USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 7 GLN : amide:sc= 0.5 K(o=0.5,f=-0.079) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.672 4.679 -6.969 1.00 0.00 N ATOM 63 CA LEU A 6 -0.471 3.853 -6.604 1.00 0.00 C ATOM 64 C LEU A 6 -0.813 2.944 -7.781 1.00 0.00 C ATOM 65 O LEU A 6 -1.006 1.746 -7.596 1.00 0.00 O ATOM 66 CB LEU A 6 -1.639 4.772 -6.208 1.00 0.00 C ATOM 67 CG LEU A 6 -2.940 4.102 -5.727 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.817 3.568 -6.866 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.686 3.011 -4.679 1.00 0.00 C ATOM 0 HA LEU A 6 -0.248 3.216 -5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.291 5.437 -5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.881 5.398 -7.067 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.503 4.904 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.715 3.110 -6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.100 4.390 -7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.261 2.823 -7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.636 2.571 -4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.048 2.237 -5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.193 3.448 -3.811 1.00 0.00 H new ATOM 81 N GLN A 7 -0.871 3.512 -8.991 1.00 0.00 N ATOM 82 CA GLN A 7 -1.148 2.791 -10.225 1.00 0.00 C ATOM 83 C GLN A 7 -0.209 1.590 -10.388 1.00 0.00 C ATOM 84 O GLN A 7 -0.669 0.475 -10.628 1.00 0.00 O ATOM 85 CB GLN A 7 -1.045 3.781 -11.397 1.00 0.00 C ATOM 86 CG GLN A 7 -1.268 3.139 -12.772 1.00 0.00 C ATOM 87 CD GLN A 7 -2.589 2.376 -12.858 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.636 2.906 -12.493 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.526 1.126 -13.331 1.00 0.00 N ATOM 0 H GLN A 7 -0.722 4.511 -9.136 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.157 2.378 -10.201 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.777 4.576 -11.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.060 4.248 -11.380 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.250 3.914 -13.538 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.445 2.458 -12.989 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.630 0.735 -13.620 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.374 0.564 -13.402 1.00 0.00 H new ATOM 97 N TRP A 8 1.102 1.812 -10.233 1.00 0.00 N ATOM 98 CA TRP A 8 2.105 0.762 -10.355 1.00 0.00 C ATOM 99 C TRP A 8 1.947 -0.304 -9.265 1.00 0.00 C ATOM 100 O TRP A 8 2.107 -1.491 -9.544 1.00 0.00 O ATOM 101 CB TRP A 8 3.511 1.373 -10.360 1.00 0.00 C ATOM 102 CG TRP A 8 3.999 1.955 -9.068 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.814 3.229 -8.656 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.782 1.310 -8.019 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.437 3.426 -7.441 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.059 2.274 -7.006 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.287 0.006 -7.819 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.808 1.966 -5.860 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.037 -0.314 -6.671 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.304 0.664 -5.697 1.00 0.00 C ATOM 0 H TRP A 8 1.492 2.730 -10.019 1.00 0.00 H new ATOM 0 HA TRP A 8 1.954 0.253 -11.307 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.215 0.602 -10.673 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.538 2.156 -11.117 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.260 3.981 -9.198 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.438 4.309 -6.930 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.095 -0.758 -8.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.000 2.722 -5.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.410 -1.319 -6.538 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.890 0.413 -4.825 1.00 0.00 H new ATOM 121 N LEU A 9 1.615 0.107 -8.034 1.00 0.00 N ATOM 122 CA LEU A 9 1.352 -0.815 -6.937 1.00 0.00 C ATOM 123 C LEU A 9 0.135 -1.689 -7.239 1.00 0.00 C ATOM 124 O LEU A 9 0.174 -2.887 -6.986 1.00 0.00 O ATOM 125 CB LEU A 9 1.157 -0.055 -5.617 1.00 0.00 C ATOM 126 CG LEU A 9 2.476 0.439 -5.007 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.180 1.456 -3.901 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.297 -0.717 -4.417 1.00 0.00 C ATOM 0 H LEU A 9 1.523 1.090 -7.777 1.00 0.00 H new ATOM 0 HA LEU A 9 2.220 -1.465 -6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.501 0.798 -5.789 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.653 -0.705 -4.901 1.00 0.00 H new ATOM 0 HG LEU A 9 3.059 0.901 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.117 