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+ -127:sc= 0.0751 (180deg=0) USER MOD Single : A 4 SER OG : rot 150:sc= -0.497 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.277 -14.668 5.573 1.00 0.00 N ATOM 2 CA GLY A 1 -16.502 -15.072 4.391 1.00 0.00 C ATOM 3 C GLY A 1 -15.419 -14.052 4.096 1.00 0.00 C ATOM 4 O GLY A 1 -14.973 -13.351 5.004 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.298 -15.450 6.258 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.834 -13.835 6.011 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.249 -14.433 5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.053 -16.051 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.163 -15.169 3.530 1.00 0.00 H new ATOM 10 N CYS A 2 -14.982 -13.947 2.837 1.00 0.00 N ATOM 11 CA CYS A 2 -14.290 -12.766 2.327 1.00 0.00 C ATOM 12 C CYS A 2 -14.650 -12.533 0.867 1.00 0.00 C ATOM 13 O CYS A 2 -15.059 -11.435 0.508 1.00 0.00 O ATOM 14 CB CYS A 2 -12.779 -12.887 2.511 1.00 0.00 C ATOM 15 SG CYS A 2 -11.818 -11.407 2.055 1.00 0.00 S ATOM 0 H CYS A 2 -15.100 -14.684 2.142 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.619 -11.901 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.575 -13.125 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.423 -13.728 1.916 1.00 0.00 H new ATOM 20 N CYS A 3 -14.595 -13.583 0.038 1.00 0.00 N ATOM 21 CA CYS A 3 -15.061 -13.534 -1.349 1.00 0.00 C ATOM 22 C CYS A 3 -16.509 -13.008 -1.425 1.00 0.00 C ATOM 23 O CYS A 3 -16.911 -12.412 -2.424 1.00 0.00 O ATOM 24 CB CYS A 3 -14.982 -14.938 -1.957 1.00 0.00 C ATOM 25 SG CYS A 3 -13.346 -15.603 -2.411 1.00 0.00 S ATOM 0 H CYS A 3 -14.224 -14.492 0.314 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.423 -12.852 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.436 -15.631 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.603 -14.946 -2.853 1.00 0.00 H new ATOM 30 N SER A 4 -17.277 -13.231 -0.359 1.00 0.00 N ATOM 31 CA SER A 4 -18.667 -12.873 -0.182 1.00 0.00 C ATOM 32 C SER A 4 -18.947 -11.399 0.095 1.00 0.00 C ATOM 33 O SER A 4 -20.064 -10.967 -0.191 1.00 0.00 O ATOM 34 CB SER A 4 -19.227 -13.736 0.936 1.00 0.00 C ATOM 35 OG SER A 4 -18.356 -13.839 2.057 1.00 0.00 O ATOM 0 H SER A 4 -16.905 -13.705 0.464 1.00 0.00 H new ATOM 0 HA SER A 4 -19.159 -13.054 -1.138 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.181 -13.322 1.263 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.429 -14.735 0.549 1.00 0.00 H new ATOM 0 HG SER A 4 -18.886 -13.958 2.873 1.00 0.00 H new ATOM 41 N ASP A 5 -18.016 -10.633 0.669 1.00 0.00 N ATOM 42 CA ASP A 5 -18.225 -9.252 0.998 1.00 0.00 C ATOM 43 C ASP A 5 -17.349 -8.401 0.082 1.00 0.00 C ATOM 44 O ASP A 5 -16.127 -8.513 0.125 1.00 0.00 O ATOM 45 CB ASP A 5 -17.976 -9.012 2.484 1.00 0.00 C ATOM 46 CG ASP A 5 -16.560 -9.183 3.033 1.00 0.00 C ATOM 47 OD1 ASP A 5 -15.811 -8.179 3.076 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.279 -10.273 3.591 1.00 0.00 O ATOM 0 H ASP A 5 -17.087 -10.976 0.915 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.262 -8.961 0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.297 -7.996 2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.629 -9.685 3.040 1.00 0.00 H new ATOM 53 N PRO A 6 -17.923 -7.542 -0.777 1.00 0.00 N ATOM 54 CA PRO A 6 -17.157 -6.750 -1.737 1.00 0.00 C ATOM 55 C PRO A 6 -16.263 -5.682 -1.091 1.00 0.00 C ATOM 56 O PRO A 6 -15.591 -4.938 -1.805 1.00 0.00 O ATOM 57 CB PRO A 6 -18.187 -6.180 -2.719 1.00 0.00 C ATOM 58 CG PRO A 6 -19.472 -6.143 -1.899 1.00 0.00 C ATOM 59 CD PRO A 6 -19.349 -7.350 -0.981 1.00 0.00 C ATOM 0 HA PRO A 6 -16.429 -7.374 -2.256 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.904 -5.187 -3.067 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.292 -6.810 -3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.559 -5.216 -1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.355 -6.212 -2.535 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.861 -7.176 -0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.803 -8.233 -1.431 1.00 0.00 H new ATOM 67 N LEU A 7 -16.194 -5.607 0.242 1.00 0.00 N ATOM 68 CA LEU A 7 -15.145 -4.868 0.931 1.00 0.00 C ATOM 69 C LEU A 7 -13.819 -5.627 0.862 1.00 0.00 C ATOM 70 O LEU A 7 -12.776 -4.970 0.893 1.00 0.00 O ATOM 71 CB LEU A 7 -15.540 -4.611 2.395 1.00 0.00 C ATOM 72 CG LEU A 7 -16.567 -3.475 2.544 1.00 0.00 C ATOM 73 CD1 LEU A 7 -17.233 -3.565 3.919 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.931 -2.089 2.370 1.00 0.00 C ATOM 0 H LEU A 7 -16.863 -6.057 0.867 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.019 -3.907 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.952 -5.526 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.647 -4.365 2.970 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.309 -3.596 1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.960 -2.760 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.738 -4.526 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.475 -3.473 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.696 -1.321 2.484 