USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 Set 1.1: A 1 GLY N :NH3+ 169:sc= 0.36 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 120:sc= 0.387 USER MOD Single : A 5 ASN : amide:sc=-0.00836 X(o=-0.0084,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.027 -17.281 3.860 1.00 0.00 N ATOM 2 CA GLY A 1 6.442 -17.023 3.571 1.00 0.00 C ATOM 3 C GLY A 1 6.751 -15.554 3.782 1.00 0.00 C ATOM 4 O GLY A 1 6.432 -15.006 4.840 1.00 0.00 O ATOM 0 H1 GLY A 1 4.776 -18.238 3.539 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.862 -17.205 4.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.438 -16.583 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.072 -17.633 4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.670 -17.308 2.544 1.00 0.00 H new ATOM 10 N CYS A 2 7.357 -14.901 2.785 1.00 0.00 N ATOM 11 CA CYS A 2 7.523 -13.449 2.779 1.00 0.00 C ATOM 12 C CYS A 2 7.144 -12.860 1.429 1.00 0.00 C ATOM 13 O CYS A 2 6.469 -11.841 1.410 1.00 0.00 O ATOM 14 CB CYS A 2 8.938 -13.035 3.195 1.00 0.00 C ATOM 15 SG CYS A 2 9.068 -11.281 3.638 1.00 0.00 S ATOM 0 H CYS A 2 7.744 -15.365 1.963 1.00 0.00 H new ATOM 0 HA CYS A 2 6.840 -13.040 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.252 -13.642 4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.627 -13.249 2.378 1.00 0.00 H new ATOM 20 N CYS A 3 7.488 -13.494 0.301 1.00 0.00 N ATOM 21 CA CYS A 3 7.007 -13.051 -1.011 1.00 0.00 C ATOM 22 C CYS A 3 5.477 -13.062 -1.095 1.00 0.00 C ATOM 23 O CYS A 3 4.902 -12.279 -1.853 1.00 0.00 O ATOM 24 CB CYS A 3 7.635 -13.852 -2.157 1.00 0.00 C ATOM 25 SG CYS A 3 7.853 -15.645 -1.993 1.00 0.00 S ATOM 0 H CYS A 3 8.096 -14.313 0.272 1.00 0.00 H new ATOM 0 HA CYS A 3 7.331 -12.017 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.028 -13.679 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.617 -13.422 -2.354 1.00 0.00 H new ATOM 30 N SER A 4 4.826 -13.824 -0.216 1.00 0.00 N ATOM 31 CA SER A 4 3.397 -13.856 0.039 1.00 0.00 C ATOM 32 C SER A 4 2.852 -12.527 0.586 1.00 0.00 C ATOM 33 O SER A 4 1.654 -12.420 0.843 1.00 0.00 O ATOM 34 CB SER A 4 3.174 -15.001 1.041 1.00 0.00 C ATOM 35 OG SER A 4 4.100 -14.962 2.121 1.00 0.00 O ATOM 0 H SER A 4 5.328 -14.483 0.379 1.00 0.00 H new ATOM 0 HA SER A 4 2.854 -14.015 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.159 -14.945 1.434 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.263 -15.956 0.523 1.00 0.00 H new ATOM 0 HG SER A 4 3.613 -14.866 2.966 1.00 0.00 H new ATOM 41 N ASN A 5 3.709 -11.522 0.759 1.00 0.00 N ATOM 42 CA ASN A 5 3.418 -10.197 1.259 1.00 0.00 C ATOM 43 C ASN A 5 4.118 -9.183 0.354 1.00 0.00 C ATOM 44 O ASN A 5 5.322 -9.324 0.130 1.00 0.00 O ATOM 45 CB ASN A 5 3.987 -10.099 2.672 1.00 0.00 C ATOM 46 CG ASN A 5 3.563 -8.813 3.326 1.00 0.00 C ATOM 47 OD1 ASN A 5 2.379 -8.571 3.526 1.00 0.00 O ATOM 48 ND2 ASN A 5 4.512 -7.964 3.653 1.00 0.00 N ATOM 0 H ASN A 5 4.698 -11.631 0.533 1.00 0.00 H new ATOM 0 HA ASN A 5 2.346 -10.001 1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.645 -10.946 3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.075 -10.153 2.636 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.272 -7.073 4.087 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.489 -8.197 3.473 1.00 0.00 H new ATOM 55 N PRO A 6 3.446 -8.136 -0.152 1.00 0.00 N ATOM 56 CA PRO A 6 3.992 -7.276 -1.207 1.00 0.00 C ATOM 57 C PRO A 6 5.100 -6.314 -0.767 1.00 