLY A 74 -8.365 -2.813 34.928 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.963 -0.217 34.822 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.667 -0.987 36.230 1.00 0.00 H new ATOM 170 N GLN A 75 -5.452 -2.985 35.215 1.00 0.00 N ATOM 171 CA GLN A 75 -4.124 -3.569 35.197 1.00 0.00 C ATOM 172 C GLN A 75 -3.268 -2.854 34.136 1.00 0.00 C ATOM 173 O GLN A 75 -2.142 -2.464 34.437 1.00 0.00 O ATOM 174 CB GLN A 75 -4.237 -5.078 34.928 1.00 0.00 C ATOM 175 CG GLN A 75 -4.641 -5.925 36.142 1.00 0.00 C ATOM 176 CD GLN A 75 -5.843 -5.381 36.907 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.713 -4.652 37.878 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.055 -5.657 36.454 1.00 0.00 N ATOM 0 H GLN A 75 -6.164 -3.608 34.833 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.634 -3.439 36.162 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.967 -5.237 34.134 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.278 -5.438 34.556 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.865 -6.938 35.807 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.792 -5.995 36.822 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.170 -6.265 35.643 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.874 -5.262 36.915 1.00 0.00 H new ATOM 187 N PRO A 76 -3.734 -2.678 32.879 1.00 0.00 N ATOM 188 CA PRO A 76 -3.111 -1.714 31.986 1.00 0.00 C ATOM 189 C PRO A 76 -3.443 -0.290 32.455 1.00 0.00 C ATOM 190 O PRO A 76 -4.222 -0.073 33.381 1.00 0.00 O ATOM 191 CB PRO A 76 -3.647 -2.037 30.589 1.00 0.00 C ATOM 192 CG PRO A 76 -5.042 -2.592 30.866 1.00 0.00 C ATOM 193 CD PRO A 76 -4.952 -3.195 32.268 1.00 0.00 C ATOM 0 HA PRO A 76 -2.023 -1.772 31.978 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.686 -1.149 29.958 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -3.019 -2.765 30.076 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.796 -1.806 30.821 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.322 -3.345 30.129 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.826 -2.924 32.861 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.926 -4.284 32.218 1.00 0.00 H new ATOM 201 N HIS A 77 -2.862 0.686 31.763 1.00 0.00 N ATOM 202 CA HIS A 77 -2.669 2.056 32.211 1.00 0.00 C ATOM 203 C HIS A 77 -1.709 2.132 33.411 1.00 0.00 C ATOM 204 O HIS A 77 -1.188 1.122 33.879 1.00 0.00 O ATOM 205 CB HIS A 77 -3.993 2.833 32.340 1.00 0.00 C ATOM 206 CG HIS A 77 -3.793 4.326 32.444 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.459 5.171 33.303 1.00 0.00 N ATOM 208 CD2 HIS A 77 -2.800 5.049 31.837 1.00 0.00 C ATOM 209 CE1 HIS A 77 -3.861 6.374 33.234 1.00 0.00 C ATOM 210 NE2 HIS A 77 -2.818 6.324 32.388 1.00 0.00 N ATOM 0 H HIS A 77 -2.494 0.531 30.824 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.149 2.605 31.426 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.621 2.615 31.476 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.530 2.482 33.221 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -5.260 4.929 33.886 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.127 4.693 31.071 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.174 7.252 33.779 1.00 0.00 H new ATOM 218 N GLY A 78 -1.296 3.351 33.772 1.00 0.00 N ATOM 219 CA GLY A 78 0.028 3.557 34.338 1.00 0.00 C ATOM 220 C GLY A 78 0.716 4.856 33.950 1.00 0.00 C ATOM 221 O GLY A 78 1.942 4.891 34.022 1.00 0.00 O ATOM 0 H GLY A 78 -1.857 4.198 33.681 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.052 3.520 35.424 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.665 2.726 34.037 1.00 0.00 H new ATOM 225 N GLY A 79 -0.002 5.869 33.464 1.00 0.00 N ATOM 226 CA GLY A 79 0.533 7.205 33.230 1.00 0.00 C ATOM 227 C GLY A 79 0.079 7.771 31.892 1.00 0.00 C ATOM 228 O GLY A 79 -0.449 8.876 31.863 1.00 0.00 O ATOM 0 H GLY A 79 -0.988 5.780 33.219 1.00 0.00 H new ATOM 0 HA2 GLY A 79 0.214 7.870 34.033 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.622 7.170 33.259 1.00 0.00 H new