USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 TRP N :NH3+ 141:sc= 0.0187 (180deg=0) USER MOD Single : A 4 SER OG : rot -52:sc= 0.101 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -134:sc= -0.665 (180deg=-1.84!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0108 X(o=-0.011,f=-0.015) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.187 0.773 -0.079 1.00 3.34 N ATOM 2 CA TRP A 1 1.951 0.695 -1.318 1.00 3.41 C ATOM 3 C TRP A 1 1.649 -0.600 -2.062 1.00 22.13 C ATOM 4 O TRP A 1 1.476 -1.655 -1.450 1.00 51.05 O ATOM 5 CB TRP A 1 3.449 0.792 -1.024 1.00 14.55 C ATOM 6 CG TRP A 1 4.293 0.873 -2.262 1.00 13.41 C ATOM 7 CD1 TRP A 1 4.836 2.000 -2.809 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.685 -0.216 -3.104 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.545 1.676 -3.942 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.468 0.324 -4.144 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.454 -1.594 -3.080 1.00 63.42 C ATOM 12 CZ2 TRP A 1 6.017 -0.467 -5.149 1.00 13.15 C ATOM 13 CZ3 TRP A 1 5.001 -2.378 -4.078 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.775 -1.813 -5.100 1.00 12.42 C ATOM 0 H1 TRP A 1 1.779 1.189 0.668 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.347 1.368 -0.226 1.00 3.34 H new ATOM 0 H3 TRP A 1 0.890 -0.182 0.206 1.00 3.34 H new ATOM 0 HA TRP A 1 1.657 1.532 -1.951 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.635 1.672 -0.408 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.755 -0.076 -0.440 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.725 2.998 -2.411 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.047 2.336 -4.536 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.859 -2.038 -2.296 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.613 -0.034 -5.939 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.829 -3.444 -4.070 1.00 53.41 H new ATOM 0 HH2 TRP A 1 6.189 -2.453 -5.865 1.00 12.42 H new ATOM 25 N CYS A 2 1.586 -0.516 -3.387 1.00 41.32 N ATOM 26 CA CYS A 2 1.304 -1.682 -4.216 1.00 45.14 C ATOM 27 C CYS A 2 2.166 -1.675 -5.475 1.00 74.40 C ATOM 28 O CYS A 2 2.879 -0.709 -5.746 1.00 65.22 O ATOM 29 CB CYS A 2 -0.177 -1.715 -4.599 1.00 43.33 C ATOM 30 SG CYS A 2 -1.207 -2.733 -3.495 1.00 74.12 S ATOM 0 H CYS A 2 1.727 0.348 -3.910 1.00 41.32 H new ATOM 0 HA CYS A 2 1.543 -2.575 -3.638 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.563 -0.696 -4.602 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.270 -2.094 -5.617 1.00 43.33 H new ATOM 35 N ALA A 3 2.096 -2.760 -6.240 1.00 35.32 N ATOM 36 CA ALA A 3 2.868 -2.879 -7.470 1.00 62.01 C ATOM 37 C ALA A 3 2.422 -1.846 -8.500 1.00 50.21 C ATOM 38 O ALA A 3 1.234 -1.547 -8.619 1.00 22.33 O ATOM 39 CB ALA A 3 2.739 -4.284 -8.040 1.00 12.31 C ATOM 0 H ALA A 3 1.512 -3.569 -6.029 1.00 35.32 H new ATOM 0 HA ALA A 3 3.915 -2.689 -7.233 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.321 -4.359 -8.959 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.112 -5.007 -7.314 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.691 -4.494 -8.256 1.00 12.31 H new ATOM 45 N SER A 4 3.382 -1.303 -9.242 1.00 12.13 N ATOM 46 CA SER A 4 3.088 -0.300 -10.258 1.00 14.13 C ATOM 47 C SER A 4 2.271 0.846 -9.670 1.00 5.10 C ATOM 48 O SER A 4 1.437 1.441 -10.350 1.00 65.25 O ATOM 49 CB SER A 4 2.331 -0.934 -11.427 1.00 53.50 C ATOM 50 OG SER A 4 2.409 -0.122 -12.585 1.00 24.24 O ATOM 0 H SER A 4 4.370 -1.541 -9.158 1.00 12.13 H new ATOM 0 HA SER A 4 4.034 0.101 -10.622 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.745 -1.919 -11.641 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.287 -1.081 -11.151 1.00 53.50 H new ATOM 0 HG SER A 4 2.129 0.791 -12.364 1.00 24.24 H new ATOM 56 N GLY A 5 2.517 1.149 -8.399 1.00 74.25 N ATOM 57 CA GLY A 5 1.797 2.223 -7.739 1.00 54.24 C ATOM 58 C GLY A 5 0.299 1.990 -7.720 1.00 20.44 C ATOM 59 O GLY A 5 -0.482 2.934 -7.606 1.00 51.23 O ATOM 0 H GLY A 5 3.202 0.670 -7.814 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.159 2.324 -6.716 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.009 3.164 -8.246 1.00 54.24 H new ATOM 63 N CYS A 6 -0.103 0.728 -7.833 1.00 51.44 N ATOM 64 CA CYS A 6 -1.516 0.373 -7.831 1.00 22.12 C ATOM 65 C CYS A 6 -2.206 0.893 -6.573 1.00 32.42 C ATOM 66 O CYS A 6 -1.565 1.473 -5.696 1.00 41.43 O ATOM 67 CB CYS A 6 -1.683 -1.146 -7.927 1.00 62.14 C ATOM 68 SG CYS A 6 -1.791 -1.776 -9.632 1.00 73.32 S ATOM 0 H CYS A 6 0.531 -0.066 -7.927 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.983 0.839 -8.699 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.842 -1.626 -7.427 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.584 -1.437 -7.386 1.00 62.14 H new ATOM 73 N ARG A 7 -3.515 0.680 -6.491 1.00 23.04 N ATOM 74 CA ARG A 7 -4.292 1.127 -5.341 1.00 41.31 C ATOM 75 C ARG A 7 -4.788 -0.063 -4.524 1.00 21.14 C ATOM 76 O ARG A 7 -5.546 -0.896 -5.018 1.00 45.42 O ATOM 77 CB ARG A 7 -5.480 1.974 -5.800 1.00 43.14 C ATOM 78 CG ARG A 7 -5.106 3.401 -6.164 1.00 71.51 C ATOM 79 CD ARG A 7 -6.246 4.113 -6.875 1.00 54.43 C ATOM 80 NE ARG A 7 -5.922 5.505 -7.173 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.768 6.348 -7.755 1.00 3.22 C ATOM 82 NH1 ARG A 7 -7.982 5.943 -8.098 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -6.399 7.601 -7.994 1.00 14.11 N ATOM 0 H ARG A 7 -4.060 0.200 -7.207 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.643 1.734 -4.710 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.943 1.497 -6.664 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.228 1.994 -5.008 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.840 3.950 -5.261 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.224 3.395 -6.804 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.479 3.589 -7.802 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.141 4.074 -6.254 1.00 54.43 H new ATOM 0 HE ARG A 7 -4.996 5.849 -6.921 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.269 4.982 -7.915 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -8.629 6.593 -8.545 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -5.466 7.917 -7.731 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -7.049 8.248 -8.441 1.00 14.11 H new ATOM 97 N LYS A 8 -4.352 -0.134 -3.270 1.00 1.13 N ATOM 98 CA LYS A 8 -4.752 -1.220 -2.382 1.00 71.30 C ATOM 99 C LYS A 8 -6.270 -1.340 -2.317 1.00 21.10 C ATOM 100 O LYS A 8 -6.991 -0.369 -2.550 1.00 70.40 O ATOM 101 CB LYS A 8 -4.187 -0.992 -0.979 1.00 72.54 C ATOM 102 CG LYS A 8 -3.181 -2.046 -0.548 1.00 44.53 C ATOM 103 CD LYS A 8 -3.235 -2.291 0.950 1.00 70.32 C ATOM 104 CE LYS A 8 -2.441 -3.527 1.342 1.00 5.21 C ATOM 105 NZ LYS A 8 -2.642 -3.885 2.773 1.00 31.55 N1+ ATOM 0 H LYS A 8 -3.722 0.547 -2.846 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.350 -2.150 -2.783 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -3.711 -0.012 -0.943 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.010 -0.973 -0.264 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.380 -2.978 -1.077 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.177 -1.728 -0.829 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.840 -1.422 1.476 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -4.272 -2.409 