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 X(o=0,f=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 ----------------------------------------------------------------- ATOM 15 N ALA A 2 45.240 83.405 -10.147 1.00 0.00 N ATOM 16 CA ALA A 2 45.965 83.121 -8.882 1.00 0.00 C ATOM 17 C ALA A 2 47.288 83.936 -8.740 1.00 0.00 C ATOM 18 O ALA A 2 48.114 83.976 -9.659 1.00 0.00 O ATOM 19 CB ALA A 2 46.242 81.608 -8.858 1.00 0.00 C ATOM 0 HA ALA A 2 45.351 83.428 -8.035 1.00 0.00 H new ATOM 0 HB1 ALA A 2 46.776 81.350 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 2 45.298 81.065 -8.893 1.00 0.00 H new ATOM 0 HB3 ALA A 2 46.849 81.336 -9.721 1.00 0.00 H new ATOM 25 N GLU A 3 47.479 84.558 -7.567 1.00 0.00 N ATOM 26 CA GLU A 3 48.698 85.346 -7.246 1.00 0.00 C ATOM 27 C GLU A 3 49.226 84.870 -5.856 1.00 0.00 C ATOM 28 O GLU A 3 48.569 85.052 -4.825 1.00 0.00 O ATOM 29 CB GLU A 3 48.325 86.851 -7.292 1.00 0.00 C ATOM 30 CG GLU A 3 49.528 87.826 -7.270 1.00 0.00 C ATOM 31 CD GLU A 3 49.109 89.286 -7.270 1.00 0.00 C ATOM 32 OE1 GLU A 3 48.729 89.801 -6.198 1.00 0.00 O ATOM 33 OE2 GLU A 3 49.160 89.922 -8.343 1.00 0.00 O ATOM 0 H GLU A 3 46.798 84.534 -6.808 1.00 0.00 H new ATOM 0 HA GLU A 3 49.503 85.195 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 3 47.742 87.038 -8.194 1.00 0.00 H new ATOM 0 HB3 GLU A 3 47.679 87.076 -6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 3 50.133 87.627 -6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 3 50.159 87.635 -8.138 1.00 0.00 H new ATOM 40 N PHE A 4 50.402 84.221 -5.842 1.00 0.00 N ATOM 41 CA PHE A 4 51.019 83.681 -4.598 1.00 0.00 C ATOM 42 C PHE A 4 52.526 84.078 -4.585 1.00 0.00 C ATOM 43 O PHE A 4 53.294 83.692 -5.473 1.00 0.00 O ATOM 44 CB PHE A 4 50.833 82.137 -4.497 1.00 0.00 C ATOM 45 CG PHE A 4 49.405 81.655 -4.174 1.00 0.00 C ATOM 46 CD1 PHE A 4 48.988 81.507 -2.846 1.00 0.00 C ATOM 47 CD2 PHE A 4 48.510 81.359 -5.209 1.00 0.00 C ATOM 48 CE1 PHE A 4 47.695 81.073 -2.558 1.00 0.00 C ATOM 49 CE2 PHE A 4 47.217 80.929 -4.919 1.00 0.00 C ATOM 50 CZ PHE A 4 46.811 80.785 -3.595 1.00 0.00 C ATOM 0 H PHE A 4 50.956 84.052 -6.681 1.00 0.00 H new ATOM 0 HA PHE A 4 50.523 84.108 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 4 51.143 81.690 -5.442 1.00 0.00 H new ATOM 0 HB3 PHE A 4 51.507 81.758 -3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 4 49.672 81.730 -2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 4 48.823 81.464 -6.237 1.00 0.00 H new ATOM 0 HE1 PHE A 4 47.379 80.960 -1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 4 46.529 80.707 -5.722 1.00 0.00 H new ATOM 0 HZ PHE A 4 45.809 80.449 -3.372 1.00 0.00 H new ATOM 60 N ARG A 5 52.951 84.842 -3.563 1.00 0.00 N ATOM 61 CA ARG A 5 54.371 85.255 -3.398 1.00 0.00 C ATOM 62 C ARG A 5 55.121 84.210 -2.511 1.00 0.00 C ATOM 63 O ARG A 5 54.836 84.078 -1.316 1.00 0.00 O ATOM 64 CB ARG A 5 54.373 86.697 -2.811 1.00 0.00 C ATOM 65 CG ARG A 5 55.737 87.436 -2.869 1.00 0.00 C ATOM 66 CD ARG A 5 55.723 88.866 -2.281 1.00 0.00 C ATOM 67 NE ARG A 5 55.754 88.837 -0.792 1.00 0.00 N ATOM 68 CZ ARG A 5 55.815 89.907 0.007 1.00 0.00 C ATOM 69 NH1 ARG A 5 55.797 91.145 -0.426 1.00 0.00 N ATOM 70 NH2 ARG A 5 55.896 89.713 1.292 1.00 0.00 N ATOM 0 H ARG A 5 52.333 85.192 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 5 54.909 85.278 -4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 5 53.634 87.291 -3.348 1.00 0.00 H new ATOM 0 HB3 ARG A 5 54.049 86.649 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 5 56.478 86.844 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 5 56.063 87.488 -3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 5 56.582 89.424 -2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 5 54.830 89.392 -2.619 1.00 0.00 H new ATOM 0 HE ARG A 5 55.726 87.921 -0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 5 55.733 91.335 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 5 55.847 91.918 