USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 93 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 11 GLN :FLIP amide:sc= 1.13 F(o=-0.15,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -3.402 -5.935 9.140 1.00 0.00 N ATOM 8 CA CYS A 2 -2.304 -5.207 8.431 1.00 0.00 C ATOM 9 C CYS A 2 -2.882 -4.120 7.515 1.00 0.00 C ATOM 10 O CYS A 2 -3.233 -4.376 6.378 1.00 0.00 O ATOM 11 CB CYS A 2 -1.583 -6.277 7.610 1.00 0.00 C ATOM 12 SG CYS A 2 0.060 -5.675 7.143 1.00 0.00 S ATOM 0 HA CYS A 2 -1.631 -4.704 9.126 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.494 -7.196 8.189 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.161 -6.517 6.718 1.00 0.00 H new ATOM 17 N ARG A 3 -2.985 -2.910 8.003 1.00 0.00 N ATOM 18 CA ARG A 3 -3.537 -1.803 7.165 1.00 0.00 C ATOM 19 C ARG A 3 -2.406 -0.925 6.618 1.00 0.00 C ATOM 20 O ARG A 3 -1.553 -0.471 7.354 1.00 0.00 O ATOM 21 CB ARG A 3 -4.418 -0.994 8.114 1.00 0.00 C ATOM 22 CG ARG A 3 -5.820 -1.600 8.161 1.00 0.00 C ATOM 23 CD ARG A 3 -6.774 -0.610 8.829 1.00 0.00 C ATOM 24 NE ARG A 3 -8.104 -0.894 8.226 1.00 0.00 N ATOM 25 CZ ARG A 3 -9.095 -1.276 8.983 1.00 0.00 C ATOM 26 NH1 ARG A 3 -9.542 -0.485 9.919 1.00 0.00 N ATOM 27 NH2 ARG A 3 -9.637 -2.449 8.805 1.00 0.00 N ATOM 0 H ARG A 3 -2.710 -2.641 8.948 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.090 -2.180 6.305 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.981 -0.986 9.113 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.471 0.043 7.781 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.164 -1.830 7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.805 -2.539 8.715 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.793 -0.748 9.910 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.468 0.420 8.644 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.241 -0.790 7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.117 0.431 10.058 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.317 -0.783 10.511 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.286 -3.067 8.074 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.412 -2.748 9.397 1.00 0.00 H new ATOM 41 N TRP A 4 -2.400 -0.675 5.335 1.00 0.00 N ATOM 42 CA TRP A 4 -1.321 0.177 4.734 1.00 0.00 C ATOM 43 C TRP A 4 -1.679 1.666 4.841 1.00 0.00 C ATOM 44 O TRP A 4 -2.626 2.128 4.239 1.00 0.00 O ATOM 45 CB TRP A 4 -1.269 -0.233 3.259 1.00 0.00 C ATOM 46 CG TRP A 4 -0.884 -1.672 3.137 1.00 0.00 C ATOM 47 CD1 TRP A 4 0.033 -2.303 3.907 1.00 0.00 C ATOM 48 CD2 TRP A 4 -1.385 -2.671 2.199 1.00 0.00 C ATOM 49 NE1 TRP A 4 0.122 -3.622 3.507 1.00 0.00 N ATOM 50 CE2 TRP A 4 -0.731 -3.899 2.457 1.00 0.00 C ATOM 51 CE3 TRP A 4 -2.335 -2.630 1.161 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -1.008 -5.046 1.712 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -2.615 -3.783 0.410 1.00 0.00 C ATOM 54 CH2 TRP A 4 -1.954 -4.988 0.686 1.00 0.00 C ATOM 0 H TRP A 4 -3.094 -1.022 4.674 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.368 0.038 5.245 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.241 -0.068 2.794 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.551 0.390 2.726 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.602 -1.849 4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.743 -4.309 3.935 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.851 -1.707 0.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.495 -5.972 1.