USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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+ -112:sc= 0.0945 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.813 -5.645 26.686 1.00 0.00 N ATOM 2 CA GLY A 1 62.104 -4.414 27.069 1.00 0.00 C ATOM 3 C GLY A 1 60.975 -4.112 26.108 1.00 0.00 C ATOM 4 O GLY A 1 60.945 -4.633 24.998 1.00 0.00 O ATOM 0 H1 GLY A 1 62.637 -6.383 27.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.470 -5.969 25.759 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.834 -5.455 26.630 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.707 -4.519 28.079 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.804 -3.578 27.086 1.00 0.00 H new HETATM 10 N 81S A 2 60.010 -3.306 26.549 1.00 0.00 N HETATM 11 CA 81S A 2 58.783 -2.965 25.808 1.00 0.00 C HETATM 12 CB 81S A 2 57.563 -3.658 26.468 1.00 0.00 C HETATM 13 CG 81S A 2 57.610 -5.169 26.802 1.00 0.00 C HETATM 14 CD1 81S A 2 57.807 -5.981 25.512 1.00 0.00 C HETATM 15 SE 81S A 2 56.341 -6.714 24.725 1.00 0.00 S HETATM 16 SD2 81S A 2 58.766 -5.684 28.101 1.00 0.00 S HETATM 17 C 81S A 2 58.507 -1.445 25.679 1.00 0.00 C HETATM 18 O 81S A 2 57.564 -1.063 24.991 1.00 0.00 O ATOM 26 N ALA A 3 59.270 -0.579 26.351 1.00 0.00 N ATOM 27 CA ALA A 3 59.061 0.876 26.378 1.00 0.00 C ATOM 28 C ALA A 3 58.960 1.527 24.979 1.00 0.00 C ATOM 29 O ALA A 3 58.153 2.440 24.781 1.00 0.00 O ATOM 30 CB ALA A 3 60.203 1.498 27.192 1.00 0.00 C ATOM 0 H ALA A 3 60.072 -0.876 26.907 1.00 0.00 H new ATOM 0 HA ALA A 3 58.093 1.068 26.841 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.075 2.580 27.230 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.189 1.095 28.205 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.157 1.262 26.720 1.00 0.00 H new ATOM 36 N SER A 4 59.739 1.057 23.999 1.00 0.00 N ATOM 37 CA SER A 4 59.719 1.539 22.604 1.00 0.00 C ATOM 38 C SER A 4 58.636 0.885 21.725 1.00 0.00 C ATOM 39 O SER A 4 58.588 1.144 20.525 1.00 0.00 O ATOM 40 CB SER A 4 61.109 1.422 21.963 1.00 0.00 C ATOM 41 OG SER A 4 62.074 2.114 22.744 1.00 0.00 O ATOM 0 H SER A 4 60.419 0.313 24.152 1.00 0.00 H new ATOM 0 HA SER A 4 59.444 2.592 22.659 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.388 0.372 21.874 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.087 1.832 20.953 1.00 0.00 H new ATOM 0 HG SER A 4 62.956 2.030 22.325 1.00 0.00 H new ATOM 47 N ASP A 5 57.746 0.062 22.292 1.00 0.00 N ATOM 48 CA ASP A 5 56.669 -0.649 21.591 1.00 0.00 C ATOM 49 C ASP A 5 55.293 -0.083 22.012 1.00 0.00 C ATOM 50 O ASP A 5 54.815 -0.418 23.099 1.00 0.00 O ATOM 51 CB ASP A 5 56.796 -2.147 21.921 1.00 0.00 C ATOM 52 CG ASP A 5 55.970 -3.031 20.990 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.718 -2.989 21.036 1.00 0.00 O ATOM 54 OD2 ASP A 5 56.594 -3.758 20.180 1.00 0.00 O1- ATOM 0 H ASP A 5 57.757 -0.135 23.293 1.00 0.00 H new ATOM 0 HA ASP A 5 56.752 -0.511 20.513 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.844 -2.440 21.858 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.479 -2.316 22.950 1.00 0.00 H new ATOM 59 N PRO A 6 54.618 0.756 21.196 1.00 0.00 N ATOM 60 CA PRO A 6 53.376 1.449 21.578 1.00 0.00 C ATOM 61 C PRO A 6 52.259 0.558 22.140 1.00 0.00 C ATOM 62 O PRO A 6 51.395 1.041 22.879 1.00 0.00 O ATOM 63 CB PRO A 6 52.905 2.153 20.301 1.00 0.00 C ATOM 