USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 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 HD1:sc= -0.321 X(o=-0.32,f=-0.084) USER MOD Single : A 75 GLN :FLIP amide:sc= -0.416 F(o=-1.1,f=-0.42) USER MOD Single : A 77 HIS : no HD1:sc= -0.31 X(o=-0.31,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.179 -4.938 35.952 1.00 0.00 N ATOM 88 CA PRO A 68 0.273 -4.153 35.132 1.00 0.00 C ATOM 89 C PRO A 68 -0.321 -5.024 34.008 1.00 0.00 C ATOM 90 O PRO A 68 -0.067 -6.223 33.925 1.00 0.00 O ATOM 91 CB PRO A 68 1.108 -2.979 34.642 1.00 0.00 C ATOM 92 CG PRO A 68 2.526 -3.549 34.558 1.00 0.00 C ATOM 93 CD PRO A 68 2.554 -4.511 35.734 1.00 0.00 C ATOM 0 HA PRO A 68 -0.599 -3.783 35.671 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.763 -2.620 33.672 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.056 -2.136 35.331 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.705 -4.058 33.611 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.284 -2.771 34.650 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.196 -5.365 35.521 1.00 0.00 H new ATOM 0 HD3 PRO A 68 2.955 -4.025 36.623 1.00 0.00 H new ATOM 101 N HIS A 69 -1.147 -4.425 33.151 1.00 0.00 N ATOM 102 CA HIS A 69 -1.968 -5.101 32.156 1.00 0.00 C ATOM 103 C HIS A 69 -2.920 -6.159 32.734 1.00 0.00 C ATOM 104 O HIS A 69 -4.097 -5.847 32.915 1.00 0.00 O ATOM 105 CB HIS A 69 -1.165 -5.558 30.933 1.00 0.00 C ATOM 106 CG HIS A 69 -2.001 -5.671 29.679 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.513 -5.851 28.404 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.360 -5.515 29.576 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.558 -5.831 27.562 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.704 -5.617 28.230 1.00 0.00 N ATOM 0 H HIS A 69 -1.265 -3.412 33.133 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.649 -4.340 31.775 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.351 -4.854 30.757 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.709 -6.525 31.146 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -4.043 -5.343 30.395 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.487 -5.968 26.493 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.640 -5.544 27.831 1.00 0.00 H new ATOM 118 N GLY A 70 -2.481 -7.387 33.000 1.00 0.00 N ATOM 119 CA GLY A 70 -3.320 -8.455 33.540 1.00 0.00 C ATOM 120 C GLY A 70 -4.328 -9.006 32.530 1.00 0.00 C ATOM 121 O GLY A 70 -4.281 -10.182 32.193 1.00 0.00 O ATOM 0 H GLY A 70 -1.515 -7.673 32.844 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.682 -9.268 33.886 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.858 -8.079 34.411 1.00 0.00 H new ATOM 125 N GLY A 71 -5.256 -8.160 32.087 1.00 0.00 N ATOM 126 CA GLY A 71 -6.415 -8.518 31.287 1.00 0.00 C ATOM 127 C GLY A 71 -7.060 -7.336 30.558 1.00 0.00 C ATOM 128 O GLY A 71 -7.991 -7.573 29.796 1.00 0.00 O ATOM 0 H GLY A 71 -5.214 -7.161 32.288 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.119 -9.267 30.552 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.160 -8.983 31.933 1.00 0.00 H new ATOM 132 N GLY A 72 -6.588 -6.088 30.734 1.00 0.00 N ATOM 133 CA GLY A 72 -6.963 -5.004 29.806 1.00 0.00 C ATOM 134 C GLY A 72 -7.754 -3.865 30.449 1.00 0.00 C ATOM 135 O GLY A 72 -8.454 -3.130 29.761 1.00 0.00 O ATOM 0 H GLY A 72 -5.962 -5.809 31.490 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.056 -4.594 29.361 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.554 -5.427 28.993 1.00 0.00 H new ATOM 139 N TRP A 73 -7.668 -3.741 31.771 1.00 0.00 N ATOM 140 CA TRP A 73 -8.595 -2.980 32.611 1.00 0.00 C ATOM 141 C TRP A 73 -7.872 -1.787 33.256 1.00 0.00 C ATOM 142 O TRP A 73 -7.323 -0.960 32.536 1.00 0.00 O ATOM 143 CB TRP A 73 -9.260 -3.980 33.580 1.00 0.00 C ATOM 144 CG TRP A 73 -8.411 -5.116 34.038 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.106 -5.035 34.355 1.00 0.00 C ATOM 146 CD2 TRP A 73 -8.768 -6.526 34.141 1.00 0.00 C ATOM 147 NE1 TRP A 73 -6.626 -6.294 34.575 1.00 0.00 N ATOM 148 CE2 TRP A 73 -7.605 -7.258 34.505 1.00 0.00 C ATOM 149 CE3 TRP A 73 -9.954 -7.260 33.944 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -7.614 -8.648 34.687 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -9.979 -8.657 34.114 1.00 0.00 C ATOM 152 CH2 TRP A 73 -8.815 -9.351 34.490 1.00 0.00 C ATOM 0 H TRP A 73 -6.923 -4.184 32.309 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.400 -2.512 32.044 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.601 -3.431 34.458 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.147 -4.389 33.095 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.532 -4.123 34.424 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.646 -6.498 34.770 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.858 -6.743 33.