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 Set 1.1: A 9 LYS NZ :NH3+ -164:sc= 0.709 (180deg=0) USER MOD Set 1.2: A 12 SER OG : rot -160:sc= 0.637 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= -0.319 X(o=-0.32,f=-0.32) USER MOD Single : A 11 ASN : amide:sc= -0.141 X(o=-0.14,f=0.011) USER MOD Single : A 15 THR OG1 : rot -79:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.573 4.402 -8.121 1.00 0.00 N ATOM 55 CA TYR A 4 1.311 5.637 -8.859 1.00 0.00 C ATOM 56 C TYR A 4 1.507 5.428 -10.365 1.00 0.00 C ATOM 57 O TYR A 4 1.928 4.356 -10.811 1.00 0.00 O ATOM 58 CB TYR A 4 2.200 6.772 -8.330 1.00 0.00 C ATOM 59 CG TYR A 4 1.494 8.109 -8.183 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.393 8.238 -7.314 1.00 0.00 C ATOM 61 CD2 TYR A 4 1.937 9.228 -8.914 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.273 9.471 -7.186 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.279 10.464 -8.795 1.00 0.00 C ATOM 64 CZ TYR A 4 0.167 10.592 -7.930 1.00 0.00 C ATOM 65 OH TYR A 4 -0.468 11.794 -7.816 1.00 0.00 O ATOM 0 HA TYR A 4 0.270 5.921 -8.702 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.602 6.479 -7.360 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.049 6.896 -9.003 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.058 7.385 -6.742 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.789 9.136 -9.571 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.119 9.562 -6.521 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.622 11.316 -9.364 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.032 12.451 -8.398 1.00 0.00 H new ATOM 75 N HIS A 5 1.227 6.484 -11.129 1.00 0.00 N ATOM 76 CA HIS A 5 1.394 6.531 -12.576 1.00 0.00 C ATOM 77 C HIS A 5 2.657 7.349 -12.877 1.00 0.00 C ATOM 78 O HIS A 5 3.660 6.821 -13.363 1.00 0.00 O ATOM 79 CB HIS A 5 0.135 7.132 -13.240 1.00 0.00 C ATOM 80 CG HIS A 5 -0.385 6.295 -14.383 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.175 6.521 -15.734 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.160 5.172 -14.266 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.809 5.551 -16.420 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.414 4.719 -15.548 1.00 0.00 N ATOM 0 H HIS A 5 0.866 7.356 -10.743 1.00 0.00 H new ATOM 0 HA HIS A 5 1.514 5.529 -12.989 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.648 7.240 -12.490 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.366 8.133 -13.605 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.507 4.725 -13.346 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.830 5.455 -17.496 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.965 3.896 -15.792 1.00 0.00 H new ATOM 93 N ALA A 6 2.635 8.641 -12.526 1.00 0.00 N ATOM 94 CA ALA A 6 3.734 9.585 -12.726 1.00 0.00 C ATOM 95 C ALA A 6 4.690 9.531 -11.532 1.00 0.00 C ATOM 96 O ALA A 6 4.915 10.526 -10.839 1.00 0.00 O ATOM 97 CB ALA A 6 3.167 10.990 -12.968 1.00 0.00 C ATOM 0 H ALA A 6 1.823 9.069 -12.080 1.00 0.00 H new ATOM 0 HA ALA A 6 4.311 9.312 -13.609 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.987 11.693 -13.117 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.533 10.979 -13.855 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.577 11.298 -12.105 1.00 0.00 H new ATOM 103 N HIS A 7 5.189 8.328 -11.262 1.00 0.00 N ATOM 104 CA HIS A 7 6.157 8.035 -10.230 1.00 0.00 C ATOM 105 C HIS A 7 7.416 8.921 -10.338 1.00 0.00 C ATOM 106 O HIS A 7 7.771 9.357 -11.442 1.00 0.00 O ATOM 107 CB HIS A 7 6.540 6.547 -10.277 1.00 0.00 C ATOM 108 CG HIS A 7 6.672 5.949 -11.661 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.410 6.464 -12.716 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.981 4.864 -12.128 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.149 5.718 -13.805 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.297 4.729 -13.468 1.00 0.00 N ATOM 0 H HIS A 7 4.911 7.498 -11.786 1.00 0.00 H new ATOM 0 HA HIS A 7 5.692 8.260 -9.270 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.487 6.417 -9.753 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.790 5.980 -9.726 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.315 4.233 -11.558 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.557 5.885 -14.791 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.945 4.005 -14.094 1.00 0.00 H new ATOM 121 N PRO A 8 8.122 9.129 -9.210 1.00 0.00 N ATOM 122 CA PRO A 8 9.279 10.002 -9.118 1.00 0.00 C ATOM 123 C PRO A 8 10.471 9.464 -9.909 1.00 0.00 C ATOM 124 O PRO A 8 10.626 8.261 -10.127 1.00 0.00 O ATOM 125 CB PRO A 8 9.584 10.117 -7.622 1.00 0.00 C ATOM 126 CG PRO A 8 9.028 8.834 -7.019 1.00 0.00 C ATOM 127 CD PRO A 8 7.832 8.536 -7.911 1.00 0.00 C ATOM 0 HA PRO A 8 9.076 10.978 -9.558 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.655 10.209 -7.441 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.111 10.997 -7.187 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.760 8.026 -7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.733 8.970 -5.979 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.675 7.461 -8.002 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.919 8.956 -7.488 1.00 0.00 H new ATOM 135 N LYS A 9 11.317 10.401 -10.330 1.00 0.00 N ATOM 136 CA LYS A 9 12.521 10.183 -11.110 1.00 0.00 C ATOM 137 C LYS A 9 13.743 10.008 -10.186 1.00 0.00 C ATOM 138 O LYS A 9 13.659 10.332 -8.995 1.00 0.00 O ATOM 139 CB LYS A 9 12.676 11.420 -12.005 1.00 0.00 C ATOM 140 CG LYS A 9 11.661 11.455 -13.162 1.00 0.00 C ATOM 141 CD LYS A 9 11.869 12.674 -14.073 1.00 0.00 C ATOM 142 CE LYS A 9 13.118 12.520 -14.954 1.00 0.00 C ATOM 143 NZ LYS A 9 13.446 13.773 -15.674 1.00 0.00 N ATOM 0 H LYS A 9 11.167 11.388 -10.121 1.00 0.00 H new ATOM 0 HA LYS A 9 12.452 9.274 -11.707 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.558 12.318 -11.