64 CG PRO A 6 54.218 2.484 19.599 1.00 0.00 C ATOM 65 CD PRO A 6 55.080 1.261 19.910 1.00 0.00 C ATOM 0 HA PRO A 6 53.594 2.123 22.406 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.272 1.507 19.692 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.327 3.050 20.523 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.081 2.621 18.526 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.663 3.402 19.983 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.975 0.503 19.134 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.136 1.529 19.953 1.00 0.00 H new ATOM 73 N ARG A 7 52.262 -0.736 21.803 1.00 0.00 N ATOM 74 CA ARG A 7 51.256 -1.728 22.205 1.00 0.00 C ATOM 75 C ARG A 7 51.682 -2.597 23.396 1.00 0.00 C ATOM 76 O ARG A 7 50.833 -3.288 23.954 1.00 0.00 O ATOM 77 CB ARG A 7 50.916 -2.583 20.977 1.00 0.00 C ATOM 78 CG ARG A 7 50.311 -1.758 19.831 1.00 0.00 C ATOM 79 CD ARG A 7 50.268 -2.573 18.539 1.00 0.00 C ATOM 80 NE ARG A 7 49.882 -1.734 17.394 1.00 0.00 N ATOM 81 CZ ARG A 7 50.675 -1.027 16.613 1.00 0.00 C ATOM 82 NH1 ARG A 7 51.947 -0.854 16.845 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 50.152 -0.467 15.565 1.00 0.00 N ATOM 0 H ARG A 7 52.995 -1.138 21.219 1.00 0.00 H new ATOM 0 HA ARG A 7 50.374 -1.195 22.560 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.819 -3.080 20.624 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.214 -3.365 21.267 1.00 0.00 H new ATOM 0 HG2 ARG A 7 49.304 -1.439 20.099 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.901 -0.854 19.677 1.00 0.00 H new ATOM 0 HD2 ARG A 7 51.246 -3.018 18.354 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.559 -3.394 18.647 1.00 0.00 H new ATOM 0 HE ARG A 7 48.886 -1.695 17.179 1.00 0.00 H new ATOM 0 HH11 ARG A 7 52.378 -1.277 17.667 1.00 0.00 H new ATOM 0 HH12 ARG A 7 52.511 -0.296 16.204 1.00 0.00 H new ATOM 0 HH21 ARG A 7 49.158 -0.581 15.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 50.735 0.087 14.938 1.00 0.00 H new ATOM 97 N CYS A 8 52.948 -2.564 23.819 1.00 0.00 N ATOM 98 CA CYS A 8 53.465 -3.325 24.963 1.00 0.00 C ATOM 99 C CYS A 8 54.084 -2.440 26.053 1.00 0.00 C ATOM 100 O CYS A 8 54.374 -2.915 27.155 1.00 0.00 O ATOM 101 CB CYS A 8 54.481 -4.328 24.426 1.00 0.00 C ATOM 102 SG CYS A 8 54.706 -5.772 25.490 1.00 0.00 S ATOM 0 H CYS A 8 53.661 -1.993 23.365 1.00 0.00 H new ATOM 0 HA CYS A 8 52.633 -3.833 25.451 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.163 -4.661 23.438 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.441 -3.827 24.299 1.00 0.00 H new ATOM 107 N ALA A 9 54.259 -1.145 25.784 1.00 0.00 N ATOM 108 CA ALA A 9 54.851 -0.195 26.714 1.00 0.00 C ATOM 109 C ALA A 9 54.045 0.002 28.020 1.00 0.00 C ATOM 110 O ALA A 9 54.544 0.601 28.975 1.00 0.00 O ATOM 111 CB ALA A 9 55.092 1.130 25.975 1.00 0.00 C ATOM 0 H ALA A 9 53.987 -0.724 24.896 1.00 0.00 H new ATOM 0 HA ALA A 9 55.800 -0.610 27.054 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.536 1.853 26.660 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.768 0.961 25.137 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.143 1.517 25.604 1.00 0.00 H new ATOM 117 N TRP A 10 52.818 -0.528 28.091 1.00 0.00 N ATOM 118 CA TRP A 10 52.041 -0.684 29.325 1.00 0.00 C ATOM 119 C TRP A 10 52.695 -1.623 30.357 1.00 0.00 C ATOM 120 O TRP A 10 52.562 -1.380 31.556 1.00 0.00 O ATOM 121 CB TRP A 10 50.632 -1.185 28.968 1.00 0.00 C ATOM 122 CG TRP A 10 50.495 -2.615 28.530 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.410 -3.048 27.252 1.00 0.00 C ATOM 124 CD2 TRP A 10 50.378 -3.815 29.361 1.00 0.00 C ATOM 125 NE1 TRP A 10 50.273 -4.423 27.234 1.00 0.00 N ATOM 126 CE2 TRP A 10 50.244 -4.950 28.506 1.00 0.00 C ATOM 127 CE3 TRP A 10 50.399 -4.065 30.752 1.00 0.00 C ATOM 128 CZ2 TRP A 10 50.133 -6.258 28.998 1.00 0.00 C ATOM 129 CZ3 TRP A 10 50.295 -5.376 31.260 1.00 0.00 C ATOM 130 CH2 TRP A 10 50.167 -6.471 30.386 1.00 0.00 C ATOM 0 H TRP A 10 52.324 -0.870 27.267 1.00 0.00 H new ATOM 0 HA TRP A 10 51.996 0.295 29.802 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.992 -1.037 29.838 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.241 -0.551 28.173 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.444 -2.415 26.378 1.00 0.00 H new ATOM 0 HE1 TRP A 10 50.202 -4.980 26.382 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.496 -3.237 31.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 50.023 -7.091 28.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 50.314 -5.541 32.327 1.00 0.00 H new ATOM 0 HH2 TRP A 10 50.095 -7.473 30.781 1.00 0.00 H new ATOM 141 N ARG A 11 53.365 -2.702 29.911 1.00 0.00 N ATOM 142 CA ARG A 11 53.822 -3.823 30.763 1.00 0.00 C ATOM 143 C ARG A 11 55.154 -3.542 31.458 1.00 0.00 C ATOM 144 O ARG A 11 55.347 -3.932 32.610 1.00 0.00 O ATOM 145 CB ARG A 11 53.882 -5.109 29.906 1.00 0.00 C ATOM 146 CG ARG A 11 53.929 -6.391 30.758 1.00 0.00 C ATOM 147 CD ARG A 11 53.970 -7.664 29.895 1.00 0.00 C ATOM 148 NE ARG A 11 53.734 -8.873 30.710 1.00 0.00 N ATOM 149 CZ ARG A 11 54.056 -10.124 30.429 1.00 0.00 C ATOM 150 NH1 ARG A 11 54.730 -10.493 29.383 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 53.699 -11.090 31.215 1.00 0.00 N ATOM 0 H ARG A 11 53.610 -2.824 28.928 1.00 0.00 H new ATOM 0 HA ARG A 11 53.102 -3.954 31.571 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.011 -5.145 29.251 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.762 -5.072 29.264 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.807 -6.364 31.403 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.056 -6.424 31.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 53.216 -7.599 29.111 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.938 -7.740 29.400 1.00 0.00 H new ATOM 0 HE ARG A 11 53.263 -8.724 31.602 1.00 0.00 H new ATOM 0 HH11 ARG A 11 55.049 -9.796 28.710 1.00 0.00 H new ATOM 0 HH12 ARG A 11 54.940 -11.480 29.234 1.00 0.00 H new ATOM 0 HH21 ARG A 11 53.164 -10.889 32.060 1.00 0.00 H new ATOM 0 HH22 ARG A 11 53.953 -12.052 30.989 1.00 0.00 H new ATOM 165 N CYS A 12 56.067 -2.884 30.750 1.00 0.00 N ATOM 166 CA CYS A 12 57.471 -2.715 31.155 1.00 0.00 C ATOM 167 C CYS A 12 57.879 -1.235 31.243 1.00 0.00 C ATOM 168 O CYS A 12 57.409 -0.410 30.463 1.00 0.00 O ATOM 169 CB CYS A 12 58.365 -3.467 30.161 1.00 0.00 C ATOM 170 SG CYS A 12 57.835 -5.171 29.831 1.00 0.00 S ATOM 0 H CYS A 12 55.853 -2.441 29.857 1.00 0.00 H new ATOM 0 HA CYS A 12 57.594 -3.128 32.156 1.00 0.00 H new ATOM 0 HB2 CYS A 12 58.388 -2.916 29.221 1.00 0.00 H new ATOM 0 HB3 CYS A 12 59.385 -3.483 30.546 1.00 0.00 H new HETATM 175 N NH2 A 13 58.747 -0.872 32.175 1.00 0.00 N TER 178 NH2 A 13