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -6.713 -9.170 34.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -10.899 -9.200 33.955 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -8.844 -10.422 34.627 1.00 0.00 H new ATOM 163 N GLY A 74 -7.816 -1.691 34.591 1.00 0.00 N ATOM 164 CA GLY A 74 -7.192 -0.557 35.285 1.00 0.00 C ATOM 165 C GLY A 74 -5.699 -0.745 35.583 1.00 0.00 C ATOM 166 O GLY A 74 -5.033 0.186 36.019 1.00 0.00 O ATOM 0 H GLY A 74 -8.201 -2.396 35.219 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.320 0.340 34.679 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.719 -0.385 36.223 1.00 0.00 H new ATOM 170 N GLN A 75 -5.170 -1.954 35.388 1.00 0.00 N ATOM 171 CA GLN A 75 -3.767 -2.304 35.508 1.00 0.00 C ATOM 172 C GLN A 75 -2.896 -1.804 34.338 1.00 0.00 C ATOM 173 O GLN A 75 -1.734 -1.478 34.579 1.00 0.00 O ATOM 174 CB GLN A 75 -3.704 -3.824 35.582 1.00 0.00 C ATOM 175 CG GLN A 75 -4.462 -4.385 36.787 1.00 0.00 C ATOM 176 CD GLN A 75 -4.371 -5.897 36.863 1.00 0.00 C ATOM 177 OE1 GLN A 75 -3.280 -6.479 36.420 1.00 0.00 O flip ATOM 178 NE2 GLN A 75 -5.312 -6.564 37.252 1.00 0.00 N flip ATOM 0 H GLN A 75 -5.747 -2.754 35.128 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.363 -1.819 36.397 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.119 -4.246 34.667 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.662 -4.139 35.634 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.059 -3.951 37.702 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.509 -4.088 36.727 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.156 -6.105 37.595 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.257 -7.582 37.235 1.00 0.00 H new ATOM 187 N PRO A 76 -3.340 -1.847 33.065 1.00 0.00 N ATOM 188 CA PRO A 76 -2.652 -1.191 31.960 1.00 0.00 C ATOM 189 C PRO A 76 -2.869 0.329 32.035 1.00 0.00 C ATOM 190 O PRO A 76 -3.396 0.851 33.014 1.00 0.00 O ATOM 191 CB PRO A 76 -3.225 -1.831 30.688 1.00 0.00 C ATOM 192 CG PRO A 76 -4.639 -2.221 31.085 1.00 0.00 C ATOM 193 CD PRO A 76 -4.487 -2.575 32.552 1.00 0.00 C ATOM 0 HA PRO A 76 -1.570 -1.325 31.984 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.223 -1.132 29.852 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.642 -2.699 30.379 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.342 -1.401 30.937 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.006 -3.065 30.501 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.388 -2.309 33.105 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.344 -3.649 32.674 1.00 0.00 H new ATOM 201 N HIS A 77 -2.446 1.050 30.996 1.00 0.00 N ATOM 202 CA HIS A 77 -2.399 2.503 30.906 1.00 0.00 C ATOM 203 C HIS A 77 -1.509 3.171 31.954 1.00 0.00 C ATOM 204 O HIS A 77 -0.470 3.715 31.577 1.00 0.00 O ATOM 205 CB HIS A 77 -3.797 3.131 30.794 1.00 0.00 C ATOM 206 CG HIS A 77 -3.737 4.630 30.639 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.611 5.540 31.193 1.00 0.00 N ATOM 208 CD2 HIS A 77 -2.749 5.337 30.006 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.153 6.770 30.901 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.018 6.690 30.191 1.00 0.00 N ATOM 0 H HIS A 77 -2.107 0.604 30.144 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.896 2.715 29.963 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.320 2.700 29.940 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.378 2.882 31.682 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.914 4.921 29.463 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.631 7.692 31.196 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.458 7.472 29.851 1.00 0.00 H new ATOM 218 N GLY A 78 -1.885 3.173 33.229 1.00 0.00 N ATOM 219 CA GLY A 78 -1.076 3.633 34.351 1.00 0.00 C ATOM 220 C GLY A 78 -0.768 5.134 34.410 1.00 0.00 C ATOM 221 O GLY A 78 -0.441 5.606 35.492 1.00 0.00 O ATOM 0 H GLY A 78 -2.803 2.839 33.521 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.584 3.354 35.274 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.130 3.092 34.332 1.00 0.00 H new ATOM 225 N GLY A 79 -0.830 5.874 33.299 1.00 0.00 N ATOM 226 CA GLY A 79 -0.352 7.249 33.224 1.00 0.00 C ATOM 227 C GLY A 79 0.040 7.703 31.814 1.00 0.00 C ATOM 228 O GLY A 79 0.162 8.905 31.612 1.00 0.00 O ATOM 0 H GLY A 79 -1.218 5.528 32.421 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.129 7.913 33.604 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.511 7.358 33.881 1.00 0.00 H new