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.686 11.442 -12.414 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.751 10.542 -13.751 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.649 11.474 -12.756 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.992 12.809 -14.706 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.963 13.572 -13.463 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.965 12.225 -14.334 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.957 11.719 -15.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.109 13.565 -16.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.576 14.186 -16.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.883 14.448 -15.015 1.00 0.00 H new ATOM 172 N ASN A 11 18.050 10.880 -10.453 1.00 0.00 N ATOM 173 CA ASN A 11 18.940 12.042 -10.337 1.00 0.00 C ATOM 174 C ASN A 11 18.556 13.193 -11.280 1.00 0.00 C ATOM 175 O ASN A 11 19.401 13.831 -11.909 1.00 0.00 O ATOM 176 CB ASN A 11 20.401 11.600 -10.510 1.00 0.00 C ATOM 177 CG ASN A 11 20.788 11.248 -11.952 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.131 10.433 -12.600 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.857 11.838 -12.476 1.00 0.00 N ATOM 0 HA ASN A 11 18.822 12.453 -9.334 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.054 12.398 -10.155 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.583 10.733 -9.875 1.00 0.00 H new ATOM 0 HD21 ASN A 11 22.145 11.618 -13.429 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.390 12.511 -11.925 1.00 0.00 H new ATOM 186 N SER A 12 17.263 13.485 -11.374 1.00 0.00 N ATOM 187 CA SER A 12 16.716 14.491 -12.275 1.00 0.00 C ATOM 188 C SER A 12 17.244 15.898 -11.958 1.00 0.00 C ATOM 189 O SER A 12 17.297 16.750 -12.846 1.00 0.00 O ATOM 190 CB SER A 12 15.183 14.411 -12.226 1.00 0.00 C ATOM 191 OG SER A 12 14.567 15.078 -13.319 1.00 0.00 O ATOM 0 H SER A 12 16.551 13.018 -10.813 1.00 0.00 H new ATOM 0 HA SER A 12 17.047 14.285 -13.293 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.877 13.365 -12.224 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.829 14.848 -11.292 1.00 0.00 H new ATOM 0 HG SER A 12 13.634 15.279 -13.096 1.00 0.00 H new ATOM 217 N TRP A 14 20.098 16.967 -11.756 1.00 0.00 N ATOM 218 CA TRP A 14 21.320 17.166 -12.514 1.00 0.00 C ATOM 219 C TRP A 14 21.048 17.631 -13.956 1.00 0.00 C ATOM 220 O TRP A 14 21.999 17.815 -14.722 1.00 0.00 O ATOM 221 CB TRP A 14 22.092 15.841 -12.481 1.00 0.00 C ATOM 222 CG TRP A 14 22.613 15.426 -11.133 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.881 15.041 -10.062 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.001 15.373 -10.687 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.714 14.739 -9.003 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.039 14.928 -9.333 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.232 15.671 -11.303 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.245 14.775 -8.629 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.449 15.523 -10.610 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.457 15.074 -9.276 1.00 0.00 C ATOM 0 HA TRP A 14 21.909 17.965 -12.064 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.441 15.052 -12.857 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.934 15.915 -13.169 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.803 14.979 -10.039 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.390 14.417 -8.091 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.243 16.019 -12.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.241 14.432 -7.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.381 15.755 -11.104 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.393 14.959 -8.750 1.00 0.00 H new ATOM 241 N THR A 15 19.779 17.798 -14.344 1.00 0.00 N ATOM 242 CA THR A 15 19.406 18.312 -15.661 1.00 0.00 C ATOM 243 C THR A 15 19.890 19.762 -15.832 1.00 0.00 C ATOM 244 O THR A 15 20.253 20.135 -16.971 1.00 0.00 O ATOM 245 CB THR A 15 17.896 18.135 -15.924 1.00 0.00 C ATOM 246 OG1 THR A 15 17.082 18.565 -14.843 1.00 0.00 O ATOM 247 CG2 THR A 15 17.557 16.672 -16.249 1.00 0.00 C ATOM 248 OXT THR A 15 19.944 20.523 -14.835 1.00 0.00 O ATOM 0 H THR A 15 18.980 17.579 -13.749 1.00 0.00 H new ATOM 0 HA THR A 15 19.911 17.723 -16.426 1.00 0.00 H new ATOM 0 HB THR A 15 17.676 18.771 -16.781 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.069 17.874 -14.148 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.486 16.578 -16.430 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.104 16.361 -17.139 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.840 16.038 -15.409 1.00 0.00 H new