USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -164:sc= -0.0181 (180deg=-0.383) USER MOD Single : A 7 MET CE :methyl 142:sc= -6.55! (180deg=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.854 7.373 -1.553 1.00 0.00 N ATOM 2 CA GLU A 1 -7.144 6.456 -2.483 1.00 0.00 C ATOM 3 C GLU A 1 -7.355 4.998 -2.087 1.00 0.00 C ATOM 4 O GLU A 1 -7.358 4.660 -0.903 1.00 0.00 O ATOM 5 CB GLU A 1 -5.653 6.798 -2.462 1.00 0.00 C ATOM 6 CG GLU A 1 -5.346 8.226 -2.886 1.00 0.00 C ATOM 7 CD GLU A 1 -5.769 8.520 -4.314 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.283 7.601 -4.985 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.580 9.670 -4.762 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.925 8.317 -1.983 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.808 7.005 -1.364 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.326 7.439 -0.660 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.545 6.585 -3.488 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.267 6.636 -1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.123 6.111 -3.121 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.853 8.917 -2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.276 8.408 -2.784 1.00 0.00 H new ATOM 18 N GLU A 2 -7.532 4.138 -3.085 1.00 0.00 N ATOM 19 CA GLU A 2 -7.743 2.718 -2.841 1.00 0.00 C ATOM 20 C GLU A 2 -6.411 1.987 -2.705 1.00 0.00 C ATOM 21 O GLU A 2 -5.609 1.960 -3.638 1.00 0.00 O ATOM 22 CB GLU A 2 -8.569 2.086 -3.968 1.00 0.00 C ATOM 23 CG GLU A 2 -9.958 2.688 -4.135 1.00 0.00 C ATOM 24 CD GLU A 2 -9.936 4.103 -4.687 1.00 0.00 C ATOM 25 OE1 GLU A 2 -8.846 4.585 -5.055 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.019 4.720 -4.773 1.00 0.00 O ATOM 0 H GLU A 2 -7.533 4.401 -4.070 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.294 2.622 -1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.024 2.191 -4.906 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.669 1.018 -3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.544 2.054 -4.801 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.464 2.690 -3.170 1.00 0.00 H new ATOM 33 N ALA A 3 -6.182 1.397 -1.536 1.00 0.00 N ATOM 34 CA ALA A 3 -4.948 0.666 -1.278 1.00 0.00 C ATOM 35 C ALA A 3 -5.101 -0.264 -0.080 1.00 0.00 C ATOM 36 O ALA A 3 -4.140 -0.522 0.645 1.00 0.00 O ATOM 37 CB ALA A 3 -3.798 1.637 -1.052 1.00 0.00 C ATOM 0 H ALA A 3 -6.835 1.411 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.727 0.054 -2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.882 1.078 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.666 2.257 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.021 2.272 -0.195 1.00 0.00 H new ATOM 43 N ASP A 4 -6.314 -0.766 0.121 1.00 0.00 N ATOM 44 CA ASP A 4 -6.592 -1.670 1.231 1.00 0.00 C ATOM 45 C ASP A 4 -6.517 -3.124 0.775 1.00 0.00 C ATOM 46 O ASP A 4 -7.370 -3.942 1.120 1.00 0.00 O ATOM 47 CB ASP A 4 -7.973 -1.372 1.823 1.00 0.00 C ATOM 48 CG ASP A 4 -8.298 -2.253 3.014 1.00 0.00 C ATOM 49 OD1 ASP A 4 -7.550 -2.202 4.012 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.302 -2.993 2.948 1.00 0.00 O ATOM 0 H ASP A 4 -7.120 -0.563 -0.470 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.836 -1.512 2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.016 -0.326 2.127 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.732 -1.512 1.054 1.00 0.00 H new ATOM 55 N ASP A 5 -5.489 -3.439 -0.007 1.00 0.00 N ATOM 56 CA ASP A 5 -5.300 -4.794 -0.513 1.00 0.00 C ATOM 57 C ASP A 5 -4.067 -5.440 0.114 1.00 0.00 C ATOM 58 O ASP A 5 -3.170 -5.906 -0.589 1.00 0.00 O ATOM 59 CB ASP