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+ 139:sc= 0.882 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 141:sc= 0.826 USER MOD Single : A 5 ASN : amide:sc= -1.52 K(o=-1.5,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.086 -16.335 4.303 1.00 0.00 N ATOM 2 CA GLY A 1 5.534 -16.481 4.159 1.00 0.00 C ATOM 3 C GLY A 1 6.089 -15.381 3.282 1.00 0.00 C ATOM 4 O GLY A 1 6.262 -15.613 2.089 1.00 0.00 O ATOM 0 H1 GLY A 1 3.636 -17.271 4.249 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.871 -15.900 5.223 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.721 -15.730 3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.009 -16.448 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.767 -17.453 3.725 1.00 0.00 H new ATOM 10 N CYS A 2 6.371 -14.213 3.871 1.00 0.00 N ATOM 11 CA CYS A 2 7.034 -13.001 3.369 1.00 0.00 C ATOM 12 C CYS A 2 6.787 -12.667 1.890 1.00 0.00 C ATOM 13 O CYS A 2 6.087 -11.700 1.608 1.00 0.00 O ATOM 14 CB CYS A 2 8.522 -13.005 3.754 1.00 0.00 C ATOM 15 SG CYS A 2 9.237 -11.361 4.038 1.00 0.00 S ATOM 0 H CYS A 2 6.102 -14.077 4.846 1.00 0.00 H new ATOM 0 HA CYS A 2 6.547 -12.168 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.648 -13.602 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.086 -13.500 2.964 1.00 0.00 H new ATOM 20 N CYS A 3 7.324 -13.430 0.933 1.00 0.00 N ATOM 21 CA CYS A 3 7.048 -13.309 -0.492 1.00 0.00 C ATOM 22 C CYS A 3 5.554 -13.358 -0.835 1.00 0.00 C ATOM 23 O CYS A 3 5.164 -12.821 -1.869 1.00 0.00 O ATOM 24 CB CYS A 3 7.752 -14.485 -1.157 1.00 0.00 C ATOM 25 SG CYS A 3 7.756 -14.524 -2.950 1.00 0.00 S ATOM 0 H CYS A 3 7.987 -14.176 1.143 1.00 0.00 H new ATOM 0 HA CYS A 3 7.401 -12.338 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.787 -14.497 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.288 -15.404 -0.799 1.00 0.00 H new ATOM 30 N SER A 4 4.699 -13.922 0.019 1.00 0.00 N ATOM 31 CA SER A 4 3.250 -13.847 -0.140 1.00 0.00 C ATOM 32 C SER A 4 2.688 -12.422 -0.025 1.00 0.00 C ATOM 33 O SER A 4 1.523 -12.175 -0.345 1.00 0.00 O ATOM 34 CB SER A 4 2.617 -14.789 0.890 1.00 0.00 C ATOM 35 OG SER A 4 3.157 -14.584 2.192 1.00 0.00 O ATOM 0 H SER A 4 4.995 -14.445 0.843 1.00 0.00 H new ATOM 0 HA SER A 4 2.997 -14.157 -1.154 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.539 -14.631 0.914 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.781 -15.823 0.587 1.00 0.00 H new ATOM 0 HG SER A 4 2.442 -14.656 2.858 1.00 0.00 H new ATOM 41 N ASN A 5 3.481 -11.496 0.507 1.00 0.00 N ATOM 42 CA ASN A 5 3.152 -10.096 0.733 1.00 0.00 C ATOM 43 C ASN A 5 3.864 -9.178 -0.266 1.00 0.00 C ATOM 44 O ASN A 5 5.012 -9.463 -0.633 1.00 0.00 O ATOM 45 CB ASN A 5 3.522 -9.745 2.179 1.00 0.00 C ATOM 46 CG ASN A 5 2.797 -8.506 2.662 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.391 -7.444 2.794 1.00 0.00 O ATOM 48 ND2 ASN A 5 1.507 -8.610 2.930 1.00 0.00 N ATOM 0 H ASN A 5 4.429 -11.720 0.810 1.00 0.00 H new ATOM 0 HA ASN A 5 2.084 -9.943 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.279 -10.585 2.830 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.598 -9.587 2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.986 -7.795 3.254 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.032 -9.505 2.813 1.00 0.00 H new ATOM 55 N PRO A 6 3.274 -8.033 -0.656 1.00 0.00 N ATOM 56 CA PRO A 6 3.981 -6.972 -1.361 1.00 0.00 C ATOM 57 C PRO A 6 4.871 -6.203 -0.373 1.00 0.00 C