USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.402 X(o=-0.4,f=-0.4) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0163) USER MOD Single : A 11 ASN : amide:sc= -0.186 X(o=-0.19,f=0.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.821 4.723 -8.231 1.00 0.00 N ATOM 55 CA TYR A 4 1.514 5.952 -8.961 1.00 0.00 C ATOM 56 C TYR A 4 1.580 5.726 -10.476 1.00 0.00 C ATOM 57 O TYR A 4 1.954 4.649 -10.948 1.00 0.00 O ATOM 58 CB TYR A 4 2.454 7.084 -8.520 1.00 0.00 C ATOM 59 CG TYR A 4 1.774 8.429 -8.331 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.752 8.578 -7.373 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.163 9.536 -9.110 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.109 9.817 -7.205 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.527 10.779 -8.949 1.00 0.00 C ATOM 64 CZ TYR A 4 0.493 10.926 -7.995 1.00 0.00 C ATOM 65 OH TYR A 4 -0.120 12.135 -7.842 1.00 0.00 O ATOM 0 HA TYR A 4 0.493 6.248 -8.723 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.932 6.798 -7.583 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.245 7.192 -9.262 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.461 7.735 -6.764 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.955 9.429 -9.836 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.678 9.922 -6.473 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.828 11.622 -9.554 1.00 0.00 H new ATOM 0 HH TYR A 4 0.272 12.782 -8.466 1.00 0.00 H new ATOM 75 N HIS A 5 1.244 6.778 -11.222 1.00 0.00 N ATOM 76 CA HIS A 5 1.306 6.811 -12.678 1.00 0.00 C ATOM 77 C HIS A 5 2.581 7.569 -13.071 1.00 0.00 C ATOM 78 O HIS A 5 3.528 6.993 -13.609 1.00 0.00 O ATOM 79 CB HIS A 5 0.031 7.464 -13.257 1.00 0.00 C ATOM 80 CG HIS A 5 -0.592 6.654 -14.368 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.451 6.874 -15.728 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.408 5.566 -14.206 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.166 5.935 -16.377 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.756 5.128 -15.472 1.00 0.00 N ATOM 0 H HIS A 5 0.912 7.653 -10.817 1.00 0.00 H new ATOM 0 HA HIS A 5 1.347 5.804 -13.093 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.698 7.596 -12.458 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.276 8.458 -13.632 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.721 5.132 -13.268 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.253 5.843 -17.450 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.356 4.331 -15.684 1.00 0.00 H new ATOM 93 N ALA A 6 2.629 8.867 -12.746 1.00 0.00 N ATOM 94 CA ALA A 6 3.733 9.768 -13.075 1.00 0.00 C ATOM 95 C ALA A 6 4.737 9.809 -11.922 1.00 0.00 C ATOM 96 O ALA A 6 5.007 10.861 -11.339 1.00 0.00 O ATOM 97 CB ALA A 6 3.177 11.154 -13.422 1.00 0.00 C ATOM 0 H ALA A 6 1.878 9.329 -12.233 1.00 0.00 H new ATOM 0 HA ALA A 6 4.269 9.402 -13.950 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.000 11.825 -13.667 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.507 11.073 -14.278 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.628 11.550 -12.568 1.00 0.00 H new ATOM 103 N HIS A 7 5.233 8.629 -11.561 1.00 0.00 N ATOM 104 CA HIS A 7 6.240 8.435 -10.542 1.00 0.00 C ATOM 105 C HIS A 7 7.513 9.262 -10.825 1.00 0.00 C ATOM 106 O HIS A 7 7.835 9.522 -11.994 1.00 0.00 O ATOM 107 CB HIS A 7 6.562 6.941 -10.384 1.00 0.00 C ATOM 108 CG HIS A 7 6.502 6.119 -11.653 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.180 6.378 -12.833 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.651 5.072 -11.883 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.731 5.517 -13.765 1.00 0.00 C ATOM 112 NE2 HIS A 7 5.816 4.701 -13.206 1.00 0.00 N ATOM 0 H HIS A 7 4.929 7.755 -11.990 1.00 0.00 H new ATOM 0 HA HIS A 7 5.834 8.799 -9.598 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.561 6.847 -9.959 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.867 6.513 -9.662 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.979 4.621 -11.168 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.053 5.485 -14.796 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.328 3.940 -13.678 1.00 0.00 H new ATOM 121 N PRO A 8 8.255 9.635 -9.765 1.00 0.00 N ATOM 122 CA PRO A 8 9.371 10.567 -9.821 1.00 0.00 C ATOM 123 C PRO A 8 10.584 9.987 -10.549 1.00 0.00 C ATOM 124 O PRO A 8 10.776 8.773 -10.640 1.00 0.00 O ATOM 125 CB PRO A 8 9.684 10.903 -8.359 1.00 0.00 C ATOM 126 CG PRO A 8 9.228 9.675 -7.583 1.00 0.00 C ATOM 127 CD PRO A 8 8.026 9.208 -8.391 1.00 0.00 C ATOM 0 HA PRO A 8 9.115 11.457 -10.395 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.747 11.093 -8.214 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.153 11.798 -8.034 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.006 8.913 -7.534 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.957 9.920 -6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.919 8.125 -8.335 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.105 9.640 -8.000 1.00 0.00 H new ATOM 135 N LYS A 9 11.414 10.897 -11.058 1.00 0.00 N ATOM 136 CA LYS A 9 12.694 10.611 -11.689 1.00 0.00 C ATOM 137 C LYS A 9 13.783 10.426 -10.611 1.00 