USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 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 Set 1.1: A 6 THR OG1 : rot 91:sc= 0.0363 USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 0.0071 USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.102 (180deg=0) USER MOD Single : A 2 TYR OH : rot -20:sc= -1.38! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.505 -1.771 3.409 1.00 0.00 N ATOM 2 CA GLY A 1 -7.108 -0.535 2.677 1.00 0.00 C ATOM 3 C GLY A 1 -5.810 -0.788 1.910 1.00 0.00 C ATOM 4 O GLY A 1 -5.080 -1.717 2.192 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.344 -2.187 2.957 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.723 -2.456 3.384 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.726 -1.533 4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.898 -0.239 1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.973 0.288 3.379 1.00 0.00 H new ATOM 10 N TYR A 2 -5.516 0.034 0.939 1.00 0.00 N ATOM 11 CA TYR A 2 -4.264 -0.159 0.153 1.00 0.00 C ATOM 12 C TYR A 2 -3.152 0.704 0.747 1.00 0.00 C ATOM 13 O TYR A 2 -3.176 1.914 0.651 1.00 0.00 O ATOM 14 CB TYR A 2 -4.507 0.257 -1.299 1.00 0.00 C ATOM 15 CG TYR A 2 -3.235 0.093 -2.093 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.861 -1.171 -2.566 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.431 1.207 -2.362 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.684 -1.320 -3.308 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.252 1.058 -3.102 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.879 -0.206 -3.576 1.00 0.00 C ATOM 21 OH TYR A 2 0.282 -0.353 -4.308 1.00 0.00 O ATOM 0 H TYR A 2 -6.088 0.830 0.656 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.970 -1.208 0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.300 -0.351 -1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.842 1.294 -1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.481 -2.031 -2.358 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.720 2.182 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.396 -2.294 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.631 1.917 -3.307 1.00 0.00 H new ATOM 0 HH TYR A 2 0.564 -1.291 -4.289 1.00 0.00 H new ATOM 31 N ASP A 3 -2.176 0.092 1.359 1.00 0.00 N ATOM 32 CA ASP A 3 -1.061 0.880 1.956 1.00 0.00 C ATOM 33 C ASP A 3 -0.103 1.322 0.841 1.00 0.00 C ATOM 34 O ASP A 3 0.536 0.497 0.222 1.00 0.00 O ATOM 35 CB ASP A 3 -0.304 0.005 2.958 1.00 0.00 C ATOM 36 CG ASP A 3 0.697 0.865 3.732 1.00 0.00 C ATOM 37 OD1 ASP A 3 1.738 1.171 3.176 1.00 0.00 O ATOM 38 OD2 ASP A 3 0.404 1.204 4.867 1.00 0.00 O ATOM 0 H ASP A 3 -2.102 -0.919 1.472 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.461 1.757 2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.005 -0.466 3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.217 -0.797 2.436 1.00 0.00 H new ATOM 43 N PRO A 4 -0.034 2.611 0.613 1.00 0.00 N ATOM 44 CA PRO A 4 0.837 3.180 -0.429 1.00 0.00 C ATOM 45 C PRO A 4 2.288 3.233 0.061 1.00 0.00 C ATOM 46 O PRO A 4 3.218 3.179 -0.719 1.00 0.00 O ATOM 47 CB PRO A 4 0.277 4.589 -0.635 1.00 0.00 C ATOM 48 CG PRO A 4 -0.488 4.948 0.661 1.00 0.00 C ATOM 49 CD PRO A 4 -0.809 3.618 1.367 1.00 0.00 C ATOM 0 HA PRO A 4 0.848 2.594 -1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.079 5.302 -0.823 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.386 4.621 -1.499 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.116 5.591 1.302 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.402 5.495 0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.515 3.643 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.877 3.401 1.340 1.00 0.00 H new ATOM 57 N GLU A 5 2.486 3.337 1.347 1.00 0.00 N ATOM 58 CA GLU A 5 3.873 3.391 1.886 1.00 0.00 C ATOM 59 C GLU A 5 4.682 2.220 1.325 1.00 0.00 C ATOM 60 O GLU A 5 5.819 2.372 0.924 1.00 0.00 O ATOM 61 CB GLU A 5 3.832 3.295 3.414 1.00 0.00 C ATOM 62 CG GLU A 5 3.979 4.691 4.023 1.00 0.00 C ATOM 63 CD GLU A 5 2.599 5.228 4.410 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.891 5.677 3.525 1.00 0.00 O ATOM 65 OE2 GLU A 5 2.275 5.179 5.585 1.00 0.00 O ATOM 0 H GLU A 5 1.746 3.387 2.047 1.00 0.00 H new ATOM 0 HA GLU A 5 4.340 4.331 1.593 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.892 