USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (2 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+ 149:sc= 0.00115 (180deg=0) USER MOD Single : A 4 SER OG : rot -79:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.009 -15.698 4.625 1.00 0.00 N ATOM 2 CA GLY A 1 -15.742 -15.741 3.887 1.00 0.00 C ATOM 3 C GLY A 1 -15.662 -14.577 2.939 1.00 0.00 C ATOM 4 O GLY A 1 -16.590 -14.339 2.158 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.313 -16.667 4.850 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.879 -15.162 5.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.735 -15.234 4.042 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.904 -15.712 4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.665 -16.677 3.334 1.00 0.00 H new ATOM 10 N CYS A 2 -14.546 -13.854 3.003 1.00 0.00 N ATOM 11 CA CYS A 2 -14.423 -12.504 2.475 1.00 0.00 C ATOM 12 C CYS A 2 -14.674 -12.394 0.969 1.00 0.00 C ATOM 13 O CYS A 2 -14.902 -11.293 0.493 1.00 0.00 O ATOM 14 CB CYS A 2 -13.027 -11.962 2.802 1.00 0.00 C ATOM 15 SG CYS A 2 -12.943 -10.767 4.143 1.00 0.00 S ATOM 0 H CYS A 2 -13.688 -14.200 3.432 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.203 -11.912 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.381 -12.804 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.618 -11.500 1.903 1.00 0.00 H new ATOM 20 N CYS A 3 -14.570 -13.474 0.183 1.00 0.00 N ATOM 21 CA CYS A 3 -14.872 -13.404 -1.246 1.00 0.00 C ATOM 22 C CYS A 3 -16.358 -13.125 -1.541 1.00 0.00 C ATOM 23 O CYS A 3 -16.691 -12.772 -2.675 1.00 0.00 O ATOM 24 CB CYS A 3 -14.311 -14.608 -2.002 1.00 0.00 C ATOM 25 SG CYS A 3 -12.577 -14.397 -2.521 1.00 0.00 S ATOM 0 H CYS A 3 -14.282 -14.396 0.511 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.350 -12.530 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -14.387 -15.492 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.926 -14.792 -2.883 1.00 0.00 H new ATOM 30 N SER A 4 -17.252 -13.273 -0.560 1.00 0.00 N ATOM 31 CA SER A 4 -18.680 -13.033 -0.732 1.00 0.00 C ATOM 32 C SER A 4 -19.000 -11.540 -0.566 1.00 0.00 C ATOM 33 O SER A 4 -19.472 -10.887 -1.502 1.00 0.00 O ATOM 34 CB SER A 4 -19.477 -13.943 0.215 1.00 0.00 C ATOM 35 OG SER A 4 -19.127 -13.787 1.584 1.00 0.00 O ATOM 0 H SER A 4 -16.999 -13.566 0.384 1.00 0.00 H new ATOM 0 HA SER A 4 -18.984 -13.292 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.540 -13.736 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.320 -14.982 -0.075 1.00 0.00 H new ATOM 0 HG SER A 4 -18.294 -14.270 1.766 1.00 0.00 H new ATOM 41 N ASP A 5 -18.734 -10.994 0.615 1.00 0.00 N ATOM 42 CA ASP A 5 -18.947 -9.608 0.995 1.00 0.00 C ATOM 43 C ASP A 5 -17.920 -8.705 0.303 1.00 0.00 C ATOM 44 O ASP A 5 -16.712 -8.921 0.440 1.00 0.00 O ATOM 45 CB ASP A 5 -18.917 -9.437 2.526 1.00 0.00 C ATOM 46 CG ASP A 5 -17.774 -10.127 3.279 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.560 -11.345 3.075 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.207 -9.519 4.221 1.00 0.00 O ATOM 0 H ASP A 5 -18.339 -11.544 1.378 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.940 -9.307 0.662 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.874 -8.371 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.860 -9.808 2.927 1.00 0.00 H new ATOM 53 N PRO A 6 -18.358 -7.697 -0.473 1.00 0.00 N ATOM 54 CA PRO A 6 -17.450 -6.798 -1.160 1.00 0.00 C ATOM 55 C PRO A 6 -16.672 -5.940 -0.159 1.00 0.00 C ATOM 56 O PRO A 6 -16.952 -5.931 1.039 1.00 0.00 O ATOM 57 CB PRO A 6 -18.326 -5.966 -2.102 1.00 0.00 C ATOM 58 CG PRO A 6 -19.674 -5.934 -1.393 1.00 0.00 C ATOM 59 CD PRO A 6 -19.734 -7.313 -0.740 1.00 0.00 C ATOM 0 HA PRO A 6 -16.688 -7.333 -1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.923 -4.963 -2.245 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.402 -6.423 -3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.726 -5.133 -0.656 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.497 -5.779 -2.091 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.315 -7.282 0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.218 -8.034 -1.398 1.00 0.00 H new ATOM 67 N LEU A 7 -15.663 -5.236 -0.670 1.00 0.00 N ATOM 68 CA LEU A 7 -14.618 -4.483 0.039 1.00 0.00 C ATOM 69 C LEU A 7 -13.538 -5.408 0.595 1.00 0.00 C ATOM 70 O LEU A 7 -12.425 -4.943 0.853 1.00 0.00 O ATOM 71 CB LEU A 7 -15.140 -3.537 1.144 1.00 0.00 C ATOM 72 CG LEU A 7 -16.187 -2.503 0.700 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.551 -1.606 1.888 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.671 -1.636 -0.454 1.00 0.00 C ATOM 0 H LEU A 7 -15.541 -5.169 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.182 -3.837 -0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.571 -4.143 1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.290 -3.005 1.572 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.067 -3.042 0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.293 -0.872 1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.961 -2.216 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.658 -1.091 