USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.447 X(o=-0.45,f=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.223 -1.033 -5.739 1.00 0.00 N ATOM 2 CA LEU A 1 -5.565 -0.721 -4.321 1.00 0.00 C ATOM 3 C LEU A 1 -4.551 0.272 -3.760 1.00 0.00 C ATOM 4 O LEU A 1 -4.876 1.429 -3.496 1.00 0.00 O ATOM 5 CB LEU A 1 -5.538 -2.017 -3.493 1.00 0.00 C ATOM 6 CG LEU A 1 -6.770 -2.093 -2.576 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.786 -0.892 -1.623 1.00 0.00 C ATOM 8 CD2 LEU A 1 -8.052 -2.102 -3.423 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.914 -1.710 -6.122 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.246 -0.159 -6.302 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.271 -1.448 -5.783 1.00 0.00 H new ATOM 0 HA LEU A 1 -6.562 -0.282 -4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.518 -2.880 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.628 -2.055 -2.894 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.722 -3.012 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.661 -0.952 -0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.883 -0.900 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.825 0.031 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.921 -2.156 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.102 -1.190 -4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.044 -2.967 -4.086 1.00 0.00 H new ATOM 22 N GLY A 2 -3.319 -0.195 -3.581 1.00 0.00 N ATOM 23 CA GLY A 2 -2.260 0.659 -3.050 1.00 0.00 C ATOM 24 C GLY A 2 -0.888 0.046 -3.311 1.00 0.00 C ATOM 25 O GLY A 2 -0.416 0.004 -4.447 1.00 0.00 O ATOM 0 H GLY A 2 -3.030 -1.150 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.316 1.645 -3.511 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.403 0.799 -1.979 1.00 0.00 H new ATOM 29 N ALA A 3 -0.251 -0.426 -2.243 1.00 0.00 N ATOM 30 CA ALA A 3 1.070 -1.034 -2.363 1.00 0.00 C ATOM 31 C ALA A 3 1.531 -1.582 -1.017 1.00 0.00 C ATOM 32 O ALA A 3 0.811 -1.507 -0.021 1.00 0.00 O ATOM 33 CB ALA A 3 2.089 -0.003 -2.853 1.00 0.00 C ATOM 0 H ALA A 3 -0.624 -0.400 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 3 1.000 -1.850 -3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.069 -0.472 -2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.783 0.376 -3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.142 0.822 -2.143 1.00 0.00 H new ATOM 39 N SER A 4 2.743 -2.128 -1.000 1.00 0.00 N ATOM 40 CA SER A 4 3.301 -2.683 0.226 1.00 0.00 C ATOM 41 C SER A 4 4.544 -1.912 0.628 1.00 0.00 C ATOM 42 O SER A 4 5.110 -1.153 -0.158 1.00 0.00 O ATOM 43 CB SER A 4 3.662 -4.158 0.040 1.00 0.00 C ATOM 44 OG SER A 4 2.526 -4.859 -0.449 1.00 0.00 O ATOM 0 H SER A 4 3.353 -2.197 -1.815 1.00 0.00 H new ATOM 0 HA SER A 4 2.547 -2.599 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.493 -4.256 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.989 -4.587 0.987 1.00 0.00 H new ATOM 0 HG SER A 4 2.753 -5.804 -0.572 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.102 1.875 1.00 0.00 N ATOM 51 CA TRP A 5 6.107 -1.408 2.399 1.00 0.00 C ATOM 52 C TRP A 5 7.374 -2.239 2.237 1.00 0.00 C ATOM 53 O TRP A 5 7.329 -3.432 1.937 1.00 0.00 O ATOM 54 CB TRP A 5 5.901 -1.104 3.878 1.00 0.00 C ATOM 55 CG TRP A 5 6.654 0.131 4.228 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.295 1.381 3.870 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.886 0.254 4.987 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.234 2.272 4.364 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.236 1.622 5.062 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.724 -0.684 5.610 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.383 2.044 5.736 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.876 -0.264 6.288 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.208 1.096 6.352 1.00 0.00 C ATOM 0 H TRP A 5 4.487 -2.727 2.538 1.00 0.00 H new ATOM 0 HA TRP A 5 6.224 -0.483 1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.840 -0.971 4.091 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.246 -1.940 4.486 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.420 1.644 3.294 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.192 3.282 4.230 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.480 -1.735 5.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.632 3.094 5.