1.263 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.740 -4.365 0.713 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.381 -3.352 1.157 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -2.084 -4.733 3.000 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -2.333 -3.095 3.375 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -3.650 -4.078 2.944 1.00 31.55 H new ATOM 119 N LYS A 9 -6.752 -2.536 -2.000 1.00 71.40 N ATOM 120 CA LYS A 9 -8.185 -2.784 -1.901 1.00 54.21 C ATOM 121 C LYS A 9 -8.528 -3.488 -0.591 1.00 13.31 C ATOM 122 O LYS A 9 -7.650 -4.029 0.081 1.00 11.22 O ATOM 123 CB LYS A 9 -8.660 -3.629 -3.085 1.00 75.11 C ATOM 124 CG LYS A 9 -8.114 -3.163 -4.424 1.00 0.41 C ATOM 125 CD LYS A 9 -8.501 -4.111 -5.546 1.00 54.23 C ATOM 126 CE LYS A 9 -7.873 -5.483 -5.359 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.785 -6.419 -4.645 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.170 -3.351 -1.807 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.696 -1.821 -1.920 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.364 -4.665 -2.923 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.749 -3.610 -3.120 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.492 -2.164 -4.644 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.028 -3.088 -4.369 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.586 -4.209 -5.583 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.186 -3.693 -6.502 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.615 -5.900 -6.333 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.944 -5.383 -4.798 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.257 -6.920 -3.902 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.565 -5.883 -4.214 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.172 -7.109 -5.320 1.00 3.32 H new ATOM 141 N ARG A 10 -9.808 -3.477 -0.237 1.00 42.35 N ATOM 142 CA ARG A 10 -10.266 -4.114 0.993 1.00 52.01 C ATOM 143 C ARG A 10 -9.859 -5.585 1.026 1.00 11.11 C ATOM 144 O ARG A 10 -9.512 -6.120 2.079 1.00 74.55 O ATOM 145 CB ARG A 10 -11.785 -3.991 1.121 1.00 51.12 C ATOM 146 CG ARG A 10 -12.303 -2.580 0.893 1.00 13.14 C ATOM 147 CD ARG A 10 -13.709 -2.408 1.446 1.00 34.00 C ATOM 148 NE ARG A 10 -14.438 -1.341 0.765 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.187 -0.048 0.945 1.00 24.23 C ATOM 150 NH1 ARG A 10 -13.231 0.334 1.779 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.893 0.863 0.288 1.00 23.03 N ATOM 0 H ARG A 10 -10.547 -3.034 -0.784 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.795 -3.605 1.834 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.257 -4.663 0.404 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.086 -4.323 2.115 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.633 -1.864 1.369 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.301 -2.358 -0.174 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.257 -3.345 1.342 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.655 -2.187 2.512 1.00 34.00 H new ATOM 0 HE ARG A 10 -15.180 -1.602 0.116 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -12.686 -0.365 2.284 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -13.040 1.327 1.916 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.629 0.571 -0.356 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -14.700 1.855 0.426 1.00 23.03 H new ATOM 165 N HIS A 11 -9.906 -6.233 -0.133 1.00 63.14 N ATOM 166 CA HIS A 11 -9.541 -7.642 -0.236 1.00 63.21 C ATOM 167 C HIS A 11 -8.059 -7.843 0.059 1.00 34.14 C ATOM 168 O HIS A 11 -7.623 -8.950 0.372 1.00 62.34 O ATOM 169 CB HIS A 11 -9.873 -8.175 -1.631 1.00 2.34 C ATOM 170 CG HIS A 11 -11.342 -8.323 -1.882 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.935 -9.531 -2.181 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.338 -7.407 -1.876 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.234 -9.353 -2.350 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.503 -8.072 -2.169 1.00 71.45 N ATOM 0 H HIS A 11 -10.193 -5.806 -1.014 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.118 -8.197 0.504 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.451 -7.502 -2.378 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.391 -9.143 -1.765 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.236 -6.350 -1.678 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.952 -10.122 -2.594 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.427 -7.646 -2.236 1.00 71.45 H new ATOM 182 N GLY A 12 -7.288 -6.764 -0.044 1.00 2.32 N ATOM 183 CA GLY A 12 -5.862 -6.845 0.214 1.00 52.31 C ATOM 184 C GLY A 12 -5.039 -6.802 -1.057 1.00 72.04 C ATOM 185 O GLY A 12 -3.839 -6.532 -1.021 1.00 53.04 O ATOM 0 H GLY A 12 -7.625 -5.836 -0.301 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.566 -6.021 0.863 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.645 -7.768 0.752 1.00 52.31 H new ATOM 189 N GLY A 13 -5.684 -7.073 -2.188 1.00 52.32 N ATOM 190 CA GLY A 13 -4.988 -7.061 -3.461 1.00 72.10 C ATOM 191 C GLY A 13 -4.632 -5.659 -3.914 1.00 54.41 C ATOM 192 O GLY A 13 -4.728 -4.705 -3.141 1.00 73.41 O ATOM 0 H GLY A 13 -6.677 -7.301 -2.245 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.078 -7.655 -3.380 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.612 -7.536 -4.217 1.00 72.10 H new ATOM 196 N CYS A 14 -4.219 -5.531 -5.171 1.00 62.11 N ATOM 197 CA CYS A 14 -3.845 -4.236 -5.727 1.00 14.51 C ATOM 198 C CYS A 14 -4.650 -3.933 -6.987 1.00 15.33 C ATOM 199 O CYS A 14 -4.554 -4.648 -7.984 1.00 61.41 O ATOM 200 CB CYS A 14 -2.349 -4.207 -6.044 1.00 44.31 C ATOM 201 SG CYS A 14 -1.277 -4.535 -4.607 1.00 42.51 S ATOM 0 H CYS A 14 -4.135 -6.310 -5.824 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.066 -3.471 -4.983 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.138 -4.946 -6.817 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.095 -3.231 -6.458 1.00 44.31 H new ATOM 206 N SER A 15 -5.442 -2.867 -6.934 1.00 43.14 N ATOM 207 CA SER A 15 -6.266 -2.470 -8.069 1.00 44.33 C ATOM 208 C SER A 15 -5.409 -1.870 -9.180 1.00 53.15 C ATOM 209 O SER A 15 -4.690 -0.893 -8.966 1.00 4.22 O ATOM 210 CB SER A 15 -7.328 -1.461 -7.627 1.00 62.42 C ATOM 211 OG SER A 15 -8.393 -1.400 -8.561 1.00 33.25 O ATOM 0 H SER A 15 -5.530 -2.263 -6.117 1.00 43.14 H new ATOM 0 HA SER A 15 -6.760 -3.361 -8.457 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.715 -1.741 -6.647 1.00 62.42 H new ATOM 0 HB3 SER A 15 -6.876 -0.475 -7.521 1.00 62.42 H new ATOM 0 HG SER A 15 -9.059 -0.750 -8.255 1.00 33.25 H new ATOM 217 N CYS A 16 -5.491 -2.462 -10.366 1.00 24.54 N ATOM 218 CA CYS A 16 -4.723 -1.989 -11.512 1.00 0.51 C ATOM 219 C CYS A 16 -5.620 -1.814 -12.734 1.00 2.04 C ATOM 220 O CYS A 16 -6.729 -2.347 -12.783 1.00 12.32 O ATOM 221 CB CYS A 16 -3.591 -2.966 -11.833 1.00 43.33 C ATOM 222 SG CYS A 16 -2.597 -3.453 -10.385 1.00 45.03 S ATOM 0 H CYS A 16 -6.082 -3.271 -10.559 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.295 -1.020 -11.255 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -4.016 -3.861 -12.287 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.934 -2.513 -12.576 1.00 43.33 H new HETATM 227 N NH2 A 17 -5.133 -1.064 -13.717 1.00 32.22 N TER 230 NH2 A 17