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.344 -3.741 -0.385 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.176 -5.871 0.106 1.00 0.00 H new ATOM 65 N LEU A 5 -0.922 2.423 5.592 1.00 0.00 N ATOM 66 CA LEU A 5 -1.217 3.882 5.719 1.00 0.00 C ATOM 67 C LEU A 5 -0.601 4.652 4.544 1.00 0.00 C ATOM 68 O LEU A 5 0.244 4.143 3.829 1.00 0.00 O ATOM 69 CB LEU A 5 -0.583 4.291 7.046 1.00 0.00 C ATOM 70 CG LEU A 5 -1.397 3.683 8.188 1.00 0.00 C ATOM 71 CD1 LEU A 5 -0.541 3.611 9.453 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.629 4.551 8.451 1.00 0.00 C ATOM 0 H LEU A 5 -0.114 2.095 6.122 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.285 4.100 5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.450 3.946 7.093 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.561 5.377 7.135 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.712 2.677 7.912 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.126 3.177 10.264 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.335 2.990 9.265 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.221 4.615 9.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.211 4.119 9.265 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.313 5.558 8.725 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.242 4.595 7.551 1.00 0.00 H new ATOM 84 N ARG A 6 -1.011 5.878 4.339 1.00 0.00 N ATOM 85 CA ARG A 6 -0.449 6.672 3.206 1.00 0.00 C ATOM 86 C ARG A 6 1.003 7.036 3.511 1.00 0.00 C ATOM 87 O ARG A 6 1.801 7.254 2.620 1.00 0.00 O ATOM 88 CB ARG A 6 -1.307 7.940 3.139 1.00 0.00 C ATOM 89 CG ARG A 6 -2.610 7.654 2.390 1.00 0.00 C ATOM 90 CD ARG A 6 -3.381 8.966 2.202 1.00 0.00 C ATOM 91 NE ARG A 6 -2.965 9.471 0.865 1.00 0.00 N ATOM 92 CZ ARG A 6 -3.848 9.610 -0.085 1.00 0.00 C ATOM 93 NH1 ARG A 6 -4.951 10.271 0.140 1.00 0.00 N ATOM 94 NH2 ARG A 6 -3.629 9.089 -1.260 1.00 0.00 N ATOM 0 H ARG A 6 -1.708 6.362 4.905 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.464 6.122 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.527 8.293 4.146 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.756 8.735 2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.395 7.202 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.215 6.939 2.948 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.458 8.800 2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.138 9.682 2.987 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.988 9.709 0.691 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.123 10.679 1.059 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.641 10.379 -0.603 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.767 8.573 -1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.320 9.198 -2.003 1.00 0.00 H new ATOM 108 N GLY A 7 1.353 7.084 4.766 1.00 0.00 N ATOM 109 CA GLY A 7 2.755 7.417 5.148 1.00 0.00 C ATOM 110 C GLY A 7 3.509 6.121 5.454 1.00 0.00 C ATOM 111 O GLY A 7 4.386 6.089 6.293 1.00 0.00 O ATOM 0 H GLY A 7 0.724 6.906 5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.247 7.957 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.762 8.072 6.019 1.00 0.00 H new ATOM 115 N ASP A 8 3.167 5.047 4.782 1.00 0.00 N ATOM 116 CA ASP A 8 3.864 3.747 5.039 1.00 0.00 C ATOM 117 C ASP A 8 4.007 2.946 3.743 1.00 0.00 C ATOM 118 O ASP A 8 3.101 2.884 2.936 1.00 0.00 O ATOM 119 CB ASP A 8 2.964 2.995 6.015 1.00 0.00 C ATOM 120 CG ASP A 8 3.715 1.779 6.557 1.00 0.00 C ATOM 121 OD1 ASP A 8 3.923 0.848 5.795 1.00 0.00 O ATOM 122 OD2 ASP A 8 4.070 1.798 7.723 1.00 0.00 O ATOM 0 H ASP A 8 2.438 5.015 4.069 1.00 0.00 H new ATOM 0 HA ASP A 8 4.868 3.902 5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.669 3.650 6.835 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.049 2.679 5.514 1.00 0.00 H new ATOM 127 N TRP A 9 5.143 2.336 3.541 1.00 0.00 N ATOM 128 CA TRP A 9 5.356 1.533 2.305 1.00 0.00 C ATOM 129 C TRP A 9 4.955 0.065 2.543 1.00 0.00 C ATOM 130 O TRP A 9 3.786 -0.262 2.597 1.00 0.00 O ATOM 131 CB TRP A 9 6.838 1.692 1.991 1.00 0.00 C ATOM 132 CG TRP A 9 6.977 2.887 1.101 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.253 2.866 -0.224 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.796 4.284 1.458 1.00 0.00 C ATOM 135 NE1 TRP A 9 7.287 4.169 -0.691 1.00 0.00 N