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= 0.00179 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.23 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -1.033 -1.776 -2.573 1.00 0.00 N ATOM 33 CA LYS A 3 -2.125 -2.733 -2.513 1.00 0.00 C ATOM 34 C LYS A 3 -1.610 -4.051 -1.930 1.00 0.00 C ATOM 35 O LYS A 3 -0.536 -4.520 -2.302 1.00 0.00 O ATOM 36 CB LYS A 3 -2.782 -2.884 -3.887 1.00 0.00 C ATOM 37 CG LYS A 3 -4.161 -2.223 -3.909 1.00 0.00 C ATOM 38 CD LYS A 3 -4.982 -2.708 -5.106 1.00 0.00 C ATOM 39 CE LYS A 3 -4.552 -1.995 -6.391 1.00 0.00 C ATOM 40 NZ LYS A 3 -5.737 -1.534 -7.148 1.00 0.00 N ATOM 0 HA LYS A 3 -2.910 -2.374 -1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.147 -2.434 -4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.877 -3.941 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.691 -2.449 -2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.048 -1.140 -3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.858 -3.784 -5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.041 -2.527 -4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.916 -1.145 -6.147 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.959 -2.670 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.428 -1.053 -8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.329 -2.352 -7.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.287 -0.873 -6.563 1.00 0.00 H new ATOM 54 N TRP A 4 -2.401 -4.610 -1.027 1.00 0.00 N ATOM 55 CA TRP A 4 -2.040 -5.864 -0.389 1.00 0.00 C ATOM 56 C TRP A 4 -3.227 -6.820 -0.518 1.00 0.00 C ATOM 57 O TRP A 4 -4.361 -6.452 -0.215 1.00 0.00 O ATOM 58 CB TRP A 4 -1.609 -5.638 1.061 1.00 0.00 C ATOM 59 CG TRP A 4 -2.009 -4.272 1.623 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.591 -3.062 1.226 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.928 -4.024 2.707 1.00 0.00 C ATOM 62 NE1 TRP A 4 -2.172 -2.056 1.972 1.00 0.00 N ATOM 63 CE2 TRP A 4 -3.011 -2.661 2.901 1.00 0.00 C ATOM 64 CE3 TRP A 4 -3.666 -4.923 3.498 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -3.821 -2.074 3.881 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -4.471 -4.321 4.472 1.00 0.00 C ATOM 67 CH2 TRP A 4 -4.565 -2.949 4.680 1.00 0.00 C ATOM 0 H TRP A 4 -3.291 -4.217 -0.722 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.177 -6.312 -0.882 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.045 -6.418 1.685 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.526 -5.744 1.128 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.888 -2.895 0.423 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.015 -1.054 1.862 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.615 -5.994 3.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.869 -1.003 4.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.060 -4.967 5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.209 -2.561 5.455 1.00 0.00 H new ATOM 78 N THR A 5 -2.927 -8.030 -0.967 1.00 0.00 N ATOM 79 CA THR A 5 -3.955 -9.041 -1.139 1.00 0.00 C ATOM 80 C THR A 5 -3.641 -10.272 -0.286 1.00 0.00 C ATOM 81 O THR A 5 -2.564 -10.854 -0.403 1.00 0.00 O ATOM 82 CB THR A 5 -4.070 -9.350 -2.633 1.00 0.00 C ATOM 83 OG1 THR A 5 -2.822 -8.922 -3.172 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.103 -8.468 -3.336 1.00 0.00 C ATOM 0 H THR A 5 -1.986 -8.333 -1.217 1.00 0.00 H new ATOM 0 HA THR A 5 -4.924 -8.682 -0.791 1.00 0.00 H new ATOM 0 HB THR A 5 -4.338 -10.398 -2.768 