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= -1.01 X(o=-1,f=-1.4) USER MOD Single : A 75 GLN : amide:sc= -1.01 X(o=-1,f=-0.85) USER MOD Single : A 77 HIS :FLIP no HD1:sc= -0.148 F(o=-1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 2.035 -5.262 34.776 1.00 0.00 N ATOM 88 CA PRO A 68 1.699 -5.222 33.368 1.00 0.00 C ATOM 89 C PRO A 68 0.486 -6.116 33.121 1.00 0.00 C ATOM 90 O PRO A 68 0.432 -7.228 33.631 1.00 0.00 O ATOM 91 CB PRO A 68 2.933 -5.720 32.624 1.00 0.00 C ATOM 92 CG PRO A 68 3.753 -6.487 33.662 1.00 0.00 C ATOM 93 CD PRO A 68 3.190 -6.099 35.015 1.00 0.00 C ATOM 0 HA PRO A 68 1.436 -4.222 33.025 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.655 -6.364 31.790 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.503 -4.889 32.209 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.676 -7.562 33.502 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.810 -6.229 33.591 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.911 -6.986 35.584 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.936 -5.565 35.603 1.00 0.00 H new ATOM 101 N HIS A 69 -0.456 -5.637 32.307 1.00 0.00 N ATOM 102 CA HIS A 69 -1.709 -6.317 32.008 1.00 0.00 C ATOM 103 C HIS A 69 -2.426 -6.835 33.249 1.00 0.00 C ATOM 104 O HIS A 69 -2.796 -7.994 33.405 1.00 0.00 O ATOM 105 CB HIS A 69 -1.535 -7.339 30.894 1.00 0.00 C ATOM 106 CG HIS A 69 -2.834 -7.958 30.432 1.00 0.00 C ATOM 107 ND1 HIS A 69 -2.971 -9.196 29.845 1.00 0.00 N ATOM 108 CD2 HIS A 69 -4.094 -7.454 30.630 1.00 0.00 C ATOM 109 CE1 HIS A 69 -4.286 -9.428 29.690 1.00 0.00 C ATOM 110 NE2 HIS A 69 -5.003 -8.393 30.152 1.00 0.00 N ATOM 0 H HIS A 69 -0.362 -4.742 31.827 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.399 -5.571 31.614 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -1.049 -6.859 30.045 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.868 -8.129 31.238 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -2.213 -9.823 29.577 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -4.337 -6.501 31.076 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -4.706 -10.322 29.254 1.00 0.00 H new ATOM 118 N GLY A 70 -2.771 -5.848 34.053 1.00 0.00 N ATOM 119 CA GLY A 70 -3.589 -5.957 35.243 1.00 0.00 C ATOM 120 C GLY A 70 -5.056 -6.287 35.008 1.00 0.00 C ATOM 121 O GLY A 70 -5.871 -5.683 35.699 1.00 0.00 O ATOM 0 H GLY A 70 -2.468 -4.889 33.881 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.161 -6.726 35.886 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.530 -5.016 35.789 1.00 0.00 H new ATOM 125 N GLY A 71 -5.418 -7.125 34.033 1.00 0.00 N ATOM 126 CA GLY A 71 -6.753 -7.716 33.901 1.00 0.00 C ATOM 127 C GLY A 71 -7.454 -7.444 32.569 1.00 0.00 C ATOM 128 O GLY A 71 -8.304 -8.239 32.182 1.00 0.00 O ATOM 0 H GLY A 71 -4.776 -7.418 33.296 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.671 -8.794 34.037 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.381 -7.340 34.708 1.00 0.00 H new ATOM 132 N GLY A 72 -7.087 -6.370 31.854 1.00 0.00 N ATOM 133 CA GLY A 72 -7.492 -6.193 30.453 1.00 0.00 C ATOM 134 C GLY A 72 -7.872 -4.773 30.053 1.00 0.00 C ATOM 135 O GLY A 72 -8.411 -4.583 28.969 1.00 0.00 O ATOM 0 H GLY A 72 -6.512 -5.613 32.223 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.675 -6.526 29.812 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.341 -6.847 30.253 1.00 0.00 H new ATOM 139 N TRP A 73 -7.644 -3.783 30.918 1.00 0.00 N ATOM 140 CA TRP A 73 -8.358 -2.503 30.843 1.00 0.00 C ATOM 141 C TRP A 73 -7.382 -1.329 30.971 1.00 0.00 C ATOM 142 O TRP A 73 -6.551 -1.135 30.094 1.00 0.00 O ATOM 143 CB TRP A 73 -9.485 -2.535 31.893 1.00 0.00 C ATOM 144 CG TRP A 73 -9.150 -3.288 33.135 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.966 -3.230 33.775 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.914 -4.344 33.789 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.917 -4.231 34.693 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.104 -4.917 34.807 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.188 -4.902 33.592 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.547 -5.972 35.617 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.660 -5.956 34.399 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.841 -6.486 35.414 1.00 0.00 C ATOM 0 H TRP A 73 -6.969 -3.842 31.681 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.825 -2.352 29.870 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.743 -1.511 32.162 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.372 -2.979 31.442 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.185 -2.508 33.589 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.085 -4.451 35.241 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.819 -4.515 32.