USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00577 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.498 K(o=-0.5,f=-2) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.59 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -0.952 -1.874 -2.764 1.00 0.00 N ATOM 33 CA LYS A 3 -2.034 -2.844 -2.741 1.00 0.00 C ATOM 34 C LYS A 3 -1.516 -4.167 -2.173 1.00 0.00 C ATOM 35 O LYS A 3 -0.439 -4.628 -2.548 1.00 0.00 O ATOM 36 CB LYS A 3 -2.663 -2.976 -4.130 1.00 0.00 C ATOM 37 CG LYS A 3 -3.822 -3.975 -4.114 1.00 0.00 C ATOM 38 CD LYS A 3 -3.569 -5.123 -5.092 1.00 0.00 C ATOM 39 CE LYS A 3 -4.259 -4.864 -6.433 1.00 0.00 C ATOM 40 NZ LYS A 3 -4.021 -5.990 -7.365 1.00 0.00 N ATOM 0 HA LYS A 3 -2.835 -2.506 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.022 -2.003 -4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.908 -3.301 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.951 -4.372 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.749 -3.466 -4.377 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.497 -5.243 -5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.935 -6.057 -4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.330 -4.733 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.884 -3.938 -6.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.496 -5.798 -8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.999 -6.097 -7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.400 -6.867 -6.954 1.00 0.00 H new ATOM 54 N TRP A 4 -2.306 -4.740 -1.278 1.00 0.00 N ATOM 55 CA TRP A 4 -1.941 -6.001 -0.654 1.00 0.00 C ATOM 56 C TRP A 4 -3.157 -6.927 -0.716 1.00 0.00 C ATOM 57 O TRP A 4 -4.271 -6.519 -0.394 1.00 0.00 O ATOM 58 CB TRP A 4 -1.429 -5.779 0.771 1.00 0.00 C ATOM 59 CG TRP A 4 -1.791 -4.413 1.357 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.390 -3.203 0.940 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.649 -4.163 2.490 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.923 -2.198 1.719 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.714 -2.800 2.691 1.00 0.00 C ATOM 64 CE3 TRP A 4 -3.347 -5.060 3.318 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -3.464 -2.210 3.716 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -4.092 -4.455 4.338 1.00 0.00 C ATOM 67 CH2 TRP A 4 -4.168 -3.084 4.553 1.00 0.00 C ATOM 0 H TRP A 4 -3.198 -4.354 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.117 -6.473 -1.189 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.833 -6.559 1.417 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.345 -5.890 0.778 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.732 -3.037 0.100 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.766 -1.197 1.603 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.311 -6.130 3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.497 -1.139 3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.646 -5.099 5.004 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.768 -2.694 5.362 1.00 0.00 H new ATOM 78 N THR A 5 -2.900 -8.160 -1.131 1.00 0.00 N ATOM 79 CA THR A 5 -3.959 -9.149 -1.239 1.00 0.00 C ATOM 80 C THR A 5 -3.628 -10.379 -0.393 1.00 0.00 C ATOM 81 O THR A 5 -2.561 -10.971 -0.543 1.00 0.00 O ATOM 82 CB THR A 5 -4.160 -9.467 -2.722 1.00 0.00 C ATOM 83 OG1 THR A 5 -2.948 -9.036 -3.336 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.236 -8.593 -3.368 1.00 0.00 C ATOM 0 H THR A 5 -1.974 -8.496 -1.396 1.00 0.00 H new ATOM 0 HA THR A 5 -4.900 -8.766 -0.844 1.00 0.00 H new ATOM 0 HB THR A 5 -4.430 -10.517 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.991 -9.207 -4.300 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.338 -8.860 -4.420 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.187 -8.751 -2.859 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.951 -7.544 -3.286 1.00 0.00 H new ATOM 92 N TYR A 6 -4.563 -10.727 0.479 1.00 0.00 N ATOM 93 CA TYR A 6 -4.384 -11.877 1.350 1.00 0.00 C ATOM 94 C TYR A 6 -5.661 -12.717 1.420 1.00 0.00 C ATOM 95 O TYR A 6 -6.706 -12.228 1.844 1.00 0.00 O ATOM 96 CB TYR A 6 -4.083 -11.311 2.740 1.00 0.00 C ATOM 97 CG TYR A 6 -4.426 -12.263 3.886 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.666 -13.396 4.093 1.00 0.00 C ATOM 99 CD2 TYR A 6 -5.496 -11.990 4.715 1.00 0.00 C ATOM 100 CE1 TYR A 6 -3.987 -14.292 5.173 1.00 0.00 C ATOM 101 CE2 TYR A 6 -5.818 -12.887 5.794 1.00 0.00 C ATOM 102 CZ TYR A 6 -5.048 -13.994 5.971 1.00 0.00 C ATOM 103 OH TYR A 6 -5.352 -14.841 6.991 1.00 0.00 O ATOM 0 H TYR A 6 -5.447 -10.233 0.601 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.586 -12.519 0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.024 -11.057 2.796 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.641 -10.384 2.872 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.830 -13.611 3.444 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.091 -11.103 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.399 -15.181 5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.653 -12.685 6.449 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.132 -14.501 7.477 1.00 0.00 H new ATOM 113 N ASN A 7 -5.533 -13.965 0.996 1.00 0.00 N ATOM 114 CA ASN A 7 -6.664 -14.877 1.005 1.00 0.00 C ATOM 115 C ASN A 7 -7.678 -14.436 -0.052 1.00 