USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 6 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=-0.13) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 86.226 58.753 -6.502 1.00 0.00 N ATOM 16 CA ALA A 2 87.524 59.481 -6.603 1.00 0.00 C ATOM 17 C ALA A 2 87.558 60.772 -7.490 1.00 0.00 C ATOM 18 O ALA A 2 88.115 61.776 -7.037 1.00 0.00 O ATOM 19 CB ALA A 2 88.587 58.447 -7.023 1.00 0.00 C ATOM 0 HA ALA A 2 87.726 59.908 -5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 2 89.557 58.937 -7.110 1.00 0.00 H new ATOM 0 HB2 ALA A 2 88.644 57.659 -6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 2 88.313 58.013 -7.984 1.00 0.00 H new ATOM 25 N GLU A 3 86.999 60.769 -8.719 1.00 0.00 N ATOM 26 CA GLU A 3 86.992 61.970 -9.611 1.00 0.00 C ATOM 27 C GLU A 3 85.548 62.518 -9.854 1.00 0.00 C ATOM 28 O GLU A 3 84.916 62.296 -10.891 1.00 0.00 O ATOM 29 CB GLU A 3 87.864 61.720 -10.872 1.00 0.00 C ATOM 30 CG GLU A 3 87.396 60.678 -11.921 1.00 0.00 C ATOM 31 CD GLU A 3 88.373 60.529 -13.075 1.00 0.00 C ATOM 32 OE1 GLU A 3 89.332 59.740 -12.948 1.00 0.00 O ATOM 33 OE2 GLU A 3 88.184 61.200 -14.111 1.00 0.00 O ATOM 0 H GLU A 3 86.544 59.952 -9.125 1.00 0.00 H new ATOM 0 HA GLU A 3 87.479 62.805 -9.106 1.00 0.00 H new ATOM 0 HB2 GLU A 3 87.979 62.674 -11.386 1.00 0.00 H new ATOM 0 HB3 GLU A 3 88.855 61.420 -10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 3 87.265 59.712 -11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 3 86.422 60.973 -12.311 1.00 0.00 H new ATOM 40 N PHE A 4 85.022 63.249 -8.856 1.00 0.00 N ATOM 41 CA PHE A 4 83.670 63.872 -8.913 1.00 0.00 C ATOM 42 C PHE A 4 83.758 65.250 -8.190 1.00 0.00 C ATOM 43 O PHE A 4 84.040 65.321 -6.989 1.00 0.00 O ATOM 44 CB PHE A 4 82.583 62.959 -8.268 1.00 0.00 C ATOM 45 CG PHE A 4 82.145 61.754 -9.121 1.00 0.00 C ATOM 46 CD1 PHE A 4 82.850 60.549 -9.042 1.00 0.00 C ATOM 47 CD2 PHE A 4 81.072 61.861 -10.013 1.00 0.00 C ATOM 48 CE1 PHE A 4 82.492 59.468 -9.847 1.00 0.00 C ATOM 49 CE2 PHE A 4 80.707 60.775 -10.808 1.00 0.00 C ATOM 50 CZ PHE A 4 81.415 59.579 -10.720 1.00 0.00 C ATOM 0 H PHE A 4 85.516 63.430 -7.982 1.00 0.00 H new ATOM 0 HA PHE A 4 83.367 64.008 -9.951 1.00 0.00 H new ATOM 0 HB2 PHE A 4 82.961 62.590 -7.315 1.00 0.00 H new ATOM 0 HB3 PHE A 4 81.705 63.567 -8.049 1.00 0.00 H new ATOM 0 HD1 PHE A 4 83.677 60.455 -8.353 1.00 0.00 H new ATOM 0 HD2 PHE A 4 80.524 62.789 -10.086 1.00 0.00 H new ATOM 0 HE1 PHE A 4 83.051 58.545 -9.793 1.00 0.00 H new ATOM 0 HE2 PHE A 4 79.875 60.861 -11.492 1.00 0.00 H new ATOM 0 HZ PHE A 4 81.127 58.736 -11.331 1.00 