USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 4 SER OG : rot 180:sc= 0.187 USER MOD Single : A 5 ASN : amide:sc= -0.829 K(o=-0.83,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.629 -13.757 2.673 1.00 0.00 N ATOM 11 CA CYS A 2 8.042 -12.411 2.283 1.00 0.00 C ATOM 12 C CYS A 2 7.968 -12.191 0.767 1.00 0.00 C ATOM 13 O CYS A 2 7.434 -11.173 0.349 1.00 0.00 O ATOM 14 CB CYS A 2 9.407 -12.049 2.888 1.00 0.00 C ATOM 15 SG CYS A 2 9.400 -10.707 4.110 1.00 0.00 S ATOM 0 HA CYS A 2 7.322 -11.711 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.823 -12.940 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.081 -11.773 2.077 1.00 0.00 H new ATOM 20 N CYS A 3 8.348 -13.174 -0.056 1.00 0.00 N ATOM 21 CA CYS A 3 8.045 -13.195 -1.489 1.00 0.00 C ATOM 22 C CYS A 3 6.543 -13.030 -1.719 1.00 0.00 C ATOM 23 O CYS A 3 6.091 -12.321 -2.614 1.00 0.00 O ATOM 24 CB CYS A 3 8.474 -14.546 -2.053 1.00 0.00 C ATOM 25 SG CYS A 3 8.256 -14.766 -3.834 1.00 0.00 S ATOM 0 H CYS A 3 8.880 -13.985 0.258 1.00 0.00 H new ATOM 0 HA CYS A 3 8.574 -12.378 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.526 -14.700 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.913 -15.327 -1.539 1.00 0.00 H new ATOM 30 N SER A 4 5.779 -13.719 -0.882 1.00 0.00 N ATOM 31 CA SER A 4 4.338 -13.809 -0.849 1.00 0.00 C ATOM 32 C SER A 4 3.682 -12.601 -0.152 1.00 0.00 C ATOM 33 O SER A 4 2.536 -12.713 0.294 1.00 0.00 O ATOM 34 CB SER A 4 4.003 -15.171 -0.206 1.00 0.00 C ATOM 35 OG SER A 4 4.996 -15.618 0.718 1.00 0.00 O ATOM 0 H SER A 4 6.200 -14.280 -0.141 1.00 0.00 H new ATOM 0 HA SER A 4 3.917 -13.766 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.045 -15.096 0.309 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.886 -15.917 -0.992 1.00 0.00 H new ATOM 0 HG SER A 4 4.728 -16.483 1.093 1.00 0.00 H new ATOM 41 N ASN A 5 4.375 -11.469 0.025 1.00 0.00 N ATOM 42 CA ASN A 5 3.769 -10.244 0.529 1.00 0.00 C ATOM 43 C ASN A 5 4.432 -9.007 -0.083 1.00 0.00 C ATOM 44 O ASN A 5 5.661 -8.964 -0.135 1.00 0.00 O ATOM 45 CB ASN A 5 3.940 -10.220 2.045 1.00 0.00 C ATOM 46 CG ASN A 5 3.041 -9.158 2.640 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.475 -8.048 2.929 1.00 0.00 O ATOM 48 ND2 ASN A 5 1.756 -9.449 2.764 1.00 0.00 N ATOM 0 H ASN A 5 5.371 -11.383 -0.179 1.00 0.00 H new ATOM 0 HA ASN A 5 2.714 -10.225 0.257 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.694 -11.196 2.464 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.980 -10.016 2.301 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.104 -8.743 3.106 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.418 -10.379 2.517 1.00 0.00 H new ATOM 55 N PRO A 6 3.694 -7.950 -0.472 1.00 0.00 N ATOM 56 CA PRO A 6 4.259 -6.802 -1.185 1.00 0.00 C ATOM 57 C PRO A 6 5.136 -5.867 -0.350 1.00 0.00 C ATOM 58 O PRO A 6 5.509 -4.779 -0.799 1.00 0.00 O ATOM 59 CB PRO A 6 3.068 -6.085 -1.828 1.00 0.00 C ATOM 60 CG PRO A 6 1.928 -6.407 -0.868 1.00 0.00 C ATOM 61 CD PRO A 6 2.250 -7.819 -0.384 1.00 0.00 C ATOM 0 HA PRO A 6 4.973 -7.160 -1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.238 -5.011 -1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.867 -6.454 -2.834 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.890 -5.699 -0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.960 -6.366 -1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.906 -7.969 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.752 -8.567 -1.001 1.00 0.00 H new ATOM 69 N ARG A 7 5.506 -6.310 0.839 1.00 0.00 N ATOM 70 CA ARG A 7 6.524 -5.714 1.681 1.00 0.00 C ATOM 71 C ARG A 7 7.918 -6.162 1.250 1.00 0.00 C ATOM 72 O ARG A 7 8.841 -5.354 1.359 1.00 0.00 O ATOM 73 CB ARG A 7 6.213 -6.064 3.145 1.00 0.00 C ATOM 74 CG ARG A 7 7.310 -5.649 4.141 1.00 0.00 C ATOM 75 CD ARG A 7 6.726 -5.090 5.439 1.00 0.00 C ATOM 76 NE ARG A 7 6.501 -3.639 5.334 1.00 0.00 N ATOM 77 CZ ARG A 7 6.181 -2.846 6.358 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.702 -3.377 7.477 1.00 0.00 N ATOM 79 NH2 ARG A 7 6.355 -1.535 6.245 1.00 0.00 N ATOM 0 H ARG A 7 5.083 -7.136 1.262 1.00 0.00 H new ATOM 0 HA ARG A 7 6.514 -4.629 1.577 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.278 -5.583 3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.055 -7.140 3.224 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.938 -6.511 4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.953 -4.899 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.785 -5.592 5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.405 -5.298 6.266 1.00 0.00 H new ATOM 0 HE ARG A 7 6.596 -3.210 4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.580 -4.387 7.551 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.456 -2.775 8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.730 -1.143 5.381 