2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.439 -0.917 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.775 -1.103 -0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.432 -2.271 -1.307 1.00 0.00 H new ATOM 86 N CYS A 8 -13.810 -6.709 0.696 1.00 0.00 N ATOM 87 CA CYS A 8 -12.828 -7.725 1.072 1.00 0.00 C ATOM 88 C CYS A 8 -12.577 -8.727 -0.051 1.00 0.00 C ATOM 89 O CYS A 8 -11.512 -9.338 -0.154 1.00 0.00 O ATOM 90 CB CYS A 8 -13.281 -8.403 2.361 1.00 0.00 C ATOM 91 SG CYS A 8 -11.953 -9.242 3.256 1.00 0.00 S ATOM 0 H CYS A 8 -14.737 -7.093 0.515 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.868 -7.240 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.730 -7.655 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.060 -9.128 2.124 1.00 0.00 H new ATOM 96 N ALA A 9 -13.551 -8.847 -0.942 1.00 0.00 N ATOM 97 CA ALA A 9 -13.594 -9.894 -1.944 1.00 0.00 C ATOM 98 C ALA A 9 -12.520 -9.787 -3.018 1.00 0.00 C ATOM 99 O ALA A 9 -12.229 -10.795 -3.664 1.00 0.00 O ATOM 100 CB ALA A 9 -14.975 -9.910 -2.589 1.00 0.00 C ATOM 0 H ALA A 9 -14.345 -8.208 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.390 -10.828 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.015 -10.695 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.730 -10.101 -1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.169 -8.945 -3.058 1.00 0.00 H new ATOM 106 N TRP A 10 -11.918 -8.609 -3.197 1.00 0.00 N ATOM 107 CA TRP A 10 -10.932 -8.344 -4.228 1.00 0.00 C ATOM 108 C TRP A 10 -9.763 -9.334 -4.184 1.00 0.00 C ATOM 109 O TRP A 10 -9.213 -9.701 -5.221 1.00 0.00 O ATOM 110 CB TRP A 10 -10.474 -6.889 -4.075 1.00 0.00 C ATOM 111 CG TRP A 10 -9.353 -6.665 -3.109 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.456 -6.411 -1.783 1.00 0.00 C ATOM 113 CD2 TRP A 10 -7.927 -6.714 -3.398 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.189 -6.301 -1.241 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.211 -6.471 -2.195 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.172 -6.930 -4.570 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -5.811 -6.438 -2.158 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.768 -6.906 -4.544 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.085 -6.662 -3.339 1.00 0.00 C ATOM 0 H TRP A 10 -12.113 -7.798 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.380 -8.485 -5.212 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.167 -6.518 -5.053 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.328 -6.289 -3.760 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.381 -6.310 -1.235 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.002 -6.117 -0.255 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.682 -7.117 -5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.295 -6.242 -1.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.210 -7.076 -5.453 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.005 -6.647 -3.322 1.00 0.00 H new ATOM 130 N ARG A 11 -9.418 -9.784 -2.978 1.00 0.00 N ATOM 131 CA ARG A 11 -8.452 -10.826 -2.673 1.00 0.00 C ATOM 132 C ARG A 11 -8.745 -11.207 -1.231 1.00 0.00 C ATOM 133 O ARG A 11 -8.127 -10.678 -0.309 1.00 0.00 O ATOM 134 CB ARG A 11 -7.015 -10.305 -2.898 1.00 0.00 C ATOM 135 CG ARG A 11 -5.912 -11.372 -2.798 1.00 0.00 C ATOM 136 CD ARG A 11 -5.523 -11.752 -1.366 1.00 0.00 C ATOM 137 NE ARG A 11 -4.148 -12.261 -1.294 1.00 0.00 N ATOM 138 CZ ARG A 11 -3.712 -13.514 -1.446 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.554 -14.507 -1.720 1.00 0.00 N ATOM 140 NH2 ARG A 11 -2.416 -13.760 -1.304 1.00 0.00 N ATOM 0 H ARG A 11 -9.839 -9.399 -2.132 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.531 -11.701 -3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.963 -9.842 -3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.810 -9.523 -2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.243 -12.269 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.025 -11.009 -3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.623 -10.881 -0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.211 -12.509 -0.991 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.429 -11.564 -1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.552 -14.318 -1.817 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.202 -15.458 -1.833 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.774 -12.999 -1.083 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.062 -14.710 -1.416 1.00 0.00 H new ATOM 154 N CYS A 12 -9.712 -12.094 -1.016 1.00 0.00 N ATOM 155 CA CYS A 12 -10.199 -12.498 0.299 1.00 0.00 C ATOM 156 C CYS A 12 -9.197 -13.324 1.126 1.00 0.00 C ATOM 157 O CYS A 12 -9.594 -14.200 1.892 1.00 0.00 O ATOM 158 CB CYS A 12 -11.502 -13.265 0.086 1.00 0.00 C ATOM 159 SG CYS A 12 -11.427 -14.789 -0.890 1.00 0.00 S ATOM 0 H CYS A 12 -10.195 -12.568 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.354 -11.598 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.910 -13.513 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.213 -12.593 -0.394 1.00 0.00 H new HETATM 164 N NH2 A 13 -7.899 -13.143 0.945 1.00 0.00 N TER 167 NH2 A 13