0.00 C ATOM 58 O PRO A 6 5.522 -5.431 -1.506 1.00 0.00 O ATOM 59 CB PRO A 6 2.775 -6.568 -1.813 1.00 0.00 C ATOM 60 CG PRO A 6 1.794 -6.490 -0.645 1.00 0.00 C ATOM 61 CD PRO A 6 2.065 -7.779 0.133 1.00 0.00 C ATOM 0 HA PRO A 6 4.524 -7.881 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.032 -5.578 -2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.359 -7.129 -2.650 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.969 -5.606 -0.032 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.761 -6.439 -0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.913 -7.629 1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.385 -8.572 -0.177 1.00 0.00 H new ATOM 69 N ARG A 7 5.615 -6.519 0.435 1.00 0.00 N ATOM 70 CA ARG A 7 6.756 -5.824 1.011 1.00 0.00 C ATOM 71 C ARG A 7 8.042 -6.641 0.833 1.00 0.00 C ATOM 72 O ARG A 7 9.061 -6.290 1.418 1.00 0.00 O ATOM 73 CB ARG A 7 6.449 -5.528 2.488 1.00 0.00 C ATOM 74 CG ARG A 7 7.125 -4.258 3.029 1.00 0.00 C ATOM 75 CD ARG A 7 6.958 -4.133 4.551 1.00 0.00 C ATOM 76 NE ARG A 7 7.817 -5.090 5.258 1.00 0.00 N ATOM 77 CZ ARG A 7 7.487 -6.281 5.761 1.00 0.00 C ATOM 78 NH1 ARG A 7 6.213 -6.654 5.876 1.00 0.00 N ATOM 79 NH2 ARG A 7 8.465 -7.095 6.130 1.00 0.00 N ATOM 0 H ARG A 7 5.226 -7.215 1.071 1.00 0.00 H new ATOM 0 HA ARG A 7 6.924 -4.880 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.370 -5.433 2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.765 -6.379 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.186 -4.275 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.697 -3.382 2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.204 -3.118 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.916 -4.306 4.821 1.00 0.00 H new ATOM 0 HE ARG A 7 8.790 -4.809 5.380 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.468 -6.025 5.577 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.982 -7.569 6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.437 -6.804 6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.246 -8.012 6.518 1.00 0.00 H new ATOM 93 N CYS A 8 8.020 -7.751 0.088 1.00 0.00 N ATOM 94 CA CYS A 8 9.100 -8.737 0.013 1.00 0.00 C ATOM 95 C CYS A 8 9.410 -9.140 -1.431 1.00 0.00 C ATOM 96 O CYS A 8 9.895 -10.244 -1.692 1.00 0.00 O ATOM 97 CB CYS A 8 8.762 -9.940 0.906 1.00 0.00 C ATOM 98 SG CYS A 8 10.047 -10.363 2.104 1.00 0.00 S ATOM 0 H CYS A 8 7.222 -7.995 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 8 10.017 -8.284 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.837 -9.730 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.574 -10.806 0.272 1.00 0.00 H new ATOM 103 N ALA A 9 9.151 -8.234 -2.377 1.00 0.00 N ATOM 104 CA ALA A 9 9.347 -8.464 -3.801 1.00 0.00 C ATOM 105 C ALA A 9 10.755 -8.957 -4.130 1.00 0.00 C ATOM 106 O ALA A 9 10.926 -9.899 -4.901 1.00 0.00 O ATOM 107 CB ALA A 9 8.990 -7.186 -4.562 1.00 0.00 C ATOM 0 H ALA A 9 8.792 -7.303 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 9 8.683 -9.268 -4.119 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.133 -7.347 -5.631 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.949 -6.927 -4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.633 -6.372 -4.228 1.00 0.00 H new ATOM 113 N TRP A 10 11.755 -8.379 -3.474 1.00 0.00 N ATOM 114 CA TRP A 10 13.159 -8.545 -3.759 1.00 0.00 C ATOM 115 C TRP A 10 13.631 -9.995 -3.634 1.00 0.00 C ATOM 116 O TRP A 10 14.468 -10.423 -4.432 1.00 0.00 O