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+ -110:sc= 0.0782 (180deg=0) 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 4:sc= 1.04 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -67:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.547 0.195 2.850 1.00 0.00 N ATOM 2 CA TYR A 1 -15.406 1.084 3.192 1.00 0.00 C ATOM 3 C TYR A 1 -14.378 1.121 2.064 1.00 0.00 C ATOM 4 O TYR A 1 -14.405 0.287 1.159 1.00 0.00 O ATOM 5 CB TYR A 1 -14.759 0.571 4.480 1.00 0.00 C ATOM 6 CG TYR A 1 -15.410 1.099 5.740 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.136 2.382 6.199 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.297 0.316 6.469 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.728 2.869 7.349 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.892 0.797 7.620 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.604 2.074 8.055 1.00 0.00 C ATOM 12 OH TYR A 1 -17.194 2.556 9.202 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.398 0.770 2.686 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.322 -0.343 1.989 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.721 -0.465 3.635 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.773 2.100 3.334 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.802 -0.518 4.489 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.705 0.849 4.482 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.450 3.008 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.525 -0.684 6.131 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.505 3.868 7.693 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.579 0.176 8.176 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.785 1.871 9.578 1.00 0.00 H new ATOM 24 N THR A 2 -13.473 2.091 2.129 1.00 0.00 N ATOM 25 CA THR A 2 -12.433 2.237 1.116 1.00 0.00 C ATOM 26 C THR A 2 -11.106 1.682 1.622 1.00 0.00 C ATOM 27 O THR A 2 -10.616 2.082 2.679 1.00 0.00 O ATOM 28 CB THR A 2 -12.273 3.708 0.727 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.507 4.248 0.288 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.257 3.930 -0.372 1.00 0.00 C ATOM 0 H THR A 2 -13.438 2.788 2.873 1.00 0.00 H new ATOM 0 HA THR A 2 -12.732 1.669 0.235 1.00 0.00 H new ATOM 0 HB THR A 2 -11.922 4.208 1.629 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.384 5.190 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.193 4.994 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.282 3.570 -0.044 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.563 3.386 -1.266 1.00 0.00 H new ATOM 38 N ILE A 3 -10.529 0.754 0.863 1.00 0.00 N ATOM 39 CA ILE A 3 -9.260 0.141 1.238 1.00 0.00 C ATOM 40 C ILE A 3 -8.116 0.678 0.396 1.00 0.00 C ATOM 41 O ILE A 3 -8.243 0.855 -0.816 1.00 0.00 O ATOM 42 CB ILE A 3 -9.313 -1.394 1.113 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.119 -1.972 2.267 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.912 -1.996 1.094 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.495 -3.424 2.074 1.00 0.00 C ATOM 0 H ILE A 3 -10.920 0.411 -0.014 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.083 0.401 2.282 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.796 -1.647 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.543 -1.874 3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.028 -1.384 2.395 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.983 -3.080 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.356 -1.598 0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.394 -1.741 2.018 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.068 -3.769 2.935 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.098 -3.527 1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.590 -4.024 1.976 1.00 0.00 H new ATOM 57 N ALA A 4 -6.996 0.934 1.054 1.00 0.00 N ATOM 58 CA ALA A 4 -5.812 1.455 0.380 1.00 0.00 C ATOM 59 C ALA A 4 -4.561 0.683 0.785 1.00 0.00 C ATOM 60 O ALA A 4 -4.365 0.372 1.960 1.00 0.00 O ATOM 61 CB ALA A 4 -5.642 2.936 0.687 1.00 0.00 C ATOM 0 H ALA A 4 -6.880 0.790 2.057 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.951 1.328 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.755 3.314 0.178 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.519 3.482 0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.530 3.074 1.762 1.00 0.00 H new ATOM 67 N ALA A 5 -3.716 0.381 -0.194 1.00 0.00 N ATOM 68 CA ALA A 5 -2.480 -0.350 0.062 1.00 0.00 C ATOM 69 C ALA A 5 -1.298 0.310 -0.640 1.00 0.00 C ATOM 70 O ALA A 5 -1.299 0.473 -1.861 1.00 0.00 O ATOM 71 CB ALA A 5 -2.620 -1.800 -0.379 1.00 0.00 C ATOM 0 H ALA A 5 -3.864 0.631 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.290 -0.328 1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.689 -2.332 -0.181 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.432 -2.272 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.839 -1.836 -1.446 1.00 0.00 H new ATOM 77 N LEU A 6 -0.292 0.690 0.140 1.00 0.00 N ATOM 78 CA LEU A 6 0.897 1.335 -0.405 1.00 0.00 C ATOM 79 C LEU A 6 2.162 0.640 0.088 1.00 0.00 C ATOM 80 O LEU A 6 2.348 0.450 1.290 1.00 0.00 O ATOM 81 CB LEU A 6 0.921 2.813 -0.013 1.00 0.00 C ATOM 82 CG LEU A 6 2.113 3.608 -0.551 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.138 3.572 -2.072 