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 65.928 74.652 10.700 1.00 0.00 N ATOM 16 CA ALA A 2 66.667 73.403 11.030 1.00 0.00 C ATOM 17 C ALA A 2 67.585 72.862 9.884 1.00 0.00 C ATOM 18 O ALA A 2 68.790 72.718 10.107 1.00 0.00 O ATOM 19 CB ALA A 2 65.617 72.392 11.534 1.00 0.00 C ATOM 0 HA ALA A 2 67.401 73.604 11.810 1.00 0.00 H new ATOM 0 HB1 ALA A 2 66.109 71.454 11.791 1.00 0.00 H new ATOM 0 HB2 ALA A 2 65.119 72.794 12.416 1.00 0.00 H new ATOM 0 HB3 ALA A 2 64.880 72.213 10.751 1.00 0.00 H new ATOM 25 N GLU A 3 67.041 72.566 8.686 1.00 0.00 N ATOM 26 CA GLU A 3 67.844 72.122 7.510 1.00 0.00 C ATOM 27 C GLU A 3 67.217 72.743 6.227 1.00 0.00 C ATOM 28 O GLU A 3 66.189 72.274 5.725 1.00 0.00 O ATOM 29 CB GLU A 3 67.908 70.576 7.390 1.00 0.00 C ATOM 30 CG GLU A 3 68.750 69.851 8.466 1.00 0.00 C ATOM 31 CD GLU A 3 68.814 68.347 8.270 1.00 0.00 C ATOM 32 OE1 GLU A 3 69.563 67.890 7.380 1.00 0.00 O ATOM 33 OE2 GLU A 3 68.122 67.618 9.011 1.00 0.00 O ATOM 0 H GLU A 3 66.040 72.625 8.499 1.00 0.00 H new ATOM 0 HA GLU A 3 68.871 72.464 7.639 1.00 0.00 H new ATOM 0 HB2 GLU A 3 66.891 70.185 7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 3 68.311 70.323 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 3 69.763 70.254 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 3 68.331 70.064 9.449 1.00 0.00 H new ATOM 40 N PHE A 4 67.818 73.832 5.717 1.00 0.00 N ATOM 41 CA PHE A 4 67.259 74.600 4.569 1.00 0.00 C ATOM 42 C PHE A 4 68.452 75.140 3.721 1.00 0.00 C ATOM 43 O PHE A 4 69.301 75.886 4.220 1.00 0.00 O ATOM 44 CB PHE A 4 66.325 75.755 5.047 1.00 0.00 C ATOM 45 CG PHE A 4 65.024 75.328 5.761 1.00 0.00 C ATOM 46 CD1 PHE A 4 63.868 75.023 5.032 1.00 0.00 C ATOM 47 CD2 PHE A 4 65.007 75.193 7.153 1.00 0.00 C ATOM 48 CE1 PHE A 4 62.713 74.601 5.690 1.00 0.00 C ATOM 49 CE2 PHE A 4 63.853 74.767 7.807 1.00 0.00 C ATOM 50 CZ PHE A 4 62.707 74.477 7.077 1.00 0.00 C ATOM 0 H PHE A 4 68.695 74.209 6.077 1.00 0.00 H new ATOM 0 HA PHE A 4 66.638 73.945 3.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 66.891 76.397 5.722 1.00 0.00 H new ATOM 0 HB3 PHE A 4 66.058 76.360 4.181 1.00 0.00 H new ATOM 0 HD1 PHE A 4 63.871 75.115 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 4 65.895 75.421 7.725 1.00 0.00 H new ATOM 0 HE1 PHE A 4 61.823 74.370 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 4 63.849 74.662 8.882 1.00 0.00 H new ATOM 0 HZ PHE A 4 61.810 74.155 7.586 1.00 0.00 H new ATOM 60 N ARG A 5 68.521 74.749 2.439 1.00 0.00 N ATOM 61 CA ARG A 5 69.569 75.226 1.491 1.00 0.00 C ATOM 62 C ARG A 5 68.874 75.620 0.150 1.00 0.00 C ATOM 63 O ARG A 5 68.139 74.820 -0.439 1.00 0.00 O ATOM 64 CB ARG A 5 70.659 74.135 1.269 1.00 0.00 C ATOM 65 CG ARG A 5 71.649 73.932 2.449 1.00 0.00 C ATOM 66 CD ARG A 5 72.735 72.857 2.215 1.00 0.00 C ATOM 67 NE ARG A 5 72.189 71.483 2.404 1.00 0.00 N ATOM 68 CZ ARG A 5 72.892 70.351 2.318 1.00 0.00 C ATOM 69 NH1 ARG A 5 74.171 70.305 2.033 1.00 0.00 N ATOM 70 NH2 ARG A 5 72.275 69.224 2.533 1.00 0.00 N ATOM 0 H ARG A 5 67.859 74.095 2.020 1.00 0.00 H new ATOM 0 HA ARG A 5 70.077 76.096 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 5 70.163 73.186 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 5 71.231 74.393 0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 5 72.140 74.882 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 5 71.080 73.664 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 5 73.135 72.956 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 5 73.564 73.019 2.904 1.00 0.00 H new ATOM 0 HE ARG A 5 71.195 71.401 2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 5 74.687 71.168 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 5 74.650 69.406 1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 5 71.281 69.222 2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 5 72.786 