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.809 -9.087 -4.138 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.144 -8.729 -4.394 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.083 -8.625 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.819 -7.421 -3.231 1.00 0.00 H new ATOM 92 N TYR A 6 -4.602 -10.632 0.552 1.00 0.00 N ATOM 93 CA TYR A 6 -4.441 -11.784 1.424 1.00 0.00 C ATOM 94 C TYR A 6 -5.700 -12.653 1.421 1.00 0.00 C ATOM 95 O TYR A 6 -6.773 -12.201 1.818 1.00 0.00 O ATOM 96 CB TYR A 6 -4.227 -11.221 2.830 1.00 0.00 C ATOM 97 CG TYR A 6 -4.618 -12.185 3.953 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.896 -13.345 4.150 1.00 0.00 C ATOM 99 CD2 TYR A 6 -5.693 -11.895 4.768 1.00 0.00 C ATOM 100 CE1 TYR A 6 -4.263 -14.252 5.206 1.00 0.00 C ATOM 101 CE2 TYR A 6 -6.060 -12.802 5.824 1.00 0.00 C ATOM 102 CZ TYR A 6 -5.328 -13.936 5.991 1.00 0.00 C ATOM 103 OH TYR A 6 -5.675 -14.794 6.988 1.00 0.00 O ATOM 0 H TYR A 6 -5.494 -10.147 0.646 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.609 -12.405 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.177 -10.951 2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.806 -10.303 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.055 -13.572 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.259 -10.988 4.614 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.706 -15.162 5.371 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.899 -12.587 6.470 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.453 -14.440 7.468 1.00 0.00 H new ATOM 113 N ASN A 7 -5.527 -13.888 0.971 1.00 0.00 N ATOM 114 CA ASN A 7 -6.636 -14.825 0.911 1.00 0.00 C ATOM 115 C ASN A 7 -7.604 -14.393 -0.192 1.00 0.00 C ATOM 116 O ASN A 7 -8.766 -14.797 -0.196 1.00 0.00 O ATOM 117 CB ASN A 7 -7.406 -14.851 2.232 1.00 0.00 C ATOM 118 CG ASN A 7 -7.849 -16.274 2.581 1.00 0.00 C ATOM 119 OD1 ASN A 7 -9.022 -16.606 2.569 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.846 -17.092 2.890 1.00 0.00 N ATOM 0 H ASN A 7 -4.635 -14.261 0.645 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.230 -15.816 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.778 -14.456 3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.279 -14.202 2.161 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.037 -18.063 3.137 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.886 -16.748 2.880 1.00 0.00 H new ATOM 127 N GLY A 8 -7.090 -13.578 -1.102 1.00 0.00 N ATOM 128 CA GLY A 8 -7.895 -13.087 -2.207 1.00 0.00 C ATOM 129 C GLY A 8 -8.578 -11.768 -1.845 1.00 0.00 C ATOM 130 O GLY A 8 -9.328 -11.212 -2.646 1.00 0.00 O ATOM 0 H GLY A 8 -6.126 -13.246 -1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.265 -12.945 -3.085 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.648 -13.830 -2.471 1.00 0.00 H new ATOM 134 N ILE A 9 -8.294 -11.303 -0.636 1.00 0.00 N ATOM 135 CA ILE A 9 -8.873 -10.059 -0.158 1.00 0.00 C ATOM 136 C ILE A 9 -7.914 -8.906 -0.461 1.00 0.00 C ATOM 137 O ILE A 9 -6.861 -8.789 0.164 1.00 0.00 O ATOM 138 CB ILE A 9 -9.245 -10.176 1.322 1.00 0.00 C ATOM 139 CG1 ILE A 9 -10.195 -11.352 1.557 1.00 0.00 C ATOM 140 CG2 ILE A 9 -9.821 -8.859 1.847 1.00 0.00 C ATOM 141 CD1 ILE A 9 -10.036 -11.910 2.973 1.00 0.00 C ATOM 0 H ILE A 9 -7.671 -11.766 0.026 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.805 -9.846 -0.682 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.336 -10.379 1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.225 -11.029 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.995 -12.137 0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.077 -8.968 2.901 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.080 -8.067 1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.716 -8.602 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.722 -12.745 3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.012 -12.254 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.261 -11.129 3.699 1.00 0.00 H new ATOM 153 N THR A 10 -8.312 -8.085 -1.422 1.00 0.00 N ATOM 154 CA THR A 10 -7.502 -6.945 -1.816 1.00 0.00 C ATOM 155 C THR A 10 -7.663 -5.803 -0.812 1.00 0.00 C ATOM 156 O THR A 10 -8.780 -5.468 -0.422 1.00 0.00 O ATOM 157 CB THR A 10 -7.893 -6.558 -3.244 1.00 0.00 C ATOM 158 OG1 THR A 10 -7.837 -7.787 -3.964 1.00 0.00 O ATOM 159 CG2 THR A 10 -6.839 -5.681 -3.923 1.00 0.00 C ATOM 0 H THR A 10 -9.185 -8.187 -1.939 1.00 0.00 H new ATOM 0 HA THR A 10 -6.441 -7.194 -1.810 1.00 0.00 H new ATOM 0 HB THR A 10 -8.848 -6.032 -3.229 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.078 -7.629 -4.901 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.166 -5.435 -4.933 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.707 -4.763 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.892 -6.219 -3.969 1.00 0.00 H new ATOM 167 N TYR A 11 -6.530 -5.236 -0.421 1.00 0.00 N ATOM 168 CA TYR A 11 -6.532 -4.139 0.531 1.00 0.00 C ATOM 169 C TYR A 11 -5.592 -3.019 0.078 1.00 0.00 C ATOM 170 O TYR A 11 -4.378 -3.117 0.250 1.00 0.00 O ATOM 171 CB TYR A 11 -6.014 -4.722 1.847 1.00 0.00 C ATOM 172 CG TYR A 11 -7.095 -5.389 2.700 1.00 0.00 C ATOM 173 CD1 TYR A 11 -8.310 -4.762 2.888 1.00 0.00 C ATOM 174 CD2 TYR A 11 -6.856 -6.618 3.281 1.00 0.00 C ATOM 175 CE1 TYR A 11 -9.327 -5.389 3.691 1.00 0.00 C ATOM 176 CE2 TYR A 11 -7.873 -7.245 4.083 1.00 0.00 C ATOM 177 CZ TYR A 11 -9.059 -6.600 4.249 1.00 0.00 C ATOM 178 OH TYR A 11 -10.020 -7.194 5.006 1.00 0.00 O ATOM 0 H TYR A 11 -5.605 -5.516 -0.747 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.532 -3.715 0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.236 -5.453 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.548 -3.925 2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.498 -3.801 2.433 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.905 -7.109 3.134 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.282 -4.908 3.847 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.698 -8.206 4.543 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.689 -8.054 5.339 1.00 0.00 H new ATOM 188 N GLU A 12 -6.189 -1.983 -0.492 1.00 0.00 N ATOM 189 CA GLU A 12 -5.420 -0.846 -0.970 1.00 0.00 C ATOM 190 C GLU A 12 -5.233 0.177 0.151 1.00 0.00 C ATOM 191 O GLU A 12 -5.965 1.164 0.224 1.00 0.00 O ATOM 192 CB GLU A 12 -6.088 -0.208 -2.190 1.00 0.00 C ATOM 193 CG GLU A 12 -5.304 1.017 -2.664 1.00 0.00 C ATOM 194 CD GLU A 12 -6.044 2.310 -2.316 1.00 0.00 C ATOM 195 OE1 GLU A 12 -7.291 2.252 -2.260 1.00 0.00 O ATOM 196 OE2 GLU A 12 -5.346 3.326 -2.113 1.00 0.00 O ATOM 0 H GLU A 12 -7.196 -1.907 -0.634 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.436 -1.200 -1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.153 -0.938 -2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.108 0.083 -1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.317 1.023 -2.201 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.151 0.960 -3.742 1.00 0.00 H new