ATOM 58 O PRO A 6 4.660 -5.016 -0.104 1.00 0.00 O ATOM 59 CB PRO A 6 2.889 -6.119 -2.012 1.00 0.00 C ATOM 60 CG PRO A 6 1.680 -6.292 -1.097 1.00 0.00 C ATOM 61 CD PRO A 6 1.884 -7.655 -0.437 1.00 0.00 C ATOM 0 HA PRO A 6 4.661 -7.334 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.189 -5.073 -2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.672 -6.456 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.629 -5.496 -0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.748 -6.261 -1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.662 -7.604 0.629 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.211 -8.396 -0.868 1.00 0.00 H new ATOM 69 N ARG A 7 5.865 -6.883 0.196 1.00 0.00 N ATOM 70 CA ARG A 7 6.949 -6.299 0.971 1.00 0.00 C ATOM 71 C ARG A 7 8.260 -7.065 0.785 1.00 0.00 C ATOM 72 O ARG A 7 9.326 -6.493 1.005 1.00 0.00 O ATOM 73 CB ARG A 7 6.520 -6.270 2.443 1.00 0.00 C ATOM 74 CG ARG A 7 7.454 -5.370 3.253 1.00 0.00 C ATOM 75 CD ARG A 7 6.905 -5.050 4.640 1.00 0.00 C ATOM 76 NE ARG A 7 7.001 -6.175 5.578 1.00 0.00 N ATOM 77 CZ ARG A 7 7.007 -6.064 6.911 1.00 0.00 C ATOM 78 NH1 ARG A 7 6.804 -4.886 7.496 1.00 0.00 N ATOM 79 NH2 ARG A 7 7.224 -7.144 7.648 1.00 0.00 N ATOM 0 H ARG A 7 5.936 -7.898 0.124 1.00 0.00 H new ATOM 0 HA ARG A 7 7.142 -5.285 0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.495 -5.907 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.533 -7.280 2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.424 -5.857 3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.619 -4.440 2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.447 -4.198 5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.861 -4.750 4.549 1.00 0.00 H new ATOM 0 HE ARG A 7 7.068 -7.113 5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.642 -4.055 6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.811 -4.814 8.513 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.384 -8.045 7.198 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.231 -7.074 8.666 1.00 0.00 H new ATOM 93 N CYS A 8 8.196 -8.349 0.418 1.00 0.00 N ATOM 94 CA CYS A 8 9.349 -9.238 0.317 1.00 0.00 C ATOM 95 C CYS A 8 9.775 -9.558 -1.114 1.00 0.00 C ATOM 96 O CYS A 8 10.598 -10.452 -1.320 1.00 0.00 O ATOM 97 CB CYS A 8 9.083 -10.497 1.147 1.00 0.00 C ATOM 98 SG CYS A 8 10.335 -10.929 2.375 1.00 0.00 S ATOM 0 H CYS A 8 7.317 -8.807 0.178 1.00 0.00 H new ATOM 0 HA CYS A 8 10.209 -8.707 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.130 -10.373 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.970 -11.339 0.464 1.00 0.00 H new ATOM 103 N ALA A 9 9.243 -8.841 -2.103 1.00 0.00 N ATOM 104 CA ALA A 9 9.537 -9.055 -3.524 1.00 0.00 C ATOM 105 C ALA A 9 10.964 -8.622 -3.916 1.00 0.00 C ATOM 106 O ALA A 9 11.306 -8.574 -5.099 1.00 0.00 O ATOM 107 CB ALA A 9 8.485 -8.364 -4.397 1.00 0.00 C ATOM 0 H ALA A 9 8.583 -8.081 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 9 9.490 -10.130 -3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.717 -8.532 -5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.500 -8.774 -4.173 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.488 -7.294 -4.192 1.00 0.00 H new ATOM 113 N TRP A 10 11.801 -8.291 -2.930 1.00 0.00 N ATOM 114 CA TRP A 10 13.218 -8.006 -3.026 1.00 0.00 C ATOM 115 C TRP A 10 13.930 -9.182 -3.714 1.00 0.00 C ATOM 116 O TRP A 10 14.658 -8.978 -4.679 1.00 0.00 O ATOM 117 CB TRP A 10 13.696 -7.821 -1.578 1.00 0.00 C ATOM 118 CG TRP A 10 13.305 -6.555 -0.868 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.507 -5.573 -1.347 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.681 -6.127 0.476 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.391 -4.563 -0.415 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.105 -4.846 0.726 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.481 -6.678 1.501 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.319 -4.144 1.922 1.00 0.00 C ATOM 125 CZ3 TRP A 10 14.712 -5.979 2.701 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.135 -4.715 2.913 1.00 0.00 C ATOM 0 H TRP A 10 11.469 -8.211 -1.969 1.00 0.00 H new ATOM 0 HA TRP A 10 13.433 -7.117 -3.619 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.325 -8.662 -0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.784 -7.885 -1.573 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.031 -5.579 -2.316 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.844 -3.713 -0.554 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.924 -7.653 1.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.863 -3.178 2.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.337 -6.417 3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.318 -4.184 3.835 1.00 0.00 H new ATOM 137 N ARG A 11 13.632 -10.410 -3.279 1.00 0.00 N ATOM 138 CA ARG A 11 13.984 -11.711 -3.857 1.00 0.00 C ATOM 139 C ARG A 11 13.216 -12.724 -3.005 1.00 0.00 C ATOM 140 O ARG A 11 13.801 -13.379 -2.138 1.00 0.00 O ATOM 141 CB ARG A 11 15.490 -12.077 -3.807 1.00 0.00 C ATOM 142 CG ARG A 11 16.499 -11.280 -4.645 1.00 0.00 C ATOM 143 CD ARG A 11 17.795 -12.073 -4.896 1.00 0.00 C ATOM 144 NE ARG A 11 18.272 -12.820 -3.713 1.00 0.00 N ATOM 145 CZ ARG A 11 19.038 -12.386 -2.706 1.00 0.00 C ATOM 146 NH1 ARG A 11 19.513 -11.148 -2.687 1.00 0.00 N ATOM 147 NH2 ARG A 11 19.337 -13.192 -1.695 1.00 0.00 N ATOM 0 H ARG A 11 13.083 -10.530 -2.428 1.00 0.00 H new ATOM 0 HA ARG A 11 13.736 -11.699 -4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.806 -12.008 -2.766 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.580 -13.123 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.046 -11.013 -5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.738 -10.347 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.629 -12.773 -5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.576 -11.384 -5.219 1.00 0.00 H new ATOM 0 HE ARG A 11 17.978 -13.795 -3.657 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.296 -10.507 -3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.095 -10.837 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.982 -14.148 -1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.922 -12.855 -0.930 1.00 0.00 H new ATOM 161 N CYS A 12 11.895 -12.762 -3.204 1.00 0.00 N ATOM 162 CA CYS A 12 10.908 -13.655 -2.608 1.00 0.00 C ATOM 163 C CYS A 12 11.267 -14.019 -1.167 1.00 0.00 C ATOM 164 O CYS A 12 11.371 -15.185 -0.789 1.00 0.00 O ATOM 165 CB CYS A 12 10.707 -14.844 -3.565 1.00 0.00 C ATOM 166 SG CYS A 12 9.234 -15.870 -3.316 1.00 0.00 S ATOM 0 H CYS A 12 11.453 -12.105 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 12 9.942 -13.162 -2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.680 -14.457 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.583 -15.488 -3.492 1.00 0.00 H new HETATM 171 N NH2 A 13 11.428 -13.005 -0.331 1.00 0.00 N TER 174 NH2 A 13