0.00 H new ATOM 60 N ARG A 5 83.515 66.348 -8.926 1.00 0.00 N ATOM 61 CA ARG A 5 83.529 67.721 -8.351 1.00 0.00 C ATOM 62 C ARG A 5 82.096 68.098 -7.847 1.00 0.00 C ATOM 63 O ARG A 5 81.142 68.134 -8.631 1.00 0.00 O ATOM 64 CB ARG A 5 84.048 68.746 -9.404 1.00 0.00 C ATOM 65 CG ARG A 5 85.570 68.752 -9.729 1.00 0.00 C ATOM 66 CD ARG A 5 86.097 67.689 -10.722 1.00 0.00 C ATOM 67 NE ARG A 5 85.690 67.963 -12.133 1.00 0.00 N ATOM 68 CZ ARG A 5 86.423 68.594 -13.056 1.00 0.00 C ATOM 69 NH1 ARG A 5 87.613 69.096 -12.831 1.00 0.00 N ATOM 70 NH2 ARG A 5 85.927 68.722 -14.253 1.00 0.00 N ATOM 0 H ARG A 5 83.305 66.320 -9.924 1.00 0.00 H new ATOM 0 HA ARG A 5 84.210 67.748 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 5 83.508 68.571 -10.335 1.00 0.00 H new ATOM 0 HB3 ARG A 5 83.776 69.744 -9.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 85.825 69.735 -10.124 1.00 0.00 H new ATOM 0 HG3 ARG A 5 86.114 68.634 -8.792 1.00 0.00 H new ATOM 0 HD2 ARG A 5 87.185 67.651 -10.663 1.00 0.00 H new ATOM 0 HD3 ARG A 5 85.727 66.707 -10.426 1.00 0.00 H new ATOM 0 HE ARG A 5 84.766 67.638 -12.419 1.00 0.00 H new ATOM 0 HH11 ARG A 5 88.033 69.017 -11.905 1.00 0.00 H new ATOM 0 HH12 ARG A 5 88.119 69.566 -13.582 1.00 0.00 H new ATOM 0 HH21 ARG A 5 85.003 68.346 -14.465 1.00 0.00 H new ATOM 0 HH22 ARG A 5 86.462 69.199 -14.979 1.00 0.00 H new ATOM 84 N HIS A 6 81.960 68.383 -6.541 1.00 0.00 N ATOM 85 CA HIS A 6 80.674 68.812 -5.926 1.00 0.00 C ATOM 86 C HIS A 6 80.917 70.153 -5.161 1.00 0.00 C ATOM 87 O HIS A 6 81.645 70.179 -4.164 1.00 0.00 O ATOM 88 CB HIS A 6 80.166 67.655 -5.021 1.00 0.00 C ATOM 89 CG HIS A 6 78.729 67.813 -4.525 1.00 0.00 C ATOM 90 ND1 HIS A 6 78.393 68.390 -3.308 1.00 0.00 N ATOM 91 CD2 HIS A 6 77.578 67.371 -5.201 1.00 0.00 C ATOM 92 CE1 HIS A 6 77.032 68.238 -3.362 1.00 0.00 C ATOM 93 NE2 HIS A 6 76.449 67.641 -4.450 1.00 0.00 N ATOM 0 H HIS A 6 82.731 68.325 -5.876 1.00 0.00 H new ATOM 0 HA HIS A 6 79.897 69.008 -6.665 1.00 0.00 H new ATOM 0 HB2 HIS A 6 80.244 66.719 -5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 6 80.826 67.571 -4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 6 77.576 66.890 -6.168 1.00 0.00 H new ATOM 0 HE1 HIS A 6 76.418 68.589 -2.546 1.00 0.00 H new ATOM 0 HE2 HIS A 6 75.467 67.451 -4.648 1.00 0.00 H new ATOM 101 N ASP A 7 80.321 71.253 -5.652 1.00 0.00 N ATOM 102 CA ASP A 7 80.479 72.609 -5.045 1.00 0.00 C ATOM 103 C ASP A 7 79.090 73.274 -4.752 1.00 0.00 C ATOM 104 O ASP A 7 78.776 73.540 -3.589 1.00 0.00 O ATOM 105 CB ASP A 7 81.453 73.427 -5.937 1.00 0.00 C ATOM 106 CG ASP A 