USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -160:sc= -1.81! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.986 1.003 3.359 1.00 0.00 N ATOM 2 CA GLY A 1 -6.740 -0.436 3.053 1.00 0.00 C ATOM 3 C GLY A 1 -5.453 -0.575 2.240 1.00 0.00 C ATOM 4 O GLY A 1 -4.472 -1.123 2.702 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.862 1.096 3.912 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.188 1.383 3.908 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.080 1.536 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.661 -1.007 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.581 -0.848 2.495 1.00 0.00 H new ATOM 10 N TYR A 2 -5.446 -0.085 1.032 1.00 0.00 N ATOM 11 CA TYR A 2 -4.221 -0.193 0.191 1.00 0.00 C ATOM 12 C TYR A 2 -3.136 0.733 0.742 1.00 0.00 C ATOM 13 O TYR A 2 -3.289 1.939 0.768 1.00 0.00 O ATOM 14 CB TYR A 2 -4.547 0.213 -1.247 1.00 0.00 C ATOM 15 CG TYR A 2 -3.286 0.169 -2.076 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.899 -1.024 -2.700 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.501 1.320 -2.221 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.728 -1.066 -3.466 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.331 1.277 -2.987 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.944 0.085 -3.609 1.00 0.00 C ATOM 21 OH TYR A 2 0.210 0.044 -4.364 1.00 0.00 O ATOM 0 H TYR A 2 -6.236 0.386 0.590 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.865 -1.223 0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.295 -0.460 -1.666 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.974 1.216 -1.266 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.504 -1.912 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.799 2.241 -1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.430 -1.986 -3.946 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.726 2.165 -3.098 1.00 0.00 H new ATOM 0 HH TYR A 2 0.634 0.927 -4.361 1.00 0.00 H new ATOM 31 N ASP A 3 -2.037 0.182 1.177 1.00 0.00 N ATOM 32 CA ASP A 3 -0.940 1.032 1.718 1.00 0.00 C ATOM 33 C ASP A 3 -0.123 1.602 0.550 1.00 0.00 C ATOM 34 O ASP A 3 0.515 0.860 -0.169 1.00 0.00 O ATOM 35 CB ASP A 3 -0.030 0.183 2.608 1.00 0.00 C ATOM 36 CG ASP A 3 0.783 1.097 3.527 1.00 0.00 C ATOM 37 OD1 ASP A 3 1.270 2.106 3.046 1.00 0.00 O ATOM 38 OD2 ASP A 3 0.904 0.771 4.696 1.00 0.00 O ATOM 0 H ASP A 3 -1.851 -0.821 1.181 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.362 1.848 2.305 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.627 -0.509 3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.638 -0.420 1.993 1.00 0.00 H new ATOM 43 N PRO A 4 -0.167 2.902 0.390 1.00 0.00 N ATOM 44 CA PRO A 4 0.563 3.590 -0.689 1.00 0.00 C ATOM 45 C PRO A 4 2.049 3.716 -0.336 1.00 0.00 C ATOM 46 O PRO A 4 2.907 3.662 -1.194 1.00 0.00 O ATOM 47 CB PRO A 4 -0.102 4.968 -0.753 1.00 0.00 C ATOM 48 CG PRO A 4 -0.765 5.195 0.626 1.00 0.00 C ATOM 49 CD PRO A 4 -0.947 3.805 1.262 1.00 0.00 C ATOM 0 HA PRO A 4 0.522 3.058 -1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.633 5.745 -0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.843 5.005 -1.551 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.142 5.830 1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.725 5.699 0.516 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.578 3.785 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.998 3.517 1.295 1.00 0.00 H new ATOM 57 N GLU A 5 2.359 3.886 0.920 1.00 0.00 N ATOM 58 CA GLU A 5 3.789 4.014 1.322 1.00 0.00 C ATOM 59 C GLU A 5 4.498 2.675 1.111 1.00 0.00 C ATOM 60 O GLU A 5 5.499 2.593 0.427 1.00 0.00 O ATOM 61 CB GLU A 5 3.870 4.411 2.797 1.00 0.00 C ATOM 62 CG GLU A 5 3.427 5.866 2.958 1.00 0.00 C ATOM 63 CD GLU A 5 4.308 6.557 4.001 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.729 5.887 4.930 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.547 7.745 3.853 1.00 0.00 O ATOM 0 H GLU A 5 1.686 3.942 1.684 1.00 0.00 H new ATOM 0 HA GLU A 5 4.272 4.779 0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.235 3.758 3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.889 4.287 3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.499 