USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 1 LEU N :NH3+ -160:sc= -1.52 (180deg=-2.76!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.526 X(o=-0.53,f=-0.055) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.405 -6.428 -1.667 1.00 0.00 N ATOM 2 CA LEU A 1 -0.106 -6.991 -2.133 1.00 0.00 C ATOM 3 C LEU A 1 0.540 -6.032 -3.128 1.00 0.00 C ATOM 4 O LEU A 1 1.763 -5.920 -3.199 1.00 0.00 O ATOM 5 CB LEU A 1 -0.347 -8.343 -2.808 1.00 0.00 C ATOM 6 CG LEU A 1 -0.876 -9.341 -1.777 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.405 -9.324 -1.782 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.383 -10.747 -2.131 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.678 -6.880 -0.771 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.307 -5.403 -1.521 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.138 -6.607 -2.383 1.00 0.00 H new ATOM 0 HA LEU A 1 0.557 -7.126 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.062 -8.232 -3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.580 -8.713 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.514 -9.064 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.779 -10.036 -1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.759 -8.324 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.769 -9.600 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.759 -11.460 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.745 -11.021 -3.122 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.707 -10.762 -2.126 1.00 0.00 H new ATOM 22 N GLY A 2 -0.298 -5.342 -3.899 1.00 0.00 N ATOM 23 CA GLY A 2 0.202 -4.393 -4.891 1.00 0.00 C ATOM 24 C GLY A 2 0.999 -3.278 -4.223 1.00 0.00 C ATOM 25 O GLY A 2 2.022 -2.830 -4.742 1.00 0.00 O ATOM 0 H GLY A 2 -1.314 -5.420 -3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.831 -4.913 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.634 -3.966 -5.446 1.00 0.00 H new ATOM 29 N ALA A 3 0.520 -2.835 -3.064 1.00 0.00 N ATOM 30 CA ALA A 3 1.196 -1.769 -2.330 1.00 0.00 C ATOM 31 C ALA A 3 1.686 -2.277 -0.980 1.00 0.00 C ATOM 32 O ALA A 3 0.946 -2.281 0.004 1.00 0.00 O ATOM 33 CB ALA A 3 0.250 -0.591 -2.097 1.00 0.00 C ATOM 0 H ALA A 3 -0.324 -3.193 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 3 2.046 -1.442 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.773 0.193 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.087 -0.199 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.612 -0.925 -1.519 1.00 0.00 H new ATOM 39 N SER A 4 2.944 -2.702 -0.942 1.00 0.00 N ATOM 40 CA SER A 4 3.527 -3.206 0.298 1.00 0.00 C ATOM 41 C SER A 4 4.809 -2.461 0.619 1.00 0.00 C ATOM 42 O SER A 4 5.641 -2.205 -0.252 1.00 0.00 O ATOM 43 CB SER A 4 3.824 -4.701 0.190 1.00 0.00 C ATOM 44 OG SER A 4 2.600 -5.414 0.070 1.00 0.00 O ATOM 0 H SER A 4 3.574 -2.709 -1.744 1.00 0.00 H new ATOM 0 HA SER A 4 2.804 -3.046 1.098 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.459 -4.896 -0.675 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.371 -5.040 1.070 1.00 0.00 H new ATOM 0 HG SER A 4 2.786 -6.374 -0.001 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.105 1.887 1.00 0.00 N ATOM 51 CA TRP A 5 6.111 -1.374 2.346 1.00 0.00 C ATOM 52 C TRP A 5 7.369 -2.229 2.273 1.00 0.00 C ATOM 53 O TRP A 5 7.311 -3.447 2.101 1.00 0.00 O ATOM 54 CB TRP A 5 5.907 -0.915 3.789 1.00 0.00 C ATOM 55 CG TRP A 5 6.586 0.396 3.987 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.173 1.566 3.455 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.788 0.687 4.748 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.049 2.565 3.846 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.063 2.070 4.647 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.655 -0.110 5.511 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.166 2.642 5.283 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.764 0.460 6.152 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.020 1.834 6.038 1.00 0.00 C ATOM 0 H TRP A 5 4.263 -2.312 2.615 1.00 0.00 H new ATOM 0 HA TRP A 5 6.236 -0.511 1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.843 -0.823 4.007 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.311 -1.655 4.479 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.304 1.701 2.828 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.958 3.545 3.577 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.467 -1.169 5.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.358 3.701 5.