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.062 5.043 -0.048 1.00 0.00 C ATOM 0 H LEU A 6 -0.276 0.563 1.152 1.00 0.00 H new ATOM 0 HA LEU A 6 0.863 1.257 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.002 3.282 -0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.917 2.885 1.075 1.00 0.00 H new ATOM 0 HG LEU A 6 3.030 3.147 -0.185 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.993 4.143 -2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.221 2.539 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.218 4.008 -2.461 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.916 5.596 -0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.139 5.514 -0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.094 5.048 1.042 1.00 0.00 H new ATOM 96 N LEU A 7 3.025 0.260 -0.847 1.00 0.00 N ATOM 97 CA LEU A 7 4.270 -0.418 -0.509 1.00 0.00 C ATOM 98 C LEU A 7 5.467 0.310 -1.145 1.00 0.00 C ATOM 99 O LEU A 7 5.537 0.443 -2.366 1.00 0.00 O ATOM 100 CB LEU A 7 4.193 -1.884 -0.990 1.00 0.00 C ATOM 101 CG LEU A 7 3.049 -2.699 -0.384 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.092 -4.137 -0.880 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.112 -2.652 1.134 1.00 0.00 C ATOM 0 H LEU A 7 2.885 0.410 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 7 4.412 -0.406 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.090 -1.891 -2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.136 -2.378 -0.756 1.00 0.00 H new ATOM 0 HG LEU A 7 2.105 -2.259 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.270 -4.699 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.997 -4.150 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.040 -4.593 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.292 -3.236 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.061 -3.067 1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.028 -1.618 1.470 1.00 0.00 H new ATOM 115 N SER A 8 6.410 0.784 -0.312 1.00 0.00 N ATOM 116 CA SER A 8 7.571 1.482 -0.803 1.00 0.00 C ATOM 117 C SER A 8 8.773 0.552 -0.797 1.00 0.00 C ATOM 118 O SER A 8 9.341 0.243 0.251 1.00 0.00 O ATOM 119 CB SER A 8 7.857 2.714 0.059 1.00 0.00 C ATOM 120 OG SER A 8 8.439 2.346 1.299 1.00 0.00 O ATOM 0 H SER A 8 6.374 0.687 0.703 1.00 0.00 H new ATOM 0 HA SER A 8 7.377 1.810 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.527 3.388 -0.475 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.931 3.260 0.236 1.00 0.00 H new ATOM 0 HG SER A 8 8.589 1.378 1.316 1.00 0.00 H new ATOM 126 N PRO A 9 9.161 0.101 -1.985 1.00 0.00 N ATOM 127 CA PRO A 9 10.295 -0.806 -2.173 1.00 0.00 C ATOM 128 C PRO A 9 11.639 -0.091 -2.089 1.00 0.00 C ATOM 129 O PRO A 9 11.816 0.988 -2.655 1.00 0.00 O ATOM 130 CB PRO A 9 10.066 -1.346 -3.583 1.00 0.00 C ATOM 131 CG PRO A 9 9.340 -0.252 -4.288 1.00 0.00 C ATOM 132 CD PRO A 9 8.485 0.426 -3.247 1.00 0.00 C ATOM 0 HA PRO A 9 10.340 -1.573 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.009 -1.579 -4.077 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.480 -2.265 -3.566 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.040 0.453 -4.736 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.727 -0.650 -5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.433 1.503 -3.409 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.461 0.052 -3.262 1.00 0.00 H new ATOM 140 N TYR A 10 12.585 -0.702 -1.382 1.00 0.00 N ATOM 141 CA TYR A 10 13.917 -0.127 -1.224 1.00 0.00 C ATOM 142 C TYR A 10 14.990 -1.125 -1.646 1.00 0.00 C ATOM 143 O TYR A 10 15.040 -2.248 -1.143 1.00 0.00 O ATOM 144 CB TYR A 10 14.143 0.300 0.229 1.00 0.00 C ATOM 145 CG TYR A 10 13.541 1.644 0.568 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.112 2.820 0.101 1.00 0.00 C ATOM 147 CD2 TYR A 10 12.398 1.736 1.353 1.00 0.00 C ATOM 148 CE1 TYR A 10 13.563 4.052 0.408 1.00 0.00 C ATOM 149 CE2 TYR A 10 11.843 2.963 1.665 1.00 0.00 C ATOM 150 CZ TYR A 10 12.429 4.117 1.189 1.00 0.00 C ATOM 151 OH TYR A 10 11.880 5.341 1.497 1.00 0.00 O ATOM 0 H TYR A 10 12.454 -1.596 -0.909 1.00 0.00 H new ATOM 0 HA TYR A 10 13.987 0.750 -1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.719 -0.455 0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.214 0.331 0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.000 2.772 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.936 0.834 1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.020 4.958 0.038 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.956 3.018 2.278 1.00 0.00 H new ATOM 0 HH TYR A 10 11.084 5.212 2.054 1.00 0.00 H new ATOM 161 N SER A 11 15.847 -0.709 -2.574 1.00 0.00 N ATOM 162 CA SER A 11 16.920 -1.567 -3.066 1.00 0.00 C ATOM 163 C SER A 11 16.353 -2.827 -3.711 1.00 0.00 C ATOM 164 O SER A 11 17.154 -3.692 -4.126 1.00 0.00 O ATOM 165 CB SER A 11 17.868 -1.943 -1.924 1.00 0.00 C ATOM 166 OG SER A 11 17.382 -3.062 -1.200 1.00 0.00 O ATOM 167 OXT SER A 11 15.111 -2.939 -3.797 1.00 0.00 O ATOM 0 H SER A 11 15.819 0.217 -3.000 1.00 0.00 H new ATOM 0 HA SER A 11 17.478 -1.013 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.855 -2.168 -2.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.985 -1.094 -1.251 1.00 0.00 H new ATOM 0 HG SER A 11 16.563 -2.812 -0.723 1.00 0.00 H new TER 173 SER A 11