USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 1 TYR N :NH3+ 146:sc= 0.178 (180deg=0.0103) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.897 0.342 2.972 1.00 0.00 N ATOM 2 CA TYR A 1 -15.514 0.477 3.505 1.00 0.00 C ATOM 3 C TYR A 1 -14.538 0.888 2.407 1.00 0.00 C ATOM 4 O TYR A 1 -14.819 0.723 1.220 1.00 0.00 O ATOM 5 CB TYR A 1 -15.083 -0.860 4.112 1.00 0.00 C ATOM 6 CG TYR A 1 -15.839 -1.235 5.367 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.509 -0.672 6.594 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.879 -2.154 5.325 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.196 -1.016 7.743 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.569 -2.503 6.470 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.224 -1.931 7.676 1.00 0.00 C ATOM 12 OH TYR A 1 -17.909 -2.276 8.818 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.390 -0.424 3.475 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.412 1.235 3.112 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.858 0.120 1.957 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.505 1.255 4.268 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.219 -1.646 3.369 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.018 -0.818 4.340 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.704 0.045 6.651 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -17.153 -2.603 4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.928 -0.570 8.689 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.375 -3.220 6.421 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.603 -2.932 8.598 1.00 0.00 H new ATOM 24 N THR A 2 -13.388 1.417 2.812 1.00 0.00 N ATOM 25 CA THR A 2 -12.368 1.845 1.862 1.00 0.00 C ATOM 26 C THR A 2 -11.069 1.078 2.083 1.00 0.00 C ATOM 27 O THR A 2 -10.668 0.829 3.220 1.00 0.00 O ATOM 28 CB THR A 2 -12.111 3.346 1.991 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.325 4.052 2.189 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.421 3.938 0.779 1.00 0.00 C ATOM 0 H THR A 2 -13.139 1.559 3.791 1.00 0.00 H new ATOM 0 HA THR A 2 -12.734 1.633 0.857 1.00 0.00 H new ATOM 0 HB THR A 2 -11.453 3.454 2.853 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.137 5.010 2.271 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.267 5.006 0.933 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.457 3.450 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.041 3.785 -0.104 1.00 0.00 H new ATOM 38 N ILE A 3 -10.414 0.708 0.989 1.00 0.00 N ATOM 39 CA ILE A 3 -9.159 -0.029 1.064 1.00 0.00 C ATOM 40 C ILE A 3 -8.024 0.768 0.446 1.00 0.00 C ATOM 41 O ILE A 3 -8.180 1.388 -0.606 1.00 0.00 O ATOM 42 CB ILE A 3 -9.274 -1.406 0.375 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.051 -2.354 1.275 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.901 -1.991 0.050 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.346 -3.693 0.632 1.00 0.00 C ATOM 0 H ILE A 3 -10.731 0.906 0.040 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.940 -0.191 2.119 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.803 -1.275 -0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.485 -2.517 2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.991 -1.882 1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.024 -2.960 -0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.367 -1.316 -0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.331 -2.115 0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.902 -4.318 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.939 -3.541 -0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.409 -4.186 0.371 1.00 0.00 H new ATOM 57 N ALA A 4 -6.882 0.748 1.115 1.00 0.00 N ATOM 58 CA ALA A 4 -5.709 1.473 0.643 1.00 0.00 C ATOM 59 C ALA A 4 -4.445 0.636 0.797 1.00 0.00 C ATOM 60 O ALA A 4 -4.132 0.160 1.888 1.00 0.00 O ATOM 61 CB ALA A 4 -5.566 2.789 1.396 1.00 0.00 C ATOM 0 H ALA A 4 -6.741 0.238 1.987 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.846 1.684 -0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.686 3.321 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.453 3.401 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.456 2.588 2.462 1.00 0.00 H new ATOM 67 N ALA A 5 -3.722 0.463 -0.304 1.00 0.00 N ATOM 68 CA ALA A 5 -2.488 -0.314 -0.292 1.00 0.00 C ATOM 69 C ALA A 5 -1.302 0.532 -0.737 1.00 0.00 C ATOM 70 O ALA A 5 -1.264 1.024 -1.864 1.00 0.00 O ATOM 71 CB ALA A 5 -2.628 -1.538 -1.184 1.00 0.00 C ATOM 0 H ALA A 5 -3.969 0.850 -1.215 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.304 -0.641 0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.700 -2.109 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.445 -2.161 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.840 -1.222 -2.205 1.00 0.00 H new ATOM 77 N LEU A 6 -0.334 0.696 0.157 1.00 0.00 N ATOM 78 CA LEU A 6 0.857 1.480 -0.144 1.00 0.00 C ATOM 79 C LEU A 6 2.118 0.704 0.214 1.00 0.00 C ATOM 80 O LEU A 6 2.378 0.424 1.384 1.00 0.00 O ATOM 81 CB LEU A 6 0.822 2.809 0.613 1.00 0.00 C ATOM 82 CG LEU A 6 2.056 3.692 0.424 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.263 4.009 -1.049 1.00 0.00 C ATOM 84 CD2 LEU A 6 1.921 4.972 