USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -13:sc= 0.669 USER MOD Single : A 8 THR OG1 : rot 92:sc= 1.04 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.770 -10.185 -6.257 1.00 0.00 N ATOM 27 CA LEU A 3 -2.034 -8.900 -6.235 1.00 0.00 C ATOM 28 C LEU A 3 -2.899 -7.701 -5.807 1.00 0.00 C ATOM 29 O LEU A 3 -2.458 -6.861 -5.024 1.00 0.00 O ATOM 30 CB LEU A 3 -1.342 -8.595 -7.570 1.00 0.00 C ATOM 31 CG LEU A 3 -2.311 -8.252 -8.708 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.736 -7.099 -9.533 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.570 -9.470 -9.596 1.00 0.00 C ATOM 0 HA LEU A 3 -1.269 -9.039 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.653 -7.762 -7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.743 -9.457 -7.863 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.266 -7.949 -8.278 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.423 -6.853 -10.343 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.601 -6.226 -8.894 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.774 -7.395 -9.951 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.260 -9.198 -10.394 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.630 -9.811 -10.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.005 -10.271 -8.998 1.00 0.00 H new ATOM 45 N ALA A 4 -4.180 -7.754 -6.180 1.00 0.00 N ATOM 46 CA ALA A 4 -5.202 -6.779 -5.752 1.00 0.00 C ATOM 47 C ALA A 4 -5.309 -6.663 -4.220 1.00 0.00 C ATOM 48 O ALA A 4 -5.592 -5.593 -3.705 1.00 0.00 O ATOM 49 CB ALA A 4 -6.557 -7.149 -6.357 1.00 0.00 C ATOM 0 H ALA A 4 -4.547 -8.481 -6.794 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.891 -5.800 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.308 -6.426 -6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.484 -7.140 -7.445 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.846 -8.145 -6.020 1.00 0.00 H new ATOM 55 N SER A 5 -4.912 -7.725 -3.519 1.00 0.00 N ATOM 56 CA SER A 5 -4.855 -7.769 -2.043 1.00 0.00 C ATOM 57 C SER A 5 -3.479 -7.328 -1.508 1.00 0.00 C ATOM 58 O SER A 5 -3.391 -6.528 -0.580 1.00 0.00 O ATOM 59 CB SER A 5 -5.168 -9.186 -1.556 1.00 0.00 C ATOM 60 OG SER A 5 -5.177 -9.206 -0.130 1.00 0.00 O ATOM 0 H SER A 5 -4.615 -8.596 -3.959 1.00 0.00 H new ATOM 0 HA SER A 5 -5.600 -7.071 -1.661 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.135 -9.509 -1.941 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.423 -9.886 -1.936 1.00 0.00 H new ATOM 0 HG SER A 5 -5.379 -10.112 0.183 1.00 0.00 H new ATOM 66 N THR A 6 -2.414 -7.751 -2.191 1.00 0.00 N ATOM 67 CA THR A 6 -1.024 -7.313 -1.897 1.00 0.00 C ATOM 68 C THR A 6 -0.839 -5.783 -1.981 1.00 0.00 C ATOM 69 O THR A 6 -0.069 -5.198 -1.219 1.00 0.00 O ATOM 70 CB THR A 6 0.018 -8.020 -2.786 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.064 -7.575 -4.142 1.00 0.00 O ATOM 72 CG2 THR A 6 -0.106 -9.547 -2.722 1.00 0.00 C ATOM 0 H THR A 6 -2.478 -8.409 -2.968 1.00 0.00 H new ATOM 0 HA THR A 6 -0.850 -7.610 -0.863 1.00 0.00 H new ATOM 0 HB THR A 6 0.996 -7.749 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.891 -7.065 -4.270 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.649 -10.001 -3.364 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.043 -9.881 -1.695 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.098 -9.846 -3.061 1.00 0.00 H new ATOM 80 N LEU A 7 -1.685 -5.145 -2.797 1.00 0.00 N ATOM 81 CA LEU A 7 -1.761 -3.677 -2.919 1.00 0.00 C ATOM 82 C LEU A 7 -2.728 -3.021 -1.917 1.00 0.00 C ATOM 83 O LEU A 7 -2.802 -1.802 -1.869 1.00 0.00 O ATOM 84 CB LEU A 7 -2.070 -3.249 -4.368 1.00 0.00 C ATOM 85 CG LEU A 7 -3.446 -3.609 -4.958 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.574 -2.684 -4.487 