68.343 2.474 1.00 0.00 H new ATOM 84 N HIS A 6 69.104 76.857 -0.325 1.00 0.00 N ATOM 85 CA HIS A 6 68.569 77.329 -1.631 1.00 0.00 C ATOM 86 C HIS A 6 69.569 77.009 -2.789 1.00 0.00 C ATOM 87 O HIS A 6 70.719 77.462 -2.770 1.00 0.00 O ATOM 88 CB HIS A 6 68.276 78.849 -1.496 1.00 0.00 C ATOM 89 CG HIS A 6 67.441 79.437 -2.634 1.00 0.00 C ATOM 90 ND1 HIS A 6 66.052 79.446 -2.638 1.00 0.00 N ATOM 91 CD2 HIS A 6 67.948 80.037 -3.800 1.00 0.00 C ATOM 92 CE1 HIS A 6 65.842 80.068 -3.842 1.00 0.00 C ATOM 93 NE2 HIS A 6 66.908 80.462 -4.608 1.00 0.00 N ATOM 0 H HIS A 6 69.657 77.555 0.172 1.00 0.00 H new ATOM 0 HA HIS A 6 67.645 76.809 -1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 6 67.757 79.024 -0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 6 69.223 79.385 -1.443 1.00 0.00 H new ATOM 0 HD2 HIS A 6 68.997 80.150 -4.032 1.00 0.00 H new ATOM 0 HE1 HIS A 6 64.835 80.248 -4.187 1.00 0.00 H new ATOM 0 HE2 HIS A 6 66.929 80.933 -5.513 1.00 0.00 H new ATOM 101 N ASP A 7 69.099 76.267 -3.803 1.00 0.00 N ATOM 102 CA ASP A 7 69.924 75.867 -4.976 1.00 0.00 C ATOM 103 C ASP A 7 69.150 76.229 -6.282 1.00 0.00 C ATOM 104 O ASP A 7 68.008 75.803 -6.498 1.00 0.00 O ATOM 105 CB ASP A 7 70.257 74.351 -4.923 1.00 0.00 C ATOM 106 CG ASP A 7 71.288 73.947 -3.868 1.00 0.00 C ATOM 107 OD1 ASP A 7 72.496 73.950 -4.187 1.00 0.00 O ATOM 108 OD2 ASP A 7 70.899 73.615 -2.727 1.00 0.00 O ATOM 0 H ASP A 7 68.140 75.923 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 7 70.871 76.406 -4.959 1.00 0.00 H new ATOM 0 HB2 ASP A 7 69.335 73.799 -4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 7 70.622 74.041 -5.902 1.00 0.00 H new ATOM 113 N SER A 8 69.786 77.012 -7.170 1.00 0.00 N ATOM 114 CA SER A 8 69.191 77.390 -8.479 1.00 0.00 C ATOM 115 C SER A 8 69.389 76.289 -9.570 1.00 0.00 C ATOM 116 O SER A 8 70.490 75.762 -9.760 1.00 0.00 O ATOM 117 CB SER A 8 69.823 78.731 -8.912 1.00 0.00 C ATOM 118 OG SER A 8 69.203 79.229 -10.098 1.00 0.00 O ATOM 0 H SER A 8 70.716 77.400 -7.011 1.00 0.00 H new ATOM 0 HA SER A 8 68.112 77.494 -8.366 1.00 0.00 H new ATOM 0 HB2 SER A 8 69.721 79.461 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 8 70.891 78.595 -9.085 1.00 0.00 H new ATOM 0 HG SER A 8 69.618 80.079 -10.352 1.00 0.00 H new ATOM 124 N GLY A 9 68.320 75.992 -10.322 1.00 0.00 N ATOM 125 CA GLY A 9 68.379 75.001 -11.427 1.00 0.00 C ATOM 126 C GLY A 9 67.190 75.127 -12.386 1.00 0.00 C ATOM 127 O GLY A 9 67.290 75.800 -13.413 1.00 0.00 O ATOM 0 H GLY A 9 67.402 76.418 -10.193 1.00 0.00 H new ATOM 0 HA2 GLY A 9 69.307 75.135 -11.983 1.00 0.00 H new ATOM 0 HA3 GLY A 9 68.400 73.995 -11.009 1.00 0.00 H new ATOM 131 N TYR A 10 66.065 74.489 -12.036 1.00 0.00 N ATOM 132 CA TYR A 10 64.810 74.581 -12.831 1.00 0.00 C ATOM 133 C TYR A 10 63.929 75.757 -12.314 1.00 0.00 C ATOM 134 O TYR A 10 63.455 75.745 -11.172 1.00 0.00 O ATOM 135 CB TYR A 10 64.039 73.234 -12.777 1.00 0.00 C ATOM 136 CG TYR A 10 64.708 72.078 -13.537 1.00 0.00 C ATOM 137 CD1 TYR A 10 64.461 71.894 -14.902 1.00 0.00 C ATOM 138 CD2 TYR A 10 65.569 71.201 -12.871 1.00 0.00 C ATOM 139 CE1 TYR A 10 65.054 70.833 -15.585 1.00 0.00 C ATOM 140 CE2 TYR A 10 66.166 70.147 -13.558 1.00 0.00 C ATOM 141 CZ TYR A 10 65.899 69.956 -14.909 1.00 0.00 C ATOM 142 OH TYR A 10 66.451 68.890 -15.566 1.00 0.00 O ATOM 0 H TYR A 10 65.988 73.900 -11.207 1.00 0.00 H new ATOM 0 HA TYR A 10 65.063 74.782 -13.872 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.918 72.942 -11.734 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.039 73.387 -13.183 1.00 0.00 H new ATOM 0 HD1 TYR A 10 63.809 72.576 -15.428 1.00 0.00 H new ATOM 0 HD2 TYR A 10 65.772 71.341 -11.820 1.00 0.00 H new ATOM 0 HE1 TYR A 10 64.858 70.691 -16.638 1.00 0.00 H new ATOM 0 HE2 TYR A 10 66.837 69.477 -13.041 1.00 0.00 H new ATOM 0 HH TYR A 10 67.015 68.381 -14.947 1.00 0.00 H new