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.158 -1.946 3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.487 -2.014 1.377 1.00 0.00 H new ATOM 86 N CYS A 8 -13.812 -6.961 0.754 1.00 0.00 N ATOM 87 CA CYS A 8 -12.595 -7.751 0.601 1.00 0.00 C ATOM 88 C CYS A 8 -12.688 -8.814 -0.497 1.00 0.00 C ATOM 89 O CYS A 8 -11.768 -9.616 -0.610 1.00 0.00 O ATOM 90 CB CYS A 8 -12.145 -8.328 1.951 1.00 0.00 C ATOM 91 SG CYS A 8 -12.991 -9.805 2.564 1.00 0.00 S ATOM 0 H CYS A 8 -14.663 -7.524 0.771 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.818 -7.069 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.082 -8.557 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.252 -7.545 2.702 1.00 0.00 H new ATOM 96 N ALA A 9 -13.722 -8.819 -1.344 1.00 0.00 N ATOM 97 CA ALA A 9 -13.910 -9.850 -2.360 1.00 0.00 C ATOM 98 C ALA A 9 -12.661 -10.074 -3.213 1.00 0.00 C ATOM 99 O ALA A 9 -12.120 -11.174 -3.198 1.00 0.00 O ATOM 100 CB ALA A 9 -15.148 -9.568 -3.213 1.00 0.00 C ATOM 0 H ALA A 9 -14.451 -8.106 -1.341 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.082 -10.788 -1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.261 -10.353 -3.961 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.032 -9.544 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.035 -8.606 -3.712 1.00 0.00 H new ATOM 106 N TRP A 10 -12.130 -9.054 -3.893 1.00 0.00 N ATOM 107 CA TRP A 10 -10.904 -9.196 -4.674 1.00 0.00 C ATOM 108 C TRP A 10 -9.680 -9.558 -3.814 1.00 0.00 C ATOM 109 O TRP A 10 -8.665 -10.041 -4.314 1.00 0.00 O ATOM 110 CB TRP A 10 -10.676 -7.881 -5.422 1.00 0.00 C ATOM 111 CG TRP A 10 -9.914 -6.824 -4.679 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.399 -5.995 -3.725 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.497 -6.500 -4.808 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.382 -5.178 -3.268 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.182 -5.467 -3.881 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.446 -6.978 -5.618 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.886 -4.945 -3.756 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.154 -6.427 -5.535 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.873 -5.407 -4.610 1.00 0.00 C ATOM 0 H TRP A 10 -12.534 -8.118 -3.916 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.025 -10.026 -5.370 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.144 -8.100 -6.348 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.647 -7.472 -5.701 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.421 -5.975 -3.376 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.505 -4.451 -2.564 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.636 -7.781 -6.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.670 -4.195 -3.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.373 -6.790 -6.187 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.882 -4.981 -4.557 1.00 0.00 H new ATOM 130 N ARG A 11 -9.748 -9.283 -2.510 1.00 0.00 N ATOM 131 CA ARG A 11 -8.723 -9.587 -1.517 1.00 0.00 C ATOM 132 C ARG A 11 -8.744 -11.080 -1.169 1.00 0.00 C ATOM 133 O ARG A 11 -7.725 -11.596 -0.698 1.00 0.00 O ATOM 134 CB ARG A 11 -8.960 -8.688 -0.282 1.00 0.00 C ATOM 135 CG ARG A 11 -7.740 -7.944 0.275 1.00 0.00 C ATOM 136 CD ARG A 11 -6.830 -8.824 1.133 1.00 0.00 C ATOM 137 NE ARG A 11 -5.903 -9.624 0.318 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.616 -9.341 0.081 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.017 -8.305 0.663 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.924 -10.102 -0.755 1.00 0.00 N ATOM 0 H ARG A 11 -10.560 -8.820 -2.101 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.729 -9.377 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.720 -7.950 -0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.374 -9.307 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.162 -7.537 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.081 -7.098 0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.260 -8.196 1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.441 -9.489 1.744 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.275 -10.474 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.539 -7.708 1.304 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.035 -8.108 0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.372 -10.896 -1.212 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.943 -9.894 -0.941 1.00 0.00 H new ATOM 154 N CYS A 12 -9.859 -11.777 -1.397 1.00 0.00 N ATOM 155 CA CYS A 12 -10.019 -13.223 -1.337 1.00 0.00 C ATOM 156 C CYS A 12 -9.376 -13.813 -2.600 1.00 0.00 C ATOM 157 O CYS A 12 -10.033 -14.422 -3.444 1.00 0.00 O ATOM 158 CB CYS A 12 -11.523 -13.524 -1.241 1.00 0.00 C ATOM 159 SG CYS A 12 -12.035 -15.224 -0.889 1.00 0.00 S ATOM 0 H CYS A 12 -10.731 -11.310 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.532 -13.670 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.942 -12.883 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.983 -13.226 -2.183 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.086 -13.594 -2.791 1.00 0.00 N TER 167 NH2 A 13