7 81.929 74.736 -5.312 1.00 0.00 C ATOM 107 OD1 ASP A 7 82.802 74.694 -4.420 1.00 0.00 O ATOM 108 OD2 ASP A 7 81.431 75.808 -5.715 1.00 0.00 O ATOM 0 H ASP A 7 79.718 71.240 -6.475 1.00 0.00 H new ATOM 0 HA ASP A 7 80.934 72.555 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 7 82.322 72.810 -6.166 1.00 0.00 H new ATOM 0 HB3 ASP A 7 80.961 73.648 -6.884 1.00 0.00 H new ATOM 113 N SER A 8 78.240 73.518 -5.773 1.00 0.00 N ATOM 114 CA SER A 8 76.900 74.154 -5.577 1.00 0.00 C ATOM 115 C SER A 8 75.796 73.279 -4.893 1.00 0.00 C ATOM 116 O SER A 8 74.961 73.821 -4.162 1.00 0.00 O ATOM 117 CB SER A 8 76.405 74.697 -6.942 1.00 0.00 C ATOM 118 OG SER A 8 77.287 75.685 -7.477 1.00 0.00 O ATOM 0 H SER A 8 78.449 73.288 -6.744 1.00 0.00 H new ATOM 0 HA SER A 8 77.062 74.952 -4.853 1.00 0.00 H new ATOM 0 HB2 SER A 8 76.313 73.872 -7.649 1.00 0.00 H new ATOM 0 HB3 SER A 8 75.410 75.126 -6.822 1.00 0.00 H new ATOM 0 HG SER A 8 76.941 76.001 -8.338 1.00 0.00 H new ATOM 124 N GLY A 9 75.753 71.957 -5.143 1.00 0.00 N ATOM 125 CA GLY A 9 74.726 71.060 -4.555 1.00 0.00 C ATOM 126 C GLY A 9 73.447 70.947 -5.396 1.00 0.00 C ATOM 127 O GLY A 9 73.337 70.063 -6.249 1.00 0.00 O ATOM 0 H GLY A 9 76.419 71.479 -5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 75.155 70.066 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 9 74.465 71.424 -3.561 1.00 0.00 H new ATOM 131 N TYR A 10 72.488 71.840 -5.127 1.00 0.00 N ATOM 132 CA TYR A 10 71.210 71.915 -5.886 1.00 0.00 C ATOM 133 C TYR A 10 70.931 73.409 -6.224 1.00 0.00 C ATOM 134 O TYR A 10 70.737 74.235 -5.324 1.00 0.00 O ATOM 135 CB TYR A 10 70.039 71.289 -5.073 1.00 0.00 C ATOM 136 CG TYR A 10 70.065 69.755 -4.952 1.00 0.00 C ATOM 137 CD1 TYR A 10 70.738 69.146 -3.888 1.00 0.00 C ATOM 138 CD2 TYR A 10 69.434 68.955 -5.909 1.00 0.00 C ATOM 139 CE1 TYR A 10 70.767 67.759 -3.772 1.00 0.00 C ATOM 140 CE2 TYR A 10 69.465 67.566 -5.794 1.00 0.00 C ATOM 141 CZ TYR A 10 70.130 66.971 -4.725 1.00 0.00 C ATOM 142 OH TYR A 10 70.165 65.607 -4.618 1.00 0.00 O ATOM 0 H TYR A 10 72.564 72.533 -4.383 1.00 0.00 H new ATOM 0 HA TYR A 10 71.292 71.341 -6.809 1.00 0.00 H new ATOM 0 HB2 TYR A 10 70.047 71.716 -4.070 1.00 0.00 H new ATOM 0 HB3 TYR A 10 69.098 71.584 -5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 10 71.239 69.756 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 10 68.921 69.415 -6.741 1.00 0.00 H new ATOM 0 HE1 TYR A 10 71.283 67.296 -2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 10 68.973 66.952 -6.534 1.00 0.00 H new ATOM 0 HH TYR A 10 69.671 65.208 -5.364 1.00 0.00 H new