USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 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+ -91:sc= -0.0245 (180deg=-0.207) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.6!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -2.48! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -1.489 -1.286 -3.725 1.00 0.00 N ATOM 33 CA LYS A 3 -2.555 -2.236 -3.455 1.00 0.00 C ATOM 34 C LYS A 3 -1.944 -3.588 -3.081 1.00 0.00 C ATOM 35 O LYS A 3 -0.989 -4.038 -3.713 1.00 0.00 O ATOM 36 CB LYS A 3 -3.523 -2.305 -4.638 1.00 0.00 C ATOM 37 CG LYS A 3 -4.781 -3.096 -4.271 1.00 0.00 C ATOM 38 CD LYS A 3 -5.475 -3.634 -5.524 1.00 0.00 C ATOM 39 CE LYS A 3 -6.826 -2.948 -5.739 1.00 0.00 C ATOM 40 NZ LYS A 3 -7.826 -3.917 -6.239 1.00 0.00 N ATOM 0 HA LYS A 3 -3.151 -1.908 -2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.800 -1.297 -4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.030 -2.774 -5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.515 -3.924 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.468 -2.457 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.839 -3.473 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.620 -4.710 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.172 -2.511 -4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.716 -2.130 -6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.818 -3.919 -7.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.593 -4.868 -5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.771 -3.646 -5.901 1.00 0.00 H new ATOM 54 N TRP A 4 -2.519 -4.198 -2.055 1.00 0.00 N ATOM 55 CA TRP A 4 -2.043 -5.490 -1.589 1.00 0.00 C ATOM 56 C TRP A 4 -3.242 -6.438 -1.518 1.00 0.00 C ATOM 57 O TRP A 4 -4.285 -6.085 -0.970 1.00 0.00 O ATOM 58 CB TRP A 4 -1.308 -5.354 -0.255 1.00 0.00 C ATOM 59 CG TRP A 4 -1.552 -4.022 0.458 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.336 -2.785 -0.010 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.069 -3.843 1.793 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.676 -1.825 0.922 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.136 -2.489 2.053 1.00 0.00 C ATOM 64 CE3 TRP A 4 -2.468 -4.793 2.749 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -2.596 -1.964 3.266 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.926 -4.252 3.956 1.00 0.00 C ATOM 67 CH2 TRP A 4 -2.999 -2.892 4.234 1.00 0.00 C ATOM 0 H TRP A 4 -3.310 -3.822 -1.533 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.312 -5.905 -2.283 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.616 -6.168 0.402 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.238 -5.471 -0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.945 -2.567 -0.993 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.603 -0.815 0.803 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.425 -5.857 2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.638 -0.900 3.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.245 -4.940 4.725 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.365 -2.553 5.192 1.00 0.00 H new ATOM 78 N THR A 5 -3.053 -7.623 -2.080 1.00 0.00 N ATOM 79 CA THR A 5 -4.106 -8.624 -2.087 1.00 0.00 C ATOM 80 C THR A 5 -3.527 -10.009 -1.788 1.00 0.00 C ATOM 81 O THR A 5 -2.517 -10.402 -2.370 1.00 0.00 O ATOM 82 CB THR A 5 -4.825 -8.544 -3.434 1.00 0.00 C ATOM 83 OG1 THR A 5 -4.537 -7.231 -3.905 1.00 0.00 O ATOM 84 CG2 THR A 5 -6.348 -8.562 -3.287 1.00 0.00 C ATOM 0 H THR A 5 -2.186 -7.912 -2.534 1.00 0.00 H new ATOM 0 HA