6.387 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.382 5.907 3.265 1.00 0.00 H new ATOM 72 N THR A 6 3.985 1.625 1.691 1.00 0.00 N ATOM 73 CA THR A 6 4.627 0.292 1.519 1.00 0.00 C ATOM 74 C THR A 6 4.208 -0.297 0.171 1.00 0.00 C ATOM 75 O THR A 6 4.872 -1.155 -0.378 1.00 0.00 O ATOM 76 CB THR A 6 4.180 -0.641 2.646 1.00 0.00 C ATOM 77 OG1 THR A 6 4.472 -0.040 3.899 1.00 0.00 O ATOM 78 CG2 THR A 6 4.921 -1.973 2.530 1.00 0.00 C ATOM 0 H THR A 6 3.150 1.633 2.276 1.00 0.00 H new ATOM 0 HA THR A 6 5.711 0.401 1.551 1.00 0.00 H new ATOM 0 HB THR A 6 3.107 -0.818 2.570 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.185 -0.636 4.622 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.602 -2.638 3.333 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.695 -2.432 1.568 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.994 -1.800 2.607 1.00 0.00 H new ATOM 86 N GLY A 7 3.112 0.161 -0.368 1.00 0.00 N ATOM 87 CA GLY A 7 2.646 -0.365 -1.681 1.00 0.00 C ATOM 88 C GLY A 7 2.326 -1.855 -1.558 1.00 0.00 C ATOM 89 O GLY A 7 2.897 -2.681 -2.244 1.00 0.00 O ATOM 0 H GLY A 7 2.518 0.879 0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.761 0.181 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.414 -0.210 -2.439 1.00 0.00 H new ATOM 93 N THR A 8 1.415 -2.209 -0.692 1.00 0.00 N ATOM 94 CA THR A 8 1.063 -3.648 -0.534 1.00 0.00 C ATOM 95 C THR A 8 -0.420 -3.781 -0.220 1.00 0.00 C ATOM 96 O THR A 8 -1.024 -2.913 0.377 1.00 0.00 O ATOM 97 CB THR A 8 1.884 -4.260 0.602 1.00 0.00 C ATOM 98 OG1 THR A 8 3.116 -3.560 0.725 1.00 0.00 O ATOM 99 CG2 THR A 8 2.158 -5.733 0.294 1.00 0.00 C ATOM 0 H THR A 8 0.901 -1.566 -0.089 1.00 0.00 H new ATOM 0 HA THR A 8 1.285 -4.175 -1.462 1.00 0.00 H new ATOM 0 HB THR A 8 1.329 -4.183 1.537 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.762 -4.117 1.207 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.743 -6.171 1.103 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.212 -6.267 0.200 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.714 -5.812 -0.640 1.00 0.00 H new ATOM 107 N TRP A 9 -1.014 -4.864 -0.632 1.00 0.00 N ATOM 108 CA TRP A 9 -2.453 -5.058 -0.377 1.00 0.00 C ATOM 109 C TRP A 9 -2.656 -5.717 0.990 1.00 0.00 C ATOM 110 O TRP A 9 -3.517 -6.556 1.162 1.00 0.00 O ATOM 111 CB TRP A 9 -3.043 -5.945 -1.472 1.00 0.00 C ATOM 112 CG TRP A 9 -4.054 -5.163 -2.241 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.281 -5.276 -3.568 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.970 -4.148 -1.750 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.292 -4.396 -3.922 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.747 -3.679 -2.833 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.200 -3.599 -0.479 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.723 -2.696 -2.660 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.179 -2.609 -0.299 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.940 -2.158 -1.388 1.00 0.00 C ATOM 0 H TRP A 9 -0.556 -5.623 -1.136 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.956 -4.091 -0.380 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.254 -6.297 -2.137 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.506 -6.828 -1.032 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.761 -5.941 -4.241 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.655 -4.291 -4.869 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.620 -3.940 0.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.306 -2.354 -3.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.347 -2.192 0.683 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.692 -1.397 -1.244 1.00 0.00 H new ATOM 131 N GLY A 10 -1.870 -5.345 1.962 1.00 0.00 N ATOM 132 CA GLY A 10 -2.020 -5.954 3.315 1.00 0.00 C ATOM 133 C GLY A 10 -1.022 -7.102 3.475 1.00 0.00 C ATOM 134 O GLY A 10 -0.340 -7.406 2.510 1.00 0.00 O ATOM 135 OXT GLY A 10 -0.958 -7.658 4.558 1.00 0.00 O ATOM 0 H GLY A 10 -1.131 -4.647 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.850 -5.201 4.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.037 -6.322 3.448 1.00 0.00 H new TER 139 GLY A 10