0.00 C ATOM 116 O ASN A 7 -8.849 -14.808 0.013 1.00 0.00 O ATOM 117 CB ASN A 7 -7.366 -14.872 2.365 1.00 0.00 C ATOM 118 CG ASN A 7 -8.231 -16.121 2.540 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.499 -16.858 1.606 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.650 -16.318 3.788 1.00 0.00 N ATOM 0 H ASN A 7 -4.664 -14.366 0.644 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.290 -15.879 0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.623 -14.825 3.161 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.986 -13.980 2.455 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.232 -17.126 4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.389 -15.661 4.523 1.00 0.00 H new ATOM 127 N GLY A 8 -7.192 -13.649 -1.001 1.00 0.00 N ATOM 128 CA GLY A 8 -8.041 -13.153 -2.070 1.00 0.00 C ATOM 129 C GLY A 8 -8.683 -11.819 -1.686 1.00 0.00 C ATOM 130 O GLY A 8 -9.467 -11.260 -2.452 1.00 0.00 O ATOM 0 H GLY A 8 -6.220 -13.343 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.452 -13.029 -2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.818 -13.884 -2.291 1.00 0.00 H new ATOM 134 N ILE A 9 -8.328 -11.347 -0.500 1.00 0.00 N ATOM 135 CA ILE A 9 -8.859 -10.089 -0.004 1.00 0.00 C ATOM 136 C ILE A 9 -7.899 -8.955 -0.369 1.00 0.00 C ATOM 137 O ILE A 9 -6.804 -8.863 0.183 1.00 0.00 O ATOM 138 CB ILE A 9 -9.157 -10.186 1.493 1.00 0.00 C ATOM 139 CG1 ILE A 9 -10.012 -11.416 1.804 1.00 0.00 C ATOM 140 CG2 ILE A 9 -9.799 -8.895 2.008 1.00 0.00 C ATOM 141 CD1 ILE A 9 -11.433 -11.247 1.263 1.00 0.00 C ATOM 0 H ILE A 9 -7.678 -11.814 0.133 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.813 -9.864 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.212 -10.310 2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.554 -12.302 1.364 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.046 -11.577 2.882 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.001 -8.990 3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.120 -8.059 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.734 -8.716 1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.020 -12.135 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.896 -10.374 1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.397 -11.111 0.182 1.00 0.00 H new ATOM 153 N THR A 10 -8.343 -8.121 -1.298 1.00 0.00 N ATOM 154 CA THR A 10 -7.537 -6.998 -1.743 1.00 0.00 C ATOM 155 C THR A 10 -7.612 -5.854 -0.730 1.00 0.00 C ATOM 156 O THR A 10 -8.693 -5.505 -0.260 1.00 0.00 O ATOM 157 CB THR A 10 -8.010 -6.602 -3.143 1.00 0.00 C ATOM 158 OG1 THR A 10 -7.883 -7.799 -3.904 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.055 -5.622 -3.828 1.00 0.00 C ATOM 0 H THR A 10 -9.251 -8.201 -1.755 1.00 0.00 H new ATOM 0 HA THR A 10 -6.483 -7.267 -1.805 1.00 0.00 H new ATOM 0 HB THR A 10 -9.003 -6.156 -3.078 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.171 -7.633 -4.826 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.437 -5.374 -4.818 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.976 -4.713 -3.231 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.071 -6.080 -3.924 1.00 0.00 H new ATOM 167 N TYR A 11 -6.447 -5.300 -0.423 1.00 0.00 N ATOM 168 CA TYR A 11 -6.366 -4.203 0.526 1.00 0.00 C ATOM 169 C TYR A 11 -5.437 -3.102 0.012 1.00 0.00 C ATOM 170 O TYR A 11 -4.218 -3.204 0.136 1.00 0.00 O ATOM 171 CB TYR A 11 -5.776 -4.796 1.806 1.00 0.00 C ATOM 172 CG TYR A 11 -6.805 -5.478 2.708 1.00 0.00 C ATOM 173 CD1 TYR A 11 -8.019 -4.868 2.955 1.00 0.00 C ATOM 174 CD2 TYR A 11 -6.522 -6.705 3.275 1.00 0.00 C ATOM 175 CE1 TYR A 11 -8.988 -5.511 3.805 1.00 0.00 C ATOM 176 CE2 TYR A 11 -7.492 -7.347 4.123 1.00 0.00 C ATOM 177 CZ TYR A 11 -8.677 -6.719 4.346 1.00 0.00 C ATOM 178 OH TYR A 11 -9.592 -7.326 5.148 1.00 0.00 O ATOM 0 H TYR A 11 -5.552 -5.591 -0.815 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.349 -3.759 0.686 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.007 -5.520 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.284 -4.002 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.242 -3.909 2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.573 -7.183 3.082 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.940 -5.044 4.008 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.283 -8.307 4.572 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.234 -8.183 5.462 1.00 0.00 H new ATOM 188 N GLU A 12 -6.049 -2.072 -0.556 1.00 0.00 N ATOM 189 CA GLU A 12 -5.291 -0.953 -1.090 1.00 0.00 C ATOM 190 C GLU A 12 -5.018 0.075 0.010 1.00 0.00 C ATOM 191 O GLU A 12 -5.706 1.091 0.100 1.00 0.00 O ATOM 192 CB GLU A 12 -6.021 -0.311 -2.272 1.00 0.00 C ATOM 193 CG GLU A 12 -5.790 -1.108 -3.556 1.00 0.00 C ATOM 194 CD GLU A 12 -5.859 -0.199 -4.786 1.00 0.00 C ATOM 195 OE1 GLU A 12 -6.980 0.259 -5.091 1.00 0.00 O ATOM 196 OE2 GLU A 12 -4.786 0.018 -5.392 1.00 0.00 O ATOM 0 H GLU A 12 -7.061 -1.989 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.335 -1.328 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.089 -0.258 -2.059 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.672 0.713 -2.407 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.817 -1.597 -3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.539 -1.896 -3.639 1.00 0.00 H new