THR A 5 -4.837 -8.435 -1.301 1.00 0.00 H new ATOM 0 HB THR A 5 -4.511 -9.378 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.965 -7.095 -4.776 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.809 -8.503 -4.273 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.655 -9.486 -2.797 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.666 -7.710 -2.686 1.00 0.00 H new ATOM 92 N TYR A 6 -4.191 -10.709 -0.881 1.00 0.00 N ATOM 93 CA TYR A 6 -3.755 -12.041 -0.497 1.00 0.00 C ATOM 94 C TYR A 6 -4.786 -12.715 0.411 1.00 0.00 C ATOM 95 O TYR A 6 -5.360 -12.072 1.288 1.00 0.00 O ATOM 96 CB TYR A 6 -2.453 -11.851 0.282 1.00 0.00 C ATOM 97 CG TYR A 6 -2.656 -11.475 1.751 1.00 0.00 C ATOM 98 CD1 TYR A 6 -2.857 -10.156 2.105 1.00 0.00 C ATOM 99 CD2 TYR A 6 -2.639 -12.455 2.723 1.00 0.00 C ATOM 100 CE1 TYR A 6 -3.048 -9.803 3.488 1.00 0.00 C ATOM 101 CE2 TYR A 6 -2.830 -12.101 4.106 1.00 0.00 C ATOM 102 CZ TYR A 6 -3.025 -10.793 4.420 1.00 0.00 C ATOM 103 OH TYR A 6 -3.206 -10.459 5.726 1.00 0.00 O ATOM 0 H TYR A 6 -5.028 -10.379 -0.400 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.627 -12.671 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.873 -12.772 0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.862 -11.074 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.871 -9.389 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.482 -13.487 2.446 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.206 -8.775 3.779 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.819 -12.858 4.876 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.166 -11.267 6.279 1.00 0.00 H new ATOM 113 N ASN A 7 -4.988 -14.002 0.170 1.00 0.00 N ATOM 114 CA ASN A 7 -5.939 -14.770 0.956 1.00 0.00 C ATOM 115 C ASN A 7 -7.360 -14.431 0.502 1.00 0.00 C ATOM 116 O ASN A 7 -8.331 -14.942 1.058 1.00 0.00 O ATOM 117 CB ASN A 7 -5.824 -14.433 2.444 1.00 0.00 C ATOM 118 CG ASN A 7 -5.685 -15.703 3.285 1.00 0.00 C ATOM 119 OD1 ASN A 7 -5.183 -16.722 2.839 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.155 -15.585 4.524 1.00 0.00 N ATOM 0 H ASN A 7 -4.510 -14.532 -0.558 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.722 -15.828 0.809 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.961 -13.787 2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.705 -13.876 2.763 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.107 -16.377 5.165 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.563 -14.703 4.833 1.00 0.00 H new ATOM 127 N GLY A 8 -7.437 -13.572 -0.503 1.00 0.00 N ATOM 128 CA GLY A 8 -8.723 -13.158 -1.038 1.00 0.00 C ATOM 129 C GLY A 8 -9.152 -11.811 -0.453 1.00 0.00 C ATOM 130 O GLY A 8 -10.147 -11.231 -0.887 1.00 0.00 O ATOM 0 H GLY A 8 -6.629 -13.151 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.662 -13.084 -2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.475 -13.913 -0.811 1.00 0.00 H new ATOM 134 N ILE A 9 -8.381 -11.352 0.522 1.00 0.00 N ATOM 135 CA ILE A 9 -8.669 -10.084 1.170 1.00 0.00 C ATOM 136 C ILE A 9 -7.862 -8.975 0.493 1.00 0.00 C ATOM 137 O ILE A 9 -6.646 -8.895 0.663 1.00 0.00 O ATOM 138 CB ILE A 9 -8.430 -10.187 2.678 1.00 0.00 C ATOM 139 CG1 ILE A 9 -8.797 -11.578 3.198 1.00 0.00 C ATOM 140 CG2 ILE A 9 -9.172 -9.079 3.428 1.00 0.00 C ATOM 141 CD1 ILE A 9 -8.407 -11.734 4.669 1.00 0.00 C ATOM 0 H ILE A 9 -7.557 -11.836 0.879 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.722 -9.827 1.054 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.366 -10.045 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.868 -11.742 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.292 -12.338 2.602 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.985 -9.175 4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.818 -8.107 3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.242 -9.164 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.679 -12.732 5.014 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.332 -11.593 4.777 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.932 -10.988 5.266 1.00 0.00 H new ATOM 153 N THR A 10 -8.571 -8.147 -0.260 1.00 0.00 N ATOM 154 CA THR A 10 -7.935 -7.046 -0.964 1.00 0.00 C ATOM 155 C THR A 10 -7.676 -5.880 -0.007 1.00 0.00 C ATOM 156 O THR A 10 -8.528 -5.547 0.815 1.00 0.00 O ATOM 157 CB THR A 10 -8.821 -6.671 -2.154 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.866 -7.858 -2.941 1.00 0.00 O ATOM 159 CG2 THR A 10 -8.162 -5.640 -3.072 1.00 0.00 C ATOM 0 H THR A 10 -9.579 -8.216 -0.398 1.00 0.00 H new ATOM 0 HA THR A 10 -6.956 -7.334 -1.348 1.00 0.00 H new ATOM 0 HB THR A 10 -9.771 -6.279 -1.790 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.422 -7.704 -3.733 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.832 -5.409 -3.900 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.955 -4.730 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.229 -6.045 -3.463 1.00 0.00 H new ATOM 167 N TYR A 11 -6.497 -5.292 -0.147 1.00 0.00 N ATOM 168 CA TYR A 11 -6.116 -4.171 0.694 1.00 0.00 C ATOM 169 C TYR A 11 -5.536 -3.029 -0.144 1.00 0.00 C ATOM 170 O TYR A 11 -4.402 -3.113 -0.613 1.00 0.00 O ATOM 171 CB TYR A 11 -5.031 -4.699 1.635 1.00 0.00 C ATOM 172 CG TYR A 11 -5.558 -5.616 2.740 1.00 0.00 C ATOM 173 CD1 TYR A 11 -6.407 -5.115 3.706 1.00 0.00 C ATOM 174 CD2 TYR A 11 -5.186 -6.945 2.771 1.00 0.00 C ATOM 175 CE1 TYR A 11 -6.903 -5.978 4.746 1.00 0.00 C ATOM 176 CE2 TYR A 11 -5.682 -7.808 3.811 1.00 0.00 C ATOM 177 CZ TYR A 11 -6.516 -7.282 4.748 1.00 0.00 C ATOM 178 OH TYR A 11 -6.985 -8.097 5.730 1.00 0.00 O ATOM 0 H TYR A 11 -5.793 -5.571 -0.830 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.982 -3.782 1.230 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.289 -5.242 1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.518 -3.853 2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.699 -4.076 3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.523 -7.338 2.015 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.568 -5.598 5.508 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.398 -8.849 3.846 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.626 -9.000 5.604 1.00 0.00 H new ATOM 188 N GLU A 12 -6.340 -1.989 -0.305 1.00 0.00 N ATOM 189 CA GLU A 12 -5.921 -0.832 -1.078 1.00 0.00 C ATOM 190 C GLU A 12 -5.414 0.272 -0.148 1.00 0.00 C ATOM 191 O GLU A 12 -6.046 1.320 -0.021 1.00 0.00 O ATOM 192 CB GLU A 12 -7.060 -0.323 -1.964 1.00 0.00 C ATOM 193 CG GLU A 12 -6.532 0.139 -3.324 1.00 0.00 C ATOM 194 CD GLU A 12 -7.346 1.320 -3.856 1.00 0.00 C ATOM 195 OE1 GLU A 12 -7.793 2.127 -3.012 1.00 0.00 O ATOM 196 OE2 GLU A 12 -7.503 1.389 -5.094 1.00 0.00 O ATOM 0 H GLU A 12 -7.280 -1.923 0.087 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.103 -1.133 -1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.797 -1.114 -2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.570 0.503 -1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.485 0.426 -3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.575 -0.687 -4.034 1.00 0.00 H new