1.234 1.00 0.00 C ATOM 0 H LEU A 6 -0.351 0.297 1.095 1.00 0.00 H new ATOM 0 HA LEU A 6 0.871 1.684 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.058 3.368 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.701 2.601 1.676 1.00 0.00 H new ATOM 0 HG LEU A 6 2.930 3.148 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.145 4.638 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.403 3.082 -1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.389 4.535 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.807 5.590 1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.039 5.520 0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.820 4.725 2.291 1.00 0.00 H new ATOM 96 N LEU A 7 2.897 0.355 -0.804 1.00 0.00 N ATOM 97 CA LEU A 7 4.128 -0.393 -0.600 1.00 0.00 C ATOM 98 C LEU A 7 5.301 0.317 -1.297 1.00 0.00 C ATOM 99 O LEU A 7 5.286 0.497 -2.515 1.00 0.00 O ATOM 100 CB LEU A 7 3.931 -1.816 -1.155 1.00 0.00 C ATOM 101 CG LEU A 7 2.768 -2.583 -0.526 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.618 -3.954 -1.166 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.962 -2.705 0.977 1.00 0.00 C ATOM 0 H LEU A 7 2.696 0.579 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 7 4.364 -0.451 0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.770 -1.754 -2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.849 -2.383 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 7 1.850 -2.025 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.785 -4.482 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.427 -3.839 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.535 -4.525 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.125 -3.254 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.890 -3.239 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.010 -1.710 1.420 1.00 0.00 H new ATOM 115 N SER A 8 6.317 0.723 -0.519 1.00 0.00 N ATOM 116 CA SER A 8 7.464 1.401 -1.069 1.00 0.00 C ATOM 117 C SER A 8 8.717 0.576 -0.835 1.00 0.00 C ATOM 118 O SER A 8 9.242 0.500 0.277 1.00 0.00 O ATOM 119 CB SER A 8 7.618 2.783 -0.429 1.00 0.00 C ATOM 120 OG SER A 8 6.357 3.319 -0.065 1.00 0.00 O ATOM 0 H SER A 8 6.352 0.586 0.491 1.00 0.00 H new ATOM 0 HA SER A 8 7.318 1.526 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.254 2.710 0.453 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.116 3.457 -1.126 1.00 0.00 H new ATOM 0 HG SER A 8 6.482 4.201 0.343 1.00 0.00 H new ATOM 126 N PRO A 9 9.202 -0.051 -1.902 1.00 0.00 N ATOM 127 CA PRO A 9 10.399 -0.892 -1.875 1.00 0.00 C ATOM 128 C PRO A 9 11.687 -0.076 -1.941 1.00 0.00 C ATOM 129 O PRO A 9 11.843 0.785 -2.807 1.00 0.00 O ATOM 130 CB PRO A 9 10.239 -1.737 -3.136 1.00 0.00 C ATOM 131 CG PRO A 9 9.501 -0.849 -4.080 1.00 0.00 C ATOM 132 CD PRO A 9 8.582 -0.005 -3.231 1.00 0.00 C ATOM 0 HA PRO A 9 10.481 -1.469 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.206 -2.034 -3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.684 -2.653 -2.934 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.191 -0.224 -4.647 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.934 -1.435 -4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.514 1.016 -3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.569 -0.407 -3.215 1.00 0.00 H new ATOM 140 N TYR A 10 12.608 -0.354 -1.025 1.00 0.00 N ATOM 141 CA TYR A 10 13.882 0.354 -0.988 1.00 0.00 C ATOM 142 C TYR A 10 15.029 -0.601 -0.677 1.00 0.00 C ATOM 143 O TYR A 10 14.969 -1.366 0.285 1.00 0.00 O ATOM 144 CB TYR A 10 13.835 1.479 0.048 1.00 0.00 C ATOM 145 CG TYR A 10 13.744 2.857 -0.564 1.00 0.00 C ATOM 146 CD1 TYR A 10 12.519 3.386 -0.952 1.00 0.00 C ATOM 147 CD2 TYR A 10 14.883 3.630 -0.755 1.00 0.00 C ATOM 148 CE1 TYR A 10 12.432 4.647 -1.513 1.00 0.00 C ATOM 149 CE2 TYR A 10 14.803 4.891 -1.316 1.00 0.00 C ATOM 150 CZ TYR A 10 13.577 5.395 -1.693 1.00 0.00 C ATOM 151 OH TYR A 10 13.494 6.650 -2.252 1.00 0.00 O ATOM 0 H TYR A 10 12.497 -1.063 -0.300 1.00 0.00 H new ATOM 0 HA TYR A 10 14.057 0.788 -1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.978 1.324 0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.727 1.425 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.621 2.803 -0.813 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.846 3.239 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.472 5.044 -1.809 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.698 5.479 -1.458 1.00 0.00 H new ATOM 0 HH TYR A 10 14.390 7.043 -2.308 1.00 0.00 H new ATOM 161 N SER A 11 16.073 -0.551 -1.498 1.00 0.00 N ATOM 162 CA SER A 11 17.236 -1.412 -1.310 1.00 0.00 C ATOM 163 C SER A 11 18.291 -0.719 -0.454 1.00 0.00 C ATOM 164 O SER A 11 19.424 -1.239 -0.377 1.00 0.00 O ATOM 165 CB SER A 11 17.832 -1.799 -2.663 1.00 0.00 C ATOM 166 OG SER A 11 16.821 -1.938 -3.646 1.00 0.00 O ATOM 167 OXT SER A 11 17.977 0.339 0.129 1.00 0.00 O ATOM 0 H SER A 11 16.138 0.076 -2.300 1.00 0.00 H new ATOM 0 HA SER A 11 16.911 -2.315 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.548 -1.040 -2.979 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.381 -2.736 -2.567 1.00 0.00 H new ATOM 0 HG SER A 11 17.229 -2.184 -4.502 1.00 0.00 H new TER 173 SER A 11