2.845 3.735 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.633 2.647 3.769 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.624 4.650 4.901 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.455 5.363 3.308 1.00 0.00 H new ATOM 72 N THR A 6 4.103 1.050 1.291 1.00 0.00 N ATOM 73 CA THR A 6 4.838 -0.131 0.755 1.00 0.00 C ATOM 74 C THR A 6 4.405 -0.389 -0.689 1.00 0.00 C ATOM 75 O THR A 6 5.089 -1.050 -1.444 1.00 0.00 O ATOM 76 CB THR A 6 4.520 -1.361 1.609 1.00 0.00 C ATOM 77 OG1 THR A 6 3.152 -1.707 1.446 1.00 0.00 O ATOM 78 CG2 THR A 6 4.799 -1.050 3.079 1.00 0.00 C ATOM 0 H THR A 6 3.153 0.861 1.611 1.00 0.00 H new ATOM 0 HA THR A 6 5.910 0.065 0.784 1.00 0.00 H new ATOM 0 HB THR A 6 5.146 -2.195 1.293 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.062 -2.344 0.707 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.572 -1.927 3.686 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.849 -0.785 3.202 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.175 -0.216 3.399 1.00 0.00 H new ATOM 86 N GLY A 7 3.272 0.129 -1.080 1.00 0.00 N ATOM 87 CA GLY A 7 2.797 -0.088 -2.475 1.00 0.00 C ATOM 88 C GLY A 7 1.923 -1.342 -2.529 1.00 0.00 C ATOM 89 O GLY A 7 1.783 -1.969 -3.561 1.00 0.00 O ATOM 0 H GLY A 7 2.656 0.692 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.230 0.778 -2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.648 -0.196 -3.147 1.00 0.00 H new ATOM 93 N THR A 8 1.335 -1.714 -1.426 1.00 0.00 N ATOM 94 CA THR A 8 0.470 -2.927 -1.416 1.00 0.00 C ATOM 95 C THR A 8 -0.464 -2.882 -0.206 1.00 0.00 C ATOM 96 O THR A 8 -0.343 -2.033 0.654 1.00 0.00 O ATOM 97 CB THR A 8 1.347 -4.179 -1.338 1.00 0.00 C ATOM 98 OG1 THR A 8 2.682 -3.802 -1.028 1.00 0.00 O ATOM 99 CG2 THR A 8 1.320 -4.908 -2.682 1.00 0.00 C ATOM 0 H THR A 8 1.416 -1.231 -0.531 1.00 0.00 H new ATOM 0 HA THR A 8 -0.124 -2.955 -2.330 1.00 0.00 H new ATOM 0 HB THR A 8 0.966 -4.841 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.244 -4.603 -0.976 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.945 -5.799 -2.625 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.296 -5.197 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.700 -4.248 -3.462 1.00 0.00 H new ATOM 107 N TRP A 9 -1.395 -3.793 -0.135 1.00 0.00 N ATOM 108 CA TRP A 9 -2.338 -3.815 1.014 1.00 0.00 C ATOM 109 C TRP A 9 -1.582 -4.213 2.284 1.00 0.00 C ATOM 110 O TRP A 9 -1.201 -5.354 2.458 1.00 0.00 O ATOM 111 CB TRP A 9 -3.438 -4.843 0.745 1.00 0.00 C ATOM 112 CG TRP A 9 -3.807 -4.837 -0.706 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.282 -5.654 -1.650 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.778 -4.000 -1.388 1.00 0.00 C ATOM 115 NE1 TRP A 9 -3.871 -5.366 -2.867 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.803 -4.354 -2.757 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.632 -2.978 -0.953 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.649 -3.713 -3.663 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.486 -2.328 -1.859 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.496 -2.697 -3.212 1.00 0.00 C ATOM 0 H TRP A 9 -1.542 -4.526 -0.828 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.779 -2.826 1.142 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.097 -5.836 1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.315 -4.616 1.352 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.527 -6.407 -1.480 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.644 -5.843 -3.740 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.634 -2.688 0.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.649 -4.000 -4.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.138 -1.540 -1.512 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.157 -2.197 -3.904 1.00 0.00 H new ATOM 131 N GLY A 10 -1.362 -3.283 3.173 1.00 0.00 N ATOM 132 CA GLY A 10 -0.632 -3.613 4.430 1.00 0.00 C ATOM 133 C GLY A 10 -1.635 -4.010 5.515 1.00 0.00 C ATOM 134 O GLY A 10 -1.235 -4.090 6.664 1.00 0.00 O ATOM 135 OXT GLY A 10 -2.787 -4.225 5.177 1.00 0.00 O ATOM 0 H GLY A 10 -1.656 -2.310 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.069 -4.429 4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.046 -2.755 4.758 1.00 0.00 H new TER 139 GLY A 10