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.367 -3.556 -6.483 1.00 0.00 C ATOM 0 H LEU A 7 -2.346 -5.635 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.770 -3.305 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.956 -2.167 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.307 -3.685 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.687 -4.611 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.514 -2.996 -4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.660 -2.739 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.351 -1.659 -4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.339 -3.810 -6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.085 -2.551 -6.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.621 -4.269 -6.834 1.00 0.00 H new ATOM 99 N THR A 8 -3.451 -3.826 -1.146 1.00 0.00 N ATOM 100 CA THR A 8 -4.426 -3.379 -0.123 1.00 0.00 C ATOM 101 C THR A 8 -3.780 -3.326 1.277 1.00 0.00 C ATOM 102 O THR A 8 -4.299 -2.699 2.196 1.00 0.00 O ATOM 103 CB THR A 8 -5.666 -4.298 -0.194 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.264 -4.090 -1.473 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.736 -4.076 0.882 1.00 0.00 C ATOM 0 H THR A 8 -3.382 -4.842 -1.207 1.00 0.00 H new ATOM 0 HA THR A 8 -4.750 -2.358 -0.326 1.00 0.00 H new ATOM 0 HB THR A 8 -5.306 -5.313 -0.024 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.897 -4.733 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.556 -4.778 0.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.299 -4.236 1.868 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.114 -3.056 0.814 1.00 0.00 H new ATOM 113 N ARG A 9 -2.598 -3.927 1.396 1.00 0.00 N ATOM 114 CA ARG A 9 -1.831 -3.921 2.652 1.00 0.00 C ATOM 115 C ARG A 9 -0.647 -2.939 2.625 1.00 0.00 C ATOM 116 O ARG A 9 -0.576 -2.052 3.472 1.00 0.00 O ATOM 117 CB ARG A 9 -1.404 -5.353 2.967 1.00 0.00 C ATOM 118 CG ARG A 9 -0.855 -5.442 4.391 1.00 0.00 C ATOM 119 CD ARG A 9 -0.974 -6.861 4.934 1.00 0.00 C ATOM 120 NE ARG A 9 -2.380 -7.155 5.282 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.798 -8.240 5.934 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.954 -9.194 6.298 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.081 -8.390 6.238 1.00 0.00 N ATOM 0 H ARG A 9 -2.143 -4.430 0.634 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.469 -3.554 3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.254 -6.026 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.644 -5.678 2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.190 -5.131 4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.399 -4.754 5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.618 -7.574 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.342 -6.976 5.814 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.086 -6.474 5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.961 -9.107 6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.297 -10.015 6.796 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.755 -7.672 5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.393 -9.223 6.737 1.00 0.00 H new ATOM 137 N TRP A 10 0.180 -2.998 1.582 1.00 0.00 N ATOM 138 CA TRP A 10 1.252 -1.997 1.380 1.00 0.00 C ATOM 139 C TRP A 10 0.700 -0.560 1.224 1.00 0.00 C ATOM 140 O TRP A 10 1.291 0.399 1.727 1.00 0.00 O ATOM 141 CB TRP A 10 2.160 -2.474 0.237 1.00 0.00 C ATOM 142 CG TRP A 10 2.513 -1.399 -0.795 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.896 -1.244 -1.966 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.437 -0.380 -0.660 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.396 -0.169 -2.578 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.332 0.385 -1.818 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.338 -0.030 0.336 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.147 1.495 -1.988 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.130 1.106 0.177 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.042 1.857 -0.981 1.00 0.00 C ATOM 0 H TRP A 10 0.137 -3.720 0.862 1.00 0.00 H new ATOM 0 HA TRP A 10 1.870 -1.924 2.275 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.084 -2.864 0.664 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.671 -3.302 -0.275 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.118 -1.884 -2.356 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.103 0.175 -3.492 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.425 -0.633 1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.089 2.076 -2.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.814 1.400 0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.669 2.727 -1.106 1.00 0.00 H new ATOM 161 N ALA A 11 -0.524 -0.471 0.695 1.00 0.00 N ATOM 162 CA ALA A 11 -1.282 0.795 0.599 1.00 0.00 C ATOM 163 C ALA A 11 -1.813 1.325 1.945 1.00 0.00 C ATOM 164 O ALA A 11 -2.360 2.422 2.012 1.00 0.00 O ATOM 165 CB ALA A 11 -2.455 0.659 -0.369 1.00 0.00 C ATOM 0 H ALA A 11 -1.025 -1.275 0.318 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.557 1.521 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.995 1.604 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.081 0.400 -1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.127 -0.124 -0.019 1.00 0.00 H new ATOM 171 N HIS A 12 -1.525 0.592 3.016 1.00 0.00 N ATOM 172 CA HIS A 12 -1.837 0.996 4.401 1.00 0.00 C ATOM 173 C HIS A 12 -0.570 1.342 5.212 1.00 0.00 C ATOM 174 O HIS A 12 -0.623 1.527 6.424 1.00 0.00 O ATOM 175 CB HIS A 12 -2.597 -0.153 5.067 1.00 0.00 C ATOM 176 CG HIS A 12 -4.111 0.107 5.180 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.789 -0.022 6.306 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.950 0.466 4.216 1.00 0.00 C ATOM 179 CE1 HIS A 12 -6.071 0.272 6.045 1.00 0.00 C ATOM 180 NE2 HIS A 12 -6.166 0.571 4.760 1.00 0.00 N ATOM 0 H HIS A 12 -1.061 -0.314 2.955 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.443 1.902 4.376 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.433 -1.067 4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.188 -0.321 6.063 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.696 0.641 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.882 0.266 6.758 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.020 0.836 4.269 1.00 0.00 H new ATOM 189 N TYR A 13 0.542 1.479 4.491 1.00 0.00 N ATOM 190 CA TYR A 13 1.863 1.802 5.062 1.00 0.00 C ATOM 191 C TYR A 13 2.391 3.133 4.504 1.00 0.00 C ATOM 192 O TYR A 13 2.323 4.172 5.162 1.00 0.00 O ATOM 193 CB TYR A 13 2.801 0.639 4.728 1.00 0.00 C ATOM 194 CG TYR A 13 3.570 0.199 5.966 1.00 0.00 C ATOM 195 CD1 TYR A 13 2.885 -0.441 6.988 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.947 0.362 6.031 1.00 0.00 C ATOM 197 CE1 TYR A 13 3.577 -0.934 8.083 1.00 0.00 C ATOM 198 CE2 TYR A 13 5.643 -0.134 7.124 1.00 0.00 C ATOM 199 CZ TYR A 13 4.956 -0.770 8.150 1.00 0.00 C ATOM 200 OH TYR A 13 5.634 -1.216 9.235 1.00 0.00 O ATOM 0 H TYR A 13 0.558 1.368 3.477 1.00 0.00 H new ATOM 0 HA TYR A 13 1.795 1.928 6.143 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.225 -0.198 4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.499 0.941 3.947 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.813 -0.555 6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.473 0.871 5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.050 -1.441 8.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.716 -0.026 7.177 1.00 0.00 H new ATOM 0 HH TYR A 13 6.589 -1.025 9.125 1.00 0.00 H new