A 5 -5.167 -4.776 -2.038 1.00 0.00 C ATOM 60 CG ASP A 5 -4.987 -6.164 -2.625 1.00 0.00 C ATOM 61 OD1 ASP A 5 -4.965 -7.141 -1.846 1.00 0.00 O ATOM 62 OD2 ASP A 5 -4.868 -6.273 -3.863 1.00 0.00 O ATOM 0 H ASP A 5 -4.774 -2.774 -0.304 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.174 -5.385 -0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.055 -4.315 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.316 -4.154 -2.317 1.00 0.00 H new ATOM 67 N ASP A 6 -4.031 -5.466 1.444 1.00 0.00 N ATOM 68 CA ASP A 6 -2.913 -6.056 2.173 1.00 0.00 C ATOM 69 C ASP A 6 -1.576 -5.553 1.632 1.00 0.00 C ATOM 70 O ASP A 6 -0.966 -6.184 0.769 1.00 0.00 O ATOM 71 CB ASP A 6 -2.978 -7.581 2.083 1.00 0.00 C ATOM 72 CG ASP A 6 -1.831 -8.259 2.806 1.00 0.00 C ATOM 73 OD1 ASP A 6 -0.664 -8.010 2.435 1.00 0.00 O ATOM 74 OD2 ASP A 6 -2.099 -9.039 3.745 1.00 0.00 O ATOM 0 H ASP A 6 -4.766 -5.084 2.040 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.989 -5.754 3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.922 -7.926 2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.969 -7.880 1.035 1.00 0.00 H new ATOM 79 N MET A 7 -1.126 -4.413 2.147 1.00 0.00 N ATOM 80 CA MET A 7 0.137 -3.826 1.717 1.00 0.00 C ATOM 81 C MET A 7 0.456 -2.568 2.520 1.00 0.00 C ATOM 82 O MET A 7 -0.445 -1.839 2.936 1.00 0.00 O ATOM 83 CB MET A 7 0.089 -3.497 0.224 1.00 0.00 C ATOM 84 CG MET A 7 -1.022 -2.528 -0.151 1.00 0.00 C ATOM 85 SD MET A 7 -1.045 -2.147 -1.913 1.00 0.00 S ATOM 86 CE MET A 7 -2.432 -1.017 -1.997 1.00 0.00 C ATOM 0 H MET A 7 -1.618 -3.878 2.863 1.00 0.00 H new ATOM 0 HA MET A 7 0.927 -4.556 1.895 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.047 -3.072 -0.077 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.041 -4.421 -0.339 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.983 -2.954 0.137 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.900 -1.605 0.415 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.213 -0.224 -2.712 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.323 -1.558 -2.316 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.606 -0.580 -1.014 1.00 0.00 H new ATOM 96 N GLY A 8 1.744 -2.322 2.735 1.00 0.00 N ATOM 97 CA GLY A 8 2.163 -1.154 3.489 1.00 0.00 C ATOM 98 C GLY A 8 3.523 -1.343 4.131 1.00 0.00 C ATOM 99 O GLY A 8 3.626 -1.869 5.239 1.00 0.00 O ATOM 0 H GLY A 8 2.506 -2.911 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.193 -0.288 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.425 -0.939 4.262 1.00 0.00 H new ATOM 103 N PHE A 9 4.571 -0.922 3.430 1.00 0.00 N ATOM 104 CA PHE A 9 5.928 -1.056 3.933 1.00 0.00 C ATOM 105 C PHE A 9 6.877 -0.112 3.204 1.00 0.00 C ATOM 106 O PHE A 9 6.440 0.830 2.542 1.00 0.00 O ATOM 107 CB PHE A 9 6.389 -2.506 3.787 1.00 0.00 C ATOM 108 CG PHE A 9 6.326 -3.033 2.378 1.00 0.00 C ATOM 109 CD1 PHE A 9 7.114 -2.494 1.371 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.467 -4.072 2.065 1.00 0.00 C ATOM 111 CE1 PHE A 9 7.043 -2.985 0.081 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.393 -4.567 0.777 1.00 0.00 C ATOM 113 CZ PHE A 9 6.183 -4.023 -0.216 1.00 0.00 C ATOM 0 H PHE A 9 4.503 -0.485 2.511 1.00 0.00 H new ATOM 0 HA PHE A 9 5.939 -0.784 4.988 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.414 -2.588 4.149 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.774 -3.138 4.427 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.790 -1.683 1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.846 -4.502 2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.660 -2.557 -0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.718 -5.378 0.547 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.128 -4.409 -1.223 1.00 0.00 H new ATOM 123 N GLY A 10 8.175 -0.365 3.331 1.00 0.00 N ATOM 124 CA GLY A 10 9.159 0.476 2.680 1.00 0.00 C ATOM 125 C GLY A 10 9.006 0.496 1.171 1.00 0.00 C ATOM 126 O GLY A 10 9.669 -0.258 0.460 1.00 0.00 O ATOM 0 H GLY A 10 8.562 -1.137 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.072 1.493 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.158 0.123 2.935 1.00 0.00 H new ATOM 130 N LEU A 11 8.128 1.366 0.688 1.00 0.00 N ATOM 131 CA LEU A 11 7.875 1.499 -0.741 1.00 0.00 C ATOM 132 C LEU A 11 6.928 2.661 -0.989 1.00 0.00 C ATOM 133 O LEU A 11 7.267 3.628 -1.671 1.00 0.00 O ATOM 134 CB LEU A 11 7.286 0.196 -1.291 1.00 0.00 C ATOM 135 CG LEU A 11 7.099 0.139 -2.812 1.00 0.00 C ATOM 136 CD1 LEU A 11 6.688 -1.258 -3.250 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.088 1.173 -3.285 1.00 0.00 C ATOM 0 H LEU A 11 7.575 1.995 1.271 1.00 0.00 H new ATOM 0 HA LEU A 11 8.814 1.698 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.934 -0.628 -0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.318 0.029 -0.818 1.00 0.00 H new ATOM 0 HG LEU A 11 8.057 0.377 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.560 -1.277 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.461 -1.971 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.748 -1.528 -2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.979 1.106 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.125 0.984 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.435 2.171 -3.016 1.00 0.00 H new ATOM 148 N PHE A 12 5.742 2.556 -0.414 1.00 0.00 N ATOM 149 CA PHE A 12 4.725 3.592 -0.542 1.00 0.00 C ATOM 150 C PHE A 12 4.195 4.004 0.833 1.00 0.00 C ATOM 151 O PHE A 12 3.265 4.803 0.934 1.00 0.00 O ATOM 152 CB PHE A 12 3.576 3.101 -1.429 1.00 0.00 C ATOM 153 CG PHE A 12 2.856 1.897 -0.885 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.116 1.980 0.285 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.925 0.678 -1.542 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.460 0.873 0.786 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.270 -0.431 -1.045 1.00 0.00 C ATOM 158 CZ PHE A 12 1.537 -0.333 0.121 1.00 0.00 C ATOM 0 H PHE A 12 5.456 1.757 0.152 1.00 0.00 H new ATOM 0 HA PHE A 12 5.181 4.465 -1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.859 3.912 -1.560 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.970 2.861 -2.417 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.052 2.921 0.810 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.498 0.595 -2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.887 0.951 1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.331 -1.374 -1.568 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.025 -1.200 0.512 1.00 0.00 H new ATOM 168 N ASP A 13 4.792 3.449 1.889 1.00 0.00 N ATOM 169 CA ASP A 13 4.379 3.754 3.253 1.00 0.00 C ATOM 170 C ASP A 13 4.495 5.248 3.537 1.00 0.00 C ATOM 171 O ASP A 13 5.338 5.908 2.894 1.00 0.00 O ATOM 172 CB ASP A 13 5.232 2.964 4.251 1.00 0.00 C ATOM 173 CG ASP A 13 6.706 3.306 4.152 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.065 4.155 3.309 1.00 0.00 O ATOM 175 OD2 ASP A 13 7.503 2.723 4.918 1.00 0.00 O ATOM 176 OXT ASP A 13 3.742 5.746 4.401 1.00 0.00 O ATOM 0 H ASP A 13 5.564 2.785 1.822 1.00 0.00 H new ATOM 0 HA ASP A 13 3.334 3.464 3.365 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.882 3.167 5.263 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.097 1.897 4.075 1.00 0.00 H new TER 181 ASP A 13