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.114 -0.920 7.022 1.00 0.00 H new ATOM 93 N CYS A 8 8.094 -7.405 0.798 1.00 0.00 N ATOM 94 CA CYS A 8 9.424 -7.983 0.616 1.00 0.00 C ATOM 95 C CYS A 8 9.459 -8.851 -0.654 1.00 0.00 C ATOM 96 O CYS A 8 10.327 -9.714 -0.786 1.00 0.00 O ATOM 97 CB CYS A 8 9.800 -8.839 1.840 1.00 0.00 C ATOM 98 SG CYS A 8 8.557 -9.144 3.124 1.00 0.00 S ATOM 0 H CYS A 8 7.328 -8.032 0.551 1.00 0.00 H new ATOM 0 HA CYS A 8 10.144 -7.172 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.135 -9.809 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.657 -8.367 2.319 1.00 0.00 H new ATOM 103 N ALA A 9 8.519 -8.656 -1.583 1.00 0.00 N ATOM 104 CA ALA A 9 8.151 -9.586 -2.647 1.00 0.00 C ATOM 105 C ALA A 9 9.292 -9.975 -3.596 1.00 0.00 C ATOM 106 O ALA A 9 9.127 -10.870 -4.427 1.00 0.00 O ATOM 107 CB ALA A 9 6.979 -9.004 -3.438 1.00 0.00 C ATOM 0 H ALA A 9 7.967 -7.799 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 9 7.872 -10.516 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.699 -9.694 -4.234 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.129 -8.855 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.272 -8.048 -3.872 1.00 0.00 H new ATOM 113 N TRP A 10 10.433 -9.295 -3.531 1.00 0.00 N ATOM 114 CA TRP A 10 11.689 -9.701 -4.111 1.00 0.00 C ATOM 115 C TRP A 10 12.181 -11.016 -3.494 1.00 0.00 C ATOM 116 O TRP A 10 12.361 -11.993 -4.215 1.00 0.00 O ATOM 117 CB TRP A 10 12.684 -8.574 -3.819 1.00 0.00 C ATOM 118 CG TRP A 10 12.543 -7.310 -4.602 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.645 -7.066 -5.579 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.301 -6.079 -4.440 1.00 0.00 C ATOM 121 NE1 TRP A 10 11.821 -5.788 -6.067 1.00 0.00 N ATOM 122 CE2 TRP A 10 12.816 -5.126 -5.381 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.327 -5.663 -3.566 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.329 -3.827 -5.449 1.00 0.00 C ATOM 125 CZ3 TRP A 10 14.860 -4.364 -3.637 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.365 -3.449 -4.582 1.00 0.00 C ATOM 0 H TRP A 10 10.499 -8.401 -3.045 1.00 0.00 H new ATOM 0 HA TRP A 10 11.582 -9.873 -5.182 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.608 -8.324 -2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.689 -8.962 -3.984 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.900 -7.766 -5.927 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.285 -5.385 -6.835 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.710 -6.354 -2.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.931 -3.121 -6.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.651 -4.069 -2.964 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.782 -2.455 -4.641 1.00 0.00 H new ATOM 137 N ARG A 11 12.463 -11.032 -2.187 1.00 0.00 N ATOM 138 CA ARG A 11 13.203 -12.089 -1.500 1.00 0.00 C ATOM 139 C ARG A 11 12.403 -13.383 -1.528 1.00 0.00 C ATOM 140 O ARG A 11 11.409 -13.490 -0.807 1.00 0.00 O ATOM 141 CB ARG A 11 13.504 -11.636 -0.066 1.00 0.00 C ATOM 142 CG ARG A 11 14.489 -12.576 0.638 1.00 0.00 C ATOM 143 CD ARG A 11 14.612 -12.188 2.114 1.00 0.00 C ATOM 144 NE ARG A 11 15.809 -12.770 2.732 1.00 0.00 N ATOM 145 CZ ARG A 11 15.984 -14.010 3.198 1.00 0.00 C ATOM 146 NH1 ARG A 11 15.007 -14.911 3.186 1.00 0.00 N ATOM 147 NH2 ARG A 11 17.174 -14.342 3.683 1.00 0.00 N ATOM 0 H ARG A 11 12.171 -10.283 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 11 14.150 -12.279 -2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.915 -10.627 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.575 -11.592 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.147 -13.607 0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.465 -12.522 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.648 -11.102 2.203 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.725 -12.522 2.653 1.00 0.00 H new ATOM 0 HE ARG A 11 16.612 -12.147 2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.090 -14.664 2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.174 -15.849 3.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.929 -13.657 3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.333 -15.282 4.045 1.00 0.00 H new ATOM 161 N CYS A 12 12.801 -14.344 -2.364 1.00 0.00 N ATOM 162 CA CYS A 12 11.942 -15.462 -2.687 1.00 0.00 C ATOM 163 C CYS A 12 12.767 -16.727 -2.894 1.00 0.00 C ATOM 164 O CYS A 12 13.992 -16.699 -3.009 1.00 0.00 O ATOM 165 CB CYS A 12 11.173 -15.095 -3.965 1.00 0.00 C ATOM 166 SG CYS A 12 9.716 -16.106 -4.299 1.00 0.00 S ATOM 0 H CYS A 12 13.712 -14.362 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 12 11.247 -15.661 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.864 -14.052 -3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.852 -15.172 -4.814 1.00 0.00 H new