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 5 55.912 88.764 1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 5 55.944 90.510 1.926 1.00 0.00 H new ATOM 84 N HIS A 6 56.070 83.464 -3.103 1.00 0.00 N ATOM 85 CA HIS A 6 56.884 82.457 -2.366 1.00 0.00 C ATOM 86 C HIS A 6 58.182 83.121 -1.801 1.00 0.00 C ATOM 87 O HIS A 6 58.996 83.654 -2.562 1.00 0.00 O ATOM 88 CB HIS A 6 57.170 81.278 -3.337 1.00 0.00 C ATOM 89 CG HIS A 6 57.721 80.017 -2.666 1.00 0.00 C ATOM 90 ND1 HIS A 6 59.075 79.746 -2.527 1.00 0.00 N ATOM 91 CD2 HIS A 6 56.947 78.979 -2.117 1.00 0.00 C ATOM 92 CE1 HIS A 6 58.992 78.542 -1.877 1.00 0.00 C ATOM 93 NE2 HIS A 6 57.768 77.995 -1.597 1.00 0.00 N ATOM 0 H HIS A 6 56.300 83.534 -4.094 1.00 0.00 H new ATOM 0 HA HIS A 6 56.350 82.067 -1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 6 56.248 81.022 -3.858 1.00 0.00 H new ATOM 0 HB3 HIS A 6 57.881 81.612 -4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 6 55.867 78.954 -2.103 1.00 0.00 H new ATOM 0 HE1 HIS A 6 59.893 78.024 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 6 57.531 77.116 -1.138 1.00 0.00 H new ATOM 101 N ASP A 7 58.347 83.090 -0.469 1.00 0.00 N ATOM 102 CA ASP A 7 59.530 83.683 0.223 1.00 0.00 C ATOM 103 C ASP A 7 60.284 82.610 1.083 1.00 0.00 C ATOM 104 O ASP A 7 61.438 82.289 0.785 1.00 0.00 O ATOM 105 CB ASP A 7 59.038 84.951 0.974 1.00 0.00 C ATOM 106 CG ASP A 7 60.154 85.821 1.538 1.00 0.00 C ATOM 107 OD1 ASP A 7 60.719 86.641 0.783 1.00 0.00 O ATOM 108 OD2 ASP A 7 60.457 85.693 2.743 1.00 0.00 O ATOM 0 H ASP A 7 57.675 82.659 0.166 1.00 0.00 H new ATOM 0 HA ASP A 7 60.301 84.009 -0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 7 58.435 85.551 0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 7 58.385 84.644 1.791 1.00 0.00 H new ATOM 113 N SER A 8 59.645 82.035 2.123 1.00 0.00 N ATOM 114 CA SER A 8 60.253 80.954 2.948 1.00 0.00 C ATOM 115 C SER A 8 60.048 79.541 2.312 1.00 0.00 C ATOM 116 O SER A 8 58.927 79.164 1.951 1.00 0.00 O ATOM 117 CB SER A 8 59.651 81.012 4.370 1.00 0.00 C ATOM 118 OG SER A 8 59.921 82.264 5.002 1.00 0.00 O ATOM 0 H SER A 8 58.704 82.298 2.417 1.00 0.00 H new ATOM 0 HA SER A 8 61.330 81.117 2.995 1.00 0.00 H new ATOM 0 HB2 SER A 8 58.574 80.855 4.317 1.00 0.00 H new ATOM 0 HB3 SER A 8 60.062 80.203 4.973 1.00 0.00 H new ATOM 0 HG SER A 8 59.526 82.270 5.899 1.00 0.00 H new ATOM 124 N GLY A 9 61.134 78.755 2.194 1.00 0.00 N ATOM 125 CA GLY A 9 61.060 77.369 1.658 1.00 0.00 C ATOM 126 C GLY A 9 60.832 76.298 2.743 1.00 0.00 C ATOM 127 O GLY A 9 59.729 76.181 3.283 1.00 0.00 O ATOM 0 H GLY A 9 62.074 79.048 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 9 60.252 77.313 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 9 61.985 77.144 1.126 1.00 0.00 H new ATOM 131 N TYR A 10 61.871 75.510 3.055 1.00 0.00 N ATOM 132 CA TYR A 10 61.810 74.486 4.135 1.00 0.00 C ATOM 133 C TYR A 10 62.263 75.086 5.508 1.00 0.00 C ATOM 134 O TYR A 10 63.450 75.122 5.846 1.00 0.00 O ATOM 135 CB TYR A 10 62.537 73.183 3.684 1.00 0.00 C ATOM 136 CG TYR A 10 64.063 73.225 3.456 1.00 0.00 C ATOM 137 CD1 TYR A 10 64.589 73.655 2.234 1.00 0.00 C ATOM 138 CD2 TYR A 10 64.936 72.843 4.479 1.00 0.00 C ATOM 139 CE1 TYR A 10 65.967 73.717 2.046 1.00 0.00 C ATOM 140 CE2 TYR A 10 66.315 72.908 4.292 1.00 0.00 C ATOM 141 CZ TYR A 10 66.828 73.342 3.071 1.00 0.00 C ATOM 142 OH TYR A 10 68.179 73.408 2.859 1.00 0.00 O ATOM 0 H TYR A 10 62.772 75.555 2.579 1.00 0.00 H new ATOM 0 HA TYR A 10 60.778 74.182 4.313 1.00 0.00 H new ATOM 0 HB2 TYR A 10 62.336 72.417 4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 10 62.073 72.851 2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 10 63.924 73.940 1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 10 64.539 72.495 5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 10 66.368 74.057 1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 10 66.984 72.623 5.090 1.00 0.00 H new ATOM 0 HH TYR A 10 68.651 73.115 3.666 1.00 0.00 H new