ATOM 117 CB TRP A 10 13.909 -7.662 -2.762 1.00 0.00 C ATOM 118 CG TRP A 10 13.887 -6.177 -2.971 1.00 0.00 C ATOM 119 CD1 TRP A 10 13.033 -5.488 -3.758 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.728 -5.170 -2.334 1.00 0.00 C ATOM 121 NE1 TRP A 10 13.272 -4.136 -3.637 1.00 0.00 N ATOM 122 CE2 TRP A 10 14.295 -3.879 -2.754 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.766 -5.215 -1.378 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.848 -2.697 -2.237 1.00 0.00 C ATOM 125 CZ3 TRP A 10 16.326 -4.037 -0.849 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.862 -2.779 -1.270 1.00 0.00 C ATOM 0 H TRP A 10 11.589 -7.750 -2.688 1.00 0.00 H new ATOM 0 HA TRP A 10 13.353 -8.262 -4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.506 -7.864 -1.770 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.951 -7.981 -2.754 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.276 -5.930 -4.388 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.754 -3.415 -4.140 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.138 -6.173 -1.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.497 -1.735 -2.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.116 -4.100 -0.116 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.284 -1.878 -0.851 1.00 0.00 H new ATOM 137 N ARG A 11 13.136 -10.764 -2.661 1.00 0.00 N ATOM 138 CA ARG A 11 13.730 -12.045 -2.290 1.00 0.00 C ATOM 139 C ARG A 11 12.837 -12.736 -1.273 1.00 0.00 C ATOM 140 O ARG A 11 12.141 -12.073 -0.501 1.00 0.00 O ATOM 141 CB ARG A 11 15.139 -11.844 -1.684 1.00 0.00 C ATOM 142 CG ARG A 11 15.216 -10.922 -0.449 1.00 0.00 C ATOM 143 CD ARG A 11 16.657 -10.821 0.080 1.00 0.00 C ATOM 144 NE ARG A 11 17.267 -9.496 -0.145 1.00 0.00 N ATOM 145 CZ ARG A 11 17.458 -8.535 0.769 1.00 0.00 C ATOM 146 NH1 ARG A 11 16.985 -8.668 2.001 1.00 0.00 N ATOM 147 NH2 ARG A 11 18.128 -7.431 0.451 1.00 0.00 N ATOM 0 H ARG A 11 12.314 -10.514 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 11 13.823 -12.659 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.538 -12.821 -1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.792 -11.439 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.851 -9.929 -0.710 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.564 -11.305 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.661 -11.039 1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.269 -11.582 -0.403 1.00 0.00 H new ATOM 0 HE ARG A 11 17.575 -9.290 -1.095 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.469 -9.509 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.137 -7.930 2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.499 -7.313 -0.492 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.271 -6.702 1.150 1.00 0.00 H new ATOM 161 N CYS A 12 12.869 -14.066 -1.267 1.00 0.00 N ATOM 162 CA CYS A 12 11.948 -14.885 -0.508 1.00 0.00 C ATOM 163 C CYS A 12 12.712 -16.106 0.007 1.00 0.00 C ATOM 164 O CYS A 12 13.865 -16.338 -0.363 1.00 0.00 O ATOM 165 CB CYS A 12 10.793 -15.260 -1.440 1.00 0.00 C ATOM 166 SG CYS A 12 9.319 -15.872 -0.603 1.00 0.00 S ATOM 0 H CYS A 12 13.549 -14.607 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 12 11.534 -14.367 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.522 -14.385 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.140 -16.021 -2.139 1.00 0.00 H new HETATM 171 N NH2 A 13 12.106 -16.897 0.874 1.00 0.00 N TER 174 NH2 A 13