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.425 -0.163 6.737 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.876 2.267 6.533 1.00 0.00 H new ATOM 74 N HIS A 6 8.505 -1.559 2.413 1.00 0.00 N ATOM 75 CA HIS A 6 9.798 -2.224 2.373 1.00 0.00 C ATOM 76 C HIS A 6 10.873 -1.272 2.893 1.00 0.00 C ATOM 77 O HIS A 6 11.715 -1.644 3.710 1.00 0.00 O ATOM 78 CB HIS A 6 10.135 -2.649 0.936 1.00 0.00 C ATOM 79 CG HIS A 6 10.366 -4.136 0.883 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.375 -4.705 0.122 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.723 -5.182 1.495 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.310 -6.037 0.294 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.320 -6.383 1.122 1.00 0.00 N ATOM 0 H HIS A 6 8.556 -0.550 2.556 1.00 0.00 H new ATOM 0 HA HIS A 6 9.760 -3.114 3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.321 -2.374 0.266 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.024 -2.121 0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.881 -5.088 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.977 -6.742 -0.180 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.058 -7.324 1.417 1.00 0.00 H new ATOM 91 N ARG A 7 10.819 -0.032 2.409 1.00 0.00 N ATOM 92 CA ARG A 7 11.774 0.997 2.820 1.00 0.00 C ATOM 93 C ARG A 7 11.520 2.290 2.031 1.00 0.00 C ATOM 94 O ARG A 7 11.002 2.245 0.916 1.00 0.00 O ATOM 95 CB ARG A 7 13.220 0.534 2.583 1.00 0.00 C ATOM 96 CG ARG A 7 13.858 0.136 3.918 1.00 0.00 C ATOM 97 CD ARG A 7 14.802 -1.054 3.714 1.00 0.00 C ATOM 98 NE ARG A 7 15.756 -0.790 2.630 1.00 0.00 N ATOM 99 CZ ARG A 7 15.604 -1.282 1.389 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.560 -2.000 1.053 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.515 -1.027 0.489 1.00 0.00 N ATOM 0 H ARG A 7 10.125 0.285 1.732 1.00 0.00 H new ATOM 0 HA ARG A 7 11.636 1.180 3.886 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.234 -0.312 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.797 1.333 2.117 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.408 0.980 4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.082 -0.124 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.343 -1.256 4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.222 -1.947 3.483 1.00 0.00 H new ATOM 0 HE ARG A 7 16.570 -0.208 2.828 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.835 -2.199 1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.473 -2.360 0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.328 -0.461 0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.414 -1.394 -0.457 1.00 0.00 H new ATOM 115 N PRO A 8 11.877 3.458 2.596 1.00 0.00 N ATOM 116 CA PRO A 8 11.668 4.752 1.918 1.00 0.00 C ATOM 117 C PRO A 8 12.804 5.123 0.967 1.00 0.00 C ATOM 118 O PRO A 8 13.335 6.233 1.011 1.00 0.00 O ATOM 119 CB PRO A 8 11.617 5.717 3.088 1.00 0.00 C ATOM 120 CG PRO A 8 12.375 5.069 4.245 1.00 0.00 C ATOM 121 CD PRO A 8 12.499 3.573 3.934 1.00 0.00 C ATOM 0 HA PRO A 8 10.781 4.750 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.070 6.671 2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.585 5.922 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.361 5.520 4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.845 5.223 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.539 3.248 3.925 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.981 2.963 4.674 1.00 0.00 H new ATOM 129 N ASP A 9 13.161 4.183 0.105 1.00 0.00 N ATOM 130 CA ASP A 9 14.232 4.410 -0.866 1.00 0.00 C ATOM 131 C ASP A 9 15.543 4.736 -0.156 1.00 0.00 C ATOM 132 O ASP A 9 15.556 5.118 1.014 1.00 0.00 O ATOM 133 CB ASP A 9 13.871 5.567 -1.799 1.00 0.00 C ATOM 134 CG ASP A 9 14.743 5.508 -3.047 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.862 5.993 -2.989 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.281 4.977 -4.043 1.00 0.00 O ATOM 0 H ASP A 9 12.731 3.260 0.054 1.00 0.00 H new ATOM 0 HA ASP A 9 14.354 3.496 -1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.818 5.510 -2.076 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.015 6.519 -1.287 1.00 0.00 H new ATOM 141 N LYS A 10 16.648 4.585 -0.882 1.00 0.00 N ATOM 142 CA LYS A 10 17.966 4.868 -0.318 1.00 0.00 C ATOM 143 C LYS A 10 19.039 4.735 -1.397 1.00 0.00 C ATOM 144 O LYS A 10 19.427 5.752 -1.948 1.00 0.00 O ATOM 145 CB LYS A 10 18.281 3.900 0.830 1.00 0.00 C ATOM 146 CG LYS A 10 17.977 4.574 2.173 1.00 0.00 C ATOM 147 CD LYS A 10 19.021 4.153 3.210 1.00 0.00 C ATOM 148 CE LYS A 10 18.450 4.344 4.615 1.00 0.00 C ATOM 149 NZ LYS A 10 18.463 5.794 4.965 1.00 0.00 N ATOM 150 OXT LYS A 10 19.455 3.619 -1.655 1.00 0.00 O ATOM 0 H LYS A 10 16.659 4.271 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 10 17.960 5.888 0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.688 2.992 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.329 3.603 0.790 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.983 5.658 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.980 4.295 2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 10 19.300 3.110 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 10 19.928 4.746 3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.432 3.957 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.039 3.779 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.074 5.924 5.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.440 6.149 4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.883 6.321 4.281 1.00 0.00 H new TER 164 LYS A 10