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.906 -6.383 36.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.650 -6.357 34.239 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.206 -7.288 36.038 1.00 0.00 H new ATOM 163 N GLY A 74 -7.406 -0.574 32.075 1.00 0.00 N ATOM 164 CA GLY A 74 -6.556 0.602 32.218 1.00 0.00 C ATOM 165 C GLY A 74 -5.119 0.235 32.574 1.00 0.00 C ATOM 166 O GLY A 74 -4.199 0.997 32.282 1.00 0.00 O ATOM 0 H GLY A 74 -8.006 -0.760 32.879 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.564 1.169 31.287 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.965 1.252 32.991 1.00 0.00 H new ATOM 170 N GLN A 75 -4.898 -0.915 33.215 1.00 0.00 N ATOM 171 CA GLN A 75 -3.585 -1.352 33.660 1.00 0.00 C ATOM 172 C GLN A 75 -2.672 -1.586 32.449 1.00 0.00 C ATOM 173 O GLN A 75 -1.589 -1.003 32.406 1.00 0.00 O ATOM 174 CB GLN A 75 -3.697 -2.569 34.588 1.00 0.00 C ATOM 175 CG GLN A 75 -4.055 -2.191 36.032 1.00 0.00 C ATOM 176 CD GLN A 75 -5.366 -1.433 36.139 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.420 -0.222 35.981 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.464 -2.145 36.300 1.00 0.00 N ATOM 0 H GLN A 75 -5.642 -1.575 33.440 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.121 -0.567 34.257 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.455 -3.248 34.198 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.751 -3.110 34.584 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.115 -3.097 36.635 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.254 -1.582 36.452 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.402 -3.155 36.431 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.375 -1.686 36.294 1.00 0.00 H new ATOM 187 N PRO A 76 -3.082 -2.389 31.446 1.00 0.00 N ATOM 188 CA PRO A 76 -2.357 -2.488 30.188 1.00 0.00 C ATOM 189 C PRO A 76 -2.486 -1.186 29.374 1.00 0.00 C ATOM 190 O PRO A 76 -3.234 -1.134 28.405 1.00 0.00 O ATOM 191 CB PRO A 76 -2.943 -3.718 29.478 1.00 0.00 C ATOM 192 CG PRO A 76 -4.380 -3.786 29.997 1.00 0.00 C ATOM 193 CD PRO A 76 -4.297 -3.196 31.397 1.00 0.00 C ATOM 0 HA PRO A 76 -1.283 -2.613 30.328 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.914 -3.606 28.394 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.386 -4.623 29.720 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.060 -3.216 29.364 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.748 -4.812 30.018 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.175 -2.586 31.612 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.266 -3.986 32.148 1.00 0.00 H new ATOM 201 N HIS A 77 -1.712 -0.151 29.726 1.00 0.00 N ATOM 202 CA HIS A 77 -1.544 1.058 28.928 1.00 0.00 C ATOM 203 C HIS A 77 -2.827 1.861 28.765 1.00 0.00 C ATOM 204 O HIS A 77 -3.323 2.171 27.688 1.00 0.00 O ATOM 205 CB HIS A 77 -0.773 0.789 27.640 1.00 0.00 C ATOM 206 CG HIS A 77 -0.426 2.028 26.846 1.00 0.00 C ATOM 207 ND1 HIS A 77 -0.498 3.327 27.278 1.00 0.00 N flip ATOM 208 CD2 HIS A 77 -0.051 2.053 25.521 1.00 0.00 C flip ATOM 209 CE1 HIS A 77 -0.160 4.148 26.207 1.00 0.00 C flip ATOM 210 NE2 HIS A 77 0.099 3.341 25.166 1.00 0.00 N flip ATOM 0 H HIS A 77 -1.176 -0.136 30.594 1.00 0.00 H new ATOM 0 HA HIS A 77 -0.906 1.732 29.499 1.00 0.00 H new ATOM 0 HB2 HIS A 77 0.148 0.261 27.887 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.363 0.123 27.011 1.00 0.00 H new ATOM 0 HD2 HIS A 77 0.096 1.194 24.883 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.115 5.227 26.212 1.00 0.00 H new ATOM 0 HE2 HIS A 77 0.371 3.660 24.236 1.00 0.00 H new ATOM 218 N GLY A 78 -3.223 2.375 29.912 1.00 0.00 N ATOM 219 CA GLY A 78 -4.310 3.312 30.114 1.00 0.00 C ATOM 220 C GLY A 78 -4.086 4.720 29.570 1.00 0.00 C ATOM 221 O GLY A 78 -4.626 5.633 30.181 1.00 0.00 O ATOM 0 H GLY A 78 -2.762 2.132 30.789 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -5.208 2.903 29.650 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -4.508 3.384 31.183 1.00 0.00 H new ATOM 225 N GLY A 79 -3.273 4.936 28.529 1.00 0.00 N ATOM 226 CA GLY A 79 -3.209 6.209 27.801 1.00 0.00 C ATOM 227 C GLY A 79 -1.833 6.882 27.728 1.00 0.00 C ATOM 228 O GLY A 79 -1.692 7.840 26.977 1.00 0.00 O ATOM 0 H GLY A 79 -2.636 4.227 28.165 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -3.561 6.039 26.784 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -3.906 6.905 28.267 1.00 0.00 H new