0.00 C ATOM 138 O LYS A 9 13.611 10.900 -9.483 1.00 0.00 O ATOM 139 CB LYS A 9 13.026 11.787 -12.623 1.00 0.00 C ATOM 140 CG LYS A 9 12.481 11.692 -14.060 1.00 0.00 C ATOM 141 CD LYS A 9 10.946 11.713 -14.196 1.00 0.00 C ATOM 142 CE LYS A 9 10.272 10.333 -14.097 1.00 0.00 C ATOM 143 NZ LYS A 9 10.539 9.476 -15.281 1.00 0.00 N ATOM 0 H LYS A 9 11.200 11.894 -11.039 1.00 0.00 H new ATOM 0 HA LYS A 9 12.648 9.687 -12.265 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.642 12.702 -12.171 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.110 11.888 -12.674 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.890 12.520 -14.639 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.855 10.772 -14.510 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.535 12.359 -13.420 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.686 12.161 -15.155 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.625 9.825 -13.199 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.196 10.466 -13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.994 8.594 -15.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.256 9.980 -16.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.554 9.253 -15.326 1.00 0.00 H new ATOM 172 N ASN A 11 17.946 10.859 -10.536 1.00 0.00 N ATOM 173 CA ASN A 11 18.926 11.947 -10.451 1.00 0.00 C ATOM 174 C ASN A 11 18.444 13.217 -11.169 1.00 0.00 C ATOM 175 O ASN A 11 19.181 13.865 -11.912 1.00 0.00 O ATOM 176 CB ASN A 11 20.299 11.467 -10.951 1.00 0.00 C ATOM 177 CG ASN A 11 20.385 11.260 -12.469 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.502 10.658 -13.079 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.450 11.736 -13.106 1.00 0.00 N ATOM 0 HA ASN A 11 19.036 12.227 -9.403 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.055 12.193 -10.652 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.545 10.528 -10.454 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.543 11.604 -14.113 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.174 12.233 -12.588 1.00 0.00 H new ATOM 186 N SER A 12 17.187 13.586 -10.935 1.00 0.00 N ATOM 187 CA SER A 12 16.517 14.704 -11.589 1.00 0.00 C ATOM 188 C SER A 12 17.266 16.026 -11.351 1.00 0.00 C ATOM 189 O SER A 12 17.326 16.888 -12.230 1.00 0.00 O ATOM 190 CB SER A 12 15.067 14.747 -11.077 1.00 0.00 C ATOM 191 OG SER A 12 14.226 15.549 -11.890 1.00 0.00 O ATOM 0 H SER A 12 16.590 13.100 -10.265 1.00 0.00 H new ATOM 0 HA SER A 12 16.513 14.564 -12.670 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.669 13.733 -11.038 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.057 15.133 -10.058 1.00 0.00 H new ATOM 0 HG SER A 12 13.316 15.543 -11.525 1.00 0.00 H new ATOM 217 N TRP A 14 20.242 16.842 -11.445 1.00 0.00 N ATOM 218 CA TRP A 14 21.431 16.930 -12.270 1.00 0.00 C ATOM 219 C TRP A 14 21.109 17.249 -13.737 1.00 0.00 C ATOM 220 O TRP A 14 22.029 17.464 -14.531 1.00 0.00 O ATOM 221 CB TRP A 14 22.153 15.586 -12.150 1.00 0.00 C ATOM 222 CG TRP A 14 22.651 15.239 -10.776 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.909 14.754 -9.754 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.003 15.373 -10.245 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.706 14.559 -8.645 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.013 14.925 -8.890 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.222 15.838 -10.779 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.181 14.928 -8.110 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.400 15.847 -10.007 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.382 15.390 -8.676 1.00 0.00 C ATOM 0 HA TRP A 14 22.058 17.752 -11.924 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.476 14.799 -12.481 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.001 15.586 -12.835 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.849 14.550 -9.800 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.371 14.190 -7.755 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.253 16.194 -11.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.157 14.580 -7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.322 16.207 -10.439 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.289 15.394 -8.090 1.00 0.00 H new ATOM 241 N THR A 15 19.827 17.268 -14.103 1.00 0.00 N ATOM 242 CA THR A 15 19.368 17.624 -15.440 1.00 0.00 C ATOM 243 C THR A 15 19.562 19.136 -15.627 1.00 0.00 C ATOM 244 O THR A 15 20.155 19.544 -16.652 1.00 0.00 O ATOM 245 CB THR A 15 17.909 17.164 -15.628 1.00 0.00 C ATOM 246 OG1 THR A 15 17.790 15.785 -15.295 1.00 0.00 O ATOM 247 CG2 THR A 15 17.430 17.352 -17.073 1.00 0.00 C ATOM 248 OXT THR A 15 19.160 19.919 -14.733 1.00 0.00 O ATOM 0 H THR A 15 19.067 17.032 -13.465 1.00 0.00 H new ATOM 0 HA THR A 15 19.947 17.118 -16.212 1.00 0.00 H new ATOM 0 HB THR A 15 17.292 17.777 -14.971 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.860 15.499 -15.415 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.397 17.015 -17.161 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.492 18.406 -17.343 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.060 16.768 -17.744 1.00 0.00 H new