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.513 -0.994 6.765 1.00 0.00 H new ATOM 0 HH2 TRP A 5 11.098 1.412 6.875 1.00 0.00 H new ATOM 74 N HIS A 6 8.505 -1.575 2.446 1.00 0.00 N ATOM 75 CA HIS A 6 9.805 -2.219 2.336 1.00 0.00 C ATOM 76 C HIS A 6 10.883 -1.272 2.857 1.00 0.00 C ATOM 77 O HIS A 6 11.765 -1.665 3.622 1.00 0.00 O ATOM 78 CB HIS A 6 10.097 -2.578 0.870 1.00 0.00 C ATOM 79 CG HIS A 6 10.424 -4.042 0.757 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.291 -4.539 -0.205 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.004 -5.128 1.481 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.363 -5.872 -0.034 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.598 -6.284 0.981 1.00 0.00 N ATOM 0 H HIS A 6 8.546 -0.586 2.694 1.00 0.00 H new ATOM 0 HA HIS A 6 9.802 -3.134 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.233 -2.340 0.249 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.930 -1.981 0.499 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.317 -5.092 2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.966 -6.529 -0.643 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.476 -7.239 1.317 1.00 0.00 H new ATOM 91 N ARG A 7 10.788 -0.013 2.432 1.00 0.00 N ATOM 92 CA ARG A 7 11.742 1.019 2.849 1.00 0.00 C ATOM 93 C ARG A 7 11.509 2.301 2.040 1.00 0.00 C ATOM 94 O ARG A 7 11.013 2.244 0.916 1.00 0.00 O ATOM 95 CB ARG A 7 13.193 0.552 2.640 1.00 0.00 C ATOM 96 CG ARG A 7 13.803 0.141 3.986 1.00 0.00 C ATOM 97 CD ARG A 7 14.764 1.226 4.475 1.00 0.00 C ATOM 98 NE ARG A 7 15.921 0.628 5.145 1.00 0.00 N ATOM 99 CZ ARG A 7 15.824 0.035 6.344 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.676 -0.036 6.976 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.890 -0.481 6.891 1.00 0.00 N ATOM 0 H ARG A 7 10.061 0.319 1.799 1.00 0.00 H new ATOM 0 HA ARG A 7 11.585 1.211 3.910 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.218 -0.289 1.947 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.782 1.352 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.013 -0.015 4.721 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.333 -0.806 3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.098 1.830 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.246 1.896 5.161 1.00 0.00 H new ATOM 0 HE ARG A 7 16.830 0.664 4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.837 0.364 6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.623 -0.491 7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.787 -0.431 6.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.827 -0.934 7.803 1.00 0.00 H new ATOM 115 N PRO A 8 11.865 3.473 2.594 1.00 0.00 N ATOM 116 CA PRO A 8 11.685 4.757 1.889 1.00 0.00 C ATOM 117 C PRO A 8 12.856 5.103 0.972 1.00 0.00 C ATOM 118 O PRO A 8 13.365 6.224 0.984 1.00 0.00 O ATOM 119 CB PRO A 8 11.606 5.741 3.042 1.00 0.00 C ATOM 120 CG PRO A 8 12.326 5.107 4.231 1.00 0.00 C ATOM 121 CD PRO A 8 12.456 3.607 3.944 1.00 0.00 C ATOM 0 HA PRO A 8 10.818 4.752 1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.072 6.688 2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.567 5.957 3.292 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.309 5.558 4.369 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.767 5.274 5.152 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.496 3.281 3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.921 3.007 4.680 1.00 0.00 H new ATOM 129 N ASP A 9 13.271 4.127 0.176 1.00 0.00 N ATOM 130 CA ASP A 9 14.382 4.326 -0.754 1.00 0.00 C ATOM 131 C ASP A 9 15.655 4.699 0.002 1.00 0.00 C ATOM 132 O ASP A 9 16.014 5.873 0.103 1.00 0.00 O ATOM 133 CB ASP A 9 14.051 5.434 -1.756 1.00 0.00 C ATOM 134 CG ASP A 9 14.978 5.323 -2.962 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.178 5.436 -2.775 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.473 5.127 -4.055 1.00 0.00 O ATOM 0 H ASP A 9 12.860 3.194 0.153 1.00 0.00 H new ATOM 0 HA ASP A 9 14.542 3.390 -1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.012 5.353 -2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.165 6.411 -1.285 1.00 0.00 H new ATOM 141 N LYS A 10 16.332 3.684 0.534 1.00 0.00 N ATOM 142 CA LYS A 10 17.567 3.909 1.282 1.00 0.00 C ATOM 143 C LYS A 10 17.305 4.794 2.497 1.00 0.00 C ATOM 144 O LYS A 10 18.260 5.139 3.172 1.00 0.00 O ATOM 145 CB LYS A 10 18.619 4.581 0.395 1.00 0.00 C ATOM 146 CG LYS A 10 20.006 4.385 1.010 1.00 0.00 C ATOM 147 CD LYS A 10 21.064 4.419 -0.095 1.00 0.00 C ATOM 148 CE LYS A 10 22.406 4.856 0.495 1.00 0.00 C ATOM 149 NZ LYS A 10 23.183 5.601 -0.535 1.00 0.00 N ATOM 150 OXT LYS A 10 16.151 5.114 2.733 1.00 0.00 O ATOM 0 H LYS A 10 16.050 2.706 0.462 1.00 0.00 H new ATOM 0 HA LYS A 10 17.937 2.939 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 10 18.591 4.155 -0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.401 5.644 0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 10 20.205 5.167 1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 10 20.049 3.434 1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 10 21.159 3.434 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.760 5.108 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 10 22.243 5.486 1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 10 22.969 3.985 0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.095 5.898 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.350 4.985 -1.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.647 6.440 -0.835 1.00 0.00 H new TER 164 LYS A 10