1.806 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.636 2.302 -4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.576 0.985 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.223 -0.327 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.721 -1.210 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.531 -1.435 -5.203 1.00 0.00 H new ATOM 140 N ALA A 10 -0.937 -1.107 -7.785 1.00 0.00 N ATOM 141 CA ALA A 10 -2.146 -1.837 -8.137 1.00 0.00 C ATOM 142 C ALA A 10 -1.862 -2.894 -9.210 1.00 0.00 C ATOM 143 O ALA A 10 -2.318 -4.030 -9.082 1.00 0.00 O ATOM 144 CB ALA A 10 -3.233 -0.849 -8.563 1.00 0.00 C ATOM 0 H ALA A 10 -0.985 -0.110 -7.994 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.508 -2.380 -7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.138 -1.396 -8.827 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.447 -0.167 -7.740 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.889 -0.279 -9.426 1.00 0.00 H new ATOM 150 N GLU A 11 -1.079 -2.542 -10.240 1.00 0.00 N ATOM 151 CA GLU A 11 -0.601 -3.497 -11.236 1.00 0.00 C ATOM 152 C GLU A 11 0.175 -4.631 -10.564 1.00 0.00 C ATOM 153 O GLU A 11 -0.092 -5.800 -10.832 1.00 0.00 O ATOM 154 CB GLU A 11 0.286 -2.801 -12.277 1.00 0.00 C ATOM 155 CG GLU A 11 -0.522 -1.863 -13.176 1.00 0.00 C ATOM 156 CD GLU A 11 0.378 -1.049 -14.099 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.205 -1.677 -14.795 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.218 0.191 -14.097 1.00 0.00 O ATOM 0 H GLU A 11 -0.762 -1.586 -10.401 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.470 -3.917 -11.744 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.067 -2.235 -11.769 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.785 -3.552 -12.890 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.223 -2.446 -13.773 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.114 -1.188 -12.558 1.00 0.00 H new ATOM 165 N LYS A 12 1.131 -4.280 -9.695 1.00 0.00 N ATOM 166 CA LYS A 12 1.976 -5.227 -8.979 1.00 0.00 C ATOM 167 C LYS A 12 1.139 -6.199 -8.140 1.00 0.00 C ATOM 168 O LYS A 12 1.411 -7.398 -8.143 1.00 0.00 O ATOM 169 CB LYS A 12 3.005 -4.445 -8.147 1.00 0.00 C ATOM 170 CG LYS A 12 4.025 -5.321 -7.405 1.00 0.00 C ATOM 171 CD LYS A 12 3.566 -5.690 -5.988 1.00 0.00 C ATOM 172 CE LYS A 12 4.673 -6.438 -5.240 1.00 0.00 C ATOM 173 NZ LYS A 12 4.257 -6.765 -3.866 1.00 0.00 N ATOM 0 H LYS A 12 1.338 -3.307 -9.469 1.00 0.00 H new ATOM 0 HA LYS A 12 2.519 -5.851 -9.689 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.543 -3.763 -8.806 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.474 -3.832 -7.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.198 -6.233 -7.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.978 -4.794 -7.349 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.296 -4.787 -5.441 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.671 -6.311 -6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.923 -7.354 -5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.576 -5.827 -5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.026 -7.271 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.042 -5.888 -3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.409 -7.367 -3.894 1.00 0.00 H new ATOM 187 N TYR A 13 0.127 -5.691 -7.425 1.00 0.00 N ATOM 188 CA TYR A 13 -0.739 -6.493 -6.570 1.00 0.00 C ATOM 189 C TYR A 13 -1.512 -7.522 -7.395 1.00 0.00 C ATOM 190 O TYR A 13 -1.515 -8.702 -7.050 1.00 0.00 O ATOM 191 CB TYR A 13 -1.712 -5.596 -5.789 1.00 0.00 C ATOM 192 CG TYR A 13 -1.120 -4.538 -4.869 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.183 -4.651 -4.342 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.920 -3.439 -4.501 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.675 -3.676 -3.458 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.428 -2.465 -3.616 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.134 -2.589 -3.085 1.00 0.00 C ATOM 198 OH TYR A 13 0.340 -1.656 -2.209 1.00 0.00 O ATOM 0 H TYR A 13 -0.111 -4.699 -7.428 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.110 -7.025 -5.856 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.354 -5.091 -6.511 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.353 -6.241 -5.188 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.805 -5.490 -4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.918 -3.344 -4.902 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.677 -3.762 -3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.045 -1.621 -3.344 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.344 -0.971 -2.059 1.00 0.00 H new