ATOM 136 CE2 TRP A 9 7.009 5.079 0.312 1.00 0.00 C ATOM 137 CE3 TRP A 9 6.482 4.925 2.661 1.00 0.00 C ATOM 138 CZ2 TRP A 9 6.912 6.470 0.358 1.00 0.00 C ATOM 139 CZ3 TRP A 9 6.380 6.323 2.719 1.00 0.00 C ATOM 140 CH2 TRP A 9 6.597 7.096 1.570 1.00 0.00 C ATOM 0 H TRP A 9 5.936 2.360 4.182 1.00 0.00 H new ATOM 0 HA TRP A 9 4.743 1.866 1.467 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.413 1.826 2.907 1.00 0.00 H new ATOM 0 HB3 TRP A 9 7.225 0.799 1.499 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.419 1.980 -0.818 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.492 4.426 -1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.317 4.339 3.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.078 7.058 -0.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.133 6.806 3.653 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.521 8.172 1.620 1.00 0.00 H new ATOM 151 N ARG A 10 5.908 -0.821 2.673 1.00 0.00 N ATOM 152 CA ARG A 10 5.576 -2.264 2.904 1.00 0.00 C ATOM 153 C ARG A 10 5.739 -2.654 4.382 1.00 0.00 C ATOM 154 O ARG A 10 6.347 -3.657 4.699 1.00 0.00 O ATOM 155 CB ARG A 10 6.567 -3.036 2.032 1.00 0.00 C ATOM 156 CG ARG A 10 5.986 -4.410 1.697 1.00 0.00 C ATOM 157 CD ARG A 10 6.396 -4.811 0.278 1.00 0.00 C ATOM 158 NE ARG A 10 5.819 -6.171 0.080 1.00 0.00 N ATOM 159 CZ ARG A 10 6.415 -7.024 -0.708 1.00 0.00 C ATOM 160 NH1 ARG A 10 7.664 -7.340 -0.500 1.00 0.00 N ATOM 161 NH2 ARG A 10 5.763 -7.561 -1.702 1.00 0.00 N ATOM 0 H ARG A 10 6.905 -0.610 2.629 1.00 0.00 H new ATOM 0 HA ARG A 10 4.538 -2.481 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.770 -2.482 1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.517 -3.148 2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.343 -5.151 2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.899 -4.386 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.009 -4.107 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.480 -4.823 0.169 1.00 0.00 H new ATOM 0 HE ARG A 10 4.959 -6.435 0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.173 -6.921 0.278 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.131 -8.006 -1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.787 -7.314 -1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.230 -8.227 -2.317 1.00 0.00 H new ATOM 175 N GLN A 11 5.213 -1.874 5.286 1.00 0.00 N ATOM 176 CA GLN A 11 5.354 -2.210 6.744 1.00 0.00 C ATOM 177 C GLN A 11 4.071 -2.852 7.299 1.00 0.00 C ATOM 178 O GLN A 11 3.003 -2.280 7.219 1.00 0.00 O ATOM 179 CB GLN A 11 5.616 -0.870 7.429 1.00 0.00 C ATOM 180 CG GLN A 11 6.248 -1.112 8.800 1.00 0.00 C ATOM 181 CD GLN A 11 6.819 0.203 9.333 1.00 0.00 C ATOM 182 OE1 GLN A 11 8.025 0.224 9.829 1.00 0.00 O flip ATOM 183 NE2 GLN A 11 6.159 1.223 9.296 1.00 0.00 N flip ATOM 0 H GLN A 11 4.692 -1.020 5.086 1.00 0.00 H new ATOM 0 HA GLN A 11 6.153 -2.932 6.914 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.277 -0.259 6.815 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.683 -0.318 7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.503 -1.505 9.492 1.00 0.00 H new ATOM 0 HG3 GLN A 11 7.037 -1.860 8.722 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.216 1.206 8.908 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.548 2.096 9.653 1.00 0.00 H new ATOM 192 N CYS A 12 4.170 -4.023 7.881 1.00 0.00 N ATOM 193 CA CYS A 12 2.953 -4.679 8.460 1.00 0.00 C ATOM 194 C CYS A 12 3.030 -4.691 9.993 1.00 0.00 C ATOM 195 O CYS A 12 3.911 -5.299 10.567 1.00 0.00 O ATOM 196 CB CYS A 12 2.961 -6.105 7.907 1.00 0.00 C ATOM 197 SG CYS A 12 1.336 -6.863 8.167 1.00 0.00 S ATOM 0 H CYS A 12 5.037 -4.552 7.980 1.00 0.00 H new ATOM 0 HA CYS A 12 2.038 -4.149 8.195 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.203 -6.093 6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.733 -6.694 8.403 1.00 0.00 H new